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

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

data_1
_audit_block_doi                 10.5517/ccdc.csd.cc1yxgjv
_database_code_depnum_ccdc_archive 'CCDC 1814818'
_audit_update_record             
;
2018-01-05 deposited with the CCDC.
2018-02-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H45 Co2 F42 N8 O18 Tb'
_chemical_formula_sum            'C69 H45 Co2 F42 N8 O18 Tb'
_chemical_formula_weight         2348.92

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'
Co Co 0.3494 0.9721 '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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_HALL  '-P 2n 2ab'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   35.840(8)
_cell_length_b                   12.056(3)
_cell_length_c                   22.196(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     9591(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    3840
_cell_measurement_theta_min      3.1
_cell_measurement_theta_max      27.4

_exptl_crystal_description       needle
_exptl_crystal_colour            blue
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4624
_exptl_absorpt_coefficient_mu    1.216
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.736
_exptl_absorpt_correction_T_max  0.784
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(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  'CCD area detector'
_diffrn_measurement_method       'profile data from ω-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            78784
_diffrn_reflns_av_R_equivalents  0.1982
_diffrn_reflns_av_sigmaI/netI    0.1129
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.02
_diffrn_reflns_theta_max         25.01
_reflns_number_total             8462
_reflns_number_gt                4192
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b42 (Rigaku, 2015)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.1000P)²+100.0000P] 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         8445
_refine_ls_number_parameters     636
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1926
_refine_ls_R_factor_gt           0.0958
_refine_ls_wR_factor_ref         0.2818
_refine_ls_wR_factor_gt          0.2170
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.044
_refine_ls_shift/su_mean         0.001

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 0.0000 0.79484(7) 0.2500 0.0501(3) Uani 1 2 d S . .
Co1 Co 0.25691(4) 0.92201(13) 0.43065(9) 0.0526(5) Uani 1 1 d . . .
F12 F 0.1645(3) 0.9968(13) 0.6117(6) 0.145(5) Uani 1 1 d . . .
F11 F 0.1449(3) 0.9313(15) 0.5289(7) 0.169(7) Uani 1 1 d . . .
F10 F 0.1604(3) 1.0959(13) 0.5335(7) 0.147(5) Uani 1 1 d . . .
F4 F -0.0357(5) 0.3904(12) 0.1288(8) 0.189(7) Uani 1 1 d . . .
F9 F 0.0922(3) 1.1023(11) 0.2203(6) 0.134(5) Uani 1 1 d . . .
F7 F 0.0639(3) 1.2281(9) 0.2698(8) 0.169(7) Uani 1 1 d . . .
F2 F -0.1207(3) 0.5876(13) 0.3024(7) 0.153(6) Uani 1 1 d . . .
F1 F -0.1353(3) 0.7244(11) 0.2500(7) 0.137(5) Uani 1 1 d . . .
F3 F -0.1379(3) 0.5707(11) 0.2121(6) 0.137(5) Uani 1 1 d . . .
F8 F 0.0869(3) 1.0901(11) 0.3147(7) 0.131(4) Uani 1 1 d . . .
F21 F 0.2188(5) 1.0763(12) 0.2441(6) 0.153(5) Uani 1 1 d . . .
F6 F 0.0022(3) 0.4979(9) 0.0868(6) 0.121(4) Uani 1 1 d . . .
F19 F 0.2297(7) 0.9248(15) 0.1990(8) 0.222(9) Uani 1 1 d . . .
F20 F 0.1855(5) 0.9375(14) 0.2601(8) 0.187(8) Uani 1 1 d . . .
F5 F 0.0155(6) 0.4149(13) 0.1658(9) 0.216(10) Uani 1 1 d . . .
O5 O 0.0384(2) 0.9511(8) 0.2595(4) 0.060(3) Uani 1 1 d . . .
O1 O -0.0061(2) 0.8658(8) 0.3469(4) 0.058(2) Uani 1 1 d . . .
O9 O 0.2331(3) 0.9637(7) 0.3510(5) 0.063(3) Uani 1 1 d . . .
O2 O -0.0005(3) 0.7499(10) 0.5444(5) 0.089(3) Uani 1 1 d . . .
O3 O -0.0615(2) 0.7300(7) 0.2477(5) 0.058(2) Uani 1 1 d . . .
O6 O 0.2142(2) 0.9868(7) 0.4798(5) 0.057(3) Uani 1 1 d . . .
O4 O -0.0006(3) 0.6385(8) 0.1850(4) 0.067(2) Uani 1 1 d . . .
O7 O 0.2825(3) 0.8758(8) 0.5084(6) 0.071(3) Uani 1 1 d . . .
O8 O 0.3001(3) 0.8537(8) 0.3869(7) 0.078(3) Uani 1 1 d . . .
