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

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1573428'
_audit_update_record             
;
2018-05-09 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 425 140 ' '
2 0.001 0.237 0.644 14 1 ' '
3 -0.001 0.763 0.356 14 2 ' '
4 0.500 0.500 0.500 414 141 ' '
_platon_squeeze_details          
;
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H85 Eu2 N5 O23 S6'
_chemical_formula_weight         1680.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.743(3)
_cell_length_b                   14.342(3)
_cell_length_c                   19.671(4)
_cell_angle_alpha                83.758(4)
_cell_angle_beta                 74.388(3)
_cell_angle_gamma                80.079(4)
_cell_volume                     3670.5(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    195(2)
_cell_measurement_reflns_used    6062
_cell_measurement_theta_min      4.322
_cell_measurement_theta_max      53.000

_exptl_crystal_description       diamond-shaped
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.521
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    1.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6157
_exptl_absorpt_correction_T_max  0.6667
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      195(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 CCD'
_diffrn_measurement_method       'ω scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            39286
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_av_sigmaI/netI    0.1012
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.44
_diffrn_reflns_theta_max         26.00
_reflns_number_total             14240
_reflns_number_gt                9388
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SAINT v8.37A (Bruker, 2015)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        "'SAINT v8.37A (Bruker, 2015)"
_computing_structure_solution    'XT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'XP, Ver. 6.10, Bruker AXS Inc., 2000.'
_computing_publication_material  'SHELXTL-Bruker AXS Inc., 1998.'

_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)+(0.0580P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14240
_refine_ls_number_parameters     758
_refine_ls_number_restraints     157
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0440
_refine_ls_wR_factor_ref         0.1197
_refine_ls_wR_factor_gt          0.1084
_refine_ls_goodness_of_fit_ref   0.935
_refine_ls_restrained_S_all      0.978
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu -0.876115(14) 0.475977(14) 0.055519(9) 0.01379(5) Uani 1 1 d . . .
Eu2 Eu -0.640727(14) 1.022040(14) 0.461915(9) 0.01291(5) Uani 1 1 d . . .
S1 S -0.76216(8) 0.76695(8) 0.14102(5) 0.0227(3) Uani 1 1 d . . .
S4 S -1.43689(8) 0.23252(9) 0.27668(5) 0.0273(3) Uani 1 1 d . . .
S5 S -0.78014(8) 0.21870(9) -0.33851(5) 0.0292(3) Uani 1 1 d . . .
S6 S -0.71190(8) 0.89961(8) 0.23984(5) 0.0216(3) Uani 1 1 d . . .
S7 S -1.30021(8) 0.34502(8) 0.15204(5) 0.0265(3) Uani 1 1 d . . .
S8 S -0.90815(9) 0.31857(9) -0.20103(5) 0.0333(3) Uani 1 1 d . . .
N1 N -0.5391(3) 0.4052(3) -0.0719(3) 0.0560(15) Uani 1 1 d U . .
N2 N -0.8243(3) 1.3187(3) 0.4657(2) 0.0328(11) Uani 1 1 d . . .
N3 N -0.9297(4) 1.0123(4) 0.6474(3) 0.0762(18) Uani 1 1 d U . .
O1 O -1.0259(2) 0.4099(2) 0.11053(14) 0.0283(8) Uani 1 1 d . . .
O2 O -1.1557(2) 0.4497(2) 0.05998(13) 0.0248(8) Uani 1 1 d . . .
O3 O -1.3999(2) 0.0914(2) 0.45026(13) 0.0205(7) Uani 1 1 d . . .
O4 O -1.53143(19) 0.13378(19) 0.40054(13) 0.0183(7) Uani 1 1 d . . .
O5 O -0.8566(2) 0.35177(19) -0.02034(13) 0.0233(8) Uani 1 1 d . . .
O6 O -0.9881(2) 0.3984(2) -0.06858(14) 0.0254(8) Uani 1 1 d . . .
O7 O -0.5090(2) 0.0678(2) -0.39632(13) 0.0236(8) Uani 1 1 d . . .
O8 O -0.63879(19) 0.11607(19) -0.44709(13) 0.0190(7) Uani 1 1 d . . .
O9 O -0.8019(2) 0.6158(2) 0.07422(14) 0.0248(8) Uani 1 1 d . . .
O10 O -0.8643(2) 0.5241(2) 0.16737(14) 0.0298(8) Uani 1 1 d . . .
O11 O -0.6887(2) 0.99761(19) 0.35312(13) 0.0207(7) Uani 1 1 d . . .
O12 O -0.7060(2) 0.8831(2) 0.43831(14) 0.0259(8) Uani 1 1 d . . .
O13 O -0.6902(2) 0.4363(3) 0.01146(17) 0.0487(11) Uani 1 1 d . . .
O14 O -0.8071(2) 1.0202(2) 0.54476(16) 0.0297(9) Uani 1 1 d . . .
O15 O -0.7513(2) 1.1675(2) 0.44186(15) 0.0280(8) Uani 1 1 d . . .
C1 C -1.4427(3) 0.1376(3) 0.40505(19) 0.0203(11) Uani 1 1 d . . .
C2 C -1.3827(3) 0.1990(3) 0.3492(2) 0.0213(11) Uani 1 1 d . . .
C3 C -1.2926(3) 0.2317(3) 0.3409(2) 0.0187(10) Uani 1 1 d . . .
C4 C -1.2604(3) 0.2823(3) 0.27240(19) 0.0200(11) Uani 1 1 d . . .
C5 C -1.3342(3) 0.2877(3) 0.2347(2) 0.0283(12) Uani 1 1 d . . .
C6 C -1.1745(3) 0.3249(3) 0.2337(2) 0.0217(11) Uani 1 1 d . . .
C7 C -1.1851(3) 0.3610(3) 0.1678(2) 0.0203(11) Uani 1 1 d . . .
C8 C -1.2332(3) 0.2232(3) 0.3961(2) 0.0245(11) Uani 1 1 d . . .
H8A H -1.1724 0.2517 0.3771 0.037 Uiso 1 1 calc R . .
H8B H -1.2149 0.1574 0.4094 0.037 Uiso 1 1 calc R . .
H8C H -1.2746 0.2550 0.4369 0.037 Uiso 1 1 calc R . .
C9 C -1.0830(3) 0.3300(3) 0.2612(2) 0.0315(13) Uani 1 1 d . . .
H9A H -1.0346 0.3619 0.2258 0.047 Uiso 1 1 calc R . .
H9B H -1.0515 0.2670 0.2719 0.047 Uiso 1 1 calc R . .
H9C H -1.1047 0.3643 0.3033 0.047 Uiso 1 1 calc R . .
C10 C -1.1162(3) 0.4112(3) 0.1081(2) 0.0221(11) Uani 1 1 d . . .
C11 C -0.9026(3) 0.3536(3) -0.06909(19) 0.0218(11) Uani 1 1 d . . .
C12 C -0.8460(3) 0.2990(3) -0.13206(19) 0.0189(10) Uani 1 1 d . . .
C13 C -0.7545(3) 0.2421(3) -0.1474(2) 0.0217(11) Uani 1 1 d . . .
C14 C -0.7321(3) 0.2118(3) -0.21874(19) 0.0184(10) Uani 1 1 d . . .
C15 C -0.8075(3) 0.2489(3) -0.2518(2) 0.0236(11) Uani 1 1 d . . .
C16 C -0.6451(3) 0.1566(3) -0.2649(2) 0.0200(11) Uani 1 1 d . . .
C17 C -0.6620(3) 0.1564(3) -0.33071(19) 0.0173(10) Uani 1 1 d . . .
C18 C -0.6855(4) 0.2137(4) -0.0998(2) 0.0382(14) Uani 1 1 d . . .
H18A H -0.6257 0.1730 -0.1236 0.057 Uiso 1 1 calc R . .
H18B H -0.7204 0.1805 -0.0577 0.057 Uiso 1 1 calc R . .
H18C H -0.6657 0.2692 -0.0874 0.057 Uiso 1 1 calc R . .
C19 C -0.5533(3) 0.1080(3) -0.2434(2) 0.0325(13) Uani 1 1 d . . .
H19A H -0.5066 0.0764 -0.2826 0.049 Uiso 1 1 calc R . .
H19B H -0.5726 0.0623 -0.2048 0.049 Uiso 1 1 calc R . .
H19C H -0.5208 0.1538 -0.2289 0.049 Uiso 1 1 calc R . .
C20 C -0.5967(3) 0.1082(3) -0.39577(19) 0.0167(10) Uani 1 1 d . . .
C21 C -0.8272(3) 0.5966(3) 0.1406(2) 0.0237(11) Uani 1 1 d . . .
C22 C -0.8063(3) 0.6641(3) 0.1855(2) 0.0227(11) Uani 1 1 d . . .
C23 C -0.8124(3) 0.6570(3) 0.2560(2) 0.0296(12) Uani 1 1 d . . .
C24 C -0.7798(3) 0.7390(3) 0.2761(2) 0.0247(11) Uani 1 1 d . . .
C25 C -0.7510(3) 0.8034(3) 0.21855(19) 0.0187(10) Uani 1 1 d . . .
C26 C -0.7685(3) 0.7711(3) 0.3408(2) 0.0245(11) Uani 1 1 d . . .
