# 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_Z
_audit_block_doi                 10.5517/ccdc.csd.cc1m41sl
_database_code_depnum_ccdc_archive 'CCDC 1493449'
_audit_update_record             
;
2016-08-16 deposited with the CCDC.
2016-08-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C29 H30 N7 O10 Tb'
_chemical_formula_weight         795.52

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 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   11.943(4)
_cell_length_b                   13.190(5)
_cell_length_c                   19.096(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.236(5)
_cell_angle_gamma                90
_cell_volume                     3007.6(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    7898
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      27.5

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.757
_exptl_crystal_F_000             1592
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_absorpt_coefficient_mu    2.422
_shelx_estimated_absorpt_T_min   0.572
_shelx_estimated_absorpt_T_max   0.643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.647
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean NONE
_diffrn_reflns_number            31640
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.1003
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.521
_diffrn_reflns_theta_max         27.525
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6901
_reflns_number_gt                6084
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²+2.3478P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6901
_refine_ls_number_parameters     424
_refine_ls_number_restraints     9
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0396
_refine_ls_wR_factor_ref         0.1023
_refine_ls_wR_factor_gt          0.0974
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.079
_refine_ls_shift/su_max          0.003
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 1.14484(2) -0.08701(2) -0.00294(2) 0.02057(8) Uani 1 1 d . . . . .
O1 O 1.1393(3) -0.0155(2) -0.11853(16) 0.0357(7) Uani 1 1 d . . . . .
O2 O 0.9940(3) 0.0677(2) -0.07852(15) 0.0346(7) Uani 1 1 d . . . . .
O3 O 1.1811(3) 0.08178(18) 0.02706(18) 0.0316(7) Uani 1 1 d . . . . .
O4 O 1.0191(2) 0.16075(19) 0.04720(14) 0.0276(6) Uani 1 1 d . . . . .
O5 O 0.7510(3) 0.6098(2) -0.39561(18) 0.0450(8) Uani 1 1 d . . . . .
O6 O 0.6752(2) 0.7483(2) -0.43905(15) 0.0339(6) Uani 1 1 d . . . . .
O7 O 1.3405(2) -0.0555(2) -0.03235(18) 0.0373(7) Uani 1 1 d D . . . .
H7A H 1.3835 -0.0891 -0.0049 0.056 Uiso 1 1 d DR U . . .
H7B H 1.3760 -0.0008 -0.0396 0.056 Uiso 1 1 d DR U . . .
O8 O 1.2092(2) -0.2149(2) -0.08293(15) 0.0327(6) Uani 1 1 d D . . . .
H8A H 1.1567 -0.2566 -0.0922 0.049 Uiso 1 1 d DR U . . .
H8B H 1.2344 -0.1890 -0.1184 0.049 Uiso 1 1 d DR U . . .
O9 O 0.5429(3) 0.8729(3) 0.0254(3) 0.0664(12) Uani 1 1 d . . . . .
O10 O 1.0831(3) 0.5462(3) 0.37076(17) 0.0508(9) Uani 1 1 d D . . . .
H10A H 1.1254 0.4945 0.3732 0.076 Uiso 1 1 d DR U . . .
H10B H 1.0730 0.5696 0.4116 0.076 Uiso 1 1 d DR U . . .
N1 N 1.0078(3) 0.3920(2) -0.23748(18) 0.0292(7) Uani 1 1 d . . . . .
H1 H 0.9685 0.4098 -0.2737 0.035 Uiso 1 1 calc R U . . .
N2 N 1.0779(3) 0.4447(2) -0.12865(17) 0.0293(7) Uani 1 1 d . . . . .
N3 N 1.0758(3) 0.6232(2) -0.10871(17) 0.0286(7) Uani 1 1 d . . . . .
N4 N 0.9848(3) 0.5570(2) -0.20999(18) 0.0294(7) Uani 1 1 d . . . . .
N5 N 1.1537(3) 0.5208(2) -0.02657(19) 0.0361(8) Uani 1 1 d . . . . .
H5 H 1.1664 0.5778 -0.0060 0.043 Uiso 1 1 calc R U . . .
N6 N 0.9807(3) 0.7296(2) -0.18069(18) 0.0305(7) Uani 1 1 d . . . . .
H6 H 1.0133 0.7742 -0.1545 0.037 Uiso 1 1 calc R U . . .
