# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

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#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  from this site to visualise CIF-encoded structures and 
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data_x
#TrackingRef 'x.cif'


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H28 N3 O17 Tb2'
_chemical_formula_sum            'C40 H28 N3 O17 Tb2'
_chemical_formula_weight         1140.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   'P -1'

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

_cell_length_a                   13.1321(2)
_cell_length_b                   13.8370(7)
_cell_length_c                   16.1264(2)
_cell_angle_alpha                75.574(14)
_cell_angle_beta                 66.288(8)
_cell_angle_gamma                82.251(15)
_cell_volume                     2596.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6858
_cell_measurement_theta_min      3.0424
_cell_measurement_theta_max      27.4797

_exptl_crystal_description       Prism
_exptl_crystal_colour            White
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.1500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1110
_exptl_absorpt_coefficient_mu    2.765
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6917
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_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  ?
_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            16415
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8715
_reflns_number_gt                7543
_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)+(0.0387P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8715
_refine_ls_number_parameters     624
_refine_ls_number_restraints     243
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0275
_refine_ls_wR_factor_ref         0.0730
_refine_ls_wR_factor_gt          0.0694
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.068
_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 0.945136(13) 0.102880(12) 0.098005(11) 0.01711(6) Uani 1 1 d . . .
Tb2 Tb 0.608157(13) 0.470140(12) 0.076841(11) 0.01746(6) Uani 1 1 d . . .
O1 O 1.5049(2) -0.3754(2) 0.0861(2) 0.0358(7) Uani 1 1 d . . .
O2 O 1.4241(2) -0.3504(2) -0.01505(19) 0.0331(7) Uani 1 1 d . . .
O3 O 1.1772(2) -0.0591(2) -0.04445(18) 0.0321(7) Uani 1 1 d . . .
O4 O 1.1231(2) 0.0289(2) 0.0663(2) 0.0374(7) Uani 1 1 d . . .
O5 O 0.3484(2) 0.44720(19) 0.07514(17) 0.0304(6) Uani 1 1 d . . .
O6 O 0.4273(2) 0.4118(2) 0.17860(18) 0.0293(6) Uani 1 1 d . A .
O7 O -0.0011(2) 0.1068(2) 0.22582(18) 0.0341(7) Uani 1 1 d . . .
O8 O 0.0566(2) 0.2295(2) 0.10340(19) 0.0330(7) Uani 1 1 d . . .
O9 O 0.9056(2) 0.93299(19) 0.17632(18) 0.0303(6) Uani 1 1 d . . .
O10 O 0.9672(2) 0.8497(2) 0.06131(17) 0.0330(7) Uani 1 1 d . . .
O11 O 0.7344(2) 0.5791(2) 0.08222(18) 0.0331(7) Uani 1 1 d . B .
O12 O 0.5957(2) 0.5275(2) 0.21412(17) 0.0326(7) Uani 1 1 d . B .
O13 O 0.8501(2) 0.2609(2) 0.06534(18) 0.0344(7) Uani 1 1 d . . .
O14 O 0.7953(2) 0.4037(2) -0.0076(2) 0.0408(8) Uani 1 1 d . . .
O15 O 0.6473(2) 0.3284(2) 0.17845(18) 0.0384(7) Uani 1 1 d . . .
H15 H 0.7057 0.2907 0.1646 0.058 Uiso 1 1 d R . .
H15B H 0.6195 0.3204 0.2372 0.058 Uiso 1 1 d R . .
O16 O 0.7767(2) 0.11730(19) 0.23306(17) 0.0278(6) Uani 1 1 d . . .
H16A H 0.7814 0.1766 0.2368 0.042 Uiso 1 1 d R . .
H16B H 0.7666 0.0862 0.2882 0.042 Uiso 1 1 d R . .
N1 N 1.5776(3) 0.0751(3) 0.2284(2) 0.0336(8) Uani 1 1 d . . .
H1B H 1.6127 0.1059 0.2485 0.040 Uiso 1 1 calc R . .
N2 N 0.2287(4) -0.0096(4) 0.5882(3) 0.0618(13) Uani 1 1 d . . .
C1 C 1.5866(4) -0.0222(4) 0.2383(4) 0.0542(14) Uani 1 1 d . . .