N1 N -0.0156(3) 0.8351(11) 0.4002(6) 0.071(4) Uani 1 1 d . . .
N3 N 0.2235(3) 0.7728(8) 0.4247(5) 0.053(3) Uani 1 1 d . . .
N2 N -0.0131(3) 0.7775(12) 0.4935(6) 0.076(4) Uani 1 1 d . . .
C31 C 0.2198(9) 0.967(2) 0.2523(13) 0.134(9) Uani 1 1 d . . .
C10 C -0.0839(4) 0.8410(15) 0.3788(7) 0.082(5) Uani 1 1 d . . .
H10B H -0.0827 0.8934 0.3462 0.123 Uiso 1 1 calc R . .
H10C H -0.1083 0.8434 0.3967 0.123 Uiso 1 1 calc R . .
H10A H -0.0792 0.7677 0.3636 0.123 Uiso 1 1 calc R . .
C14 C 0.1623(3) 0.6955(10) 0.4247(6) 0.053(3) Uani 1 1 d . . .
C34 C 0.3020(6) 0.8402(14) 0.3335(14) 0.090(6) Uani 1 1 d . . .
C13 C -0.0713(5) 0.8516(19) 0.5396(8) 0.117(7) Uani 1 1 d . . .
H13B H -0.0965 0.8741 0.5310 0.175 Uiso 1 1 calc R . .
H13C H -0.0569 0.9152 0.5514 0.175 Uiso 1 1 calc R . .
H13A H -0.0715 0.7984 0.5718 0.175 Uiso 1 1 calc R . .
C6 C 0.0614(4) 0.6769(12) 0.4697(7) 0.069(4) Uani 1 1 d . . .
H6 H 0.0465 0.6372 0.4965 0.083 Uiso 1 1 calc R . .
C28 C 0.2327(6) 0.9174(19) 0.5747(9) 0.109(7) Uani 1 1 d . . .
H28 H 0.2256 0.9116 0.6148 0.130 Uiso 1 1 calc R . .
C26 C 0.1688(7) 0.997(2) 0.5529(11) 0.106(6) Uani 1 1 d . . .
C27 C 0.2090(4) 0.9668(14) 0.5338(10) 0.076(5) Uani 1 1 d . . .
C11 C -0.0503(5) 0.9945(14) 0.4386(9) 0.096(6) Uani 1 1 d . . .
H11B H -0.0319 1.0079 0.4690 0.144 Uiso 1 1 calc R . .
H11C H -0.0739 1.0232 0.4517 0.144 Uiso 1 1 calc R . .
H11A H -0.0430 1.0307 0.4019 0.144 Uiso 1 1 calc R . .
C23 C 0.0695(5) 1.1200(17) 0.2655(11) 0.094(6) Uani 1 1 d . . .
C18 C -0.1183(5) 0.6313(16) 0.2495(12) 0.089(5) Uani 1 1 d . . .
C2 C 0.0681(4) 0.8243(12) 0.3958(6) 0.059(4) Uani 1 1 d . . .
H2 H 0.0575 0.8797 0.3722 0.071 Uiso 1 1 calc R . .
C32 C 0.2455(6) 0.9306(13) 0.3021(10) 0.083(5) Uani 1 1 d . . .
C24 C 0.0335(4) 1.0545(15) 0.2581(7) 0.075(5) Uani 1 1 d . . .
C19 C -0.0768(4) 0.6403(15) 0.2312(7) 0.071(5) Uani 1 1 d . . .
C22 C -0.0093(7) 0.463(2) 0.1423(11) 0.111(8) Uani 1 1 d . . .
C33 C 0.2783(7) 0.8721(16) 0.2888(11) 0.103(7) Uani 1 1 d . . .
H33 H 0.2840 0.8549 0.2490 0.124 Uiso 1 1 calc R . .
C16 C 0.2363(3) 0.6708(9) 0.4301(6) 0.052(3) Uani 1 1 d . . .
H16 H 0.2620 0.6625 0.4339 0.063 Uiso 1 1 calc R . .
C4 C 0.1216(3) 0.7155(11) 0.4267(7) 0.056(3) Uani 1 1 d . . .
C15 C 0.1868(3) 0.7835(9) 0.4220(6) 0.049(3) Uani 1 1 d . . .
H15 H 0.1769 0.8545 0.4179 0.059 Uiso 1 1 calc R . .
C21 C -0.0246(5) 0.5627(14) 0.1766(8) 0.078(5) Uani 1 1 d . . .
C1 C 0.0466(4) 0.7628(12) 0.4348(7) 0.065(4) Uani 1 1 d . . .
C8 C -0.0537(4) 0.8712(14) 0.4276(8) 0.075(5) Uani 1 1 d . . .
