# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_Eudpqtfa
_database_code_depnum_ccdc_archive 'CCDC 2010811'
loop_
_audit_author_name
_audit_author_address
'Ashis Patra'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Eudpqtfa3
_chemical_melting_point          ?
_chemical_formula_moiety         'C114 H84 Cl12 Eu2 N14 O12'
_chemical_formula_sum            'C114 H84 Cl12 Eu2 N14 O12'
_chemical_formula_weight         2571.30

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_HALL  '-P 1'

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

_cell_length_a                   12.2740(10)
_cell_length_b                   14.7071(13)
_cell_length_c                   15.7843(14)
_cell_angle_alpha                83.874(2)
_cell_angle_beta                 79.833(2)
_cell_angle_gamma                68.584(2)
_cell_volume                     2608.1(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9906
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      28.31

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1292
_exptl_absorpt_coefficient_mu    1.571
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7651
_exptl_absorpt_correction_T_max  0.7848
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33953
_diffrn_reflns_av_R_equivalents  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0602
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         26.05
_reflns_number_total             10287
_reflns_number_gt                8655
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0910P)²+25.1107P] 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         10287
_refine_ls_number_parameters     667
_refine_ls_number_restraints     5
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0707
_refine_ls_wR_factor_ref         0.1954
_refine_ls_wR_factor_gt          0.1764
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.087
_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
C1 C 0.6330(8) 0.6246(6) 0.7388(6) 0.0351(18) Uani 1 1 d . . .
H1 H 0.6326 0.6664 0.6886 0.042 Uiso 1 1 calc R . .
C2 C 0.6981(8) 0.6281(7) 0.8004(6) 0.042(2) Uani 1 1 d . . .
H2 H 0.7389 0.6729 0.7937 0.050 Uiso 1 1 calc R . .
C3 C 0.7027(8) 0.5659(7) 0.8712(6) 0.044(2) Uani 1 1 d . . .
H3 H 0.7473 0.5671 0.9143 0.053 Uiso 1 1 calc R . .
C4 C 0.6428(7) 0.5008(6) 0.8810(5) 0.0321(18) Uani 1 1 d . . .
C5 C 0.6452(9) 0.4322(7) 0.9547(5) 0.043(2) Uani 1 1 d . . .
C6 C 0.7089(11) 0.3679(9) 1.0828(6) 0.064(4) Uani 1 1 d . . .
H6 H 0.7514 0.3661 1.1281 0.077 Uiso 1 1 calc R . .
C7 C 0.6512(10) 0.3037(9) 1.0878(6) 0.061(4) Uani 1 1 d . . .
H7 H 0.6562 0.2585 1.1359 0.073 Uiso 1 1 calc R . .
C8 C 0.5846(8) 0.3686(7) 0.9614(5) 0.039(2) Uani 1 1 d . . .
C9 C 0.5136(7) 0.3708(6) 0.8956(5) 0.034(2) Uani 1 1 d . . .
C10 C 0.4488(9) 0.3101(8) 0.9005(7) 0.053(3) Uani 1 1 d . . .
H10 H 0.4515 0.2632 0.9471 0.064 Uiso 1 1 calc R . .
C11 C 0.3807(10) 0.3177(8) 0.8380(8) 0.059(3) Uani 1 1 d . . .
H11 H 0.3356 0.2766 0.8404 0.071 Uiso 1 1 calc R . .
C12 C 0.3797(8) 0.3883(7) 0.7701(7) 0.046(2) Uani 1 1 d . . .
H12 H 0.3318 0.3944 0.7271 0.055 Uiso 1 1 calc R . .
C13 C 0.5073(7) 0.4392(6) 0.8255(5) 0.0302(17) Uani 1 1 d . . .
C14 C 0.5752(7) 0.5030(6) 0.8167(5) 0.0273(16) Uani 1 1 d . . .
C15 C 0.3309(6) 0.7382(5) 0.6794(5) 0.0221(14) Uani 1 1 d . . .
C16 C 0.2533(6) 0.8342(5) 0.7137(4) 0.0237(15) Uani 1 1 d . . .
C17 C 0.1470(7) 0.8382(6) 0.7665(5) 0.0280(16) Uani 1 1 d . . .
H17 H 0.1246 0.7821 0.7738 0.034 Uiso 1 1 calc R . .
C18 C 0.0743(7) 0.9218(6) 0.8080(5) 0.0330(18) Uani 1 1 d . . .
H18 H 0.0011 0.9247 0.8417 0.040 Uiso 1 1 calc R . .
C19 C 0.1107(8) 1.0012(6) 0.7992(6) 0.039(2) Uani 1 1 d . . .
H19 H 0.0642 1.0575 0.8308 0.046 Uiso 1 1 calc R . .
C20 C 0.2116(8) 1.0009(6) 0.7466(6) 0.039(2) Uani 1 1 d . . .
H20 H 0.2330 1.0573 0.7413 0.047 Uiso 1 1 calc R . .
C21 C 0.2847(7) 0.9183(6) 0.6997(5) 0.0298(17) Uani 1 1 d . . .
C22 C 0.4284(8) 0.9941(6) 0.6230(6) 0.0333(18) Uani 1 1 d . . .
C23 C 0.3553(9) 1.0889(6) 0.6045(7) 0.046(2) Uani 1 1 d . . .
H23 H 0.2728 1.1034 0.6068 0.055 Uiso 1 1 calc R . .
C24 C 0.4019(9) 1.1625(6) 0.5825(7) 0.046(2) Uani 1 1 d . . .
H24 H 0.3506 1.2275 0.5717 0.056 Uiso 1 1 calc R . .
C25 C 0.5211(9) 1.1426(6) 0.5761(6) 0.042(2) Uani 1 1 d . . .
H25 H 0.5532 1.1929 0.5610 0.050 Uiso 1 1 calc R . .
C26 C 0.5932(8) 1.0476(6) 0.5923(6) 0.039(2) Uani 1 1 d . . .
C27 C 0.5494(7) 0.9719(6) 0.6157(6) 0.0349(19) Uani 1 1 d . . .
C28 C 0.6312(8) 0.8683(6) 0.6321(8) 0.047(2) Uani 1 1 d . . .
H28A H 0.6101 0.8463 0.6915 0.071 Uiso 1 1 calc R . .
H28B H 0.7131 0.8661 0.6235 0.071 Uiso 1 1 calc R . .
H28C H 0.6234 0.8253 0.5921 0.071 Uiso 1 1 calc R . .
C29 C 0.3007(6) 0.4483(5) 0.5441(5) 0.0214(15) Uani 1 1 d . . .
C30 C 0.1822(6) 0.4399(5) 0.5707(5) 0.0239(15) Uani 1 1 d . . .
C31 C 0.1498(7) 0.3807(6) 0.5240(5) 0.0287(16) Uani 1 1 d . . .
H31 H 0.2041 0.3480 0.4766 0.034 Uiso 1 1 calc R . .
C32 C 0.0424(7) 0.3677(6) 0.5439(6) 0.039(2) Uani 1 1 d . . .
H32 H 0.0243 0.3248 0.5126 0.047 Uiso 1 1 calc R . .
C33 C -0.0391(8) 0.4192(7) 0.6113(7) 0.045(2) Uani 1 1 d . . .
H33 H -0.1144 0.4126 0.6256 0.054 Uiso 1 1 calc R . .
C34 C -0.0102(8) 0.4796(6) 0.6570(6) 0.0362(19) Uani 1 1 d . . .
H34 H -0.0670 0.5145 0.7024 0.043 Uiso 1 1 calc R . .
C35 C 0.0993(7) 0.4917(5) 0.6393(5) 0.0262(16) Uani 1 1 d . . .
C36 C 0.0293(8) 0.6295(7) 0.7379(6) 0.038(2) Uani 1 1 d . . .
C37 C -0.0283(8) 0.7194(7) 0.6947(7) 0.044(2) Uani 1 1 d . . .
H37 H -0.0116 0.7265 0.6338 0.053 Uiso 1 1 calc R . .
C38 C -0.1081(9) 0.7965(7) 0.7409(8) 0.056(3) Uani 1 1 d . . .
H38 H -0.1416 0.8578 0.7116 0.067 Uiso 1 1 calc R . .
C39 C -0.1414(11) 0.7870(9) 0.8300(8) 0.059(3) Uani 1 1 d . . .
H39 H -0.1992 0.8388 0.8622 0.070 Uiso 1 1 calc R . .
C40 C -0.0844(9) 0.6971(8) 0.8674(7) 0.048(2) Uani 1 1 d . . .
C41 C 0.0007(8) 0.6149(7) 0.8253(6) 0.041(2) Uani 1 1 d . . .
C42 C 0.0577(11) 0.5188(9) 0.8701(7) 0.061(3) Uani 1 1 d . . .
H42A H -0.0031 0.4923 0.8976 0.092 Uiso 1 1 calc R . .
H42B H 0.0998 0.5278 0.9140 0.092 Uiso 1 1 calc R . .
H42C H 0.1139 0.4732 0.8281 0.092 Uiso 1 1 calc R . .
C43 C 0.3316(7) 0.6449(6) 0.4286(5) 0.0292(17) Uani 1 1 d . . .
C44 C 0.2227(6) 0.7312(5) 0.4318(5) 0.0217(14) Uani 1 1 d . . .
C45 C 0.1680(7) 0.7738(6) 0.5101(5) 0.0292(17) Uani 1 1 d . . .
H45 H 0.2034 0.7468 0.5603 0.035 Uiso 1 1 calc R . .
C46 C 0.0639(7) 0.8543(6) 0.5174(5) 0.0312(17) Uani 1 1 d . . .
H46 H 0.0279 0.8821 0.5716 0.037 Uiso 1 1 calc R . .
C47 C 0.0133(7) 0.8936(6) 0.4430(5) 0.0316(17) Uani 1 1 d . . .
H47 H -0.0577 0.9491 0.4466 0.038 Uiso 1 1 calc R . .
C48 C 0.0640(7) 0.8536(6) 0.3653(5) 0.0343(19) Uani 1 1 d . . .
H48 H 0.0283 0.8821 0.3156 0.041 Uiso 1 1 calc R . .
C49 C 0.1690(7) 0.7703(6) 0.3575(5) 0.0281(16) Uani 1 1 d . . .
C50 C 0.1776(14) 0.7700(13) 0.2008(10) 0.122(4) Uani 1 1 d D . .
C51 C 0.1115(13) 0.7288(12) 0.1627(8) 0.122(4) Uani 1 1 d D . .
H51 H 0.0878 0.6773 0.1911 0.147 Uiso 1 1 calc R . .
C52 C 0.0817(14) 0.7684(13) 0.0786(8) 0.122(4) Uani 1 1 d D . .
H52 H 0.0417 0.7414 0.0478 0.147 Uiso 1 1 calc R . .
C53 C 0.1128(13) 0.8449(13) 0.0461(10) 0.122(4) Uani 1 1 d D . .
H53 H 0.0869 0.8726 -0.0073 0.147 Uiso 1 1 calc R . .
C54 C 0.1765(13) 0.8888(12) 0.0785(9) 0.122(4) Uani 1 1 d D . .
C55 C 0.2102(17) 0.8506(16) 0.1582(9) 0.122(4) Uani 1 1 d D . .
C56 C 0.2727(17) 0.8932(15) 0.1915(12) 0.143(10) Uani 1 1 d . . .
H56A H 0.3329 0.9043 0.1462 0.214 Uiso 1 1 calc R . .
H56B H 0.3113 0.8504 0.2377 0.214 Uiso 1 1 calc R . .
H56C H 0.2193 0.9559 0.2147 0.214 Uiso 1 1 calc R . .
C57 C 0.557(2) 1.0017(18) 0.127(3) 0.26(2) Uani 1 1 d . . .
H57 H 0.5915 0.9971 0.1809 0.313 Uiso 1 1 calc R . .
Cl1 Cl 0.7439(2) 1.0252(2) 0.5826(3) 0.0712(9) Uani 1 1 d . . .
Cl2 Cl -0.1295(3) 0.6822(3) 0.97942(19) 0.0845(11) Uani 1 1 d . . .
Cl3 Cl 0.1888(7) 0.9734(7) 0.0176(3) 0.279(7) Uani 1 1 d . . .
Cl4 Cl 0.5425(8) 1.1150(6) 0.1026(6) 0.189(3) Uani 1 1 d . . .
Cl5 Cl 0.6761(10) 0.9114(5) 0.0767(6) 0.239(5) Uani 1 1 d . . .
Cl6 Cl 0.4561(15) 0.9736(11) 0.1691(11) 0.362(10) Uani 1 1 d . . .
Eu1 Eu 0.47521(3) 0.55324(2) 0.61594(2) 0.01915(13) Uani 1 1 d . . .
N1 N 0.5699(6) 0.5651(5) 0.7457(4) 0.0266(14) Uani 1 1 d . . .
N2 N 0.4418(6) 0.4467(5) 0.7627(4) 0.0313(15) Uani 1 1 d . . .
N3 N 0.7085(8) 0.4331(6) 1.0174(5) 0.056(3) Uani 1 1 d . . .
N4 N 0.5878(7) 0.3015(6) 1.0278(4) 0.052(2) Uani 1 1 d . . .
N5 N 0.3847(6) 0.9173(5) 0.6454(5) 0.0367(17) Uani 1 1 d . . .
H5 H 0.4274 0.8615 0.6214 0.044 Uiso 1 1 calc R . .
N6 N 0.1217(6) 0.5538(5) 0.6887(4) 0.0299(14) Uani 1 1 d . . .
H6A H 0.1957 0.5467 0.6901 0.036 Uiso 1 1 calc R . .
N7 N 0.2177(7) 0.7296(6) 0.2791(5) 0.044(2) Uani 1 1 d . . .
H7A H 0.2785 0.6743 0.2778 0.053 Uiso 1 1 calc R . .
O1 O 0.4307(4) 0.7275(4) 0.6329(4) 0.0270(11) Uani 1 1 d . . .
O2 O 0.2985(4) 0.6639(4) 0.6970(3) 0.0229(10) Uani 1 1 d . . .
O3 O 0.3409(5) 0.4823(4) 0.5977(3) 0.0270(11) Uani 1 1 d . . .
O4 O 0.3578(5) 0.4200(4) 0.4712(3) 0.0263(11) Uani 1 1 d . . .
O5 O 0.3941(5) 0.6209(5) 0.4885(4) 0.0396(15) Uani 1 1 d . . .
O6 O 0.3638(5) 0.5924(4) 0.3635(4) 0.0413(15) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.350(11) . ?
C1 C2 1.379(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.362(14) . ?
C2 H2 0.9500 . ?
C3 C4 1.387(14) . ?
C3 H3 0.9500 . ?
C4 C14 1.410(11) . ?
C4 C5 1.452(12) . ?
C5 N3 1.367(12) . ?
C5 C8 1.378(15) . ?
C6 N3 1.331(15) . ?
C6 C7 1.361(19) . ?
C6 H6 0.9500 . ?
C7 N4 1.337(15) . ?
C7 H7 0.9500 . ?
C8 N4 1.357(11) . ?
C8 C9 1.460(13) . ?
C9 C10 1.384(14) . ?
C9 C13 1.406(10) . ?
C10 C11 1.373(15) . ?
C10 H10 0.9500 . ?
C11 C12 1.409(12) . ?
C11 H11 0.9500 . ?
C12 N2 1.326(12) . ?
C12 H12 0.9500 . ?
C13 N2 1.355(10) . ?
C13 C14 1.449(12) . ?
C14 N1 1.363(10) . ?
C15 O1 1.276(9) . ?
C15 O2 1.281(9) . ?
C15 C16 1.481(10) . ?
C16 C17 1.403(11) . ?
C16 C21 1.411(11) . ?
C17 C18 1.379(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(13) . ?
C18 H18 0.9500 . ?
C19 C20 1.363(13) . ?
C19 H19 0.9500 . ?
C20 C21 1.410(11) . ?
C20 H20 0.9500 . ?
C21 N5 1.363(11) . ?
C22 C27 1.386(12) . ?
C22 C23 1.388(12) . ?
C22 N5 1.407(10) . ?
C23 C24 1.387(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.370(14) . ?
C24 H24 0.9500 . ?
C25 C26 1.379(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.394(12) . ?
C26 Cl1 1.737(10) . ?
C27 C28 1.512(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O4 1.261(9) . ?
C29 O3 1.276(9) . ?
C29 C30 1.487(10) . ?
C30 C31 1.397(10) . ?
C30 C35 1.418(11) . ?
C31 C32 1.377(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.396(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.395(11) . ?
C34 H34 0.9500 . ?
C35 N6 1.390(10) . ?
C36 C41 1.376(13) . ?
C36 C37 1.417(13) . ?
C36 N6 1.441(11) . ?
C37 C38 1.375(14) . ?
C37 H37 0.9500 . ?
C38 C39 1.401(17) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(16) . ?
C39 H39 0.9500 . ?
C40 C41 1.414(13) . ?
C40 Cl2 1.771(11) . ?
C41 C42 1.492(14) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 O5 1.262(9) . ?
C43 O6 1.269(11) . ?
C43 C44 1.467(10) . ?
C43 Eu1 3.067(8) 2_666 ?
C44 C45 1.391(11) . ?
C44 C49 1.412(10) . ?
C45 C46 1.386(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.396(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.361(12) . ?
C47 H47 0.9500 . ?
C48 C49 1.414(11) . ?
C48 H48 0.9500 . ?
C49 N7 1.372(10) . ?
C50 N7 1.402(17) . ?
C50 C51 1.412(17) . ?
C50 C55 1.45(3) . ?
C51 C52 1.444(14) . ?
C51 H51 0.9500 . ?
C52 C53 1.341(17) . ?
C52 H52 0.9500 . ?
C53 C54 1.368(17) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(15) . ?
C54 Cl3 1.53(2) . ?
C55 C56 1.35(3) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 Cl6 1.47(2) . ?
C57 Cl4 1.62(2) . ?
C57 Cl5 1.71(3) . ?
C57 H57 1.0000 . ?
Eu1 O3 2.319(5) . ?
Eu1 O6 2.363(5) 2_666 ?
Eu1 O5 2.363(5) . ?
Eu1 O4 2.393(5) 2_666 ?
Eu1 O2 2.424(5) . ?
Eu1 O1 2.451(5) . ?
Eu1 N1 2.578(6) . ?
Eu1 N2 2.711(6) . ?
Eu1 O5 2.970(7) 2_666 ?
Eu1 C43 3.067(8) 2_666 ?
Eu1 Eu1 3.9949(8) 2_666 ?
N5 H5 0.8800 . ?
N6 H6A 0.8800 . ?
N7 H7A 0.8800 . ?
O4 Eu1 2.393(5) 2_666 ?
O5 Eu1 2.970(7) 2_666 ?
O6 Eu1 2.363(5) 2_666 ?