H1A H 1.6329 -0.0575 0.2674 0.065 Uiso 1 1 calc R . .
C2 C 1.5314(4) -0.0756(3) 0.2084(4) 0.0500(14) Uani 1 1 d . . .
H2A H 1.5394 -0.1449 0.2193 0.060 Uiso 1 1 calc R . .
C3 C 1.4639(3) -0.0260(3) 0.1621(3) 0.0275(9) Uani 1 1 d . . .
C4 C 1.4539(3) 0.0766(3) 0.1536(3) 0.0299(9) Uani 1 1 d . . .
H4A H 1.4073 0.1143 0.1258 0.036 Uiso 1 1 calc R . .
C5 C 1.5123(3) 0.1237(3) 0.1860(3) 0.0319(9) Uani 1 1 d . . .
H5A H 1.5052 0.1929 0.1776 0.038 Uiso 1 1 calc R . .
C6 C 1.4119(3) -0.0779(3) 0.1204(3) 0.0260(9) Uani 1 1 d . . .
C7 C 1.3242(3) -0.0341(3) 0.0941(3) 0.0273(9) Uani 1 1 d . . .
H7A H 1.2936 0.0274 0.1077 0.033 Uiso 1 1 calc R . .
C8 C 1.2818(3) -0.0793(3) 0.0485(3) 0.0230(8) Uani 1 1 d . . .
C9 C 1.3229(3) -0.1721(3) 0.0313(3) 0.0256(9) Uani 1 1 d . . .
H9A H 1.2953 -0.2022 -0.0006 0.031 Uiso 1 1 calc R . .
C10 C 1.4065(3) -0.2217(3) 0.0615(3) 0.0259(9) Uani 1 1 d . . .
C11 C 1.4506(3) -0.1734(3) 0.1045(3) 0.0264(9) Uani 1 1 d . . .
H11A H 1.5073 -0.2053 0.1231 0.032 Uiso 1 1 calc R . .
C12 C 1.4481(3) -0.3242(3) 0.0434(3) 0.0254(9) Uani 1 1 d . . .
C13 C 1.1878(3) -0.0324(3) 0.0204(3) 0.0241(8) Uani 1 1 d . . .
C16 C 0.2174(4) 0.1112(3) 0.4246(3) 0.0375(11) Uani 1 1 d . . .
C14 C 0.2975(15) -0.0268(15) 0.5040(8) 0.080(6) Uani 0.455(16) 1 d PDU A 1
H14A H 0.3462 -0.0825 0.5010 0.096 Uiso 0.455(16) 1 calc PR A 1
C15 C 0.2978(12) 0.0363(14) 0.4216(8) 0.065(4) Uani 0.455(16) 1 d PDU A 1
H15A H 0.3522 0.0276 0.3650 0.079 Uiso 0.455(16) 1 calc PR A 1
C17 C 0.1207(12) 0.0790(16) 0.5024(15) 0.074(5) Uani 0.455(16) 1 d PDU A 1
H17A H 0.0504 0.1002 0.5023 0.089 Uiso 0.455(16) 1 calc PR A 1
C18 C 0.133(2) 0.0145(18) 0.5797(17) 0.077(6) Uani 0.455(16) 1 d PDU A 1
H18A H 0.0696 -0.0131 0.6281 0.092 Uiso 0.455(16) 1 calc PR A 1
C14B C 0.3203(10) 0.0330(11) 0.5167(7) 0.065(4) Uani 0.545(16) 1 d PDU A 2
H14B H 0.3884 0.0211 0.5231 0.078 Uiso 0.545(16) 1 calc PR A 2
C15B C 0.3172(10) 0.0936(10) 0.4343(7) 0.054(3) Uani 0.545(16) 1 d PDU A 2
H15C H 0.3816 0.1214 0.3872 0.065 Uiso 0.545(16) 1 calc PR A 2
C17B C 0.1381(14) 0.1144(15) 0.5078(13) 0.079(5) Uani 0.545(16) 1 d PDU A 2
H17B H 0.0767 0.1583 0.5128 0.094 Uiso 0.545(16) 1 calc PR A 2
C18B C 0.1472(17) 0.0519(13) 0.5873(12) 0.064(4) Uani 0.545(16) 1 d PDU A 2
H18B H 0.0896 0.0553 0.6439 0.077 Uiso 0.545(16) 1 calc PR A 2
C19 C 0.2128(3) 0.1768(3) 0.3360(3) 0.0329(10) Uani 1 1 d . A .