N7 N 0.5284(3) 0.7082(3) 0.0586(2) 0.0445(9) Uani 1 1 d . . . . .
C1 C 1.0680(3) 0.0546(3) -0.12342(19) 0.0247(7) Uani 1 1 d . . . . .
C2 C 1.0727(3) 0.1246(3) -0.18514(19) 0.0243(7) Uani 1 1 d . . . . .
C3 C 1.0355(3) 0.2251(3) -0.17981(19) 0.0244(7) Uani 1 1 d . . . . .
H3 H 1.0049 0.2483 -0.1384 0.029 Uiso 1 1 calc R U . . .
C4 C 1.0448(3) 0.2897(3) -0.23708(19) 0.0248(7) Uani 1 1 d . . . . .
C5 C 1.0850(4) 0.2525(3) -0.2997(2) 0.0367(10) Uani 1 1 d . . . . .
H5A H 1.0877 0.2947 -0.3386 0.044 Uiso 1 1 calc R U . . .
C6 C 1.1213(5) 0.1527(3) -0.3045(2) 0.0441(12) Uani 1 1 d . . . . .
H6A H 1.1488 0.1286 -0.3466 0.053 Uiso 1 1 calc R U . . .
C7 C 1.1167(4) 0.0893(3) -0.2471(2) 0.0363(10) Uani 1 1 d . . . . .
H7 H 1.1429 0.0231 -0.2500 0.044 Uiso 1 1 calc R U . . .
C8 C 1.0252(3) 0.4649(3) -0.1895(2) 0.0267(8) Uani 1 1 d . . . . .
C9 C 1.1002(3) 0.5278(3) -0.0902(2) 0.0261(8) Uani 1 1 d . . . . .
C10 C 1.0131(3) 0.6318(3) -0.1677(2) 0.0248(8) Uani 1 1 d . . . . .
C11 C 1.1916(3) 0.4347(3) 0.01076(19) 0.0256(8) Uani 1 1 d . . . . .
C12 C 1.1403(3) 0.3394(3) 0.0052(2) 0.0270(8) Uani 1 1 d . . . . .
H12 H 1.0779 0.3305 -0.0241 0.032 Uiso 1 1 calc R U . . .
C13 C 1.1827(3) 0.2592(3) 0.0433(2) 0.0240(7) Uani 1 1 d . . . . .
C14 C 1.2741(4) 0.2719(3) 0.0893(2) 0.0332(9) Uani 1 1 d . . . . .
H14 H 1.3032 0.2168 0.1141 0.040 Uiso 1 1 calc R U . . .
C15 C 1.3208(4) 0.3672(3) 0.0975(2) 0.0373(10) Uani 1 1 d . . . . .
H15 H 1.3793 0.3771 0.1297 0.045 Uiso 1 1 calc R U . . .
C16 C 1.2811(3) 0.4481(3) 0.0580(2) 0.0322(9) Uani 1 1 d . . . . .
H16 H 1.3141 0.5116 0.0629 0.039 Uiso 1 1 calc R U . . .
C17 C 1.1239(3) 0.1592(3) 0.03886(19) 0.0249(7) Uani 1 1 d . . . . .
C18 C 0.9028(3) 0.7694(3) -0.2298(2) 0.0258(7) Uani 1 1 d . . . . .
C19 C 0.8567(3) 0.7152(3) -0.2860(2) 0.0278(8) Uani 1 1 d . . . . .
H19 H 0.8770 0.6480 -0.2933 0.033 Uiso 1 1 calc R U . . .
C20 C 0.7798(3) 0.7625(3) -0.3311(2) 0.0259(7) Uani 1 1 d . . . . .
C21 C 0.7484(4) 0.8627(3) -0.3210(2) 0.0299(8) Uani 1 1 d . . . . .
H21 H 0.6968 0.8935 -0.3513 0.036 Uiso 1 1 calc R U . . .
C22 C 0.7949(4) 0.9161(3) -0.2653(2) 0.0357(10) Uani 1 1 d . . . . .
H22 H 0.7737 0.9830 -0.2579 0.043 Uiso 1 1 calc R U . . .
C23 C 0.8724(4) 0.8713(3) -0.2205(2) 0.0300(8) Uani 1 1 d . . . . .
H23 H 0.9046 0.9087 -0.1840 0.036 Uiso 1 1 calc R U . . .
C24 C 0.7319(3) 0.7042(3) -0.3916(2) 0.0297(8) Uani 1 1 d . . . . .
