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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_mo_1026_3_0m
_database_code_depnum_ccdc_archive 'CCDC 1828358'
_audit_update_record             
;
2018-03-08 deposited with the CCDC.
2018-05-25 downloaded from the CCDC.
;
_audit_creation_date             2018-03-08
_audit_creation_method           
;
  Olex2 1.1
  (compiled 2011.11.01 svn.r2039, GUI svn.r3906)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         
'C47 H27 N O18 Tb2, 6.01(O), C3 H7 N O, 2.01(C2 H8 N)'
_chemical_formula_sum            'C54 H64 N4 O25 Tb2'
_chemical_formula_weight         1486.93
_chemical_melting_point          ?
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   10.8814(6)
_cell_length_b                   16.0497(11)
_cell_length_c                   19.4459(13)
_cell_angle_alpha                74.097(4)
_cell_angle_beta                 74.566(3)
_cell_angle_gamma                72.105(3)
_cell_volume                     3046.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7935
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.53
_exptl_absorpt_coefficient_mu    2.387
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0756 before and 0.0673 after correction.
The Ratio of minimum to maximum transmission is 0.8906.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1492
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.1151
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45545
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         2.09
_diffrn_ambient_temperature      423(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7610
_reflns_number_total             11171
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELXL, G.M. Sheldrick, Acta Cryst.
2008). A64, 112-122
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.827
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         11171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0655
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0394P)²+68.7230P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1331
_refine_ls_wR_factor_ref         0.1597
_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. 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.44171(4) 0.17756(3) 0.72516(3) 0.01163(14) Uani 1 1 d . . .
Tb2 Tb 0.89581(4) -0.09598(3) 0.73831(3) 0.01172(14) Uani 1 1 d . . .
C1 C 0.7530(10) 0.1208(7) 0.7705(6) 0.0153(13) Uani 1 1 d U . .
C2 C 0.8189(9) 0.1942(7) 0.7635(6) 0.0141(13) Uani 1 1 d U . .
C3 C 0.9551(9) 0.1727(7) 0.7582(5) 0.0154(14) Uani 1 1 d U . .
H3 H 1.0054 0.1124 0.7605 0.019 Uiso 1 1 calc R . .
C4 C 1.0163(9) 0.2397(7) 0.7494(6) 0.0146(13) Uani 1 1 d U . .
C5 C 1.1635(10) 0.2180(7) 0.7405(6) 0.0188(14) Uani 1 1 d U . .
C6 C 0.9427(9) 0.3276(7) 0.7476(5) 0.0135(14) Uani 1 1 d U . .
H6 H 0.9859 0.3730 0.7420 0.016 Uiso 1 1 calc R . .
C7 C 0.8058(9) 0.3505(7) 0.7538(5) 0.0143(13) Uani 1 1 d U . .
C8 C 0.7454(10) 0.2820(7) 0.7619(5) 0.0143(14) Uani 1 1 d U . .
H8 H 0.6526 0.2959 0.7665 0.017 Uiso 1 1 calc R . .
C9 C 0.7288(9) 0.4461(7) 0.7518(5) 0.0137(13) Uani 1 1 d U . .
C10 C 0.7823(10) 0.5088(7) 0.7644(6) 0.0152(16) Uani 1 1 d U . .
H10 H 0.8689 0.4906 0.7739 0.018 Uiso 1 1 calc R . .
C11 C 0.7108(9) 0.5958(7) 0.7632(6) 0.015(2) Uani 1 1 d . . .
H11 H 0.7495 0.6362 0.7725 0.018 Uiso 1 1 calc R . .
C12 C 0.5835(9) 0.6276(7) 0.7489(5) 0.0135(17) Uani 1 1 d U . .
C13 C 0.5342(10) 0.5645(7) 0.7337(6) 0.0159(16) Uani 1 1 d U . .
H13 H 0.4492 0.5834 0.7220 0.019 Uiso 1 1 calc R . .
C14 C 0.6035(9) 0.4770(7) 0.7351(6) 0.0153(15) Uani 1 1 d U . .
H14 H 0.5657 0.4370 0.7245 0.018 Uiso 1 1 calc R . .
C15 C 0.5063(9) 0.7207(6) 0.7513(5) 0.012(2) Uani 1 1 d . . .
C16 C 0.5661(9) 0.7890(6) 0.7448(5) 0.013(2) Uani 1 1 d . . .
H16 H 0.6593 0.7753 0.7381 0.016 Uiso 1 1 calc R . .
C17 C 0.4925(9) 0.8774(7) 0.7477(6) 0.015(2) Uani 1 1 d . . .
C18 C 0.5577(9) 0.9489(7) 0.7424(6) 0.016(2) Uani 1 1 d . . .
C19 C 0.3570(10) 0.8984(7) 0.7554(6) 0.018(2) Uani 1 1 d . . .
H19 H 0.3062 0.9580 0.7570 0.022 Uiso 1 1 calc R . .
C20 C 0.2953(10) 0.8322(7) 0.7609(6) 0.017(2) Uani 1 1 d . . .
C21 C 0.1503(9) 0.8559(6) 0.7660(6) 0.014(2) Uani 1 1 d . . .
C22 C 0.3692(9) 0.7447(7) 0.7596(6) 0.016(2) Uani 1 1 d . . .
