# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_kei-152AIII
_audit_block_doi                 10.5517/cc1274n3
_database_code_depnum_ccdc_archive 'CCDC 989974'
loop_
_citation_id
_citation_doi
_citation_year
1 10.11862/CJIC.2015.190 2015
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C124 H72 Cl16 N16 Tb2'
_chemical_formula_moiety         'C124 H72 Cl16 N16 Tb2'
_chemical_formula_weight         2671.14
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_H-M   'I 4/m'
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_Int_Tables_number      87
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -Y,+X,+Z
3 -X,-Y,+Z
4 +Y,-X,+Z
5 -X,-Y,-Z
6 +Y,-X,-Z
7 +X,+Y,-Z
8 -Y,+X,-Z
9 1/2+X,1/2+Y,1/2+Z
10 1/2-Y,1/2+X,1/2+Z
11 1/2-X,1/2-Y,1/2+Z
12 1/2+Y,1/2-X,1/2+Z
13 1/2-X,1/2-Y,1/2-Z
14 1/2+Y,1/2-X,1/2-Z
15 1/2+X,1/2+Y,1/2-Z
16 1/2-Y,1/2+X,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   14.313(6)
_cell_length_b                   14.313(6)
_cell_length_c                   25.736(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5273(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9281
_cell_measurement_theta_min      3.26
_cell_measurement_theta_max      27.53
_cell_measurement_temperature    93
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_crystal_density_diffrn    1.682
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2660.00
_exptl_absorpt_coefficient_mu    1.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.588
_exptl_absorpt_correction_T_max  0.638

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      93
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku Saturn724'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.111
_diffrn_reflns_number            19850
_diffrn_reflns_av_R_equivalents  0.2202
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             3041
_reflns_number_gt                2884
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0600
_refine_ls_wR_factor_ref         0.1761
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3041
_refine_ls_number_parameters     214
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1030P)²+10.3978P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         2.050
_refine_diff_density_min         -2.480
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Tb Tb -0.1723 4.1537
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.0000 0.427641(12) 0.0121(2) Uani 1.0 4 d . . .
Cl1 Cl 0.1044(5) -0.0593(13) 0.2447(2) 0.114(4) Uani 0.5000 16 d . . .
Cl2 Cl 0.4341(9) 0.3886(5) 0.3995(3) 0.114(4) Uani 0.5000 16 d . . .
Cl3 Cl 0.0974(6) 0.0438(16) 0.2463(3) 0.127(4) Uani 0.5000 16 d . . .
Cl4 Cl 0.555(2) 0.4202(8) 0.4240(5) 0.229(10) Uani 0.5000 16 d . . .
N1 N 0.0753(4) -0.2227(4) 0.5000 0.0182(11) Uani 1.0 8 d . . .
N2 N -0.0600(3) -0.1201(3) 0.5000 0.0161(9) Uani 1.0 8 d . . .
N3 N 0.0551(3) 0.1321(3) 0.37950(13) 0.0159(7) Uani 1.0 16 d . . .
C1 C -0.0151(5) -0.2058(4) 0.5000 0.0178(12) Uani 1.0 8 d . . .
C2 C -0.0831(5) -0.2820(5) 0.5000 0.0203(13) Uani 1.0 8 d . . .
C3 C -0.0742(5) -0.3780(4) 0.5000 0.0247(13) Uani 1.0 8 d . . .
C4 C -0.1558(6) -0.4307(5) 0.5000 0.0354(16) Uani 1.0 8 d . . .
C5 C -0.2438(6) -0.3884(5) 0.5000 0.0417(19) Uani 1.0 8 d . . .
C6 C -0.2531(5) -0.2918(5) 0.5000 0.0341(16) Uani 1.0 8 d . . .
C7 C -0.1719(5) -0.2390(5) 0.5000 0.0209(13) Uani 1.0 8 d . . .
C8 C -0.1549(4) -0.1383(4) 0.5000 0.0171(12) Uani 1.0 8 d . . .
C9 C 0.0060(3) 0.2145(3) 0.37129(15) 0.0167(8) Uani 1.0 16 d . . .
C10 C 0.0697(4) 0.2902(3) 0.36100(19) 0.0208(9) Uani 1.0 16 d . . .
C11 C 0.1582(4) 0.2538(3) 0.36125(18) 0.0208(9) Uani 1.0 16 d . . .
C12 C 0.1485(3) 0.1547(3) 0.37116(15) 0.0169(8) Uani 1.0 16 d . . .
C13 C 0.2217(3) 0.0910(3) 0.36853(16) 0.0183(8) Uani 1.0 16 d . . .
C14 C 0.3168(3) 0.1285(3) 0.35364(18) 0.0206(8) Uani 1.0 16 d . . .
C15 C 0.3343(4) 0.1513(5) 0.3019(2) 0.0416(14) Uani 1.0 16 d . . .
C16 C 0.4225(5) 0.1797(6) 0.2865(3) 0.0479(17) Uani 1.0 16 d . . .
C17 C 0.4919(4) 0.1916(5) 0.3229(3) 0.0388(13) Uani 1.0 16 d . . .
C18 C 0.4749(4) 0.1692(5) 0.3734(3) 0.0460(16) Uani 1.0 16 d . . .
C19 C 0.3876(4) 0.1377(4) 0.38928(19) 0.0338(12) Uani 1.0 16 d . . .
C20 C 0.0000 0.0000 0.2675(4) 0.049(4) Uani 1.0 4 d . . .
C21 C 0.5000 0.5000 0.3880(9) 0.130(11) Uani 1.0 4 d . . .
H3 H -0.0157 -0.4064 0.5000 0.0296 Uiso 1.0 8 calc R . .
H4 H -0.1517 -0.4955 0.5000 0.0425 Uiso 1.0 8 calc R . .
H5 H -0.2971 -0.4256 0.5000 0.0500 Uiso 1.0 8 calc R . .
H6 H -0.3117 -0.2636 0.5000 0.0409 Uiso 1.0 8 calc R . .
H10 H 0.0537 0.3523 0.3553 0.0249 Uiso 1.0 16 calc R . .
H11 H 0.2136 0.2864 0.3561 0.0249 Uiso 1.0 16 calc R . .
H15 H 0.2864 0.1475 0.2776 0.0499 Uiso 1.0 16 calc R . .
H16 H 0.4349 0.1908 0.2516 0.0575 Uiso 1.0 16 calc R . .
H17 H 0.5499 0.2148 0.3130 0.0466 Uiso 1.0 16 calc R . .
H18 H 0.5226 0.1750 0.3977 0.0552 Uiso 1.0 16 calc R . .
H19 H 0.3771 0.1230 0.4240 0.0405 Uiso 1.0 16 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Tb1 N2 2.676(4) yes . .
Tb1 N2 2.676(4) yes . 2_555
Tb1 N2 2.676(4) yes . 3_555
Tb1 N2 2.676(4) yes . 4_555
Tb1 N3 2.394(4) yes . .
Tb1 N3 2.394(4) yes . 2_555
Tb1 N3 2.394(4) yes . 3_555
Tb1 N3 2.394(4) yes . 4_555
Cl1 Cl1 2.43(2) yes . 2_555
Cl1 Cl1 2.43(2) yes . 4_555
Cl1 Cl3 1.48(3) yes . .
Cl1 Cl3 1.03(3) yes . 4_555
Cl1 C20 1.815(11) yes . .
Cl2 Cl4 1.90(3) yes . .
Cl2 Cl4 1.04(3) yes . 4_565
Cl2 C21 1.877(9) yes . .
Cl3 Cl3 2.16(3) yes . 2_555
Cl3 Cl3 2.16(3) yes . 4_555
Cl3 C20 1.623(12) yes . .
Cl4 Cl4 1.97(3) yes . 2_655
Cl4 Cl4 1.97(3) yes . 4_565
Cl4 C21 1.67(3) yes . .
N1 C1 1.316(10) yes . .
N1 C8 1.325(9) yes . 2_555
N2 C1 1.385(8) yes . .
N2 C8 1.383(8) yes . .
N3 C9 1.388(6) yes . .
N3 C12 1.392(6) yes . .
C1 C2 1.462(10) yes . .
C2 C3 1.380(10) yes . .
C2 C7 1.412(11) yes . .
C3 C4 1.390(11) yes . .
C4 C5 1.398(12) yes . .
C5 C6 1.389(11) yes . .
C6 C7 1.386(11) yes . .
C7 C8 1.462(10) yes . .
C9 C10 1.441(7) yes . .
C9 C13 1.395(6) yes . 2_555
C10 C11 1.369(7) yes . .
C11 C12 1.449(6) yes . .
C12 C13 1.390(6) yes . .
C13 C14 1.512(6) yes . .
C14 C15 1.393(8) yes . .
C14 C19 1.373(7) yes . .
C15 C16 1.385(9) yes . .
C16 C17 1.375(9) yes . .
C17 C18 1.361(8) yes . .
C18 C19 1.390(8) yes . .
C3 H3 0.931 no . .
C4 H4 0.930 no . .
C5 H5 0.930 no . .
C6 H6 0.930 no . .
C10 H10 0.930 no . .
C11 H11 0.930 no . .
C15 H15 0.930 no . .
C16 H16 0.930 no . .
C17 H17 0.930 no . .
C18 H18 0.930 no . .
C19 H19 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N2 Tb1 N2 61.03(12) yes . . 2_555
N2 Tb1 N2 91.80(10) yes . . 3_555
N2 Tb1 N2 61.03(12) yes . . 4_555
N2 Tb1 N3 166.70(11) yes . . .
N2 Tb1 N3 108.56(12) yes . . 2_555
N2 Tb1 N3 75.35(11) yes . . 3_555
N2 Tb1 N3 113.70(13) yes . . 4_555
N2 Tb1 N2 61.03(12) yes 2_555 . 3_555
N2 Tb1 N2 91.80(10) yes 2_555 . 4_555
N2 Tb1 N3 113.70(13) yes 2_555 . .
N2 Tb1 N3 166.70(11) yes 2_555 . 2_555
N2 Tb1 N3 108.56(12) yes 2_555 . 3_555
N2 Tb1 N3 75.35(11) yes 2_555 . 4_555
N2 Tb1 N2 61.03(12) yes 3_555 . 4_555
N2 Tb1 N3 75.35(11) yes 3_555 . .
N2 Tb1 N3 113.70(13) yes 3_555 . 2_555
N2 Tb1 N3 166.70(11) yes 3_555 . 3_555
N2 Tb1 N3 108.56(12) yes 3_555 . 4_555
N2 Tb1 N3 108.56(12) yes 4_555 . .
N2 Tb1 N3 75.35(11) yes 4_555 . 2_555
N2 Tb1 N3 113.70(13) yes 4_555 . 3_555
N2 Tb1 N3 166.70(11) yes 4_555 . 4_555
N3 Tb1 N3 74.47(12) yes . . 2_555
N3 Tb1 N3 117.67(12) yes . . 3_555
N3 Tb1 N3 74.47(12) yes . . 4_555
N3 Tb1 N3 74.47(12) yes 2_555 . 3_555
N3 Tb1 N3 117.67(12) yes 2_555 . 4_555
N3 Tb1 N3 74.47(12) yes 3_555 . 4_555
Cl1 Cl1 Cl1 90.0(6) yes 2_555 . 4_555
Cl1 Cl1 Cl3 11.6(6) yes 2_555 . .
Cl1 Cl1 Cl3 106.8(12) yes 2_555 . 4_555
Cl1 Cl1 C20 48.0(6) yes 2_555 . .
Cl1 Cl1 Cl3 101.5(6) yes 4_555 . .
Cl1 Cl1 Cl3 16.9(9) yes 4_555 . 4_555
Cl1 Cl1 C20 48.0(3) yes 4_555 . .
Cl3 Cl1 Cl3 118.2(13) yes . . 4_555
Cl3 Cl1 C20 58.0(6) yes . . .
Cl3 Cl1 C20 62.6(9) yes 4_555 . .
Cl4 Cl2 Cl4 77.8(10) yes . . 4_565
Cl4 Cl2 C21 52.5(6) yes . . .
Cl4 Cl2 C21 62.3(13) yes 4_565 . .
Cl1 Cl3 Cl1 151.5(14) yes . . 2_555
Cl1 Cl3 Cl3 114.7(9) yes . . 2_555
Cl1 Cl3 Cl3 24.7(7) yes . . 4_555
Cl1 Cl3 C20 71.5(9) yes . . .
Cl1 Cl3 Cl3 37.1(10) yes 2_555 . 2_555
Cl1 Cl3 Cl3 127.0(13) yes 2_555 . 4_555
Cl1 Cl3 C20 83.3(10) yes 2_555 . .
Cl3 Cl3 Cl3 90.0(8) yes 2_555 . 4_555
Cl3 Cl3 C20 48.3(4) yes 2_555 . .
Cl3 Cl3 C20 48.3(8) yes 4_555 . .
Cl2 Cl4 Cl2 123.3(13) yes . . 2_655
Cl2 Cl4 Cl4 113.4(12) yes . . 2_655
Cl2 Cl4 Cl4 31.2(9) yes . . 4_565
Cl2 Cl4 C21 63.0(9) yes . . .
