# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

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

data_1
_database_code_depnum_ccdc_archive 'CCDC 1044640'
_audit_update_record             
;
2015-01-21 deposited with the CCDC.
2015-05-26 downloaded from the CCDC.
;
_audit_creation_date             2014-09-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_chemical_name_common            ?
_chemical_name_systematic        Tb-NITPhCOOMe-1D
_chemical_formula_moiety         'C30 H22 F18 N2 O10 Tb'
_chemical_formula_sum            'C30 H22 F18 N2 O10 Tb'
_chemical_formula_weight         1071.42
_chemical_melting_point          ?
_chemical_oxdiff_formula         c1tb1
_chemical_oxdiff_usercomment     tbl5a
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'
F F 0.0171 0.0103 '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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, y+1/2, -z+1/2'
3 '-x, -y, -z'
4 'x, -y-1/2, z-1/2'

_cell_length_a                   11.7995(2)
_cell_length_b                   15.2788(2)
_cell_length_c                   24.2492(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 116.8680(10)
_cell_angle_gamma                90.00
_cell_volume                     3899.77(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10296
_cell_measurement_temperature    128.05(10)
_cell_measurement_theta_max      28.7930
_cell_measurement_theta_min      3.5110
_exptl_absorpt_coefficient_mu    1.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85764
_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            deep-blue
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2092
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0288
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16090
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.93
_diffrn_ambient_temperature      128.05(10)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0309533000
_diffrn_orient_matrix_UB_12      -0.0187174000
_diffrn_orient_matrix_UB_13      -0.0255229000
_diffrn_orient_matrix_UB_21      0.0464751000
_diffrn_orient_matrix_UB_22      -0.0277611000
_diffrn_orient_matrix_UB_23      -0.0058084000
_diffrn_orient_matrix_UB_31      -0.0221740000
_diffrn_orient_matrix_UB_32      -0.0321728000
_diffrn_orient_matrix_UB_33      0.0198117000
_diffrn_radiation_monochromator  mirror
_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                6037
_reflns_number_total             6842
_reflns_odcompleteness_completeness 99.77
_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    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.679
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     583
_refine_ls_number_reflns         6842
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0276
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0225P)²+2.9021P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0596
_refine_ls_wR_factor_ref         0.0629
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(F18B) \\sim Ueq, Uanis(F17B) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.01
3. Others
 Sof(F17B)=Sof(F16B)=Sof(F18B)=1-FVAR(1)
 Sof(F18A)=Sof(F17A)=Sof(F16A)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C12(H12), C9(H9), C10(H10), C13(H13), C28(H28), C23(H23), C18(H18)
4.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C15(H15A,H15B,H15C), C4(H4A,H4B,H4C), C1(H1A,H1B,H1C),
 C6(H6A,H6B,H6C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Tb1 Tb 0.697120(14) -0.211576(10) -0.137169(6) 0.01802(6) Uani 1 1 d . . . .
F15 F 0.79625(19) -0.52513(12) -0.11192(8) 0.0340(5) Uani 1 1 d . . . .
F7 F 1.1200(2) -0.20176(14) 0.03933(9) 0.0434(6) Uani 1 1 d . . . .
F6 F 0.24428(19) -0.16818(15) -0.21373(9) 0.0439(6) Uani 1 1 d . . . .
F2 F 0.8072(2) 0.04507(13) 0.00133(9) 0.0400(5) Uani 1 1 d . . . .
F1 F 0.6236(2) 0.07750(13) -0.00593(9) 0.0388(5) Uani 1 1 d . . . .
F14 F 0.6897(2) -0.56957(12) -0.20598(9) 0.0391(5) Uani 1 1 d . . . .
F9 F 1.1151(2) -0.33938(13) 0.02257(9) 0.0455(6) Uani 1 1 d . . . .
F13 F 0.86395(19) -0.49733(14) -0.17887(9) 0.0391(5) Uani 1 1 d . . . .
F3 F 0.7267(2) -0.03295(13) 0.04849(8) 0.0420(5) Uani 1 1 d . . . .
F8 F 1.23506(19) -0.25596(16) 0.00028(10) 0.0477(6) Uani 1 1 d . . . .
F10 F 0.9605(3) -0.20805(18) -0.26013(12) 0.0678(8) Uani 1 1 d . . . .
F4 F 0.2686(2) -0.15383(19) -0.12128(10) 0.0617(7) Uani 1 1 d . . . .