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
N1 C1 C2 123.8(8) . . ?
N1 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C3 C2 C1 118.5(9) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C2 C3 C4 120.5(8) . . ?
C2 C3 H3 119.7 . . ?
C4 C3 H3 119.7 . . ?
C3 C4 C14 118.0(8) . . ?
C3 C4 C5 123.0(8) . . ?
C14 C4 C5 119.0(8) . . ?
N3 C5 C8 120.9(9) . . ?
N3 C5 C4 118.2(10) . . ?
C8 C5 C4 120.9(8) . . ?
N3 C6 C7 123.0(10) . . ?
N3 C6 H6 118.5 . . ?
C7 C6 H6 118.5 . . ?
N4 C7 C6 122.9(10) . . ?
N4 C7 H7 118.5 . . ?
C6 C7 H7 118.5 . . ?
N4 C8 C5 122.6(9) . . ?
N4 C8 C9 116.8(9) . . ?
C5 C8 C9 120.5(8) . . ?
C10 C9 C13 118.2(8) . . ?
C10 C9 C8 122.7(8) . . ?
C13 C9 C8 119.0(8) . . ?
C11 C10 C9 120.1(8) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 117.8(10) . . ?
C10 C11 H11 121.1 . . ?
C12 C11 H11 121.1 . . ?
N2 C12 C11 123.7(9) . . ?
N2 C12 H12 118.1 . . ?
C11 C12 H12 118.1 . . ?
N2 C13 C9 122.5(8) . . ?
N2 C13 C14 117.2(7) . . ?
C9 C13 C14 120.3(8) . . ?
N1 C14 C4 121.9(8) . . ?
N1 C14 C13 118.0(7) . . ?
C4 C14 C13 120.1(7) . . ?
O1 C15 O2 119.0(6) . . ?
O1 C15 C16 121.2(6) . . ?
O2 C15 C16 119.8(6) . . ?
C17 C16 C21 119.6(7) . . ?
C17 C16 C15 117.2(7) . . ?
C21 C16 C15 123.1(7) . . ?
C18 C17 C16 121.4(8) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 H17 119.3 . . ?
C17 C18 C19 118.4(8) . . ?
C17 C18 H18 120.8 . . ?
C19 C18 H18 120.8 . . ?
C20 C19 C18 121.7(8) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 121.2(8) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 H20 119.4 . . ?
N5 C21 C20 122.1(8) . . ?
N5 C21 C16 120.5(7) . . ?
C20 C21 C16 117.3(8) . . ?
C27 C22 C23 119.9(8) . . ?
C27 C22 N5 117.8(7) . . ?
C23 C22 N5 122.2(8) . . ?
C24 C23 C22 120.4(9) . . ?
C24 C23 H23 119.8 . . ?
C22 C23 H23 119.8 . . ?
C25 C24 C23 120.7(8) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 118.3(8) . . ?
C24 C25 H25 120.9 . . ?
C26 C25 H25 120.9 . . ?
C25 C26 C27 122.7(9) . . ?
C25 C26 Cl1 116.8(7) . . ?
C27 C26 Cl1 120.5(7) . . ?
C22 C27 C26 118.0(8) . . ?
C22 C27 C28 120.7(7) . . ?
C26 C27 C28 121.3(8) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 O3 123.0(7) . . ?
O4 C29 C30 119.3(6) . . ?
O3 C29 C30 117.6(7) . . ?
C31 C30 C35 118.6(7) . . ?
C31 C30 C29 118.4(7) . . ?
C35 C30 C29 123.1(7) . . ?
C32 C31 C30 122.8(8) . . ?
C32 C31 H31 118.6 . . ?
C30 C31 H31 118.6 . . ?
C31 C32 C33 118.4(8) . . ?
C31 C32 H32 120.8 . . ?
C33 C32 H32 120.8 . . ?
C34 C33 C32 119.9(8) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 122.5(8) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
N6 C35 C34 119.0(7) . . ?
N6 C35 C30 123.2(7) . . ?
C34 C35 C30 117.8(7) . . ?
C41 C36 C37 121.2(9) . . ?
C41 C36 N6 120.2(8) . . ?
C37 C36 N6 118.6(8) . . ?
C38 C37 C36 120.2(10) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
C37 C38 C39 121.6(11) . . ?
C37 C38 H38 119.2 . . ?
C39 C38 H38 119.2 . . ?
C40 C39 C38 115.1(11) . . ?
C40 C39 H39 122.5 . . ?
C38 C39 H39 122.5 . . ?
C39 C40 C41 126.9(10) . . ?
C39 C40 Cl2 115.7(8) . . ?
C41 C40 Cl2 117.3(9) . . ?
C36 C41 C40 114.9(9) . . ?
C36 C41 C42 121.1(9) . . ?
C40 C41 C42 123.9(9) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O5 C43 O6 119.0(7) . . ?
O5 C43 C44 122.2(8) . . ?
O6 C43 C44 118.8(7) . . ?
O5 C43 Eu1 73.6(5) . 2_666 ?
O6 C43 Eu1 45.7(4) . 2_666 ?
C44 C43 Eu1 163.1(6) . 2_666 ?
C45 C44 C49 118.8(7) . . ?
C45 C44 C43 119.7(7) . . ?
C49 C44 C43 121.4(7) . . ?
C46 C45 C44 122.3(7) . . ?
C46 C45 H45 118.8 . . ?
C44 C45 H45 118.8 . . ?
C45 C46 C47 118.2(7) . . ?
C45 C46 H46 120.9 . . ?
C47 C46 H46 120.9 . . ?
C48 C47 C46 121.1(7) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 121.1(7) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 H48 119.4 . . ?
N7 C49 C44 121.2(7) . . ?
N7 C49 C48 120.4(7) . . ?
C44 C49 C48 118.4(7) . . ?
N7 C50 C51 119.9(17) . . ?
N7 C50 C55 118.9(16) . . ?
C51 C50 C55 121.0(15) . . ?
C50 C51 C52 117.1(18) . . ?
C50 C51 H51 121.5 . . ?
C52 C51 H51 121.5 . . ?
C53 C52 C51 117.1(19) . . ?
C53 C52 H52 121.5 . . ?
C51 C52 H52 121.5 . . ?
C52 C53 C54 129.4(17) . . ?
C52 C53 H53 115.3 . . ?
C54 C53 H53 115.3 . . ?
C53 C54 C55 115(2) . . ?
C53 C54 Cl3 109.7(13) . . ?
C55 C54 Cl3 135(2) . . ?
C56 C55 C54 116(2) . . ?
C56 C55 C50 123.8(14) . . ?
C54 C55 C50 120(2) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Cl6 C57 Cl4 121.5(17) . . ?
Cl6 C57 Cl5 116(2) . . ?
Cl4 C57 Cl5 119.2(13) . . ?
Cl6 C57 H57 95.5 . . ?
Cl4 C57 H57 95.5 . . ?
Cl5 C57 H57 95.5 . . ?
O3 Eu1 O6 97.8(2) . 2_666 ?
O3 Eu1 O5 70.90(19) . . ?
O6 Eu1 O5 129.1(2) 2_666 . ?
O3 Eu1 O4 135.74(18) . 2_666 ?
O6 Eu1 O4 75.6(2) 2_666 2_666 ?
O5 Eu1 O4 79.78(19) . 2_666 ?
O3 Eu1 O2 80.79(17) . . ?
O6 Eu1 O2 140.19(19) 2_666 . ?
O5 Eu1 O2 88.4(2) . . ?
O4 Eu1 O2 131.61(17) 2_666 . ?
O3 Eu1 O1 126.00(18) . . ?
O6 Eu1 O1 135.3(2) 2_666 . ?
O5 Eu1 O1 79.5(2) . . ?
O4 Eu1 O1 77.95(17) 2_666 . ?
O2 Eu1 O1 53.72(16) . . ?
O3 Eu1 N1 133.7(2) . . ?
O6 Eu1 N1 69.6(2) 2_666 . ?
O5 Eu1 N1 151.2(2) . . ?
O4 Eu1 N1 85.82(19) 2_666 . ?
O2 Eu1 N1 82.68(18) . . ?
O1 Eu1 N1 73.1(2) . . ?
O3 Eu1 N2 72.6(2) . . ?
O6 Eu1 N2 65.2(2) 2_666 . ?
O5 Eu1 N2 142.3(2) . . ?
O4 Eu1 N2 135.30(19) 2_666 . ?
O2 Eu1 N2 76.73(19) . . ?
O1 Eu1 N2 115.8(2) . . ?
N1 Eu1 N2 61.5(2) . . ?
O3 Eu1 O5 72.31(17) . 2_666 ?
O6 Eu1 O5 46.57(19) 2_666 2_666 ?
O5 Eu1 O5 83.6(2) . 2_666 ?
O4 Eu1 O5 72.12(17) 2_666 2_666 ?
O2 Eu1 O5 153.09(16) . 2_666 ?
O1 Eu1 O5 147.79(16) . 2_666 ?
N1 Eu1 O5 115.48(18) . 2_666 ?
N2 Eu1 O5 94.12(19) . 2_666 ?
O3 Eu1 C43 86.5(2) . 2_666 ?
O6 Eu1 C43 22.6(2) 2_666 2_666 ?
O5 Eu1 C43 106.8(2) . 2_666 ?
O4 Eu1 C43 70.87(18) 2_666 2_666 ?
O2 Eu1 C43 155.80(18) . 2_666 ?
O1 Eu1 C43 146.18(19) . 2_666 ?
N1 Eu1 C43 91.6(2) . 2_666 ?
N2 Eu1 C43 79.9(2) . 2_666 ?
O5 Eu1 C43 24.07(18) 2_666 2_666 ?
O3 Eu1 Eu1 65.20(13) . 2_666 ?
O6 Eu1 Eu1 82.06(16) 2_666 2_666 ?
O5 Eu1 Eu1 47.63(17) . 2_666 ?
O4 Eu1 Eu1 70.54(12) 2_666 2_666 ?
O2 Eu1 Eu1 130.29(12) . 2_666 ?
O1 Eu1 Eu1 121.44(13) . 2_666 ?
N1 Eu1 Eu1 146.96(14) . 2_666 ?
N2 Eu1 Eu1 121.43(16) . 2_666 ?
O5 Eu1 Eu1 36.01(10) 2_666 2_666 ?
C43 Eu1 Eu1 59.48(15) 2_666 2_666 ?
C1 N1 C14 117.2(7) . . ?
C1 N1 Eu1 119.2(5) . . ?
C14 N1 Eu1 122.8(5) . . ?
C12 N2 C13 117.6(7) . . ?
C12 N2 Eu1 122.7(6) . . ?
C13 N2 Eu1 118.7(5) . . ?
C6 N3 C5 115.6(11) . . ?
C7 N4 C8 114.9(11) . . ?
C21 N5 C22 128.2(7) . . ?
C21 N5 H5 115.9 . . ?
C22 N5 H5 115.9 . . ?
C35 N6 C36 123.1(7) . . ?
C35 N6 H6A 118.5 . . ?
C36 N6 H6A 118.5 . . ?
C49 N7 C50 124.7(8) . . ?
C49 N7 H7A 117.7 . . ?
C50 N7 H7A 117.7 . . ?
C15 O1 Eu1 93.1(4) . . ?
C15 O2 Eu1 94.2(4) . . ?
C29 O3 Eu1 145.9(5) . . ?
C29 O4 Eu1 133.3(5) . 2_666 ?
C43 O5 Eu1 164.3(5) . . ?
C43 O5 Eu1 82.3(5) . 2_666 ?
Eu1 O5 Eu1 96.4(2) . 2_666 ?
C43 O6 Eu1 111.7(5) . 2_666 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         5.837
_refine_diff_density_min         -2.442
_refine_diff_density_rms         0.208
####################################################################### 
# 
# 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_Tbdpqtfa
_database_code_depnum_ccdc_archive 'CCDC 2010813'
loop_
_audit_author_name
_audit_author_address
'Ashis Patra'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Tbdpqtfa3
_chemical_melting_point          ?
_chemical_formula_moiety         'C114 H84 Cl12 N14 O12 Tb2'
_chemical_formula_sum            'C114 H84 Cl12 N14 O12 Tb2'
_chemical_formula_weight         2585.22

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_HALL  '-P 1'

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

_cell_length_a                   12.1852(11)
_cell_length_b                   14.6493(12)
_cell_length_c                   15.8587(13)
_cell_angle_alpha                83.611(2)
_cell_angle_beta                 80.232(2)
_cell_angle_gamma                68.241(2)
_cell_volume                     2587.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9926
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.23