H22 H 0.3253 0.7000 0.7645 0.019 Uiso 1 1 calc R . .
C23 C 0.3792(10) 0.2372(7) 0.8554(6) 0.0186(13) Uani 1 1 d U . .
C24 C 0.3583(10) 0.2640(7) 0.9271(6) 0.0182(13) Uani 1 1 d U . .
C25 C 0.2942(10) 0.2182(7) 0.9915(6) 0.0176(14) Uani 1 1 d U . .
H25 H 0.2643 0.1687 0.9910 0.021 Uiso 1 1 calc R . .
C26 C 0.2743(10) 0.2453(7) 1.0562(6) 0.0184(13) Uani 1 1 d U . .
C27 C 0.2047(10) 0.1980(7) 1.1269(6) 0.0161(13) Uani 1 1 d U . .
C28 C 0.3224(10) 0.3149(7) 1.0563(6) 0.0222(15) Uani 1 1 d U . .
H28 H 0.3080 0.3331 1.1010 0.027 Uiso 1 1 calc R . .
C29 C 0.3919(11) 0.3601(8) 0.9931(6) 0.0245(14) Uani 1 1 d U . .
C30 C 0.4059(10) 0.3343(7) 0.9281(6) 0.0209(14) Uani 1 1 d U . .
H30 H 0.4487 0.3654 0.8838 0.025 Uiso 1 1 calc R . .
C31 C 0.4464(11) 0.4317(8) 0.9967(6) 0.0270(15) Uani 1 1 d U . .
C32 C 0.4955(12) 0.4275(9) 1.0577(7) 0.0314(19) Uani 1 1 d U . .
H32 H 0.4941 0.3771 1.0971 0.038 Uiso 1 1 calc R . .
C33 C 0.4541(12) 0.5048(8) 0.9383(7) 0.032(2) Uani 1 1 d U . .
H33 H 0.4246 0.5082 0.8956 0.039 Uiso 1 1 calc R . .
C34 C 1.0276(10) -0.1841(7) 0.6209(6) 0.019(2) Uani 1 1 d . . .
C35 C 1.0910(11) -0.2365(7) 0.5613(6) 0.020(2) Uani 1 1 d . . .
C36 C 1.1917(10) -0.2101(7) 0.5060(6) 0.018(2) Uani 1 1 d . . .
H36 H 1.2207 -0.1599 0.5058 0.022 Uiso 1 1 calc R . .
C37 C 1.2490(11) -0.2587(7) 0.4509(6) 0.022(2) Uani 1 1 d . . .
C38 C 1.3590(10) -0.2308(8) 0.3910(6) 0.022(2) Uani 1 1 d . . .
C39 C 1.2074(11) -0.3310(7) 0.4502(6) 0.024(3) Uani 1 1 d . . .
H39 H 1.2510 -0.3651 0.4137 0.029 Uiso 1 1 calc R . .
C40 C 1.1001(11) -0.3552(7) 0.5034(6) 0.023(3) Uani 1 1 d . . .
C41 C 1.0441(12) -0.3071(8) 0.5593(7) 0.030(3) Uani 1 1 d . . .
H41 H 0.9733 -0.3230 0.5963 0.036 Uiso 1 1 calc R . .
C42 C 1.0491(12) -0.4299(8) 0.5029(6) 0.026(3) Uani 1 1 d . . .
C43 C 1.0396(14) -0.4439(10) 0.4365(7) 0.043(4) Uani 1 1 d . . .
H43 H 1.0675 -0.4053 0.3921 0.051 Uiso 1 1 calc R . .
C44 C 1.0090(15) -0.4878(9) 0.5653(7) 0.042(4) Uani 1 1 d . . .
H44 H 1.0151 -0.4803 0.6110 0.051 Uiso 1 1 calc R . .
O1 O 0.6305(6) 0.1409(5) 0.7772(4) 0.0173(13) Uani 1 1 d U . .
O2 O 0.8250(7) 0.0439(5) 0.7705(4) 0.0230(14) Uani 1 1 d U . .
O3 O 1.2289(7) 0.1380(5) 0.7510(4) 0.0206(14) Uani 1 1 d U . .
O4 O 1.2196(6) 0.2814(5) 0.7244(4) 0.0192(14) Uani 1 1 d U . .
O5 O 0.6798(7) 0.9283(5) 0.7357(4) 0.0230(17) Uani 1 1 d U . .
O6 O 0.4853(7) 1.0269(5) 0.7400(5) 0.0264(18) Uani 1 1 d U . .
O7 O 0.0901(7) 0.9388(5) 0.7509(4) 0.0213(17) Uani 1 1 d U . .
O8 O 0.0887(6) 0.7966(5) 0.7817(4) 0.0168(16) Uani 1 1 d U . .
O9 O 0.4105(7) 0.2894(5) 0.7971(4) 0.0166(13) Uani 1 1 d U . .
O10 O 0.3643(7) 0.1607(5) 0.8567(4) 0.0194(14) Uani 1 1 d U . .
O11 O 0.1846(7) 0.1223(5) 1.1292(4) 0.0181(13) Uani 1 1 d U . .
O12 O 0.1721(7) 0.2319(5) 1.1811(4) 0.0165(13) Uani 1 1 d U . .