C27 C -0.7315(3) 0.8544(3) 0.32817(19) 0.0180(10) Uani 1 1 d . . .
C28 C -0.8452(4) 0.5757(3) 0.3077(2) 0.0435(15) Uani 1 1 d . . .
H28A H -0.8425 0.5884 0.3541 0.065 Uiso 1 1 calc R . .
H28B H -0.8001 0.5183 0.2934 0.065 Uiso 1 1 calc R . .
H28C H -0.9138 0.5687 0.3087 0.065 Uiso 1 1 calc R . .
C29 C -0.7971(4) 0.7176(4) 0.4117(2) 0.0369(14) Uani 1 1 d . . .
H29A H -0.7833 0.7511 0.4470 0.055 Uiso 1 1 calc R . .
H29B H -0.7576 0.6554 0.4098 0.055 Uiso 1 1 calc R . .
H29C H -0.8685 0.7123 0.4237 0.055 Uiso 1 1 calc R . .
C30 C -0.7088(3) 0.9150(3) 0.3762(2) 0.0185(10) Uani 1 1 d . . .
C31 C -0.4323(7) 0.4945(7) -0.1752(5) 0.155(4) Uani 1 1 d U . .
H31A H -0.3973 0.4951 -0.2246 0.233 Uiso 1 1 calc R . .
H31B H -0.3845 0.4966 -0.1479 0.233 Uiso 1 1 calc R . .
H31C H -0.4847 0.5486 -0.1669 0.233 Uiso 1 1 calc R . .
C32 C -0.4806(5) 0.4036(5) -0.1534(4) 0.090(2) Uani 1 1 d U . .
H32A H -0.4280 0.3485 -0.1612 0.109 Uiso 1 1 calc R . .
H32B H -0.5280 0.4003 -0.1814 0.109 Uiso 1 1 calc R . .
C33 C -0.4912(5) 0.2881(5) 0.0013(4) 0.093(3) Uani 1 1 d . . .
H33A H -0.4502 0.2673 0.0342 0.139 Uiso 1 1 calc R . .
H33B H -0.4711 0.2466 -0.0368 0.139 Uiso 1 1 calc R . .
H33C H -0.5619 0.2870 0.0250 0.139 Uiso 1 1 calc R . .
C34 C -0.4775(5) 0.3781(6) -0.0249(4) 0.104(3) Uani 1 1 d . . .
H34A H -0.4064 0.3802 -0.0492 0.124 Uiso 1 1 calc R . .
H34B H -0.4971 0.4207 0.0132 0.124 Uiso 1 1 calc R . .
C35 C -0.6400(4) 0.4363(4) -0.0483(4) 0.058(2) Uani 1 1 d . . .
H35A H -0.6743 0.4606 -0.0827 0.070 Uiso 1 1 calc R . .
C36 C -0.9808(11) 1.0532(10) 0.7619(7) 0.255(5) Uani 1 1 d DU . .
H36A H -0.9900 1.0353 0.8115 0.382 Uiso 1 1 calc R . .
H36B H -1.0444 1.0847 0.7536 0.382 Uiso 1 1 calc R . .
H36C H -0.9306 1.0953 0.7472 0.382 Uiso 1 1 calc R . .
C37 C -0.9486(8) 0.9745(7) 0.7246(5) 0.151(4) Uani 1 1 d DU . .
H37A H -1.0004 0.9331 0.7362 0.181 Uiso 1 1 calc R . .
H37B H -0.8863 0.9396 0.7344 0.181 Uiso 1 1 calc R . .
C38 C -1.0330(7) 0.9425(6) 0.5901(5) 0.136(4) Uani 1 1 d DU . .
H38A H -1.0891 0.9594 0.5687 0.204 Uiso 1 1 calc R . .
H38B H -1.0504 0.8974 0.6296 0.204 Uiso 1 1 calc R . .
H38C H -0.9737 0.9149 0.5560 0.204 Uiso 1 1 calc R . .
C39 C -1.0105(5) 1.0291(5) 0.6153(5) 0.097(3) Uani 1 1 d DU . .
H39A H -0.9949 1.0748 0.5752 0.116 Uiso 1 1 calc R . .
H39B H -1.0714 1.0573 0.6487 0.116 Uiso 1 1 calc R . .
C40 C -0.8312(4) 1.0069(3) 0.6091(3) 0.0457(16) Uani 1 1 d U . .
H40A H -0.7798 0.9925 0.6327 0.055 Uiso 1 1 calc R . .
C41 C -0.9514(5) 1.3095(6) 0.4054(3) 0.119(3) Uani 1 1 d U . .
H41A H -1.0191 1.2948 0.4121 0.178 Uiso 1 1 calc R . .
H41B H -0.9036 1.2677 0.3729 0.178 Uiso 1 1 calc RD . .
H41C H -0.9491 1.3740 0.3867 0.178 Uiso 1 1 calc R . .
C42 C -0.9245(4) 1.2972(4) 0.4741(4) 0.065(2) Uani 1 1 d U . .
H42A H -0.9735 1.3386 0.5072 0.077 Uiso 1 1 calc R . .
H42B H -0.9277 1.2322 0.4934 0.077 Uiso 1 1 calc R . .
C43 C -0.8578(6) 1.4507(5) 0.5450(3) 0.097(3) Uani 1 1 d . . .
H43A H -0.8462 1.5148 0.5452 0.146 Uiso 1 1 calc R . .
H43B H -0.8273 1.4112 0.5787 0.146 Uiso 1 1 calc R . .
H43C H -0.9299 1.4486 0.5575 0.146 Uiso 1 1 calc R . .
C44 C -0.8122(4) 1.4166(4) 0.4749(3) 0.0582(19) Uani 1 1 d . . .
H44A H -0.7397 1.4207 0.4628 0.070 Uiso 1 1 calc R . .
H44B H -0.8417 1.4591 0.4414 0.070 Uiso 1 1 calc R . .
C45 C -0.7450(4) 1.2497(3) 0.4530(2) 0.0341(14) Uani 1 1 d . . .
H45A H -0.6812 1.2637 0.4524 0.041 Uiso 1 1 calc R . .
O16 O -0.8236(3) 0.3349(2) 0.12140(15) 0.0511(11) Uani 1 1 d D . .
C5E C -0.7701(7) 0.3018(6) 0.1600(4) 0.034(3) Uani 0.449(3) 1 d PDU A 1
H5E H -0.7648 0.3374 0.1953 0.041 Uiso 0.449(3) 1 calc PR A 1
N1E N -0.7147(6) 0.2082(6) 0.1520(5) 0.047(3) Uani 0.449(3) 1 d PDU A 1
C1E C -0.7773(10) 0.0995(9) 0.1121(6) 0.063(4) Uani 0.449(3) 1 d PDU A 1
H1ED H -0.8207 0.0549 0.1098 0.094 Uiso 0.449(3) 1 calc PR A 1
H1EE H -0.7090 0.0672 0.1085 0.094 Uiso 0.449(3) 1 calc PR A 1
H1EF H -0.7769 0.1472 0.0739 0.094 Uiso 0.449(3) 1 calc PR A 1
C2E C -0.8169(7) 0.1458(6) 0.1818(5) 0.034(3) Uani 0.449(3) 1 d PDU A 1
H2E1 H -0.8139 0.1028 0.2230 0.041 Uiso 0.449(3) 1 calc PR A 1
H2E2 H -0.8834 0.1847 0.1876 0.041 Uiso 0.449(3) 1 calc PR A 1
C3E C -0.7049(9) 0.2878(10) 0.2596(5) 0.123(7) Uani 0.449(3) 1 d PDU A 1
H3EA H -0.6891 0.2837 0.3046 0.185 Uiso 0.449(3) 1 calc PR A 1
H3EB H -0.7759 0.3125 0.2650 0.185 Uiso 0.449(3) 1 calc PR A 1
H3EC H -0.6639 0.3293 0.2270 0.185 Uiso 0.449(3) 1 calc PR A 1
C4E C -0.6825(8) 0.1903(8) 0.2316(5) 0.050(3) Uani 0.449(3) 1 d PDU A 1
H4E1 H -0.7233 0.1472 0.2637 0.060 Uiso 0.449(3) 1 calc PR A 1
H4E2 H -0.6108 0.1644 0.2249 0.060 Uiso 0.449(3) 1 calc PR A 1
C5E' C -0.7758(8) 0.2547(7) 0.1196(5) 0.064(4) Uani 0.551(3) 1 d PDU A 2
H5E' H -0.7528 0.2211 0.0790 0.077 Uiso 0.551(3) 1 calc PR A 2
N1E' N -0.7583(6) 0.2164(6) 0.1896(4) 0.055(3) Uani 0.551(3) 1 d PDU A 2
C1E' C -0.5878(8) 0.1338(8) 0.1847(6) 0.074(3) Uani 0.551(3) 1 d PDU A 2
H1EA H -0.5172 0.1352 0.1820 0.112 Uiso 0.551(3) 1 calc PR A 2
H1EB H -0.5925 0.1033 0.1448 0.112 Uiso 0.551(3) 1 calc PR A 2
H1EC H -0.6177 0.0991 0.2276 0.112 Uiso 0.551(3) 1 calc PR A 2
C2E' C -0.6536(9) 0.2508(10) 0.1840(8) 0.105(4) Uani 0.551(3) 1 d PDU A 2
H2E3 H -0.6542 0.2842 0.2245 0.126 Uiso 0.551(3) 1 calc PR A 2
H2E4 H -0.6296 0.2881 0.1404 0.126 Uiso 0.551(3) 1 calc PR A 2
C3E' C -0.5847(14) 0.0582(13) 0.0916(10) 0.176(6) Uani 0.551(3) 1 d PDU A 2
H3E4 H -0.5949 -0.0055 0.0880 0.264 Uiso 0.551(3) 1 calc PR A 2
H3E5 H -0.5249 0.0566 0.1083 0.264 Uiso 0.551(3) 1 calc PR A 2
H3E6 H -0.5758 0.0918 0.0459 0.264 Uiso 0.551(3) 1 calc PR A 2
C4E' C -0.6814(14) 0.1105(12) 0.1454(10) 0.165(6) Uani 0.551(3) 1 d PDU A 2
H4E3 H -0.6779 0.0690 0.1873 0.198 Uiso 0.551(3) 1 calc PR A 2
H4E4 H -0.7342 0.0899 0.1289 0.198 Uiso 0.551(3) 1 calc PR A 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
Eu1 O6 2.340(3) 2_365 ?