C25 C 0.5668(4) 0.8020(4) 0.0652(3) 0.0481(12) Uani 1 1 d . . . . .
C26 C 0.6432(6) 0.8071(5) 0.1291(4) 0.0741(18) Uani 1 1 d . . . . .
H26A H 0.6112 0.8499 0.1648 0.089 Uiso 1 1 calc R U . . .
H26B H 0.7159 0.8339 0.1171 0.089 Uiso 1 1 calc R U . . .
C27 C 0.6533(5) 0.6989(6) 0.1544(4) 0.0725(19) Uani 1 1 d . . . . .
H27A H 0.7281 0.6730 0.1466 0.087 Uiso 1 1 calc R U . . .
H27B H 0.6384 0.6948 0.2041 0.087 Uiso 1 1 calc R U . . .
C28 C 0.5678(5) 0.6389(5) 0.1128(3) 0.0640(17) Uani 1 1 d . . . . .
H28A H 0.6016 0.5792 0.0924 0.077 Uiso 1 1 calc R U . . .
H28B H 0.5067 0.6178 0.1421 0.077 Uiso 1 1 calc R U . . .
C29 C 0.4501(5) 0.6792(4) 0.0036(3) 0.0554(14) Uani 1 1 d . . . . .
H29A H 0.4327 0.6084 0.0078 0.083 Uiso 1 1 calc R U . . .
H29B H 0.3827 0.7183 0.0074 0.083 Uiso 1 1 calc R U . . .
H29C H 0.4826 0.6916 -0.0412 0.083 Uiso 1 1 calc R 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 O2 2.312(3) 3_755 ?
Tb1 O4 2.329(3) 3_755 ?
Tb1 O3 2.337(3) . ?
Tb1 O1 2.400(3) . ?
Tb1 O5 2.405(3) 4_666 ?
Tb1 O8 2.413(3) . ?
Tb1 O7 2.450(3) . ?
Tb1 O6 2.476(3) 4_666 ?
Tb1 C24 2.810(4) 4_666 ?
O1 C1 1.258(5) . ?
O2 C1 1.256(5) . ?
O2 Tb1 2.312(3) 3_755 ?
O3 C17 1.252(5) . ?
O4 C17 1.264(5) . ?
O4 Tb1 2.329(3) 3_755 ?
O5 C24 1.269(5) . ?
O5 Tb1 2.405(3) 4_565 ?
O6 C24 1.262(5) . ?
O6 Tb1 2.476(3) 4_565 ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8208 . ?
O9 C25 1.236(6) . ?
O10 H10A 0.8500 . ?
O10 H10B 0.8502 . ?
N1 C8 1.341(5) . ?
N1 C4 1.421(5) . ?
N1 H1 0.8600 . ?
N2 C8 1.336(5) . ?
N2 C9 1.343(5) . ?
N3 C9 1.337(5) . ?
N3 C10 1.343(5) . ?
N4 C10 1.315(5) . ?
N4 C8 1.362(5) . ?
N5 C9 1.364(5) . ?
N5 C11 1.411(5) . ?
N5 H5 0.8600 . ?
N6 C10 1.367(5) . ?
N6 C18 1.409(5) . ?
N6 H6 0.8600 . ?
N7 C25 1.325(6) . ?
N7 C29 1.443(7) . ?
N7 C28 1.452(7) . ?
C1 C2 1.500(5) . ?
C2 C7 1.385(6) . ?
C2 C3 1.402(5) . ?
C3 C4 1.393(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(5) . ?
C5 C6 1.390(6) . ?
C5 H5A 0.9300 . ?
C6 C7 1.381(6) . ?
C6 H6A 0.9300 . ?
C7 H7 0.9300 . ?
C11 C16 1.394(6) . ?
C11 C12 1.401(5) . ?
C12 C13 1.374(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(5) . ?
C13 C17 1.496(5) . ?
C14 C15 1.384(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.384(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C18 C19 1.392(5) . ?
C18 C23 1.405(5) . ?
C19 C20 1.393(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.389(5) . ?
C20 C24 1.491(5) . ?
C21 C22 1.382(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.379(6) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 Tb1 2.810(4) 4_565 ?
C25 C26 1.510(8) . ?
C26 C27 1.512(10) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.505(9) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?

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
O2 Tb1 O4 71.36(10) 3_755 3_755 ?
