# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_ww
_database_code_depnum_ccdc_archive 'CCDC 1503915'
_audit_update_record             
;
2016-09-09 deposited with the CCDC.
2016-10-25 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H25 N0 Nd O14'
_chemical_formula_weight         777.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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

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

_cell_length_a                   9.2650(5)
_cell_length_b                   10.4475(5)
_cell_length_c                   17.2106(9)
_cell_angle_alpha                97.388(2)
_cell_angle_beta                 90.531(2)
_cell_angle_gamma                114.214(2)
_cell_volume                     1503.19(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      3.2823
_cell_measurement_theta_max      27.5031

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             778
_exptl_absorpt_coefficient_mu    1.801
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7035
_exptl_absorpt_correction_T_max  0.7259
_exptl_absorpt_process_details   sadabs

_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  bruker-CCd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26341
_diffrn_reflns_av_R_equivalents  0.1179
_diffrn_reflns_av_sigmaI/netI    0.0620
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.98
_diffrn_reflns_theta_max         25.01
_reflns_number_total             5289
_reflns_number_gt                4805
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0620P)²+11.5148P] 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         5289
_refine_ls_number_parameters     424
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0567
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1344
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.079
_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
Nd1 Nd 1.70640(4) 0.95399(3) -0.001372(19) 0.01601(14) Uani 1 1 d . . .
O1W O 1.8375(6) 0.9960(6) -0.1306(3) 0.0359(12) Uani 1 1 d D . .
H1WA H 1.9424 1.0704 -0.1207 0.054 Uiso 1 1 d R . .
H1WC H 1.8436 0.9104 -0.1548 0.054 Uiso 1 1 d RD . .
O1 O 0.9547(6) 0.1522(5) 0.0213(3) 0.0355(12) Uani 1 1 d . . .
O2 O 1.2133(6) 0.2324(5) 0.0381(4) 0.0371(13) Uani 1 1 d . . .
O2W O 1.5077(6) 0.8079(6) -0.1160(3) 0.0380(13) Uani 1 1 d . . .
H2WA H 1.5560 0.8307 -0.1644 0.057 Uiso 1 1 d R . .
H2WB H 1.4166 0.8296 -0.1132 0.057 Uiso 1 1 d R . .
O3 O 1.5240(6) 0.7505(5) 0.0571(3) 0.0310(11) Uani 1 1 d . . .
O4 O 1.3907(6) 0.8775(5) 0.0384(3) 0.0250(10) Uani 1 1 d . . .
O5 O 0.8325(7) 0.5833(7) 0.2217(3) 0.0432(15) Uani 1 1 d . . .
O6 O 0.4272(11) 0.9083(11) 0.3668(6) 0.093(3) Uani 1 1 d . . .
O7 O 1.8466(6) 0.9529(5) 0.1271(3) 0.0296(11) Uani 1 1 d . . .
O8 O 1.6921(6) 1.0670(6) 0.1362(3) 0.0336(12) Uani 1 1 d . . .
O9 O 2.1544(11) 0.9421(10) 0.3481(5) 0.093(3) Uani 1 1 d . . .
H9 H 2.2230 0.9251 0.3692 0.140 Uiso 1 1 calc R . .
O10 O 2.1902(15) 1.0820(13) 0.4583(6) 0.125(5) Uani 1 1 d . . .
O11 O 1.8439(8) 1.3297(7) 0.5056(3) 0.0520(17) Uani 1 1 d . . .
O12 O 1.6079(13) 1.7194(10) 0.7392(5) 0.089(3) Uani 1 1 d . . .
C1 C 1.0878(8) 0.2485(7) 0.0417(4) 0.0226(14) Uani 1 1 d . . .
C2 C 1.1008(8) 0.3952(7) 0.0689(4) 0.0211(14) Uani 1 1 d . . .
C3 C 1.2438(8) 0.5111(7) 0.0631(4) 0.0207(14) Uani 1 1 d . . .
H3A H 1.3339 0.4973 0.0496 0.025 Uiso 1 1 calc R . .
C4 C 1.2499(8) 0.6465(7) 0.0775(4) 0.0214(14) Uani 1 1 d . . .
C5 C 1.1176(8) 0.6673(7) 0.1032(4) 0.0239(14) Uani 1 1 d . . .
H5A H 1.1230 0.7587 0.1138 0.029 Uiso 1 1 calc R . .
C6 C 0.9779(8) 0.5519(7) 0.1131(4) 0.0248(15) Uani 1 1 d . . .
C7 C 0.9682(8) 0.4160(7) 0.0942(4) 0.0231(14) Uani 1 1 d . . .
H7A H 0.8735 0.3383 0.0983 0.028 Uiso 1 1 calc R . .
C8 C 1.3962(8) 0.7665(7) 0.0581(4) 0.0218(14) Uani 1 1 d . . .
C9 C 0.8357(9) 0.5764(8) 0.1380(5) 0.0316(17) Uani 1 1 d . . .
H9A H 0.8415 0.6644 0.1227 0.038 Uiso 1 1 calc R . .
H9B H 0.7397 0.4995 0.1129 0.038 Uiso 1 1 calc R . .
C10 C 0.7395(9) 0.6395(9) 0.2587(4) 0.0326(17) Uani 1 1 d . . .
C11 C 0.7606(11) 0.6646(11) 0.3395(5) 0.047(2) Uani 1 1 d . . .
H11A H 0.8287 0.6357 0.3649 0.057 Uiso 1 1 calc R . .
C12 C 0.6822(11) 0.7317(11) 0.3825(5) 0.046(2) Uani 1 1 d . . .
H12A H 0.6965 0.7467 0.4370 0.055 Uiso 1 1 calc R . .
C13 C 0.5815(10) 0.7780(9) 0.3465(5) 0.0387(19) Uani 1 1 d . . .
C14 C 0.5565(10) 0.7473(10) 0.2653(5) 0.042(2) Uani 1 1 d . . .
H14A H 0.4857 0.7735 0.2401 0.050 Uiso 1 1 calc R . .
C15 C 0.6341(9) 0.6787(9) 0.2208(5) 0.0343(17) Uani 1 1 d . . .
H15A H 0.6162 0.6591 0.1665 0.041 Uiso 1 1 calc R . .
C16 C 0.5129(12) 0.8613(11) 0.3934(7) 0.057(3) Uani 1 1 d . . .
H16A H 0.5364 0.8797 0.4475 0.068 Uiso 1 1 calc R . .
C17 C 1.7917(8) 1.0293(7) 0.1668(4) 0.0243(14) Uani 1 1 d . . .
C18 C 1.8423(8) 1.0752(8) 0.2521(4) 0.0285(16) Uani 1 1 d . . .
C19 C 1.9471(9) 1.0289(8) 0.2856(4) 0.0306(16) Uani 1 1 d . . .
H19A H 1.9806 0.9677 0.2548 0.037 Uiso 1 1 calc R . .
C20 C 2.0011(10) 1.0722(9) 0.3628(5) 0.0366(18) Uani 1 1 d . . .
C21 C 1.9494(10) 1.1623(9) 0.4097(5) 0.0391(19) Uani 1 1 d . . .
H21A H 1.9861 1.1920 0.4623 0.047 Uiso 1 1 calc R . .
C22 C 1.8436(10) 1.2074(9) 0.3781(5) 0.0373(18) Uani 1 1 d . . .
C23 C 1.7927(9) 1.1665(8) 0.2992(5) 0.0342(17) Uani 1 1 d . . .
H23A H 1.7250 1.2001 0.2776 0.041 Uiso 1 1 calc R . .
C24 C 2.1242(12) 1.0333(11) 0.3949(5) 0.051(2) Uani 1 1 d . . .
C25 C 1.7842(12) 1.3054(11) 0.4260(5) 0.047(2) Uani 1 1 d . . .
H25A H 1.8197 1.3948 0.4054 0.057 Uiso 1 1 calc R . .
H25B H 1.6692 1.2630 0.4230 0.057 Uiso 1 1 calc R . .
C26 C 1.8017(10) 1.4132(10) 0.5594(5) 0.042(2) Uani 1 1 d . . .
C27 C 1.8528(11) 1.4213(11) 0.6367(5) 0.049(2) Uani 1 1 d . . .
H27A H 1.9125 1.3724 0.6484 0.059 Uiso 1 1 calc R . .
C28 C 1.8155(12) 1.5008(11) 0.6953(5) 0.052(2) Uani 1 1 d . . .
H28A H 1.8495 1.5051 0.7470 0.062 Uiso 1 1 calc R . .
C29 C 1.7267(10) 1.5760(10) 0.6790(5) 0.044(2) Uani 1 1 d . . .
C30 C 1.6768(11) 1.5686(10) 0.6026(6) 0.051(2) Uani 1 1 d . . .
H30A H 1.6175 1.6181 0.5913 0.061 Uiso 1 1 calc R . .
C31 C 1.7144(11) 1.4867(10) 0.5409(5) 0.045(2) Uani 1 1 d . . .
H31A H 1.6812 1.4823 0.4891 0.054 Uiso 1 1 calc R . .
C32 C 1.6847(16) 1.6527(12) 0.7452(7) 0.068(3) Uani 1 1 d . . .
H32A H 1.7199 1.6495 0.7954 0.082 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Nd1 O1 2.367(5) 1_665 ?
Nd1 O2 2.372(5) 2_865 ?
Nd1 O4 2.427(4) 2_875 ?
Nd1 O3 2.454(5) . ?
Nd1 O8 2.537(5) . ?
Nd1 O2W 2.542(5) . ?
Nd1 O1W 2.545(5) . ?
Nd1 O7 2.558(5) . ?
Nd1 O4 2.815(5) . ?
Nd1 C17 2.913(7) . ?
Nd1 C8 3.017(7) . ?
O1W H1WA 0.9600 . ?
O1W H1WC 0.9599 . ?
O1 C1 1.241(8) . ?
O1 Nd1 2.367(5) 1_445 ?
O2 C1 1.242(8) . ?
O2 Nd1 2.372(5) 2_865 ?
O2W H2WA 0.9600 . ?
O2W H2WB 0.9601 . ?
O3 C8 1.262(8) . ?
O4 C8 1.270(8) . ?
O4 Nd1 2.427(4) 2_875 ?
O5 C10 1.351(9) . ?
O5 C9 1.433(9) . ?
O6 C16 1.206(13) . ?
O7 C17 1.250(8) . ?
O8 C17 1.275(8) . ?
O9 C24 1.289(11) . ?
O9 H9 0.8200 . ?
O10 C24 1.188(12) . ?
O11 C26 1.359(9) . ?
O11 C25 1.424(10) . ?
O12 C32 1.194(13) . ?
C1 C2 1.499(9) . ?
C2 C3 1.396(9) . ?
C2 C7 1.397(9) . ?
C3 C4 1.382(9) . ?
C3 H3A 0.9300 . ?
C4 C5 1.395(9) . ?
C4 C8 1.497(9) . ?
C5 C6 1.391(10) . ?
C5 H5A 0.9300 . ?
C6 C7 1.381(10) . ?
C6 C9 1.498(9) . ?
C7 H7A 0.9300 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.378(12) . ?
C10 C15 1.390(10) . ?
C11 C12 1.364(12) . ?
C11 H11A 0.9300 . ?
C12 C13 1.388(12) . ?
C12 H12A 0.9300 . ?
C13 C14 1.388(12) . ?
C13 C16 1.448(12) . ?
C14 C15 1.381(11) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C16 H16A 0.9300 . ?
C17 C18 1.491(10) . ?
C18 C23 1.395(10) . ?
C18 C19 1.399(10) . ?
C19 C20 1.366(11) . ?
C19 H19A 0.9300 . ?
C20 C21 1.397(11) . ?
C20 C24 1.483(12) . ?
C21 C22 1.383(11) . ?
C21 H21A 0.9300 . ?
C22 C23 1.387(11) . ?
C22 C25 1.512(11) . ?
C23 H23A 0.9300 . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C31 1.383(12) . ?
C26 C27 1.388(12) . ?
C27 C28 1.362(12) . ?
C27 H27A 0.9300 . ?
C28 C29 1.399(13) . ?
C28 H28A 0.9300 . ?
C29 C30 1.371(13) . ?
C29 C32 1.457(13) . ?
C30 C31 1.414(12) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Nd1 O2 101.15(18) 1_665 2_865 ?
O1 Nd1 O4 84.71(17) 1_665 2_875 ?
O2 Nd1 O4 149.61(19) 2_865 2_875 ?
O1 Nd1 O3 142.91(19) 1_665 . ?
O2 Nd1 O3 73.98(18) 2_865 . ?
O4 Nd1 O3 118.39(16) 2_875 . ?
O1 Nd1 O8 77.28(19) 1_665 . ?
O2 Nd1 O8 127.83(19) 2_865 . ?
O4 Nd1 O8 82.56(16) 2_875 . ?
O3 Nd1 O8 77.62(18) . . ?
O1 Nd1 O2W 138.6(2) 1_665 . ?
O2 Nd1 O2W 78.23(18) 2_865 . ?
O4 Nd1 O2W 77.95(17) 2_875 . ?
O3 Nd1 O2W 77.50(19) . . ?
O8 Nd1 O2W 135.74(17) . . ?
O1 Nd1 O1W 70.58(19) 1_665 . ?
O2 Nd1 O1W 72.71(19) 2_865 . ?