Cl2 Cl4 Cl4 71.0(11) yes 2_655 . 2_655
Cl2 Cl4 Cl4 136.5(15) yes 2_655 . 4_565
Cl2 Cl4 C21 84.2(11) yes 2_655 . .
Cl4 Cl4 Cl4 90.0(12) yes 2_655 . 4_565
Cl4 Cl4 C21 54.0(6) yes 2_655 . .
Cl4 Cl4 C21 54.0(11) yes 4_565 . .
C1 N1 C8 122.3(6) yes . . 2_555
Tb1 N2 Tb1 88.20(14) yes . . 5_556
Tb1 N2 C1 114.8(3) yes . . .
Tb1 N2 C8 115.9(3) yes . . .
Tb1 N2 C1 114.8(3) yes 5_556 . .
Tb1 N2 C8 115.9(3) yes 5_556 . .
C1 N2 C8 106.8(5) yes . . .
Tb1 N3 C9 125.6(3) yes . . .
Tb1 N3 C12 125.4(3) yes . . .
C9 N3 C12 105.4(4) yes . . .
N1 C1 N2 128.2(6) yes . . .
N1 C1 C2 121.2(6) yes . . .
N2 C1 C2 110.6(6) yes . . .
C1 C2 C3 133.0(7) yes . . .
C1 C2 C7 105.9(6) yes . . .
C3 C2 C7 121.1(7) yes . . .
C2 C3 C4 117.6(7) yes . . .
C3 C4 C5 121.5(7) yes . . .
C4 C5 C6 121.2(8) yes . . .
C5 C6 C7 117.5(7) yes . . .
C2 C7 C6 121.1(7) yes . . .
C2 C7 C8 106.3(6) yes . . .
C6 C7 C8 132.6(7) yes . . .
N1 C8 N2 126.2(6) yes 4_555 . .
N1 C8 C7 123.3(6) yes 4_555 . .
N2 C8 C7 110.4(5) yes . . .
N3 C9 C10 110.3(4) yes . . .
N3 C9 C13 125.1(4) yes . . 2_555
C10 C9 C13 124.4(4) yes . . 2_555
C9 C10 C11 107.3(4) yes . . .
C10 C11 C12 106.6(4) yes . . .
N3 C12 C11 110.3(4) yes . . .
N3 C12 C13 125.4(4) yes . . .
C11 C12 C13 124.2(4) yes . . .
C9 C13 C12 126.4(4) yes 4_555 . .
C9 C13 C14 115.6(4) yes 4_555 . .
C12 C13 C14 117.3(4) yes . . .
C13 C14 C15 119.1(4) yes . . .
C13 C14 C19 121.9(4) yes . . .
C15 C14 C19 118.9(5) yes . . .
C14 C15 C16 120.4(5) yes . . .
C15 C16 C17 120.0(6) yes . . .
C16 C17 C18 119.5(5) yes . . .
C17 C18 C19 121.2(5) yes . . .
C14 C19 C18 119.9(5) yes . . .
Cl1 C20 Cl1 84.0(7) yes . . 2_555
Cl1 C20 Cl1 142.3(7) yes . . 3_555
Cl1 C20 Cl1 84.0(7) yes . . 4_555
Cl1 C20 Cl3 50.6(9) yes . . .
Cl1 C20 Cl3 127.6(9) yes . . 2_555
Cl1 C20 Cl3 114.7(8) yes . . 3_555
Cl1 C20 Cl3 34.1(9) yes . . 4_555
Cl1 C20 Cl1 84.0(7) yes 2_555 . 3_555
Cl1 C20 Cl1 142.3(7) yes 2_555 . 4_555
Cl1 C20 Cl3 34.1(9) yes 2_555 . .
Cl1 C20 Cl3 50.6(9) yes 2_555 . 2_555
Cl1 C20 Cl3 127.6(9) yes 2_555 . 3_555
Cl1 C20 Cl3 114.7(8) yes 2_555 . 4_555
Cl1 C20 Cl1 84.0(7) yes 3_555 . 4_555
Cl1 C20 Cl3 114.7(8) yes 3_555 . .
Cl1 C20 Cl3 34.1(9) yes 3_555 . 2_555
Cl1 C20 Cl3 50.6(9) yes 3_555 . 3_555
Cl1 C20 Cl3 127.6(9) yes 3_555 . 4_555
Cl1 C20 Cl3 127.6(9) yes 4_555 . .
Cl1 C20 Cl3 114.7(8) yes 4_555 . 2_555
Cl1 C20 Cl3 34.1(9) yes 4_555 . 3_555
Cl1 C20 Cl3 50.6(9) yes 4_555 . 4_555
Cl3 C20 Cl3 83.5(10) yes . . 2_555
Cl3 C20 Cl3 140.7(8) yes . . 3_555
Cl3 C20 Cl3 83.5(10) yes . . 4_555
Cl3 C20 Cl3 83.5(10) yes 2_555 . 3_555
Cl3 C20 Cl3 140.7(8) yes 2_555 . 4_555
Cl3 C20 Cl3 83.5(10) yes 3_555 . 4_555
Cl2 C21 Cl2 88.6(6) yes . . 2_655
Cl2 C21 Cl2 161.8(15) yes . . 3_665
Cl2 C21 Cl2 88.6(6) yes . . 4_565
Cl2 C21 Cl4 64.5(10) yes . . .
Cl2 C21 Cl4 131.2(15) yes . . 2_655
Cl2 C21 Cl4 104.8(11) yes . . 3_665
Cl2 C21 Cl4 33.5(9) yes . . 4_565
Cl2 C21 Cl2 88.6(6) yes 2_655 . 3_665
Cl2 C21 Cl2 161.8(15) yes 2_655 . 4_565
Cl2 C21 Cl4 33.5(9) yes 2_655 . .
Cl2 C21 Cl4 64.5(10) yes 2_655 . 2_655
Cl2 C21 Cl4 131.2(15) yes 2_655 . 3_665
Cl2 C21 Cl4 104.8(11) yes 2_655 . 4_565
Cl2 C21 Cl2 88.6(6) yes 3_665 . 4_565
Cl2 C21 Cl4 104.8(11) yes 3_665 . .
Cl2 C21 Cl4 33.5(9) yes 3_665 . 2_655
Cl2 C21 Cl4 64.5(10) yes 3_665 . 3_665
Cl2 C21 Cl4 131.2(15) yes 3_665 . 4_565
Cl2 C21 Cl4 131.2(15) yes 4_565 . .
Cl2 C21 Cl4 104.8(11) yes 4_565 . 2_655
Cl2 C21 Cl4 33.5(9) yes 4_565 . 3_665
Cl2 C21 Cl4 64.5(10) yes 4_565 . 4_565
Cl4 C21 Cl4 72.1(13) yes . . 2_655
Cl4 C21 Cl4 112.6(15) yes . . 3_665
Cl4 C21 Cl4 72.1(13) yes . . 4_565
Cl4 C21 Cl4 72.1(13) yes 2_655 . 3_665
Cl4 C21 Cl4 112.6(15) yes 2_655 . 4_565
Cl4 C21 Cl4 72.1(13) yes 3_665 . 4_565
C2 C3 H3 121.215 no . . .
C4 C3 H3 121.226 no . . .
C3 C4 H4 119.263 no . . .
C5 C4 H4 119.265 no . . .
C4 C5 H5 119.404 no . . .
C6 C5 H5 119.424 no . . .
C5 C6 H6 121.197 no . . .
C7 C6 H6 121.269 no . . .
C9 C10 H10 126.330 no . . .
C11 C10 H10 126.337 no . . .
C10 C11 H11 126.724 no . . .
C12 C11 H11 126.707 no . . .
C14 C15 H15 119.808 no . . .
C16 C15 H15 119.786 no . . .
C15 C16 H16 120.001 no . . .
C17 C16 H16 119.994 no . . .
C16 C17 H17 120.256 no . . .
C18 C17 H17 120.271 no . . .
C17 C18 H18 119.409 no . . .
C19 C18 H18 119.420 no . . .
C14 C19 H19 120.052 no . . .
C18 C19 H19 120.050 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
N2 Tb1 N2 Tb1 -55.16(11) no . . 2_555 5_556
N2 Tb1 N2 C1 -171.8(3) no . . 2_555 2_555
N2 Tb1 N2 C8 62.9(2) no . . 2_555 2_555
N2 Tb1 N2 Tb1 55.16(11) no 2_555 . . 5_556
N2 Tb1 N2 C1 -61.5(2) no 2_555 . . .
N2 Tb1 N2 C8 173.2(3) no 2_555 . . .
N2 Tb1 N2 Tb1 0.00(13) no . . 3_555 5_556
N2 Tb1 N2 C1 -116.7(2) no . . 3_555 3_555
N2 Tb1 N2 C8 118.0(2) no . . 3_555 3_555
N2 Tb1 N2 Tb1 0.00(13) no 3_555 . . 5_556
N2 Tb1 N2 C1 -116.7(2) no 3_555 . . .
N2 Tb1 N2 C8 118.0(2) no 3_555 . . .
N2 Tb1 N2 Tb1 55.16(11) no . . 4_555 5_556
N2 Tb1 N2 C1 -61.5(2) no . . 4_555 4_555
N2 Tb1 N2 C8 173.2(3) no . . 4_555 4_555
N2 Tb1 N2 Tb1 -55.16(11) no 4_555 . . 5_556
N2 Tb1 N2 C1 -171.8(3) no 4_555 . . .
N2 Tb1 N2 C8 62.9(2) no 4_555 . . .
N2 Tb1 N3 C9 -28.5(3) no . . 2_555 2_555
N2 Tb1 N3 C12 127.0(3) no . . 2_555 2_555
N3 Tb1 N2 Tb1 -115.77(12) no 2_555 . . 5_556
N3 Tb1 N2 C1 127.6(2) no 2_555 . . .
N3 Tb1 N2 C8 2.2(3) no 2_555 . . .
N2 Tb1 N3 C9 -80.5(3) no . . 3_555 3_555
N2 Tb1 N3 C12 75.1(3) no . . 3_555 3_555
N3 Tb1 N2 Tb1 176.55(15) no 3_555 . . 5_556
N3 Tb1 N2 C1 59.89(19) no 3_555 . . .
N3 Tb1 N2 C8 -65.4(2) no 3_555 . . .
N2 Tb1 N3 C9 -129.1(3) no . . 4_555 4_555
N2 Tb1 N3 C12 26.5(3) no . . 4_555 4_555
N3 Tb1 N2 Tb1 111.20(12) no 4_555 . . 5_556
N3 Tb1 N2 C1 -5.5(3) no 4_555 . . .
N3 Tb1 N2 C8 -130.8(2) no 4_555 . . .
N2 Tb1 N2 Tb1 -55.16(11) no 2_555 . 3_555 5_556
N2 Tb1 N2 C1 -171.8(3) no 2_555 . 3_555 3_555
N2 Tb1 N2 C8 62.9(2) no 2_555 . 3_555 3_555
N2 Tb1 N2 Tb1 55.16(11) no 3_555 . 2_555 5_556
N2 Tb1 N2 C1 -61.5(2) no 3_555 . 2_555 2_555
N2 Tb1 N2 C8 173.2(3) no 3_555 . 2_555 2_555
N2 Tb1 N2 Tb1 0.00(13) no 2_555 . 4_555 5_556
N2 Tb1 N2 C1 -116.7(2) no 2_555 . 4_555 4_555
N2 Tb1 N2 C8 118.0(2) no 2_555 . 4_555 4_555
N2 Tb1 N2 Tb1 0.00(13) no 4_555 . 2_555 5_556
N2 Tb1 N2 C1 -116.7(2) no 4_555 . 2_555 2_555
N2 Tb1 N2 C8 118.0(2) no 4_555 . 2_555 2_555
N2 Tb1 N3 C9 -129.1(3) no 2_555 . . .
N2 Tb1 N3 C12 26.5(3) no 2_555 . . .
N3 Tb1 N2 Tb1 111.20(12) no . . 2_555 5_556
N3 Tb1 N2 C1 -5.5(3) no . . 2_555 2_555
N3 Tb1 N2 C8 -130.8(2) no . . 2_555 2_555
N2 Tb1 N3 C9 -28.5(3) no 2_555 . 3_555 3_555
N2 Tb1 N3 C12 127.0(3) no 2_555 . 3_555 3_555
N3 Tb1 N2 Tb1 -115.77(12) no 3_555 . 2_555 5_556
N3 Tb1 N2 C1 127.6(2) no 3_555 . 2_555 2_555
N3 Tb1 N2 C8 2.2(3) no 3_555 . 2_555 2_555
N2 Tb1 N3 C9 -80.5(3) no 2_555 . 4_555 4_555
N2 Tb1 N3 C12 75.1(3) no 2_555 . 4_555 4_555
N3 Tb1 N2 Tb1 176.55(15) no 4_555 . 2_555 5_556
N3 Tb1 N2 C1 59.89(19) no 4_555 . 2_555 2_555
N3 Tb1 N2 C8 -65.4(2) no 4_555 . 2_555 2_555
N2 Tb1 N2 Tb1 -55.16(11) no 3_555 . 4_555 5_556
N2 Tb1 N2 C1 -171.8(3) no 3_555 . 4_555 4_555
N2 Tb1 N2 C8 62.9(2) no 3_555 . 4_555 4_555
N2 Tb1 N2 Tb1 55.16(11) no 4_555 . 3_555 5_556
N2 Tb1 N2 C1 -61.5(2) no 4_555 . 3_555 3_555
N2 Tb1 N2 C8 173.2(3) no 4_555 . 3_555 3_555
N2 Tb1 N3 C9 -80.5(3) no 3_555 . . .