C20 C 0.1390(4) 0.1530(3) 0.3009(3) 0.0362(10) Uani 1 1 d . . .
H20A H 0.0917 0.1002 0.3340 0.043 Uiso 1 1 calc R A .
C21 C 0.1368(3) 0.2087(3) 0.2166(3) 0.0264(9) Uani 1 1 d . A .
C22 C 0.2074(3) 0.2873(3) 0.1681(3) 0.0247(8) Uani 1 1 d . . .
H22A H 0.2069 0.3237 0.1114 0.030 Uiso 1 1 calc R A .
C23 C 0.2789(3) 0.3129(3) 0.2029(3) 0.0241(8) Uani 1 1 d . A .
C24 C 0.2806(3) 0.2557(3) 0.2873(3) 0.0296(9) Uani 1 1 d . . .
H24A H 0.3288 0.2716 0.3107 0.035 Uiso 1 1 calc R A .
C25 C 0.3567(3) 0.3969(3) 0.1486(2) 0.0222(8) Uani 1 1 d . . .
C26 C 0.0587(3) 0.1803(3) 0.1803(3) 0.0269(9) Uani 1 1 d . . .
N3 N 0.4737(4) 0.7104(4) 0.6334(3) 0.0594(13) Uani 1 1 d . . .
C29 C 0.6048(4) 0.7153(3) 0.4463(3) 0.0352(10) Uani 1 1 d . . .
C27 C 0.5178(12) 0.7961(9) 0.5735(7) 0.059(3) Uani 0.558(13) 1 d PU B 1
H27A H 0.5054 0.8541 0.5961 0.071 Uiso 0.558(13) 1 calc PR B 1
C28 C 0.5812(11) 0.8009(8) 0.4793(6) 0.049(3) Uani 0.558(13) 1 d PU B 1
H28A H 0.6070 0.8616 0.4396 0.059 Uiso 0.558(13) 1 calc PR B 1
C30 C 0.5715(14) 0.6285(11) 0.5106(10) 0.071(4) Uani 0.558(13) 1 d PU B 1
H30A H 0.5929 0.5668 0.4944 0.085 Uiso 0.558(13) 1 calc PR B 1
C31 C 0.5043(14) 0.6356(12) 0.6014(10) 0.082(4) Uani 0.558(13) 1 d PU B 1
H31A H 0.4797 0.5755 0.6430 0.098 Uiso 0.558(13) 1 calc PR B 1
C27B C 0.4589(16) 0.7743(12) 0.5714(10) 0.068(4) Uani 0.442(13) 1 d PU B 2
H27B H 0.4036 0.8235 0.5882 0.082 Uiso 0.442(13) 1 calc PR B 2
C28B C 0.5202(16) 0.7786(11) 0.4757(10) 0.066(4) Uani 0.442(13) 1 d PU B 2
H28B H 0.5005 0.8269 0.4325 0.079 Uiso 0.442(13) 1 calc PR B 2
C30B C 0.6220(15) 0.6395(15) 0.5151(12) 0.062(4) Uani 0.442(13) 1 d PU B 2
H30B H 0.6781 0.5910 0.4981 0.075 Uiso 0.442(13) 1 calc PR B 2
C31B C 0.5580(15) 0.6345(14) 0.6081(12) 0.061(4) Uani 0.442(13) 1 d PU B 2
H31B H 0.5698 0.5828 0.6532 0.073 Uiso 0.442(13) 1 calc PR B 2
C32 C 0.6711(3) 0.7148(3) 0.3467(3) 0.0286(9) Uani 1 1 d . B .
C33 C 0.6487(4) 0.6512(3) 0.3032(3) 0.0341(10) Uani 1 1 d . . .
H33A H 0.5922 0.6063 0.3374 0.041 Uiso 1 1 calc R B .
C34 C 0.7079(3) 0.6520(3) 0.2096(3) 0.0265(9) Uani 1 1 d . B .
C35 C 0.7920(3) 0.7202(3) 0.1570(2) 0.0247(9) Uani 1 1 d . . .
H35A H 0.8313 0.7219 0.0942 0.030 Uiso 1 1 calc R B .