Eu1 O1 2.357(3) . ?
Eu1 O2 2.364(3) 2_365 ?
Eu1 O5 2.381(3) . ?
Eu1 O16 2.392(3) . ?
Eu1 O10 2.430(3) . ?
Eu1 O13 2.453(3) . ?
Eu1 O9 2.503(3) . ?
Eu1 C21 2.807(5) . ?
Eu1 Eu1 4.4393(8) 2_365 ?
Eu2 O3 2.353(3) 2_366 ?
Eu2 O7 2.362(2) 2_465 ?
Eu2 O8 2.364(3) 1_566 ?
Eu2 O4 2.391(3) 1_665 ?
Eu2 O15 2.422(3) . ?
Eu2 O14 2.427(3) . ?
Eu2 O12 2.456(3) . ?
Eu2 O11 2.478(3) . ?
Eu2 C30 2.826(4) . ?
Eu2 Eu2 4.4359(9) 2_476 ?
S1 C25 1.717(4) . ?
S1 C22 1.747(4) . ?
S4 C5 1.708(5) . ?
S4 C2 1.766(4) . ?
S5 C15 1.731(4) . ?
S5 C17 1.750(4) . ?
S6 C25 1.694(5) . ?
S6 C27 1.754(4) . ?
S7 C5 1.724(4) . ?
S7 C7 1.748(5) . ?
S8 C15 1.705(4) . ?
S8 C12 1.763(4) . ?
N1 C35 1.350(6) . ?
N1 C34 1.397(9) . ?
N1 C32 1.588(8) . ?
N2 C45 1.328(5) . ?
N2 C42 1.427(7) . ?
N2 C44 1.478(7) . ?
N3 C40 1.354(6) . ?
N3 C39 1.394(10) . ?
N3 C37 1.525(11) . ?
O1 C10 1.252(5) . ?
O2 C10 1.247(5) . ?
O2 Eu1 2.364(3) 2_365 ?
O3 C1 1.263(5) . ?
O3 Eu2 2.353(3) 2_366 ?
O4 C1 1.257(5) . ?
O4 Eu2 2.391(3) 1_445 ?
O5 C11 1.278(5) . ?
O6 C11 1.237(5) . ?
O6 Eu1 2.340(3) 2_365 ?
O7 C20 1.241(5) . ?
O7 Eu2 2.362(2) 2_465 ?
O8 C20 1.279(5) . ?
O8 Eu2 2.364(3) 1_544 ?
O9 C21 1.269(5) . ?
O10 C21 1.241(5) . ?
O11 C30 1.271(5) . ?
O12 C30 1.266(5) . ?
O13 C35 1.193(7) . ?
O14 C40 1.221(6) . ?
O15 C45 1.245(6) . ?
C1 C2 1.489(5) . ?
C2 C3 1.361(6) . ?
C3 C4 1.455(5) . ?
C3 C8 1.507(6) . ?
C4 C5 1.396(6) . ?
C4 C6 1.418(6) . ?
C6 C7 1.378(6) . ?
C6 C9 1.512(6) . ?
C7 C10 1.499(5) . ?
C11 C12 1.495(5) . ?
C12 C13 1.354(5) . ?
C13 C14 1.452(5) . ?
C13 C18 1.484(6) . ?
C14 C15 1.370(6) . ?
C14 C16 1.459(5) . ?
C16 C17 1.375(6) . ?
C16 C19 1.475(6) . ?
C17 C20 1.510(5) . ?
C21 C22 1.489(6) . ?
C22 C23 1.360(6) . ?
C23 C24 1.455(7) . ?
C23 C28 1.508(6) . ?
C24 C25 1.397(6) . ?
C24 C26 1.455(6) . ?
C26 C27 1.352(6) . ?
C26 C29 1.504(6) . ?
C27 C30 1.474(6) . ?
C31 C32 1.532(12) . ?
C33 C34 1.362(11) . ?
C36 C37 1.357(15) . ?
C38 C39 1.494(12) . ?
C41 C42 1.479(9) . ?
C43 C44 1.452(8) . ?
O16 C5E 1.202(9) . ?
O16 C5E' 1.222(9) . ?
C5E N1E 1.427(10) . ?
N1E C4E 1.721(14) . ?
N1E C2E 1.731(13) . ?
C1E C2E 1.511(14) . ?
C3E C4E 1.511(18) . ?
C5E' N1E' 1.492(11) . ?
N1E' C2E' 1.572(15) . ?
N1E' C4E' 1.849(17) . ?
C1E' C2E' 1.765(16) . ?
C3E' C4E' 1.59(2) . ?

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
O6 Eu1 O1 73.37(10) 2_365 . ?
O6 Eu1 O2 78.85(9) 2_365 2_365 ?
O1 Eu1 O2 123.46(10) . 2_365 ?
O6 Eu1 O5 122.69(10) 2_365 . ?
O1 Eu1 O5 80.17(10) . . ?
O2 Eu1 O5 75.07(10) 2_365 . ?
O6 Eu1 O16 138.41(10) 2_365 . ?
O1 Eu1 O16 74.03(12) . . ?
O2 Eu1 O16 141.79(10) 2_365 . ?
O5 Eu1 O16 75.48(10) . . ?
O6 Eu1 O10 83.03(10) 2_365 . ?
O1 Eu1 O10 91.96(10) . . ?
O2 Eu1 O10 132.29(10) 2_365 . ?
O5 Eu1 O10 148.47(10) . . ?
O16 Eu1 O10 73.00(11) . . ?
O6 Eu1 O13 143.46(11) 2_365 . ?
O1 Eu1 O13 143.18(11) . . ?
O2 Eu1 O13 77.22(11) 2_365 . ?
O5 Eu1 O13 76.63(11) . . ?
O16 Eu1 O13 72.71(12) . . ?
O10 Eu1 O13 93.10(11) . . ?
O6 Eu1 O9 75.26(10) 2_365 . ?
O1 Eu1 O9 135.21(9) . . ?
O2 Eu1 O9 79.74(10) 2_365 . ?
O5 Eu1 O9 144.45(9) . . ?
O16 Eu1 O9 112.81(12) . . ?
O10 Eu1 O9 52.96(9) . . ?
O13 Eu1 O9 73.61(11) . . ?
O6 Eu1 C21 76.57(11) 2_365 . ?
O1 Eu1 C21 113.48(11) . . ?
O2 Eu1 C21 106.24(11) 2_365 . ?
O5 Eu1 C21 159.95(11) . . ?
O16 Eu1 C21 93.67(12) . . ?
O10 Eu1 C21 26.15(11) . . ?
O13 Eu1 C21 84.10(12) . . ?
O9 Eu1 C21 26.88(10) . . ?
O6 Eu1 Eu1 53.30(8) 2_365 2_365 ?
O1 Eu1 Eu1 62.51(7) . 2_365 ?
O2 Eu1 Eu1 61.33(8) 2_365 2_365 ?
O5 Eu1 Eu1 69.40(7) . 2_365 ?
O16 Eu1 Eu1 127.37(10) . 2_365 ?
O10 Eu1 Eu1 133.17(7) . 2_365 ?
O13 Eu1 Eu1 131.38(8) . 2_365 ?
O9 Eu1 Eu1 118.69(7) . 2_365 ?
C21 Eu1 Eu1 129.35(8) . 2_365 ?
O3 Eu2 O7 78.95(9) 2_366 2_465 ?
O3 Eu2 O8 76.96(10) 2_366 1_566 ?
O7 Eu2 O8 122.24(10) 2_465 1_566 ?
O3 Eu2 O4 123.30(10) 2_366 1_665 ?
O7 Eu2 O4 73.84(9) 2_465 1_665 ?
O8 Eu2 O4 77.25(9) 1_566 1_665 ?
O3 Eu2 O15 143.82(9) 2_366 . ?
O7 Eu2 O15 136.61(9) 2_465 . ?
O8 Eu2 O15 76.50(10) 1_566 . ?
O4 Eu2 O15 73.44(9) 1_665 . ?
O3 Eu2 O14 78.81(9) 2_366 . ?
O7 Eu2 O14 146.91(10) 2_465 . ?