F18A F 0.3658(9) -0.3845(8) -0.3564(5) 0.044(2) Uani 0.74(2) 1 d A 1 . .
F5 F 0.2428(2) -0.04021(16) -0.17770(11) 0.0581(7) Uani 1 1 d . . . .
F11 F 1.0703(2) -0.31933(18) -0.21433(11) 0.0598(7) Uani 1 1 d . . . .
F12 F 0.8701(3) -0.3325(2) -0.27117(12) 0.0810(10) Uani 1 1 d . . . .
F17A F 0.3812(10) -0.2431(3) -0.3520(3) 0.086(5) Uani 0.74(2) 1 d A 1 . .
F16A F 0.5057(6) -0.3194(8) -0.37349(19) 0.074(3) Uani 0.74(2) 1 d A 1 . .
O8 O 0.7219(2) -0.36253(14) -0.14274(9) 0.0220(5) Uani 1 1 d . . . .
O10 O 0.8409(2) 0.03523(15) -0.17910(10) 0.0308(6) Uani 1 1 d . . . .
O9 O 0.7199(2) -0.07883(15) -0.18197(9) 0.0288(5) Uani 1 1 d . . . .
O4 O 0.4895(2) -0.16380(14) -0.16272(9) 0.0246(5) Uani 1 1 d . . . .
O5 O 0.9098(2) -0.22523(14) -0.06426(9) 0.0238(5) Uani 1 1 d . . . .
O3 O 0.7162(2) -0.09608(14) -0.06840(9) 0.0221(5) Uani 1 1 d . . . .
O6 O 0.8219(2) -0.23415(15) -0.19141(10) 0.0285(5) Uani 1 1 d . . . .
O7 O 0.5578(2) -0.25282(14) -0.23897(9) 0.0218(5) Uani 1 1 d . . . .
O2 O 0.6281(2) -0.55153(14) 0.00665(10) 0.0306(6) Uani 1 1 d . . . .
O1 O 0.6359(2) -0.27098(13) -0.06496(9) 0.0220(5) Uani 1 1 d . . . .
N1 N 0.6588(2) -0.33957(16) -0.02934(11) 0.0183(6) Uani 1 1 d . . . .
N2 N 0.6599(3) -0.47270(17) 0.00389(11) 0.0222(6) Uani 1 1 d . . . .
C3 C 0.8876(3) -0.4549(2) 0.04353(15) 0.0321(8) Uani 1 1 d . . . .
H3A H 0.8979 -0.5173 0.0462 0.048 Uiso 1 1 calc . . GR .
H3B H 0.9633 -0.4276 0.0741 0.048 Uiso 1 1 calc . . GR .
H3C H 0.8725 -0.4357 0.0031 0.048 Uiso 1 1 calc . . GR .
C12 C 0.5668(3) -0.0508(2) -0.30979(14) 0.0215(7) Uani 1 1 d . . . .
H12 H 0.5627 -0.1061 -0.2947 0.026 Uiso 1 1 calc . . R .
C14 C 0.7419(3) -0.0165(2) -0.20687(14) 0.0225(7) Uani 1 1 d . . . .
C15 C 0.9279(4) 0.0138(3) -0.11504(15) 0.0421(10) Uani 1 1 d . . . .
H15A H 0.9706 -0.0402 -0.1138 0.063 Uiso 1 1 calc . . GR .
H15B H 0.8808 0.0077 -0.0917 0.063 Uiso 1 1 calc . . GR .
H15C H 0.9894 0.0598 -0.0975 0.063 Uiso 1 1 calc . . GR .
C9 C 0.5779(3) 0.1157(2) -0.35335(13) 0.0210(7) Uani 1 1 d . . . .
H9 H 0.5804 0.1717 -0.3678 0.025 Uiso 1 1 calc . . R .
C10 C 0.6636(3) 0.0925(2) -0.29390(13) 0.0192(7) Uani 1 1 d . . . .
H10 H 0.7253 0.1320 -0.2688 0.023 Uiso 1 1 calc . . R .
C11 C 0.6566(3) 0.0092(2) -0.27187(13) 0.0188(7) Uani 1 1 d . . . .
C30 C 0.7587(3) -0.5031(2) -0.17099(15) 0.0261(8) Uani 1 1 d . . . .
C19 C 0.6376(3) -0.0508(2) -0.05951(14) 0.0222(7) Uani 1 1 d . . . .
C7 C 0.6070(3) -0.4185(2) -0.04618(13) 0.0194(7) Uani 1 1 d . . . .