C36 C 0.8166(3) 0.7849(3) 0.1988(2) 0.0225(8) Uani 1 1 d . B .
C37 C 0.7576(3) 0.7824(3) 0.2925(3) 0.0286(9) Uani 1 1 d . . .
H37A H 0.7751 0.8257 0.3202 0.034 Uiso 1 1 calc R B .
C38 C 0.9036(3) 0.8618(3) 0.1413(2) 0.0239(8) Uani 1 1 d . . .
C39 C 0.6778(3) 0.5811(3) 0.1666(3) 0.0241(8) Uani 1 1 d . . .
C40 C 0.8561(4) 0.3256(3) -0.0024(3) 0.0395(11) Uani 1 1 d . . .
H40A H 0.9130 0.3166 -0.0578 0.047 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O3 2.310(3) 2_755 ?
Tb1 O10 2.311(3) 2_765 ?
Tb1 O4 2.330(3) . ?
Tb1 O9 2.390(3) 1_545 ?
Tb1 O13 2.416(3) . ?
Tb1 O16 2.429(2) . ?
Tb1 O7 2.447(3) 1_655 ?
Tb1 O8 2.467(3) 1_655 ?
Tb1 C26 2.804(4) 1_655 ?
Tb2 O2 2.295(2) 2_755 ?
Tb2 O5 2.301(2) 2_665 ?
Tb2 O15 2.366(3) . ?
Tb2 O1 2.375(3) 1_465 ?
Tb2 O6 2.389(3) . ?
Tb2 O11 2.426(3) . ?
Tb2 O14 2.462(3) . ?
Tb2 O12 2.472(3) . ?
Tb2 C39 2.800(4) . ?
O1 C12 1.250(5) . ?
O1 Tb2 2.375(3) 1_645 ?
O2 C12 1.248(4) . ?
O2 Tb2 2.295(2) 2_755 ?
O3 C13 1.254(4) . ?
O3 Tb1 2.310(3) 2_755 ?
O4 C13 1.265(4) . ?
O5 C25 1.253(4) . ?
O5 Tb2 2.301(2) 2_665 ?
O6 C25 1.264(4) . ?
O7 C26 1.252(5) . ?
O7 Tb1 2.447(3) 1_455 ?
O8 C26 1.266(5) . ?
O8 Tb1 2.467(3) 1_455 ?
O9 C38 1.259(4) . ?
O9 Tb1 2.390(3) 1_565 ?
O10 C38 1.262(4) . ?
O10 Tb1 2.311(3) 2_765 ?
O11 C39 1.266(4) . ?
O12 C39 1.252(5) . ?
O13 C40 1.210(5) . ?
O14 C40 1.260(5) . ?
O15 H15 0.8499 . ?
O15 H15B 0.8501 . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8500 . ?
N1 C1 1.310(6) . ?
N1 C5 1.319(5) . ?
N1 H1B 0.8600 . ?
N2 C18B 1.28(2) . ?
N2 C18 1.31(2) . ?
N2 C14 1.354(15) . ?
N2 C14B 1.364(13) . ?
C1 C2 1.382(6) . ?
C1 H1A 0.9300 . ?
C2 C3 1.388(6) . ?
C2 H2A 0.9300 . ?
C3 C4 1.385(5) . ?
C3 C6 1.476(5) . ?
C4 C5 1.383(5) . ?
C4 H4A 0.9300 . ?
C5 H5A 0.9300 . ?
C6 C7 1.397(5) . ?
C6 C11 1.397(5) . ?
C7 C8 1.375(5) . ?
C7 H7A 0.9300 . ?
C8 C9 1.374(5) . ?
C8 C13 1.497(5) . ?
C9 C10 1.405(5) . ?
C9 H9A 0.9300 . ?
C10 C11 1.387(5) . ?
C10 C12 1.505(5) . ?
C11 H11A 0.9300 . ?
C16 C17B 1.335(18) . ?
C16 C15B 1.364(12) . ?
C16 C15 1.371(14) . ?
C16 C17 1.407(17) . ?
C16 C19 1.509(6) . ?
C14 C15 1.395(9) . ?
C14 H14A 0.9300 . ?
C15 H15A 0.9300 . ?
C17 C18 1.396(9) . ?
C17 H17A 0.9300 . ?
C18 H18A 0.9300 . ?