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1296
_exptl_absorpt_coefficient_mu    1.738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7226
_exptl_absorpt_correction_T_max  0.7226
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32323
_diffrn_reflns_av_R_equivalents  0.0570
_diffrn_reflns_av_sigmaI/netI    0.0626
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         26.05
_reflns_number_total             10209
_reflns_number_gt                8428
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.1025P)²+19.6903P] 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         10209
_refine_ls_number_parameters     637
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0804
_refine_ls_R_factor_gt           0.0622
_refine_ls_wR_factor_ref         0.1834
_refine_ls_wR_factor_gt          0.1613
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.014
_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
C1 C 0.6156(8) 0.6156(7) 0.2376(7) 0.048(2) Uani 1 1 d . . .
H1 H 0.6607 0.6098 0.2826 0.057 Uiso 1 1 calc R . .
C2 C 0.6193(9) 0.6855(8) 0.1705(8) 0.062(3) Uani 1 1 d . . .
H2 H 0.6643 0.7265 0.1701 0.075 Uiso 1 1 calc R . .
C3 C 0.5551(8) 0.6923(7) 0.1053(6) 0.055(3) Uani 1 1 d . . .
H3 H 0.5557 0.7385 0.0583 0.066 Uiso 1 1 calc R . .
C4 C 0.4894(7) 0.6320(6) 0.1076(5) 0.039(2) Uani 1 1 d . . .
C5 C 0.4218(9) 0.6347(7) 0.0399(5) 0.0558(12) Uani 1 1 d . . .
C6 C 0.3628(9) 0.6986(7) -0.0885(5) 0.0558(12) Uani 1 1 d . . .
H6 H 0.3598 0.7442 -0.1364 0.067 Uiso 1 1 calc R . .
C7 C 0.3060(9) 0.6352(7) -0.0868(5) 0.0558(12) Uani 1 1 d . . .
H7 H 0.2683 0.6362 -0.1348 0.067 Uiso 1 1 calc R . .
C8 C 0.3595(9) 0.5721(7) 0.0436(5) 0.0558(12) Uani 1 1 d . . .
C9 C 0.3569(7) 0.5044(6) 0.1184(5) 0.0359(19) Uani 1 1 d . . .
C10 C 0.2942(8) 0.4402(7) 0.1272(6) 0.048(2) Uani 1 1 d . . .
H10 H 0.2525 0.4375 0.0826 0.058 Uiso 1 1 calc R . .
C11 C 0.2932(7) 0.3815(6) 0.2002(6) 0.042(2) Uani 1 1 d . . .
H11 H 0.2502 0.3381 0.2070 0.050 Uiso 1 1 calc R . .
C12 C 0.3547(6) 0.3855(6) 0.2641(5) 0.0311(16) Uani 1 1 d . . .
H12 H 0.3516 0.3452 0.3150 0.037 Uiso 1 1 calc R . .
C13 C 0.4206(6) 0.5028(5) 0.1853(4) 0.0283(16) Uani 1 1 d . . .
C14 C 0.4904(6) 0.5652(6) 0.1786(4) 0.0301(17) Uani 1 1 d . . .
C15 C 0.6671(6) 0.2643(5) 0.3156(4) 0.0225(14) Uani 1 1 d . . .
C16 C 0.7472(6) 0.1680(5) 0.2820(4) 0.0232(14) Uani 1 1 d . . .
C17 C 0.8531(6) 0.1649(5) 0.2291(4) 0.0253(14) Uani 1 1 d . . .
H17 H 0.8752 0.2214 0.2221 0.030 Uiso 1 1 calc R . .
C18 C 0.9258(7) 0.0815(6) 0.1870(5) 0.0303(16) Uani 1 1 d . . .
H18 H 0.9989 0.0794 0.1533 0.036 Uiso 1 1 calc R . .
C19 C 0.8908(7) 0.0015(6) 0.1947(5) 0.0350(18) Uani 1 1 d . . .
H19 H 0.9377 -0.0547 0.1630 0.042 Uiso 1 1 calc R . .
C20 C 0.7885(7) 0.0017(6) 0.2477(6) 0.0386(19) Uani 1 1 d . . .
H20 H 0.7671 -0.0549 0.2526 0.046 Uiso 1 1 calc R . .
C21 C 0.7154(6) 0.0835(5) 0.2947(5) 0.0289(15) Uani 1 1 d . . .
C22 C 0.5744(7) 0.0066(5) 0.3734(6) 0.0355(18) Uani 1 1 d . . .
C23 C 0.6491(8) -0.0895(6) 0.3898(7) 0.045(2) Uani 1 1 d . . .
H23 H 0.7328 -0.1048 0.3844 0.054 Uiso 1 1 calc R . .
C24 C 0.6034(8) -0.1630(6) 0.4137(6) 0.043(2) Uani 1 1 d . . .
H24 H 0.6561 -0.2286 0.4233 0.052 Uiso 1 1 calc R . .
C25 C 0.4828(8) -0.1429(6) 0.4239(6) 0.0392(19) Uani 1 1 d . . .
H25 H 0.4515 -0.1938 0.4401 0.047 Uiso 1 1 calc R . .
C26 C 0.4083(7) -0.0472(6) 0.4100(6) 0.0359(18) Uani 1 1 d . . .
C27 C 0.4504(7) 0.0294(5) 0.3851(5) 0.0309(16) Uani 1 1 d . . .
C28 C 0.3670(7) 0.1351(6) 0.3720(6) 0.041(2) Uani 1 1 d . . .
H28A H 0.3888 0.1609 0.3145 0.061 Uiso 1 1 calc R . .
H28B H 0.3737 0.1753 0.4149 0.061 Uiso 1 1 calc R . .
H28C H 0.2847 0.1373 0.3781 0.061 Uiso 1 1 calc R . .
C29 C 0.6958(6) 0.5510(4) 0.4613(4) 0.0202(13) Uani 1 1 d . . .
C30 C 0.8153(6) 0.5591(5) 0.4316(4) 0.0228(14) Uani 1 1 d . . .
C31 C 0.8487(6) 0.6191(5) 0.4771(5) 0.0257(14) Uani 1 1 d . . .
H31 H 0.7955 0.6516 0.5247 0.031 Uiso 1 1 calc R . .
C32 C 0.9559(7) 0.6323(6) 0.4549(6) 0.0374(18) Uani 1 1 d . . .
H32 H 0.9754 0.6751 0.4855 0.045 Uiso 1 1 calc R . .
C33 C 1.0352(7) 0.5826(6) 0.3873(6) 0.0378(18) Uani 1 1 d . . .
H33 H 1.1100 0.5906 0.3715 0.045 Uiso 1 1 calc R . .
C34 C 1.0051(7) 0.5211(6) 0.3429(5) 0.0350(17) Uani 1 1 d . . .
H34 H 1.0609 0.4865 0.2972 0.042 Uiso 1 1 calc R . .
C35 C 0.8961(6) 0.5085(5) 0.3629(5) 0.0267(15) Uani 1 1 d . . .
C36 C 0.9657(8) 0.3709(6) 0.2653(6) 0.0392(19) Uani 1 1 d . . .
C37 C 1.0255(7) 0.2805(6) 0.3071(6) 0.0403(19) Uani 1 1 d . . .
H37 H 1.0092 0.2731 0.3677 0.048 Uiso 1 1 calc R . .
C38 C 1.1070(8) 0.2026(7) 0.2626(7) 0.054(2) Uani 1 1 d . . .
H38 H 1.1425 0.1410 0.2918 0.064 Uiso 1 1 calc R . .
C39 C 1.1377(10) 0.2145(9) 0.1731(7) 0.058(3) Uani 1 1 d . . .
H39 H 1.1959 0.1632 0.1404 0.070 Uiso 1 1 calc R . .
C40 C 1.0773(8) 0.3058(7) 0.1364(6) 0.045(2) Uani 1 1 d . . .
C41 C 0.9920(8) 0.3861(7) 0.1793(6) 0.043(2) Uani 1 1 d . . .
C42 C 0.9317(10) 0.4832(8) 0.1356(7) 0.060(3) Uani 1 1 d . . .
H42A H 0.8814 0.4756 0.0968 0.090 Uiso 1 1 calc R . .
H42B H 0.9920 0.5074 0.1027 0.090 Uiso 1 1 calc R . .
H42C H 0.8822 0.5303 0.1785 0.090 Uiso 1 1 calc R . .
C43 C 0.6682(6) 0.3450(5) 0.5605(5) 0.0291(16) Uani 1 1 d . . .
C44 C 0.7829(6) 0.2620(5) 0.5638(4) 0.0219(14) Uani 1 1 d . . .
C45 C 0.8439(7) 0.2148(5) 0.4892(4) 0.0268(15) Uani 1 1 d . . .
H45 H 0.8110 0.2370 0.4372 0.032 Uiso 1 1 calc R . .
C46 C 0.9499(7) 0.1373(5) 0.4886(5) 0.0289(15) Uani 1 1 d . . .
H46 H 0.9901 0.1067 0.4366 0.035 Uiso 1 1 calc R . .
C47 C 0.9986(7) 0.1036(5) 0.5638(5) 0.0307(16) Uani 1 1 d . . .
H47 H 1.0718 0.0493 0.5637 0.037 Uiso 1 1 calc R . .
C48 C 0.9408(6) 0.1489(5) 0.6390(5) 0.0313(16) Uani 1 1 d . . .
H48 H 0.9747 0.1252 0.6905 0.038 Uiso 1 1 calc R . .
C49 C 0.8325(6) 0.2294(5) 0.6405(4) 0.0255(15) Uani 1 1 d . . .
C50 C 0.8149(11) 0.2348(10) 0.7962(8) 0.084(2) Uani 1 1 d D . .
C51 C 0.8820(10) 0.2799(9) 0.8310(6) 0.084(2) Uani 1 1 d D . .
H51 H 0.9042 0.3315 0.8007 0.101 Uiso 1 1 calc R . .
C52 C 0.9142(11) 0.2420(9) 0.9153(6) 0.084(2) Uani 1 1 d D . .
H52 H 0.9563 0.2697 0.9436 0.101 Uiso 1 1 calc R . .
C53 C 0.8822(10) 0.1655(9) 0.9528(8) 0.084(2) Uani 1 1 d D . .
H53 H 0.9047 0.1413 1.0078 0.101 Uiso 1 1 calc R . .
C54 C 0.8205(10) 0.1201(9) 0.9186(7) 0.084(2) Uani 1 1 d D . .
C55 C 0.7824(12) 0.1558(11) 0.8381(7) 0.084(2) Uani 1 1 d D . .
C56 C 0.7178(12) 0.1107(10) 0.8026(9) 0.083(4) Uani 1 1 d . . .
H56A H 0.6748 0.1555 0.7586 0.124 Uiso 1 1 calc R . .
H56B H 0.6605 0.0955 0.8479 0.124 Uiso 1 1 calc R . .
H56C H 0.7731 0.0497 0.7769 0.124 Uiso 1 1 calc R . .
C57 C 0.5563(19) 0.9937(19) 0.110(2) 0.208(17) Uani 1 1 d . . .
H57 H 0.5050 0.9993 0.0648 0.250 Uiso 1 1 calc R . .
Cl1 Cl 0.2560(2) -0.02422(17) 0.4244(2) 0.0574(7) Uani 1 1 d . . .
Cl2 Cl 1.1185(3) 0.3214(3) 0.02489(17) 0.0779(9) Uani 1 1 d . . .
Cl3 Cl 0.7983(5) 0.0300(4) 0.9774(3) 0.195(4) Uani 1 1 d . . .
Cl4 Cl 0.6567(16) 0.9079(8) 0.0704(10) 0.377(10) Uani 1 1 d . . .
Cl5 Cl 0.465(2) 0.9782(16) 0.1828(13) 0.547(18) Uani 1 1 d . . .
Cl6 Cl 0.5304(12) 1.1115(10) 0.1038(10) 0.326(7) Uani 1 1 d . . .
N1 N 0.5535(6) 0.5568(5) 0.2429(4) 0.0322(14) Uani 1 1 d . . .
N2 N 0.4187(5) 0.4436(4) 0.2576(4) 0.0260(13) Uani 1 1 d . . .
N3 N 0.4221(7) 0.7010(6) -0.0276(4) 0.0558(12) Uani 1 1 d . . .
N4 N 0.2998(7) 0.5701(6) -0.0204(4) 0.0558(12) Uani 1 1 d . . .
N5 N 0.6151(6) 0.0839(5) 0.3492(5) 0.0377(16) Uani 1 1 d . . .
H5 H 0.5706 0.1405 0.3717 0.045 Uiso 1 1 calc R . .
N6 N 0.8726(6) 0.4464(5) 0.3153(4) 0.0306(14) Uani 1 1 d . . .
H6A H 0.7979 0.4528 0.3154 0.037 Uiso 1 1 calc R . .
N7 N 0.7786(6) 0.2741(5) 0.7161(4) 0.0382(16) Uani 1 1 d . . .
H7A H 0.7181 0.3304 0.7144 0.046 Uiso 1 1 calc R . .
O1 O 0.6996(4) 0.3382(3) 0.3012(3) 0.0220(10) Uani 1 1 d . . .
O2 O 0.5655(4) 0.2745(3) 0.3576(3) 0.0284(11) Uani 1 1 d . . .
O3 O 0.6529(4) 0.5161(4) 0.4105(4) 0.0310(12) Uani 1 1 d . . .
O4 O 0.6411(4) 0.5804(4) 0.5332(3) 0.0265(10) Uani 1 1 d . . .
O5 O 0.6152(5) 0.3563(5) 0.4966(4) 0.0479(17) Uani 1 1 d . . .
O6 O 0.6279(5) 0.4021(4) 0.6208(4) 0.0393(14) Uani 1 1 d . . .
Tb1 Tb 0.52446(3) 0.44524(2) 0.382798(19) 0.01965(12) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.329(11) . ?
C1 C2 1.400(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.373(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.391(14) . ?
C3 H3 0.9500 . ?
C4 C14 1.405(10) . ?
C4 C5 1.450(13) . ?
C5 N3 1.363(12) . ?
C5 C8 1.382(16) . ?
C6 N3 1.311(12) . ?
C6 C7 1.344(16) . ?
C6 H6 0.9500 . ?
C7 N4 1.353(12) . ?
C7 H7 0.9500 . ?
C8 N4 1.352(12) . ?
C8 C9 1.463(12) . ?
C9 C10 1.398(14) . ?
C9 C13 1.410(10) . ?
C10 C11 1.365(14) . ?
C10 H10 0.9500 . ?
C11 C12 1.377(11) . ?
C11 H11 0.9500 . ?
C12 N2 1.338(10) . ?
C12 H12 0.9500 . ?
C13 N2 1.361(9) . ?
C13 C14 1.446(11) . ?
C14 N1 1.348(10) . ?
C15 O2 1.267(8) . ?
C15 O1 1.270(8) . ?
C15 C16 1.481(9) . ?
C16 C17 1.403(10) . ?
C16 C21 1.413(10) . ?
C17 C18 1.378(10) . ?
C17 H17 0.9500 . ?
C18 C19 1.375(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.379(12) . ?
C19 H19 0.9500 . ?
C20 C21 1.402(10) . ?
C20 H20 0.9500 . ?
C21 N5 1.371(10) . ?
C22 C23 1.388(11) . ?
C22 N5 1.389(10) . ?
C22 C27 1.406(11) . ?
C23 C24 1.377(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.371(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(11) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(11) . ?
C26 Cl1 1.738(8) . ?
C27 C28 1.518(10) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 O4 1.252(8) . ?
C29 O3 1.271(8) . ?
C29 C30 1.497(9) . ?
C30 C31 1.401(10) . ?
C30 C35 1.408(10) . ?
C31 C32 1.373(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.383(12) . ?
C32 H32 0.9500 . ?
C33 C34 1.385(11) . ?
C33 H33 0.9500 . ?
C34 C35 1.387(11) . ?
C34 H34 0.9500 . ?
C35 N6 1.378(9) . ?
C36 C41 1.360(12) . ?
C36 C37 1.407(12) . ?
C36 N6 1.449(10) . ?
C37 C38 1.374(13) . ?
C37 H37 0.9500 . ?
C38 C39 1.413(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.383(15) . ?
C39 H39 0.9500 . ?
C40 C41 1.400(12) . ?
C40 Cl2 1.767(10) . ?
C41 C42 1.490(13) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 O6 1.254(10) . ?
C43 O5 1.257(9) . ?
C43 C44 1.478(9) . ?
C44 C45 1.391(10) . ?
C44 C49 1.407(9) . ?
C45 C46 1.367(10) . ?
C45 H45 0.9500 . ?
C46 C47 1.381(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(11) . ?
C47 H47 0.9500 . ?
C48 C49 1.406(9) . ?
C48 H48 0.9500 . ?
C49 N7 1.373(9) . ?
C50 N7 1.407(13) . ?
C50 C55 1.42(2) . ?
C50 C51 1.429(15) . ?
C51 C52 1.450(11) . ?
C51 H51 0.9500 . ?
C52 C53 1.362(14) . ?
C52 H52 0.9500 . ?
C53 C54 1.376(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.412(13) . ?
C54 Cl3 1.609(15) . ?
C55 C56 1.41(2) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 Cl4 1.50(3) . ?
C57 Cl5 1.53(3) . ?
C57 Cl6 1.63(3) . ?
C57 H57 1.0000 . ?
N1 Tb1 2.660(6) . ?
N2 Tb1 2.550(6) . ?
N5 H5 0.8800 . ?
N6 H6A 0.8800 . ?
N7 H7A 0.8800 . ?
O1 Tb1 2.392(4) . ?
O2 Tb1 2.428(5) . ?
O3 Tb1 2.293(5) . ?
O4 Tb1 2.350(5) 2_666 ?
O5 Tb1 2.294(5) . ?
O6 Tb1 2.319(5) 2_666 ?
Tb1 O6 2.319(5) 2_666 ?
Tb1 O4 2.350(5) 2_666 ?