O13 O 0.9187(7) -0.1960(5) 0.6605(4) 0.0225(17) Uani 1 1 d . . .
O14 O 1.0821(7) -0.1291(5) 0.6280(4) 0.0223(17) Uani 1 1 d . . .
O15 O 1.3591(7) -0.1496(5) 0.3729(4) 0.0217(17) Uani 1 1 d . . .
O16 O 1.4479(7) -0.2890(5) 0.3602(4) 0.0203(17) Uani 1 1 d . . .
O1W O 0.8652(9) 0.0165(6) 0.6265(5) 0.043(2) Uani 1 1 d U . .
O2W O 0.852(2) 0.9425(14) 0.0973(11) 0.153(7) Uani 1 1 d U . .
O5W O 0.4266(9) 0.9968(7) 0.0843(5) 0.048(3) Uani 1 1 d U . .
O6W O 0.291(3) 0.091(2) 0.4273(19) 0.176(13) Uani 0.67 1 d PU . .
O7WA O 0.792(7) 0.513(5) 0.289(4) 0.32(3) Uani 0.615(15) 1 d PU A 1
O8WA O 0.927(7) 0.407(4) 0.213(4) 0.30(3) Uani 0.615(15) 1 d PU A 1
C48 C 0.061(2) 0.7656(16) -0.0440(12) 0.121(7) Uani 0.615(15) 1 d PDU A 1
H48 H 0.0697 0.7721 -0.0949 0.146 Uiso 0.615(15) 1 calc PR A 1
C49 C 0.055(4) 0.6704(18) 0.0837(12) 0.126(8) Uani 0.615(15) 1 d PDU A 1
H49A H 0.0096 0.7287 0.0966 0.190 Uiso 0.615(15) 1 calc PR A 1
H49B H 0.1412 0.6491 0.0977 0.190 Uiso 0.615(15) 1 calc PR A 1
H49C H 0.0021 0.6273 0.1096 0.190 Uiso 0.615(15) 1 calc PR A 1
C50 C 0.092(4) 0.5978(18) -0.021(2) 0.125(8) Uani 0.615(15) 1 d PDU A 1
H50A H 0.1864 0.5717 -0.0363 0.188 Uiso 0.615(15) 1 calc PR A 1
H50B H 0.0490 0.6129 -0.0631 0.188 Uiso 0.615(15) 1 calc PR A 1
H50C H 0.0531 0.5546 0.0179 0.188 Uiso 0.615(15) 1 calc PR A 1
O18 O 0.039(2) 0.8363(14) -0.0143(14) 0.121(7) Uani 0.615(15) 1 d PDU A 1
N2 N 0.073(2) 0.6794(15) 0.0049(13) 0.120(7) Uani 0.615(15) 1 d PDU A 1
O7WB O 0.183(4) 0.649(3) 0.052(2) 0.087(12) Uani 0.385(15) 1 d PU A 2
O8WB O 0.098(8) 0.644(6) -0.074(5) 0.24(4) Uani 0.385(15) 1 d PU A 2
C51 C 0.741(2) 0.5185(16) 0.2928(13) 0.060(6) Uani 0.385(15) 1 d PDU A 2
H51 H 0.6931 0.5797 0.2878 0.072 Uiso 0.385(15) 1 calc PR A 2
C52 C 0.920(3) 0.3922(16) 0.2446(18) 0.058(7) Uani 0.385(15) 1 d PDU A 2
H52A H 0.9328 0.3690 0.2950 0.087 Uiso 0.385(15) 1 calc PR A 2
H52B H 1.0057 0.3871 0.2112 0.087 Uiso 0.385(15) 1 calc PR A 2
H52C H 0.8704 0.3574 0.2334 0.087 Uiso 0.385(15) 1 calc PR A 2
C53 C 0.883(3) 0.547(2) 0.1668(14) 0.058(7) Uani 0.385(15) 1 d PDU A 2
H53A H 0.8180 0.5610 0.1364 0.087 Uiso 0.385(15) 1 calc PR A 2
H53B H 0.9700 0.5187 0.1410 0.087 Uiso 0.385(15) 1 calc PR A 2
H53C H 0.8873 0.6029 0.1770 0.087 Uiso 0.385(15) 1 calc PR A 2
O19 O 0.713(2) 0.4574(19) 0.3534(12) 0.069(7) Uani 0.385(15) 1 d PDU A 2
N3 N 0.846(2) 0.4867(15) 0.2357(12) 0.058(6) Uani 0.385(15) 1 d PDU A 2
C45 C 0.3401(13) 0.2739(8) 0.5714(6) 0.072(3) Uani 1 1 d DU . .
H45 H 0.2845 0.3202 0.5955 0.087 Uiso 1 1 calc R . .
C46 C 0.4690(17) 0.2187(10) 0.4557(6) 0.089(4) Uani 1 1 d DU . .
H46A H 0.4953 0.1636 0.4914 0.133 Uiso 1 1 calc R . .
H46B H 0.5476 0.2384 0.4267 0.133 Uiso 1 1 calc R . .
H46C H 0.4234 0.2073 0.4233 0.133 Uiso 1 1 calc R . .
C47 C 0.3349(17) 0.3781(9) 0.4489(9) 0.093(4) Uani 1 1 d DU . .