C14B C15B 1.396(8) . ?
C14B H14B 0.9300 . ?
C15B H15C 0.9300 . ?
C17B C18B 1.396(8) . ?
C17B H17B 0.9300 . ?
C18B H18B 0.9300 . ?
C19 C24 1.369(6) . ?
C19 C20 1.409(6) . ?
C20 C21 1.395(5) . ?
C20 H20A 0.9300 . ?
C21 C22 1.386(5) . ?
C21 C26 1.502(5) . ?
C22 C23 1.389(5) . ?
C22 H22A 0.9300 . ?
C23 C24 1.402(5) . ?
C23 C25 1.502(5) . ?
C24 H24A 0.9300 . ?
C26 Tb1 2.804(4) 1_455 ?
N3 C31 1.218(16) . ?
N3 C27B 1.220(16) . ?
N3 C27 1.356(12) . ?
N3 C31B 1.425(19) . ?
C29 C28B 1.321(15) . ?
C29 C28 1.366(10) . ?
C29 C30 1.366(14) . ?
C29 C30B 1.393(19) . ?
C29 C32 1.489(5) . ?
C27 C28 1.397(13) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
C30 C31 1.393(18) . ?
C30 H30A 0.9300 . ?
C31 H31A 0.9300 . ?
C27B C28B 1.415(18) . ?
C27B H27B 0.9300 . ?
C28B H28B 0.9300 . ?
C30B C31B 1.38(2) . ?
C30B H30B 0.9300 . ?
C31B H31B 0.9300 . ?
C32 C33 1.378(5) . ?
C32 C37 1.418(5) . ?
C33 C34 1.389(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.400(5) . ?
C34 C39 1.505(5) . ?
C35 C36 1.383(5) . ?
C35 H35A 0.9300 . ?
C36 C37 1.387(5) . ?
C36 C38 1.511(5) . ?
C37 H37A 0.9300 . ?
C40 H40A 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
O3 Tb1 O10 76.55(10) 2_755 2_765 ?
O3 Tb1 O4 121.95(10) 2_755 . ?
O10 Tb1 O4 76.01(10) 2_765 . ?
O3 Tb1 O9 75.31(10) 2_755 1_545 ?
O10 Tb1 O9 122.43(9) 2_765 1_545 ?
O4 Tb1 O9 78.09(10) . 1_545 ?
O3 Tb1 O13 78.14(10) 2_755 . ?
O10 Tb1 O13 78.23(10) 2_765 . ?
O4 Tb1 O13 141.57(11) . . ?
O9 Tb1 O13 140.29(10) 1_545 . ?
O3 Tb1 O16 83.06(9) 2_755 . ?
O10 Tb1 O16 146.03(9) 2_765 . ?
O4 Tb1 O16 137.90(10) . . ?
O9 Tb1 O16 76.79(9) 1_545 . ?
O13 Tb1 O16 71.11(9) . . ?
O3 Tb1 O7 150.48(9) 2_755 1_655 ?
O10 Tb1 O7 132.88(9) 2_765 1_655 ?
O4 Tb1 O7 72.43(10) . 1_655 ?
O9 Tb1 O7 83.93(9) 1_545 1_655 ?
O13 Tb1 O7 106.89(10) . 1_655 ?
O16 Tb1 O7 71.78(9) . 1_655 ?
O3 Tb1 O8 150.15(10) 2_755 1_655 ?
O10 Tb1 O8 85.64(10) 2_765 1_655 ?
O4 Tb1 O8 75.18(10) . 1_655 ?
O9 Tb1 O8 134.44(9) 1_545 1_655 ?
O13 Tb1 O8 74.86(10) . 1_655 ?
O16 Tb1 O8 99.82(9) . 1_655 ?
O7 Tb1 O8 53.09(9) 1_655 1_655 ?
O3 Tb1 C26 168.73(10) 2_755 1_655 ?
O10 Tb1 C26 108.78(11) 2_765 1_655 ?
O4 Tb1 C26 69.30(10) . 1_655 ?
O9 Tb1 C26 108.48(11) 1_545 1_655 ?
O13 Tb1 C26 93.04(11) . 1_655 ?
O16 Tb1 C26 87.48(10) . 1_655 ?
O7 Tb1 C26 26.49(10) 1_655 1_655 ?