O4 Nd1 O1W 81.51(17) 2_875 . ?
O3 Nd1 O1W 137.05(18) . . ?
O8 Nd1 O1W 145.17(18) . . ?
O2W Nd1 O1W 69.81(18) . . ?
O1 Nd1 O7 69.75(18) 1_665 . ?
O2 Nd1 O7 78.84(18) 2_865 . ?
O4 Nd1 O7 130.30(16) 2_875 . ?
O3 Nd1 O7 73.26(17) . . ?
O8 Nd1 O7 51.21(16) . . ?
O2W Nd1 O7 146.77(18) . . ?
O1W Nd1 O7 124.64(16) . . ?
O1 Nd1 O4 138.95(16) 1_665 . ?
O2 Nd1 O4 117.31(15) 2_865 . ?
O4 Nd1 O4 69.68(16) 2_875 . ?
O3 Nd1 O4 48.76(14) . . ?
O8 Nd1 O4 68.27(16) . . ?
O2W Nd1 O4 67.76(16) . . ?
O1W Nd1 O4 132.46(16) . . ?
O7 Nd1 O4 102.71(15) . . ?
O1 Nd1 C17 70.61(19) 1_665 . ?
O2 Nd1 C17 103.5(2) 2_865 . ?
O4 Nd1 C17 106.55(18) 2_875 . ?
O3 Nd1 C17 74.86(18) . . ?
O8 Nd1 C17 25.90(17) . . ?
O2W Nd1 C17 150.51(19) . . ?
O1W Nd1 C17 139.32(18) . . ?
O7 Nd1 C17 25.36(17) . . ?
O4 Nd1 C17 86.18(17) . . ?
O1 Nd1 C8 149.74(19) 1_665 . ?
O2 Nd1 C8 94.78(18) 2_865 . ?
O4 Nd1 C8 94.43(16) 2_875 . ?
O3 Nd1 C8 23.97(16) . . ?
O8 Nd1 C8 72.64(18) . . ?
O2W Nd1 C8 69.77(18) . . ?
O1W Nd1 C8 139.32(18) . . ?
O7 Nd1 C8 88.60(17) . . ?
O4 Nd1 C8 24.86(15) . . ?
C17 Nd1 C8 80.78(18) . . ?
Nd1 O1W H1WA 109.4 . . ?
Nd1 O1W H1WC 109.4 . . ?
H1WA O1W H1WC 109.5 . . ?
C1 O1 Nd1 171.6(5) . 1_445 ?
C1 O2 Nd1 138.0(5) . 2_865 ?
Nd1 O2W H2WA 109.3 . . ?
Nd1 O2W H2WB 109.4 . . ?
H2WA O2W H2WB 109.5 . . ?
C8 O3 Nd1 103.9(4) . . ?
C8 O4 Nd1 162.4(4) . 2_875 ?
C8 O4 Nd1 86.5(4) . . ?
Nd1 O4 Nd1 110.32(16) 2_875 . ?
C10 O5 C9 118.2(6) . . ?
C17 O7 Nd1 93.4(4) . . ?
C17 O8 Nd1 93.8(4) . . ?
C24 O9 H9 109.5 . . ?
C26 O11 C25 118.8(7) . . ?
O1 C1 O2 124.0(6) . . ?
O1 C1 C2 118.7(6) . . ?
O2 C1 C2 117.2(6) . . ?
C3 C2 C7 120.5(6) . . ?
C3 C2 C1 119.1(6) . . ?
C7 C2 C1 120.3(6) . . ?
C4 C3 C2 119.3(6) . . ?
C4 C3 H3A 120.4 . . ?
C2 C3 H3A 120.4 . . ?
C3 C4 C5 120.2(6) . . ?
C3 C4 C8 117.9(6) . . ?
C5 C4 C8 121.7(6) . . ?
C6 C5 C4 120.3(6) . . ?
C6 C5 H5A 119.8 . . ?
C4 C5 H5A 119.8 . . ?
C7 C6 C5 119.7(6) . . ?
C7 C6 C9 120.7(6) . . ?
C5 C6 C9 119.4(6) . . ?
C6 C7 C2 119.9(6) . . ?
C6 C7 H7A 120.1 . . ?
C2 C7 H7A 120.1 . . ?
O3 C8 O4 120.6(6) . . ?
O3 C8 C4 118.0(6) . . ?
O4 C8 C4 121.3(6) . . ?
O3 C8 Nd1 52.2(3) . . ?
O4 C8 Nd1 68.7(4) . . ?
C4 C8 Nd1 166.8(5) . . ?
O5 C9 C6 108.6(6) . . ?
O5 C9 H9A 110.0 . . ?
C6 C9 H9A 110.0 . . ?
O5 C9 H9B 110.0 . . ?
C6 C9 H9B 110.0 . . ?
H9A C9 H9B 108.3 . . ?
O5 C10 C11 115.5(7) . . ?
O5 C10 C15 124.5(7) . . ?
C11 C10 C15 119.9(7) . . ?
C12 C11 C10 120.3(8) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 121.3(8) . . ?
C11 C12 H12A 119.3 . . ?
C13 C12 H12A 119.3 . . ?
C12 C13 C14 117.8(7) . . ?
C12 C13 C16 119.7(8) . . ?
C14 C13 C16 122.5(8) . . ?
C15 C14 C13 121.7(8) . . ?
C15 C14 H14A 119.2 . . ?
C13 C14 H14A 119.2 . . ?
C14 C15 C10 118.9(7) . . ?
C14 C15 H15A 120.6 . . ?
C10 C15 H15A 120.6 . . ?
O6 C16 C13 124.0(11) . . ?
O6 C16 H16A 118.0 . . ?
C13 C16 H16A 118.0 . . ?
O7 C17 O8 121.4(6) . . ?
O7 C17 C18 119.1(6) . . ?
O8 C17 C18 119.5(6) . . ?
O7 C17 Nd1 61.2(3) . . ?
O8 C17 Nd1 60.3(3) . . ?
C18 C17 Nd1 176.9(5) . . ?
C23 C18 C19 118.6(7) . . ?
C23 C18 C17 122.3(7) . . ?
C19 C18 C17 119.0(6) . . ?
C20 C19 C18 121.1(7) . . ?
C20 C19 H19A 119.4 . . ?
C18 C19 H19A 119.4 . . ?
C19 C20 C21 119.8(7) . . ?
C19 C20 C24 120.1(7) . . ?
C21 C20 C24 119.9(7) . . ?
C22 C21 C20 120.0(7) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 119.9(7) . . ?
C21 C22 C25 122.3(7) . . ?
C23 C22 C25 117.7(7) . . ?
C22 C23 C18 120.4(7) . . ?
C22 C23 H23A 119.8 . . ?
C18 C23 H23A 119.8 . . ?
O10 C24 O9 122.6(9) . . ?
O10 C24 C20 123.1(9) . . ?
O9 C24 C20 114.3(8) . . ?
O11 C25 C22 109.1(7) . . ?
O11 C25 H25A 109.9 . . ?
C22 C25 H25A 109.9 . . ?
O11 C25 H25B 109.9 . . ?
C22 C25 H25B 109.9 . . ?
H25A C25 H25B 108.3 . . ?
O11 C26 C31 124.1(8) . . ?
O11 C26 C27 115.3(8) . . ?
C31 C26 C27 120.6(8) . . ?
C28 C27 C26 120.1(9) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C27 C28 C29 120.9(9) . . ?
C27 C28 H28A 119.5 . . ?
C29 C28 H28A 119.5 . . ?
C30 C29 C28 119.0(8) . . ?
C30 C29 C32 123.3(9) . . ?
C28 C29 C32 117.6(9) . . ?
C29 C30 C31 120.9(9) . . ?
C29 C30 H30A 119.5 . . ?
C31 C30 H30A 119.5 . . ?
C26 C31 C30 118.4(8) . . ?
C26 C31 H31A 120.8 . . ?
C30 C31 H31A 120.8 . . ?
O12 C32 C29 124.1(11) . . ?
O12 C32 H32A 117.9 . . ?
C29 C32 H32A 117.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Nd1 O3 C8 123.4(4) 1_665 . . . ?
O2 Nd1 O3 C8 -149.2(5) 2_865 . . . ?
O4 Nd1 O3 C8 0.6(5) 2_875 . . . ?
O8 Nd1 O3 C8 75.0(4) . . . . ?
O2W Nd1 O3 C8 -68.1(4) . . . . ?
O1W Nd1 O3 C8 -108.9(5) . . . . ?
O7 Nd1 O3 C8 127.9(5) . . . . ?
O4 Nd1 O3 C8 3.2(4) . . . . ?
C17 Nd1 O3 C8 101.5(5) . . . . ?
O1 Nd1 O4 C8 -130.6(4) 1_665 . . . ?
O2 Nd1 O4 C8 27.0(4) 2_865 . . . ?
O4 Nd1 O4 C8 174.5(5) 2_875 . . . ?
O3 Nd1 O4 C8 -3.1(4) . . . . ?
O8 Nd1 O4 C8 -95.5(4) . . . . ?
O2W Nd1 O4 C8 89.6(4) . . . . ?
O1W Nd1 O4 C8 118.1(4) . . . . ?
O7 Nd1 O4 C8 -56.9(4) . . . . ?
C17 Nd1 O4 C8 -76.2(4) . . . . ?
O1 Nd1 O4 Nd1 54.9(3) 1_665 . . 2_875 ?
O2 Nd1 O4 Nd1 -147.6(2) 2_865 . . 2_875 ?
O4 Nd1 O4 Nd1 0.0 2_875 . . 2_875 ?
O3 Nd1 O4 Nd1 -177.6(3) . . . 2_875 ?
O8 Nd1 O4 Nd1 89.9(2) . . . 2_875 ?
O2W Nd1 O4 Nd1 -84.9(2) . . . 2_875 ?
O1W Nd1 O4 Nd1 -56.5(3) . . . 2_875 ?
O7 Nd1 O4 Nd1 128.57(19) . . . 2_875 ?
C17 Nd1 O4 Nd1 109.2(2) . . . 2_875 ?
C8 Nd1 O4 Nd1 -174.5(5) . . . 2_875 ?
O1 Nd1 O7 C17 87.3(4) 1_665 . . . ?
O2 Nd1 O7 C17 -166.3(4) 2_865 . . . ?
O4 Nd1 O7 C17 23.5(5) 2_875 . . . ?
O3 Nd1 O7 C17 -89.9(4) . . . . ?
O8 Nd1 O7 C17 -2.5(4) . . . . ?
O2W Nd1 O7 C17 -119.2(4) . . . . ?
O1W Nd1 O7 C17 134.0(4) . . . . ?
O4 Nd1 O7 C17 -50.5(4) . . . . ?
C8 Nd1 O7 C17 -71.2(4) . . . . ?
O1 Nd1 O8 C17 -71.7(4) 1_665 . . . ?
O2 Nd1 O8 C17 22.6(5) 2_865 . . . ?
O4 Nd1 O8 C17 -157.9(4) 2_875 . . . ?
O3 Nd1 O8 C17 80.8(4) . . . . ?
O2W Nd1 O8 C17 137.9(4) . . . . ?
O1W Nd1 O8 C17 -94.6(5) . . . . ?
O7 Nd1 O8 C17 2.4(4) . . . . ?
O4 Nd1 O8 C17 131.0(4) . . . . ?
C8 Nd1 O8 C17 105.0(4) . . . . ?
Nd1 O1 C1 O2 69(4) 1_445 . . . ?
Nd1 O1 C1 C2 -114(3) 1_445 . . . ?
Nd1 O2 C1 O1 -1.8(12) 2_865 . . . ?
Nd1 O2 C1 C2 -178.9(5) 2_865 . . . ?
O1 C1 C2 C3 -155.5(7) . . . . ?
O2 C1 C2 C3 21.7(9) . . . . ?
O1 C1 C2 C7 19.8(10) . . . . ?
O2 C1 C2 C7 -163.0(7) . . . . ?
C7 C2 C3 C4 -4.3(10) . . . . ?
C1 C2 C3 C4 171.0(6) . . . . ?
C2 C3 C4 C5 4.6(10) . . . . ?
C2 C3 C4 C8 -170.1(6) . . . . ?
C3 C4 C5 C6 -1.2(10) . . . . ?
C8 C4 C5 C6 173.4(6) . . . . ?
C4 C5 C6 C7 -2.7(10) . . . . ?
C4 C5 C6 C9 -177.9(6) . . . . ?
C5 C6 C7 C2 3.0(10) . . . . ?
C9 C6 C7 C2 178.2(6) . . . . ?
C3 C2 C7 C6 0.5(10) . . . . ?
C1 C2 C7 C6 -174.7(6) . . . . ?
Nd1 O3 C8 O4 -6.2(7) . . . . ?
Nd1 O3 C8 C4 169.6(5) . . . . ?
Nd1 O4 C8 O3 168.1(11) 2_875 . . . ?
Nd1 O4 C8 O3 5.2(6) . . . . ?
Nd1 O4 C8 C4 -7.5(19) 2_875 . . . ?
Nd1 O4 C8 C4 -170.4(6) . . . . ?
Nd1 O4 C8 Nd1 162.8(15) 2_875 . . . ?
C3 C4 C8 O3 -25.1(9) . . . . ?
C5 C4 C8 O3 160.2(7) . . . . ?
C3 C4 C8 O4 150.6(6) . . . . ?