N2 Tb1 N3 C12 75.1(3) no 3_555 . . .
N3 Tb1 N2 Tb1 176.55(15) no . . 3_555 5_556
N3 Tb1 N2 C1 59.89(19) no . . 3_555 3_555
N3 Tb1 N2 C8 -65.4(2) no . . 3_555 3_555
N2 Tb1 N3 C9 -129.1(3) no 3_555 . 2_555 2_555
N2 Tb1 N3 C12 26.5(3) no 3_555 . 2_555 2_555
N3 Tb1 N2 Tb1 111.20(12) no 2_555 . 3_555 5_556
N3 Tb1 N2 C1 -5.5(3) no 2_555 . 3_555 3_555
N3 Tb1 N2 C8 -130.8(2) no 2_555 . 3_555 3_555
N2 Tb1 N3 C9 -28.5(3) no 3_555 . 4_555 4_555
N2 Tb1 N3 C12 127.0(3) no 3_555 . 4_555 4_555
N3 Tb1 N2 Tb1 -115.77(12) no 4_555 . 3_555 5_556
N3 Tb1 N2 C1 127.6(2) no 4_555 . 3_555 3_555
N3 Tb1 N2 C8 2.2(3) no 4_555 . 3_555 3_555
N2 Tb1 N3 C9 -28.5(3) no 4_555 . . .
N2 Tb1 N3 C12 127.0(3) no 4_555 . . .
N3 Tb1 N2 Tb1 -115.77(12) no . . 4_555 5_556
N3 Tb1 N2 C1 127.6(2) no . . 4_555 4_555
N3 Tb1 N2 C8 2.2(3) no . . 4_555 4_555
N2 Tb1 N3 C9 -80.5(3) no 4_555 . 2_555 2_555
N2 Tb1 N3 C12 75.1(3) no 4_555 . 2_555 2_555
N3 Tb1 N2 Tb1 176.55(15) no 2_555 . 4_555 5_556
N3 Tb1 N2 C1 59.89(19) no 2_555 . 4_555 4_555
N3 Tb1 N2 C8 -65.4(2) no 2_555 . 4_555 4_555
N2 Tb1 N3 C9 -129.1(3) no 4_555 . 3_555 3_555
N2 Tb1 N3 C12 26.5(3) no 4_555 . 3_555 3_555
N3 Tb1 N2 Tb1 111.20(12) no 3_555 . 4_555 5_556
N3 Tb1 N2 C1 -5.5(3) no 3_555 . 4_555 4_555
N3 Tb1 N2 C8 -130.8(2) no 3_555 . 4_555 4_555
N3 Tb1 N3 C9 165.0(3) no . . 2_555 2_555
N3 Tb1 N3 C12 -39.4(3) no . . 2_555 2_555
N3 Tb1 N3 C9 39.8(3) no 2_555 . . .
N3 Tb1 N3 C12 -164.7(3) no 2_555 . . .
N3 Tb1 N3 C9 102.4(3) no . . 3_555 3_555
N3 Tb1 N3 C12 -102.1(3) no . . 3_555 3_555
N3 Tb1 N3 C9 102.4(3) no 3_555 . . .
N3 Tb1 N3 C12 -102.1(3) no 3_555 . . .
N3 Tb1 N3 C9 39.8(3) no . . 4_555 4_555
N3 Tb1 N3 C12 -164.7(3) no . . 4_555 4_555
N3 Tb1 N3 C9 165.0(3) no 4_555 . . .
N3 Tb1 N3 C12 -39.4(3) no 4_555 . . .
N3 Tb1 N3 C9 165.0(3) no 2_555 . 3_555 3_555
N3 Tb1 N3 C12 -39.4(3) no 2_555 . 3_555 3_555
N3 Tb1 N3 C9 39.8(3) no 3_555 . 2_555 2_555
N3 Tb1 N3 C12 -164.7(3) no 3_555 . 2_555 2_555
N3 Tb1 N3 C9 102.4(3) no 2_555 . 4_555 4_555
N3 Tb1 N3 C12 -102.1(3) no 2_555 . 4_555 4_555
N3 Tb1 N3 C9 102.4(3) no 4_555 . 2_555 2_555
N3 Tb1 N3 C12 -102.1(3) no 4_555 . 2_555 2_555
N3 Tb1 N3 C9 165.0(3) no 3_555 . 4_555 4_555
N3 Tb1 N3 C12 -39.4(3) no 3_555 . 4_555 4_555
N3 Tb1 N3 C9 39.8(3) no 4_555 . 3_555 3_555
N3 Tb1 N3 C12 -164.7(3) no 4_555 . 3_555 3_555
Cl1 Cl1 Cl1 Cl1 0.0(2) no 2_555 . 4_555 3_555
Cl1 Cl1 Cl1 Cl3 -2.3(4) no 2_555 . 4_555 3_555
Cl1 Cl1 Cl1 C20 -25.7(3) no 2_555 . 4_555 .
Cl1 Cl1 Cl1 Cl1 0.0(2) no 4_555 . 2_555 3_555
Cl1 Cl1 Cl1 Cl3 1.6(3) no 4_555 . 2_555 2_555
Cl1 Cl1 Cl1 C20 25.7(3) no 4_555 . 2_555 .
Cl1 Cl1 Cl3 Cl1 8.0(17) no 2_555 . 4_555 4_555
Cl1 Cl1 Cl3 Cl3 -2.3(3) no 2_555 . 4_555 .
Cl1 Cl1 Cl3 Cl3 2.3(9) no 2_555 . 4_555 3_555
Cl1 Cl1 Cl3 C20 -19.4(5) no 2_555 . 4_555 .
Cl3 Cl1 Cl1 Cl1 -2.3(6) no 4_555 . 2_555 3_555
Cl3 Cl1 Cl1 Cl3 -0.7(7) no 4_555 . 2_555 2_555
Cl3 Cl1 Cl1 C20 23.4(6) no 4_555 . 2_555 .
Cl1 Cl1 C20 Cl1 -0.0(3) no 2_555 . . 2_555
Cl1 Cl1 C20 Cl1 72.1(8) no 2_555 . . 3_555
Cl1 Cl1 C20 Cl1 144.2(6) no 2_555 . . 4_555
Cl1 Cl1 C20 Cl3 -7.5(4) no 2_555 . . .
Cl1 Cl1 C20 Cl3 27.5(5) no 2_555 . . 2_555
Cl1 Cl1 C20 Cl3 128.9(8) no 2_555 . . 3_555
Cl1 Cl1 C20 Cl3 154.6(6) no 2_555 . . 4_555
C20 Cl1 Cl1 Cl1 -25.7(5) no . . 2_555 3_555
C20 Cl1 Cl1 Cl3 -24.2(5) no . . 2_555 2_555
C20 Cl1 Cl1 C20 0.0(4) no . . 2_555 .
Cl1 Cl1 Cl3 Cl1 -7.8(16) no 4_555 . . 2_555
Cl1 Cl1 Cl3 Cl3 -1.0(5) no 4_555 . . 2_555
Cl1 Cl1 Cl3 Cl3 3.0(4) no 4_555 . . 4_555
Cl1 Cl1 Cl3 C20 21.0(3) no 4_555 . . .
Cl3 Cl1 Cl1 Cl1 1.6(4) no . . 4_555 3_555
Cl3 Cl1 Cl1 Cl3 -0.7(6) no . . 4_555 3_555
Cl3 Cl1 Cl1 C20 -24.2(4) no . . 4_555 .
Cl1 Cl1 C20 Cl1 -144.2(6) no 4_555 . . 2_555
Cl1 Cl1 C20 Cl1 -72.1(8) no 4_555 . . 3_555
Cl1 Cl1 C20 Cl1 -0.00(19) no 4_555 . . 4_555
Cl1 Cl1 C20 Cl3 -151.7(6) no 4_555 . . .
Cl1 Cl1 C20 Cl3 -116.7(8) no 4_555 . . 2_555
Cl1 Cl1 C20 Cl3 -15.3(4) no 4_555 . . 3_555
Cl1 Cl1 C20 Cl3 10.4(4) no 4_555 . . 4_555
C20 Cl1 Cl1 Cl1 25.7(5) no . . 4_555 3_555
C20 Cl1 Cl1 Cl3 23.4(5) no . . 4_555 3_555
C20 Cl1 Cl1 C20 0.0(4) no . . 4_555 .
Cl3 Cl1 Cl3 Cl1 10.2(19) no . . 4_555 4_555
Cl3 Cl1 Cl3 Cl3 0.0(4) no . . 4_555 .
Cl3 Cl1 Cl3 Cl3 4.6(11) no . . 4_555 3_555
Cl3 Cl1 Cl3 C20 -17.2(7) no . . 4_555 .
Cl3 Cl1 Cl3 Cl1 -10.8(19) no 4_555 . . 2_555
Cl3 Cl1 Cl3 Cl3 -4.0(9) no 4_555 . . 2_555
Cl3 Cl1 Cl3 Cl3 -0.0(5) no 4_555 . . 4_555
Cl3 Cl1 Cl3 C20 18.0(7) no 4_555 . . .
Cl3 Cl1 C20 Cl1 7.5(4) no . . . 2_555
Cl3 Cl1 C20 Cl1 79.6(8) no . . . 3_555
Cl3 Cl1 C20 Cl1 151.7(6) no . . . 4_555
Cl3 Cl1 C20 Cl3 0.0(4) no . . . .
Cl3 Cl1 C20 Cl3 35.0(6) no . . . 2_555
Cl3 Cl1 C20 Cl3 136.4(8) no . . . 3_555
Cl3 Cl1 C20 Cl3 162.1(7) no . . . 4_555
C20 Cl1 Cl3 Cl1 -28.8(14) no . . . 2_555
C20 Cl1 Cl3 Cl3 -22.1(5) no . . . 2_555
C20 Cl1 Cl3 Cl3 -18.0(7) no . . . 4_555
C20 Cl1 Cl3 C20 0.0(4) no . . . .
Cl3 Cl1 C20 Cl1 -154.6(8) no 4_555 . . 2_555
Cl3 Cl1 C20 Cl1 -82.5(11) no 4_555 . . 3_555
Cl3 Cl1 C20 Cl1 -10.4(7) no 4_555 . . 4_555
Cl3 Cl1 C20 Cl3 -162.1(8) no 4_555 . . .
Cl3 Cl1 C20 Cl3 -127.1(10) no 4_555 . . 2_555
Cl3 Cl1 C20 Cl3 -25.7(8) no 4_555 . . 3_555
Cl3 Cl1 C20 Cl3 -0.0(6) no 4_555 . . 4_555
C20 Cl1 Cl3 Cl1 27.4(14) no . . 4_555 4_555
C20 Cl1 Cl3 Cl3 17.2(7) no . . 4_555 .
C20 Cl1 Cl3 Cl3 21.8(6) no . . 4_555 3_555
C20 Cl1 Cl3 C20 -0.0(4) no . . 4_555 .
Cl4 Cl2 Cl4 Cl2 106.1(13) no . . 4_565 4_565
Cl4 Cl2 Cl4 Cl4 0.0(4) no . . 4_565 .
Cl4 Cl2 Cl4 Cl4 68.8(14) no . . 4_565 3_665
Cl4 Cl2 Cl4 C21 53.8(5) no . . 4_565 .
Cl4 Cl2 Cl4 Cl2 -126.3(17) no 4_565 . . 2_655
Cl4 Cl2 Cl4 Cl4 -44.3(14) no 4_565 . . 2_655
Cl4 Cl2 Cl4 Cl4 -0.0(12) no 4_565 . . 4_565
Cl4 Cl2 Cl4 C21 -64.3(13) no 4_565 . . .
Cl4 Cl2 C21 Cl2 24.2(7) no . . . 2_655
Cl4 Cl2 C21 Cl2 -137.9(13) no . . . 4_565
Cl4 Cl2 C21 Cl4 -0.0(7) no . . . .
Cl4 Cl2 C21 Cl4 -29.4(8) no . . . 2_655
Cl4 Cl2 C21 Cl4 -108.3(14) no . . . 3_665
Cl4 Cl2 C21 Cl4 -95.8(11) no . . . 4_565
C21 Cl2 Cl4 Cl2 -62.0(13) no . . . 2_655
C21 Cl2 Cl4 Cl4 20.0(9) no . . . 2_655
C21 Cl2 Cl4 Cl4 64.3(9) no . . . 4_565
C21 Cl2 Cl4 C21 0.0(8) no . . . .
Cl4 Cl2 C21 Cl2 120.0(14) no 4_565 . . 2_655
Cl4 Cl2 C21 Cl2 -42.1(11) no 4_565 . . 4_565
Cl4 Cl2 C21 Cl4 95.8(13) no 4_565 . . .