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
N1 C1 C2 124.7(9) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C3 C2 C1 117.1(9) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C2 C3 C4 120.3(8) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C3 C4 C14 118.0(8) . . ?
C3 C4 C5 122.7(8) . . ?
C14 C4 C5 119.3(9) . . ?
N3 C5 C8 121.3(9) . . ?
N3 C5 C4 117.6(11) . . ?
C8 C5 C4 121.1(8) . . ?
N3 C6 C7 123.5(10) . . ?
N3 C6 H6 118.2 . . ?
C7 C6 H6 118.2 . . ?
C6 C7 N4 123.5(9) . . ?
C6 C7 H7 118.3 . . ?
N4 C7 H7 118.3 . . ?
N4 C8 C5 122.4(9) . . ?
N4 C8 C9 117.6(11) . . ?
C5 C8 C9 120.0(8) . . ?
C10 C9 C13 117.7(8) . . ?
C10 C9 C8 123.1(8) . . ?
C13 C9 C8 119.1(9) . . ?
C11 C10 C9 119.6(8) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 119.6(9) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N2 C12 C11 122.9(8) . . ?
N2 C12 H12 118.5 . . ?
C11 C12 H12 118.5 . . ?
N2 C13 C9 121.8(8) . . ?
N2 C13 C14 117.9(6) . . ?
C9 C13 C14 120.3(7) . . ?
N1 C14 C4 122.6(8) . . ?
N1 C14 C13 117.3(6) . . ?
C4 C14 C13 120.1(7) . . ?
O2 C15 O1 119.3(6) . . ?
O2 C15 C16 120.9(6) . . ?
O1 C15 C16 119.8(6) . . ?
C17 C16 C21 119.7(6) . . ?
C17 C16 C15 117.5(6) . . ?
C21 C16 C15 122.5(6) . . ?
C18 C17 C16 121.3(7) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C19 C18 C17 119.0(7) . . ?
C19 C18 H18 120.5 . . ?
C17 C18 H18 120.5 . . ?
C18 C19 C20 120.9(7) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C19 C20 C21 121.6(8) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 H20 119.2 . . ?
N5 C21 C20 122.3(7) . . ?
N5 C21 C16 120.5(6) . . ?
C20 C21 C16 117.2(7) . . ?
C23 C22 N5 123.5(7) . . ?
C23 C22 C27 119.2(7) . . ?
N5 C22 C27 117.2(7) . . ?
C24 C23 C22 120.8(8) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 121.0(8) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 118.3(8) . . ?
C24 C25 H25 120.8 . . ?
C26 C25 H25 120.8 . . ?
C25 C26 C27 122.8(7) . . ?
C25 C26 Cl1 117.1(6) . . ?
C27 C26 Cl1 120.1(6) . . ?
C26 C27 C22 117.8(7) . . ?
C26 C27 C28 122.2(7) . . ?
C22 C27 C28 120.0(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O4 C29 O3 122.7(6) . . ?
O4 C29 C30 119.6(6) . . ?
O3 C29 C30 117.7(6) . . ?
C31 C30 C35 118.8(6) . . ?
C31 C30 C29 117.2(6) . . ?
C35 C30 C29 124.0(6) . . ?
C32 C31 C30 122.0(7) . . ?
C32 C31 H31 119.0 . . ?
C30 C31 H31 119.0 . . ?
C31 C32 C33 119.2(7) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C32 C33 C34 119.7(7) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 H33 120.1 . . ?
C33 C34 C35 122.1(7) . . ?
C33 C34 H34 119.0 . . ?
C35 C34 H34 119.0 . . ?
N6 C35 C34 118.6(7) . . ?
N6 C35 C30 123.2(7) . . ?
C34 C35 C30 118.2(7) . . ?
C41 C36 C37 120.7(8) . . ?
C41 C36 N6 120.7(8) . . ?
C37 C36 N6 118.5(8) . . ?
C38 C37 C36 121.7(9) . . ?
C38 C37 H37 119.2 . . ?
C36 C37 H37 119.2 . . ?
C37 C38 C39 119.7(10) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C40 C39 C38 115.4(10) . . ?
C40 C39 H39 122.3 . . ?
C38 C39 H39 122.3 . . ?
C39 C40 C41 126.4(10) . . ?
C39 C40 Cl2 115.3(7) . . ?
C41 C40 Cl2 118.2(8) . . ?
C36 C41 C40 115.8(9) . . ?
C36 C41 C42 120.7(8) . . ?
C40 C41 C42 123.5(9) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O6 C43 O5 122.3(7) . . ?
O6 C43 C44 119.1(7) . . ?
O5 C43 C44 118.6(7) . . ?
C45 C44 C49 118.9(6) . . ?
C45 C44 C43 119.4(6) . . ?
C49 C44 C43 121.8(7) . . ?
C46 C45 C44 121.8(6) . . ?
C46 C45 H45 119.1 . . ?
C44 C45 H45 119.1 . . ?
C45 C46 C47 119.9(7) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.0(7) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.9(7) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 H48 119.5 . . ?
N7 C49 C48 119.4(6) . . ?
N7 C49 C44 122.0(6) . . ?
C48 C49 C44 118.5(6) . . ?
N7 C50 C55 119.6(12) . . ?
N7 C50 C51 116.4(12) . . ?
C55 C50 C51 124.0(12) . . ?
C50 C51 C52 116.0(13) . . ?
C50 C51 H51 122.0 . . ?
C52 C51 H51 122.0 . . ?
C53 C52 C51 118.0(14) . . ?
C53 C52 H52 121.0 . . ?
C51 C52 H52 121.0 . . ?
C52 C53 C54 126.2(12) . . ?
C52 C53 H53 116.9 . . ?
C54 C53 H53 116.9 . . ?
C53 C54 C55 118.6(14) . . ?
C53 C54 Cl3 114.8(9) . . ?
C55 C54 Cl3 126.6(13) . . ?
C56 C55 C54 119.3(16) . . ?
C56 C55 C50 123.7(11) . . ?
C54 C55 C50 117.0(15) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
Cl4 C57 Cl5 120.8(18) . . ?
Cl4 C57 Cl6 132.9(15) . . ?
Cl5 C57 Cl6 105(2) . . ?
Cl4 C57 H57 93.3 . . ?
Cl5 C57 H57 93.3 . . ?
Cl6 C57 H57 93.3 . . ?
C1 N1 C14 117.3(7) . . ?
C1 N1 Tb1 122.8(6) . . ?
C14 N1 Tb1 119.3(5) . . ?
C12 N2 C13 118.2(6) . . ?
C12 N2 Tb1 119.2(5) . . ?
C13 N2 Tb1 122.6(5) . . ?
C6 N3 C5 115.4(11) . . ?
C8 N4 C7 113.9(10) . . ?
C21 N5 C22 128.4(6) . . ?
C21 N5 H5 115.8 . . ?
C22 N5 H5 115.8 . . ?
C35 N6 C36 122.8(6) . . ?
C35 N6 H6A 118.6 . . ?
C36 N6 H6A 118.6 . . ?
C49 N7 C50 123.5(7) . . ?
C49 N7 H7A 118.2 . . ?
C50 N7 H7A 118.2 . . ?
C15 O1 Tb1 94.1(4) . . ?
C15 O2 Tb1 92.5(4) . . ?
C29 O3 Tb1 151.9(5) . . ?
C29 O4 Tb1 131.5(4) . 2_666 ?
C43 O5 Tb1 153.9(6) . . ?
C43 O6 Tb1 125.4(5) . 2_666 ?
O3 Tb1 O5 72.9(2) . . ?
O3 Tb1 O6 90.84(19) . 2_666 ?
O5 Tb1 O6 129.4(2) . 2_666 ?
O3 Tb1 O4 132.11(18) . 2_666 ?
O5 Tb1 O4 80.94(18) . 2_666 ?
O6 Tb1 O4 75.67(19) 2_666 2_666 ?
O3 Tb1 O1 83.25(16) . . ?
O5 Tb1 O1 82.9(2) . . ?
O6 Tb1 O1 143.70(19) 2_666 . ?
O4 Tb1 O1 132.79(16) 2_666 . ?
O3 Tb1 O2 128.77(17) . . ?
O5 Tb1 O2 74.8(2) . . ?
O6 Tb1 O2 140.17(19) 2_666 . ?
O4 Tb1 O2 78.95(16) 2_666 . ?
O1 Tb1 O2 54.01(16) . . ?
O3 Tb1 N2 137.0(2) . . ?
O5 Tb1 N2 146.0(2) . . ?
O6 Tb1 N2 74.9(2) 2_666 . ?
O4 Tb1 N2 84.01(18) 2_666 . ?
O1 Tb1 N2 85.30(17) . . ?
O2 Tb1 N2 72.39(18) . . ?
O3 Tb1 N1 74.6(2) . . ?
O5 Tb1 N1 143.4(2) . . ?
O6 Tb1 N1 66.8(2) 2_666 . ?
O4 Tb1 N1 134.50(17) 2_666 . ?
O1 Tb1 N1 77.10(18) . . ?
O2 Tb1 N1 114.88(19) . . ?
N2 Tb1 N1 62.5(2) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         3.823
_refine_diff_density_min         -2.176
_refine_diff_density_rms         0.191
####################################################################### 
# 
# 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_Eudppztfa
_database_code_depnum_ccdc_archive 'CCDC 2010812'
loop_
_audit_author_name
_audit_author_address
'Ashis Patra'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Eudppztfa3
_chemical_melting_point          ?
_chemical_formula_moiety         'C126 H100 Cl24 Eu2 N14 O16'
_chemical_formula_sum            'C126 H100 Cl24 Eu2 N14 O16'
_chemical_formula_weight         3220.95

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_HALL  '-P 1'

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

_cell_length_a                   15.3633(11)
_cell_length_b                   16.2341(11)
_cell_length_c                   16.5403(11)
_cell_angle_alpha                94.764(2)
_cell_angle_beta                 109.988(2)
_cell_angle_gamma                116.867(2)
_cell_volume                     3316.6(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9726
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      28.32