O8 Eu2 O14 75.54(10) 1_566 . ?
O4 Eu2 O14 139.23(9) 1_665 . ?
O15 Eu2 O14 71.07(10) . . ?
O3 Eu2 O12 77.84(10) 2_366 . ?
O7 Eu2 O12 77.94(10) 2_465 . ?
O8 Eu2 O12 143.25(9) 1_566 . ?
O4 Eu2 O12 139.42(9) 1_665 . ?
O15 Eu2 O12 111.14(10) . . ?
O14 Eu2 O12 73.65(10) . . ?
O3 Eu2 O11 128.89(10) 2_366 . ?
O7 Eu2 O11 77.46(9) 2_465 . ?
O8 Eu2 O11 152.41(9) 1_566 . ?
O4 Eu2 O11 92.12(9) 1_665 . ?
O15 Eu2 O11 76.07(10) . . ?
O14 Eu2 O11 98.19(10) . . ?
O12 Eu2 O11 53.21(9) . . ?
O3 Eu2 C30 103.07(11) 2_366 . ?
O7 Eu2 C30 74.92(10) 2_465 . ?
O8 Eu2 C30 161.89(9) 1_566 . ?
O4 Eu2 C30 115.94(10) 1_665 . ?
O15 Eu2 C30 94.85(11) . . ?
O14 Eu2 C30 86.65(11) . . ?
O12 Eu2 C30 26.56(10) . . ?
O11 Eu2 C30 26.70(10) . . ?
O3 Eu2 Eu2 53.06(7) 2_366 2_476 ?
O7 Eu2 Eu2 60.73(7) 2_465 2_476 ?
O8 Eu2 Eu2 62.76(6) 1_566 2_476 ?
O4 Eu2 Eu2 70.24(7) 1_665 2_476 ?
O15 Eu2 Eu2 129.86(8) . 2_476 ?
O14 Eu2 Eu2 120.70(8) . 2_476 ?
O12 Eu2 Eu2 118.96(7) . 2_476 ?
O11 Eu2 Eu2 137.48(6) . 2_476 ?
C30 Eu2 Eu2 131.85(8) . 2_476 ?
C25 S1 C22 90.6(2) . . ?
C5 S4 C2 89.6(2) . . ?
C15 S5 C17 89.73(19) . . ?
C25 S6 C27 90.34(19) . . ?
C5 S7 C7 90.0(2) . . ?
C15 S8 C12 89.02(19) . . ?
C35 N1 C34 121.0(5) . . ?
C35 N1 C32 123.5(5) . . ?
C34 N1 C32 115.3(5) . . ?
C45 N2 C42 119.3(4) . . ?
C45 N2 C44 121.8(4) . . ?
C42 N2 C44 118.8(4) . . ?
C40 N3 C39 121.7(6) . . ?
C40 N3 C37 117.1(6) . . ?
C39 N3 C37 119.4(6) . . ?
C10 O1 Eu1 142.9(3) . . ?
C10 O2 Eu1 145.1(3) . 2_365 ?
C1 O3 Eu2 162.9(3) . 2_366 ?
C1 O4 Eu2 127.1(2) . 1_445 ?
C11 O5 Eu1 125.7(2) . . ?
C11 O6 Eu1 159.8(3) . 2_365 ?
C20 O7 Eu2 145.8(3) . 2_465 ?
C20 O8 Eu2 137.2(2) . 1_544 ?
C21 O9 Eu1 90.1(3) . . ?
C21 O10 Eu1 94.2(3) . . ?
C30 O11 Eu2 92.1(2) . . ?
C30 O12 Eu2 93.2(3) . . ?
C35 O13 Eu1 128.5(4) . . ?
C40 O14 Eu2 130.9(3) . . ?
C45 O15 Eu2 128.3(3) . . ?
O4 C1 O3 125.9(4) . . ?
O4 C1 C2 115.7(3) . . ?
O3 C1 C2 118.4(4) . . ?
C3 C2 C1 133.4(4) . . ?
C3 C2 S4 113.2(3) . . ?
C1 C2 S4 113.3(3) . . ?
C2 C3 C4 112.2(4) . . ?
C2 C3 C8 125.8(3) . . ?
C4 C3 C8 122.0(4) . . ?
C5 C4 C6 112.6(3) . . ?
C5 C4 C3 110.0(4) . . ?
C6 C4 C3 137.4(4) . . ?
C4 C5 S4 114.9(3) . . ?
C4 C5 S7 112.7(3) . . ?
S4 C5 S7 132.3(3) . . ?
C7 C6 C4 111.3(4) . . ?
C7 C6 C9 124.3(4) . . ?
C4 C6 C9 124.3(4) . . ?
C6 C7 C10 131.6(4) . . ?
C6 C7 S7 113.4(3) . . ?
C10 C7 S7 115.0(3) . . ?
O2 C10 O1 126.4(4) . . ?
O2 C10 C7 115.5(4) . . ?
O1 C10 C7 118.1(4) . . ?
O6 C11 O5 125.1(4) . . ?
O6 C11 C12 118.4(4) . . ?
O5 C11 C12 116.5(4) . . ?
C13 C12 C11 132.4(4) . . ?
C13 C12 S8 114.6(3) . . ?
C11 C12 S8 113.0(3) . . ?
C12 C13 C14 109.8(4) . . ?
C12 C13 C18 126.4(4) . . ?
C14 C13 C18 123.8(3) . . ?
C15 C14 C13 112.3(3) . . ?
C15 C14 C16 112.7(3) . . ?
C13 C14 C16 134.8(4) . . ?
C14 C15 S8 114.3(3) . . ?
C14 C15 S5 113.4(3) . . ?
S8 C15 S5 132.3(3) . . ?
C17 C16 C14 109.9(4) . . ?
C17 C16 C19 125.6(3) . . ?
C14 C16 C19 124.5(4) . . ?
C16 C17 C20 130.2(3) . . ?
C16 C17 S5 114.2(3) . . ?
C20 C17 S5 115.5(3) . . ?
O7 C20 O8 126.0(3) . . ?
O7 C20 C17 119.6(4) . . ?
O8 C20 C17 114.3(3) . . ?
O10 C21 O9 122.5(4) . . ?
O10 C21 C22 120.9(4) . . ?
O9 C21 C22 116.6(4) . . ?
O10 C21 Eu1 59.7(2) . . ?
O9 C21 Eu1 63.0(2) . . ?
C22 C21 Eu1 176.9(3) . . ?
C23 C22 C21 130.2(4) . . ?
C23 C22 S1 114.0(4) . . ?
C21 C22 S1 115.7(3) . . ?
C22 C23 C24 110.7(4) . . ?
C22 C23 C28 126.4(4) . . ?
C24 C23 C28 123.0(4) . . ?
C25 C24 C23 112.2(4) . . ?
C25 C24 C26 111.3(4) . . ?
C23 C24 C26 136.5(4) . . ?
C24 C25 S6 113.6(3) . . ?
C24 C25 S1 112.5(3) . . ?
S6 C25 S1 133.9(2) . . ?
C27 C26 C24 110.9(4) . . ?
C27 C26 C29 125.9(4) . . ?
C24 C26 C29 123.2(4) . . ?
C26 C27 C30 131.1(4) . . ?
C26 C27 S6 113.8(3) . . ?
C30 C27 S6 115.0(3) . . ?
O12 C30 O11 121.2(4) . . ?
O12 C30 C27 119.9(4) . . ?
O11 C30 C27 118.8(3) . . ?
O12 C30 Eu2 60.2(2) . . ?
O11 C30 Eu2 61.2(2) . . ?
C27 C30 Eu2 173.2(2) . . ?
C31 C32 N1 108.4(7) . . ?
C33 C34 N1 107.2(7) . . ?
O13 C35 N1 127.6(6) . . ?
C36 C37 N3 104.6(9) . . ?
N3 C39 C38 114.2(6) . . ?
O14 C40 N3 122.8(5) . . ?
N2 C42 C41 110.6(5) . . ?
C43 C44 N2 116.1(5) . . ?
O15 C45 N2 123.8(5) . . ?
C5E O16 C5E' 55.3(7) . . ?
C5E O16 Eu1 144.1(5) . . ?
C5E' O16 Eu1 147.0(5) . . ?
O16 C5E N1E 120.3(8) . . ?
C5E N1E C4E 98.8(7) . . ?
C5E N1E C2E 98.3(7) . . ?
C4E N1E C2E 93.3(7) . . ?
C1E C2E N1E 85.5(8) . . ?
C3E C4E N1E 104.4(8) . . ?
O16 C5E' N1E' 112.7(8) . . ?
C5E' N1E' C2E' 100.2(8) . . ?
C5E' N1E' C4E' 87.6(8) . . ?
C2E' N1E' C4E' 86.4(9) . . ?
N1E' C2E' C1E' 92.7(9) . . ?
C3E' C4E' N1E' 152.9(15) . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.509
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.161

# start Validation Reply Form
_vrf_CHEMW03_1                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The program Platon/Squeeze was employed 
to model the disordered solvents in the structural channels 
in this MOF.  Hence, the reported and calculated structures 
differ due to the DEF and water solvents.
;

#===============================END 
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1573429'
_audit_update_record             
;
2018-04-05 deposited with the CCDC.
2018-05-17 downloaded from the CCDC.