C27 C 0.5400(3) -0.3219(2) -0.26905(14) 0.0216(7) Uani 1 1 d A . . .
C8 C 0.4879(3) 0.05574(19) -0.39189(13) 0.0184(7) Uani 1 1 d . . . .
C13 C 0.4835(3) -0.0287(2) -0.36985(13) 0.0197(7) Uani 1 1 d . . . .
H13 H 0.4250 -0.0695 -0.3956 0.024 Uiso 1 1 calc . . R .
C26 C 0.4411(4) -0.3153(2) -0.33717(16) 0.0369(9) Uani 1 1 d . . . .
C4 C 0.6442(3) -0.2991(2) 0.06388(15) 0.0311(8) Uani 1 1 d . . . .
H4A H 0.6092 -0.2438 0.0451 0.047 Uiso 1 1 calc . . GR .
H4B H 0.6889 -0.2921 0.1079 0.047 Uiso 1 1 calc . . GR .
H4C H 0.5767 -0.3407 0.0538 0.047 Uiso 1 1 calc . . GR .
C22 C 1.0100(3) -0.2494(2) -0.06465(14) 0.0222(7) Uani 1 1 d . . . .
C24 C 0.9319(3) -0.2599(2) -0.17592(15) 0.0270(8) Uani 1 1 d . . . .
C2 C 0.7747(3) -0.4295(2) 0.05501(14) 0.0234(7) Uani 1 1 d . . . .
C17 C 0.4422(3) -0.1127(2) -0.13866(14) 0.0231(7) Uani 1 1 d . . . .
C28 C 0.6002(3) -0.4025(2) -0.24819(14) 0.0235(7) Uani 1 1 d . . . .
H28 H 0.5806 -0.4486 -0.2760 0.028 Uiso 1 1 calc A . R .
C1 C 0.7925(3) -0.4608(2) 0.11790(14) 0.0316(8) Uani 1 1 d . . . .
H1A H 0.7168 -0.4489 0.1221 0.047 Uiso 1 1 calc . . GR .
H1B H 0.8630 -0.4305 0.1498 0.047 Uiso 1 1 calc . . GR .
H1C H 0.8089 -0.5226 0.1216 0.047 Uiso 1 1 calc . . GR .
C20 C 0.6988(3) 0.0112(2) -0.00391(15) 0.0299(8) Uani 1 1 d . . . .
C6 C 0.8451(3) -0.2686(2) 0.05611(15) 0.0311(8) Uani 1 1 d . . . .
H6A H 0.8923 -0.2842 0.0341 0.047 Uiso 1 1 calc . . GR .
H6B H 0.8999 -0.2710 0.0998 0.047 Uiso 1 1 calc . . GR .
H6C H 0.8124 -0.2103 0.0448 0.047 Uiso 1 1 calc . . GR .
C21 C 1.1225(3) -0.2611(2) -0.00015(16) 0.0293(8) Uani 1 1 d . . . .
C16 C 0.2982(3) -0.1188(3) -0.16336(16) 0.0338(9) Uani 1 1 d . . . .
C23 C 1.0306(3) -0.2692(2) -0.11564(15) 0.0282(8) Uani 1 1 d . . . .
H23 H 1.1100 -0.2888 -0.1097 0.034 Uiso 1 1 calc . . R .
C18 C 0.5063(3) -0.0535(2) -0.09065(15) 0.0280(8) Uani 1 1 d . . . .
H18 H 0.4595 -0.0148 -0.0793 0.034 Uiso 1 1 calc . . R .
C25 C 0.9602(4) -0.2807(3) -0.23050(18) 0.0413(10) Uani 1 1 d . . . .
C29 C 0.6884(3) -0.4155(2) -0.18721(14) 0.0202(7) Uani 1 1 d A . . .
C5 C 0.7360(3) -0.3319(2) 0.03976(13) 0.0211(7) Uani 1 1 d . . . .
F17B F 0.3289(12) -0.2760(14) -0.3335(6) 0.049(5) Uani 0.26(2) 1 d A 2 . U
F16B F 0.4636(19) -0.2659(13) -0.3682(6) 0.053(6) Uani 0.26(2) 1 d A 2 . .
F18B F 0.388(3) -0.384(2) -0.3632(15) 0.049(7) Uani 0.26(2) 1 d A 2 . U


_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 O8 2.336(2) . ?
Tb1 O9 2.373(2) . ?
Tb1 O4 2.356(2) . ?