C5 C4 C8 O4 -24.1(10) . . . . ?
C3 C4 C8 Nd1 14(2) . . . . ?
C5 C4 C8 Nd1 -160.9(16) . . . . ?
O1 Nd1 C8 O3 -92.3(5) 1_665 . . . ?
O2 Nd1 C8 O3 29.6(5) 2_865 . . . ?
O4 Nd1 C8 O3 -179.4(4) 2_875 . . . ?
O8 Nd1 C8 O3 -98.7(4) . . . . ?
O2W Nd1 C8 O3 105.1(5) . . . . ?
O1W Nd1 C8 O3 98.4(5) . . . . ?
O7 Nd1 C8 O3 -49.1(4) . . . . ?
O4 Nd1 C8 O3 -174.3(7) . . . . ?
C17 Nd1 C8 O3 -73.4(4) . . . . ?
O1 Nd1 C8 O4 82.0(5) 1_665 . . . ?
O2 Nd1 C8 O4 -156.1(4) 2_865 . . . ?
O4 Nd1 C8 O4 -5.1(4) 2_875 . . . ?
O3 Nd1 C8 O4 174.3(7) . . . . ?
O8 Nd1 C8 O4 75.6(4) . . . . ?
O2W Nd1 C8 O4 -80.6(4) . . . . ?
O1W Nd1 C8 O4 -87.3(4) . . . . ?
O7 Nd1 C8 O4 125.2(4) . . . . ?
C17 Nd1 C8 O4 100.9(4) . . . . ?
O1 Nd1 C8 C4 -136.9(19) 1_665 . . . ?
O2 Nd1 C8 C4 -15(2) 2_865 . . . ?
O4 Nd1 C8 C4 136(2) 2_875 . . . ?
O3 Nd1 C8 C4 -44.6(19) . . . . ?
O8 Nd1 C8 C4 -143(2) . . . . ?
O2W Nd1 C8 C4 61(2) . . . . ?
O1W Nd1 C8 C4 54(2) . . . . ?
O7 Nd1 C8 C4 -94(2) . . . . ?
O4 Nd1 C8 C4 141(2) . . . . ?
C17 Nd1 C8 C4 -118(2) . . . . ?
C10 O5 C9 C6 163.6(7) . . . . ?
C7 C6 C9 O5 89.7(8) . . . . ?
C5 C6 C9 O5 -95.1(8) . . . . ?
C9 O5 C10 C11 -169.8(8) . . . . ?
C9 O5 C10 C15 6.6(12) . . . . ?
O5 C10 C11 C12 174.6(9) . . . . ?
C15 C10 C11 C12 -2.0(14) . . . . ?
C10 C11 C12 C13 -0.9(15) . . . . ?
C11 C12 C13 C14 3.3(14) . . . . ?
C11 C12 C13 C16 -173.8(9) . . . . ?
C12 C13 C14 C15 -2.9(13) . . . . ?
C16 C13 C14 C15 174.1(9) . . . . ?
C13 C14 C15 C10 0.2(13) . . . . ?
O5 C10 C15 C14 -174.0(8) . . . . ?
C11 C10 C15 C14 2.3(13) . . . . ?
C12 C13 C16 O6 178.3(11) . . . . ?
C14 C13 C16 O6 1.4(17) . . . . ?
Nd1 O7 C17 O8 4.5(7) . . . . ?
Nd1 O7 C17 C18 -176.5(6) . . . . ?
Nd1 O8 C17 O7 -4.5(7) . . . . ?
Nd1 O8 C17 C18 176.4(6) . . . . ?
O1 Nd1 C17 O7 -83.4(4) 1_665 . . . ?
O2 Nd1 C17 O7 13.8(4) 2_865 . . . ?
O4 Nd1 C17 O7 -161.5(4) 2_875 . . . ?
O3 Nd1 C17 O7 82.8(4) . . . . ?
O8 Nd1 C17 O7 175.6(7) . . . . ?
O2W Nd1 C17 O7 103.7(5) . . . . ?
O1W Nd1 C17 O7 -65.3(5) . . . . ?
O4 Nd1 C17 O7 131.0(4) . . . . ?
C8 Nd1 C17 O7 106.6(4) . . . . ?
O1 Nd1 C17 O8 101.0(4) 1_665 . . . ?
O2 Nd1 C17 O8 -161.8(4) 2_865 . . . ?
O4 Nd1 C17 O8 22.9(4) 2_875 . . . ?
O3 Nd1 C17 O8 -92.8(4) . . . . ?
O2W Nd1 C17 O8 -71.9(6) . . . . ?
O1W Nd1 C17 O8 119.2(4) . . . . ?
O7 Nd1 C17 O8 -175.6(7) . . . . ?
O4 Nd1 C17 O8 -44.6(4) . . . . ?
C8 Nd1 C17 O8 -69.0(4) . . . . ?
O1 Nd1 C17 C18 13(9) 1_665 . . . ?
O2 Nd1 C17 C18 110(9) 2_865 . . . ?
O4 Nd1 C17 C18 -66(9) 2_875 . . . ?
O3 Nd1 C17 C18 179(100) . . . . ?
O8 Nd1 C17 C18 -88(9) . . . . ?
O2W Nd1 C17 C18 -160(9) . . . . ?
O1W Nd1 C17 C18 31(9) . . . . ?
O7 Nd1 C17 C18 96(9) . . . . ?
O4 Nd1 C17 C18 -133(9) . . . . ?
C8 Nd1 C17 C18 -157(9) . . . . ?
O7 C17 C18 C23 176.6(7) . . . . ?
O8 C17 C18 C23 -4.4(11) . . . . ?
Nd1 C17 C18 C23 82(9) . . . . ?
O7 C17 C18 C19 -1.4(10) . . . . ?
O8 C17 C18 C19 177.7(7) . . . . ?
Nd1 C17 C18 C19 -96(9) . . . . ?
C23 C18 C19 C20 -0.3(11) . . . . ?
C17 C18 C19 C20 177.7(7) . . . . ?
C18 C19 C20 C21 1.1(13) . . . . ?
C18 C19 C20 C24 -174.0(8) . . . . ?
C19 C20 C21 C22 0.1(13) . . . . ?
C24 C20 C21 C22 175.1(9) . . . . ?
C20 C21 C22 C23 -1.9(13) . . . . ?
C20 C21 C22 C25 -179.7(9) . . . . ?
C21 C22 C23 C18 2.7(13) . . . . ?
C25 C22 C23 C18 -179.5(8) . . . . ?
C19 C18 C23 C22 -1.5(12) . . . . ?
C17 C18 C23 C22 -179.5(7) . . . . ?
C19 C20 C24 O10 170.2(12) . . . . ?
C21 C20 C24 O10 -4.8(17) . . . . ?
C19 C20 C24 O9 -9.5(14) . . . . ?
C21 C20 C24 O9 175.5(10) . . . . ?
C26 O11 C25 C22 -178.6(8) . . . . ?
C21 C22 C25 O11 -4.7(13) . . . . ?
C23 C22 C25 O11 177.5(8) . . . . ?
C25 O11 C26 C31 -5.6(14) . . . . ?
C25 O11 C26 C27 174.4(9) . . . . ?
O11 C26 C27 C28 -179.3(9) . . . . ?
C31 C26 C27 C28 0.8(15) . . . . ?
C26 C27 C28 C29 -0.4(16) . . . . ?
C27 C28 C29 C30 0.1(15) . . . . ?
C27 C28 C29 C32 176.9(10) . . . . ?
C28 C29 C30 C31 -0.2(15) . . . . ?
C32 C29 C30 C31 -176.7(10) . . . . ?
O11 C26 C31 C30 179.3(9) . . . . ?
C27 C26 C31 C30 -0.8(15) . . . . ?
C29 C30 C31 C26 0.5(15) . . . . ?
C30 C29 C32 O12 -2.5(19) . . . . ?
C28 C29 C32 O12 -179.1(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         4.430
_refine_diff_density_min         -1.307
_refine_diff_density_rms         0.182
####################################################################### 
# 
# 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_wangj0422
_database_code_depnum_ccdc_archive 'CCDC 1503916'
_audit_update_record             
;
2016-09-09 deposited with the CCDC.
2016-10-25 downloaded from the CCDC.
;
_audit_creation_date             2015-10-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C54 H43 N O21 Tb2'
_chemical_formula_sum            'C54 H43 N O21 Tb2'
_chemical_formula_weight         1359.73
_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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x+1/2, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.95347(19)
_cell_length_b                   34.1449(11)
_cell_length_c                   18.8756(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.8013(19)
_cell_angle_gamma                90.00
_cell_volume                     5114.8(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6716
_cell_measurement_temperature    295.42(10)
_cell_measurement_theta_max      28.4080
_cell_measurement_theta_min      3.4580
_exptl_absorpt_coefficient_mu    2.827
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.766
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2688
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_av_unetI/netI     0.0747
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            22969
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         3.30
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      295.42(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -50.00  -24.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -38.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  2 omega  -17.00   25.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -99.0000   30.0000 42

#__ type_ start__ end____ width___ exp.time_
  3 omega  -37.00    8.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -57.0000   30.0000 45

#__ type_ start__ end____ width___ exp.time_
  4 omega  -49.00   33.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  -19.0000   60.0000 82

#__ type_ start__ end____ width___ exp.time_
  5 omega  -70.00  -44.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      -17.1479  -77.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   37.00   97.00   1.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       20.7416  178.0000    0.0000 60
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0096494000
_diffrn_orient_matrix_UB_12      0.0141936000
_diffrn_orient_matrix_UB_13      -0.0274233000
_diffrn_orient_matrix_UB_21      0.0083317000
_diffrn_orient_matrix_UB_22      -0.0148823000
_diffrn_orient_matrix_UB_23      -0.0257365000
_diffrn_orient_matrix_UB_31      -0.0884579000
_diffrn_orient_matrix_UB_32      -0.0029449000
_diffrn_orient_matrix_UB_33      -0.0019594000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                7422
_reflns_number_total             9004
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.378
_refine_diff_density_min         -1.206
_refine_diff_density_rms         0.153
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         9004
_refine_ls_number_restraints     78
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0475
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0212P)²+16.5376P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0930
_refine_ls_wR_factor_ref         0.1010
_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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H79A,H79B} of C79, {H7AA,H7AB} of C7AA, {H70A,H70B} of
  C70, {H83A,H83B} of C83, {H69A,H69B} of C69, All C(H,H,H) groups, All O(H)
  groups
 At 1 times of:
  {H8A,H8B} of C8
2. Uiso/Uaniso restraints and constraints
Uanis(O12) \\sim Ueq, Uanis(O9) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O12) \\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O1BA) \\sim Ueq, Uanis(O1AA)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(O1AA) \\sim Ueq, Uanis(C7)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C8) \\sim Ueq, Uanis(C20) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: H8A(0.6) H8B(0.4) O9(0.6) O12(0.4)
4.a Riding coordinates:
 C8(H8A), C8(H8B)
4.b Secondary CH2 refined with riding coordinates:
 C70(H70A,H70B), C83(H83A,H83B), C69(H69A,H69B), C79(H79A,H79B), C7AA(H7AA,H7AB)
4.c Aromatic/amide H refined with riding coordinates:
 C6AA(H6AA), C2BA(H2BA), C23(H23), C24(H24), C30(H30), C37(H37), C42(H42),
 C86(H86), C64(H64), C85(H85), C2AA(H2AA), C3AA(H3AA), C5BA(H5BA), C9AA(H9AA),
 C8AA(H8AA), C7BA(H7BA), C4BA(H4BA), C17(H17), C19(H19), C11(H11), C20(H20),
 C8BA(H8BA), C4(H4), C7(H7), C3(H3)
4.d Idealised Me refined as rotating group:
 C1AA(H1AB,H1AC,H1AD), C4AA(H4AA,H4AB,H4AC)
4.e Idealised tetrahedral OH refined as rotating group:
 O1AA(H1AA)
;
_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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Tb1 Tb 0.85407(4) 0.226995(10) 0.100461(16) 0.01686(10) Uani 1 d . . . .
Tb2 Tb 0.38449(4) 0.240353(10) 0.044684(16) 0.01925(10) Uani 1 d . . . .
O3AA O 0.2800(5) 0.27773(14) 0.1317(2) 0.0225(11) Uani 1 d . . . .
C6AA C 0.4080(7) 0.30583(19) 0.2648(3) 0.0198(15) Uani 1 d . . . .
H6AA H 0.4732 0.3094 0.2262 0.024 Uiso 1 calc . . R .
O2AA O 0.6550(5) 0.27795(14) 0.0967(2) 0.0244(11) Uani 1 d . . . .
O6AA O 0.5111(6) 0.20672(14) 0.1405(2) 0.0277(11) Uani 1 d . . . .
C5AA C 0.1833(7) 0.27531(19) 0.1824(3) 0.0186(14) Uani 1 d . . . .
O18 O 0.7369(5) 0.21953(16) 0.2114(2) 0.0322(13) Uani 1 d . . . .
C2BA C 0.2971(8) 0.1960(2) 0.3833(4) 0.0249(16) Uani 1 d . . . .
H2BA H 0.2342 0.1933 0.4229 0.030 Uiso 1 calc . . R .
C23 C 0.8595(10) 0.3480(2) 0.0979(5) 0.044(2) Uani 1 d . . . .