H47A H 0.2632 0.3780 0.4273 0.139 Uiso 1 1 calc R . .
H47B H 0.4081 0.3929 0.4101 0.139 Uiso 1 1 calc R . .
H47C H 0.3029 0.4228 0.4796 0.139 Uiso 1 1 calc R . .
O17 O 0.3848(10) 0.1913(7) 0.6079(5) 0.059(2) Uani 1 1 d DU . .
N1 N 0.3805(12) 0.2887(8) 0.4939(6) 0.079(3) Uani 1 1 d DU . .
C56 C 0.218(3) 0.054(2) 0.6311(18) 0.100(5) Uani 0.67 1 d PDU B 1
H56A H 0.2549 0.0763 0.6612 0.149 Uiso 0.67 1 calc PR B 1
H56B H 0.1616 0.0154 0.6628 0.149 Uiso 0.67 1 calc PR B 1
H56C H 0.1653 0.1047 0.6012 0.149 Uiso 0.67 1 calc PR B 1
N5 N 0.326(2) 0.0022(19) 0.5833(15) 0.111(5) Uani 0.67 1 d PDU B 1
H5A H 0.3274 -0.0575 0.6002 0.133 Uiso 0.67 1 calc PR B 1
H5B H 0.3075 0.0188 0.5372 0.133 Uiso 0.67 1 calc PR B 1
C57 C 0.458(2) 0.013(2) 0.5782(19) 0.111(6) Uani 0.67 1 d PDU B 1
H57A H 0.4762 0.0614 0.5366 0.167 Uiso 0.67 1 calc PR B 1
H57B H 0.5241 -0.0429 0.5712 0.167 Uiso 0.67 1 calc PR B 1
H57C H 0.4613 0.0278 0.6232 0.167 Uiso 0.67 1 calc PR B 1
N5' N 0.185(2) 0.0358(18) 0.5544(16) 0.112(5) Uani 0.67 1 d PDU C 2
H5'1 H 0.2606 0.0454 0.5221 0.134 Uiso 0.67 1 calc PR C 2
H5'2 H 0.2071 -0.0173 0.5870 0.134 Uiso 0.67 1 calc PR C 2
C56' C 0.091(3) 0.029(2) 0.5139(17) 0.102(6) Uani 0.67 1 d PDU C 2
H56D H 0.1307 -0.0216 0.4897 0.153 Uiso 0.67 1 calc PR C 2
H56E H 0.0710 0.0846 0.4773 0.153 Uiso 0.67 1 calc PR C 2
H56F H 0.0095 0.0205 0.5481 0.153 Uiso 0.67 1 calc PR C 2
C57' C 0.126(3) 0.110(2) 0.5946(18) 0.106(5) Uani 0.67 1 d PDU C 2
H57D H 0.1897 0.1125 0.6213 0.158 Uiso 0.67 1 calc PR C 2
H57E H 0.0458 0.1003 0.6291 0.158 Uiso 0.67 1 calc PR C 2
H57F H 0.1052 0.1673 0.5598 0.158 Uiso 0.67 1 calc PR C 2
N4 N 0.6877(15) 0.0449(10) 0.0189(8) 0.042(3) Uani 0.67 1 d PDU D 1
H4A H 0.6235 0.0230 0.0128 0.051 Uiso 0.67 1 calc PR D 1
H4B H 0.7382 0.0004 0.0486 0.051 Uiso 0.67 1 calc PR D 1
C55 C 0.625(2) 0.1228(13) 0.0538(12) 0.054(4) Uani 0.67 1 d PDU D 1
H55A H 0.6864 0.1294 0.0799 0.080 Uiso 0.67 1 calc PR D 1
H55B H 0.5444 0.1136 0.0883 0.080 Uiso 0.67 1 calc PR D 1
H55C H 0.6043 0.1771 0.0164 0.080 Uiso 0.67 1 calc PR D 1
C54 C 0.772(2) 0.0712(17) -0.0531(10) 0.061(4) Uani 0.67 1 d PDU D 1
H54A H 0.7277 0.1308 -0.0773 0.092 Uiso 0.67 1 d PR D 1
H54B H 0.7870 0.0282 -0.0836 0.092 Uiso 0.67 1 d PR D 1
H54C H 0.8567 0.0729 -0.0455 0.092 Uiso 0.67 1 d PR D 1
O3W O 0.934(2) -0.0095(16) -0.0825(13) 0.104(7) Uani 0.67 1 d PU E 2
O4W O 0.441(2) 0.4624(16) 0.5658(13) 0.105(7) Uani 0.67 1 d PU F 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 C5 2.845(10) 1_455 ?
Tb1 C23 2.794(10) . ?
Tb1 C38 2.830(10) 2_756 ?
Tb1 O1 2.372(6) . ?
Tb1 O3 2.476(7) 1_455 ?
Tb1 O4 2.479(7) 1_455 ?
Tb1 O6 2.268(7) 1_545 ?
Tb1 O9 2.460(7) . ?
Tb1 O10 2.438(7) . ?
Tb1 O15 2.491(7) 2_756 ?
Tb1 O16 2.456(7) 2_756 ?
Tb1 O17 2.454(9) . ?
Tb2 C21 2.794(9) 1_645 ?