Tb1 O5 2.336(2) . ?
Tb1 O3 2.368(2) . ?
Tb1 O6 2.401(2) . ?
Tb1 O7 2.351(2) . ?
Tb1 O1 2.357(2) . ?
F15 C30 1.337(3) . ?
F7 C21 1.328(4) . ?
F6 C16 1.328(4) . ?
F2 C20 1.331(4) . ?
F1 C20 1.333(4) . ?
F14 C30 1.337(4) . ?
F9 C21 1.337(4) . ?
F13 C30 1.342(4) . ?
F3 C20 1.342(4) . ?
F8 C21 1.325(4) . ?
F10 C25 1.322(5) . ?
F4 C16 1.331(4) . ?
F18A C26 1.324(12) . ?
F5 C16 1.337(4) . ?
F11 C25 1.315(4) . ?
F12 C25 1.335(5) . ?
F17A C26 1.271(5) . ?
F16A C26 1.403(8) . ?
O8 C29 1.260(4) . ?
O10 C14 1.316(4) . ?
O10 C15 1.460(4) . ?
O9 C14 1.217(4) . ?
O4 C17 1.246(4) . ?
O5 C22 1.243(4) . ?
O3 C19 1.251(4) . ?
O6 C24 1.241(4) . ?
O7 C27 1.246(4) . ?
O2 N2 1.272(3) . ?
O1 N1 1.306(3) . ?
N1 C7 1.330(4) . ?
N1 C5 1.507(4) . ?
N2 C7 1.365(4) . ?
N2 C2 1.513(4) . ?
C3 H3A 0.9600 . ?
C3 H3B 0.9600 . ?
C3 H3C 0.9600 . ?
C3 C2 1.529(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.388(4) . ?
C12 C13 1.381(4) . ?
C14 C11 1.489(4) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C9 H9 0.9300 . ?
C9 C10 1.381(4) . ?
C9 C8 1.395(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.398(4) . ?
C30 C29 1.531(4) . ?
C19 C20 1.536(4) . ?
C19 C18 1.384(4) . ?
C7 C8 1.464(4) 2_644 ?
C27 C26 1.535(4) . ?
C27 C28 1.396(4) . ?
C8 C7 1.464(4) 2_654 ?
C8 C13 1.407(4) . ?
C13 H13 0.9300 . ?
C26 F17B 1.493(12) . ?
C26 F16B 1.177(12) . ?
C26 F18B 1.23(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C4 C5 1.530(5) . ?
C22 C21 1.537(4) . ?
C22 C23 1.397(5) . ?
C24 C23 1.405(5) . ?
C24 C25 1.537(5) . ?
C2 C1 1.519(4) . ?
C2 C5 1.554(4) . ?
C17 C16 1.528(5) . ?
C17 C18 1.397(4) . ?
C28 H28 0.9300 . ?
C28 C29 1.385(4) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C6 C5 1.513(4) . ?
C23 H23 0.9300 . ?
C18 H18 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
O8 Tb1 O9 140.73(7) . . ?
O8 Tb1 O4 115.67(7) . . ?
O8 Tb1 O3 143.31(7) . . ?
O8 Tb1 O6 72.71(8) . . ?
O8 Tb1 O7 73.81(7) . . ?
O8 Tb1 O1 75.60(7) . . ?
O9 Tb1 O6 69.36(8) . . ?
O4 Tb1 O9 86.25(8) . . ?
O4 Tb1 O3 73.19(7) . . ?
O4 Tb1 O6 136.28(7) . . ?
O4 Tb1 O1 71.52(7) . . ?
O5 Tb1 O8 80.55(7) . . ?
O5 Tb1 O9 96.74(8) . . ?
O5 Tb1 O4 149.40(7) . . ?
O5 Tb1 O3 78.80(7) . . ?
O5 Tb1 O6 71.76(8) . . ?
O5 Tb1 O7 140.65(8) . . ?
O5 Tb1 O1 89.34(7) . . ?
O3 Tb1 O9 72.00(7) . . ?
O3 Tb1 O6 127.31(8) . . ?
O7 Tb1 O9 85.33(7) . . ?
O7 Tb1 O4 69.88(7) . . ?
O7 Tb1 O3 137.57(7) . . ?
O7 Tb1 O6 72.38(8) . . ?
O7 Tb1 O1 111.91(7) . . ?
O1 Tb1 O9 143.67(8) . . ?
O1 Tb1 O3 74.18(7) . . ?