H23 H 0.9093 0.3258 0.1187 0.053 Uiso 1 calc . . R .
C24 C 0.3242(7) 0.18772(19) 0.2586(3) 0.0191(14) Uani 1 d . . . .
H24 H 0.2796 0.1796 0.2142 0.023 Uiso 1 calc . . R .
C25 C 0.6075(9) 0.3076(2) 0.0591(4) 0.0288(17) Uani 1 d . . . .
O26 O 0.6432(6) 0.36936(16) 0.3775(3) 0.0411(14) Uani 1 d . . . .
O29 O 0.4806(6) 0.30457(16) 0.0157(3) 0.0371(13) Uani 1 d . . . .
C30 C 0.5512(7) 0.21617(18) 0.3318(3) 0.0132(13) Uani 1 d . . . .
H30 H 0.6588 0.2269 0.3366 0.016 Uiso 1 calc . . R .
C32 C 0.2162(7) 0.29453(19) 0.3796(3) 0.0179(14) Uani 1 d . . . .
C34 C 0.7922(10) 0.3894(2) 0.3869(5) 0.041(2) Uani 1 d . . . .
C36 C 0.2495(7) 0.2892(2) 0.2536(3) 0.0179(14) Uani 1 d . . . .
C37 C 0.3744(8) 0.31204(19) 0.3885(3) 0.0210(15) Uani 1 d . . . .
H37 H 0.4145 0.3203 0.4335 0.025 Uiso 1 calc . . R .
C38 C 0.5844(8) 0.2108(2) 0.2022(3) 0.0210(15) Uani 1 d . . . .
O39 O 0.8358(6) 0.15869(15) 0.1093(3) 0.0360(13) Uani 1 d . . . .
C42 C 0.1534(7) 0.28359(19) 0.3116(3) 0.0156(14) Uani 1 d . . . .
H42 H 0.0467 0.2725 0.3051 0.019 Uiso 1 calc . . R .
C44 C 0.2301(7) 0.1836(2) 0.3173(4) 0.0213(15) Uani 1 d . . . .
C46 C 0.4725(8) 0.3173(2) 0.3316(4) 0.0213(15) Uani 1 d . . . .
C65 C 0.6968(9) 0.3455(2) 0.0656(4) 0.0327(18) Uani 1 d . . . .
C70 C 0.6495(8) 0.3329(2) 0.3411(4) 0.0295(17) Uani 1 d . . . .
H70A H 0.7208 0.3145 0.3685 0.035 Uiso 1 calc . . R .
H70B H 0.6956 0.3365 0.2953 0.035 Uiso 1 calc . . R .
C71 C 0.4842(7) 0.20391(18) 0.2653(3) 0.0149(14) Uani 1 d . . . .
O72 O 1.1468(8) 0.4179(2) 0.1735(4) 0.081(2) Uani 1 d . . . .
C73 C 0.4570(7) 0.21231(19) 0.3909(3) 0.0155(14) Uani 1 d . . . .
C76 C 0.9472(11) 0.3828(3) 0.0992(6) 0.061(3) Uani 1 d . . . .
C83 C 0.0516(9) 0.1679(2) 0.3125(4) 0.0342(18) Uani 1 d . . . .
H83A H -0.0166 0.1822 0.3446 0.041 Uiso 1 calc . . R .
H83B H 0.0013 0.1708 0.2645 0.041 Uiso 1 calc . . R .
O84 O 0.0609(7) 0.1279(2) 0.3316(4) 0.070(2) Uani 1 d . . . .
C86 C 0.8660(12) 0.4160(3) 0.0731(6) 0.073(3) Uani 1 d . . . .
H86 H 0.9224 0.4399 0.0760 0.088 Uiso 1 calc . . R .
N47 N 0.7020(8) 0.1007(2) 0.1174(4) 0.0459(18) Uani 1 d . . . .
C69 C 0.5403(12) 0.0784(3) 0.1074(6) 0.064(3) Uani 1 d . . . .
H69A H 0.4752 0.0890 0.0665 0.077 Uiso 1 calc . . R .
H69B H 0.5662 0.0513 0.0970 0.077 Uiso 1 calc . . R .
C79 C 0.8477(13) 0.0811(3) 0.1522(6) 0.076(4) Uani 1 d . . . .
H79A H 0.8104 0.0641 0.1892 0.091 Uiso 1 calc . . R .
H79B H 0.9227 0.1005 0.1745 0.091 Uiso 1 calc . . R .
C64 C 0.9205(13) 0.4494(3) 0.4315(6) 0.069(3) Uani 1 d . . . .
H64 H 0.9119 0.4736 0.4537 0.082 Uiso 1 calc . . R .
C85 C 1.0836(11) 0.4012(3) 0.3739(6) 0.071(3) Uani 1 d . . . .
H85 H 1.1863 0.3931 0.3582 0.085 Uiso 1 calc . . R .
O80 O 0.7016(10) 0.4819(2) 0.0095(6) 0.113(3) Uani 1 d . . . .
C2AA C 0.9430(10) 0.3771(3) 0.3630(5) 0.052(2) Uani 1 d . . . .
H2AA H 0.9511 0.3532 0.3401 0.063 Uiso 1 calc . . R .
C3AA C 0.6182(11) 0.3793(3) 0.0384(5) 0.054(3) Uani 1 d . . . .
H3AA H 0.5093 0.3781 0.0172 0.065 Uiso 1 calc . . R .
C5BA C 0.7813(11) 0.4255(3) 0.4221(5) 0.057(3) Uani 1 d . . . .
H5BA H 0.6795 0.4333 0.4392 0.068 Uiso 1 calc . . R .
C9AA C 1.4420(13) 0.4037(3) 0.1958(6) 0.072(3) Uani 1 d . . . .
H9AA H 1.4267 0.3780 0.1806 0.086 Uiso 1 calc . . R .
C3BA C 1.3076(12) 0.4275(3) 0.1970(6) 0.063(3) Uani 1 d . . . .
C13 C 1.0736(13) 0.4373(3) 0.4077(6) 0.069(3) Uani 1 d . . . .
C0BA C 0.7042(12) 0.4148(3) 0.0432(6) 0.066(3) Uani 1 d . . . .
C16 C 1.6281(13) 0.4540(3) 0.2411(6) 0.066(3) Uani 1 d . . . .
C8AA C 1.6023(14) 0.4165(3) 0.2166(6) 0.072(3) Uani 1 d . . . .
H8AA H 1.6935 0.3997 0.2139 0.086 Uiso 1 calc . . R .
C7BA C 0.7097(10) 0.1369(2) 0.0979(4) 0.039(2) Uani 1 d . . . .
H7BA H 0.6150 0.1476 0.0737 0.047 Uiso 1 calc . . R .
C10 C -0.0854(12) 0.1088(3) 0.3437(6) 0.072(3) Uani 1 d . . . .
C4BA C -0.0707(16) 0.0681(4) 0.3496(7) 0.096(4) Uani 1 d . . . .
H4BA H 0.0336 0.0561 0.3466 0.115 Uiso 1 calc . . R .
C17 C 1.3280(16) 0.4648(4) 0.2260(7) 0.097(4) Uani 1 d . . . U
H17 H 1.2358 0.4810 0.2315 0.116 Uiso 1 calc . . R .
C19 C -0.3813(18) 0.1041(4) 0.3638(9) 0.120(5) Uani 1 d . . . U
H19 H -0.4820 0.1165 0.3724 0.144 Uiso 1 calc . . R .
O1AA O 0.4508(10) 0.4504(2) 0.0204(6) 0.111(3) Uani 1 d . . . U
H1AA H 0.4121 0.4725 0.0142 0.134 Uiso 1 calc . . GR .
C7AA C 1.1268(12) 0.3841(3) 0.1297(7) 0.086(4) Uani 1 d . . . .
H7AA H 1.1524 0.3607 0.1575 0.103 Uiso 1 calc . . R .
H7AB H 1.2031 0.3853 0.0917 0.103 Uiso 1 calc . . R .
C11 C -0.2105(17) 0.0461(4) 0.3598(8) 0.105(5) Uani 1 d . . . .
H11 H -0.2029 0.0190 0.3620 0.126 Uiso 1 calc . . R .
C0AA C 0.6150(16) 0.4520(4) 0.0228(7) 0.087(4) Uani 1 d . . . U
C14 C -0.3660(16) 0.0649(4) 0.3669(8) 0.097(4) Uani 1 d B . . .
C20 C 1.4902(16) 0.4770(4) 0.2463(7) 0.101(4) Uani 1 d . . . U
H20 H 1.5054 0.5022 0.2644 0.121 Uiso 1 calc . . R .
O1BA O 1.8336(11) 0.4995(3) 0.2859(6) 0.122(4) Uani 1 d . . . U
O6BA O 1.2287(11) 0.4941(3) 0.4441(6) 0.127(4) Uani 1 d . . . .
C8BA C 1.8004(15) 0.4665(3) 0.2600(7) 0.091(4) Uani 1 d . . . .
H8BA H 1.8885 0.4494 0.2526 0.109 Uiso 1 calc . . R .
C4 C 1.2258(16) 0.4611(4) 0.4141(8) 0.106(5) Uani 1 d . . . .
H4 H 1.3235 0.4517 0.3956 0.127 Uiso 1 calc . . R .
C1AA C 0.4363(14) 0.0794(4) 0.1688(8) 0.103(5) Uani 1 d . . . .
H1AB H 0.3428 0.0618 0.1609 0.123 Uiso 1 calc . . GR .
H1AC H 0.3951 0.1055 0.1751 0.123 Uiso 1 calc . . GR .
H1AD H 0.5029 0.0715 0.2107 0.123 Uiso 1 calc . . GR .
C4AA C 0.9435(14) 0.0571(4) 0.1007(9) 0.117(6) Uani 1 d . . . .
H4AA H 0.9831 0.0739 0.0647 0.140 Uiso 1 calc . . GR .
H4AB H 0.8702 0.0375 0.0791 0.140 Uiso 1 calc . . GR .
H4AC H 1.0377 0.0446 0.1258 0.140 Uiso 1 calc . . GR .
C7 C -0.2301(15) 0.1267(4) 0.3462(8) 0.108(4) Uani 1 d . . . U
H7 H -0.2384 0.1534 0.3369 0.130 Uiso 1 calc . . R .
C8 C -0.529(2) 0.0434(6) 0.3795(10) 0.134(6) Uani 1 d . . . U
H8A H -0.6265 0.0565 0.3896 0.134 Uiso 0.60 d A 1 R .
H8B H -0.5220 0.0197 0.4038 0.134 Uiso 0.40 d A 2 R .
O9 O -0.522(2) 0.0057(6) 0.3743(11) 0.147(7) Uani 0.60 d B 1 . U
O12 O -0.669(4) 0.0554(10) 0.3561(18) 0.165(12) Uani 0.40 d B 2 . U
O0AA O 0.0354(5) 0.26191(14) 0.1759(2) 0.0228(11) Uani 1 d . . . .
C6 C 0.5232(7) 0.22842(19) 0.4608(3) 0.0154(14) Uani 1 d . . . .
O3 O 0.4237(5) 0.23148(14) 0.5095(2) 0.0229(11) Uani 1 d . . . .
O4AA O 0.6748(5) 0.23884(16) 0.4663(2) 0.0303(12) Uani 1 d . . . .
O4 O -0.0282(6) 0.27046(16) 0.4275(3) 0.0368(14) Uani 1 d . . . .
C5 C 0.1129(9) 0.2852(2) 0.4396(3) 0.0236(16) Uani 1 d . . . .
O5AA O 0.1707(5) 0.29113(15) 0.5043(2) 0.0278(11) Uani 1 d . . . .
O1 O 1.1233(5) 0.20211(14) 0.0758(2) 0.0241(11) Uani 1 d . . . .
O2 O 0.3179(5) 0.17081(15) 0.0208(3) 0.0314(12) Uani 1 d . . . .
C3 C 0.1822(8) 0.1719(2) 0.0484(4) 0.0259(16) Uani 1 d . . . .
H3 H 0.1193 0.1489 0.0491 0.031 Uiso 1 calc . . R .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 Tb2 3.8398(4) . ?
Tb1 O2AA 2.350(4) . ?
Tb1 O18 2.362(4) . ?
Tb1 C38 3.023(6) . ?
Tb1 O39 2.343(5) . ?
Tb1 O0AA 2.293(4) 1_655 ?
Tb1 O3 2.321(4) 4_665 ?
Tb1 O5AA 2.336(4) 4_665 ?
Tb1 O1 2.378(4) . ?
Tb2 O3AA 2.279(4) . ?
Tb2 O2AA 2.638(5) . ?
Tb2 O6AA 2.316(4) . ?
Tb2 C25 2.904(8) . ?
Tb2 O29 2.397(5) . ?
Tb2 O4AA 2.269(4) 4_565 ?
Tb2 O4 2.391(5) 4_665 ?
Tb2 C5 2.911(7) 4_665 ?
Tb2 O5AA 2.674(5) 4_665 ?
Tb2 O1 2.555(4) 1_455 ?
Tb2 O2 2.468(5) . ?
O3AA C5AA 1.270(7) . ?
C6AA H6AA 0.9300 . ?
C6AA C36 1.386(8) . ?
C6AA C46 1.386(9) . ?
O2AA C25 1.280(8) . ?
O6AA C38 1.276(7) . ?