Cl4 Cl2 C21 Cl4 66.4(15) no 4_565 . . 2_655
Cl4 Cl2 C21 Cl4 -12.5(12) no 4_565 . . 3_665
Cl4 Cl2 C21 Cl4 0.0(9) no 4_565 . . 4_565
C21 Cl2 Cl4 Cl2 52.2(12) no . . 4_565 4_565
C21 Cl2 Cl4 Cl4 -53.8(6) no . . 4_565 .
C21 Cl2 Cl4 Cl4 14.9(13) no . . 4_565 3_665
C21 Cl2 Cl4 C21 0.0(5) no . . 4_565 .
Cl1 Cl3 Cl3 Cl1 -174.6(9) no . . 2_555 2_555
Cl1 Cl3 Cl3 Cl1 -1.1(10) no . . 2_555 3_555
Cl1 Cl3 Cl3 Cl3 1.7(6) no . . 2_555 3_555
Cl1 Cl3 Cl3 C20 28.5(5) no . . 2_555 .
Cl1 Cl3 Cl3 Cl1 -174.6(10) no . . 4_555 4_555
Cl1 Cl3 Cl3 Cl1 -0.0(5) no . . 4_555 .
Cl1 Cl3 Cl3 Cl3 -176.3(9) no . . 4_555 3_555
Cl1 Cl3 Cl3 C20 156.9(10) no . . 4_555 .
Cl1 Cl3 C20 Cl1 0.0(3) no . . . .
Cl1 Cl3 C20 Cl1 -166.6(7) no . . . 2_555
Cl1 Cl3 C20 Cl1 -138.6(7) no . . . 3_555
Cl1 Cl3 C20 Cl1 -36.5(7) no . . . 4_555
Cl1 Cl3 C20 Cl3 -152.8(6) no . . . 2_555
Cl1 Cl3 C20 Cl3 -81.4(10) no . . . 3_555
Cl1 Cl3 C20 Cl3 -10.0(4) no . . . 4_555
Cl1 Cl3 Cl3 Cl1 -0.0(5) no 2_555 . 2_555 2_555
Cl1 Cl3 Cl3 Cl1 173.6(11) no 2_555 . 2_555 3_555
Cl1 Cl3 Cl3 Cl3 176.3(8) no 2_555 . 2_555 3_555
Cl1 Cl3 Cl3 C20 -156.9(10) no 2_555 . 2_555 .
Cl1 Cl3 Cl3 Cl1 -1.1(11) no 2_555 . 4_555 4_555
Cl1 Cl3 Cl3 Cl1 173.6(11) no 2_555 . 4_555 .
Cl1 Cl3 Cl3 Cl3 -2.8(9) no 2_555 . 4_555 3_555
Cl1 Cl3 Cl3 C20 -29.6(8) no 2_555 . 4_555 .
Cl1 Cl3 C20 Cl1 166.6(8) no 2_555 . . .
Cl1 Cl3 C20 Cl1 -0.0(4) no 2_555 . . 2_555
Cl1 Cl3 C20 Cl1 28.0(9) no 2_555 . . 3_555
Cl1 Cl3 C20 Cl1 130.1(9) no 2_555 . . 4_555
Cl1 Cl3 C20 Cl3 13.8(7) no 2_555 . . 2_555
Cl1 Cl3 C20 Cl3 85.2(13) no 2_555 . . 3_555
Cl1 Cl3 C20 Cl3 156.6(7) no 2_555 . . 4_555
Cl3 Cl3 Cl3 Cl1 1.7(6) no 2_555 . 4_555 4_555
Cl3 Cl3 Cl3 Cl1 176.3(7) no 2_555 . 4_555 .
Cl3 Cl3 Cl3 Cl3 0.0(4) no 2_555 . 4_555 3_555
Cl3 Cl3 Cl3 C20 -26.8(4) no 2_555 . 4_555 .
Cl3 Cl3 Cl3 Cl1 -176.3(8) no 4_555 . 2_555 2_555
Cl3 Cl3 Cl3 Cl1 -2.8(8) no 4_555 . 2_555 3_555
Cl3 Cl3 Cl3 Cl3 0.0(4) no 4_555 . 2_555 3_555
Cl3 Cl3 Cl3 C20 26.8(4) no 4_555 . 2_555 .
Cl3 Cl3 C20 Cl1 152.8(6) no 2_555 . . .
Cl3 Cl3 C20 Cl1 -13.8(6) no 2_555 . . 2_555
Cl3 Cl3 C20 Cl1 14.2(5) no 2_555 . . 3_555
Cl3 Cl3 C20 Cl1 116.3(9) no 2_555 . . 4_555
Cl3 Cl3 C20 Cl3 0.0(3) no 2_555 . . 2_555
Cl3 Cl3 C20 Cl3 71.4(10) no 2_555 . . 3_555
Cl3 Cl3 C20 Cl3 142.8(7) no 2_555 . . 4_555
C20 Cl3 Cl3 Cl1 156.9(9) no . . 2_555 2_555
C20 Cl3 Cl3 Cl1 -29.6(8) no . . 2_555 3_555
C20 Cl3 Cl3 Cl3 -26.8(6) no . . 2_555 3_555
C20 Cl3 Cl3 C20 0.0(5) no . . 2_555 .
Cl3 Cl3 C20 Cl1 10.0(5) no 4_555 . . .
Cl3 Cl3 C20 Cl1 -156.6(7) no 4_555 . . 2_555
Cl3 Cl3 C20 Cl1 -128.6(9) no 4_555 . . 3_555
Cl3 Cl3 C20 Cl1 -26.5(6) no 4_555 . . 4_555
Cl3 Cl3 C20 Cl3 -142.8(7) no 4_555 . . 2_555
Cl3 Cl3 C20 Cl3 -71.4(11) no 4_555 . . 3_555
Cl3 Cl3 C20 Cl3 0.0(4) no 4_555 . . 4_555
C20 Cl3 Cl3 Cl1 28.5(7) no . . 4_555 4_555
C20 Cl3 Cl3 Cl1 -156.9(9) no . . 4_555 .
C20 Cl3 Cl3 Cl3 26.8(6) no . . 4_555 3_555
C20 Cl3 Cl3 C20 0.0(5) no . . 4_555 .
Cl2 Cl4 Cl4 Cl2 -118.9(12) no . . 2_655 2_655
Cl2 Cl4 Cl4 Cl2 -41(2) no . . 2_655 3_665
Cl2 Cl4 Cl4 Cl4 21.2(10) no . . 2_655 3_665
Cl2 Cl4 Cl4 C21 -22.2(6) no . . 2_655 .
Cl2 Cl4 Cl4 Cl2 -118.9(12) no . . 4_565 4_565
Cl2 Cl4 Cl4 Cl2 -0.0(4) no . . 4_565 .
Cl2 Cl4 Cl4 Cl4 -140.1(13) no . . 4_565 3_665
Cl2 Cl4 Cl4 C21 -96.8(10) no . . 4_565 .
Cl2 Cl4 C21 Cl2 -0.0(3) no . . . .
Cl2 Cl4 C21 Cl2 -132.1(10) no . . . 2_655
Cl2 Cl4 C21 Cl2 164.3(11) no . . . 3_665
Cl2 Cl4 C21 Cl2 63.0(8) no . . . 4_565
Cl2 Cl4 C21 Cl4 157.1(10) no . . . 2_655
Cl2 Cl4 C21 Cl4 96.2(6) no . . . 3_665
Cl2 Cl4 C21 Cl4 35.2(4) no . . . 4_565
Cl2 Cl4 Cl4 Cl2 -0.0(4) no 2_655 . 2_655 2_655
Cl2 Cl4 Cl4 Cl2 78(3) no 2_655 . 2_655 3_665
Cl2 Cl4 Cl4 Cl4 140.1(12) no 2_655 . 2_655 3_665
Cl2 Cl4 Cl4 C21 96.8(10) no 2_655 . 2_655 .
Cl2 Cl4 Cl4 Cl2 -41(3) no 2_655 . 4_565 4_565
Cl2 Cl4 Cl4 Cl2 78(3) no 2_655 . 4_565 .
Cl2 Cl4 Cl4 Cl4 -61.8(19) no 2_655 . 4_565 3_665
Cl2 Cl4 Cl4 C21 -18.5(19) no 2_655 . 4_565 .
Cl2 Cl4 C21 Cl2 132.1(11) no 2_655 . . .
Cl2 Cl4 C21 Cl2 0.0(6) no 2_655 . . 2_655
Cl2 Cl4 C21 Cl2 -63.6(12) no 2_655 . . 3_665
Cl2 Cl4 C21 Cl2 -164.9(11) no 2_655 . . 4_565
Cl2 Cl4 C21 Cl4 -70.7(11) no 2_655 . . 2_655
Cl2 Cl4 C21 Cl4 -131.7(8) no 2_655 . . 3_665
Cl2 Cl4 C21 Cl4 167.3(12) no 2_655 . . 4_565
Cl4 Cl4 Cl4 Cl2 21.2(10) no 2_655 . 4_565 4_565
Cl4 Cl4 Cl4 Cl2 140.1(12) no 2_655 . 4_565 .
Cl4 Cl4 Cl4 Cl4 0.0(7) no 2_655 . 4_565 3_665
Cl4 Cl4 Cl4 C21 43.3(7) no 2_655 . 4_565 .
Cl4 Cl4 Cl4 Cl2 -140.1(13) no 4_565 . 2_655 2_655
Cl4 Cl4 Cl4 Cl2 -61.8(18) no 4_565 . 2_655 3_665
Cl4 Cl4 Cl4 Cl4 0.0(7) no 4_565 . 2_655 3_665
Cl4 Cl4 Cl4 C21 -43.3(7) no 4_565 . 2_655 .
Cl4 Cl4 C21 Cl2 -157.1(11) no 2_655 . . .
Cl4 Cl4 C21 Cl2 70.7(11) no 2_655 . . 2_655
Cl4 Cl4 C21 Cl2 7.2(7) no 2_655 . . 3_665
Cl4 Cl4 C21 Cl2 -94.1(15) no 2_655 . . 4_565
Cl4 Cl4 C21 Cl4 -0.0(5) no 2_655 . . 2_655
Cl4 Cl4 C21 Cl4 -61.0(9) no 2_655 . . 3_665
Cl4 Cl4 C21 Cl4 -121.9(10) no 2_655 . . 4_565
C21 Cl4 Cl4 Cl2 -96.8(12) no . . 2_655 2_655
C21 Cl4 Cl4 Cl2 -18.5(19) no . . 2_655 3_665
C21 Cl4 Cl4 Cl4 43.3(9) no . . 2_655 3_665
C21 Cl4 Cl4 C21 0.0(8) no . . 2_655 .
Cl4 Cl4 C21 Cl2 -35.2(9) no 4_565 . . .
Cl4 Cl4 C21 Cl2 -167.3(13) no 4_565 . . 2_655
Cl4 Cl4 C21 Cl2 129.1(14) no 4_565 . . 3_665
Cl4 Cl4 C21 Cl2 27.8(11) no 4_565 . . 4_565
Cl4 Cl4 C21 Cl4 121.9(12) no 4_565 . . 2_655
Cl4 Cl4 C21 Cl4 61.0(10) no 4_565 . . 3_665
Cl4 Cl4 C21 Cl4 -0.0(8) no 4_565 . . 4_565
C21 Cl4 Cl4 Cl2 -22.2(9) no . . 4_565 4_565
C21 Cl4 Cl4 Cl2 96.8(12) no . . 4_565 .
C21 Cl4 Cl4 Cl4 -43.3(9) no . . 4_565 3_665
C21 Cl4 Cl4 C21 0.0(8) no . . 4_565 .
C1 N1 C8 N2 0.0 no . . 2_555 2_555
C1 N1 C8 C7 180.0 no . . 2_555 2_555
C8 N1 C1 N2 0.0 no 2_555 . . .
C8 N1 C1 C2 180.0 no 2_555 . . .
Tb1 N2 C1 N1 50.07(18) no . . . .
Tb1 N2 C1 C2 -129.93(18) no . . . .
Tb1 N2 C8 N1 -50.66(18) no . . . 4_555
Tb1 N2 C8 C7 129.34(18) no . . . .
Tb1 N2 C1 N1 -50.07(18) no 5_556 . . .
Tb1 N2 C1 C2 129.93(18) no 5_556 . . .
Tb1 N2 C8 N1 50.66(18) no 5_556 . . 4_555
Tb1 N2 C8 C7 -129.34(18) no 5_556 . . .
C1 N2 C8 N1 180.000(12) no . . . 4_555
C1 N2 C8 C7 0.0 no . . . .
C8 N2 C1 N1 180.0 no . . . .
C8 N2 C1 C2 0.0 no . . . .
Tb1 N3 C9 C10 155.9(2) no . . . .
Tb1 N3 C9 C13 -29.7(5) no . . . 2_555
Tb1 N3 C12 C11 -155.5(2) no . . . .
Tb1 N3 C12 C13 29.2(5) no . . . .
C9 N3 C12 C11 4.1(4) no . . . .
C9 N3 C12 C13 -171.2(4) no . . . .
C12 N3 C9 C10 -3.7(4) no . . . .
C12 N3 C9 C13 170.8(4) no . . . 2_555
N1 C1 C2 C3 0.0 no . . . .
N1 C1 C2 C7 180.0 no . . . .
N2 C1 C2 C3 180.0 no . . . .