O8 Tb1 C26 26.83(10) 1_655 1_655 ?
O2 Tb2 O5 78.75(10) 2_755 2_665 ?
O2 Tb2 O15 82.35(10) 2_755 . ?
O5 Tb2 O15 145.81(9) 2_665 . ?
O2 Tb2 O1 123.49(10) 2_755 1_465 ?
O5 Tb2 O1 75.49(10) 2_665 1_465 ?
O15 Tb2 O1 138.35(9) . 1_465 ?
O2 Tb2 O6 74.34(10) 2_755 . ?
O5 Tb2 O6 123.69(9) 2_665 . ?
O15 Tb2 O6 77.05(10) . . ?
O1 Tb2 O6 79.75(10) 1_465 . ?
O2 Tb2 O11 150.21(9) 2_755 . ?
O5 Tb2 O11 86.73(10) 2_665 . ?
O15 Tb2 O11 96.14(10) . . ?
O1 Tb2 O11 76.52(10) 1_465 . ?
O6 Tb2 O11 134.55(8) . . ?
O2 Tb2 O14 75.85(10) 2_755 . ?
O5 Tb2 O14 75.34(10) 2_665 . ?
O15 Tb2 O14 72.53(9) . . ?
O1 Tb2 O14 140.21(10) 1_465 . ?
O6 Tb2 O14 139.63(10) . . ?
O11 Tb2 O14 75.36(10) . . ?
O2 Tb2 O12 149.42(9) 2_755 . ?
O5 Tb2 O12 131.39(9) 2_665 . ?
O15 Tb2 O12 73.34(9) . . ?
O1 Tb2 O12 69.59(9) 1_465 . ?
O6 Tb2 O12 82.22(9) . . ?
O11 Tb2 O12 53.30(9) . . ?
O14 Tb2 O12 112.84(10) . . ?
O2 Tb2 C39 166.79(10) 2_755 . ?
O5 Tb2 C39 109.08(11) 2_665 . ?
O15 Tb2 C39 85.53(11) . . ?
O1 Tb2 C39 69.48(10) 1_465 . ?
O6 Tb2 C39 108.03(10) . . ?
O11 Tb2 C39 26.84(10) . . ?
O14 Tb2 C39 95.51(11) . . ?
O12 Tb2 C39 26.54(10) . . ?
C12 O1 Tb2 134.2(2) . 1_645 ?
C12 O2 Tb2 152.0(3) . 2_755 ?
C13 O3 Tb1 146.0(2) . 2_755 ?
C13 O4 Tb1 140.4(2) . . ?
C25 O5 Tb2 162.2(2) . 2_665 ?
C25 O6 Tb2 122.1(2) . . ?
C26 O7 Tb1 92.9(2) . 1_455 ?
C26 O8 Tb1 91.6(2) . 1_455 ?
C38 O9 Tb1 127.2(2) . 1_565 ?
C38 O10 Tb1 155.3(3) . 2_765 ?
C39 O11 Tb2 93.3(2) . . ?
C39 O12 Tb2 91.5(2) . . ?
C40 O13 Tb1 136.7(3) . . ?
C40 O14 Tb2 140.1(3) . . ?
Tb2 O15 H15 125.4 . . ?
Tb2 O15 H15B 123.7 . . ?
H15 O15 H15B 107.1 . . ?
Tb1 O16 H16A 100.2 . . ?
Tb1 O16 H16B 124.6 . . ?
H16A O16 H16B 100.5 . . ?
C1 N1 C5 116.9(4) . . ?
C1 N1 H1B 121.6 . . ?
C5 N1 H1B 121.6 . . ?
C18B N2 C18 28.0(11) . . ?
C18B N2 C14 114.6(10) . . ?
C18 N2 C14 103.6(15) . . ?
C18B N2 C14B 105.8(11) . . ?
C18 N2 C14B 116.7(11) . . ?
C14 N2 C14B 43.6(8) . . ?
N1 C1 C2 124.1(4) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C1 C2 C3 120.1(4) . . ?
C1 C2 H2A 120.0 . . ?
C3 C2 H2A 120.0 . . ?
C4 C3 C2 115.0(4) . . ?
C4 C3 C6 122.5(3) . . ?
C2 C3 C6 122.5(4) . . ?
C5 C4 C3 120.8(4) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
N1 C5 C4 123.1(4) . . ?