O1 Tb1 O6 145.21(7) . . ?
C29 O8 Tb1 133.16(19) . . ?
C14 O10 C15 116.4(3) . . ?
C14 O9 Tb1 171.9(2) . . ?
C17 O4 Tb1 134.7(2) . . ?
C22 O5 Tb1 136.1(2) . . ?
C19 O3 Tb1 133.7(2) . . ?
C24 O6 Tb1 134.1(2) . . ?
C27 O7 Tb1 134.0(2) . . ?
N1 O1 Tb1 139.36(18) . . ?
O1 N1 C7 126.5(2) . . ?
O1 N1 C5 120.9(2) . . ?
C7 N1 C5 112.0(2) . . ?
O2 N2 C7 126.4(3) . . ?
O2 N2 C2 123.1(2) . . ?
C7 N2 C2 110.1(2) . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C13 C12 C11 120.2(3) . . ?
O10 C14 C11 113.7(3) . . ?
O9 C14 O10 123.7(3) . . ?
O9 C14 C11 122.5(3) . . ?
O10 C15 H15A 109.5 . . ?
O10 C15 H15B 109.5 . . ?
O10 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C10 C9 H9 119.8 . . ?
C10 C9 C8 120.5(3) . . ?
C8 C9 H9 119.8 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.4(3) . . ?
C11 C10 H10 120.3 . . ?
C12 C11 C14 118.4(3) . . ?
C12 C11 C10 120.5(3) . . ?
C10 C11 C14 121.1(3) . . ?
F15 C30 F14 107.5(3) . . ?
F15 C30 F13 106.8(3) . . ?
F15 C30 C29 111.9(3) . . ?
F14 C30 F13 107.3(3) . . ?
F14 C30 C29 113.4(3) . . ?
F13 C30 C29 109.6(3) . . ?
O3 C19 C20 113.7(3) . . ?
O3 C19 C18 128.6(3) . . ?
C18 C19 C20 117.6(3) . . ?
N1 C7 N2 108.4(3) . . ?
N1 C7 C8 126.2(3) . 2_644 ?
N2 C7 C8 125.4(3) . 2_644 ?
O7 C27 C26 114.8(3) . . ?
O7 C27 C28 127.7(3) . . ?
C28 C27 C26 117.6(3) . . ?
C9 C8 C7 120.6(3) . 2_654 ?
C9 C8 C13 119.7(3) . . ?
C13 C8 C7 119.6(3) . 2_654 ?
C12 C13 C8 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C8 C13 H13 120.2 . . ?
F18A C26 F16A 102.2(6) . . ?
F18A C26 C27 112.9(6) . . ?
F18A C26 F17B 82.5(9) . . ?
F17A C26 F18A 113.2(7) . . ?
F17A C26 F16A 104.7(5) . . ?
F17A C26 C27 114.6(3) . . ?
F17A C26 F17B 43.4(6) . . ?
F16A C26 C27 108.0(4) . . ?
F16A C26 F17B 143.6(7) . . ?
F17B C26 C27 103.0(6) . . ?
F16B C26 F18A 126.6(8) . . ?
F16B C26 F17A 61.4(10) . . ?
F16B C26 F16A 44.3(10) . . ?
F16B C26 C27 116.7(6) . . ?
F16B C26 F17B 104.1(9) . . ?
F16B C26 F18B 115.0(16) . . ?
F18B C26 F18A 16.2(18) . . ?
F18B C26 F17A 120.1(15) . . ?
F18B C26 F16A 86.1(15) . . ?
F18B C26 C27 117.2(15) . . ?
F18B C26 F17B 96.6(14) . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
O5 C22 C21 114.4(3) . . ?
O5 C22 C23 128.1(3) . . ?
C23 C22 C21 117.4(3) . . ?
O6 C24 C23 127.5(3) . . ?
O6 C24 C25 114.2(3) . . ?
C23 C24 C25 118.3(3) . . ?
N2 C2 C3 105.7(3) . . ?
N2 C2 C1 110.6(3) . . ?
N2 C2 C5 99.5(2) . . ?
C3 C2 C5 112.7(3) . . ?
C1 C2 C3 111.5(3) . . ?
C1 C2 C5 115.7(3) . . ?
O4 C17 C16 115.6(3) . . ?
O4 C17 C18 127.4(3) . . ?
C18 C17 C16 116.9(3) . . ?
C27 C28 H28 119.1 . . ?
C29 C28 C27 121.8(3) . . ?