O2 Tb1 O3 82.08(11) 3_755 . ?
O4 Tb1 O3 129.55(10) 3_755 . ?
O2 Tb1 O1 124.70(11) 3_755 . ?
O4 Tb1 O1 79.86(10) 3_755 . ?
O3 Tb1 O1 81.50(11) . . ?
O2 Tb1 O5 79.22(13) 3_755 4_666 ?
O4 Tb1 O5 132.89(10) 3_755 4_666 ?
O3 Tb1 O5 79.56(11) . 4_666 ?
O1 Tb1 O5 146.77(11) . 4_666 ?
O2 Tb1 O8 138.22(10) 3_755 . ?
O4 Tb1 O8 75.82(10) 3_755 . ?
O3 Tb1 O8 139.59(10) . . ?
O1 Tb1 O8 72.27(10) . . ?
O5 Tb1 O8 106.44(12) 4_666 . ?
O2 Tb1 O7 146.82(11) 3_755 . ?
O4 Tb1 O7 141.82(10) 3_755 . ?
O3 Tb1 O7 73.86(10) . . ?
O1 Tb1 O7 74.35(11) . . ?
O5 Tb1 O7 74.28(12) 4_666 . ?
O8 Tb1 O7 69.83(10) . . ?
O2 Tb1 O6 82.09(10) 3_755 4_666 ?
O4 Tb1 O6 86.15(9) 3_755 4_666 ?
O3 Tb1 O6 132.35(10) . 4_666 ?
O1 Tb1 O6 142.37(10) . 4_666 ?
O5 Tb1 O6 53.40(10) 4_666 4_666 ?
O8 Tb1 O6 70.48(10) . 4_666 ?
O7 Tb1 O6 97.39(10) . 4_666 ?
O2 Tb1 C24 79.08(12) 3_755 4_666 ?
O4 Tb1 C24 109.84(11) 3_755 4_666 ?
O3 Tb1 C24 105.97(12) . 4_666 ?
O1 Tb1 C24 156.15(11) . 4_666 ?
O5 Tb1 C24 26.74(11) 4_666 4_666 ?
O8 Tb1 C24 88.66(12) . 4_666 ?
O7 Tb1 C24 85.85(11) . 4_666 ?
O6 Tb1 C24 26.67(10) 4_666 4_666 ?
C1 O1 Tb1 111.2(2) . . ?
C1 O2 Tb1 178.1(3) . 3_755 ?
C17 O3 Tb1 136.2(3) . . ?
C17 O4 Tb1 140.7(2) . 3_755 ?
C24 O5 Tb1 94.7(3) . 4_565 ?
C24 O6 Tb1 91.6(2) . 4_565 ?
Tb1 O7 H7A 109.7 . . ?
Tb1 O7 H7B 131.5 . . ?
H7A O7 H7B 104.2 . . ?
Tb1 O8 H8A 109.9 . . ?
Tb1 O8 H8B 111.0 . . ?
H8A O8 H8B 112.4 . . ?
H10A O10 H10B 109.7 . . ?
C8 N1 C4 129.3(3) . . ?
C8 N1 H1 115.4 . . ?
C4 N1 H1 115.4 . . ?
C8 N2 C9 113.4(3) . . ?
C9 N3 C10 114.6(3) . . ?
C10 N4 C8 114.1(3) . . ?
C9 N5 C11 130.0(3) . . ?
C9 N5 H5 115.0 . . ?
C11 N5 H5 115.0 . . ?
C10 N6 C18 130.8(3) . . ?
C10 N6 H6 114.6 . . ?
C18 N6 H6 114.6 . . ?
C25 N7 C29 122.3(5) . . ?
C25 N7 C28 114.4(5) . . ?
C29 N7 C28 123.2(5) . . ?
O2 C1 O1 122.4(4) . . ?
O2 C1 C2 119.4(3) . . ?
O1 C1 C2 118.3(3) . . ?
C7 C2 C3 120.4(3) . . ?
C7 C2 C1 119.0(3) . . ?
C3 C2 C1 120.5(3) . . ?
C4 C3 C2 119.4(3) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 119.7(3) . . ?
C5 C4 N1 116.4(3) . . ?
C3 C4 N1 123.7(3) . . ?
C4 C5 C6 120.4(4) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 H6A 119.9 . . ?
C5 C6 H6A 119.9 . . ?
C6 C7 C2 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
N2 C8 N1 121.0(3) . . ?