C5AA C36 1.489(9) . ?
C5AA O0AA 1.260(7) . ?
O18 C38 1.250(7) . ?
C2BA H2BA 0.9300 . ?
C2BA C44 1.389(9) . ?
C2BA C73 1.388(8) . ?
C23 H23 0.9300 . ?
C23 C65 1.395(10) . ?
C23 C76 1.378(11) . ?
C24 H24 0.9300 . ?
C24 C44 1.385(9) . ?
C24 C71 1.385(8) . ?
C25 O29 1.261(8) . ?
C25 C65 1.478(10) . ?
O26 C34 1.369(8) . ?
O26 C70 1.426(9) . ?
C30 H30 0.9300 . ?
C30 C71 1.395(8) . ?
C30 C73 1.391(8) . ?
C32 C37 1.393(9) . ?
C32 C42 1.397(8) . ?
C32 C5 1.477(9) . ?
C34 C2AA 1.374(11) . ?
C34 C5BA 1.407(12) . ?
C36 C42 1.390(8) . ?
C37 H37 0.9300 . ?
C37 C46 1.381(9) . ?
C38 C71 1.495(8) . ?
O39 C7BA 1.256(9) . ?
C42 H42 0.9300 . ?
C44 C83 1.514(9) . ?
C46 C70 1.504(8) . ?
C65 C3AA 1.394(11) . ?
C70 H70A 0.9700 . ?
C70 H70B 0.9700 . ?
O72 C3BA 1.365(10) . ?
O72 C7AA 1.425(12) . ?
C73 C6 1.492(8) . ?
C76 C86 1.380(12) . ?
C76 C7AA 1.505(12) . ?
C83 H83A 0.9700 . ?
C83 H83B 0.9700 . ?
C83 O84 1.413(9) . ?
O84 C10 1.366(11) . ?
C86 H86 0.9300 . ?
C86 C0BA 1.371(12) . ?
N47 C69 1.496(10) . ?
N47 C79 1.457(11) . ?
N47 C7BA 1.291(10) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C1AA 1.469(15) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C4AA 1.516(16) . ?
C64 H64 0.9300 . ?
C64 C5BA 1.377(12) . ?
C64 C13 1.389(14) . ?
C85 H85 0.9300 . ?
C85 C2AA 1.393(12) . ?
C85 C13 1.393(14) . ?
O80 C0AA 1.267(14) . ?
C2AA H2AA 0.9300 . ?
C3AA H3AA 0.9300 . ?
C3AA C0BA 1.391(13) . ?
C5BA H5BA 0.9300 . ?
C9AA H9AA 0.9300 . ?
C9AA C3BA 1.343(13) . ?
C9AA C8AA 1.380(13) . ?
C3BA C17 1.392(14) . ?
C13 C4 1.456(14) . ?
C0BA C0AA 1.494(14) . ?
C16 C8AA 1.373(14) . ?
C16 C20 1.357(15) . ?
C16 C8BA 1.457(14) . ?
C8AA H8AA 0.9300 . ?
C7BA H7BA 0.9300 . ?
C10 C4BA 1.398(15) . ?
C10 C7 1.305(15) . ?
C4BA H4BA 0.9300 . ?
C4BA C11 1.366(15) . ?
C17 H17 0.9300 . ?
C17 C20 1.385(15) . ?
C19 H19 0.9300 . ?
C19 C14 1.344(17) . ?
C19 C7 1.485(17) . ?
O1AA H1AA 0.8200 . ?
O1AA C0AA 1.305(13) . ?
C7AA H7AA 0.9700 . ?
C7AA H7AB 0.9700 . ?
C11 H11 0.9300 . ?
C11 C14 1.407(17) . ?
C14 C8 1.519(19) . ?
C20 H20 0.9300 . ?
O1BA C8BA 1.249(13) . ?
O6BA C4 1.260(15) . ?
C8BA H8BA 0.9300 . ?
C4 H4 0.9300 . ?
C1AA H1AB 0.9600 . ?
C1AA H1AC 0.9600 . ?
C1AA H1AD 0.9600 . ?
C4AA H4AA 0.9600 . ?
C4AA H4AB 0.9600 . ?
C4AA H4AC 0.9600 . ?
C7 H7 0.9300 . ?
C8 H8A 0.9300 . ?
C8 H8B 0.9300 . ?
C8 O9 1.29(2) . ?
C8 O12 1.25(3) . ?
O9 H8B 0.7312 . ?
O12 H8A 0.7004 . ?
O0AA Tb1 2.293(4) 1_455 ?
C6 O3 1.257(7) . ?
C6 O4AA 1.255(7) . ?
O3 Tb1 2.321(4) 4_566 ?
O4AA Tb2 2.269(4) 4_666 ?
O4 Tb2 2.391(5) 4_566 ?
O4 C5 1.237(8) . ?
C5 Tb2 2.911(7) 4_566 ?
C5 O5AA 1.292(7) . ?
O5AA Tb1 2.336(4) 4_566 ?
O5AA Tb2 2.674(5) 4_566 ?
O1 Tb2 2.555(4) 1_655 ?
O1 C3 1.259(8) 1_655 ?
O2 C3 1.229(8) . ?
C3 O1 1.259(8) 1_455 ?
C3 H3 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2AA Tb1 Tb2 42.50(11) . . ?
O2AA Tb1 O18 78.59(16) . . ?
O2AA Tb1 C38 69.48(16) . . ?
O2AA Tb1 O1 150.70(16) . . ?
O18 Tb1 Tb2 79.77(11) . . ?
O18 Tb1 C38 22.88(16) . . ?
O18 Tb1 O1 123.25(16) . . ?
C38 Tb1 Tb2 58.53(12) . . ?
O39 Tb1 Tb2 94.24(11) . . ?
O39 Tb1 O2AA 133.95(16) . . ?
O39 Tb1 O18 78.44(18) . . ?
O39 Tb1 C38 73.94(18) . . ?
O39 Tb1 O1 73.69(16) . . ?
O0AA Tb1 Tb2 131.98(11) 1_655 . ?
O0AA Tb1 O2AA 91.64(16) 1_655 . ?
O0AA Tb1 O18 76.95(16) 1_655 . ?
O0AA Tb1 C38 98.26(17) 1_655 . ?
O0AA Tb1 O39 120.85(17) 1_655 . ?
O0AA Tb1 O3 88.32(16) 1_655 4_665 ?
O0AA Tb1 O5AA 162.79(17) 1_655 4_665 ?
O0AA Tb1 O1 76.70(15) 1_655 . ?
O3 Tb1 Tb2 90.00(10) 4_665 . ?
O3 Tb1 O2AA 73.67(15) 4_665 . ?
O3 Tb1 O18 148.11(17) 4_665 . ?
O3 Tb1 C38 142.68(16) 4_665 . ?
O3 Tb1 O39 132.79(17) 4_665 . ?
O3 Tb1 O5AA 75.77(15) 4_665 4_665 ?
O3 Tb1 O1 79.13(15) 4_665 . ?
O5AA Tb1 Tb2 43.32(11) 4_665 . ?
O5AA Tb1 O2AA 77.77(17) 4_665 . ?
O5AA Tb1 O18 113.46(15) 4_665 . ?
O5AA Tb1 C38 90.75(16) 4_665 . ?
O5AA Tb1 O39 75.70(18) 4_665 . ?
O5AA Tb1 O1 106.07(16) 4_665 . ?
O1 Tb1 Tb2 149.39(11) . . ?
O1 Tb1 C38 138.16(17) . . ?
O3AA Tb2 Tb1 105.29(10) . . ?
O3AA Tb2 O2AA 77.69(14) . . ?
O3AA Tb2 O6AA 82.86(16) . . ?
O3AA Tb2 C25 74.89(17) . . ?
O3AA Tb2 O29 77.82(17) . . ?
O3AA Tb2 O4 153.51(17) . 4_665 ?
O3AA Tb2 C5 158.82(17) . 4_665 ?
O3AA Tb2 O5AA 142.06(14) . 4_665 ?
O3AA Tb2 O1 77.28(15) . 1_455 ?
O3AA Tb2 O2 125.89(16) . . ?
O2AA Tb2 Tb1 37.01(10) . . ?
O2AA Tb2 C25 26.14(17) . . ?
O2AA Tb2 C5 82.48(16) . 4_665 ?
O2AA Tb2 O5AA 67.24(14) . 4_665 ?
O6AA Tb2 Tb1 50.37(12) . . ?
O6AA Tb2 O2AA 69.44(15) . . ?
O6AA Tb2 C25 95.03(19) . . ?
O6AA Tb2 O29 120.19(17) . . ?
O6AA Tb2 O4 120.54(16) . 4_665 ?
O6AA Tb2 C5 97.17(18) . 4_665 ?
O6AA Tb2 O5AA 71.88(15) . 4_665 ?
O6AA Tb2 O1 83.42(15) . 1_455 ?
O6AA Tb2 O2 75.09(16) . . ?
C25 Tb2 Tb1 59.42(15) . . ?
C25 Tb2 C5 84.03(18) . 4_665 ?
O29 Tb2 Tb1 81.49(12) . . ?
O29 Tb2 O2AA 51.33(15) . . ?
O29 Tb2 C25 25.28(18) . . ?
O29 Tb2 C5 84.03(18) . 4_665 ?
O29 Tb2 O5AA 90.70(16) . 4_665 ?
O29 Tb2 O1 142.78(16) . 1_455 ?
O29 Tb2 O2 154.99(17) . . ?
O4AA Tb2 Tb1 151.10(11) 4_565 . ?
O4AA Tb2 O3AA 90.40(16) 4_565 . ?
O4AA Tb2 O2AA 129.52(17) 4_565 . ?
O4AA Tb2 O6AA 158.04(16) 4_565 . ?
O4AA Tb2 C25 103.4(2) 4_565 . ?
O4AA Tb2 O29 78.27(18) 4_565 . ?
O4AA Tb2 O4 71.99(16) 4_565 4_665 ?
O4AA Tb2 C5 96.56(18) 4_565 4_665 ?
O4AA Tb2 O5AA 122.86(15) 4_565 4_665 ?
O4AA Tb2 O1 74.70(15) 4_565 1_455 ?
O4AA Tb2 O2 92.42(17) 4_565 . ?
O4 Tb2 Tb1 84.18(11) 4_665 . ?
O4 Tb2 O2AA 98.05(16) 4_665 . ?
O4 Tb2 C25 89.76(19) 4_665 . ?
O4 Tb2 O29 79.27(19) 4_665 . ?
O4 Tb2 C5 24.57(17) 4_665 4_665 ?
O4 Tb2 O5AA 50.88(14) 4_665 4_665 ?
O4 Tb2 O1 115.09(17) 4_665 1_455 ?
O4 Tb2 O2 75.77(18) 4_665 . ?
C5 Tb2 Tb1 60.77(13) 4_665 . ?
O5AA Tb2 Tb1 36.82(9) 4_665 . ?
O5AA Tb2 C25 79.54(17) 4_665 . ?
O5AA Tb2 C5 26.31(16) 4_665 4_665 ?
O1 Tb2 Tb1 131.86(10) 1_455 . ?
O1 Tb2 O2AA 144.95(14) 1_455 . ?
O1 Tb2 C25 152.09(16) 1_455 . ?
O1 Tb2 C5 123.85(17) 1_455 4_665 ?
O1 Tb2 O5AA 125.50(15) 1_455 4_665 ?
O2 Tb2 Tb1 97.41(10) . . ?
O2 Tb2 O2AA 134.12(14) . . ?
O2 Tb2 C25 154.24(17) . . ?
O2 Tb2 C5 73.93(17) . 4_665 ?
O2 Tb2 O5AA 74.79(15) . 4_665 ?
O2 Tb2 O1 51.85(15) . 1_455 ?
C5AA O3AA Tb2 140.8(4) . . ?
C36 C6AA H6AA 118.9 . . ?
C36 C6AA C46 122.2(6) . . ?
C46 C6AA H6AA 118.9 . . ?
Tb1 O2AA Tb2 100.49(17) . . ?
C25 O2AA Tb1 140.9(4) . . ?
C25 O2AA Tb2 88.6(4) . . ?
C38 O6AA Tb2 143.9(5) . . ?
O3AA C5AA C36 117.7(5) . . ?
O0AA C5AA O3AA 124.0(6) . . ?
O0AA C5AA C36 118.3(6) . . ?
C38 O18 Tb1 109.8(4) . . ?
C44 C2BA H2BA 119.7 . . ?
C73 C2BA H2BA 119.7 . . ?
C73 C2BA C44 120.6(6) . . ?
C65 C23 H23 119.6 . . ?
C76 C23 H23 119.6 . . ?
C76 C23 C65 120.9(8) . . ?
C44 C24 H24 119.7 . . ?
C71 C24 H24 119.7 . . ?
C71 C24 C44 120.6(6) . . ?
O2AA C25 Tb2 65.3(4) . . ?
O2AA C25 C65 121.6(6) . . ?
O29 C25 Tb2 54.3(4) . . ?
O29 C25 O2AA 119.3(7) . . ?
O29 C25 C65 119.1(7) . . ?
C65 C25 Tb2 171.1(5) . . ?
C34 O26 C70 116.1(6) . . ?
C25 O29 Tb2 100.4(5) . . ?
C71 C30 H30 120.0 . . ?
C73 C30 H30 120.0 . . ?