C29 C 0.2675(5) 0.8756(17) 0.5564(11) 0.095(6) Uani 1 1 d . . .
C12 C -0.0702(4) 0.6859(15) 0.4735(10) 0.101(6) Uani 1 1 d . . .
H12C H -0.0931 0.6785 0.4955 0.152 Uiso 1 1 calc R . .
H12B H -0.0527 0.6309 0.4872 0.152 Uiso 1 1 calc R . .
H12A H -0.0748 0.6755 0.4313 0.152 Uiso 1 1 calc R . .
C3 C 0.1057(3) 0.8014(11) 0.3926(6) 0.056(3) Uani 1 1 d . . .
H3 H 0.1208 0.8437 0.3674 0.067 Uiso 1 1 calc R . .
C5 C 0.0992(4) 0.6526(13) 0.4630(7) 0.069(4) Uani 1 1 d . . .
H5 H 0.1094 0.5927 0.4837 0.083 Uiso 1 1 calc R . .
C9 C -0.0542(4) 0.7997(16) 0.4839(7) 0.080(5) Uani 1 1 d . . .
C25 C 0.0000 1.1098(15) 0.2500 0.079(7) Uani 1 2 d S . .
H25 H 0.0000 1.1870 0.2500 0.095 Uiso 1 2 calc SR . .
C7 C 0.0063(4) 0.7876(13) 0.4427(7) 0.070(4) Uani 1 1 d . . .
C20 C -0.0613(5) 0.5582(14) 0.1976(8) 0.080(5) Uani 1 1 d . . .
H20 H -0.0758 0.4965 0.1881 0.096 Uiso 1 1 calc R . .
F17 F 0.3377(3) 0.6762(10) 0.3360(8) 0.155(6) Uani 1 1 d . . .
F16 F 0.3682(3) 0.8276(10) 0.3375(8) 0.152(6) Uani 1 1 d . . .
F18 F 0.3432(5) 0.7718(16) 0.2562(9) 0.211(10) Uani 1 1 d . . .
F14 F 0.3248(5) 0.826(2) 0.6000(8) 0.219(10) Uani 1 1 d . . .
C35 C 0.3385(6) 0.777(2) 0.3106(17) 0.134(10) Uani 1 1 d . . .
F15 F 0.2873(8) 0.724(3) 0.6038(11) 0.292(15) Uani 1 1 d . . .
F13 F 0.2844(10) 0.867(4) 0.6580(11) 0.43(4) Uani 1 1 d . . .
C30 C 0.2893(13) 0.826(3) 0.626(3) 0.26(4) Uani 1 1 d . . .
N4 N 0.2158(3) 0.5783(8) 0.4306(6) 0.056(3) Uani 1 1 d . . .
C17 C 0.1786(3) 0.5922(10) 0.4294(6) 0.056(4) Uani 1 1 d . . .
H17 H 0.1633 0.5301 0.4318 0.067 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 O1 2.325(9) . ?
Tb1 O1 2.325(9) 4 ?
Tb1 O3 2.339(8) . ?
Tb1 O3 2.339(8) 4 ?
Tb1 O5 2.342(9) 4 ?
Tb1 O5 2.342(9) . ?
Tb1 O4 2.374(10) . ?
Tb1 O4 2.374(10) 4 ?
Co1 O8 2.003(11) . ?
Co1 O9 2.027(11) . ?
Co1 O7 2.032(12) . ?
Co1 O6 2.036(10) . ?
Co1 N4 2.123(9) 7_665 ?
Co1 N3 2.166(10) . ?
F12 C26 1.31(2) . ?
F11 C26 1.28(2) . ?
F10 C26 1.31(2) . ?
F4 C22 1.33(2) . ?
F9 C23 1.31(2) . ?
F7 C23 1.32(2) . ?
F2 C18 1.29(2) . ?
F1 C18 1.28(2) . ?
F3 C18 1.31(2) . ?
F8 C23 1.31(2) . ?
F21 C31 1.33(3) . ?
F6 C22 1.37(2) . ?
F19 C31 1.34(3) . ?
F20 C31 1.29(3) . ?
F5 C22 1.18(3) . ?
O5 C24 1.259(18) . ?
O1 N1 1.285(15) . ?
O9 C32 1.24(2) . ?
O2 N2 1.261(15) . ?
O3 C19 1.267(17) . ?
O6 C27 1.24(2) . ?
O4 C21 1.270(19) . ?
O7 C29 1.19(2) . ?
O8 C34 1.20(2) . ?
N1 C7 1.353(19) . ?
N1 C8 1.557(18) . ?
N3 C16 1.319(14) . ?
N3 C15 1.323(14) . ?
N2 C7 1.330(19) . ?
N2 C9 1.512(19) . ?
C31 C32 1.50(3) . ?