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_exptl_absorpt_coefficient_mu    1.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7550
_exptl_absorpt_correction_T_max  0.7550
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            45688
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0319
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         26.05
_reflns_number_total             13094
_reflns_number_gt                12184
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0836P)²+28.2992P] 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         13094
_refine_ls_number_parameters     823
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0587
_refine_ls_wR_factor_ref         0.1613
_refine_ls_wR_factor_gt          0.1535
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1415(4) 0.2336(4) 0.3200(4) 0.0206(11) Uani 1 1 d . . .
H1 H 0.1471 0.2794 0.3642 0.025 Uiso 1 1 calc R . .
C2 C 0.0548(5) 0.1387(4) 0.2910(4) 0.0245(12) Uani 1 1 d . . .
H2 H 0.0037 0.1206 0.3157 0.029 Uiso 1 1 calc R . .
C3 C 0.0449(4) 0.0722(4) 0.2263(4) 0.0214(11) Uani 1 1 d . . .
H3 H -0.0132 0.0074 0.2058 0.026 Uiso 1 1 calc R . .
C4 C 0.1212(4) 0.1007(3) 0.1910(3) 0.0153(10) Uani 1 1 d . . .
C5 C 0.1135(4) 0.0333(4) 0.1212(3) 0.0156(10) Uani 1 1 d . . .
C6 C 0.0246(4) -0.1163(4) 0.0242(3) 0.0182(10) Uani 1 1 d . . .
C7 C -0.0653(5) -0.2120(4) -0.0144(4) 0.0232(11) Uani 1 1 d . . .
H7 H -0.1227 -0.2320 0.0033 0.028 Uiso 1 1 calc R . .
C8 C -0.0686(5) -0.2749(4) -0.0773(4) 0.0274(12) Uani 1 1 d . . .
H8 H -0.1288 -0.3388 -0.1032 0.033 Uiso 1 1 calc R . .
C9 C 0.0158(5) -0.2468(4) -0.1044(4) 0.0299(13) Uani 1 1 d . . .
H9 H 0.0121 -0.2919 -0.1478 0.036 Uiso 1 1 calc R . .
C10 C 0.1026(5) -0.1553(4) -0.0690(4) 0.0286(13) Uani 1 1 d . . .
H10 H 0.1590 -0.1369 -0.0878 0.034 Uiso 1 1 calc R . .
C11 C 0.1086(5) -0.0874(4) -0.0038(3) 0.0201(11) Uani 1 1 d . . .
C12 C 0.1970(4) 0.0628(4) 0.0915(3) 0.0169(10) Uani 1 1 d . . .
C13 C 0.2886(4) 0.1618(4) 0.1304(3) 0.0172(10) Uani 1 1 d . . .
C14 C 0.3759(5) 0.1929(4) 0.1079(4) 0.0219(11) Uani 1 1 d . . .
H14 H 0.3761 0.1501 0.0652 0.026 Uiso 1 1 calc R . .
C15 C 0.4612(5) 0.2855(4) 0.1477(4) 0.0246(12) Uani 1 1 d . . .
H15 H 0.5218 0.3073 0.1341 0.030 Uiso 1 1 calc R . .
C16 C 0.4575(4) 0.3471(4) 0.2084(3) 0.0201(11) Uani 1 1 d . . .
H16 H 0.5160 0.4117 0.2345 0.024 Uiso 1 1 calc R . .
C17 C 0.2925(4) 0.2278(3) 0.1943(3) 0.0147(9) Uani 1 1 d . . .
C18 C 0.2070(4) 0.1970(3) 0.2253(3) 0.0137(9) Uani 1 1 d . . .
C19 C 0.3391(4) 0.5212(3) 0.2358(3) 0.0143(9) Uani 1 1 d . . .
C20 C 0.3109(4) 0.5768(4) 0.1749(3) 0.0166(10) Uani 1 1 d . . .
C21 C 0.2038(4) 0.5560(4) 0.1382(4) 0.0219(11) Uani 1 1 d . . .
H21 H 0.1522 0.5070 0.1523 0.026 Uiso 1 1 calc R . .
C22 C 0.1715(5) 0.6050(5) 0.0818(4) 0.0314(14) Uani 1 1 d . . .
H22 H 0.0986 0.5897 0.0571 0.038 Uiso 1 1 calc R . .
C23 C 0.2478(5) 0.6773(5) 0.0619(4) 0.0334(14) Uani 1 1 d . . .
H23 H 0.2266 0.7119 0.0238 0.040 Uiso 1 1 calc R . .
C24 C 0.3538(5) 0.6994(4) 0.0967(4) 0.0263(12) Uani 1 1 d . . .
H24 H 0.4041 0.7483 0.0815 0.032 Uiso 1 1 calc R . .
C25 C 0.3886(4) 0.6502(4) 0.1548(4) 0.0206(11) Uani 1 1 d . . .
C26 C 0.5767(4) 0.7452(4) 0.1737(4) 0.0226(11) Uani 1 1 d . . .
C27 C 0.6227(5) 0.7178(5) 0.1255(4) 0.0300(13) Uani 1 1 d . . .
H27 H 0.5989 0.6517 0.1046 0.036 Uiso 1 1 calc R . .
C28 C 0.7041(5) 0.7879(5) 0.1080(4) 0.0355(15) Uani 1 1 d . . .
H28 H 0.7361 0.7693 0.0760 0.043 Uiso 1 1 calc R . .
C29 C 0.7379(5) 0.8838(5) 0.1371(4) 0.0325(14) Uani 1 1 d . . .
H29 H 0.7908 0.9315 0.1231 0.039 Uiso 1 1 calc R . .
C30 C 0.6935(5) 0.9091(4) 0.1867(4) 0.0297(13) Uani 1 1 d . . .
C31 C 0.6139(5) 0.8429(4) 0.2082(4) 0.0263(12) Uani 1 1 d . . .
C32 C 0.5736(6) 0.8740(5) 0.2683(5) 0.0363(15) Uani 1 1 d . . .
H32A H 0.5255 0.8958 0.2353 0.054 Uiso 1 1 calc R . .
H32B H 0.6349 0.9269 0.3205 0.054 Uiso 1 1 calc R . .
H32C H 0.5340 0.8197 0.2884 0.054 Uiso 1 1 calc R . .
C33 C 0.3272(4) 0.4610(3) 0.5360(3) 0.0151(10) Uani 1 1 d . . .
C34 C 0.2324(4) 0.4474(4) 0.5520(3) 0.0175(10) Uani 1 1 d . . .
C35 C 0.2401(5) 0.4490(4) 0.6391(4) 0.0215(11) Uani 1 1 d . . .
H35 H 0.3040 0.4576 0.6847 0.026 Uiso 1 1 calc R . .
C36 C 0.1571(5) 0.4385(5) 0.6598(4) 0.0298(13) Uani 1 1 d . . .
H36 H 0.1624 0.4381 0.7187 0.036 Uiso 1 1 calc R . .
C37 C 0.0649(5) 0.4284(5) 0.5930(4) 0.0331(14) Uani 1 1 d . . .
H37 H 0.0075 0.4222 0.6068 0.040 Uiso 1 1 calc R . .
C38 C 0.0561(5) 0.4273(5) 0.5071(4) 0.0308(13) Uani 1 1 d . . .
H38 H -0.0069 0.4213 0.4628 0.037 Uiso 1 1 calc R . .
C39 C 0.1383(5) 0.4348(4) 0.4842(4) 0.0213(11) Uani 1 1 d . . .
C40 C 0.0461(5) 0.4350(5) 0.3260(4) 0.0330(15) Uani 1 1 d . . .
C41 C 0.0785(8) 0.5180(7) 0.2929(4) 0.048(2) Uani 1 1 d . . .
H41 H 0.1511 0.5700 0.3205 0.057 Uiso 1 1 calc R . .
C42 C 0.0013(6) 0.5214(6) 0.2190(5) 0.0403(16) Uani 1 1 d . . .
H42 H 0.0202 0.5751 0.1954 0.048 Uiso 1 1 calc R . .
C43 C -0.0999(7) 0.4459(6) 0.1832(5) 0.0442(17) Uani 1 1 d . . .
H43 H -0.1517 0.4482 0.1331 0.053 Uiso 1 1 calc R . .
C44 C -0.1339(6) 0.3672(5) 0.2124(5) 0.0404(16) Uani 1 1 d . . .
C45 C -0.0579(6) 0.3586(6) 0.2872(4) 0.0384(16) Uani 1 1 d . . .
C46 C -0.0891(6) 0.2715(6) 0.3154(5) 0.0449(18) Uani 1 1 d . . .
H46A H -0.0244 0.2742 0.3579 0.067 Uiso 1 1 calc R . .
H46B H -0.1270 0.2156 0.2629 0.067 Uiso 1 1 calc R . .
H46C H -0.1368 0.2656 0.3443 0.067 Uiso 1 1 calc R . .
C47 C 0.5210(4) 0.6733(4) 0.5083(3) 0.0160(10) Uani 1 1 d . . .
C48 C 0.4969(4) 0.7451(4) 0.4727(3) 0.0147(9) Uani 1 1 d . . .
C49 C 0.4057(4) 0.7120(4) 0.3922(3) 0.0190(10) Uani 1 1 d . . .
H49 H 0.3625 0.6450 0.3620 0.023 Uiso 1 1 calc R . .
C50 C 0.3766(5) 0.7746(4) 0.3553(4) 0.0229(11) Uani 1 1 d . . .
H50 H 0.3135 0.7509 0.3012 0.027 Uiso 1 1 calc R . .
C51 C 0.4419(5) 0.8725(4) 0.3993(4) 0.0229(11) Uani 1 1 d . . .
H51 H 0.4242 0.9164 0.3742 0.027 Uiso 1 1 calc R . .
C52 C 0.5322(5) 0.9068(4) 0.4791(4) 0.0212(11) Uani 1 1 d . . .
H52 H 0.5761 0.9741 0.5076 0.025 Uiso 1 1 calc R . .
C53 C 0.5607(4) 0.8443(4) 0.5191(3) 0.0177(10) Uani 1 1 d . . .
C54 C 0.7084(5) 0.9747(4) 0.6561(4) 0.0248(12) Uani 1 1 d . . .
C55 C 0.6885(5) 0.9972(4) 0.7279(4) 0.0291(13) Uani 1 1 d . . .
H55 H 0.6324 0.9489 0.7385 0.035 Uiso 1 1 calc R . .
C56 C 0.7511(6) 1.0915(5) 0.7852(4) 0.0341(14) Uani 1 1 d . . .
H56 H 0.7373 1.1073 0.8344 0.041 Uiso 1 1 calc R . .
C57 C 0.8315(6) 1.1601(5) 0.7698(4) 0.0371(16) Uani 1 1 d . . .
H57 H 0.8742 1.2240 0.8084 0.044 Uiso 1 1 calc R . .
C58 C 0.8512(5) 1.1370(5) 0.6982(5) 0.0358(15) Uani 1 1 d . . .
C59 C 0.7912(5) 1.0443(4) 0.6390(4) 0.0309(13) Uani 1 1 d . . .
C60 C 0.8148(6) 1.0191(6) 0.5633(5) 0.0456(18) Uani 1 1 d . . .
H60A H 0.7979 1.0521 0.5187 0.068 Uiso 1 1 calc R . .
H60B H 0.7706 0.9494 0.5355 0.068 Uiso 1 1 calc R . .
H60C H 0.8913 1.0394 0.5861 0.068 Uiso 1 1 calc R . .
C61 C 0.7187(5) 0.5390(4) 0.0340(4) 0.0287(13) Uani 1 1 d . . .
H61 H 0.7373 0.4967 0.0050 0.034 Uiso 1 1 calc R . .
C62 C 0.8399(6) 0.8037(5) 0.3980(5) 0.0381(15) Uani 1 1 d . . .
H62 H 0.8279 0.7624 0.3423 0.046 Uiso 1 1 calc R . .
C63 C 0.3436(6) 0.7857(5) 0.5803(6) 0.0423(17) Uani 1 1 d . . .
H63 H 0.3960 0.8070 0.5528 0.051 Uiso 1 1 calc R . .
Cl1 Cl 0.74219(16) 1.03116(12) 0.22618(15) 0.0486(5) Uani 1 1 d . . .
Cl2 Cl -0.26491(16) 0.27364(18) 0.16366(16) 0.0616(6) Uani 1 1 d . . .
Cl3 Cl 0.95619(17) 1.22692(14) 0.68097(15) 0.0590(6) Uani 1 1 d . . .
Cl4 Cl 0.65703(12) 0.58120(11) -0.04828(9) 0.0294(3) Uani 1 1 d . . .
Cl5 Cl 0.62927(14) 0.46958(13) 0.07756(12) 0.0446(4) Uani 1 1 d . . .
Cl6 Cl 0.83765(14) 0.63375(13) 0.11962(12) 0.0474(5) Uani 1 1 d . . .
Cl7 Cl 0.71804(14) 0.75385(13) 0.40994(14) 0.0435(4) Uani 1 1 d . . .
Cl8 Cl 0.87764(17) 0.92038(16) 0.38595(16) 0.0607(6) Uani 1 1 d . . .
Cl9 Cl 0.94383(14) 0.80772(13) 0.48957(12) 0.0400(4) Uani 1 1 d . . .
Cl10 Cl 0.2229(3) 0.7690(5) 0.5052(3) 0.150(2) Uani 1 1 d . . .
Cl11 Cl 0.3291(5) 0.6833(3) 0.6068(3) 0.145(2) Uani 1 1 d . . .
Cl12 Cl 0.3907(3) 0.8767(2) 0.6729(4) 0.141(2) Uani 1 1 d . . .
Eu1 Eu 0.399530(18) 0.433878(16) 0.366701(15) 0.01211(9) Uani 1 1 d . . .
N1 N 0.2167(3) 0.2628(3) 0.2884(3) 0.0162(8) Uani 1 1 d . . .
N2 N 0.3757(3) 0.3197(3) 0.2316(3) 0.0154(8) Uani 1 1 d . . .
N3 N 0.0278(4) -0.0551(3) 0.0872(3) 0.0174(9) Uani 1 1 d . . .
N4 N 0.1947(4) 0.0036(3) 0.0299(3) 0.0202(9) Uani 1 1 d . . .
N5 N 0.4938(4) 0.6724(3) 0.1894(3) 0.0231(10) Uani 1 1 d . . .
H5 H 0.5111 0.6388 0.2239 0.028 Uiso 1 1 calc R . .
N6 N 0.1290(4) 0.4343(4) 0.3976(3) 0.0249(10) Uani 1 1 d . . .
H6 H 0.1804 0.4335 0.3858 0.030 Uiso 1 1 calc R . .
N7 N 0.6469(4) 0.8779(3) 0.6010(3) 0.0281(11) Uani 1 1 d . . .
H7A H 0.6654 0.8369 0.6207 0.034 Uiso 1 1 calc R . .
O1 O 0.2707(3) 0.4666(3) 0.2624(2) 0.0170(7) Uani 1 1 d . . .
O2 O 0.4311(3) 0.5291(3) 0.2616(2) 0.0174(7) Uani 1 1 d . . .
O3 O 0.3100(3) 0.4257(3) 0.4567(2) 0.0170(7) Uani 1 1 d . . .
O4 O 0.4184(3) 0.5058(2) 0.6013(2) 0.0165(7) Uani 1 1 d . . .
O5 O 0.4795(3) 0.5902(2) 0.4582(2) 0.0194(8) Uani 1 1 d . . .
O6 O 0.5842(3) 0.6969(3) 0.5904(3) 0.0220(8) Uani 1 1 d . . .
O7 O 0.5027(6) 0.1017(5) 0.0058(5) 0.074(2) Uani 1 1 d GD . .
H7B H 0.5688 0.1208 0.0202 0.111 Uiso 1 1 d GD . .
H7C H 0.4720 0.0465 0.0137 0.111 Uiso 1 1 d GD . .
O8 O 0.5688(6) 0.0473(6) 0.9255(4) 0.131(5) Uani 1 1 d GD . .
H8A H 0.6306 0.0641 0.9271 0.197 Uiso 1 1 d GD . .
H8B H 0.5458 -0.0041 0.9414 0.197 Uiso 1 1 d GD . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.339(7) . ?
C1 C2 1.401(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.371(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.397(7) . ?
C3 H3 0.9500 . ?
C4 C18 1.408(7) . ?
C4 C5 1.457(7) . ?
C5 N3 1.327(7) . ?
C5 C12 1.426(7) . ?
C6 N3 1.351(7) . ?
C6 C11 1.414(8) . ?
C6 C7 1.422(7) . ?
C7 C8 1.367(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.409(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.363(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.424(7) . ?
C10 H10 0.9500 . ?
C11 N4 1.355(7) . ?
C12 N4 1.321(7) . ?
C12 C13 1.463(7) . ?
C13 C14 1.397(7) . ?
C13 C17 1.407(7) . ?
C14 C15 1.369(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(8) . ?
C15 H15 0.9500 . ?
C16 N2 1.333(7) . ?
C16 H16 0.9500 . ?
C17 N2 1.350(6) . ?
C17 C18 1.465(7) . ?
C18 N1 1.348(6) . ?
C19 O2 1.270(6) . ?
C19 O1 1.274(6) . ?
C19 C20 1.491(7) . ?
C19 Eu1 2.808(5) . ?
C20 C21 1.404(8) . ?
C20 C25 1.416(7) . ?
C21 C22 1.382(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.395(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.418(8) . ?
C24 H24 0.9500 . ?
C25 N5 1.370(7) . ?
C26 C27 1.393(8) . ?
C26 C31 1.406(8) . ?
C26 N5 1.415(7) . ?
C27 C28 1.399(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.397(8) . ?
C30 Cl1 1.739(6) . ?
C31 C32 1.498(9) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O4 1.254(6) . ?
C33 O3 1.273(6) . ?
C33 C34 1.489(7) . ?
C34 C35 1.403(7) . ?
C34 C39 1.406(8) . ?
C35 C36 1.373(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.395(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(9) . ?
C37 H37 0.9500 . ?
C38 C39 1.396(8) . ?
C38 H38 0.9500 . ?
C39 N6 1.390(7) . ?
C40 C45 1.371(10) . ?
C40 N6 1.417(7) . ?
C40 C41 1.437(11) . ?
C41 C42 1.408(10) . ?
C41 H41 0.9500 . ?
C42 C43 1.340(11) . ?
C42 H42 0.9500 . ?
C43 C44 1.347(11) . ?
C43 H43 0.9500 . ?
C44 C45 1.449(11) . ?
C44 Cl2 1.712(8) . ?
C45 C46 1.448(12) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O5 1.260(6) . ?
C47 O6 1.268(6) . ?
C47 C48 1.483(7) . ?
C47 Eu1 3.095(5) 2_666 ?
C48 C49 1.396(7) . ?
C48 C53 1.413(7) . ?
C49 C50 1.391(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.389(8) . ?
C50 H50 0.9500 . ?
C51 C52 1.380(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.404(7) . ?
C52 H52 0.9500 . ?
C53 N7 1.373(7) . ?
C54 C55 1.384(9) . ?
C54 C59 1.406(9) . ?
C54 N7 1.423(7) . ?
C55 C56 1.404(9) . ?
C55 H55 0.9500 . ?
C56 C57 1.360(11) . ?
C56 H56 0.9500 . ?
C57 C58 1.382(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.399(8) . ?
C58 Cl3 1.753(7) . ?
C59 C60 1.491(10) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 Cl6 1.744(6) . ?
C61 Cl4 1.755(6) . ?
C61 Cl5 1.757(6) . ?
C61 H61 1.0000 . ?
C62 Cl9 1.757(8) . ?
C62 Cl7 1.763(7) . ?
C62 Cl8 1.764(7) . ?
C62 H62 1.0000 . ?
C63 Cl11 1.691(8) . ?
C63 Cl12 1.718(8) . ?
C63 Cl10 1.723(9) . ?
C63 H63 1.0000 . ?
Eu1 O3 2.323(3) . ?
Eu1 O4 2.343(4) 2_666 ?
Eu1 O5 2.348(3) . ?
Eu1 O6 2.384(4) 2_666 ?
Eu1 O1 2.438(4) . ?
Eu1 O2 2.447(3) . ?
Eu1 N2 2.589(4) . ?
Eu1 N1 2.673(4) . ?
Eu1 O5 3.025(4) 2_666 ?
Eu1 C47 3.095(5) 2_666 ?
Eu1 Eu1 4.0884(5) 2_666 ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7A 0.8800 . ?
O4 Eu1 2.343(4) 2_666 ?
O5 Eu1 3.025(4) 2_666 ?
O6 Eu1 2.384(4) 2_666 ?
O7 H7B 0.8498 . ?
O7 H7C 0.8498 . ?
O8 H8A 0.8502 . ?
O8 H8B 0.8500 . ?