C73 C30 C71 120.0(5) . . ?
C37 C32 C42 119.4(6) . . ?
C37 C32 C5 123.0(6) . . ?
C42 C32 C5 117.6(6) . . ?
O26 C34 C2AA 125.0(8) . . ?
O26 C34 C5BA 114.8(8) . . ?
C2AA C34 C5BA 120.2(7) . . ?
C6AA C36 C5AA 122.1(6) . . ?
C6AA C36 C42 118.6(6) . . ?
C42 C36 C5AA 119.2(5) . . ?
C32 C37 H37 119.5 . . ?
C46 C37 C32 121.0(6) . . ?
C46 C37 H37 119.5 . . ?
O6AA C38 Tb1 74.9(4) . . ?
O6AA C38 C71 118.3(6) . . ?
O18 C38 Tb1 47.3(3) . . ?
O18 C38 O6AA 122.2(6) . . ?
O18 C38 C71 119.4(6) . . ?
C71 C38 Tb1 166.7(4) . . ?
C7BA O39 Tb1 129.1(5) . . ?
C32 C42 H42 119.8 . . ?
C36 C42 C32 120.3(5) . . ?
C36 C42 H42 119.8 . . ?
C2BA C44 C83 117.6(6) . . ?
C24 C44 C2BA 119.4(6) . . ?
C24 C44 C83 122.9(6) . . ?
C6AA C46 C70 119.7(6) . . ?
C37 C46 C6AA 118.5(6) . . ?
C37 C46 C70 121.7(6) . . ?
C23 C65 C25 121.0(7) . . ?
C3AA C65 C23 119.5(8) . . ?
C3AA C65 C25 119.5(7) . . ?
O26 C70 C46 107.6(5) . . ?
O26 C70 H70A 110.2 . . ?
O26 C70 H70B 110.2 . . ?
C46 C70 H70A 110.2 . . ?
C46 C70 H70B 110.2 . . ?
H70A C70 H70B 108.5 . . ?
C24 C71 C30 119.7(5) . . ?
C24 C71 C38 121.7(6) . . ?
C30 C71 C38 118.5(5) . . ?
C3BA O72 C7AA 116.6(8) . . ?
C2BA C73 C30 119.6(6) . . ?
C2BA C73 C6 120.5(5) . . ?
C30 C73 C6 119.8(5) . . ?
C23 C76 C86 118.6(8) . . ?
C23 C76 C7AA 119.9(8) . . ?
C86 C76 C7AA 121.5(9) . . ?
C44 C83 H83A 110.3 . . ?
C44 C83 H83B 110.3 . . ?
H83A C83 H83B 108.6 . . ?
O84 C83 C44 107.0(6) . . ?
O84 C83 H83A 110.3 . . ?
O84 C83 H83B 110.3 . . ?
C10 O84 C83 118.3(7) . . ?
C76 C86 H86 119.1 . . ?
C0BA C86 C76 121.7(9) . . ?
C0BA C86 H86 119.1 . . ?
C79 N47 C69 118.2(7) . . ?
C7BA N47 C69 120.6(7) . . ?
C7BA N47 C79 121.2(7) . . ?
N47 C69 H69A 108.7 . . ?
N47 C69 H69B 108.7 . . ?
H69A C69 H69B 107.6 . . ?
C1AA C69 N47 114.4(9) . . ?
C1AA C69 H69A 108.7 . . ?
C1AA C69 H69B 108.7 . . ?
N47 C79 H79A 109.2 . . ?
N47 C79 H79B 109.2 . . ?
N47 C79 C4AA 112.3(10) . . ?
H79A C79 H79B 107.9 . . ?
C4AA C79 H79A 109.2 . . ?
C4AA C79 H79B 109.2 . . ?
C5BA C64 H64 120.1 . . ?
C5BA C64 C13 119.8(10) . . ?
C13 C64 H64 120.1 . . ?
C2AA C85 H85 119.3 . . ?
C13 C85 H85 119.3 . . ?
C13 C85 C2AA 121.4(10) . . ?
C34 C2AA C85 118.9(10) . . ?
C34 C2AA H2AA 120.6 . . ?
C85 C2AA H2AA 120.6 . . ?
C65 C3AA H3AA 120.4 . . ?
C0BA C3AA C65 119.3(8) . . ?
C0BA C3AA H3AA 120.4 . . ?
C34 C5BA H5BA 119.8 . . ?
C64 C5BA C34 120.5(9) . . ?
C64 C5BA H5BA 119.8 . . ?
C3BA C9AA H9AA 119.1 . . ?
C3BA C9AA C8AA 121.7(10) . . ?
C8AA C9AA H9AA 119.1 . . ?
O72 C3BA C17 115.4(10) . . ?
C9AA C3BA O72 125.5(10) . . ?
C9AA C3BA C17 119.1(10) . . ?
C64 C13 C85 119.3(9) . . ?
C64 C13 C4 123.3(11) . . ?
C85 C13 C4 117.4(11) . . ?
C86 C0BA C3AA 119.9(9) . . ?
C86 C0BA C0AA 119.7(9) . . ?
C3AA C0BA C0AA 120.0(9) . . ?
C8AA C16 C8BA 118.2(10) . . ?
C20 C16 C8AA 117.4(10) . . ?
C20 C16 C8BA 124.4(11) . . ?
C9AA C8AA H8AA 119.8 . . ?
C16 C8AA C9AA 120.4(11) . . ?
C16 C8AA H8AA 119.8 . . ?
O39 C7BA N47 124.8(8) . . ?
O39 C7BA H7BA 117.6 . . ?
N47 C7BA H7BA 117.6 . . ?
O84 C10 C4BA 114.8(10) . . ?
C7 C10 O84 123.1(11) . . ?
C7 C10 C4BA 122.0(11) . . ?
C10 C4BA H4BA 120.2 . . ?
C11 C4BA C10 119.5(13) . . ?
C11 C4BA H4BA 120.2 . . ?
C3BA C17 H17 121.1 . . ?
C20 C17 C3BA 117.8(12) . . ?
C20 C17 H17 121.1 . . ?
C14 C19 H19 121.5 . . ?
C14 C19 C7 117.0(13) . . ?
C7 C19 H19 121.5 . . ?
C0AA O1AA H1AA 109.5 . . ?
O72 C7AA C76 108.1(8) . . ?
O72 C7AA H7AA 110.1 . . ?
O72 C7AA H7AB 110.1 . . ?
C76 C7AA H7AA 110.1 . . ?
C76 C7AA H7AB 110.1 . . ?
H7AA C7AA H7AB 108.4 . . ?
C4BA C11 H11 120.3 . . ?
C4BA C11 C14 119.5(13) . . ?
C14 C11 H11 120.3 . . ?
O80 C0AA C0BA 118.8(11) . . ?
O80 C0AA O1AA 125.6(11) . . ?
O1AA C0AA C0BA 115.6(11) . . ?
C19 C14 C11 121.8(12) . . ?
C19 C14 C8 114.4(15) . . ?
C11 C14 C8 123.9(14) . . ?
C16 C20 C17 123.3(12) . . ?
C16 C20 H20 118.4 . . ?
C17 C20 H20 118.4 . . ?
C16 C8BA H8BA 119.0 . . ?
O1BA C8BA C16 122.0(12) . . ?
O1BA C8BA H8BA 119.0 . . ?
C13 C4 H4 119.1 . . ?
O6BA C4 C13 121.8(14) . . ?
O6BA C4 H4 119.1 . . ?
C69 C1AA H1AB 109.5 . . ?
C69 C1AA H1AC 109.5 . . ?
C69 C1AA H1AD 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AB C1AA H1AD 109.5 . . ?
H1AC C1AA H1AD 109.5 . . ?
C79 C4AA H4AA 109.5 . . ?
C79 C4AA H4AB 109.5 . . ?
C79 C4AA H4AC 109.5 . . ?
H4AA C4AA H4AB 109.5 . . ?
H4AA C4AA H4AC 109.5 . . ?
H4AB C4AA H4AC 109.5 . . ?
C10 C7 C19 119.6(13) . . ?
C10 C7 H7 120.2 . . ?
C19 C7 H7 120.2 . . ?
C14 C8 H8A 122.1 . . ?
C14 C8 H8B 118.6 . . ?
H8A C8 H8B 109.8 . . ?
O9 C8 C14 115.6(18) . . ?
O9 C8 H8A 122.2 . . ?
O9 C8 H8B 33.8 . . ?
O12 C8 C14 123(2) . . ?
O12 C8 H8A 33.7 . . ?
O12 C8 H8B 118.8 . . ?
O12 C8 O9 110(2) . . ?
C8 O9 H8B 45.0 . . ?
C8 O12 H8A 47.5 . . ?
C5AA O0AA Tb1 142.5(4) . 1_455 ?
O3 C6 C73 118.4(5) . . ?
O4AA C6 C73 117.3(5) . . ?
O4AA C6 O3 124.3(6) . . ?
C6 O3 Tb1 141.7(4) . 4_566 ?
C6 O4AA Tb2 143.5(4) . 4_666 ?
C5 O4 Tb2 102.0(4) . 4_566 ?
C32 C5 Tb2 172.3(5) . 4_566 ?
O4 C5 Tb2 53.4(3) . 4_566 ?
O4 C5 C32 119.4(6) . . ?
O4 C5 O5AA 120.0(6) . . ?
O5AA C5 Tb2 66.5(3) . 4_566 ?
O5AA C5 C32 120.6(6) . . ?
Tb1 O5AA Tb2 99.86(16) 4_566 4_566 ?
C5 O5AA Tb1 149.1(4) . 4_566 ?
C5 O5AA Tb2 87.1(4) . 4_566 ?
Tb1 O1 Tb2 128.2(2) . 1_655 ?
C3 O1 Tb1 137.6(4) 1_655 . ?
C3 O1 Tb2 89.7(4) 1_655 1_655 ?
C3 O2 Tb2 94.5(4) . . ?
O1 C3 H3 118.0 1_455 . ?
O2 C3 O1 124.0(7) . 1_455 ?
O2 C3 H3 118.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Tb1 Tb2 O3AA C5AA -109.9(6) . . . . ?
Tb1 Tb2 O2AA C25 141.7(4) . . . . ?
Tb1 Tb2 O6AA C38 77.4(7) . . . . ?
Tb1 Tb2 C25 O2AA -25.7(3) . . . . ?
Tb1 Tb2 C25 O29 148.1(4) . . . . ?
Tb1 Tb2 C25 C65 -168(3) . . . . ?
Tb1 Tb2 O29 C25 -27.4(4) . . . . ?
Tb1 Tb2 O2 C3 138.6(4) . . . . ?
Tb1 O2AA C25 Tb2 105.0(6) . . . . ?
Tb1 O2AA C25 O29 99.2(8) . . . . ?
Tb1 O2AA C25 C65 -81.4(9) . . . . ?
Tb1 O18 C38 O6AA 0.6(8) . . . . ?
Tb1 O18 C38 C71 178.9(5) . . . . ?
Tb1 C38 C71 C24 -165.1(16) . . . . ?
Tb1 C38 C71 C30 18(2) . . . . ?
Tb1 O39 C7BA N47 -165.3(6) . . . . ?
Tb2 Tb1 O2AA C25 -100.8(8) . . . . ?
Tb2 Tb1 O18 C38 20.5(4) . . . . ?
Tb2 Tb1 C38 O6AA 24.3(3) . . . . ?
Tb2 Tb1 C38 O18 -156.2(5) . . . . ?
Tb2 Tb1 C38 C71 -160(2) . . . . ?
Tb2 Tb1 O39 C7BA 0.5(7) . . . . ?
Tb2 Tb1 O1 Tb2 109.7(2) . . . 1_655 ?
Tb2 Tb1 O1 C3 -38.6(8) . . . 1_655 ?
Tb2 O3AA C5AA C36 128.0(6) . . . . ?
Tb2 O3AA C5AA O0AA -52.0(10) . . . . ?
Tb2 O2AA C25 O29 -5.8(6) . . . . ?
Tb2 O2AA C25 C65 173.6(6) . . . . ?
Tb2 O6AA C38 Tb1 -81.3(6) . . . . ?
Tb2 O6AA C38 O18 -81.7(9) . . . . ?
Tb2 O6AA C38 C71 100.0(8) . . . . ?
Tb2 C25 C65 C23 157(3) . . . . ?
Tb2 C25 C65 C3AA -24(4) . . . . ?
Tb2 O4 C5 C32 176.7(5) 4_566 . . . ?
Tb2 O4 C5 O5AA -1.1(8) 4_566 . . . ?
Tb2 C5 O5AA Tb1 104.5(8) 4_566 . . 4_566 ?
Tb2 O2 C3 O1 0.5(7) . . . 1_455 ?
O3AA Tb2 O2AA Tb1 137.54(18) . . . . ?
O3AA Tb2 O2AA C25 -80.7(4) . . . . ?
O3AA Tb2 O6AA C38 -39.3(7) . . . . ?
O3AA Tb2 C25 O2AA 92.8(4) . . . . ?
O3AA Tb2 C25 O29 -93.4(4) . . . . ?
O3AA Tb2 C25 C65 -50(3) . . . . ?
O3AA Tb2 O29 C25 80.4(4) . . . . ?
O3AA Tb2 O2 C3 23.7(4) . . . . ?
O3AA C5AA C36 C6AA 2.7(10) . . . . ?