C10 C8 1.58(2) . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C10 H10A 0.9600 . ?
C14 C15 1.378(16) . ?
C14 C17 1.378(17) . ?
C14 C4 1.479(17) . ?
C34 C33 1.36(3) . ?
C34 C35 1.60(3) . ?
C13 C9 1.52(2) . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C13 H13A 0.9600 . ?
C6 C5 1.395(19) . ?
C6 C1 1.398(19) . ?
C6 H6 0.9300 . ?
C28 C27 1.38(2) . ?
C28 C29 1.40(3) . ?
C28 H28 0.9300 . ?
C26 C27 1.55(2) . ?
C11 C8 1.51(2) . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C11 H11A 0.9600 . ?
C23 C24 1.52(2) . ?
C18 C19 1.55(2) . ?
C2 C1 1.377(19) . ?
C2 C3 1.379(17) . ?
C2 H2 0.9300 . ?
C32 C33 1.40(3) . ?
C24 C25 1.385(19) . ?
C19 C20 1.36(2) . ?
C22 C21 1.52(3) . ?
C33 H33 0.9300 . ?
C16 N4 1.335(14) . ?
C16 H16 0.9300 . ?
C4 C5 1.367(19) . ?
C4 C3 1.404(18) . ?
C15 H15 0.9300 . ?
C21 C20 1.40(2) . ?
C1 C7 1.49(2) . ?
C8 C9 1.52(2) . ?
C29 C30 1.83(6) . ?
C12 C9 1.51(2) . ?
C12 H12C 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12A 0.9600 . ?
C3 H3 0.9300 . ?
C5 H5 0.9300 . ?
C25 C24 1.385(19) 4 ?
C25 H25 0.9300 . ?
C20 H20 0.9300 . ?
F17 C35 1.34(3) . ?
F16 C35 1.36(3) . ?
F18 C35 1.22(3) . ?
F14 C30 1.40(6) . ?
F15 C30 1.32(5) . ?
F13 C30 0.88(6) . ?
N4 C17 1.346(15) . ?
N4 Co1 2.123(9) 7_655 ?
C17 H17 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 Tb1 O1 136.8(5) . 4 ?
O1 Tb1 O3 93.1(3) . . ?
O1 Tb1 O3 101.0(3) 4 . ?
O1 Tb1 O3 101.0(3) . 4 ?
O1 Tb1 O3 93.1(3) 4 4 ?
O3 Tb1 O3 140.9(4) . 4 ?
O1 Tb1 O5 74.5(3) . 4 ?
O1 Tb1 O5 71.1(3) 4 4 ?
O3 Tb1 O5 73.3(3) . 4 ?
O3 Tb1 O5 145.5(3) 4 4 ?
O1 Tb1 O5 71.1(3) . . ?
O1 Tb1 O5 74.5(3) 4 . ?
O3 Tb1 O5 145.5(3) . . ?
O3 Tb1 O5 73.3(3) 4 . ?
O5 Tb1 O5 72.9(4) 4 . ?
O1 Tb1 O4 148.6(3) . . ?
O1 Tb1 O4 74.4(3) 4 . ?
O3 Tb1 O4 73.3(3) . . ?
O3 Tb1 O4 75.9(3) 4 . ?
O5 Tb1 O4 125.3(3) 4 . ?
O5 Tb1 O4 134.3(3) . . ?
O1 Tb1 O4 74.4(3) . 4 ?
O1 Tb1 O4 148.6(3) 4 4 ?
O3 Tb1 O4 75.9(3) . 4 ?
O3 Tb1 O4 73.3(3) 4 4 ?
O5 Tb1 O4 134.3(3) 4 4 ?
O5 Tb1 O4 125.3(3) . 4 ?
O4 Tb1 O4 74.8(5) . 4 ?
O8 Co1 O9 90.3(5) . . ?
O8 Co1 O7 87.2(5) . . ?
O9 Co1 O7 177.4(4) . . ?
O8 Co1 O6 176.5(5) . . ?
O9 Co1 O6 93.2(4) . . ?
O7 Co1 O6 89.4(5) . . ?
O8 Co1 N4 90.5(4) . 7_665 ?
O9 Co1 N4 88.5(4) . 7_665 ?
O7 Co1 N4 92.1(4) . 7_665 ?
O6 Co1 N4 90.3(4) . 7_665 ?
O8 Co1 N3 93.3(4) . . ?
O9 Co1 N3 85.4(4) . . ?
O7 Co1 N3 94.2(4) . . ?
O6 Co1 N3 86.3(4) . . ?
N4 Co1 N3 172.8(4) 7_665 . ?
C24 O5 Tb1 135.4(9) . . ?
N1 O1 Tb1 140.4(9) . . ?
C32 O9 Co1 122.2(11) . . ?