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
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C3 C2 C1 119.1(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.5 . . ?
C2 C3 C4 119.3(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C18 118.0(5) . . ?
C3 C4 C5 121.5(5) . . ?
C18 C4 C5 120.5(5) . . ?
N3 C5 C12 121.7(5) . . ?
N3 C5 C4 118.3(5) . . ?
C12 C5 C4 120.0(4) . . ?
N3 C6 C11 121.5(5) . . ?
N3 C6 C7 119.1(5) . . ?
C11 C6 C7 119.4(5) . . ?
C8 C7 C6 119.6(6) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 121.2(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 120.0(6) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
N4 C11 C6 121.4(5) . . ?
N4 C11 C10 119.3(5) . . ?
C6 C11 C10 119.3(5) . . ?
N4 C12 C5 122.2(5) . . ?
N4 C12 C13 118.7(5) . . ?
C5 C12 C13 119.2(4) . . ?
C14 C13 C17 118.0(5) . . ?
C14 C13 C12 121.6(5) . . ?
C17 C13 C12 120.4(5) . . ?
C15 C14 C13 119.6(5) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C16 118.8(5) . . ?
C14 C15 H15 120.6 . . ?
C16 C15 H15 120.6 . . ?
N2 C16 C15 123.1(5) . . ?
N2 C16 H16 118.4 . . ?
C15 C16 H16 118.4 . . ?
N2 C17 C13 122.1(5) . . ?
N2 C17 C18 117.6(4) . . ?
C13 C17 C18 120.3(4) . . ?
N1 C18 C4 122.9(5) . . ?
N1 C18 C17 117.6(4) . . ?
C4 C18 C17 119.5(4) . . ?
O2 C19 O1 120.3(4) . . ?
O2 C19 C20 120.1(4) . . ?
O1 C19 C20 119.6(5) . . ?
O2 C19 Eu1 60.5(2) . . ?
O1 C19 Eu1 60.1(3) . . ?
C20 C19 Eu1 173.5(3) . . ?
C21 C20 C25 119.8(5) . . ?
C21 C20 C19 118.1(5) . . ?
C25 C20 C19 122.2(5) . . ?
C22 C21 C20 121.5(5) . . ?
C22 C21 H21 119.2 . . ?
C20 C21 H21 119.2 . . ?
C21 C22 C23 118.9(6) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 H22 120.5 . . ?
C24 C23 C22 121.0(5) . . ?
C24 C23 H23 119.5 . . ?
C22 C23 H23 119.5 . . ?
C23 C24 C25 121.0(5) . . ?
C23 C24 H24 119.5 . . ?
C25 C24 H24 119.5 . . ?
N5 C25 C20 121.3(5) . . ?
N5 C25 C24 120.9(5) . . ?
C20 C25 C24 117.8(5) . . ?
C27 C26 C31 120.9(5) . . ?
C27 C26 N5 118.4(5) . . ?
C31 C26 N5 120.7(5) . . ?
C26 C27 C28 119.8(6) . . ?
C26 C27 H27 120.1 . . ?
C28 C27 H27 120.1 . . ?
C29 C28 C27 120.4(6) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 118.6(6) . . ?
C30 C29 H29 120.7 . . ?
C28 C29 H29 120.7 . . ?
C29 C30 C31 123.8(6) . . ?
C29 C30 Cl1 117.3(5) . . ?
C31 C30 Cl1 118.8(5) . . ?
C30 C31 C26 116.4(6) . . ?
C30 C31 C32 122.1(6) . . ?
C26 C31 C32 121.5(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33 O3 124.1(5) . . ?
O4 C33 C34 118.2(4) . . ?
O3 C33 C34 117.6(4) . . ?
C35 C34 C39 119.8(5) . . ?
C35 C34 C33 117.5(5) . . ?
C39 C34 C33 122.8(5) . . ?
C36 C35 C34 121.2(5) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 118.9(5) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C38 C37 C36 120.8(6) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 121.1(6) . . ?
C37 C38 H38 119.5 . . ?
C39 C38 H38 119.5 . . ?
N6 C39 C38 120.6(5) . . ?
N6 C39 C34 121.0(5) . . ?
C38 C39 C34 118.2(5) . . ?
C45 C40 N6 121.9(7) . . ?
C45 C40 C41 121.8(6) . . ?
N6 C40 C41 116.2(6) . . ?
C42 C41 C40 119.2(8) . . ?
C42 C41 H41 120.4 . . ?
C40 C41 H41 120.4 . . ?
C43 C42 C41 117.5(8) . . ?
C43 C42 H42 121.3 . . ?
C41 C42 H42 121.3 . . ?
C42 C43 C44 125.3(8) . . ?
C42 C43 H43 117.4 . . ?
C44 C43 H43 117.4 . . ?
C43 C44 C45 119.9(7) . . ?
C43 C44 Cl2 122.7(7) . . ?
C45 C44 Cl2 117.4(6) . . ?
C40 C45 C46 122.0(6) . . ?
C40 C45 C44 116.3(7) . . ?
C46 C45 C44 121.6(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 O6 120.4(5) . . ?
O5 C47 C48 120.9(5) . . ?
O6 C47 C48 118.7(4) . . ?
O5 C47 Eu1 75.0(3) . 2_666 ?
O6 C47 Eu1 45.5(2) . 2_666 ?
C48 C47 Eu1 163.9(3) . 2_666 ?
C49 C48 C53 119.7(5) . . ?
C49 C48 C47 118.1(5) . . ?
C53 C48 C47 122.2(5) . . ?
C50 C49 C48 121.6(5) . . ?
C50 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
C51 C50 C49 118.5(5) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C52 C51 C50 120.8(5) . . ?
C52 C51 H51 119.6 . . ?
C50 C51 H51 119.6 . . ?
C51 C52 C53 121.4(5) . . ?
C51 C52 H52 119.3 . . ?
C53 C52 H52 119.3 . . ?
N7 C53 C52 121.4(5) . . ?
N7 C53 C48 120.8(5) . . ?
C52 C53 C48 117.8(5) . . ?
C55 C54 C59 121.5(5) . . ?
C55 C54 N7 119.2(6) . . ?
C59 C54 N7 119.3(6) . . ?
C54 C55 C56 120.0(6) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
C57 C56 C55 119.5(6) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 120.1(6) . . ?
C56 C57 H57 119.9 . . ?
C58 C57 H57 119.9 . . ?
C57 C58 C59 122.8(7) . . ?
C57 C58 Cl3 118.9(5) . . ?
C59 C58 Cl3 118.4(6) . . ?
C58 C59 C54 116.1(6) . . ?
C58 C59 C60 122.5(6) . . ?
C54 C59 C60 121.4(6) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Cl6 C61 Cl4 111.3(3) . . ?
Cl6 C61 Cl5 110.7(3) . . ?
Cl4 C61 Cl5 110.6(3) . . ?
Cl6 C61 H61 108.1 . . ?
Cl4 C61 H61 108.1 . . ?
Cl5 C61 H61 108.1 . . ?
Cl9 C62 Cl7 111.6(4) . . ?
Cl9 C62 Cl8 110.1(4) . . ?
Cl7 C62 Cl8 109.8(4) . . ?
Cl9 C62 H62 108.4 . . ?
Cl7 C62 H62 108.4 . . ?
Cl8 C62 H62 108.4 . . ?
Cl11 C63 Cl12 112.0(5) . . ?
Cl11 C63 Cl10 111.7(5) . . ?
Cl12 C63 Cl10 106.8(5) . . ?
Cl11 C63 H63 108.8 . . ?
Cl12 C63 H63 108.8 . . ?
Cl10 C63 H63 108.8 . . ?
O3 Eu1 O4 132.88(12) . 2_666 ?
O3 Eu1 O5 72.21(12) . . ?
O4 Eu1 O5 78.80(13) 2_666 . ?
O3 Eu1 O6 88.23(13) . 2_666 ?
O4 Eu1 O6 80.94(13) 2_666 2_666 ?
O5 Eu1 O6 127.69(13) . 2_666 ?
O3 Eu1 O1 85.89(12) . . ?
O4 Eu1 O1 129.09(12) 2_666 . ?
O5 Eu1 O1 86.77(13) . . ?
O6 Eu1 O1 140.94(12) 2_666 . ?
O3 Eu1 O2 131.24(12) . . ?
O4 Eu1 O2 75.56(12) 2_666 . ?
O5 Eu1 O2 78.75(12) . . ?
O6 Eu1 O2 140.01(13) 2_666 . ?
O1 Eu1 O2 53.71(12) . . ?
O3 Eu1 N2 137.17(13) . . ?
O4 Eu1 N2 81.00(13) 2_666 . ?
O5 Eu1 N2 149.85(13) . . ?
O6 Eu1 N2 70.00(13) 2_666 . ?
O1 Eu1 N2 88.83(13) . . ?
O2 Eu1 N2 74.67(13) . . ?
O3 Eu1 N1 75.44(13) . . ?
O4 Eu1 N1 136.40(13) 2_666 . ?
O5 Eu1 N1 143.98(13) . . ?
O6 Eu1 N1 65.71(13) 2_666 . ?
O1 Eu1 N1 75.45(12) . . ?
O2 Eu1 N1 112.67(13) . . ?
N2 Eu1 N1 62.12(13) . . ?
O3 Eu1 C19 108.37(14) . . ?
O4 Eu1 C19 102.15(13) 2_666 . ?
O5 Eu1 C19 80.20(13) . . ?
O6 Eu1 C19 151.55(13) 2_666 . ?
O1 Eu1 C19 26.95(13) . . ?
O2 Eu1 C19 26.86(14) . . ?
N2 Eu1 C19 82.46(13) . . ?
N1 Eu1 C19 95.55(13) . . ?
O3 Eu1 O5 71.99(11) . 2_666 ?
O4 Eu1 O5 67.64(11) 2_666 2_666 ?
O5 Eu1 O5 81.70(12) . 2_666 ?
O6 Eu1 O5 45.99(11) 2_666 2_666 ?
O1 Eu1 O5 157.28(11) . 2_666 ?
O2 Eu1 O5 140.95(11) . 2_666 ?
N2 Eu1 O5 110.77(12) . 2_666 ?
N1 Eu1 O5 103.02(11) . 2_666 ?
C19 Eu1 O5 160.71(12) . 2_666 ?
O3 Eu1 C47 80.30(13) . 2_666 ?
O4 Eu1 C47 72.54(13) 2_666 2_666 ?
O5 Eu1 C47 105.43(13) . 2_666 ?
O6 Eu1 C47 22.28(13) 2_666 2_666 ?
O1 Eu1 C47 157.60(13) . 2_666 ?
O2 Eu1 C47 146.17(13) . 2_666 ?
N2 Eu1 C47 89.41(13) . 2_666 ?
N1 Eu1 C47 84.02(13) . 2_666 ?
C19 Eu1 C47 170.97(14) . 2_666 ?
O5 Eu1 C47 23.73(12) 2_666 2_666 ?
O3 Eu1 Eu1 66.15(9) . 2_666 ?
O4 Eu1 Eu1 66.86(8) 2_666 2_666 ?
O5 Eu1 Eu1 47.08(9) . 2_666 ?
O6 Eu1 Eu1 80.61(9) 2_666 2_666 ?
O1 Eu1 Eu1 130.56(8) . 2_666 ?
O2 Eu1 Eu1 117.56(9) . 2_666 ?
N2 Eu1 Eu1 139.38(10) . 2_666 ?
N1 Eu1 Eu1 129.13(9) . 2_666 ?
C19 Eu1 Eu1 126.92(9) . 2_666 ?
O5 Eu1 Eu1 34.63(7) 2_666 2_666 ?
C47 Eu1 Eu1 58.35(9) 2_666 2_666 ?
C1 N1 C18 117.6(4) . . ?
C1 N1 Eu1 121.9(3) . . ?
C18 N1 Eu1 119.4(3) . . ?
C16 N2 C17 118.4(4) . . ?
C16 N2 Eu1 118.3(3) . . ?
C17 N2 Eu1 122.3(3) . . ?
C5 N3 C6 116.7(5) . . ?
C12 N4 C11 116.6(5) . . ?
C25 N5 C26 125.0(5) . . ?
C25 N5 H5 117.5 . . ?
C26 N5 H5 117.5 . . ?
C39 N6 C40 127.3(5) . . ?
C39 N6 H6 116.3 . . ?
C40 N6 H6 116.3 . . ?
C53 N7 C54 124.3(5) . . ?
C53 N7 H7A 117.8 . . ?
C54 N7 H7A 117.8 . . ?
C19 O1 Eu1 93.0(3) . . ?
C19 O2 Eu1 92.6(3) . . ?
C33 O3 Eu1 141.4(3) . . ?
C33 O4 Eu1 140.3(3) . 2_666 ?
C47 O5 Eu1 178.6(4) . . ?
C47 O5 Eu1 81.2(3) . 2_666 ?
Eu1 O5 Eu1 98.30(12) . 2_666 ?
C47 O6 Eu1 112.3(3) . 2_666 ?
H7B O7 H7C 109.5 . . ?
H8A O8 H8B 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         6.396
_refine_diff_density_min         -2.792
_refine_diff_density_rms         0.192
####################################################################### 
# 
# 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_Tbdppztfa
_database_code_depnum_ccdc_archive 'CCDC 2010814'
loop_
_audit_author_name
_audit_author_address
'Ashis Patra'
;Indian Institute of Technology Kanpur
India
;
_audit_update_record             
;
2020-06-19 deposited with the CCDC.	2020-08-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Tbdppztfa3
_chemical_melting_point          ?
_chemical_formula_moiety         'C126 H100 Cl24 N14 O16 Tb2'
_chemical_formula_sum            'C126 H100 Cl24 N14 O16 Tb2'
_chemical_formula_weight         3234.87

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_HALL  '-P 1'