N1 C5 H5A 118.4 . . ?
C4 C5 H5A 118.4 . . ?
C7 C6 C11 117.4(3) . . ?
C7 C6 C3 122.1(3) . . ?
C11 C6 C3 120.5(3) . . ?
C8 C7 C6 121.9(3) . . ?
C8 C7 H7A 119.0 . . ?
C6 C7 H7A 119.0 . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 C13 118.2(3) . . ?
C7 C8 C13 121.9(3) . . ?
C8 C9 C10 120.3(3) . . ?
C8 C9 H9A 119.9 . . ?
C10 C9 H9A 119.9 . . ?
C11 C10 C9 118.9(3) . . ?
C11 C10 C12 122.0(3) . . ?
C9 C10 C12 119.1(3) . . ?
C10 C11 C6 121.5(3) . . ?
C10 C11 H11A 119.2 . . ?
C6 C11 H11A 119.2 . . ?
O2 C12 O1 125.2(3) . . ?
O2 C12 C10 116.5(3) . . ?
O1 C12 C10 118.2(3) . . ?
O3 C13 O4 125.3(3) . . ?
O3 C13 C8 117.7(3) . . ?
O4 C13 C8 117.0(3) . . ?
C17B C16 C15B 108.0(10) . . ?
C17B C16 C15 116.5(11) . . ?
C15B C16 C15 40.9(7) . . ?
C17B C16 C17 25.3(12) . . ?
C15B C16 C17 118.2(11) . . ?
C15 C16 C17 107.7(10) . . ?
C17B C16 C19 122.7(9) . . ?
C15B C16 C19 119.0(5) . . ?
C15 C16 C19 120.4(6) . . ?
C17 C16 C19 122.1(10) . . ?
N2 C14 C15 122.1(12) . . ?
N2 C14 H14A 119.0 . . ?
C15 C14 H14A 119.0 . . ?
C16 C15 C14 119.6(11) . . ?
C16 C15 H15A 120.2 . . ?
C14 C15 H15A 120.2 . . ?
C18 C17 C16 118.1(15) . . ?
C18 C17 H17A 120.9 . . ?
C16 C17 H17A 120.9 . . ?
N2 C18 C17 124.0(17) . . ?
N2 C18 H18A 118.0 . . ?
C17 C18 H18A 118.0 . . ?
N2 C14B C15B 123.5(10) . . ?
N2 C14B H14B 118.3 . . ?
C15B C14B H14B 118.3 . . ?
C16 C15B C14B 118.4(9) . . ?
C16 C15B H15C 120.8 . . ?
C14B C15B H15C 120.8 . . ?
C16 C17B C18B 120.0(14) . . ?
C16 C17B H17B 120.0 . . ?
C18B C17B H17B 120.0 . . ?
N2 C18B C17B 125.0(15) . . ?
N2 C18B H18B 117.5 . . ?
C17B C18B H18B 117.5 . . ?
C24 C19 C20 119.4(4) . . ?
C24 C19 C16 122.1(4) . . ?
C20 C19 C16 118.4(4) . . ?
C21 C20 C19 120.0(4) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C22 C21 C20 119.5(4) . . ?
C22 C21 C26 121.8(3) . . ?
C20 C21 C26 118.7(4) . . ?
C21 C22 C23 121.1(3) . . ?
C21 C22 H22A 119.4 . . ?
C23 C22 H22A 119.4 . . ?
C22 C23 C24 118.6(4) . . ?
C22 C23 C25 120.6(3) . . ?
C24 C23 C25 120.7(3) . . ?
C19 C24 C23 121.4(4) . . ?
C19 C24 H24A 119.3 . . ?
C23 C24 H24A 119.3 . . ?
O5 C25 O6 124.0(4) . . ?
O5 C25 C23 117.5(3) . . ?
O6 C25 C23 118.5(3) . . ?
O7 C26 O8 121.4(4) . . ?
O7 C26 C21 119.1(3) . . ?
O8 C26 C21 119.4(4) . . ?
O7 C26 Tb1 60.63(19) . 1_455 ?
O8 C26 Tb1 61.6(2) . 1_455 ?
C21 C26 Tb1 169.4(3) . 1_455 ?
C31 N3 C27B 104.8(11) . . ?