N2 C1 C2 C7 0.0 no . . . .
C1 C2 C3 C4 180.0 no . . . .
C1 C2 C7 C6 180.0 no . . . .
C1 C2 C7 C8 0.0 no . . . .
C3 C2 C7 C6 0.0 no . . . .
C3 C2 C7 C8 180.0 no . . . .
C7 C2 C3 C4 0.0 no . . . .
C2 C3 C4 C5 0.0 no . . . .
C3 C4 C5 C6 0.0 no . . . .
C4 C5 C6 C7 0.0 no . . . .
C5 C6 C7 C2 0.000(12) no . . . .
C5 C6 C7 C8 180.0 no . . . .
C2 C7 C8 N1 180.0 no . . . 4_555
C2 C7 C8 N2 0.0 no . . . .
C6 C7 C8 N1 0.0 no . . . 4_555
C6 C7 C8 N2 180.0 no . . . .
N3 C9 C10 C11 1.9(5) no . . . .
N3 C9 C13 C12 -3.0(7) no . . 2_555 2_555
N3 C9 C13 C14 -173.8(4) no . . 2_555 2_555
C10 C9 C13 C12 170.7(4) no . . 2_555 2_555
C10 C9 C13 C14 -0.0(6) no . . 2_555 2_555
C13 C9 C10 C11 -172.6(4) no 2_555 . . .
C9 C10 C11 C12 0.7(5) no . . . .
C10 C11 C12 N3 -3.0(5) no . . . .
C10 C11 C12 C13 172.3(4) no . . . .
N3 C12 C13 C9 3.2(7) no . . . 4_555
N3 C12 C13 C14 173.8(4) no . . . .
C11 C12 C13 C9 -171.5(4) no . . . 4_555
C11 C12 C13 C14 -0.9(6) no . . . .
C9 C13 C14 C15 96.2(5) no 4_555 . . .
C9 C13 C14 C19 -81.6(5) no 4_555 . . .
C12 C13 C14 C15 -75.4(5) no . . . .
C12 C13 C14 C19 106.8(5) no . . . .
C13 C14 C15 C16 -175.6(5) no . . . .
C13 C14 C19 C18 177.6(4) no . . . .
C15 C14 C19 C18 -0.2(8) no . . . .
C19 C14 C15 C16 2.3(8) no . . . .
C14 C15 C16 C17 -4.4(10) no . . . .
C15 C16 C17 C18 4.5(10) no . . . .
C16 C17 C18 C19 -2.4(10) no . . . .
C17 C18 C19 C14 0.3(10) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Tb1 C1 3.492(5) no . 2_555
Tb1 C1 3.492(5) no . 4_555
Tb1 C8 3.507(5) no . 2_555
Tb1 C8 3.507(5) no . 4_555
Tb1 C9 3.396(5) no . 2_555
Tb1 C9 3.396(5) no . 3_555
Tb1 C9 3.396(5) no . 4_555
Tb1 C12 3.396(5) no . 2_555
Tb1 C12 3.396(5) no . 3_555
Tb1 C12 3.396(5) no . 4_555
N1 C1 3.510(9) no . 2_555
N1 C2 3.570(10) no . 2_555
N1 C3 3.085(9) no . .
N1 C6 3.129(10) no . 2_555
N1 C7 3.546(10) no . .
N1 C8 3.509(9) no . .
N1 C9 3.513(5) no . 3_555
N1 C9 3.513(5) no . 5_556
N1 C13 3.391(5) no . 4_555
N2 N3 3.107(4) no . 5_556
N2 C1 2.846(8) no . 4_555
N2 C8 2.882(8) no . 2_555
N2 C12 3.584(5) no . 3_555
N2 C12 3.584(5) no . 5_556
N3 C1 3.325(5) no . 3_555
N3 C8 3.416(5) no . 3_555
N3 C9 3.026(6) no . 4_555
N3 C12 3.019(6) no . 2_555
C1 C9 3.317(5) no . 3_555
C1 C9 3.317(5) no . 5_556
C2 C5 2.759(11) no . .
C2 C10 3.584(6) no . 3_555
C2 C10 3.584(6) no . 5_556
C3 C6 2.842(10) no . .
C4 C7 2.754(11) no . .
C7 C11 3.583(5) no . 3_555
C7 C11 3.583(5) no . 5_556
C7 C12 3.545(5) no . 3_555
C7 C12 3.545(5) no . 5_556
C8 C12 3.325(5) no . 3_555
C8 C12 3.325(5) no . 5_556
C8 C13 3.581(5) no . 3_555
C8 C13 3.581(5) no . 5_556
C9 C13 3.557(6) no . .
C9 C15 3.347(8) no . 2_555
C9 C19 3.254(7) no . 2_555
C10 C13 3.591(7) no . .
C10 C14 2.868(7) no . 2_555
C10 C15 3.567(9) no . 2_555
C10 C19 3.360(8) no . 2_555
C11 C14 2.901(6) no . .
C11 C15 3.292(8) no . .
C12 C13 3.561(7) no . 2_555
C12 C15 3.201(7) no . .
C12 C19 3.462(7) no . .
C14 C17 2.779(7) no . .
C15 C18 2.739(8) no . .
C16 C19 2.758(8) no . .
Cl1 N3 3.491(7) no . 4_555
Cl1 C12 3.569(9) no . 4_555
Cl1 C16 3.204(11) no . 16_545
Cl1 C17 3.478(10) no . 16_545
Cl2 C17 3.538(10) no . .
Cl2 C18 3.264(10) no . .
Cl3 C17 3.583(11) no . 16_545
Cl4 C5 3.294(16) no . 4_655
N1 C13 3.391(5) no . 6_556
N3 Cl1 3.491(7) no . 2_555
N3 C20 3.536(10) no . .
C4 C18 3.532(7) no . 2_545
C4 C18 3.532(7) no . 8_546
C5 Cl4 3.294(16) no . 2_545
C5 Cl4 3.294(16) no . 8_546
C12 Cl1 3.569(9) no . 2_555
C16 Cl1 3.204(11) no . 14_555
C17 Cl1 3.478(10) no . 14_555
C17 Cl2 3.538(10) no . .
C17 Cl3 3.583(11) no . 14_555
C18 Cl2 3.264(10) no . .
C18 C4 3.532(7) no . 4_655
C20 N3 3.536(10) no . .
C20 N3 3.536(10) no . 2_555
C20 N3 3.536(10) no . 3_555
C20 N3 3.536(10) no . 4_555
N1 H3 2.9347 no . .
N1 H6 2.9811 no . 2_555
N1 H19 3.0292 no . 4_555
N3 H10 3.2135 no . .
N3 H11 3.2234 no . .
C1 H3 2.8716 no . .
C2 H4 3.2103 no . .
C2 H6 3.2821 no . .
C3 H5 3.2617 no . .
C3 H19 3.4339 no . 4_555
C4 H6 3.2705 no . .
C5 H3 3.2748 no . .
C6 H4 3.2571 no . .
C6 H19 3.5800 no . 3_555
C6 H19 3.5800 no . 5_556
C7 H3 3.2772 no . .
C7 H5 3.2158 no . .
C8 H6 2.8727 no . .
C9 H11 3.1692 no . .
C9 H15 3.4209 no . 2_555
C9 H19 3.2663 no . 2_555
C10 H19 3.4326 no . 2_555
C11 H15 3.2118 no . .
C12 H10 3.1646 no . .
C12 H15 3.1145 no . .
C12 H19 3.5718 no . .
C13 H10 2.8116 no . 4_555
C13 H11 2.8170 no . .
C13 H15 2.6429 no . .
C13 H19 2.6819 no . .
C14 H10 2.6568 no . 4_555
C14 H11 2.7011 no . .
C14 H16 3.2480 no . .
C14 H18 3.2262 no . .
C15 H10 3.2500 no . 4_555
C15 H11 2.9427 no . .
C15 H17 3.2306 no . .
C15 H19 3.2260 no . .
C16 H18 3.2014 no . .
C17 H15 3.2265 no . .
C17 H19 3.2304 no . .
C18 H16 3.2024 no . .
C19 H6 3.5423 no . 3_555
C19 H10 2.9205 no . 4_555
C19 H11 3.3849 no . .
C19 H15 3.2215 no . .
C19 H17 3.2355 no . .
H3 H4 2.3274 no . .
H3 H19 2.8185 no . 4_555
H4 H5 2.3085 no . .
H5 H6 2.3276 no . .
H6 H19 2.9592 no . 3_555
H6 H19 2.9592 no . 5_556
H10 H11 2.4761 no . .
H10 H19 3.1066 no . 2_555
H11 H15 3.0188 no . .
H15 H16 2.3130 no . .
H16 H17 2.3094 no . .
H17 H18 2.2869 no . .
H18 H19 2.3127 no . .
Cl1 H15 3.4144 no . 4_555
Cl1 H16 2.9354 no . 16_545
Cl1 H17 3.3698 no . 16_545
Cl2 H5 3.2887 no . 3_555
Cl2 H5 3.5267 no . 4_655
Cl2 H6 3.5995 no . 3_555
Cl2 H18 3.3095 no . .
Cl3 H15 3.1890 no . .
Cl3 H16 3.4098 no . 16_545
Cl3 H17 3.0923 no . 16_545
Cl4 H5 2.6467 no . 4_655
Cl4 H6 3.5987 no . 4_655
N1 H19 3.0292 no . 6_556
C3 H3 3.3434 no . 3_545
C3 H18 3.3214 no . 2_545
C3 H18 3.3214 no . 8_546
C3 H19 3.4339 no . 6_556
C4 H3 3.3857 no . 3_545
C4 H18 2.7292 no . 2_545
C4 H18 2.7292 no . 8_546
C4 H19 3.4083 no . 2_545
C4 H19 3.4083 no . 8_546
C5 H18 3.0854 no . 2_545
C5 H18 3.0854 no . 8_546
C9 H16 3.5435 no . 13_555
C10 H16 2.9109 no . 13_555
C10 H17 3.3273 no . 4_565
C10 H18 3.2158 no . 4_565
C11 H16 3.2917 no . 13_555
C11 H17 3.1758 no . 4_565
C11 H18 3.3435 no . 4_565
C15 H16 3.4097 no . 16_545
C15 H17 3.3700 no . 16_545
C17 H10 3.0924 no . 2_655
C17 H11 3.3015 no . 2_655
C17 H15 3.4281 no . 14_555
C18 H4 3.2948 no . 4_655
C18 H10 3.0107 no . 2_655
C18 H11 3.5038 no . 2_655
C19 H4 3.3106 no . 4_655
H3 C3 3.3434 no . 3_545
H3 C4 3.3857 no . 3_545
H3 H3 2.7165 no . 3_545
H3 H4 2.7775 no . 3_545
H3 H19 2.8185 no . 6_556
H4 C18 3.2948 no . 2_545
H4 C18 3.2948 no . 8_546
H4 C19 3.3106 no . 2_545
H4 C19 3.3106 no . 8_546
H4 H3 2.7775 no . 3_545
H4 H6 3.1908 no . 4_545
H4 H18 2.6654 no . 2_545
H4 H18 2.6654 no . 8_546
H4 H19 2.7057 no . 2_545
H4 H19 2.7057 no . 8_546
H5 Cl2 3.5267 no . 2_545
H5 Cl2 3.2887 no . 3_555
H5 Cl2 3.2887 no . 5_556
H5 Cl2 3.5267 no . 8_546
H5 Cl4 2.6467 no . 2_545
H5 Cl4 2.6467 no . 8_546
H5 H18 3.2449 no . 2_545
H5 H18 3.2449 no . 8_546
H6 Cl2 3.5995 no . 3_555
H6 Cl2 3.5995 no . 5_556
H6 Cl4 3.5987 no . 2_545
H6 Cl4 3.5987 no . 8_546
H6 H4 3.1908 no . 2_455
H10 C17 3.0924 no . 4_565
H10 C18 3.0107 no . 4_565
H10 H16 2.8225 no . 13_555
H10 H17 2.9078 no . 4_565
H10 H18 2.7228 no . 4_565
H11 C17 3.3015 no . 4_565
H11 C18 3.5038 no . 4_565
H11 H15 3.5681 no . 13_555
H11 H16 3.5073 no . 13_555
H11 H17 2.5913 no . 4_565
H11 H18 2.9884 no . 4_565
H15 Cl1 3.4144 no . 2_555
H15 Cl3 3.1890 no . .
H15 C17 3.4281 no . 16_545
H15 H11 3.5681 no . 13_555
H15 H15 3.4222 no . 13_555
H15 H16 3.1522 no . 16_545
H15 H17 2.7192 no . 16_545
H16 Cl1 2.9354 no . 14_555
H16 Cl3 3.4098 no . 14_555
H16 C9 3.5435 no . 13_555
H16 C10 2.9109 no . 13_555
H16 C11 3.2917 no . 13_555
H16 C15 3.4097 no . 14_555
H16 H10 2.8225 no . 13_555
H16 H11 3.5073 no . 13_555
H16 H15 3.1522 no . 14_555
H16 H17 3.3792 no . 16_545
H17 Cl1 3.3698 no . 14_555
H17 Cl3 3.0923 no . 14_555
H17 C10 3.3273 no . 2_655
H17 C11 3.1758 no . 2_655
H17 C15 3.3700 no . 14_555
H17 H10 2.9078 no . 2_655
H17 H11 2.5913 no . 2_655
H17 H15 2.7192 no . 14_555
H17 H16 3.3792 no . 14_555
H18 Cl2 3.3095 no . .