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

_cell_length_a                   15.3604(6)
_cell_length_b                   16.2122(7)
_cell_length_c                   16.4800(6)
_cell_angle_alpha                94.4790(10)
_cell_angle_beta                 109.8710(10)
_cell_angle_gamma                117.0030(10)
_cell_volume                     3303.9(2)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9828
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      28.23

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1880
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5231
_exptl_absorpt_correction_T_max  0.5539
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            44715
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.24
_diffrn_reflns_theta_max         26.05
_reflns_number_total             13055
_reflns_number_gt                11772
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0633P)²+23.7639P] 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         13055
_refine_ls_number_parameters     823
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1360
_refine_ls_wR_factor_gt          0.1261
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6431(4) 0.2326(4) 0.3227(3) 0.0197(10) Uani 1 1 d . . .
H1 H 0.6486 0.2781 0.3671 0.024 Uiso 1 1 calc R . .
C2 C 0.5568(4) 0.1383(4) 0.2936(4) 0.0238(11) Uani 1 1 d . . .
H2 H 0.5059 0.1200 0.3190 0.029 Uiso 1 1 calc R . .
C3 C 0.5459(4) 0.0721(3) 0.2282(3) 0.0194(10) Uani 1 1 d . . .
H3 H 0.4871 0.0075 0.2071 0.023 Uiso 1 1 calc R . .
C4 C 0.6223(4) 0.1009(3) 0.1930(3) 0.0153(9) Uani 1 1 d . . .
C5 C 0.6139(4) 0.0340(3) 0.1222(3) 0.0145(9) Uani 1 1 d . . .
C6 C 0.5243(4) -0.1151(3) 0.0242(3) 0.0184(10) Uani 1 1 d . . .
C7 C 0.4341(4) -0.2103(4) -0.0147(3) 0.0215(11) Uani 1 1 d . . .
H7 H 0.3769 -0.2305 0.0034 0.026 Uiso 1 1 calc R . .
C8 C 0.4302(5) -0.2728(4) -0.0783(4) 0.0260(12) Uani 1 1 d . . .
H8 H 0.3693 -0.3363 -0.1047 0.031 Uiso 1 1 calc R . .
C9 C 0.5144(5) -0.2450(4) -0.1056(4) 0.0284(12) Uani 1 1 d . . .
H9 H 0.5104 -0.2902 -0.1492 0.034 Uiso 1 1 calc R . .
C10 C 0.6023(5) -0.1534(4) -0.0700(4) 0.0258(12) Uani 1 1 d . . .
H10 H 0.6587 -0.1350 -0.0889 0.031 Uiso 1 1 calc R . .
C11 C 0.6085(4) -0.0859(4) -0.0044(3) 0.0198(10) Uani 1 1 d . . .
C12 C 0.6972(4) 0.0638(3) 0.0920(3) 0.0157(9) Uani 1 1 d . . .
C13 C 0.7895(4) 0.1623(3) 0.1315(3) 0.0158(9) Uani 1 1 d . . .
C14 C 0.8765(4) 0.1928(4) 0.1084(3) 0.0211(11) Uani 1 1 d . . .
H14 H 0.8762 0.1501 0.0653 0.025 Uiso 1 1 calc R . .
C15 C 0.9625(4) 0.2853(4) 0.1488(4) 0.0240(11) Uani 1 1 d . . .
H15 H 1.0229 0.3073 0.1346 0.029 Uiso 1 1 calc R . .
C16 C 0.9598(4) 0.3465(4) 0.2110(3) 0.0196(10) Uani 1 1 d . . .
H16 H 1.0189 0.4108 0.2378 0.024 Uiso 1 1 calc R . .
C17 C 0.7943(4) 0.2276(3) 0.1965(3) 0.0134(9) Uani 1 1 d . . .
C18 C 0.7084(4) 0.1966(3) 0.2273(3) 0.0130(9) Uani 1 1 d . . .
C19 C 0.8381(4) 0.5185(3) 0.2351(3) 0.0150(9) Uani 1 1 d . . .
C20 C 0.8100(4) 0.5742(3) 0.1743(3) 0.0162(9) Uani 1 1 d . . .
C21 C 0.7033(4) 0.5538(4) 0.1373(3) 0.0211(10) Uani 1 1 d . . .
H21 H 0.6514 0.5045 0.1514 0.025 Uiso 1 1 calc R . .
C22 C 0.6714(5) 0.6033(4) 0.0810(4) 0.0294(12) Uani 1 1 d . . .
H22 H 0.5987 0.5884 0.0563 0.035 Uiso 1 1 calc R . .
C23 C 0.7484(5) 0.6755(4) 0.0612(4) 0.0302(13) Uani 1 1 d . . .
H23 H 0.7276 0.7102 0.0226 0.036 Uiso 1 1 calc R . .
C24 C 0.8535(4) 0.6975(4) 0.0961(4) 0.0252(11) Uani 1 1 d . . .
H24 H 0.9039 0.7467 0.0809 0.030 Uiso 1 1 calc R . .
C25 C 0.8882(4) 0.6484(3) 0.1543(3) 0.0187(10) Uani 1 1 d . . .
C26 C 1.0764(4) 0.7437(4) 0.1737(3) 0.0212(10) Uani 1 1 d . . .
C27 C 1.1231(5) 0.7174(4) 0.1262(4) 0.0288(12) Uani 1 1 d . . .
H27 H 1.0993 0.6513 0.1053 0.035 Uiso 1 1 calc R . .
C28 C 1.2047(5) 0.7872(5) 0.1087(4) 0.0340(14) Uani 1 1 d . . .
H28 H 1.2372 0.7687 0.0769 0.041 Uiso 1 1 calc R . .
C29 C 1.2383(5) 0.8832(4) 0.1378(4) 0.0316(13) Uani 1 1 d . . .
H29 H 1.2916 0.9312 0.1240 0.038 Uiso 1 1 calc R . .
C30 C 1.1933(5) 0.9081(4) 0.1870(4) 0.0271(12) Uani 1 1 d . . .
C31 C 1.1134(4) 0.8412(4) 0.2084(4) 0.0239(11) Uani 1 1 d . . .
C32 C 1.0728(5) 0.8722(4) 0.2682(5) 0.0352(14) Uani 1 1 d . . .
H32A H 1.1332 0.9290 0.3172 0.053 Uiso 1 1 calc R . .
H32B H 1.0391 0.8197 0.2932 0.053 Uiso 1 1 calc R . .
H32C H 1.0196 0.8881 0.2334 0.053 Uiso 1 1 calc R . .
C33 C 0.8295(4) 0.4609(3) 0.5359(3) 0.0133(9) Uani 1 1 d . . .
C34 C 0.7356(4) 0.4482(3) 0.5527(3) 0.0160(9) Uani 1 1 d . . .
C35 C 0.7429(4) 0.4495(4) 0.6396(3) 0.0196(10) Uani 1 1 d . . .
H35 H 0.8063 0.4571 0.6849 0.023 Uiso 1 1 calc R . .
C36 C 0.6607(5) 0.4401(4) 0.6611(4) 0.0262(12) Uani 1 1 d . . .
H36 H 0.6661 0.4396 0.7202 0.031 Uiso 1 1 calc R . .
C37 C 0.5690(5) 0.4311(4) 0.5945(4) 0.0287(12) Uani 1 1 d . . .
H37 H 0.5119 0.4254 0.6087 0.034 Uiso 1 1 calc R . .
C38 C 0.5604(4) 0.4303(4) 0.5088(4) 0.0257(12) Uani 1 1 d . . .
H38 H 0.4979 0.4255 0.4648 0.031 Uiso 1 1 calc R . .
C39 C 0.6418(4) 0.4366(3) 0.4850(3) 0.0182(10) Uani 1 1 d . . .
C40 C 0.5502(5) 0.4377(4) 0.3269(4) 0.0274(12) Uani 1 1 d . . .
C41 C 0.5813(6) 0.5203(5) 0.2939(4) 0.0346(15) Uani 1 1 d . . .
H41 H 0.6538 0.5726 0.3210 0.041 Uiso 1 1 calc R . .
C42 C 0.5035(5) 0.5230(5) 0.2207(4) 0.0360(14) Uani 1 1 d . . .
H42 H 0.5223 0.5772 0.1972 0.043 Uiso 1 1 calc R . .
C43 C 0.4010(6) 0.4474(5) 0.1840(4) 0.0381(15) Uani 1 1 d . . .
H43 H 0.3486 0.4495 0.1341 0.046 Uiso 1 1 calc R . .
C44 C 0.3698(5) 0.3689(5) 0.2155(5) 0.0359(14) Uani 1 1 d . . .
C45 C 0.4462(5) 0.3609(5) 0.2897(4) 0.0309(13) Uani 1 1 d . . .
C46 C 0.4153(5) 0.2728(5) 0.3179(4) 0.0384(15) Uani 1 1 d . . .
H46A H 0.4797 0.2766 0.3621 0.058 Uiso 1 1 calc R . .
H46B H 0.3802 0.2175 0.2656 0.058 Uiso 1 1 calc R . .
H46C H 0.3652 0.2650 0.3450 0.058 Uiso 1 1 calc R . .
C47 C 1.0172(4) 0.6700(3) 0.5024(3) 0.0138(9) Uani 1 1 d . . .
C48 C 0.9941(4) 0.7435(3) 0.4688(3) 0.0142(9) Uani 1 1 d . . .
C49 C 0.9030(4) 0.7120(4) 0.3895(3) 0.0181(10) Uani 1 1 d . . .
H49 H 0.8592 0.6452 0.3587 0.022 Uiso 1 1 calc R . .
C50 C 0.8744(4) 0.7758(4) 0.3540(3) 0.0229(11) Uani 1 1 d . . .
H50 H 0.8109 0.7531 0.3005 0.028 Uiso 1 1 calc R . .
C51 C 0.9407(4) 0.8736(4) 0.3986(3) 0.0216(11) Uani 1 1 d . . .
H51 H 0.9236 0.9182 0.3742 0.026 Uiso 1 1 calc R . .
C52 C 1.0313(4) 0.9067(4) 0.4781(3) 0.0195(10) Uani 1 1 d . . .
H52 H 1.0756 0.9738 0.5073 0.023 Uiso 1 1 calc R . .
C53 C 1.0589(4) 0.8425(3) 0.5163(3) 0.0166(10) Uani 1 1 d . . .
C54 C 1.2067(4) 0.9708(4) 0.6542(4) 0.0242(11) Uani 1 1 d . . .
C55 C 1.1843(5) 0.9913(4) 0.7251(4) 0.0283(12) Uani 1 1 d . . .
H55 H 1.1271 0.9421 0.7342 0.034 Uiso 1 1 calc R . .
C56 C 1.2458(6) 1.0845(5) 0.7836(4) 0.0346(14) Uani 1 1 d . . .
H56 H 1.2301 1.0988 0.8321 0.042 Uiso 1 1 calc R . .
C57 C 1.3284(5) 1.1546(4) 0.7704(4) 0.0357(15) Uani 1 1 d . . .
H57 H 1.3709 1.2179 0.8100 0.043 Uiso 1 1 calc R . .
C58 C 1.3500(5) 1.1331(4) 0.6993(4) 0.0353(14) Uani 1 1 d . . .
C59 C 1.2907(5) 1.0417(4) 0.6391(4) 0.0301(13) Uani 1 1 d . . .
C60 C 1.3159(6) 1.0191(5) 0.5629(5) 0.0448(17) Uani 1 1 d . . .
H60A H 1.3031 1.0560 0.5207 0.067 Uiso 1 1 calc R . .
H60B H 1.2694 0.9501 0.5320 0.067 Uiso 1 1 calc R . .
H60C H 1.3916 1.0366 0.5864 0.067 Uiso 1 1 calc R . .
C61 C 0.8401(5) 0.7847(5) 0.5756(5) 0.0372(15) Uani 1 1 d . . .
H61 H 0.8895 0.8062 0.5450 0.045 Uiso 1 1 calc R . .
C62 C 0.2188(4) 0.5390(4) 0.0333(4) 0.0257(11) Uani 1 1 d . . .
H62 H 0.2369 0.4967 0.0037 0.031 Uiso 1 1 calc R . .
C63 C 0.3388(5) 0.8049(5) 0.3968(4) 0.0349(14) Uani 1 1 d . . .
H63 H 0.3259 0.7644 0.3402 0.042 Uiso 1 1 calc R . .
Cl1 Cl 1.24206(14) 1.03024(11) 0.22691(14) 0.0472(4) Uani 1 1 d . . .
Cl2 Cl 0.23837(14) 0.27494(15) 0.16649(13) 0.0544(5) Uani 1 1 d . . .
Cl3 Cl 1.45653(16) 1.22475(12) 0.68445(14) 0.0588(5) Uani 1 1 d . . .
Cl4 Cl 0.8394(5) 0.6895(3) 0.6112(3) 0.152(2) Uani 1 1 d . . .
Cl5 Cl 0.7140(3) 0.7543(5) 0.5010(2) 0.168(3) Uani 1 1 d . . .
Cl6 Cl 0.8842(2) 0.87940(17) 0.6628(3) 0.1199(15) Uani 1 1 d . . .
Cl7 Cl 0.33797(12) 0.63359(11) 0.11890(10) 0.0410(4) Uani 1 1 d . . .
Cl8 Cl 0.15713(12) 0.58250(10) -0.04806(9) 0.0286(3) Uani 1 1 d . . .
Cl9 Cl 0.12936(13) 0.46960(12) 0.07770(11) 0.0428(4) Uani 1 1 d . . .
Cl10 Cl 0.44279(13) 0.80610(11) 0.48688(11) 0.0384(3) Uani 1 1 d . . .
Cl11 Cl 0.21829(13) 0.75478(12) 0.40995(13) 0.0417(4) Uani 1 1 d . . .
Cl12 Cl 0.37843(15) 0.92237(14) 0.38658(14) 0.0560(5) Uani 1 1 d . . .
N1 N 0.7190(3) 0.2624(3) 0.2911(3) 0.0147(8) Uani 1 1 d . . .
N2 N 0.8783(3) 0.3189(3) 0.2345(3) 0.0144(8) Uani 1 1 d . . .
N3 N 0.5277(3) -0.0543(3) 0.0878(3) 0.0162(8) Uani 1 1 d . . .
N4 N 0.6951(4) 0.0048(3) 0.0300(3) 0.0196(9) Uani 1 1 d . . .
N5 N 0.9932(3) 0.6707(3) 0.1891(3) 0.0223(9) Uani 1 1 d . . .
H5 H 1.0103 0.6369 0.2239 0.027 Uiso 1 1 calc R . .
N6 N 0.6328(4) 0.4364(3) 0.3979(3) 0.0217(9) Uani 1 1 d . . .
H6 H 0.6839 0.4353 0.3859 0.026 Uiso 1 1 calc R . .
N7 N 1.1455(4) 0.8746(3) 0.5973(3) 0.0244(10) Uani 1 1 d . . .
H7A H 1.1646 0.8333 0.6154 0.029 Uiso 1 1 calc R . .
O1 O 0.7699(3) 0.4640(2) 0.2626(2) 0.0157(7) Uani 1 1 d . . .
O2 O 0.9293(3) 0.5253(2) 0.2602(2) 0.0168(7) Uani 1 1 d . . .
O3 O 0.8121(3) 0.4236(2) 0.4572(2) 0.0155(7) Uani 1 1 d . . .
O4 O 0.9213(3) 0.5067(2) 0.6008(2) 0.0153(7) Uani 1 1 d . . .
O5 O 0.9723(3) 0.5875(2) 0.4505(2) 0.0177(7) Uani 1 1 d . . .
O6 O 1.0819(3) 0.6920(2) 0.5836(2) 0.0173(7) Uani 1 1 d . . .
O7 O 0.9992(5) 0.0973(4) 0.0015(4) 0.0535(13) Uani 1 1 d GD . .
H7B H 1.0465 0.1447 0.0477 0.080 Uiso 1 1 d GD . .
H7C H 0.9710 0.0468 0.0178 0.080 Uiso 1 1 d GD . .
O8 O 0.0688(6) 0.0515(6) 0.9326(5) 0.157(6) Uani 1 1 d GD . .
H8A H 0.1315 0.0591 0.9517 0.235 Uiso 1 1 d GD . .
H8B H 0.0224 -0.0077 0.9208 0.235 Uiso 1 1 d GD . .
Tb1 Tb 0.898417(17) 0.432418(14) 0.365897(14) 0.01109(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.343(6) . ?
C1 C2 1.393(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.370(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(7) . ?
C3 H3 0.9500 . ?
C4 C18 1.404(6) . ?
C4 C5 1.458(6) . ?
C5 N3 1.328(6) . ?
C5 C12 1.424(7) . ?
C6 N3 1.352(6) . ?
C6 C11 1.417(7) . ?
C6 C7 1.419(7) . ?
C7 C8 1.365(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.370(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.424(7) . ?
C10 H10 0.9500 . ?
C11 N4 1.354(7) . ?
C12 N4 1.326(6) . ?
C12 C13 1.462(6) . ?
C13 C14 1.394(7) . ?
C13 C17 1.406(6) . ?
C14 C15 1.373(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(7) . ?
C15 H15 0.9500 . ?
C16 N2 1.329(6) . ?
C16 H16 0.9500 . ?
C17 N2 1.349(6) . ?
C17 C18 1.464(6) . ?
C18 N1 1.350(6) . ?
C19 O2 1.266(6) . ?
C19 O1 1.276(6) . ?
C19 C20 1.487(7) . ?
C20 C21 1.401(7) . ?
C20 C25 1.421(7) . ?
C21 C22 1.382(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.370(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.412(7) . ?
C24 H24 0.9500 . ?
C25 N5 1.368(7) . ?
C26 C27 1.385(8) . ?
C26 C31 1.403(7) . ?
C26 N5 1.412(6) . ?
C27 C28 1.393(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.380(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.370(8) . ?
C29 H29 0.9500 . ?
C30 C31 1.398(8) . ?
C30 Cl1 1.741(6) . ?
C31 C32 1.496(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 O4 1.259(6) . ?
C33 O3 1.271(6) . ?
C33 C34 1.486(7) . ?
C34 C35 1.394(7) . ?
C34 C39 1.410(7) . ?
C35 C36 1.371(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.396(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.371(8) . ?
C37 H37 0.9500 . ?
C38 C39 1.398(7) . ?
C38 H38 0.9500 . ?
C39 N6 1.393(7) . ?
C40 C45 1.373(9) . ?
C40 N6 1.415(7) . ?
C40 C41 1.423(9) . ?
C41 C42 1.402(9) . ?
C41 H41 0.9500 . ?
C42 C43 1.353(10) . ?
C42 H42 0.9500 . ?
C43 C44 1.356(10) . ?
C43 H43 0.9500 . ?
C44 C45 1.441(9) . ?
C44 Cl2 1.719(7) . ?
C45 C46 1.456(10) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 O5 1.257(6) . ?
C47 O6 1.267(6) . ?
C47 C48 1.486(6) . ?
C48 C49 1.388(7) . ?
C48 C53 1.416(6) . ?
C49 C50 1.393(7) . ?
C49 H49 0.9500 . ?
C50 C51 1.390(7) . ?
C50 H50 0.9500 . ?
C51 C52 1.383(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.407(7) . ?
C52 H52 0.9500 . ?
C53 N7 1.371(6) . ?
C54 C55 1.383(8) . ?
C54 C59 1.402(8) . ?
C54 N7 1.427(6) . ?
C55 C56 1.400(8) . ?
C55 H55 0.9500 . ?
C56 C57 1.366(10) . ?
C56 H56 0.9500 . ?
C57 C58 1.383(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.393(8) . ?
C58 Cl3 1.750(7) . ?
C59 C60 1.498(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 Cl4 1.690(7) . ?
C61 Cl5 1.710(8) . ?
C61 Cl6 1.712(7) . ?
C61 H61 1.0000 . ?
C62 Cl7 1.747(6) . ?
C62 Cl8 1.756(6) . ?
C62 Cl9 1.759(6) . ?
C62 H62 1.0000 . ?
C63 Cl11 1.752(6) . ?
C63 Cl12 1.759(7) . ?
C63 Cl10 1.764(7) . ?
C63 H63 1.0000 . ?
N1 Tb1 2.641(4) . ?
N2 Tb1 2.564(4) . ?
N5 H5 0.8800 . ?
N6 H6 0.8800 . ?
N7 H7A 0.8800 . ?
O1 Tb1 2.414(3) . ?
O2 Tb1 2.419(3) . ?
O3 Tb1 2.293(3) . ?
O4 Tb1 2.312(3) 2_766 ?
O5 Tb1 2.311(3) . ?
O6 Tb1 2.344(3) 2_766 ?
O7 H7B 0.8504 . ?
O7 H7C 0.8500 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8502 . ?
Tb1 O4 2.312(3) 2_766 ?
Tb1 O6 2.344(3) 2_766 ?