N2 C8 N4 125.8(3) . . ?
N1 C8 N4 113.2(3) . . ?
N3 C9 N2 125.8(3) . . ?
N3 C9 N5 113.2(3) . . ?
N2 C9 N5 121.0(3) . . ?
N4 C10 N3 125.6(3) . . ?
N4 C10 N6 121.9(3) . . ?
N3 C10 N6 112.5(3) . . ?
C16 C11 C12 119.4(4) . . ?
C16 C11 N5 117.2(3) . . ?
C12 C11 N5 123.3(3) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 121.0(3) . . ?
C12 C13 C17 118.8(3) . . ?
C14 C13 C17 120.1(3) . . ?
C15 C14 C13 119.2(4) . . ?
C15 C14 H14 120.4 . . ?
C13 C14 H14 120.4 . . ?
C14 C15 C16 120.4(4) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C15 C16 C11 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C11 C16 H16 119.9 . . ?
O3 C17 O4 125.5(3) . . ?
O3 C17 C13 118.1(3) . . ?
O4 C17 C13 116.3(3) . . ?
C19 C18 C23 119.4(4) . . ?
C19 C18 N6 124.4(3) . . ?
C23 C18 N6 116.2(3) . . ?
C18 C19 C20 119.4(3) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
C21 C20 C19 121.1(4) . . ?
C21 C20 C24 119.9(4) . . ?
C19 C20 C24 119.0(3) . . ?
C22 C21 C20 119.2(4) . . ?
C22 C21 H21 120.4 . . ?
C20 C21 H21 120.4 . . ?
C23 C22 C21 120.8(4) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C18 120.2(4) . . ?
C22 C23 H23 119.9 . . ?
C18 C23 H23 119.9 . . ?
O6 C24 O5 120.2(4) . . ?
O6 C24 C20 120.7(4) . . ?
O5 C24 C20 119.1(4) . . ?
O6 C24 Tb1 61.7(2) . 4_565 ?
O5 C24 Tb1 58.5(2) . 4_565 ?
C20 C24 Tb1 177.6(3) . 4_565 ?
O9 C25 N7 125.0(5) . . ?
O9 C25 C26 126.3(5) . . ?
N7 C25 C26 108.7(5) . . ?
C25 C26 C27 105.0(5) . . ?
C25 C26 H26A 110.7 . . ?
C27 C26 H26A 110.7 . . ?
C25 C26 H26B 110.7 . . ?
C27 C26 H26B 110.7 . . ?
H26A C26 H26B 108.8 . . ?
C28 C27 C26 106.2(5) . . ?
C28 C27 H27A 110.5 . . ?
C26 C27 H27A 110.5 . . ?
C28 C27 H27B 110.5 . . ?
C26 C27 H27B 110.5 . . ?
H27A C27 H27B 108.7 . . ?
N7 C28 C27 104.6(5) . . ?
N7 C28 H28A 110.8 . . ?
C27 C28 H28A 110.8 . . ?
N7 C28 H28B 110.8 . . ?
C27 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
N7 C29 H29A 109.5 . . ?
N7 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
N7 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?

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 O1 C1 O2 -14.8(5) . . . . ?
Tb1 O1 C1 C2 164.9(3) . . . . ?
O2 C1 C2 C7 -152.6(4) . . . . ?
O1 C1 C2 C7 27.7(6) . . . . ?
O2 C1 C2 C3 28.8(6) . . . . ?
O1 C1 C2 C3 -150.9(4) . . . . ?
C7 C2 C3 C4 -1.1(6) . . . . ?
C1 C2 C3 C4 177.5(3) . . . . ?
C2 C3 C4 C5 3.5(6) . . . . ?
C2 C3 C4 N1 178.8(4) . . . . ?
C8 N1 C4 C5 -137.2(5) . . . . ?
C8 N1 C4 C3 47.3(6) . . . . ?
C3 C4 C5 C6 -3.3(7) . . . . ?
N1 C4 C5 C6 -178.9(4) . . . . ?
C4 C5 C6 C7 0.6(8) . . . . ?
C5 C6 C7 C2 1.8(8) . . . . ?
C3 C2 C7 C6 -1.6(7) . . . . ?
C1 C2 C7 C6 179.8(4) . . . . ?
C9 N2 C8 N1 172.6(4) . . . . ?
C9 N2 C8 N4 -7.1(6) . . . . ?