H18 C3 3.3214 no . 4_655
H18 C4 2.7292 no . 4_655
H18 C5 3.0854 no . 4_655
H18 C10 3.2158 no . 2_655
H18 C11 3.3435 no . 2_655
H18 H4 2.6654 no . 4_655
H18 H5 3.2449 no . 4_655
H18 H10 2.7228 no . 2_655
H18 H11 2.9884 no . 2_655
H19 C4 3.4083 no . 4_655
H19 H4 2.7057 no . 4_655

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_kei-152c
_database_code_depnum_ccdc_archive 'CCDC 1041202'
_audit_update_record             
;
2014-12-26 deposited with the CCDC.
2016-03-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C110 H62 Cl6 N20 Tb2'
_chemical_formula_weight         2194.34

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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   13.800(3)
_cell_length_b                   27.638(6)
_cell_length_c                   23.522(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.391(3)
_cell_angle_gamma                90.00
_cell_volume                     8876(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    93(2)
_cell_measurement_reflns_used    16762
_cell_measurement_theta_min      3.0116
_cell_measurement_theta_max      27.4739

_exptl_crystal_description       needle
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4376
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7711
_exptl_absorpt_correction_T_max  0.9472
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_measurement_device_type  'Saturn724+ (4x4 bin mode)'
_diffrn_measurement_method       dtprofit.ref
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        none
_diffrn_reflns_number            71937
_diffrn_reflns_av_R_equivalents  0.0837
_diffrn_reflns_av_sigmaI/netI    0.0936
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         4.00
_diffrn_reflns_theta_max         27.47
_reflns_number_total             20020
_reflns_number_gt                14651
_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)+(0.1076P)²+14.6641P] 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         20020
_refine_ls_number_parameters     1243
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0761
_refine_ls_wR_factor_ref         0.2231
_refine_ls_wR_factor_gt          0.1859
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.0344(2) 0.81680(9) 0.45804(11) 0.0555(6) Uani 1 1 d . . .
Cl2 Cl -0.0855(2) 0.89452(11) 0.49001(12) 0.0609(7) Uani 1 1 d . . .
Cl3 Cl 0.1228(2) 0.90846(11) 0.49584(13) 0.0671(8) Uani 1 1 d . . .
Cl4 Cl 0.4870(2) 0.60891(11) -0.02934(14) 0.0672(8) Uani 1 1 d . . .
Cl5 Cl 0.3378(3) 0.68073(13) -0.0256(2) 0.1121(17) Uani 1 1 d . . .
Cl6 Cl 0.4637(4) 0.65146(16) 0.0793(2) 0.1262(18) Uani 1 1 d . . .
C1 C -0.0182(5) 0.3416(3) 0.4573(3) 0.0232(14) Uani 1 1 d . . .
C2 C -0.1193(6) 0.3346(3) 0.4668(3) 0.0298(16) Uani 1 1 d . . .
C3 C -0.1739(6) 0.2949(3) 0.4804(4) 0.0346(18) Uani 1 1 d . . .
H1 H -0.1459 0.2635 0.4839 0.042 Uiso 1 1 calc R . .
C4 C -0.2696(6) 0.3024(3) 0.4886(4) 0.0376(19) Uani 1 1 d . . .
H2 H -0.3071 0.2754 0.4978 0.045 Uiso 1 1 calc R . .
C5 C -0.3144(7) 0.3487(3) 0.4840(4) 0.040(2) Uani 1 1 d . . .
H3 H -0.3806 0.3525 0.4898 0.048 Uiso 1 1 calc R . .
C6 C -0.2600(6) 0.3886(3) 0.4706(3) 0.0312(17) Uani 1 1 d . . .
H4 H -0.2872 0.4202 0.4687 0.037 Uiso 1 1 calc R . .
C7 C -0.1647(6) 0.3806(3) 0.4604(3) 0.0287(16) Uani 1 1 d . . .
C8 C -0.0907(5) 0.4138(2) 0.4449(3) 0.0210(14) Uani 1 1 d . . .
C9 C -0.0377(6) 0.4924(3) 0.4290(3) 0.0263(15) Uani 1 1 d . . .
C10 C -0.0572(6) 0.5444(3) 0.4247(3) 0.0263(15) Uani 1 1 d . . .
C11 C -0.1406(6) 0.5719(3) 0.4274(3) 0.0289(16) Uani 1 1 d . . .
H5 H -0.2000 0.5573 0.4347 0.035 Uiso 1 1 calc R . .
C12 C -0.1342(6) 0.6219(3) 0.4191(3) 0.0317(17) Uani 1 1 d . . .
H6 H -0.1902 0.6418 0.4195 0.038 Uiso 1 1 calc R . .
C13 C -0.0446(6) 0.6428(3) 0.4100(4) 0.0356(18) Uani 1 1 d . . .
H7 H -0.0414 0.6768 0.4053 0.043 Uiso 1 1 calc R . .
C14 C 0.0383(6) 0.6158(3) 0.4078(3) 0.0297(17) Uani 1 1 d . . .
H8 H 0.0977 0.6306 0.4010 0.036 Uiso 1 1 calc R . .
C15 C 0.0323(6) 0.5659(3) 0.4158(3) 0.0267(15) Uani 1 1 d . . .
C16 C 0.1034(6) 0.5270(3) 0.4155(3) 0.0263(15) Uani 1 1 d . . .
C17 C 0.2637(5) 0.4994(3) 0.4202(3) 0.0241(15) Uani 1 1 d . . .
C18 C 0.3677(6) 0.5095(3) 0.4225(3) 0.0272(16) Uani 1 1 d . . .
C19 C 0.4205(6) 0.5509(3) 0.4128(3) 0.0341(18) Uani 1 1 d . . .
H9 H 0.3887 0.5811 0.4041 0.041 Uiso 1 1 calc R . .
C20 C 0.5221(6) 0.5463(3) 0.4164(4) 0.039(2) Uani 1 1 d . . .
H10 H 0.5603 0.5741 0.4109 0.046 Uiso 1 1 calc R . .
C21 C 0.5681(6) 0.5023(3) 0.4277(4) 0.0365(19) Uani 1 1 d . . .
H11 H 0.6372 0.5007 0.4293 0.044 Uiso 1 1 calc R . .
C22 C 0.5172(6) 0.4601(3) 0.4370(4) 0.0362(19) Uani 1 1 d . . .
H12 H 0.5499 0.4301 0.4448 0.043 Uiso 1 1 calc R . .
C23 C 0.4161(5) 0.4643(3) 0.4342(3) 0.0250(15) Uani 1 1 d . . .
C24 C 0.3394(5) 0.4287(3) 0.4408(3) 0.0224(14) Uani 1 1 d . . .
C25 C 0.2887(6) 0.3517(3) 0.4639(3) 0.0252(15) Uani 1 1 d . . .
C26 C 0.3090(6) 0.3021(3) 0.4885(3) 0.0252(15) Uani 1 1 d . . .
C27 C 0.3971(7) 0.2793(3) 0.5076(4) 0.041(2) Uani 1 1 d . . .
H13 H 0.4580 0.2952 0.5071 0.049 Uiso 1 1 calc R . .
C28 C 0.3925(7) 0.2328(3) 0.5273(4) 0.044(2) Uani 1 1 d . . .
H14 H 0.4513 0.2166 0.5426 0.053 Uiso 1 1 calc R . .
C29 C 0.3008(7) 0.2079(3) 0.5253(4) 0.041(2) Uani 1 1 d . . .
H15 H 0.2998 0.1749 0.5364 0.049 Uiso 1 1 calc R . .
C30 C 0.2135(7) 0.2321(3) 0.5073(4) 0.0347(18) Uani 1 1 d . . .
H16 H 0.1521 0.2166 0.5076 0.042 Uiso 1 1 calc R . .
C31 C 0.2188(6) 0.2803(3) 0.4886(3) 0.0330(18) Uani 1 1 d . . .
C32 C 0.1438(6) 0.3152(3) 0.4664(3) 0.0286(16) Uani 1 1 d . . .
C33 C 0.0870(5) 0.2934(3) 0.3361(3) 0.0248(15) Uani 1 1 d . . .
C34 C 0.0192(5) 0.2550(3) 0.3457(3) 0.0242(15) Uani 1 1 d . . .
C35 C 0.0350(7) 0.2064(3) 0.3631(3) 0.0332(18) Uani 1 1 d . . .
H17 H 0.0988 0.1927 0.3688 0.040 Uiso 1 1 calc R . .
C36 C -0.0454(7) 0.1798(3) 0.3716(4) 0.042(2) Uani 1 1 d . . .
H18 H -0.0373 0.1471 0.3838 0.050 Uiso 1 1 calc R . .
C37 C -0.1403(7) 0.2002(3) 0.3624(4) 0.038(2) Uani 1 1 d . . .
H19 H -0.1947 0.1805 0.3677 0.045 Uiso 1 1 calc R . .
C38 C -0.1565(6) 0.2477(3) 0.3461(3) 0.0317(17) Uani 1 1 d . . .
H20 H -0.2204 0.2613 0.3406 0.038 Uiso 1 1 calc R . .
C39 C -0.0740(6) 0.2750(3) 0.3378(3) 0.0248(15) Uani 1 1 d . . .
C40 C -0.0630(5) 0.3260(3) 0.3230(3) 0.0220(14) Uani 1 1 d . . .
C41 C -0.1225(5) 0.4035(3) 0.3055(3) 0.0226(14) Uani 1 1 d . . .
C42 C -0.2031(6) 0.4382(3) 0.2980(3) 0.0264(16) Uani 1 1 d . . .
C43 C -0.3017(6) 0.4327(3) 0.3020(4) 0.0335(18) Uani 1 1 d . . .
H21 H -0.3289 0.4018 0.3073 0.040 Uiso 1 1 calc R . .
C44 C -0.3597(6) 0.4742(3) 0.2980(4) 0.0361(19) Uani 1 1 d . . .
H22 H -0.4280 0.4717 0.2993 0.043 Uiso 1 1 calc R . .
C45 C -0.3174(6) 0.5191(3) 0.2921(4) 0.0348(18) Uani 1 1 d . . .
H23 H -0.3585 0.5468 0.2902 0.042 Uiso 1 1 calc R . .
C46 C -0.2199(6) 0.5260(3) 0.2889(3) 0.0318(17) Uani 1 1 d . . .
H24 H -0.1935 0.5573 0.2844 0.038 Uiso 1 1 calc R . .
C47 C -0.1607(5) 0.4839(2) 0.2926(3) 0.0237(15) Uani 1 1 d . . .
C48 C -0.0566(6) 0.4759(3) 0.2930(3) 0.0246(15) Uani 1 1 d . . .
C49 C 0.0999(5) 0.5039(2) 0.2841(3) 0.0208(14) Uani 1 1 d . . .
C50 C 0.1648(5) 0.5419(3) 0.2721(3) 0.0240(15) Uani 1 1 d . . .
C51 C 0.1497(6) 0.5912(3) 0.2629(3) 0.0299(17) Uani 1 1 d . . .
H25 H 0.0868 0.6054 0.2619 0.036 Uiso 1 1 calc R . .
C52 C 0.2327(6) 0.6191(3) 0.2549(4) 0.0350(19) Uani 1 1 d . . .
H26 H 0.2255 0.6528 0.2474 0.042 Uiso 1 1 calc R . .
C53 C 0.3248(6) 0.5979(3) 0.2578(4) 0.0374(19) Uani 1 1 d . . .
H27 H 0.3788 0.6177 0.2521 0.045 Uiso 1 1 calc R . .
C54 C 0.3406(6) 0.5489(3) 0.2688(4) 0.0321(17) Uani 1 1 d . . .
H28 H 0.4040 0.5349 0.2712 0.039 Uiso 1 1 calc R . .
C55 C 0.2586(5) 0.5211(3) 0.2760(3) 0.0264(15) Uani 1 1 d . . .
C56 C 0.2463(5) 0.4703(3) 0.2893(3) 0.0221(14) Uani 1 1 d . . .
C57 C 0.3082(5) 0.3928(3) 0.3105(3) 0.0234(15) Uani 1 1 d . . .
C58 C 0.3896(6) 0.3592(3) 0.3244(3) 0.0282(16) Uani 1 1 d . . .
C59 C 0.4915(6) 0.3648(3) 0.3285(4) 0.0334(18) Uani 1 1 d . . .
H29 H 0.5185 0.3945 0.3178 0.040 Uiso 1 1 calc R . .
C60 C 0.5523(6) 0.3265(3) 0.3484(4) 0.039(2) Uani 1 1 d . . .
H30 H 0.6214 0.3299 0.3519 0.047 Uiso 1 1 calc R . .
C61 C 0.5107(6) 0.2824(3) 0.3634(4) 0.0355(18) Uani 1 1 d . . .
H31 H 0.5527 0.2566 0.3775 0.043 Uiso 1 1 calc R . .