C31 N3 C27 114.8(8) . . ?
C27B N3 C27 39.7(9) . . ?
C31 N3 C31B 31.9(10) . . ?
C27B N3 C31B 118.1(10) . . ?
C27 N3 C31B 105.2(9) . . ?
C28B C29 C28 40.2(7) . . ?
C28B C29 C30 103.1(9) . . ?
C28 C29 C30 116.4(8) . . ?
C28B C29 C30B 115.5(10) . . ?
C28 C29 C30B 106.5(9) . . ?
C30 C29 C30B 30.9(8) . . ?
C28B C29 C32 123.9(7) . . ?
C28 C29 C32 122.1(5) . . ?
C30 C29 C32 121.2(7) . . ?
C30B C29 C32 120.1(8) . . ?
N3 C27 C28 122.7(9) . . ?
N3 C27 H27A 118.7 . . ?
C28 C27 H27A 118.7 . . ?
C29 C28 C27 119.2(9) . . ?
C29 C28 H28A 120.4 . . ?
C27 C28 H28A 120.4 . . ?
C29 C30 C31 117.7(12) . . ?
C29 C30 H30A 121.1 . . ?
C31 C30 H30A 121.1 . . ?
N3 C31 C30 128.3(12) . . ?
N3 C31 H31A 115.8 . . ?
C30 C31 H31A 115.8 . . ?
N3 C27B C28B 124.4(14) . . ?
N3 C27B H27B 117.8 . . ?
C28B C27B H27B 117.8 . . ?
C29 C28B C27B 121.4(13) . . ?
C29 C28B H28B 119.3 . . ?
C27B C28B H28B 119.3 . . ?
C31B C30B C29 121.8(15) . . ?
C31B C30B H30B 119.1 . . ?
C29 C30B H30B 119.1 . . ?
C30B C31B N3 118.5(14) . . ?
C30B C31B H31B 120.7 . . ?
N3 C31B H31B 120.7 . . ?
C33 C32 C37 117.6(3) . . ?
C33 C32 C29 121.5(4) . . ?
C37 C32 C29 120.9(3) . . ?
C32 C33 C34 122.0(4) . . ?
C32 C33 H33A 119.0 . . ?
C34 C33 H33A 119.0 . . ?
C33 C34 C35 119.5(3) . . ?
C33 C34 C39 119.0(4) . . ?
C35 C34 C39 121.4(3) . . ?
C36 C35 C34 119.8(3) . . ?
C36 C35 H35A 120.1 . . ?
C34 C35 H35A 120.1 . . ?
C35 C36 C37 120.0(4) . . ?
C35 C36 C38 119.9(3) . . ?
C37 C36 C38 120.0(3) . . ?
C36 C37 C32 121.0(4) . . ?
C36 C37 H37A 119.5 . . ?
C32 C37 H37A 119.5 . . ?
O9 C38 O10 125.6(3) . . ?
O9 C38 C36 117.6(3) . . ?
O10 C38 C36 116.7(3) . . ?
O12 C39 O11 121.6(3) . . ?
O12 C39 C34 119.3(3) . . ?
O11 C39 C34 119.1(3) . . ?
O12 C39 Tb2 61.94(19) . . ?
O11 C39 Tb2 59.90(19) . . ?
C34 C39 Tb2 172.7(3) . . ?
O13 C40 O14 128.3(4) . . ?
O13 C40 H40A 115.8 . . ?
O14 C40 H40A 115.8 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O15 H15 O13 0.85 2.00 2.750(4) 146.5 .
O15 H15B N3 0.85 1.92 2.750(4) 165.6 2_666
O16 H16B N2 0.85 2.03 2.874(5) 170.2 2_656
N1 H1B O16 0.86 2.09 2.788(4) 137.9 1_655

_diffrn_measured_fraction_theta_max 0.952
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.952
_refine_diff_density_max         1.389
_refine_diff_density_min         -0.894
_refine_diff_density_rms         0.098

# SQUEEZE RESULTS (APPEND TO CIF)
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
1 0.000 0.500 0.520 830.2 38.9
2 0.294 0.199 -0.006 10.6 1.2
3 0.706 0.801 0.006 10.6 0.9
_platon_squeeze_details          
; ?
;




_database_code_depnum_ccdc_archive 'CCDC 874175'