O3AA C5AA C36 C42 -173.9(6) . . . . ?
O3AA C5AA O0AA Tb1 13.8(11) . . . 1_455 ?
C6AA C36 C42 C32 0.0(10) . . . . ?
C6AA C46 C70 O26 128.3(7) . . . . ?
O2AA Tb1 Tb2 O3AA -43.1(2) . . . . ?
O2AA Tb1 Tb2 O6AA -110.0(2) . . . . ?
O2AA Tb1 Tb2 C25 18.5(2) . . . . ?
O2AA Tb1 Tb2 O29 31.7(2) . . . . ?
O2AA Tb1 Tb2 O4AA 77.5(3) . . . 4_565 ?
O2AA Tb1 Tb2 O4 111.7(2) . . . 4_665 ?
O2AA Tb1 Tb2 C5 119.6(2) . . . 4_665 ?
O2AA Tb1 Tb2 O5AA 134.4(2) . . . 4_665 ?
O2AA Tb1 Tb2 O1 -129.6(2) . . . 1_455 ?
O2AA Tb1 Tb2 O2 -173.56(19) . . . . ?
O2AA Tb1 O18 C38 63.8(5) . . . . ?
O2AA Tb1 C38 O6AA 70.4(4) . . . . ?
O2AA Tb1 C38 O18 -110.1(5) . . . . ?
O2AA Tb1 C38 C71 -114(2) . . . . ?
O2AA Tb1 O39 C7BA 17.6(8) . . . . ?
O2AA Tb1 O1 Tb2 16.6(5) . . . 1_655 ?
O2AA Tb1 O1 C3 -131.7(6) . . . 1_655 ?
O2AA Tb2 O3AA C5AA -134.9(6) . . . . ?
O2AA Tb2 O6AA C38 40.2(7) . . . . ?
O2AA Tb2 C25 O29 173.7(6) . . . . ?
O2AA Tb2 C25 C65 -142(3) . . . . ?
O2AA Tb2 O29 C25 -3.5(4) . . . . ?
O2AA Tb2 O2 C3 133.2(4) . . . . ?
O2AA C25 O29 Tb2 6.5(7) . . . . ?
O2AA C25 C65 C23 17.4(11) . . . . ?
O2AA C25 C65 C3AA -163.4(7) . . . . ?
O6AA Tb2 O3AA C5AA -64.4(6) . . . . ?
O6AA Tb2 O2AA Tb1 50.63(16) . . . . ?
O6AA Tb2 O2AA C25 -167.6(4) . . . . ?
O6AA Tb2 C25 O2AA 11.6(4) . . . . ?
O6AA Tb2 C25 O29 -174.6(4) . . . . ?
O6AA Tb2 C25 C65 -131(3) . . . . ?
O6AA Tb2 O29 C25 6.2(5) . . . . ?
O6AA Tb2 O2 C3 93.1(4) . . . . ?
O6AA C38 C71 C24 9.8(10) . . . . ?
O6AA C38 C71 C30 -166.7(6) . . . . ?
C5AA C36 C42 C32 176.7(6) . . . . ?
O18 Tb1 Tb2 O3AA 41.09(18) . . . . ?
O18 Tb1 Tb2 O2AA 84.2(2) . . . . ?
O18 Tb1 Tb2 O6AA -25.7(2) . . . . ?
O18 Tb1 Tb2 C25 102.7(2) . . . . ?
O18 Tb1 Tb2 O29 115.90(18) . . . . ?
O18 Tb1 Tb2 O4AA 161.8(3) . . . 4_565 ?
O18 Tb1 Tb2 O4 -164.12(19) . . . 4_665 ?
O18 Tb1 Tb2 C5 -156.2(2) . . . 4_665 ?
O18 Tb1 Tb2 O5AA -141.4(2) . . . 4_665 ?
O18 Tb1 Tb2 O1 -45.37(19) . . . 1_455 ?
O18 Tb1 Tb2 O2 -89.34(17) . . . . ?
O18 Tb1 O2AA Tb2 -87.25(17) . . . . ?
O18 Tb1 O2AA C25 171.9(8) . . . . ?
O18 Tb1 C38 O6AA -179.5(7) . . . . ?
O18 Tb1 C38 C71 -4.2(17) . . . . ?
O18 Tb1 O39 C7BA 79.1(7) . . . . ?
O18 Tb1 O1 Tb2 -116.6(2) . . . 1_655 ?
O18 Tb1 O1 C3 95.1(7) . . . 1_655 ?
O18 C38 C71 C24 -168.6(6) . . . . ?
O18 C38 C71 C30 14.9(9) . . . . ?
C2BA C44 C83 O84 -84.5(8) . . . . ?
C2BA C73 C6 O3 -9.2(9) . . . . ?
C2BA C73 C6 O4AA 172.4(6) . . . . ?
C23 C65 C3AA C0BA 0.7(14) . . . . ?
C23 C76 C86 C0BA -3.2(18) . . . . ?
C23 C76 C7AA O72 -136.0(10) . . . . ?
C24 C44 C83 O84 98.7(8) . . . . ?
C25 Tb2 O3AA C5AA -161.6(7) . . . . ?
C25 Tb2 O2AA Tb1 -141.7(4) . . . . ?
C25 Tb2 O6AA C38 34.7(7) . . . . ?
C25 Tb2 O2 C3 163.0(4) . . . . ?
C25 C65 C3AA C0BA -178.5(9) . . . . ?
O26 C34 C2AA C85 177.5(8) . . . . ?
O26 C34 C5BA C64 -176.6(8) . . . . ?
O29 Tb2 O3AA C5AA 172.5(6) . . . . ?
O29 Tb2 O2AA Tb1 -138.3(2) . . . . ?
O29 Tb2 O2AA C25 3.4(4) . . . . ?
O29 Tb2 O6AA C38 32.1(8) . . . . ?
O29 Tb2 C25 O2AA -173.7(6) . . . . ?
O29 Tb2 C25 C65 44(3) . . . . ?
O29 Tb2 O2 C3 -135.6(5) . . . . ?
O29 C25 C65 C23 -163.1(7) . . . . ?
O29 C25 C65 C3AA 16.0(11) . . . . ?
C30 C73 C6 O3 166.3(6) . . . . ?
C30 C73 C6 O4AA -12.2(9) . . . . ?
C32 C37 C46 C6AA 1.9(10) . . . . ?
C32 C37 C46 C70 -174.5(6) . . . . ?
C32 C5 O5AA Tb1 -72.3(11) . . . 4_566 ?
C32 C5 O5AA Tb2 -176.8(6) . . . 4_566 ?
C34 O26 C70 C46 -175.8(6) . . . . ?
C36 C6AA C46 C37 -0.2(10) . . . . ?
C36 C6AA C46 C70 176.2(6) . . . . ?
C36 C5AA O0AA Tb1 -166.1(5) . . . 1_455 ?
C37 C32 C42 C36 1.6(10) . . . . ?
C37 C32 C5 Tb2 -161(3) . . . 4_566 ?
C37 C32 C5 O4 178.3(7) . . . . ?
C37 C32 C5 O5AA -3.9(10) . . . . ?
C37 C46 C70 O26 -55.4(9) . . . . ?
C38 Tb1 Tb2 O3AA 50.3(2) . . . . ?
C38 Tb1 Tb2 O2AA 93.4(2) . . . . ?
C38 Tb1 Tb2 O6AA -16.5(2) . . . . ?
C38 Tb1 Tb2 C25 111.9(2) . . . . ?
C38 Tb1 Tb2 O29 125.1(2) . . . . ?
C38 Tb1 Tb2 O4AA 170.9(3) . . . 4_565 ?
C38 Tb1 Tb2 O4 -154.9(2) . . . 4_665 ?
C38 Tb1 Tb2 C5 -147.0(2) . . . 4_665 ?
C38 Tb1 Tb2 O5AA -132.2(2) . . . 4_665 ?
C38 Tb1 Tb2 O1 -36.2(2) . . . 1_455 ?
C38 Tb1 Tb2 O2 -80.15(19) . . . . ?
C38 Tb1 O2AA Tb2 -65.38(17) . . . . ?
C38 Tb1 O2AA C25 -166.2(8) . . . . ?
C38 Tb1 O39 C7BA 56.0(7) . . . . ?
C38 Tb1 O1 Tb2 -139.8(2) . . . 1_655 ?
C38 Tb1 O1 C3 72.0(7) . . . 1_655 ?
O39 Tb1 Tb2 O3AA 118.52(18) . . . . ?
O39 Tb1 Tb2 O2AA 161.7(2) . . . . ?
O39 Tb1 Tb2 O6AA 51.7(2) . . . . ?
O39 Tb1 Tb2 C25 -179.9(2) . . . . ?
O39 Tb1 Tb2 O29 -166.67(18) . . . . ?
O39 Tb1 Tb2 O4AA -120.8(3) . . . 4_565 ?
O39 Tb1 Tb2 O4 -86.68(19) . . . 4_665 ?
O39 Tb1 Tb2 C5 -78.8(2) . . . 4_665 ?
O39 Tb1 Tb2 O5AA -63.9(2) . . . 4_665 ?
O39 Tb1 Tb2 O1 32.1(2) . . . 1_455 ?
O39 Tb1 Tb2 O2 -11.90(18) . . . . ?
O39 Tb1 O2AA Tb2 -25.8(3) . . . . ?
O39 Tb1 O2AA C25 -126.7(7) . . . . ?
O39 Tb1 O18 C38 -76.0(5) . . . . ?
O39 Tb1 C38 O6AA -81.1(4) . . . . ?
O39 Tb1 C38 O18 98.4(5) . . . . ?
O39 Tb1 C38 C71 94(2) . . . . ?
O39 Tb1 O1 Tb2 179.6(3) . . . 1_655 ?
O39 Tb1 O1 C3 31.3(6) . . . 1_655 ?
C42 C32 C37 C46 -2.5(10) . . . . ?
C42 C32 C5 Tb2 16(4) . . . 4_566 ?
C42 C32 C5 O4 -4.4(10) . . . . ?
C42 C32 C5 O5AA 173.4(6) . . . . ?
C44 C2BA C73 C30 -0.3(10) . . . . ?
C44 C2BA C73 C6 175.2(6) . . . . ?
C44 C24 C71 C30 0.0(10) . . . . ?
C44 C24 C71 C38 -176.4(6) . . . . ?
C44 C83 O84 C10 168.5(8) . . . . ?
C46 C6AA C36 C5AA -177.3(6) . . . . ?
C46 C6AA C36 C42 -0.6(10) . . . . ?
C65 C23 C76 C86 5.2(16) . . . . ?
C65 C23 C76 C7AA -175.7(10) . . . . ?
C65 C25 O29 Tb2 -172.9(5) . . . . ?
C65 C3AA C0BA C86 1.4(17) . . . . ?
C65 C3AA C0BA C0AA -172.2(10) . . . . ?
C70 O26 C34 C2AA 1.0(12) . . . . ?
C70 O26 C34 C5BA 179.2(7) . . . . ?
C71 C24 C44 C2BA 0.3(10) . . . . ?
C71 C24 C44 C83 176.9(6) . . . . ?
C71 C30 C73 C2BA 0.5(10) . . . . ?
C71 C30 C73 C6 -175.0(6) . . . . ?
O72 C3BA C17 C20 -175.8(12) . . . . ?
C73 C2BA C44 C24 -0.1(10) . . . . ?
C73 C2BA C44 C83 -177.0(6) . . . . ?
C73 C30 C71 C24 -0.4(9) . . . . ?
C73 C30 C71 C38 176.2(6) . . . . ?
C73 C6 O3 Tb1 -140.1(5) . . . 4_566 ?
C73 C6 O4AA Tb2 -172.3(5) . . . 4_666 ?
C76 C23 C65 C25 175.1(8) . . . . ?
C76 C23 C65 C3AA -4.0(14) . . . . ?
C76 C86 C0BA C3AA -0.1(19) . . . . ?
C76 C86 C0BA C0AA 173.4(12) . . . . ?
C83 O84 C10 C4BA 169.0(10) . . . . ?
C83 O84 C10 C7 -7.8(18) . . . . ?
O84 C10 C4BA C11 -178.2(12) . . . . ?
O84 C10 C7 C19 -176.4(13) . . . . ?
C86 C76 C7AA O72 43.1(16) . . . . ?
C86 C0BA C0AA O80 25(2) . . . . ?
C86 C0BA C0AA O1AA -155.2(13) . . . . ?
C69 N47 C79 C4AA 84.9(12) . . . . ?
C69 N47 C7BA O39 174.2(8) . . . . ?
C79 N47 C69 C1AA 85.2(12) . . . . ?
C79 N47 C7BA O39 -3.4(14) . . . . ?
C64 C13 C4 O6BA 2(2) . . . . ?
C85 C13 C4 O6BA -179.8(13) . . . . ?
C2AA C34 C5BA C64 1.7(15) . . . . ?
C2AA C85 C13 C64 0.5(17) . . . . ?
C2AA C85 C13 C4 -177.7(10) . . . . ?
C3AA C0BA C0AA O80 -161.7(12) . . . . ?
C3AA C0BA C0AA O1AA 18.4(19) . . . . ?
C5BA C34 C2AA C85 -0.6(14) . . . . ?
C5BA C64 C13 C85 0.6(17) . . . . ?
C5BA C64 C13 C4 178.7(11) . . . . ?