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
N1 C1 C2 123.2(5) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 H3 120.5 . . ?
C4 C3 H3 120.5 . . ?
C3 C4 C18 118.3(4) . . ?
C3 C4 C5 121.4(4) . . ?
C18 C4 C5 120.3(4) . . ?
N3 C5 C12 121.7(4) . . ?
N3 C5 C4 118.4(4) . . ?
C12 C5 C4 120.0(4) . . ?
N3 C6 C11 121.6(4) . . ?
N3 C6 C7 119.0(5) . . ?
C11 C6 C7 119.5(5) . . ?
C8 C7 C6 119.6(5) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 121.3(5) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 H8 119.4 . . ?
C10 C9 C8 120.6(5) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C9 C10 C11 119.6(5) . . ?
C9 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
N4 C11 C6 121.4(4) . . ?
N4 C11 C10 119.3(5) . . ?
C6 C11 C10 119.4(5) . . ?
N4 C12 C5 122.3(4) . . ?
N4 C12 C13 118.4(4) . . ?
C5 C12 C13 119.3(4) . . ?
C14 C13 C17 118.3(4) . . ?
C14 C13 C12 121.4(4) . . ?
C17 C13 C12 120.3(4) . . ?
C15 C14 C13 119.2(5) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 118.9(5) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N2 C16 C15 123.0(5) . . ?
N2 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
N2 C17 C13 122.0(4) . . ?
N2 C17 C18 117.9(4) . . ?
C13 C17 C18 120.2(4) . . ?
N1 C18 C4 123.0(4) . . ?
N1 C18 C17 117.2(4) . . ?
C4 C18 C17 119.8(4) . . ?
O2 C19 O1 120.0(4) . . ?
O2 C19 C20 120.5(4) . . ?
O1 C19 C20 119.5(4) . . ?
C21 C20 C25 119.4(5) . . ?
C21 C20 C19 118.6(4) . . ?
C25 C20 C19 122.0(4) . . ?
C22 C21 C20 121.8(5) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 118.5(5) . . ?
C21 C22 H22 120.8 . . ?
C23 C22 H22 120.8 . . ?
C24 C23 C22 121.3(5) . . ?
C24 C23 H23 119.3 . . ?
C22 C23 H23 119.3 . . ?
C23 C24 C25 121.3(5) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 H24 119.3 . . ?
N5 C25 C24 121.1(5) . . ?
N5 C25 C20 121.2(5) . . ?
C24 C25 C20 117.6(5) . . ?
C27 C26 C31 120.6(5) . . ?
C27 C26 N5 118.7(5) . . ?
C31 C26 N5 120.6(5) . . ?
C26 C27 C28 120.5(5) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 119.9(6) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C30 C29 C28 118.7(5) . . ?
C30 C29 H29 120.6 . . ?
C28 C29 H29 120.6 . . ?
C29 C30 C31 123.6(5) . . ?
C29 C30 Cl1 117.5(4) . . ?
C31 C30 Cl1 118.9(4) . . ?
C30 C31 C26 116.5(5) . . ?
C30 C31 C32 121.6(5) . . ?
C26 C31 C32 121.8(5) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O4 C33 O3 123.9(4) . . ?
O4 C33 C34 118.0(4) . . ?
O3 C33 C34 118.1(4) . . ?
C35 C34 C39 119.7(5) . . ?
C35 C34 C33 117.9(4) . . ?
C39 C34 C33 122.4(4) . . ?
C36 C35 C34 121.5(5) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 118.7(5) . . ?
C35 C36 H36 120.6 . . ?
C37 C36 H36 120.6 . . ?
C38 C37 C36 120.8(5) . . ?
C38 C37 H37 119.6 . . ?
C36 C37 H37 119.6 . . ?
C37 C38 C39 121.2(5) . . ?
C37 C38 H38 119.4 . . ?
C39 C38 H38 119.4 . . ?
N6 C39 C38 121.0(5) . . ?
N6 C39 C34 121.0(4) . . ?
C38 C39 C34 118.0(5) . . ?
C45 C40 N6 121.1(6) . . ?
C45 C40 C41 122.2(6) . . ?
N6 C40 C41 116.7(5) . . ?
C42 C41 C40 118.9(7) . . ?
C42 C41 H41 120.6 . . ?
C40 C41 H41 120.6 . . ?
C43 C42 C41 119.0(7) . . ?
C43 C42 H42 120.5 . . ?
C41 C42 H42 120.5 . . ?
C42 C43 C44 122.8(7) . . ?
C42 C43 H43 118.6 . . ?
C44 C43 H43 118.6 . . ?
C43 C44 C45 121.0(6) . . ?
C43 C44 Cl2 120.8(5) . . ?
C45 C44 Cl2 118.1(5) . . ?
C40 C45 C44 116.1(6) . . ?
C40 C45 C46 122.6(6) . . ?
C44 C45 C46 121.1(6) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 O6 121.2(4) . . ?
O5 C47 C48 119.8(4) . . ?
O6 C47 C48 119.0(4) . . ?
C49 C48 C53 119.8(4) . . ?
C49 C48 C47 117.9(4) . . ?
C53 C48 C47 122.3(4) . . ?
C48 C49 C50 121.6(5) . . ?
C48 C49 H49 119.2 . . ?
C50 C49 H49 119.2 . . ?
C51 C50 C49 118.6(5) . . ?
C51 C50 H50 120.7 . . ?
C49 C50 H50 120.7 . . ?
C52 C51 C50 120.9(5) . . ?
C52 C51 H51 119.5 . . ?
C50 C51 H51 119.5 . . ?
C51 C52 C53 121.0(5) . . ?
C51 C52 H52 119.5 . . ?
C53 C52 H52 119.5 . . ?
N7 C53 C52 121.1(4) . . ?
N7 C53 C48 120.9(4) . . ?
C52 C53 C48 118.0(4) . . ?
C55 C54 C59 121.4(5) . . ?
C55 C54 N7 119.2(5) . . ?
C59 C54 N7 119.4(5) . . ?
C54 C55 C56 120.2(6) . . ?
C54 C55 H55 119.9 . . ?
C56 C55 H55 119.9 . . ?
C57 C56 C55 119.5(6) . . ?
C57 C56 H56 120.2 . . ?
C55 C56 H56 120.2 . . ?
C56 C57 C58 119.8(6) . . ?
C56 C57 H57 120.1 . . ?
C58 C57 H57 120.1 . . ?
C57 C58 C59 122.8(6) . . ?
C57 C58 Cl3 118.5(5) . . ?
C59 C58 Cl3 118.7(5) . . ?
C58 C59 C54 116.4(6) . . ?
C58 C59 C60 122.2(6) . . ?
C54 C59 C60 121.4(5) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
Cl4 C61 Cl5 111.2(5) . . ?
Cl4 C61 Cl6 111.9(5) . . ?
Cl5 C61 Cl6 107.9(4) . . ?
Cl4 C61 H61 108.6 . . ?
Cl5 C61 H61 108.6 . . ?
Cl6 C61 H61 108.6 . . ?
Cl7 C62 Cl8 111.0(3) . . ?
Cl7 C62 Cl9 110.5(3) . . ?
Cl8 C62 Cl9 110.2(3) . . ?
Cl7 C62 H62 108.3 . . ?
Cl8 C62 H62 108.3 . . ?
Cl9 C62 H62 108.3 . . ?
Cl11 C63 Cl12 110.5(4) . . ?
Cl11 C63 Cl10 111.5(3) . . ?
Cl12 C63 Cl10 110.0(3) . . ?
Cl11 C63 H63 108.2 . . ?
Cl12 C63 H63 108.2 . . ?
Cl10 C63 H63 108.2 . . ?
C1 N1 C18 117.2(4) . . ?
C1 N1 Tb1 122.5(3) . . ?
C18 N1 Tb1 119.6(3) . . ?
C16 N2 C17 118.5(4) . . ?
C16 N2 Tb1 118.8(3) . . ?
C17 N2 Tb1 122.1(3) . . ?
C5 N3 C6 116.7(4) . . ?
C12 N4 C11 116.4(4) . . ?
C25 N5 C26 125.1(4) . . ?
C25 N5 H5 117.5 . . ?
C26 N5 H5 117.5 . . ?
C39 N6 C40 126.8(4) . . ?
C39 N6 H6 116.6 . . ?
C40 N6 H6 116.6 . . ?
C53 N7 C54 124.1(4) . . ?
C53 N7 H7A 117.9 . . ?
C54 N7 H7A 117.9 . . ?
C19 O1 Tb1 92.6(3) . . ?
C19 O2 Tb1 92.7(3) . . ?
C33 O3 Tb1 141.6(3) . . ?
C33 O4 Tb1 141.4(3) . 2_766 ?
C47 O5 Tb1 174.7(3) . . ?
C47 O6 Tb1 116.5(3) . 2_766 ?
H7B O7 H7C 109.4 . . ?
H8A O8 H8B 109.5 . . ?
O3 Tb1 O5 72.54(12) . . ?
O3 Tb1 O4 131.23(11) . 2_766 ?
O5 Tb1 O4 79.43(12) . 2_766 ?
O3 Tb1 O6 85.63(12) . 2_766 ?
O5 Tb1 O6 127.29(12) . 2_766 ?
O4 Tb1 O6 80.61(12) 2_766 2_766 ?
O3 Tb1 O1 86.60(12) . . ?
O5 Tb1 O1 84.52(12) . . ?
O4 Tb1 O1 129.82(11) 2_766 . ?
O6 Tb1 O1 142.53(11) 2_766 . ?
O3 Tb1 O2 132.53(12) . . ?
O5 Tb1 O2 77.56(12) . . ?
O4 Tb1 O2 75.92(11) 2_766 . ?
O6 Tb1 O2 141.60(12) 2_766 . ?
O1 Tb1 O2 54.20(11) . . ?
O3 Tb1 N2 137.54(12) . . ?
O5 Tb1 N2 149.17(12) . . ?
O4 Tb1 N2 80.94(12) 2_766 . ?
O6 Tb1 N2 71.85(12) 2_766 . ?
O1 Tb1 N2 90.10(12) . . ?
O2 Tb1 N2 74.75(12) . . ?
O3 Tb1 N1 75.46(12) . . ?
O5 Tb1 N1 143.19(12) . . ?
O4 Tb1 N1 136.68(12) 2_766 . ?
O6 Tb1 N1 66.72(12) 2_766 . ?
O1 Tb1 N1 75.84(12) . . ?
O2 Tb1 N1 113.01(12) . . ?
N2 Tb1 N1 62.74(12) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        26.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         4.590
_refine_diff_density_min         -2.695
_refine_diff_density_rms         0.156