C62 C 0.4125(6) 0.2761(3) 0.3581(3) 0.0310(17) Uani 1 1 d . . .
H32 H 0.3862 0.2459 0.3676 0.037 Uiso 1 1 calc R . .
C63 C 0.3493(6) 0.3149(3) 0.3384(3) 0.0287(16) Uani 1 1 d . . .
C64 C 0.2462(5) 0.3222(2) 0.3325(3) 0.0199(14) Uani 1 1 d . . .
C65 C 0.2051(5) 0.2733(3) 0.1973(3) 0.0260(15) Uani 1 1 d . . .
C66 C 0.2659(6) 0.2279(3) 0.2013(4) 0.0318(17) Uani 1 1 d . . .
C67 C 0.3009(6) 0.2095(3) 0.1527(4) 0.0320(17) Uani 1 1 d . . .
H33 H 0.2828 0.2246 0.1164 0.038 Uiso 1 1 calc R . .
C68 C 0.3622(6) 0.1692(3) 0.1573(4) 0.041(2) Uani 1 1 d . . .
H34 H 0.3873 0.1578 0.1243 0.049 Uiso 1 1 calc R . .
C69 C 0.3868(6) 0.1460(3) 0.2085(5) 0.043(2) Uani 1 1 d . . .
H35 H 0.4281 0.1183 0.2113 0.051 Uiso 1 1 calc R . .
C70 C 0.3500(6) 0.1636(3) 0.2573(5) 0.045(2) Uani 1 1 d . . .
H36 H 0.3669 0.1478 0.2933 0.054 Uiso 1 1 calc R . .
C71 C 0.2897(6) 0.2035(3) 0.2530(4) 0.0362(19) Uani 1 1 d . . .
H37 H 0.2639 0.2145 0.2860 0.043 Uiso 1 1 calc R . .
C72 C 0.1041(6) 0.2681(3) 0.1996(3) 0.0287(16) Uani 1 1 d . . .
C73 C 0.0548(6) 0.2218(3) 0.2035(3) 0.0282(16) Uani 1 1 d . . .
H38 H 0.0847 0.1908 0.2082 0.034 Uiso 1 1 calc R . .
C74 C -0.0412(6) 0.2317(3) 0.1993(3) 0.0280(16) Uani 1 1 d . . .
H39 H -0.0921 0.2087 0.2001 0.034 Uiso 1 1 calc R . .
C75 C -0.0536(6) 0.2835(3) 0.1931(3) 0.0253(15) Uani 1 1 d . . .
C76 C -0.1443(6) 0.3073(3) 0.1819(3) 0.0267(15) Uani 1 1 d . . .
C77 C -0.2351(6) 0.2765(3) 0.1793(3) 0.0293(16) Uani 1 1 d . . .
C78 C -0.2553(6) 0.2413(3) 0.1365(4) 0.0370(19) Uani 1 1 d . . .
H40 H -0.2108 0.2363 0.1098 0.044 Uiso 1 1 calc R . .
C79 C -0.3410(7) 0.2132(4) 0.1327(4) 0.046(2) Uani 1 1 d . . .
H41 H -0.3551 0.1896 0.1034 0.055 Uiso 1 1 calc R . .
C80 C -0.4036(7) 0.2204(4) 0.1717(5) 0.054(3) Uani 1 1 d . . .
H42 H -0.4614 0.2015 0.1695 0.064 Uiso 1 1 calc R . .
C81 C -0.3839(6) 0.2554(4) 0.2148(4) 0.046(2) Uani 1 1 d . . .
H43 H -0.4275 0.2596 0.2422 0.055 Uiso 1 1 calc R . .
C82 C -0.3018(6) 0.2835(3) 0.2175(4) 0.0328(17) Uani 1 1 d . . .
H44 H -0.2902 0.3082 0.2458 0.039 Uiso 1 1 calc R . .
C83 C -0.1592(5) 0.3577(3) 0.1718(3) 0.0213(14) Uani 1 1 d . . .
C84 C -0.2539(6) 0.3797(4) 0.1569(4) 0.036(2) Uani 1 1 d . . .
H45 H -0.3156 0.3638 0.1537 0.044 Uiso 1 1 calc R . .
C85 C -0.2386(5) 0.4268(3) 0.1483(3) 0.0335(19) Uani 1 1 d . . .
H46 H -0.2879 0.4506 0.1386 0.040 Uiso 1 1 calc R . .
C86 C -0.1329(6) 0.4353(3) 0.1565(3) 0.0266(15) Uani 1 1 d . . .
C87 C -0.0857(6) 0.4788(3) 0.1447(3) 0.0269(15) Uani 1 1 d . . .
C88 C -0.1452(6) 0.5231(3) 0.1310(3) 0.0272(16) Uani 1 1 d . . .
C89 C -0.2106(6) 0.5278(3) 0.0807(4) 0.0331(17) Uani 1 1 d . . .
H47 H -0.2198 0.5014 0.0546 0.040 Uiso 1 1 calc R . .
C90 C -0.2627(6) 0.5701(3) 0.0675(4) 0.0380(19) Uani 1 1 d . . .
H48 H -0.3071 0.5724 0.0327 0.046 Uiso 1 1 calc R . .
C91 C -0.2499(6) 0.6093(3) 0.1054(4) 0.038(2) Uani 1 1 d . . .
H49 H -0.2843 0.6387 0.0961 0.045 Uiso 1 1 calc R . .
C92 C -0.1871(6) 0.6050(3) 0.1563(3) 0.0327(17) Uani 1 1 d . . .
H50 H -0.1806 0.6310 0.1830 0.039 Uiso 1 1 calc R . .
C93 C -0.1324(6) 0.5625(3) 0.1692(4) 0.0333(17) Uani 1 1 d . . .
H51 H -0.0869 0.5604 0.2036 0.040 Uiso 1 1 calc R . .
C94 C 0.0155(5) 0.4825(3) 0.1452(3) 0.0255(15) Uani 1 1 d . . .
C95 C 0.0630(6) 0.5258(3) 0.1255(3) 0.0298(16) Uani 1 1 d . . .
H52 H 0.0319 0.5557 0.1141 0.036 Uiso 1 1 calc R . .
C96 C 0.1579(6) 0.5154(3) 0.1268(3) 0.0291(16) Uani 1 1 d . . .
H53 H 0.2064 0.5366 0.1162 0.035 Uiso 1 1 calc R . .
C97 C 0.1735(6) 0.4670(3) 0.1468(3) 0.0273(16) Uani 1 1 d . . .
C98 C 0.2640(5) 0.4411(3) 0.1502(3) 0.0269(16) Uani 1 1 d . . .
C99 C 0.3476(6) 0.4674(3) 0.1303(3) 0.0301(17) Uani 1 1 d . . .
C100 C 0.3389(7) 0.4843(3) 0.0739(4) 0.039(2) Uani 1 1 d . . .
H54 H 0.2796 0.4794 0.0485 0.047 Uiso 1 1 calc R . .
C101 C 0.4170(7) 0.5084(3) 0.0545(4) 0.041(2) Uani 1 1 d . . .
H55 H 0.4122 0.5190 0.0157 0.050 Uiso 1 1 calc R . .
C102 C 0.5026(7) 0.5167(4) 0.0935(4) 0.046(2) Uani 1 1 d . . .
H56 H 0.5557 0.5338 0.0813 0.055 Uiso 1 1 calc R . .
C103 C 0.5103(6) 0.5006(3) 0.1488(4) 0.044(2) Uani 1 1 d . . .
H57 H 0.5690 0.5062 0.1746 0.052 Uiso 1 1 calc R . .
C104 C 0.4331(6) 0.4760(3) 0.1678(4) 0.0368(19) Uani 1 1 d . . .
H58 H 0.4389 0.4651 0.2065 0.044 Uiso 1 1 calc R . .
C105 C 0.0183(7) 0.8807(3) 0.4584(4) 0.045(2) Uani 1 1 d . . .
H59 H 0.0082 0.8927 0.4179 0.054 Uiso 1 1 calc R . .
C106 C 0.3991(11) 0.6333(5) 0.0093(7) 0.087(4) Uani 1 1 d . . .
H60 H 0.3509 0.6074 0.0151 0.105 Uiso 1 1 calc R . .
N1 N -0.0053(5) 0.3886(2) 0.4412(2) 0.0229(13) Uani 1 1 d . . .
N2 N -0.1082(5) 0.4607(2) 0.4379(3) 0.0274(13) Uani 1 1 d . . .
N3 N 0.0558(4) 0.4832(2) 0.4205(2) 0.0219(12) Uani 1 1 d . . .
N4 N 0.1959(5) 0.5352(2) 0.4131(3) 0.0284(14) Uani 1 1 d . . .
N5 N 0.2476(4) 0.4515(2) 0.4288(2) 0.0230(12) Uani 1 1 d . . .
N6 N 0.3588(5) 0.3833(2) 0.4574(3) 0.0268(14) Uani 1 1 d . . .
N7 N 0.1884(4) 0.3570(2) 0.4511(3) 0.0243(13) Uani 1 1 d . . .
N8 N 0.0484(4) 0.3072(2) 0.4663(2) 0.0242(13) Uani 1 1 d . . .
N9 N 0.0362(4) 0.3361(2) 0.3236(2) 0.0225(12) Uani 1 1 d . . .
N10 N -0.1351(4) 0.3569(2) 0.3152(3) 0.0239(13) Uani 1 1 d . . .
N11 N -0.0347(4) 0.4275(2) 0.3011(3) 0.0236(13) Uani 1 1 d . . .
N12 N 0.0040(4) 0.5112(2) 0.2838(3) 0.0242(13) Uani 1 1 d . . .
N13 N 0.1496(4) 0.4606(2) 0.2936(3) 0.0245(13) Uani 1 1 d . . .
N14 N 0.3206(4) 0.4382(2) 0.2967(3) 0.0238(13) Uani 1 1 d . . .
N15 N 0.2205(4) 0.3689(2) 0.3152(3) 0.0222(12) Uani 1 1 d . . .
N16 N 0.1842(4) 0.2861(2) 0.3408(3) 0.0258(13) Uani 1 1 d . . .
N17 N 0.0366(4) 0.3053(2) 0.1951(2) 0.0230(12) Uani 1 1 d . . .
N18 N -0.0858(4) 0.3911(2) 0.1722(3) 0.0245(13) Uani 1 1 d . . .
N19 N 0.0861(4) 0.4472(2) 0.1597(3) 0.0267(13) Uani 1 1 d . . .
N20 N 0.2075(5) 0.3614(2) 0.1814(3) 0.0263(13) Uani 1 1 d . . .
Tb1 Tb 0.10945(2) 0.410966(12) 0.380839(14) 0.02138(11) Uani 1 1 d . . .
Tb2 Tb 0.07398(3) 0.384981(12) 0.228149(14) 0.02286(11) Uani 1 1 d . . .
C107 C 0.3512(6) 0.3205(3) 0.1760(3) 0.0272(16) Uani 1 1 d . . .
H61 H 0.3976 0.2949 0.1785 0.033 Uiso 1 1 calc R . .
C108 C 0.2770(5) 0.3925(3) 0.1645(3) 0.0256(15) Uani 1 1 d . . .
C109 C 0.2529(6) 0.3162(3) 0.1867(3) 0.0271(16) Uani 1 1 d . . .
C110 C 0.3681(6) 0.3659(3) 0.1619(3) 0.0297(16) Uani 1 1 d . . .
H62 H 0.4274 0.3786 0.1522 0.036 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
Cl1 C105 1.780(9) . ?
Cl2 C105 1.750(10) . ?
Cl3 C105 1.753(11) . ?
Cl4 C106 1.753(15) . ?
Cl5 C106 1.706(14) . ?
Cl6 C106 1.824(16) . ?
C1 N8 1.318(9) . ?
C1 N1 1.372(9) . ?
C1 C2 1.458(10) . ?
C2 C3 1.395(11) . ?
C2 C7 1.416(11) . ?
C3 C4 1.377(11) . ?
C3 H1 0.9500 . ?
C4 C5 1.419(13) . ?
C4 H2 0.9500 . ?
C5 C6 1.394(11) . ?
C5 H3 0.9500 . ?
C6 C7 1.388(11) . ?
C6 H4 0.9500 . ?
C7 C8 1.458(10) . ?
C8 N2 1.325(9) . ?
C8 N1 1.382(9) . ?
C9 N2 1.349(10) . ?
C9 N3 1.357(10) . ?
C9 C10 1.462(10) . ?
C10 C11 1.389(11) . ?
C10 C15 1.414(11) . ?
C11 C12 1.402(11) . ?
C11 H5 0.9500 . ?
C12 C13 1.407(12) . ?
C12 H6 0.9500 . ?
C13 C14 1.373(11) . ?
C13 H7 0.9500 . ?
C14 C15 1.397(10) . ?
C14 H8 0.9500 . ?
C15 C16 1.457(10) . ?
C16 N4 1.306(10) . ?
C16 N3 1.390(9) . ?
C17 N4 1.355(9) . ?
C17 N5 1.365(9) . ?
C17 C18 1.455(10) . ?
C18 C19 1.393(11) . ?
C18 C23 1.424(10) . ?
C19 C20 1.399(12) . ?
C19 H9 0.9500 . ?
C20 C21 1.380(12) . ?