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 403 58 ' '
2 0.006 0.241 0.638 8 1 ' '
3 -0.007 0.759 0.362 8 1 ' '
4 0.055 0.486 0.687 6 0 ' '
5 0.501 0.500 0.499 432 64 ' '
6 0.958 0.512 0.311 6 0 ' '
_platon_squeeze_details          
;
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C55 H85 N5 O23 S6 Tb2'
_chemical_formula_weight         1694.53

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   13.771(3)
_cell_length_b                   14.495(3)
_cell_length_c                   19.740(4)
_cell_angle_alpha                84.67(3)
_cell_angle_beta                 73.52(3)
_cell_angle_gamma                81.47(3)
_cell_volume                     3731.2(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4066
_cell_measurement_theta_min      3.09
_cell_measurement_theta_max      26.00

_exptl_crystal_description       diamond-shaped
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_absorpt_coefficient_mu    2.101
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.5713
_exptl_absorpt_correction_T_max  0.6216
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku R-AXIS SPIDER'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31298
_diffrn_reflns_av_R_equivalents  0.0332
_diffrn_reflns_av_sigmaI/netI    0.0456
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         26.00
_reflns_number_total             14235
_reflns_number_gt                11303
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC, 2002)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_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)+(0.0543P)²+0.9429P] 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         14235
_refine_ls_number_parameters     781
_refine_ls_number_restraints     178
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0955
_refine_ls_wR_factor_gt          0.0872
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.361757(14) 0.017134(12) 0.462040(9) 0.02404(6) Uani 1 1 d . . .
Tb2 Tb 0.123004(14) -0.521689(12) 1.053699(9) 0.02436(6) Uani 1 1 d . . .
S1 S 0.23896(11) -0.23595(9) 0.14134(6) 0.0439(3) Uani 1 1 d . . .
S2 S 0.29130(10) -0.10386(8) 0.23988(6) 0.0429(3) Uani 1 1 d . . .
S3 S 0.43312(10) -0.22531(9) 0.72206(7) 0.0468(3) Uani 1 1 d . . .
S4 S 0.29892(10) -0.34044(9) 0.84688(6) 0.0452(3) Uani 1 1 d . . .
S5 S 0.09423(10) -0.67779(10) 0.79463(7) 0.0535(4) Uani 1 1 d . B .
S6 S 0.22300(10) -0.78070(10) 0.65848(7) 0.0503(3) Uani 1 1 d . B .
O1 O 0.3176(3) -0.0069(2) 0.35335(17) 0.0432(8) Uani 1 1 d . . .
O2 O 0.2951(3) -0.1189(2) 0.43784(17) 0.0479(9) Uani 1 1 d . . .
O3 O 0.1967(3) -0.3851(2) 0.07413(17) 0.0493(9) Uani 1 1 d . . .
O4 O 0.1315(3) -0.4754(2) 0.16701(17) 0.0500(9) Uani 1 1 d . . .
O5 O 0.3960(2) -0.0923(2) 0.54967(16) 0.0392(7) Uani 1 1 d . . .
O6 O 0.5257(2) -0.1243(2) 0.59807(16) 0.0391(7) Uani 1 1 d . . .
O7 O 0.0250(3) -0.4108(2) 0.89132(16) 0.0448(8) Uani 1 1 d . . .
O8 O 0.1542(2) -0.4447(2) 0.94151(15) 0.0388(7) Uani 1 1 d . B .
O9 O 0.1406(3) -0.6405(2) 0.97545(16) 0.0413(8) Uani 1 1 d . B .
O10 O 0.0107(3) -0.5989(2) 0.92821(17) 0.0439(8) Uani 1 1 d . . .
O11 O 0.4907(2) -0.9287(2) 0.60294(16) 0.0418(8) Uani 1 1 d . . .
O12 O 0.3629(2) -0.8895(2) 0.55256(16) 0.0404(8) Uani 1 1 d . . .
C1 C 0.2949(4) -0.0876(3) 0.3761(3) 0.0389(11) Uani 1 1 d . . .
C2 C 0.2689(3) -0.1467(3) 0.3275(2) 0.0368(10) Uani 1 1 d . . .
C3 C 0.2296(4) -0.2294(3) 0.3407(2) 0.0378(11) Uani 1 1 d . . .
C4 C 0.2171(4) -0.2617(3) 0.2767(2) 0.0397(11) Uani 1 1 d . . .
C5 C 0.2491(4) -0.2010(3) 0.2194(2) 0.0391(11) Uani 1 1 d . . .
C6 C 0.1827(4) -0.3414(3) 0.2563(2) 0.0418(11) Uani 1 1 d . . .
C7 C 0.1914(4) -0.3367(3) 0.1855(2) 0.0381(11) Uani 1 1 d . . .
C8 C 0.2004(5) -0.2807(4) 0.4116(3) 0.0635(16) Uani 1 1 d . . .
H8A H 0.2154 -0.2470 0.4462 0.095 Uiso 1 1 calc R . .
H8B H 0.2384 -0.3420 0.4092 0.095 Uiso 1 1 calc R . .
H8C H 0.1287 -0.2859 0.4247 0.095 Uiso 1 1 calc R . .
C9 C 0.1462(6) -0.4206(4) 0.3060(3) 0.078(2) Uani 1 1 d . . .
H9A H 0.1274 -0.4655 0.2808 0.117 Uiso 1 1 calc R . .
H9B H 0.0880 -0.3977 0.3430 0.117 Uiso 1 1 calc R . .
H9C H 0.1998 -0.4496 0.3261 0.117 Uiso 1 1 calc R . .
C10 C 0.1713(4) -0.4040(3) 0.1400(3) 0.0399(11) Uani 1 1 d . . .
C11 C 0.4378(3) -0.1334(3) 0.5941(2) 0.0317(10) Uani 1 1 d . . .
C12 C 0.3794(3) -0.1954(3) 0.6514(2) 0.0332(10) Uani 1 1 d . . .
C13 C 0.2894(4) -0.2303(3) 0.6603(2) 0.0358(10) Uani 1 1 d . . .
C14 C 0.2588(3) -0.2800(3) 0.7281(2) 0.0338(10) Uani 1 1 d . . .
C15 C 0.3308(4) -0.2822(3) 0.7655(2) 0.0410(11) Uani 1 1 d . . .
C16 C 0.1728(3) -0.3251(3) 0.7686(2) 0.0346(10) Uani 1 1 d . . .
C17 C 0.1835(3) -0.3592(3) 0.8327(2) 0.0339(10) Uani 1 1 d . B .
C18 C 0.2311(4) -0.2232(3) 0.6055(2) 0.0476(13) Uani 1 1 d . . .
H18A H 0.2650 -0.1876 0.5645 0.071 Uiso 1 1 calc R . .
H18B H 0.1631 -0.1928 0.6247 0.071 Uiso 1 1 calc R . .
H18C H 0.2280 -0.2847 0.5926 0.071 Uiso 1 1 calc R . .
C19 C 0.0811(4) -0.3310(4) 0.7430(3) 0.0578(15) Uani 1 1 d . . .
H19A H 0.0331 -0.3638 0.7785 0.087 Uiso 1 1 calc R . .
H19B H 0.1020 -0.3640 0.7002 0.087 Uiso 1 1 calc R . .
H19C H 0.0497 -0.2692 0.7340 0.087 Uiso 1 1 calc R . .
C20 C 0.1153(4) -0.4089(3) 0.8931(2) 0.0324(10) Uani 1 1 d . . .
C21 C 0.0971(4) -0.6412(3) 0.9278(2) 0.0334(10) Uani 1 1 d . . .
C22 C 0.1522(3) -0.6963(3) 0.8640(2) 0.0340(10) Uani 1 1 d . B .
C23 C 0.2411(4) -0.7547(3) 0.8501(2) 0.0362(10) Uani 1 1 d . . .
C24 C 0.2666(3) -0.7861(3) 0.7788(2) 0.0349(10) Uani 1 1 d . B .
C25 C 0.1949(4) -0.7492(3) 0.7447(2) 0.0431(12) Uani 1 1 d . . .
C26 C 0.3509(4) -0.8423(3) 0.7334(2) 0.0365(10) Uani 1 1 d . . .
C27 C 0.3377(3) -0.8448(3) 0.6674(2) 0.0331(10) Uani 1 1 d . B .
C28 C 0.3038(4) -0.7826(4) 0.8994(3) 0.0587(16) Uani 1 1 d . B .
H28A H 0.2721 -0.7532 0.9432 0.088 Uiso 1 1 calc R . .
H28B H 0.3704 -0.7637 0.8792 0.088 Uiso 1 1 calc R . .
H28C H 0.3100 -0.8493 0.9078 0.088 Uiso 1 1 calc R . .
C29 C 0.4414(4) -0.8911(4) 0.7551(3) 0.0642(17) Uani 1 1 d . B .
H29A H 0.4870 -0.9244 0.7162 0.096 Uiso 1 1 calc R . .
H29B H 0.4194 -0.9344 0.7945 0.096 Uiso 1 1 calc R . .
H29C H 0.4761 -0.8461 0.7686 0.096 Uiso 1 1 calc R . .
C30 C 0.4026(3) -0.8913(3) 0.6026(2) 0.0315(10) Uani 1 1 d . . .