Tb2 C27 2.824(10) 2_657 ?
Tb2 C34 2.838(10) . ?
Tb2 O2 2.340(7) . ?
Tb2 O5 2.274(7) 1_545 ?
Tb2 O7 2.432(7) 1_645 ?
Tb2 O8 2.451(7) 1_645 ?
Tb2 O11 2.452(7) 2_657 ?
Tb2 O12 2.503(7) 2_657 ?
Tb2 O13 2.411(7) . ?
Tb2 O14 2.578(7) . ?
Tb2 O1W 2.441(9) . ?
C1 C2 1.516(14) . ?
C1 O1 1.251(12) . ?
C1 O2 1.242(12) . ?
C2 C3 1.396(13) . ?
C2 C8 1.387(14) . ?
C3 C4 1.382(14) . ?
C4 C5 1.503(13) . ?
C4 C6 1.388(14) . ?
C5 Tb1 2.845(10) 1_655 ?
C5 O3 1.253(13) . ?
C5 O4 1.270(12) . ?
C6 C7 1.400(13) . ?
C7 C8 1.400(14) . ?
C7 C9 1.501(14) . ?
C9 C10 1.408(14) . ?
C9 C14 1.394(13) . ?
C10 C11 1.371(14) . ?
C11 C12 1.396(13) . ?
C12 C13 1.408(14) . ?
C12 C15 1.479(14) . ?
C13 C14 1.372(14) . ?
C15 C16 1.399(13) . ?
C15 C22 1.397(13) . ?
C16 C17 1.407(13) . ?
C17 C18 1.493(13) . ?
C17 C19 1.384(13) . ?
C18 O5 1.246(12) . ?
C18 O6 1.253(12) . ?
C19 C20 1.389(14) . ?
C20 C21 1.488(13) . ?
C20 C22 1.391(14) . ?
C21 Tb2 2.794(9) 1_465 ?
C21 O7 1.280(12) . ?
C21 O8 1.254(11) . ?
C23 C24 1.510(14) . ?
C23 O9 1.246(12) . ?
C23 O10 1.280(12) . ?
C24 C25 1.393(14) . ?
C24 C30 1.384(14) . ?
C25 C26 1.383(14) . ?
C26 C27 1.506(14) . ?
C26 C28 1.373(15) . ?
C27 Tb2 2.824(10) 2_657 ?
C27 O11 1.286(12) . ?
C27 O12 1.237(12) . ?
C28 C29 1.401(15) . ?
C29 C30 1.391(15) . ?
C29 C31 1.471(15) . ?
C31 C32 1.403(16) . ?
C31 C33 1.397(17) . ?
C32 C33 1.388(16) 2_667 ?
C33 C32 1.388(16) 2_667 ?
C34 C35 1.510(14) . ?
C34 O13 1.267(12) . ?
C34 O14 1.257(13) . ?
C35 C36 1.394(14) . ?
C35 C41 1.391(15) . ?
C36 C37 1.396(15) . ?
C37 C38 1.514(14) . ?
C37 C39 1.374(15) . ?
C38 Tb1 2.830(10) 2_756 ?
C38 O15 1.254(13) . ?
C38 O16 1.269(13) . ?
C39 C40 1.414(14) . ?
C40 C41 1.402(15) . ?
C40 C42 1.471(15) . ?
C42 C43 1.404(17) . ?
C42 C44 1.371(16) . ?
C43 C44 1.368(17) 2_746 ?
C44 C43 1.368(17) 2_746 ?
O3 Tb1 2.476(7) 1_655 ?
O4 Tb1 2.479(7) 1_655 ?
O5 Tb2 2.274(7) 1_565 ?
O6 Tb1 2.268(7) 1_565 ?
O7 Tb2 2.432(7) 1_465 ?
O8 Tb2 2.451(7) 1_465 ?
O11 Tb2 2.452(7) 2_657 ?
O12 Tb2 2.503(7) 2_657 ?
O15 Tb1 2.491(7) 2_756 ?
O16 Tb1 2.456(7) 2_756 ?
C48 O18 1.338(10) . ?
C48 N2 1.439(9) . ?
C49 N2 1.465(9) . ?
C50 N2 1.469(9) . ?
C51 O19 1.342(10) . ?
C51 N3 1.441(9) . ?
C52 N3 1.470(9) . ?
C53 N3 1.466(9) . ?
C45 O17 1.330(9) . ?
C45 N1 1.427(9) . ?
C46 N1 1.468(8) . ?
C47 N1 1.474(9) . ?
C56 N5 1.476(10) . ?
N5 C57 1.475(10) . ?
N5' C56' 1.488(10) . ?
N5' C57' 1.493(10) . ?
N4 C55 1.477(9) . ?
N4 C54 1.487(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C23 Tb1 C5 83.9(3) . 1_455 ?
C23 Tb1 C38 120.8(3) . 2_756 ?
C38 Tb1 C5 132.0(3) 2_756 1_455 ?
O1 Tb1 C5 150.3(3) . 1_455 ?
O1 Tb1 C23 68.9(3) . . ?
O1 Tb1 C38 74.8(3) . 2_756 ?
O1 Tb1 O3 139.5(2) . 1_455 ?
O1 Tb1 O4 142.5(2) . 1_455 ?