C29 C28 H28 119.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
F2 C20 F1 107.7(3) . . ?
F2 C20 F3 106.9(3) . . ?
F2 C20 C19 112.0(3) . . ?
F1 C20 F3 106.9(3) . . ?
F1 C20 C19 113.3(3) . . ?
F3 C20 C19 109.7(3) . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
F7 C21 F9 106.6(3) . . ?
F7 C21 C22 111.3(3) . . ?
F9 C21 C22 109.6(3) . . ?
F8 C21 F7 107.6(3) . . ?
F8 C21 F9 107.6(3) . . ?
F8 C21 C22 113.7(3) . . ?
F6 C16 F4 107.1(3) . . ?
F6 C16 F5 107.2(3) . . ?
F6 C16 C17 112.4(3) . . ?
F4 C16 F5 107.1(3) . . ?
F4 C16 C17 110.8(3) . . ?
F5 C16 C17 112.0(3) . . ?
C22 C23 C24 120.3(3) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C19 C18 C17 121.6(3) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
F10 C25 F12 107.0(3) . . ?
F10 C25 C24 110.4(3) . . ?
F11 C25 F10 107.1(3) . . ?
F11 C25 F12 107.6(3) . . ?
F11 C25 C24 113.9(3) . . ?
F12 C25 C24 110.4(3) . . ?
O8 C29 C30 114.7(3) . . ?
O8 C29 C28 128.0(3) . . ?
C28 C29 C30 117.3(3) . . ?
N1 C5 C4 105.9(3) . . ?
N1 C5 C2 98.9(2) . . ?
N1 C5 C6 110.9(2) . . ?
C4 C5 C2 114.0(3) . . ?
C6 C5 C4 110.9(3) . . ?
C6 C5 C2 115.3(3) . . ?

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 O8 C29 C30 162.1(2) . . . . ?
Tb1 O8 C29 C28 -15.4(5) . . . . ?
Tb1 O9 C14 O10 -84.0(16) . . . . ?
Tb1 O9 C14 C11 97.2(16) . . . . ?
Tb1 O4 C17 C16 -165.5(2) . . . . ?
Tb1 O4 C17 C18 12.1(5) . . . . ?
Tb1 O5 C22 C21 -169.6(2) . . . . ?
Tb1 O5 C22 C23 8.3(5) . . . . ?
Tb1 O3 C19 C20 174.11(19) . . . . ?
Tb1 O3 C19 C18 -2.0(5) . . . . ?
Tb1 O6 C24 C23 -13.4(6) . . . . ?
Tb1 O6 C24 C25 168.4(2) . . . . ?
Tb1 O7 C27 C26 -176.3(2) . . . . ?
Tb1 O7 C27 C28 2.7(5) . . . . ?
Tb1 O1 N1 C7 -81.4(4) . . . . ?
Tb1 O1 N1 C5 108.0(3) . . . . ?
F15 C30 C29 O8 29.2(4) . . . . ?
F15 C30 C29 C28 -152.9(3) . . . . ?
F14 C30 C29 O8 151.1(3) . . . . ?
F14 C30 C29 C28 -31.1(4) . . . . ?
F13 C30 C29 O8 -89.1(3) . . . . ?
F13 C30 C29 C28 88.7(3) . . . . ?
O8 Tb1 O9 C14 -22.1(16) . . . . ?
O8 Tb1 O4 C17 132.7(3) . . . . ?
O8 Tb1 O5 C22 62.1(3) . . . . ?
O8 Tb1 O3 C19 -106.6(3) . . . . ?
O8 Tb1 O6 C24 -70.5(3) . . . . ?
O8 Tb1 O7 C27 -7.9(3) . . . . ?
O8 Tb1 O1 N1 27.6(3) . . . . ?
O10 C14 C11 C12 165.4(3) . . . . ?
O10 C14 C11 C10 -16.6(4) . . . . ?
O9 Tb1 O8 C29 -46.8(3) . . . . ?
O9 Tb1 O4 C17 -81.3(3) . . . . ?
O9 Tb1 O5 C22 -78.3(3) . . . . ?
O9 Tb1 O3 C19 95.5(3) . . . . ?
O9 Tb1 O6 C24 119.9(3) . . . . ?
O9 Tb1 O7 C27 138.5(3) . . . . ?
O9 Tb1 O1 N1 -153.3(2) . . . . ?
O9 C14 C11 C12 -15.7(5) . . . . ?