C19 O3 Tb1 134.5(9) . . ?
C27 O6 Co1 123.8(10) . . ?
C21 O4 Tb1 131.8(10) . . ?
C29 O7 Co1 123.8(12) . . ?
C34 O8 Co1 125.3(14) . . ?
O1 N1 C7 127.6(11) . . ?
O1 N1 C8 120.8(12) . . ?
C7 N1 C8 110.7(13) . . ?
C16 N3 C15 116.3(10) . . ?
C16 N3 Co1 125.1(8) . . ?
C15 N3 Co1 118.2(8) . . ?
O2 N2 C7 126.8(13) . . ?
O2 N2 C9 121.5(13) . . ?
C7 N2 C9 111.7(13) . . ?
F20 C31 F21 105(3) . . ?
F20 C31 F19 106(2) . . ?
F21 C31 F19 105(2) . . ?
F20 C31 C32 114(2) . . ?
F21 C31 C32 114(2) . . ?
F19 C31 C32 112(3) . . ?
C8 C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
H10B C10 H10A 109.5 . . ?
H10C C10 H10A 109.5 . . ?
C15 C14 C17 115.5(11) . . ?
C15 C14 C4 120.2(11) . . ?
C17 C14 C4 124.2(12) . . ?
O8 C34 C33 130.4(19) . . ?
O8 C34 C35 115(2) . . ?
C33 C34 C35 114(2) . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
H13B C13 H13A 109.5 . . ?
H13C C13 H13A 109.5 . . ?
C5 C6 C1 117.8(14) . . ?
C5 C6 H6 121.1 . . ?
C1 C6 H6 121.1 . . ?
C27 C28 C29 120.8(19) . . ?
C27 C28 H28 119.6 . . ?
C29 C28 H28 119.6 . . ?
F11 C26 F10 106(2) . . ?
F11 C26 F12 110(2) . . ?
F10 C26 F12 107.5(19) . . ?
F11 C26 C27 111.4(17) . . ?
F10 C26 C27 109.7(19) . . ?
F12 C26 C27 113(2) . . ?
O6 C27 C28 129.1(16) . . ?
O6 C27 C26 111.1(17) . . ?
C28 C27 C26 120(2) . . ?
C8 C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
H11B C11 H11A 109.5 . . ?
H11C C11 H11A 109.5 . . ?
F8 C23 F9 107.3(17) . . ?
F8 C23 F7 106.4(18) . . ?
F9 C23 F7 108.1(19) . . ?
F8 C23 C24 110.6(18) . . ?
F9 C23 C24 111.1(16) . . ?
F7 C23 C24 113.1(17) . . ?
F1 C18 F2 109(2) . . ?
F1 C18 F3 104.0(18) . . ?
F2 C18 F3 108.3(15) . . ?
F1 C18 C19 113.5(14) . . ?
F2 C18 C19 109.3(16) . . ?
F3 C18 C19 112.9(18) . . ?
C1 C2 C3 118.2(13) . . ?
C1 C2 H2 120.9 . . ?
C3 C2 H2 120.9 . . ?
O9 C32 C33 130.3(19) . . ?
O9 C32 C31 109(2) . . ?
C33 C32 C31 120(2) . . ?
O5 C24 C25 127.0(14) . . ?
O5 C24 C23 113.1(15) . . ?
C25 C24 C23 119.9(16) . . ?
O3 C19 C20 127.1(14) . . ?
O3 C19 C18 113.8(16) . . ?
C20 C19 C18 119.1(15) . . ?
F5 C22 F4 108(3) . . ?
F5 C22 F6 109(2) . . ?
F4 C22 F6 102.3(17) . . ?
F5 C22 C21 116.0(19) . . ?
F4 C22 C21 112.1(19) . . ?
F6 C22 C21 109(2) . . ?
C34 C33 C32 120.7(19) . . ?
C34 C33 H33 119.6 . . ?
C32 C33 H33 119.6 . . ?
N3 C16 N4 126.0(11) . . ?
N3 C16 H16 117.0 . . ?
N4 C16 H16 117.0 . . ?
C5 C4 C3 119.3(12) . . ?
C5 C4 C14 120.4(12) . . ?
C3 C4 C14 120.3(12) . . ?
N3 C15 C14 123.7(11) . . ?
N3 C15 H15 118.2 . . ?
C14 C15 H15 118.2 . . ?
O4 C21 C20 128.2(15) . . ?
O4 C21 C22 113.2(15) . . ?
C20 C21 C22 118.5(17) . . ?
C2 C1 C6 122.3(13) . . ?
C2 C1 C7 120.7(13) . . ?
C6 C1 C7 117.0(14) . . ?
C11 C8 C9 115.3(16) . . ?
C11 C8 N1 105.5(13) . . ?