O1 Tb1 O9 72.0(2) . . ?
O1 Tb1 O10 73.1(2) . . ?
O1 Tb1 O15 71.9(2) . 2_756 ?
O1 Tb1 O16 81.8(2) . 2_756 ?
O1 Tb1 O17 139.8(3) . . ?
O3 Tb1 C5 26.1(3) 1_455 1_455 ?
O3 Tb1 C23 92.2(3) 1_455 . ?
O3 Tb1 C38 142.2(3) 1_455 2_756 ?
O3 Tb1 O4 52.5(2) 1_455 1_455 ?
O3 Tb1 O15 131.2(2) 1_455 2_756 ?
O4 Tb1 C5 26.5(3) 1_455 1_455 ?
O4 Tb1 C23 76.0(3) 1_455 . ?
O4 Tb1 C38 114.4(3) 1_455 2_756 ?
O4 Tb1 O15 132.4(2) 1_455 2_756 ?
O6 Tb1 C5 98.2(3) 1_545 1_455 ?
O6 Tb1 C23 114.2(3) 1_545 . ?
O6 Tb1 C38 105.6(3) 1_545 2_756 ?
O6 Tb1 O1 83.1(3) 1_545 . ?
O6 Tb1 O3 72.2(2) 1_545 1_455 ?
O6 Tb1 O4 124.5(2) 1_545 1_455 ?
O6 Tb1 O9 139.2(3) 1_545 . ?
O6 Tb1 O10 88.7(3) 1_545 . ?
O6 Tb1 O15 79.4(3) 1_545 2_756 ?
O6 Tb1 O16 132.2(3) 1_545 2_756 ?
O6 Tb1 O17 88.0(3) 1_545 . ?
O9 Tb1 C5 89.1(3) . 1_455 ?
O9 Tb1 C23 26.5(3) . . ?
O9 Tb1 C38 98.5(3) . 2_756 ?
O9 Tb1 O3 106.9(2) . 1_455 ?
O9 Tb1 O4 70.7(2) . 1_455 ?
O9 Tb1 O15 120.4(2) . 2_756 ?
O10 Tb1 C5 77.3(3) . 1_455 ?
O10 Tb1 C23 27.2(3) . . ?
O10 Tb1 C38 142.7(3) . 2_756 ?
O10 Tb1 O3 74.7(2) . 1_455 ?
O10 Tb1 O4 82.0(2) . 1_455 ?
O10 Tb1 O9 53.6(2) . . ?
O10 Tb1 O15 144.1(2) . 2_756 ?
O10 Tb1 O16 128.7(2) . 2_756 ?
O10 Tb1 O17 146.1(3) . . ?
O15 Tb1 C5 137.6(3) 2_756 1_455 ?
O15 Tb1 C23 136.0(3) 2_756 . ?
O15 Tb1 C38 26.3(3) 2_756 2_756 ?
O16 Tb1 C5 116.5(3) 2_756 1_455 ?
O16 Tb1 C23 101.9(3) 2_756 . ?
O16 Tb1 C38 26.6(3) 2_756 2_756 ?
O16 Tb1 O3 138.3(2) 2_756 1_455 ?
O16 Tb1 O4 92.9(2) 2_756 1_455 ?
O16 Tb1 O9 76.4(2) 2_756 . ?
O16 Tb1 O15 52.9(2) 2_756 2_756 ?
O17 Tb1 C5 69.8(3) . 1_455 ?
O17 Tb1 C23 148.1(3) . . ?
O17 Tb1 C38 70.1(3) . 2_756 ?
O17 Tb1 O3 72.1(3) . 1_455 ?
O17 Tb1 O4 72.4(3) . 1_455 ?
O17 Tb1 O9 131.6(3) . . ?
O17 Tb1 O15 67.9(3) . 2_756 ?
O17 Tb1 O16 75.6(3) . 2_756 ?
C21 Tb2 C27 93.7(3) 1_645 2_657 ?
C21 Tb2 C34 82.1(3) 1_645 . ?
C27 Tb2 C34 118.4(3) 2_657 . ?
O2 Tb2 C21 97.8(3) . 1_645 ?
O2 Tb2 C27 98.2(3) . 2_657 ?
O2 Tb2 C34 143.3(3) . . ?
O2 Tb2 O7 73.1(2) . 1_645 ?
O2 Tb2 O8 118.1(2) . 1_645 ?
O2 Tb2 O11 73.0(3) . 2_657 ?
O2 Tb2 O12 123.1(2) . 2_657 ?
O2 Tb2 O13 153.4(3) . . ?
O2 Tb2 O14 122.1(2) . . ?
O2 Tb2 O1W 73.2(3) . . ?
O5 Tb2 C21 169.9(3) 1_545 1_645 ?
O5 Tb2 C27 76.2(3) 1_545 2_657 ?
O5 Tb2 C34 102.8(3) 1_545 . ?
O5 Tb2 O2 83.6(3) 1_545 . ?
O5 Tb2 O7 156.7(3) 1_545 1_645 ?
O5 Tb2 O8 145.5(2) 1_545 1_645 ?
O5 Tb2 O11 83.4(3) 1_545 2_657 ?
O5 Tb2 O12 74.5(2) 1_545 2_657 ?
O5 Tb2 O13 81.0(3) 1_545 . ?