O1A O 0.2562(3) 0.1585(2) 0.44132(19) 0.0490(9) Uani 1 1 d . . .
N1A N 0.1848(4) 0.3077(3) 0.4612(3) 0.0738(15) Uani 1 1 d . . .
C1A C 0.2614(5) 0.2390(4) 0.4501(3) 0.0660(17) Uani 1 1 d . . .
H1AA H 0.3252 0.2540 0.4488 0.079 Uiso 1 1 calc R . .
C2A C 0.0807(7) 0.2863(6) 0.4756(6) 0.121(3) Uani 1 1 d U . .
H2AA H 0.0374 0.3190 0.5163 0.145 Uiso 1 1 calc R . .
H2AB H 0.0791 0.2198 0.4862 0.145 Uiso 1 1 calc R . .
C3A C 0.0422(11) 0.3158(10) 0.4125(8) 0.207(6) Uani 1 1 d U . .
H3AA H -0.0265 0.3017 0.4219 0.311 Uiso 1 1 calc R . .
H3AB H 0.0849 0.2828 0.3725 0.311 Uiso 1 1 calc R . .
H3AC H 0.0434 0.3817 0.4024 0.311 Uiso 1 1 calc R . .
C4A C 0.1998(8) 0.4040(6) 0.4658(7) 0.141(4) Uani 1 1 d U . .
H4AA H 0.2721 0.4067 0.4581 0.169 Uiso 1 1 calc R . .
H4AB H 0.1786 0.4419 0.4280 0.169 Uiso 1 1 calc R . .
C5A C 0.1448(11) 0.4438(8) 0.5324(7) 0.183(5) Uani 1 1 d U . .
H5AA H 0.1575 0.5073 0.5313 0.275 Uiso 1 1 calc R . .
H5AB H 0.1672 0.4084 0.5700 0.275 Uiso 1 1 calc R . .
H5AC H 0.0729 0.4422 0.5403 0.275 Uiso 1 1 calc R . .
O1C O 0.3065(3) -0.5597(3) 1.0080(2) 0.0575(10) Uani 1 1 d . B .
N1C N 0.4574(4) -0.5887(4) 0.9256(3) 0.0754(16) Uani 1 1 d . B .
C1C C 0.3589(4) -0.5595(4) 0.9474(4) 0.0668(17) Uani 1 1 d . . .
H1CA H 0.3265 -0.5364 0.9128 0.080 Uiso 1 1 calc R B .
C2C C 0.5152(6) -0.5880(7) 0.8497(5) 0.138(4) Uani 1 1 d . . .
H2CA H 0.4683 -0.5877 0.8212 0.166 Uiso 1 1 calc R B .
H2CB H 0.5634 -0.6446 0.8411 0.166 Uiso 1 1 calc R . .
C3C C 0.5727(8) -0.5036(10) 0.8276(7) 0.212(7) Uani 1 1 d . B .
H3CA H 0.6080 -0.5048 0.7781 0.318 Uiso 1 1 calc R . .
H3CB H 0.6212 -0.5051 0.8544 0.318 Uiso 1 1 calc R . .
H3CC H 0.5253 -0.4475 0.8362 0.318 Uiso 1 1 calc R . .
C4C C 0.5134(7) -0.6242(9) 0.9749(6) 0.137(4) Uani 1 1 d . . .
H4CA H 0.5849 -0.6179 0.9534 0.165 Uiso 1 1 calc R B .
H4CB H 0.4900 -0.5864 1.0159 0.165 Uiso 1 1 calc R . .
C5C C 0.5049(9) -0.7142(9) 0.9967(7) 0.174(6) Uani 1 1 d . B .
H5CA H 0.5433 -0.7329 1.0304 0.262 Uiso 1 1 calc R . .
H5CB H 0.5308 -0.7527 0.9568 0.262 Uiso 1 1 calc R . .
H5CC H 0.4343 -0.7211 1.0184 0.262 Uiso 1 1 calc R . .
O1B O 0.1941(3) 0.0163(2) 0.5444(2) 0.0523(9) Uani 1 1 d . . .
C1B C 0.1680(4) 0.0089(4) 0.6080(3) 0.0594(15) Uani 1 1 d U A .
H1BA H 0.2188 -0.0017 0.6314 0.071 Uiso 1 1 calc R . .
N1B N 0.0720(4) 0.0150(4) 0.6469(4) 0.094(2) Uani 1 1 d . . .
C2B C -0.0091(6) 0.0327(7) 0.6143(6) 0.121(3) Uani 1 1 d U A .
H2BA H 0.0127 0.0688 0.5700 0.145 Uiso 1 1 calc R . .
H2BB H -0.0669 0.0694 0.6448 0.145 Uiso 1 1 calc R . .
C3B C -0.0414(8) -0.0557(8) 0.6004(7) 0.169(5) Uani 1 1 d U . .
H3BA H -0.0961 -0.0414 0.5784 0.254 Uiso 1 1 calc R A .
H3BB H -0.0642 -0.0910 0.6443 0.254 Uiso 1 1 calc R . .
H3BC H 0.0153 -0.0917 0.5696 0.254 Uiso 1 1 calc R . .
C4B C 0.0653(14) -0.0158(14) 0.7313(8) 0.111(6) Uani 0.59(2) 1 d PU A 1
C5B C 0.0193(17) 0.0646(14) 0.7636(13) 0.169(10) Uani 0.59(2) 1 d PU A 1
H5BA H 0.0069 0.0540 0.8139 0.253 Uiso 0.59(2) 1 calc PR A 1
H5BB H -0.0444 0.0839 0.7524 0.253 Uiso 0.59(2) 1 calc PR A 1
H5BC H 0.0629 0.1126 0.7473 0.253 Uiso 0.59(2) 1 calc PR A 1
C4B' C 0.032(3) 0.026(3) 0.713(2) 0.138(14) Uiso 0.41(2) 1 d P A 2
C5B' C -0.008(3) -0.0551(18) 0.7522(15) 0.150(12) Uani 0.41(2) 1 d PU A 2
H5BD H -0.0081 -0.0531 0.8007 0.225 Uiso 0.41(2) 1 calc PR A 2
H5BE H 0.0343 -0.1104 0.7325 0.225 Uiso 0.41(2) 1 calc PR A 2
H5BF H -0.0764 -0.0561 0.7496 0.225 Uiso 0.41(2) 1 calc PR A 2
O1D O 0.172(3) -0.6705(15) 1.1085(15) 0.051(6) Uani 0.387(10) 1 d PDU B 1
N1D N 0.2406(17) -0.7771(13) 1.1832(12) 0.088(6) Uani 0.387(10) 1 d PDU B 1
C1D C 0.2241(16) -0.6923(12) 1.1494(10) 0.076(6) Uani 0.387(10) 1 d PD B 1
H1D H 0.2569 -0.6452 1.1587 0.091 Uiso 0.387(10) 1 calc PR B 1
C2D C 0.188(2) -0.8514(15) 1.1670(14) 0.127(9) Uani 0.387(10) 1 d PDU B 1
H2D1 H 0.1786 -0.8962 1.2073 0.152 Uiso 0.387(10) 1 calc PR B 1
H2D2 H 0.1207 -0.8226 1.1651 0.152 Uiso 0.387(10) 1 calc PR B 1
C3D C 0.230(3) -0.902(2) 1.1068(17) 0.186(16) Uani 0.387(10) 1 d PDU B 1
H3D1 H 0.1868 -0.9479 1.1060 0.280 Uiso 0.387(10) 1 calc PR B 1
H3D2 H 0.2966 -0.9324 1.1072 0.280 Uiso 0.387(10) 1 calc PR B 1
H3D3 H 0.2353 -0.8602 1.0655 0.280 Uiso 0.387(10) 1 calc PR B 1
C4D C 0.312(2) -0.810(2) 1.2267(15) 0.153(12) Uani 0.387(10) 1 d PDU B 1
H4D1 H 0.2770 -0.8466 1.2679 0.183 Uiso 0.387(10) 1 calc PR B 1
H4D2 H 0.3316 -0.7569 1.2431 0.183 Uiso 0.387(10) 1 calc PR B 1
C5D C 0.4112(17) -0.8725(14) 1.1845(14) 0.117(8) Uani 0.387(10) 1 d PDU B 1
H5D1 H 0.4538 -0.8940 1.2152 0.176 Uiso 0.387(10) 1 calc PR B 1
H5D2 H 0.4480 -0.8360 1.1451 0.176 Uiso 0.387(10) 1 calc PR B 1
H5D3 H 0.3921 -0.9252 1.1675 0.176 Uiso 0.387(10) 1 calc PR B 1
O1D' O 0.1786(17) -0.6543(9) 1.1198(10) 0.055(4) Uani 0.613(10) 1 d PDU B 2
N1D' N 0.2707(11) -0.7861(9) 1.1505(7) 0.089(4) Uani 0.613(10) 1 d PDU B 2
C1D' C 0.2083(10) -0.7379(8) 1.1136(7) 0.079(4) Uani 0.613(10) 1 d PD B 2
H1D' H 0.1873 -0.7695 1.0825 0.095 Uiso 0.613(10) 1 calc PR B 2
C2D' C 0.329(2) -0.743(2) 1.1891(16) 0.246(14) Uani 0.613(10) 1 d PDU B 2
H2D3 H 0.3660 -0.6967 1.1569 0.295 Uiso 0.613(10) 1 calc PR B 2
H2D4 H 0.3797 -0.7908 1.2007 0.295 Uiso 0.613(10) 1 calc PR B 2
C3D' C 0.268(3) -0.694(3) 1.2580(17) 0.314(19) Uani 0.613(10) 1 d PDU B 2
H3D4 H 0.3137 -0.6694 1.2781 0.471 Uiso 0.613(10) 1 calc PR B 2
H3D5 H 0.2324 -0.7390 1.2913 0.471 Uiso 0.613(10) 1 calc PR B 2
H3D6 H 0.2191 -0.6445 1.2474 0.471 Uiso 0.613(10) 1 calc PR B 2
C4D' C 0.2917(18) -0.8887(12) 1.1385(14) 0.172(9) Uani 0.613(10) 1 d PDU B 2
H4D3 H 0.2748 -0.9228 1.1841 0.206 Uiso 0.613(10) 1 calc PR B 2
H4D4 H 0.2469 -0.9033 1.1121 0.206 Uiso 0.613(10) 1 calc PR B 2
C5D' C 0.395(2) -0.9211(17) 1.1013(15) 0.256(14) Uani 0.613(10) 1 d PDU B 2
H5D4 H 0.4045 -0.9882 1.1023 0.384 Uiso 0.613(10) 1 calc PR B 2
H5D5 H 0.4410 -0.9003 1.1236 0.384 Uiso 0.613(10) 1 calc PR B 2
H5D6 H 0.4090 -0.8966 1.0531 0.384 Uiso 0.613(10) 1 calc PR B 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 O5 2.337(3) . ?