C9 C8 N1 100.0(12) . . ?
C11 C8 C10 113.1(14) . . ?
C9 C8 C10 115.3(14) . . ?
N1 C8 C10 105.6(12) . . ?
O7 C29 C28 131(2) . . ?
O7 C29 C30 124(2) . . ?
C28 C29 C30 105(2) . . ?
C9 C12 H12C 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12C C12 H12B 109.5 . . ?
C9 C12 H12A 109.5 . . ?
H12C C12 H12A 109.5 . . ?
H12B C12 H12A 109.5 . . ?
C2 C3 C4 121.1(13) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C4 C5 C6 121.1(14) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C12 C9 N2 103.4(14) . . ?
C12 C9 C8 113.4(15) . . ?
N2 C9 C8 101.9(12) . . ?
C12 C9 C13 110.2(16) . . ?
N2 C9 C13 110.6(14) . . ?
C8 C9 C13 116.2(16) . . ?
C24 C25 C24 122.4(18) 4 . ?
C24 C25 H25 118.8 4 . ?
C24 C25 H25 118.8 . . ?
N2 C7 N1 109.2(13) . . ?
N2 C7 C1 126.0(14) . . ?
N1 C7 C1 124.4(14) . . ?
C19 C20 C21 122.7(16) . . ?
C19 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
F18 C35 F17 112(2) . . ?
F18 C35 F16 111(2) . . ?
F17 C35 F16 104(3) . . ?
F18 C35 C34 117(3) . . ?
F17 C35 C34 106.2(19) . . ?
F16 C35 C34 106.9(19) . . ?
F13 C30 F15 144(10) . . ?
F13 C30 F14 121(6) . . ?
F15 C30 F14 84(3) . . ?
F13 C30 C29 114(4) . . ?
F15 C30 C29 88(4) . . ?
F14 C30 C29 92(4) . . ?
C16 N4 C17 116.2(10) . . ?
C16 N4 Co1 119.2(8) . 7_655 ?
C17 N4 Co1 124.6(8) . 7_655 ?
N4 C17 C14 122.2(11) . . ?
N4 C17 H17 118.9 . . ?
C14 C17 H17 118.9 . . ?

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 Tb1 O5 C24 -79.3(15) . . . . ?
O1 Tb1 O5 C24 74.2(15) 4 . . . ?
O3 Tb1 O5 C24 -12.7(17) . . . . ?
O3 Tb1 O5 C24 172.4(15) 4 . . . ?
O5 Tb1 O5 C24 -0.3(13) 4 . . . ?
O4 Tb1 O5 C24 122.8(14) . . . . ?
O4 Tb1 O5 C24 -133.0(14) 4 . . . ?
O1 Tb1 O1 N1 164.5(12) 4 . . . ?
O3 Tb1 O1 N1 54.7(12) . . . . ?
O3 Tb1 O1 N1 -88.7(12) 4 . . . ?
O5 Tb1 O1 N1 126.4(12) 4 . . . ?
O5 Tb1 O1 N1 -156.7(12) . . . . ?
O4 Tb1 O1 N1 -7.8(15) . . . . ?
O4 Tb1 O1 N1 -19.7(11) 4 . . . ?
O8 Co1 O9 C32 8.7(11) . . . . ?
O7 Co1 O9 C32 -3(9) . . . . ?
O6 Co1 O9 C32 -170.5(11) . . . . ?
N4 Co1 O9 C32 99.2(11) 7_665 . . . ?
N3 Co1 O9 C32 -84.6(11) . . . . ?
O1 Tb1 O3 C19 -134.8(13) . . . . ?
O1 Tb1 O3 C19 86.2(13) 4 . . . ?
O3 Tb1 O3 C19 -23.0(13) 4 . . . ?
O5 Tb1 O3 C19 152.4(14) 4 . . . ?
O5 Tb1 O3 C19 164.8(12) . . . . ?
O4 Tb1 O3 C19 16.4(13) . . . . ?
O4 Tb1 O3 C19 -61.8(13) 4 . . . ?
O8 Co1 O6 C27 -3(7) . . . . ?
O9 Co1 O6 C27 164.8(12) . . . . ?
O7 Co1 O6 C27 -14.7(12) . . . . ?
N4 Co1 O6 C27 -106.7(12) 7_665 . . . ?
N3 Co1 O6 C27 79.6(12) . . . . ?
O1 Tb1 O4 C21 53.3(16) . . . . ?
O1 Tb1 O4 C21 -121.2(13) 4 . . . ?
O3 Tb1 O4 C21 -14.3(13) . . . . ?
O3 Tb1 O4 C21 141.4(14) 4 . . . ?
O5 Tb1 O4 C21 -68.9(14) 4 . . . ?
O5 Tb1 O4 C21 -169.8(12) . . . . ?