O5 Tb2 O14 122.4(3) 1_545 . ?
O5 Tb2 O1W 75.8(3) 1_545 . ?
O7 Tb2 C21 27.2(3) 1_645 1_645 ?
O7 Tb2 C27 108.1(3) 1_645 2_657 ?
O7 Tb2 C34 95.2(3) 1_645 . ?
O7 Tb2 O8 53.5(2) 1_645 1_645 ?
O7 Tb2 O11 91.1(2) 1_645 2_657 ?
O7 Tb2 O12 119.6(2) 1_645 2_657 ?
O7 Tb2 O14 71.2(2) 1_645 . ?
O7 Tb2 O1W 95.5(3) 1_645 . ?
O8 Tb2 C21 26.6(2) 1_645 1_645 ?
O8 Tb2 C27 74.4(3) 1_645 2_657 ?
O8 Tb2 C34 76.3(3) 1_645 . ?
O8 Tb2 O11 78.6(2) 1_645 2_657 ?
O8 Tb2 O12 71.2(2) 1_645 2_657 ?
O8 Tb2 O14 70.7(2) 1_645 . ?
O11 Tb2 C21 87.5(3) 2_657 1_645 ?
O11 Tb2 C27 27.0(3) 2_657 2_657 ?
O11 Tb2 C34 143.1(3) 2_657 . ?
O11 Tb2 O12 53.0(2) 2_657 2_657 ?
O11 Tb2 O14 149.3(2) 2_657 . ?
O12 Tb2 C21 96.6(3) 2_657 1_645 ?
O12 Tb2 C27 26.0(3) 2_657 2_657 ?
O12 Tb2 C34 93.1(3) 2_657 . ?
O12 Tb2 O14 113.9(2) 2_657 . ?
O13 Tb2 C21 101.2(3) . 1_645 ?
O13 Tb2 C27 99.0(3) . 2_657 ?
O13 Tb2 C34 26.4(3) . . ?
O13 Tb2 O7 119.8(2) . 1_645 ?
O13 Tb2 O8 86.1(2) . 1_645 ?
O13 Tb2 O11 126.0(2) . 2_657 ?
O13 Tb2 O12 73.1(2) . 2_657 ?
O13 Tb2 O14 52.6(2) . . ?
O13 Tb2 O1W 82.1(3) . . ?
O14 Tb2 C21 65.2(3) . 1_645 ?
O14 Tb2 C27 135.5(3) . 2_657 ?
O14 Tb2 C34 26.3(3) . . ?
O1W Tb2 C21 114.2(3) . 1_645 ?
O1W Tb2 C27 151.5(3) . 2_657 ?
O1W Tb2 C34 73.6(3) . . ?
O1W Tb2 O8 133.9(3) . 1_645 ?
O1W Tb2 O11 141.9(3) . 2_657 ?
O1W Tb2 O12 143.7(3) . 2_657 ?
O1W Tb2 O14 66.8(3) . . ?
O1 C1 C2 118.4(9) . . ?
O2 C1 C2 117.3(9) . . ?
O2 C1 O1 124.3(9) . . ?
C3 C2 C1 119.3(9) . . ?
C8 C2 C1 120.7(9) . . ?
C8 C2 C3 120.0(9) . . ?
C4 C3 C2 119.6(10) . . ?
C3 C4 C5 120.1(9) . . ?
C3 C4 C6 120.3(9) . . ?
C6 C4 C5 119.6(9) . . ?
C4 C5 Tb1 179.3(8) . 1_655 ?
O3 C5 Tb1 60.3(5) . 1_655 ?
O3 C5 C4 119.9(9) . . ?
O3 C5 O4 120.8(9) . . ?
O4 C5 Tb1 60.5(5) . 1_655 ?
O4 C5 C4 119.3(9) . . ?
C4 C6 C7 121.0(9) . . ?
C6 C7 C9 119.8(9) . . ?
C8 C7 C6 118.0(9) . . ?
C8 C7 C9 122.2(9) . . ?
C2 C8 C7 121.1(9) . . ?
C10 C9 C7 121.2(9) . . ?
C14 C9 C7 121.3(9) . . ?
C14 C9 C10 117.4(9) . . ?
C11 C10 C9 120.8(9) . . ?
C10 C11 C12 122.8(9) . . ?
C11 C12 C13 115.3(9) . . ?
C11 C12 C15 121.6(9) . . ?
C13 C12 C15 123.1(9) . . ?
C14 C13 C12 122.9(9) . . ?
C13 C14 C9 120.6(9) . . ?
C16 C15 C12 122.1(8) . . ?
C22 C15 C12 121.1(9) . . ?
C22 C15 C16 116.8(9) . . ?
C15 C16 C17 122.1(9) . . ?
C16 C17 C18 121.3(9) . . ?
C19 C17 C16 119.3(9) . . ?
C19 C17 C18 119.4(9) . . ?
O5 C18 C17 118.2(9) . . ?
O5 C18 O6 125.0(9) . . ?
O6 C18 C17 116.7(9) . . ?
C17 C19 C20 119.8(10) . . ?
C19 C20 C21 119.7(9) . . ?
C19 C20 C22 120.2(9) . . ?
C22 C20 C21 120.1(9) . . ?