C4 N1 C8 N2 -4.9(7) . . . . ?
C4 N1 C8 N4 174.8(4) . . . . ?
C10 N4 C8 N2 7.8(6) . . . . ?
C10 N4 C8 N1 -172.0(4) . . . . ?
C10 N3 C9 N2 7.4(6) . . . . ?
C10 N3 C9 N5 -173.6(4) . . . . ?
C8 N2 C9 N3 -1.0(6) . . . . ?
C8 N2 C9 N5 -180.0(4) . . . . ?
C11 N5 C9 N3 179.2(4) . . . . ?
C11 N5 C9 N2 -1.7(7) . . . . ?
C8 N4 C10 N3 -0.2(6) . . . . ?
C8 N4 C10 N6 179.3(4) . . . . ?
C9 N3 C10 N4 -6.7(6) . . . . ?
C9 N3 C10 N6 173.8(3) . . . . ?
C18 N6 C10 N4 10.9(7) . . . . ?
C18 N6 C10 N3 -169.5(4) . . . . ?
C9 N5 C11 C16 153.9(4) . . . . ?
C9 N5 C11 C12 -29.6(7) . . . . ?
C16 C11 C12 C13 -3.7(6) . . . . ?
N5 C11 C12 C13 179.8(4) . . . . ?
C11 C12 C13 C14 2.2(6) . . . . ?
C11 C12 C13 C17 177.5(3) . . . . ?
C12 C13 C14 C15 1.3(7) . . . . ?
C17 C13 C14 C15 -174.0(4) . . . . ?
C13 C14 C15 C16 -3.2(7) . . . . ?
C14 C15 C16 C11 1.6(7) . . . . ?
C12 C11 C16 C15 1.9(6) . . . . ?
N5 C11 C16 C15 178.6(4) . . . . ?
Tb1 O3 C17 O4 11.3(7) . . . . ?
Tb1 O3 C17 C13 -168.4(3) . . . . ?
Tb1 O4 C17 O3 -39.5(6) 3_755 . . . ?
Tb1 O4 C17 C13 140.1(3) 3_755 . . . ?
C12 C13 C17 O3 130.5(4) . . . . ?
C14 C13 C17 O3 -54.1(5) . . . . ?
C12 C13 C17 O4 -49.1(5) . . . . ?
C14 C13 C17 O4 126.2(4) . . . . ?
C10 N6 C18 C19 -13.1(7) . . . . ?
C10 N6 C18 C23 167.7(4) . . . . ?
C23 C18 C19 C20 -1.1(6) . . . . ?
N6 C18 C19 C20 179.7(4) . . . . ?
C18 C19 C20 C21 -0.1(6) . . . . ?
C18 C19 C20 C24 179.3(4) . . . . ?
C19 C20 C21 C22 0.3(6) . . . . ?
C24 C20 C21 C22 -179.0(4) . . . . ?
C20 C21 C22 C23 0.6(7) . . . . ?
C21 C22 C23 C18 -1.8(7) . . . . ?
C19 C18 C23 C22 2.1(6) . . . . ?
N6 C18 C23 C22 -178.7(4) . . . . ?
Tb1 O6 C24 O5 1.8(4) 4_565 . . . ?
Tb1 O6 C24 C20 -179.8(3) 4_565 . . . ?
Tb1 O5 C24 O6 -1.8(4) 4_565 . . . ?
Tb1 O5 C24 C20 179.7(3) 4_565 . . . ?
C21 C20 C24 O6 9.7(6) . . . . ?
C19 C20 C24 O6 -169.6(4) . . . . ?
C21 C20 C24 O5 -171.8(4) . . . . ?
C19 C20 C24 O5 8.8(6) . . . . ?
C29 N7 C25 O9 -1.8(9) . . . . ?
C28 N7 C25 O9 -179.2(5) . . . . ?
C29 N7 C25 C26 177.9(5) . . . . ?
C28 N7 C25 C26 0.6(7) . . . . ?
O9 C25 C26 C27 -174.4(6) . . . . ?
N7 C25 C26 C27 5.9(7) . . . . ?
C25 C26 C27 C28 -9.7(7) . . . . ?
C25 N7 C28 C27 -6.8(6) . . . . ?
C29 N7 C28 C27 175.9(5) . . . . ?
C26 C27 C28 N7 10.0(7) . . . . ?

_refine_diff_density_max         1.538
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.138