Tb1 O11 2.339(3) 2_646 ?
Tb1 O12 2.345(3) 1_565 ?
Tb1 O6 2.356(3) 2_656 ?
Tb1 O1A 2.403(3) . ?
Tb1 O1B 2.419(3) . ?
Tb1 O2 2.432(3) . ?
Tb1 O1 2.457(3) . ?
Tb1 C1 2.795(4) . ?
Tb2 O10 2.315(3) 2_547 ?
Tb2 O7 2.330(3) 2_547 ?
Tb2 O8 2.340(3) . ?
Tb2 O9 2.360(3) . ?
Tb2 O1D' 2.377(11) . ?
Tb2 O1D 2.41(2) . ?
Tb2 O1C 2.427(3) . ?
Tb2 O4 2.433(3) 1_556 ?
Tb2 O3 2.467(3) 1_556 ?
Tb2 C10 2.788(4) 1_556 ?
S1 C5 1.714(4) . ?
S1 C7 1.745(5) . ?
S2 C5 1.722(4) . ?
S2 C2 1.739(5) . ?
S3 C15 1.711(5) . ?
S3 C12 1.749(4) . ?
S4 C15 1.716(5) . ?
S4 C17 1.754(5) . ?
S5 C25 1.718(4) . ?
S5 C22 1.752(5) . ?
S6 C25 1.725(4) . ?
S6 C27 1.756(4) . ?
O1 C1 1.265(6) . ?
O2 C1 1.261(6) . ?
O3 C10 1.263(6) . ?
O3 Tb2 2.467(3) 1_554 ?
O4 C10 1.246(6) . ?
O4 Tb2 2.433(3) 1_554 ?
O5 C11 1.242(5) . ?
O6 C11 1.262(5) . ?
O6 Tb1 2.356(3) 2_656 ?
O7 C20 1.259(5) . ?
O7 Tb2 2.330(3) 2_547 ?
O8 C20 1.259(5) . ?
O9 C21 1.251(5) . ?
O10 C21 1.254(5) . ?
O10 Tb2 2.315(3) 2_547 ?
O11 C30 1.255(5) . ?
O11 Tb1 2.339(3) 2_646 ?
O12 C30 1.254(5) . ?
O12 Tb1 2.345(3) 1_545 ?
C1 C2 1.490(6) . ?
C2 C3 1.361(6) . ?
C3 C4 1.451(6) . ?
C3 C8 1.499(7) . ?
C4 C5 1.376(7) . ?
C4 C6 1.441(6) . ?
C6 C7 1.364(6) . ?
C6 C9 1.487(7) . ?
C7 C10 1.490(6) . ?
C10 Tb2 2.788(4) 1_554 ?
C11 C12 1.498(6) . ?
C12 C13 1.367(6) . ?
C13 C14 1.442(6) . ?
C13 C18 1.507(6) . ?
C14 C15 1.389(6) . ?
C14 C16 1.437(6) . ?
C16 C17 1.356(6) . ?
C16 C19 1.502(7) . ?
C17 C20 1.491(6) . ?
C21 C22 1.505(5) . ?
C22 C23 1.356(6) . ?
C23 C24 1.450(5) . ?
C23 C28 1.468(7) . ?
C24 C25 1.366(7) . ?
C24 C26 1.441(6) . ?
C26 C27 1.370(6) . ?
C26 C29 1.492(7) . ?
C27 C30 1.490(5) . ?
O1A C1A 1.211(6) . ?
N1A C1A 1.323(7) . ?
N1A C2A 1.454(10) . ?
N1A C4A 1.455(9) . ?
C2A C3A 1.492(13) . ?
C4A C5A 1.444(13) . ?
O1C C1C 1.209(7) . ?
N1C C1C 1.318(7) . ?
N1C C4C 1.421(11) . ?
N1C C2C 1.483(10) . ?
C2C C3C 1.520(16) . ?
C4C C5C 1.346(13) . ?
O1B C1B 1.203(6) . ?
C1B N1B 1.321(7) . ?
N1B C2B 1.422(11) . ?
N1B C4B' 1.27(4) . ?
N1B C4B 1.66(2) . ?
C2B C3B 1.489(12) . ?
C4B C5B 1.36(2) . ?
C4B' C5B' 1.44(4) . ?
O1D C1D 1.221(17) . ?
N1D C1D 1.364(16) . ?
N1D C4D 1.48(2) . ?
N1D C2D 1.49(3) . ?
C2D C3D 1.39(3) . ?
C4D C5D 1.58(3) . ?
O1D' C1D' 1.225(14) . ?
N1D' C1D' 1.355(13) . ?
N1D' C2D' 1.49(2) . ?
N1D' C4D' 1.50(2) . ?
C2D' C3D' 1.55(3) . ?
C4D' C5D' 1.44(2) . ?

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
O5 Tb1 O11 79.31(11) . 2_646 ?
O5 Tb1 O12 76.90(11) . 1_565 ?
O11 Tb1 O12 122.43(11) 2_646 1_565 ?
O5 Tb1 O6 123.22(11) . 2_656 ?
O11 Tb1 O6 73.54(11) 2_646 2_656 ?
O12 Tb1 O6 77.35(11) 1_565 2_656 ?
O5 Tb1 O1A 143.87(12) . . ?
O11 Tb1 O1A 136.28(12) 2_646 . ?
O12 Tb1 O1A 76.83(12) 1_565 . ?
O6 Tb1 O1A 73.82(12) 2_656 . ?
O5 Tb1 O1B 78.49(12) . . ?
O11 Tb1 O1B 146.94(12) 2_646 . ?
O12 Tb1 O1B 75.41(12) 1_565 . ?
O6 Tb1 O1B 139.50(11) 2_656 . ?
O1A Tb1 O1B 71.19(13) . . ?
O5 Tb1 O2 77.96(11) . . ?
O11 Tb1 O2 77.78(12) 2_646 . ?
O12 Tb1 O2 143.42(12) 1_565 . ?
O6 Tb1 O2 139.15(11) 2_656 . ?
O1A Tb1 O2 110.80(12) . . ?
O1B Tb1 O2 73.84(12) . . ?
O5 Tb1 O1 129.50(10) . . ?
O11 Tb1 O1 77.39(11) 2_646 . ?
O12 Tb1 O1 151.92(11) 1_565 . ?
O6 Tb1 O1 91.65(11) 2_656 . ?
O1A Tb1 O1 75.30(11) . . ?
O1B Tb1 O1 98.56(12) . . ?
O2 Tb1 O1 53.63(11) . . ?
O5 Tb1 C1 103.47(13) . . ?
O11 Tb1 C1 74.85(12) 2_646 . ?
O12 Tb1 C1 161.91(13) 1_565 . ?
O6 Tb1 C1 115.61(13) 2_656 . ?
O1A Tb1 C1 94.19(13) . . ?
O1B Tb1 C1 86.88(13) . . ?
O2 Tb1 C1 26.78(13) . . ?
O1 Tb1 C1 26.91(13) . . ?
O10 Tb2 O7 73.41(12) 2_547 2_547 ?
O10 Tb2 O8 78.79(12) 2_547 . ?
O7 Tb2 O8 123.92(12) 2_547 . ?
O10 Tb2 O9 122.70(12) 2_547 . ?
O7 Tb2 O9 80.21(12) 2_547 . ?
O8 Tb2 O9 75.46(11) . . ?
O10 Tb2 O1D' 137.2(6) 2_547 . ?
O7 Tb2 O1D' 75.6(6) 2_547 . ?
O8 Tb2 O1D' 143.9(5) . . ?
O9 Tb2 O1D' 79.3(4) . . ?
O10 Tb2 O1D 139.5(9) 2_547 . ?