O9 C14 C11 C10 162.3(3) . . . . ?
O4 Tb1 O8 C29 71.4(3) . . . . ?
O4 Tb1 O9 C14 -149.4(16) . . . . ?
O4 Tb1 O5 C22 -172.3(3) . . . . ?
O4 Tb1 O3 C19 4.0(3) . . . . ?
O4 Tb1 O6 C24 -179.8(3) . . . . ?
O4 Tb1 O7 C27 -133.8(3) . . . . ?
O4 Tb1 O1 N1 151.5(3) . . . . ?
O4 C17 C16 F6 -10.2(4) . . . . ?
O4 C17 C16 F4 109.5(3) . . . . ?
O4 C17 C16 F5 -131.0(3) . . . . ?
O4 C17 C18 C19 -6.1(5) . . . . ?
O5 Tb1 O8 C29 -135.9(3) . . . . ?
O5 Tb1 O9 C14 61.2(16) . . . . ?
O5 Tb1 O4 C17 15.6(4) . . . . ?
O5 Tb1 O3 C19 -163.5(3) . . . . ?
O5 Tb1 O6 C24 15.0(3) . . . . ?
O5 Tb1 O7 C27 43.6(3) . . . . ?
O5 Tb1 O1 N1 -52.8(3) . . . . ?
O5 C22 C21 F7 -35.5(4) . . . . ?
O5 C22 C21 F9 82.2(4) . . . . ?
O5 C22 C21 F8 -157.3(3) . . . . ?
O5 C22 C23 C24 2.3(5) . . . . ?
O3 Tb1 O8 C29 167.6(2) . . . . ?
O3 Tb1 O9 C14 137.0(16) . . . . ?
O3 Tb1 O4 C17 -9.0(3) . . . . ?
O3 Tb1 O5 C22 -148.4(3) . . . . ?
O3 Tb1 O6 C24 74.5(3) . . . . ?
O3 Tb1 O7 C27 -164.8(3) . . . . ?
O3 Tb1 O1 N1 -131.3(3) . . . . ?
O3 C19 C20 F2 37.5(4) . . . . ?
O3 C19 C20 F1 159.5(3) . . . . ?
O3 C19 C20 F3 -81.1(3) . . . . ?
O3 C19 C18 C17 1.0(5) . . . . ?
O6 Tb1 O8 C29 -62.2(3) . . . . ?
O6 Tb1 O9 C14 -6.4(16) . . . . ?
O6 Tb1 O4 C17 -135.9(3) . . . . ?
O6 Tb1 O5 C22 -12.7(3) . . . . ?
O6 Tb1 O3 C19 140.0(2) . . . . ?
O6 Tb1 O7 C27 68.7(3) . . . . ?
O6 Tb1 O1 N1 2.8(3) . . . . ?
O6 C24 C23 C22 0.6(6) . . . . ?
O6 C24 C25 F10 68.5(4) . . . . ?
O6 C24 C25 F11 -170.9(3) . . . . ?
O6 C24 C25 F12 -49.7(5) . . . . ?
O7 Tb1 O8 C29 13.9(3) . . . . ?
O7 Tb1 O9 C14 -79.3(16) . . . . ?
O7 Tb1 O4 C17 -167.7(3) . . . . ?
O7 Tb1 O5 C22 12.6(3) . . . . ?
O7 Tb1 O3 C19 34.4(3) . . . . ?
O7 Tb1 O6 C24 -148.5(3) . . . . ?
O7 Tb1 O1 N1 93.2(3) . . . . ?
O7 C27 C26 F18A -138.8(6) . . . . ?
O7 C27 C26 F17A -7.2(9) . . . . ?
O7 C27 C26 F16A 109.0(6) . . . . ?
O7 C27 C26 F17B -51.5(11) . . . . ?
O7 C27 C26 F16B 61.8(17) . . . . ?
O7 C27 C26 F18B -156.1(18) . . . . ?
O7 C27 C28 C29 2.7(5) . . . . ?
O2 N2 C7 N1 175.0(3) . . . . ?
O2 N2 C7 C8 -6.6(5) . . . 2_644 ?
O2 N2 C2 C3 84.5(3) . . . . ?
O2 N2 C2 C1 -36.3(4) . . . . ?
O2 N2 C2 C5 -158.5(3) . . . . ?
O1 Tb1 O8 C29 132.3(3) . . . . ?
O1 Tb1 O9 C14 159.3(15) . . . . ?
O1 Tb1 O4 C17 69.5(3) . . . . ?