C9AA C3BA C17 C20 6(2) . . . . ?
C3BA O72 C7AA C76 -170.0(9) . . . . ?
C3BA C9AA C8AA C16 1.8(19) . . . . ?
C3BA C17 C20 C16 -2(2) . . . . ?
C13 C64 C5BA C34 -1.7(16) . . . . ?
C13 C85 C2AA C34 -0.5(16) . . . . ?
C8AA C9AA C3BA O72 175.9(11) . . . . ?
C8AA C9AA C3BA C17 -6.0(19) . . . . ?
C8AA C16 C20 C17 -2(2) . . . . ?
C8AA C16 C8BA O1BA -176.6(12) . . . . ?
C7BA N47 C69 C1AA -92.4(11) . . . . ?
C7BA N47 C79 C4AA -97.5(12) . . . . ?
C10 C4BA C11 C14 -2(2) . . . . ?
C4BA C10 C7 C19 7(2) . . . . ?
C4BA C11 C14 C19 0(2) . . . . ?
C4BA C11 C14 C8 -179.0(14) . . . . ?
C19 C14 C8 O9 172.2(19) . . . . ?
C19 C14 C8 O12 33(3) . . . . ?
C7AA O72 C3BA C9AA -15.5(17) . . . . ?
C7AA O72 C3BA C17 166.4(11) . . . . ?
C7AA C76 C86 C0BA 177.8(12) . . . . ?
C11 C14 C8 O9 -9(3) . . . . ?
C11 C14 C8 O12 -148(3) . . . . ?
C14 C19 C7 C10 -9(2) . . . . ?
C20 C16 C8AA C9AA 2.3(18) . . . . ?
C20 C16 C8BA O1BA 3(2) . . . . ?
C8BA C16 C8AA C9AA -177.9(11) . . . . ?
C8BA C16 C20 C17 178.0(13) . . . . ?
C7 C10 C4BA C11 -1(2) . . . . ?
C7 C19 C14 C11 5(2) . . . . ?
C7 C19 C14 C8 -175.5(14) . . . . ?
O0AA Tb1 Tb2 O3AA -20.81(19) 1_655 . . . ?
O0AA Tb1 Tb2 O2AA 22.3(2) 1_655 . . . ?
O0AA Tb1 Tb2 O6AA -87.6(2) 1_655 . . . ?
O0AA Tb1 Tb2 C25 40.8(2) 1_655 . . . ?
O0AA Tb1 Tb2 O29 54.0(2) 1_655 . . . ?
O0AA Tb1 Tb2 O4AA 99.9(3) 1_655 . . 4_565 ?
O0AA Tb1 Tb2 O4 134.0(2) 1_655 . . 4_665 ?
O0AA Tb1 Tb2 C5 141.9(2) 1_655 . . 4_665 ?
O0AA Tb1 Tb2 O5AA 156.7(2) 1_655 . . 4_665 ?
O0AA Tb1 Tb2 O1 -107.3(2) 1_655 . . 1_455 ?
O0AA Tb1 Tb2 O2 -151.23(19) 1_655 . . . ?
O0AA Tb1 O2AA Tb2 -163.59(16) 1_655 . . . ?
O0AA Tb1 O2AA C25 95.6(7) 1_655 . . . ?
O0AA Tb1 O18 C38 158.2(5) 1_655 . . . ?
O0AA Tb1 C38 O6AA 159.1(4) 1_655 . . . ?
O0AA Tb1 C38 O18 -21.4(5) 1_655 . . . ?
O0AA Tb1 C38 C71 -26(2) 1_655 . . . ?
O0AA Tb1 O39 C7BA 146.1(6) 1_655 . . . ?
O0AA Tb1 O1 Tb2 -52.2(2) 1_655 . . 1_655 ?
O0AA Tb1 O1 C3 159.5(7) 1_655 . . 1_655 ?
O0AA C5AA C36 C6AA -177.3(6) . . . . ?
O0AA C5AA C36 C42 6.0(9) . . . . ?
O3 Tb1 Tb2 O3AA -108.55(17) 4_665 . . . ?
O3 Tb1 Tb2 O2AA -65.41(19) 4_665 . . . ?
O3 Tb1 Tb2 O6AA -175.37(19) 4_665 . . . ?
O3 Tb1 Tb2 C25 -46.93(19) 4_665 . . . ?
O3 Tb1 Tb2 O29 -33.73(17) 4_665 . . . ?
O3 Tb1 Tb2 O4AA 12.1(3) 4_665 . . 4_565 ?
O3 Tb1 Tb2 O4 46.25(18) 4_665 . . 4_665 ?
O3 Tb1 Tb2 C5 54.15(19) 4_665 . . 4_665 ?
O3 Tb1 Tb2 O5AA 69.0(2) 4_665 . . 4_665 ?
O3 Tb1 Tb2 O1 164.99(18) 4_665 . . 1_455 ?
O3 Tb1 Tb2 O2 121.03(16) 4_665 . . . ?
O3 Tb1 O2AA Tb2 108.64(17) 4_665 . . . ?
O3 Tb1 O2AA C25 7.8(7) 4_665 . . . ?
O3 Tb1 O18 C38 93.6(5) 4_665 . . . ?
O3 Tb1 C38 O6AA 60.9(5) 4_665 . . . ?
O3 Tb1 C38 O18 -119.6(5) 4_665 . . . ?
O3 Tb1 C38 C71 -123.7(19) 4_665 . . . ?
O3 Tb1 O39 C7BA -93.5(7) 4_665 . . . ?
O3 Tb1 O1 Tb2 38.6(2) 4_665 . . 1_655 ?
O3 Tb1 O1 C3 -109.6(7) 4_665 . . 1_655 ?
O3 C6 O4AA Tb2 9.3(12) . . . 4_666 ?
O4AA Tb2 O3AA C5AA 94.6(6) 4_565 . . . ?
O4AA Tb2 O2AA Tb1 -142.29(17) 4_565 . . . ?
O4AA Tb2 O2AA C25 -0.6(4) 4_565 . . . ?
O4AA Tb2 O6AA C38 -112.3(8) 4_565 . . . ?
O4AA Tb2 C25 O2AA 179.6(3) 4_565 . . . ?
O4AA Tb2 C25 O29 -6.7(4) 4_565 . . . ?
O4AA Tb2 C25 C65 37(3) 4_565 . . . ?
O4AA Tb2 O29 C25 173.3(4) 4_565 . . . ?
O4AA Tb2 O2 C3 -68.6(4) 4_565 . . . ?
O4AA C6 O3 Tb1 38.3(10) . . . 4_566 ?
O4 Tb2 O3AA C5AA 141.8(6) 4_665 . . . ?
O4 Tb2 O2AA Tb1 -69.04(18) 4_665 . . . ?
O4 Tb2 O2AA C25 72.7(4) 4_665 . . . ?
O4 Tb2 O6AA C38 127.5(7) 4_665 . . . ?
O4 Tb2 C25 O2AA -109.0(4) 4_665 . . . ?
O4 Tb2 C25 O29 64.7(4) 4_665 . . . ?
O4 Tb2 C25 C65 109(3) 4_665 . . . ?
O4 Tb2 O29 C25 -113.0(4) 4_665 . . . ?
O4 Tb2 O2 C3 -139.3(4) 4_665 . . . ?
O4 C5 O5AA Tb1 105.5(9) . . . 4_566 ?
O4 C5 O5AA Tb2 1.0(7) . . . 4_566 ?
C5 Tb2 O3AA C5AA -155.9(6) 4_665 . . . ?
C5 Tb2 O2AA Tb1 -49.96(18) 4_665 . . . ?
C5 Tb2 O2AA C25 91.8(4) 4_665 . . . ?
C5 Tb2 O6AA C38 119.3(7) 4_665 . . . ?
C5 Tb2 C25 O2AA -85.1(4) 4_665 . . . ?
C5 Tb2 C25 O29 88.7(4) 4_665 . . . ?
C5 Tb2 C25 C65 133(3) 4_665 . . . ?
C5 Tb2 O29 C25 -88.7(4) 4_665 . . . ?
C5 Tb2 O2 C3 -164.7(4) 4_665 . . . ?
C5 C32 C37 C46 174.7(6) . . . . ?
C5 C32 C42 C36 -175.7(6) . . . . ?
O5AA Tb1 Tb2 O3AA -177.6(2) 4_665 . . . ?
O5AA Tb1 Tb2 O2AA -134.4(2) 4_665 . . . ?
O5AA Tb1 Tb2 O6AA 115.6(2) 4_665 . . . ?
O5AA Tb1 Tb2 C25 -115.9(2) 4_665 . . . ?
O5AA Tb1 Tb2 O29 -102.7(2) 4_665 . . . ?
O5AA Tb1 Tb2 O4AA -56.9(3) 4_665 . . 4_565 ?
O5AA Tb1 Tb2 O4 -22.8(2) 4_665 . . 4_665 ?
O5AA Tb1 Tb2 C5 -14.9(2) 4_665 . . 4_665 ?
O5AA Tb1 Tb2 O1 96.0(2) 4_665 . . 1_455 ?
O5AA Tb1 Tb2 O2 52.0(2) 4_665 . . . ?
O5AA Tb1 O2AA Tb2 30.10(15) 4_665 . . . ?
O5AA Tb1 O2AA C25 -70.7(7) 4_665 . . . ?
O5AA Tb1 O18 C38 -7.3(5) 4_665 . . . ?
O5AA Tb1 C38 O6AA -6.2(4) 4_665 . . . ?
O5AA Tb1 C38 O18 173.3(5) 4_665 . . . ?
O5AA Tb1 C38 C71 169(2) 4_665 . . . ?
O5AA Tb1 O39 C7BA -39.0(6) 4_665 . . . ?
O5AA Tb1 O1 Tb2 110.2(2) 4_665 . . 1_655 ?
O5AA Tb1 O1 C3 -38.1(7) 4_665 . . 1_655 ?
O5AA Tb2 O3AA C5AA -112.3(6) 4_665 . . . ?
O5AA Tb2 O2AA Tb1 -27.66(14) 4_665 . . . ?
O5AA Tb2 O2AA C25 114.1(4) 4_665 . . . ?
O5AA Tb2 O6AA C38 112.0(7) 4_665 . . . ?
O5AA Tb2 C25 O2AA -58.9(3) 4_665 . . . ?
O5AA Tb2 C25 O29 114.9(4) 4_665 . . . ?
O5AA Tb2 C25 C65 159(3) 4_665 . . . ?
O5AA Tb2 O29 C25 -63.2(4) 4_665 . . . ?
O5AA Tb2 O2 C3 168.0(4) 4_665 . . . ?
O1 Tb1 Tb2 O3AA -176.8(3) . . . . ?
O1 Tb1 Tb2 O2AA -133.7(3) . . . . ?
O1 Tb1 Tb2 O6AA 116.4(3) . . . . ?
O1 Tb1 Tb2 C25 -115.2(3) . . . . ?
O1 Tb1 Tb2 O29 -102.0(3) . . . . ?
O1 Tb1 Tb2 O4AA -56.1(4) . . . 4_565 ?
O1 Tb1 Tb2 O4 -22.0(3) . . . 4_665 ?
O1 Tb1 Tb2 C5 -14.1(3) . . . 4_665 ?
O1 Tb1 Tb2 O5AA 0.7(3) . . . 4_665 ?
O1 Tb1 Tb2 O1 96.7(3) . . . 1_455 ?
O1 Tb1 Tb2 O2 52.8(3) . . . . ?
O1 Tb1 O2AA Tb2 131.2(3) . . . . ?
O1 Tb1 O2AA C25 30.4(9) . . . . ?
O1 Tb1 O18 C38 -137.5(4) . . . . ?
O1 Tb1 C38 O6AA -121.7(4) . . . . ?
O1 Tb1 C38 O18 57.8(6) . . . . ?
O1 Tb1 C38 C71 54(2) . . . . ?
O1 Tb1 O39 C7BA -150.9(7) . . . . ?
O1 Tb2 O3AA C5AA 20.4(6) 1_455 . . . ?
O1 Tb2 O2AA Tb1 92.2(3) 1_455 . . . ?
O1 Tb2 O2AA C25 -126.0(4) 1_455 . . . ?
O1 Tb2 O6AA C38 -117.2(7) 1_455 . . . ?
O1 Tb2 C25 O2AA 97.0(5) 1_455 . . . ?
O1 Tb2 C25 O29 -89.2(5) 1_455 . . . ?
O1 Tb2 C25 C65 -45(3) 1_455 . . . ?
O1 Tb2 O29 C25 129.3(4) 1_455 . . . ?
O1 Tb2 O2 C3 -0.3(4) 1_455 . . . ?
O2 Tb2 O3AA C5AA 1.3(7) . . . . ?
O2 Tb2 O2AA Tb1 8.9(3) . . . . ?
O2 Tb2 O2AA C25 150.6(4) . . . . ?
O2 Tb2 O6AA C38 -169.5(7) . . . . ?
O2 Tb2 C25 O2AA -54.1(6) . . . . ?
O2 Tb2 C25 O29 119.7(5) . . . . ?
O2 Tb2 C25 C65 164(3) . . . . ?
O2 Tb2 O29 C25 -116.7(5) . . . . ?

_olex2_date_sample_data_collection 2015-04-24
_olex2_submission_special_instructions 'No special instructions were received'