O4 Tb1 O4 C21 65.2(13) 4 . . . ?
O8 Co1 O7 C29 -166.4(16) . . . . ?
O9 Co1 O7 C29 -155(8) . . . . ?
O6 Co1 O7 C29 12.8(15) . . . . ?
N4 Co1 O7 C29 103.2(15) 7_665 . . . ?
N3 Co1 O7 C29 -73.4(16) . . . . ?
O9 Co1 O8 C34 -7.8(14) . . . . ?
O7 Co1 O8 C34 171.7(14) . . . . ?
O6 Co1 O8 C34 160(6) . . . . ?
N4 Co1 O8 C34 -96.3(14) 7_665 . . . ?
N3 Co1 O8 C34 77.6(14) . . . . ?
Tb1 O1 N1 C7 86.0(18) . . . . ?
Tb1 O1 N1 C8 -106.1(14) . . . . ?
O8 Co1 N3 C16 38.1(12) . . . . ?
O9 Co1 N3 C16 128.1(12) . . . . ?
O7 Co1 N3 C16 -49.3(12) . . . . ?
O6 Co1 N3 C16 -138.4(12) . . . . ?
N4 Co1 N3 C16 160(3) 7_665 . . . ?
O8 Co1 N3 C15 -149.5(11) . . . . ?
O9 Co1 N3 C15 -59.5(10) . . . . ?
O7 Co1 N3 C15 123.1(11) . . . . ?
O6 Co1 N3 C15 34.0(11) . . . . ?
N4 Co1 N3 C15 -28(4) 7_665 . . . ?
Co1 O8 C34 C33 5(3) . . . . ?
Co1 O8 C34 C35 -176.6(12) . . . . ?
Co1 O6 C27 C28 13(3) . . . . ?
Co1 O6 C27 C26 -162.2(12) . . . . ?
C29 C28 C27 O6 -4(3) . . . . ?
C29 C28 C27 C26 171.2(19) . . . . ?
F11 C26 C27 O6 69(3) . . . . ?
F10 C26 C27 O6 -48(2) . . . . ?
F12 C26 C27 O6 -167.8(18) . . . . ?
F11 C26 C27 C28 -107(2) . . . . ?
F10 C26 C27 C28 136(2) . . . . ?
F12 C26 C27 C28 16(3) . . . . ?
Co1 O9 C32 C33 -8(2) . . . . ?
Co1 O9 C32 C31 174.8(12) . . . . ?
F20 C31 C32 O9 -54(3) . . . . ?
F21 C31 C32 O9 67(3) . . . . ?
F19 C31 C32 O9 -174.1(19) . . . . ?
F20 C31 C32 C33 128(2) . . . . ?
F21 C31 C32 C33 -111(2) . . . . ?
F19 C31 C32 C33 8(3) . . . . ?
Tb1 O5 C24 C25 1(3) . . . . ?
Tb1 O5 C24 C23 -178.5(12) . . . . ?
F8 C23 C24 O5 -55(2) . . . . ?
F9 C23 C24 O5 64(2) . . . . ?
F7 C23 C24 O5 -173.9(18) . . . . ?
F8 C23 C24 C25 126.2(16) . . . . ?
F9 C23 C24 C25 -114.8(18) . . . . ?
F7 C23 C24 C25 7(3) . . . . ?
Tb1 O3 C19 C20 -14(3) . . . . ?
Tb1 O3 C19 C18 169.8(12) . . . . ?
F1 C18 C19 O3 33(3) . . . . ?
F2 C18 C19 O3 -88.7(19) . . . . ?
F3 C18 C19 O3 150.6(16) . . . . ?
F1 C18 C19 C20 -144(2) . . . . ?
F2 C18 C19 C20 95(2) . . . . ?
F3 C18 C19 C20 -26(3) . . . . ?
O8 C34 C33 C32 0(3) . . . . ?
C35 C34 C33 C32 -178.4(16) . . . . ?
O9 C32 C33 C34 2(3) . . . . ?
C31 C32 C33 C34 179.1(18) . . . . ?
C15 N3 C16 N4 3(2) . . . . ?
Co1 N3 C16 N4 175.2(11) . . . . ?
C15 C14 C4 C5 -140.1(15) . . . . ?
C17 C14 C4 C5 36(2) . . . . ?
C15 C14 C4 C3 38(2) . . . . ?
C17 C14 C4 C3 -146.4(14) . . . . ?
C16 N3 C15 C14 0(2) . . . . ?
Co1 N3 C15 C14 -172.6(10) . . . . ?
C17 C14 C15 N3 -1(2) . . . . ?
C4 C14 C15 N3 174.6(13) . . . . ?
Tb1 O4 C21 C20 11(3) . . . . ?