C20 C21 Tb2 165.9(7) . 1_465 ?
O7 C21 Tb2 60.4(5) . 1_465 ?
O7 C21 C20 118.2(8) . . ?
O8 C21 Tb2 61.3(5) . 1_465 ?
O8 C21 C20 121.4(9) . . ?
O8 C21 O7 120.4(9) . . ?
C20 C22 C15 121.9(9) . . ?
C24 C23 Tb1 174.5(7) . . ?
O9 C23 Tb1 61.6(5) . . ?
O9 C23 C24 119.6(9) . . ?
O9 C23 O10 122.0(10) . . ?
O10 C23 Tb1 60.7(5) . . ?
O10 C23 C24 118.4(9) . . ?
C25 C24 C23 120.9(9) . . ?
C30 C24 C23 118.8(9) . . ?
C30 C24 C25 120.3(10) . . ?
C26 C25 C24 119.6(10) . . ?
C25 C26 C27 121.3(9) . . ?
C28 C26 C25 119.4(10) . . ?
C28 C26 C27 119.3(9) . . ?
C26 C27 Tb2 173.1(7) . 2_657 ?
O11 C27 Tb2 60.2(5) . 2_657 ?
O11 C27 C26 118.6(9) . . ?
O12 C27 Tb2 62.4(5) . 2_657 ?
O12 C27 C26 119.0(9) . . ?
O12 C27 O11 122.3(9) . . ?
C26 C28 C29 122.4(10) . . ?
C28 C29 C31 120.4(10) . . ?
C30 C29 C28 117.2(10) . . ?
C30 C29 C31 122.4(10) . . ?
C24 C30 C29 121.0(10) . . ?
C32 C31 C29 121.1(11) . . ?
C33 C31 C29 120.7(11) . . ?
C33 C31 C32 118.2(11) . . ?
C33 C32 C31 121.4(12) 2_667 . ?
C32 C33 C31 120.4(12) 2_667 . ?
C35 C34 Tb2 175.3(8) . . ?
O13 C34 Tb2 57.7(5) . . ?
O13 C34 C35 117.9(9) . . ?
O14 C34 Tb2 65.2(5) . . ?
O14 C34 C35 119.3(9) . . ?
O14 C34 O13 122.8(9) . . ?
C36 C35 C34 119.3(10) . . ?
C41 C35 C34 120.2(10) . . ?
C41 C35 C36 120.4(10) . . ?
C35 C36 C37 118.8(10) . . ?
C36 C37 C38 119.0(10) . . ?
C39 C37 C36 121.2(10) . . ?
C39 C37 C38 119.7(10) . . ?
C37 C38 Tb1 177.6(8) . 2_756 ?
O15 C38 Tb1 61.6(5) . 2_756 ?
O15 C38 C37 118.4(10) . . ?
O15 C38 O16 121.6(9) . . ?
O16 C38 Tb1 60.0(5) . 2_756 ?
O16 C38 C37 120.0(10) . . ?
C37 C39 C40 120.5(10) . . ?
C39 C40 C42 122.2(10) . . ?
C41 C40 C39 118.0(10) . . ?
C41 C40 C42 119.7(10) . . ?
C35 C41 C40 120.8(10) . . ?
C43 C42 C40 120.0(10) . . ?
C44 C42 C40 122.7(11) . . ?
C44 C42 C43 117.3(11) . . ?
C44 C43 C42 121.1(12) 2_746 . ?
C43 C44 C42 121.6(12) 2_746 . ?
C1 O1 Tb1 150.0(7) . . ?
C1 O2 Tb2 154.5(7) . . ?
C5 O3 Tb1 93.6(6) . 1_655 ?
C5 O4 Tb1 93.0(6) . 1_655 ?
C18 O5 Tb2 170.3(7) . 1_565 ?
C18 O6 Tb1 155.3(7) . 1_565 ?
C21 O7 Tb2 92.3(6) . 1_465 ?
C21 O8 Tb2 92.1(6) . 1_465 ?
C23 O9 Tb1 91.9(6) . . ?
C23 O10 Tb1 92.1(6) . . ?
C27 O11 Tb2 92.8(6) . 2_657 ?
C27 O12 Tb2 91.7(6) . 2_657 ?
C34 O13 Tb2 96.0(6) . . ?
C34 O14 Tb2 88.5(6) . . ?
C38 O15 Tb1 92.1(6) . 2_756 ?
C38 O16 Tb1 93.4(6) . 2_756 ?
O18 C48 N2 116.9(12) . . ?
C48 N2 C49 121.2(10) . . ?
C48 N2 C50 121.4(10) . . ?
C49 N2 C50 117.2(10) . . ?
O19 C51 N3 116.5(12) . . ?
C51 N3 C52 121.2(10) . . ?
C51 N3 C53 121.3(10) . . ?
C53 N3 C52 117.4(9) . . ?
O17 C45 N1 116.1(10) . . ?
C45 O17 Tb1 116.8(7) . . ?
C45 N1 C46 122.9(9) . . ?
C45 N1 C47 119.8(9) . . ?
C46 N1 C47 117.3(8) . . ?
C57 N5 C56 115.1(17) . . ?
C56' N5' C57' 111.3(16) . . ?
C55 N4 C54 110.3(14) . . ?