O1 Tb1 O5 C22 137.6(3) . . . . ?
O1 Tb1 O3 C19 -71.0(3) . . . . ?
O1 Tb1 O6 C24 -45.2(4) . . . . ?
O1 Tb1 O7 C27 -74.5(3) . . . . ?
O1 N1 C7 N2 177.5(3) . . . . ?
O1 N1 C7 C8 -0.9(5) . . . 2_644 ?
O1 N1 C5 C4 81.5(3) . . . . ?
O1 N1 C5 C2 -160.3(2) . . . . ?
O1 N1 C5 C6 -38.8(4) . . . . ?
N2 C2 C5 N1 -30.7(3) . . . . ?
N2 C2 C5 C4 81.2(3) . . . . ?
N2 C2 C5 C6 -148.9(3) . . . . ?
C3 C2 C5 N1 80.9(3) . . . . ?
C3 C2 C5 C4 -167.1(3) . . . . ?
C3 C2 C5 C6 -37.3(4) . . . . ?
C15 O10 C14 O9 0.7(5) . . . . ?
C15 O10 C14 C11 179.6(3) . . . . ?
C9 C10 C11 C12 1.7(5) . . . . ?
C9 C10 C11 C14 -176.2(3) . . . . ?
C9 C8 C13 C12 1.4(5) . . . . ?
C10 C9 C8 C7 177.0(3) . . . 2_654 ?
C10 C9 C8 C13 0.5(5) . . . . ?
C11 C12 C13 C8 -1.8(5) . . . . ?
C7 N1 C5 C4 -90.3(3) . . . . ?
C7 N1 C5 C2 27.8(3) . . . . ?
C7 N1 C5 C6 149.3(3) . . . . ?
C7 N2 C2 C3 -89.0(3) . . . . ?
C7 N2 C2 C1 150.2(3) . . . . ?
C7 N2 C2 C5 28.0(3) . . . . ?
C7 C8 C13 C12 -175.0(3) 2_654 . . . ?
C27 C28 C29 O8 3.8(5) . . . . ?
C27 C28 C29 C30 -173.7(3) . . . . ?
C8 C9 C10 C11 -2.1(5) . . . . ?
C13 C12 C11 C14 178.2(3) . . . . ?
C13 C12 C11 C10 0.2(5) . . . . ?
C26 C27 C28 C29 -178.4(3) . . . . ?
C2 N2 C7 N1 -11.8(3) . . . . ?
C2 N2 C7 C8 166.7(3) . . . 2_644 ?
C28 C27 C26 F18A 42.2(7) . . . . ?
C28 C27 C26 F17A 173.8(8) . . . . ?
C28 C27 C26 F16A -70.1(7) . . . . ?
C28 C27 C26 F17B 129.4(11) . . . . ?
C28 C27 C26 F16B -117.3(17) . . . . ?
C28 C27 C26 F18B 24.9(18) . . . . ?
C1 C2 C5 N1 -149.1(3) . . . . ?
C1 C2 C5 C4 -37.2(4) . . . . ?
C1 C2 C5 C6 92.6(3) . . . . ?
C20 C19 C18 C17 -174.9(3) . . . . ?
C21 C22 C23 C24 -179.9(3) . . . . ?
C16 C17 C18 C19 171.4(3) . . . . ?
C23 C22 C21 F7 146.3(3) . . . . ?
C23 C22 C21 F9 -95.9(4) . . . . ?
C23 C22 C21 F8 24.5(4) . . . . ?
C23 C24 C25 F10 -109.9(4) . . . . ?
C23 C24 C25 F11 10.7(5) . . . . ?
C23 C24 C25 F12 131.9(4) . . . . ?
C18 C19 C20 F2 -145.9(3) . . . . ?
C18 C19 C20 F1 -23.9(4) . . . . ?
C18 C19 C20 F3 95.5(4) . . . . ?
C18 C17 C16 F6 171.9(3) . . . . ?
C18 C17 C16 F4 -68.3(4) . . . . ?
C18 C17 C16 F5 51.2(4) . . . . ?
C25 C24 C23 C22 178.7(3) . . . . ?
C5 N1 C7 N2 -11.2(3) . . . . ?
C5 N1 C7 C8 170.4(3) . . . 2_644 ?

_exptl_crystal_recrystallization_method 'Vapour Deposition'
_chemical_properties_physical    Heat-sensitive
_exptl_crystal_preparation       'Magnetic properties'