O7 Tb2 O1D 72.0(8) 2_547 . ?
O8 Tb2 O1D 139.2(8) . . ?
O9 Tb2 O1D 70.8(6) . . ?
O1D' Tb2 O1D 9.0(8) . . ?
O10 Tb2 O1C 144.42(13) 2_547 . ?
O7 Tb2 O1C 142.15(13) 2_547 . ?
O8 Tb2 O1C 78.07(13) . . ?
O9 Tb2 O1C 76.43(12) . . ?
O1D' Tb2 O1C 71.1(6) . . ?
O1D Tb2 O1C 72.4(9) . . ?
O10 Tb2 O4 81.50(12) 2_547 1_556 ?
O7 Tb2 O4 90.81(12) 2_547 1_556 ?
O8 Tb2 O4 131.86(11) . 1_556 ?
O9 Tb2 O4 149.37(12) . 1_556 ?
O1D' Tb2 O4 70.1(4) . 1_556 ?
O1D Tb2 O4 78.6(6) . 1_556 ?
O1C Tb2 O4 94.35(13) . 1_556 ?
O10 Tb2 O3 74.96(13) 2_547 1_556 ?
O7 Tb2 O3 135.08(11) 2_547 1_556 ?
O8 Tb2 O3 79.11(11) . 1_556 ?
O9 Tb2 O3 144.51(12) . 1_556 ?
O1D' Tb2 O3 109.3(4) . 1_556 ?
O1D Tb2 O3 117.8(6) . 1_556 ?
O1C Tb2 O3 74.39(13) . 1_556 ?
O4 Tb2 O3 53.40(11) 1_556 1_556 ?
O10 Tb2 C10 75.81(13) 2_547 1_556 ?
O7 Tb2 C10 113.11(13) 2_547 1_556 ?
O8 Tb2 C10 105.57(13) . 1_556 ?
O9 Tb2 C10 160.67(13) . 1_556 ?
O1D' Tb2 C10 90.2(4) . 1_556 ?
O1D Tb2 C10 99.2(5) . 1_556 ?
O1C Tb2 C10 84.84(14) . 1_556 ?
O4 Tb2 C10 26.51(13) 1_556 1_556 ?
O3 Tb2 C10 26.92(13) 1_556 1_556 ?
C5 S1 C7 89.7(2) . . ?
C5 S2 C2 89.6(2) . . ?
C15 S3 C12 89.8(2) . . ?
C15 S4 C17 89.8(2) . . ?
C25 S5 C22 88.8(2) . . ?
C25 S6 C27 89.5(2) . . ?
C1 O1 Tb1 91.6(3) . . ?
C1 O2 Tb1 92.9(3) . . ?
C10 O3 Tb2 90.9(3) . 1_554 ?
C10 O4 Tb2 92.9(3) . 1_554 ?
C11 O5 Tb1 160.2(3) . . ?
C11 O6 Tb1 130.2(3) . 2_656 ?
C20 O7 Tb2 143.3(3) . 2_547 ?
C20 O8 Tb2 145.4(3) . . ?
C21 O9 Tb2 128.2(3) . . ?
C21 O10 Tb2 157.8(3) . 2_547 ?
C30 O11 Tb1 144.3(3) . 2_646 ?
C30 O12 Tb1 139.9(3) . 1_545 ?
O2 C1 O1 121.6(4) . . ?
O2 C1 C2 120.1(4) . . ?
O1 C1 C2 118.3(4) . . ?
O2 C1 Tb1 60.4(2) . . ?
O1 C1 Tb1 61.5(2) . . ?
C2 C1 Tb1 175.0(3) . . ?
C3 C2 C1 130.1(4) . . ?
C3 C2 S2 114.3(3) . . ?
C1 C2 S2 115.6(3) . . ?
C2 C3 C4 110.9(4) . . ?
C2 C3 C8 125.6(4) . . ?
C4 C3 C8 123.5(4) . . ?
C5 C4 C6 111.2(4) . . ?
C5 C4 C3 111.5(4) . . ?
C6 C4 C3 137.3(5) . . ?
C4 C5 S1 114.1(3) . . ?
C4 C5 S2 113.8(3) . . ?
S1 C5 S2 132.1(3) . . ?
C7 C6 C4 111.5(4) . . ?
C7 C6 C9 124.4(4) . . ?
C4 C6 C9 124.0(4) . . ?
C6 C7 C10 131.0(4) . . ?
C6 C7 S1 113.4(3) . . ?
C10 C7 S1 115.5(3) . . ?
O4 C10 O3 122.7(4) . . ?
O4 C10 C7 120.4(4) . . ?
O3 C10 C7 116.9(4) . . ?
O4 C10 Tb2 60.6(2) . 1_554 ?
O3 C10 Tb2 62.2(2) . 1_554 ?
C7 C10 Tb2 176.2(3) . 1_554 ?
O5 C11 O6 125.6(4) . . ?
O5 C11 C12 119.2(4) . . ?
O6 C11 C12 115.1(4) . . ?
C13 C12 C11 132.0(4) . . ?
C13 C12 S3 113.6(3) . . ?
C11 C12 S3 114.4(3) . . ?
C12 C13 C14 111.4(4) . . ?
C12 C13 C18 125.2(4) . . ?
C14 C13 C18 123.4(4) . . ?
C15 C14 C16 111.3(4) . . ?
C15 C14 C13 111.2(4) . . ?
C16 C14 C13 137.4(4) . . ?
C14 C15 S3 114.0(3) . . ?
C14 C15 S4 113.5(3) . . ?
S3 C15 S4 132.5(3) . . ?
C17 C16 C14 111.9(4) . . ?
C17 C16 C19 124.4(4) . . ?
C14 C16 C19 123.6(4) . . ?
C16 C17 C20 132.0(4) . . ?
C16 C17 S4 113.4(3) . . ?
C20 C17 S4 114.6(3) . . ?
O8 C20 O7 126.1(4) . . ?
O8 C20 C17 116.3(4) . . ?
O7 C20 C17 117.6(4) . . ?
O9 C21 O10 125.4(4) . . ?
O9 C21 C22 118.2(4) . . ?
O10 C21 C22 116.4(4) . . ?
C23 C22 C21 130.8(4) . . ?
C23 C22 S5 114.7(3) . . ?
C21 C22 S5 114.5(3) . . ?
C22 C23 C24 110.3(4) . . ?
C22 C23 C28 125.5(4) . . ?
C24 C23 C28 124.2(4) . . ?
C25 C24 C26 111.8(4) . . ?
C25 C24 C23 111.8(4) . . ?
C26 C24 C23 136.2(4) . . ?
C24 C25 S5 114.4(3) . . ?
C24 C25 S6 114.1(3) . . ?
S5 C25 S6 131.4(3) . . ?
C27 C26 C24 111.4(4) . . ?
C27 C26 C29 124.0(4) . . ?
C24 C26 C29 124.5(4) . . ?
C26 C27 C30 131.9(4) . . ?
C26 C27 S6 113.1(3) . . ?
C30 C27 S6 114.9(3) . . ?
O12 C30 O11 126.1(4) . . ?
O12 C30 C27 116.1(4) . . ?
O11 C30 C27 117.9(4) . . ?
C1A O1A Tb1 130.7(4) . . ?
C1A N1A C2A 119.5(6) . . ?
C1A N1A C4A 122.2(7) . . ?
C2A N1A C4A 118.1(6) . . ?
O1A C1A N1A 126.3(6) . . ?
N1A C2A C3A 109.4(10) . . ?
C5A C4A N1A 114.2(10) . . ?
C1C O1C Tb2 129.4(4) . . ?
C1C N1C C4C 120.6(6) . . ?
C1C N1C C2C 122.8(7) . . ?
C4C N1C C2C 116.6(6) . . ?
O1C C1C N1C 126.4(7) . . ?
N1C C2C C3C 111.8(10) . . ?
C5C C4C N1C 114.1(12) . . ?
C1B O1B Tb1 130.9(4) . . ?
O1B C1B N1B 124.5(7) . . ?
C1B N1B C2B 120.4(7) . . ?
C1B N1B C4B' 131.8(19) . . ?
C2B N1B C4B' 106.3(18) . . ?
C1B N1B C4B 111.0(9) . . ?
C2B N1B C4B 128.0(9) . . ?
C4B' N1B C4B 29.2(16) . . ?
N1B C2B C3B 111.6(8) . . ?
C5B C4B N1B 101.8(17) . . ?
C5B' C4B' N1B 114(3) . . ?
C1D O1D Tb2 131.6(18) . . ?
C1D N1D C4D 130(2) . . ?
C1D N1D C2D 114.9(17) . . ?
C4D N1D C2D 114(2) . . ?
O1D C1D N1D 128(2) . . ?
C3D C2D N1D 121(3) . . ?
N1D C4D C5D 113(2) . . ?
C1D' O1D' Tb2 140.0(12) . . ?
C1D' N1D' C2D' 124.7(16) . . ?
C1D' N1D' C4D' 113.6(16) . . ?
C2D' N1D' C4D' 120.8(17) . . ?
O1D' C1D' N1D' 122.6(14) . . ?
N1D' C2D' C3D' 117(2) . . ?
C5D' C4D' N1D' 114.9(19) . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         0.768
_refine_diff_density_min         -1.217
_refine_diff_density_rms         0.105