Tb1 O4 C21 C22 -165.3(14) . . . . ?
F5 C22 C21 O4 62(3) . . . . ?
F4 C22 C21 O4 -173.6(19) . . . . ?
F6 C22 C21 O4 -61(2) . . . . ?
F5 C22 C21 C20 -115(3) . . . . ?
F4 C22 C21 C20 10(3) . . . . ?
F6 C22 C21 C20 122.1(18) . . . . ?
C3 C2 C1 C6 -2(2) . . . . ?
C3 C2 C1 C7 176.6(13) . . . . ?
C5 C6 C1 C2 -1(2) . . . . ?
C5 C6 C1 C7 -179.8(14) . . . . ?
O1 N1 C8 C11 -69.3(18) . . . . ?
C7 N1 C8 C11 100.5(16) . . . . ?
O1 N1 C8 C9 170.8(13) . . . . ?
C7 N1 C8 C9 -19.5(17) . . . . ?
O1 N1 C8 C10 50.8(18) . . . . ?
C7 N1 C8 C10 -139.5(14) . . . . ?
Co1 O7 C29 C28 -9(3) . . . . ?
Co1 O7 C29 C30 175.9(19) . . . . ?
C27 C28 C29 O7 2(4) . . . . ?
C27 C28 C29 C30 177(2) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C5 C4 C3 C2 1(2) . . . . ?
C14 C4 C3 C2 -177.3(13) . . . . ?
C3 C4 C5 C6 -4(2) . . . . ?
C14 C4 C5 C6 174.0(14) . . . . ?
C1 C6 C5 C4 4(2) . . . . ?
O2 N2 C9 C12 -83.8(18) . . . . ?
C7 N2 C9 C12 94.3(17) . . . . ?
O2 N2 C9 C8 158.3(15) . . . . ?
C7 N2 C9 C8 -23.6(18) . . . . ?
O2 N2 C9 C13 34(2) . . . . ?
C7 N2 C9 C13 -147.8(16) . . . . ?
C11 C8 C9 C12 160.5(14) . . . . ?
N1 C8 C9 C12 -86.9(15) . . . . ?
C10 C8 C9 C12 25.8(19) . . . . ?
C11 C8 C9 N2 -89.1(15) . . . . ?
N1 C8 C9 N2 23.5(15) . . . . ?
C10 C8 C9 N2 136.2(13) . . . . ?
C11 C8 C9 C13 31(2) . . . . ?
N1 C8 C9 C13 143.8(15) . . . . ?
C10 C8 C9 C13 -103.4(17) . . . . ?
O5 C24 C25 C24 -0.3(13) . . . 4 ?
C23 C24 C25 C24 178.8(18) . . . 4 ?
O2 N2 C7 N1 -170.5(15) . . . . ?
C9 N2 C7 N1 11.6(19) . . . . ?
O2 N2 C7 C1 3(3) . . . . ?
C9 N2 C7 C1 -174.7(15) . . . . ?
O1 N1 C7 N2 174.5(14) . . . . ?
C8 N1 C7 N2 5.6(18) . . . . ?
O1 N1 C7 C1 1(2) . . . . ?
C8 N1 C7 C1 -168.3(14) . . . . ?
C2 C1 C7 N2 -145.8(17) . . . . ?
C6 C1 C7 N2 33(2) . . . . ?
C2 C1 C7 N1 27(2) . . . . ?
C6 C1 C7 N1 -154.5(15) . . . . ?
O3 C19 C20 C21 1(3) . . . . ?
C18 C19 C20 C21 176.7(17) . . . . ?
O4 C21 C20 C19 1(3) . . . . ?
C22 C21 C20 C19 176.5(19) . . . . ?
O8 C34 C35 F18 -173(2) . . . . ?
C33 C34 C35 F18 6(3) . . . . ?
O8 C34 C35 F17 62(3) . . . . ?
C33 C34 C35 F17 -120(2) . . . . ?
O8 C34 C35 F16 -48(3) . . . . ?
C33 C34 C35 F16 130(2) . . . . ?
O7 C29 C30 F13 140(7) . . . . ?
C28 C29 C30 F13 -36(8) . . . . ?
O7 C29 C30 F15 -70(4) . . . . ?
C28 C29 C30 F15 114(3) . . . . ?
O7 C29 C30 F14 14(4) . . . . ?
C28 C29 C30 F14 -161(2) . . . . ?
N3 C16 N4 C17 -5(2) . . . . ?
N3 C16 N4 Co1 173.7(11) . . . 7_655 ?
C16 N4 C17 C14 3(2) . . . . ?
Co1 N4 C17 C14 -174.9(10) 7_655 . . . ?
C15 C14 C17 N4 -1(2) . . . . ?
C4 C14 C17 N4 -176.4(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.496
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.127