C20 H10 0.9500 . ?
C21 C22 1.394(12) . ?
C21 H11 0.9500 . ?
C22 C23 1.392(10) . ?
C22 H12 0.9500 . ?
C23 C24 1.472(10) . ?
C24 N6 1.330(9) . ?
C24 N5 1.405(9) . ?
C25 N6 1.328(10) . ?
C25 N7 1.381(9) . ?
C25 C26 1.498(10) . ?
C26 C31 1.384(11) . ?
C26 C27 1.384(11) . ?
C27 C28 1.373(12) . ?
C27 H13 0.9500 . ?
C28 C29 1.435(13) . ?
C28 H14 0.9500 . ?
C29 C30 1.389(12) . ?
C29 H15 0.9500 . ?
C30 C31 1.409(11) . ?
C30 H16 0.9500 . ?
C31 C32 1.454(11) . ?
C32 N8 1.335(10) . ?
C32 N7 1.381(9) . ?
C33 N16 1.345(9) . ?
C33 N9 1.383(9) . ?
C33 C34 1.454(10) . ?
C34 C39 1.388(10) . ?
C34 C35 1.411(10) . ?
C35 C36 1.370(12) . ?
C35 H17 0.9500 . ?
C36 C37 1.412(13) . ?
C36 H18 0.9500 . ?
C37 C38 1.377(11) . ?
C37 H19 0.9500 . ?
C38 C39 1.403(10) . ?
C38 H20 0.9500 . ?
C39 C40 1.466(9) . ?
C40 N10 1.304(9) . ?
C40 N9 1.395(9) . ?
C41 N10 1.321(9) . ?
C41 N11 1.399(9) . ?
C41 C42 1.461(10) . ?
C42 C43 1.385(10) . ?
C42 C47 1.406(10) . ?
C43 C44 1.393(11) . ?
C43 H21 0.9500 . ?
C44 C45 1.386(11) . ?
C44 H22 0.9500 . ?
C45 C46 1.372(11) . ?
C45 H23 0.9500 . ?
C46 C47 1.417(10) . ?
C46 H24 0.9500 . ?
C47 C48 1.451(10) . ?
C48 N12 1.323(9) . ?
C48 N11 1.379(9) . ?
C49 N12 1.338(9) . ?
C49 N13 1.380(9) . ?
C49 C50 1.435(10) . ?
C50 C51 1.390(10) . ?
C50 C55 1.408(10) . ?
C51 C52 1.417(11) . ?
C51 H25 0.9500 . ?
C52 C53 1.391(12) . ?
C52 H26 0.9500 . ?
C53 C54 1.391(11) . ?
C53 H27 0.9500 . ?
C54 C55 1.397(10) . ?
C54 H28 0.9500 . ?
C55 C56 1.455(10) . ?
C56 N14 1.347(9) . ?
C56 N13 1.379(9) . ?
C57 N14 1.314(9) . ?
C57 N15 1.397(9) . ?
C57 C58 1.458(11) . ?
C58 C63 1.402(11) . ?
C58 C59 1.403(11) . ?
C59 C60 1.389(12) . ?
C59 H29 0.9500 . ?
C60 C61 1.413(12) . ?
C60 H30 0.9500 . ?
C61 C62 1.354(11) . ?
C61 H31 0.9500 . ?
C62 C63 1.418(11) . ?
C62 H32 0.9500 . ?
C63 C64 1.423(10) . ?
C64 N16 1.346(9) . ?
C64 N15 1.384(8) . ?
C65 C109 1.396(10) . ?
C65 C72 1.409(11) . ?
C65 C66 1.506(10) . ?
C66 C71 1.389(12) . ?
C66 C67 1.399(11) . ?
C67 C68 1.394(11) . ?
C67 H33 0.9500 . ?
C68 C69 1.365(13) . ?
C68 H34 0.9500 . ?
C69 C70 1.407(14) . ?
C69 H35 0.9500 . ?
C70 C71 1.377(11) . ?
C70 H36 0.9500 . ?
C71 H37 0.9500 . ?
C72 N17 1.380(10) . ?
C72 C73 1.460(10) . ?
C73 C74 1.343(11) . ?
C73 H38 0.9500 . ?
C74 C75 1.447(10) . ?
C74 H39 0.9500 . ?
C75 N17 1.378(9) . ?
C75 C76 1.403(11) . ?
C76 C83 1.424(10) . ?
C76 C77 1.508(10) . ?
C77 C82 1.392(11) . ?
C77 C78 1.398(11) . ?
C78 C79 1.406(12) . ?
C78 H40 0.9500 . ?
C79 C80 1.363(14) . ?
C79 H41 0.9500 . ?
C80 C81 1.397(14) . ?
C80 H42 0.9500 . ?
C81 C82 1.368(12) . ?
C81 H43 0.9500 . ?
C82 H44 0.9500 . ?
C83 N18 1.369(9) . ?
C83 C84 1.438(11) . ?
C84 C85 1.340(12) . ?
C84 H45 0.9500 . ?
C85 C86 1.462(11) . ?
C85 H46 0.9500 . ?
C86 N18 1.407(9) . ?
C86 C87 1.415(10) . ?
C87 C94 1.398(10) . ?
C87 C88 1.483(10) . ?
C88 C89 1.386(11) . ?
C88 C93 1.407(11) . ?
C89 C90 1.383(12) . ?
C89 H47 0.9500 . ?
C90 C91 1.399(12) . ?
C90 H48 0.9500 . ?
C91 C92 1.378(12) . ?
C91 H49 0.9500 . ?
C92 C93 1.406(11) . ?
C92 H50 0.9500 . ?
C93 H51 0.9500 . ?
C94 N19 1.385(9) . ?
C94 C95 1.473(10) . ?
C95 C96 1.337(11) . ?
C95 H52 0.9500 . ?
C96 C97 1.426(11) . ?
C96 H53 0.9500 . ?
C97 N19 1.398(9) . ?
C97 C98 1.430(11) . ?
C98 C108 1.391(10) . ?
C98 C99 1.495(10) . ?
C99 C104 1.388(12) . ?
C99 C100 1.394(11) . ?
C100 C101 1.400(11) . ?
C100 H54 0.9500 . ?
C101 C102 1.405(13) . ?
C101 H55 0.9500 . ?
C102 C103 1.365(14) . ?
C102 H56 0.9500 . ?
C103 C104 1.392(12) . ?
C103 H57 0.9500 . ?
C104 H58 0.9500 . ?
C105 H59 1.0000 . ?
C106 H60 1.0000 . ?
N1 Tb1 2.358(6) . ?
N3 Tb1 2.368(6) . ?
N5 Tb1 2.352(6) . ?
N7 Tb1 2.370(6) . ?
N9 Tb1 2.593(6) . ?
N9 Tb2 2.734(6) . ?
N11 Tb1 2.568(6) . ?
N11 Tb2 2.707(6) . ?
N13 Tb1 2.594(6) . ?
N13 Tb2 2.714(6) . ?
N15 Tb1 2.604(6) . ?
N15 Tb2 2.697(6) . ?
N17 Tb2 2.367(6) . ?
N18 Tb2 2.402(6) . ?
N19 Tb2 2.377(6) . ?
N20 C108 1.388(9) . ?
N20 C109 1.395(9) . ?
N20 Tb2 2.371(6) . ?
Tb1 Tb2 3.6252(9) . ?
C107 C110 1.325(11) . ?
C107 C109 1.421(10) . ?
C107 H61 0.9500 . ?
C108 C110 1.466(11) . ?
C110 H62 0.9500 . ?

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
N8 C1 N1 127.8(7) . . ?
N8 C1 C2 122.7(7) . . ?
N1 C1 C2 109.4(6) . . ?
C3 C2 C7 119.0(7) . . ?
C3 C2 C1 134.5(7) . . ?
C7 C2 C1 106.5(7) . . ?
C4 C3 C2 118.4(8) . . ?
C4 C3 H1 120.8 . . ?
C2 C3 H1 120.8 . . ?
C3 C4 C5 122.7(8) . . ?
C3 C4 H2 118.6 . . ?
C5 C4 H2 118.6 . . ?
C6 C5 C4 119.1(8) . . ?
C6 C5 H3 120.4 . . ?
C4 C5 H3 120.4 . . ?
C7 C6 C5 118.0(8) . . ?
C7 C6 H4 121.0 . . ?
C5 C6 H4 121.0 . . ?
C6 C7 C2 122.6(7) . . ?
C6 C7 C8 131.3(7) . . ?
C2 C7 C8 106.0(7) . . ?
N2 C8 N1 128.8(7) . . ?
N2 C8 C7 121.6(7) . . ?
N1 C8 C7 109.5(6) . . ?
N2 C9 N3 128.6(7) . . ?
N2 C9 C10 121.3(7) . . ?
N3 C9 C10 110.1(6) . . ?
C11 C10 C15 121.6(7) . . ?
C11 C10 C9 132.9(7) . . ?
C15 C10 C9 105.5(6) . . ?
C10 C11 C12 117.6(8) . . ?
C10 C11 H5 121.2 . . ?
C12 C11 H5 121.2 . . ?
C11 C12 C13 120.0(7) . . ?
C11 C12 H6 120.0 . . ?
C13 C12 H6 120.0 . . ?
C14 C13 C12 122.7(8) . . ?
C14 C13 H7 118.7 . . ?
C12 C13 H7 118.7 . . ?
C13 C14 C15 117.6(8) . . ?
C13 C14 H8 121.2 . . ?
C15 C14 H8 121.2 . . ?
C14 C15 C10 120.5(7) . . ?
C14 C15 C16 132.5(7) . . ?
C10 C15 C16 107.0(6) . . ?
N4 C16 N3 129.2(7) . . ?
N4 C16 C15 122.3(7) . . ?
N3 C16 C15 108.4(6) . . ?
N4 C17 N5 127.1(7) . . ?
N4 C17 C18 121.7(7) . . ?
N5 C17 C18 111.2(6) . . ?
C19 C18 C23 120.7(7) . . ?
C19 C18 C17 133.4(7) . . ?
C23 C18 C17 105.8(6) . . ?
C18 C19 C20 117.3(8) . . ?
C18 C19 H9 121.3 . . ?
C20 C19 H9 121.3 . . ?
C21 C20 C19 121.4(8) . . ?
C21 C20 H10 119.3 . . ?
C19 C20 H10 119.3 . . ?
C20 C21 C22 122.6(8) . . ?
C20 C21 H11 118.7 . . ?
C22 C21 H11 118.7 . . ?
C23 C22 C21 116.6(8) . . ?
C23 C22 H12 121.7 . . ?
C21 C22 H12 121.7 . . ?
C22 C23 C18 121.4(7) . . ?
C22 C23 C24 132.2(7) . . ?
C18 C23 C24 106.4(6) . . ?
N6 C24 N5 128.2(7) . . ?
N6 C24 C23 123.0(6) . . ?
N5 C24 C23 108.7(6) . . ?
N6 C25 N7 129.0(7) . . ?
N6 C25 C26 123.2(7) . . ?
N7 C25 C26 107.8(6) . . ?
C31 C26 C27 123.3(8) . . ?
C31 C26 C25 106.4(6) . . ?
C27 C26 C25 130.3(8) . . ?
C28 C27 C26 117.0(9) . . ?
C28 C27 H13 121.5 . . ?
C26 C27 H13 121.5 . . ?
C27 C28 C29 121.4(8) . . ?
C27 C28 H14 119.3 . . ?
C29 C28 H14 119.3 . . ?
C30 C29 C28 120.1(8) . . ?
C30 C29 H15 119.9 . . ?
C28 C29 H15 119.9 . . ?
C29 C30 C31 117.9(8) . . ?
C29 C30 H16 121.0 . . ?
C31 C30 H16 121.0 . . ?
C26 C31 C30 120.0(8) . . ?
C26 C31 C32 107.6(7) . . ?
C30 C31 C32 132.3(8) . . ?
N8 C32 N7 128.0(7) . . ?
N8 C32 C31 122.7(7) . . ?
N7 C32 C31 109.1(7) . . ?
N16 C33 N9 127.8(7) . . ?
N16 C33 C34 122.3(6) . . ?
N9 C33 C34 109.8(6) . . ?
C39 C34 C35 121.3(7) . . ?
C39 C34 C33 107.0(6) . . ?
C35 C34 C33 131.6(7) . . ?
C36 C35 C34 117.3(8) . . ?
C36 C35 H17 121.4 . . ?
C34 C35 H17 121.4 . . ?
C35 C36 C37 121.1(8) . . ?
C35 C36 H18 119.5 . . ?
C37 C36 H18 119.5 . . ?
C38 C37 C36 122.2(8) . . ?
C38 C37 H19 118.9 . . ?
C36 C37 H19 118.9 . . ?
C37 C38 C39 116.7(8) . . ?
C37 C38 H20 121.7 . . ?
C39 C38 H20 121.7 . . ?
C34 C39 C38 121.5(7) . . ?
C34 C39 C40 106.8(6) . . ?
C38 C39 C40 131.6(7) . . ?
N10 C40 N9 126.7(6) . . ?
N10 C40 C39 124.1(6) . . ?
N9 C40 C39 109.0(6) . . ?
N10 C41 N11 127.7(7) . . ?
N10 C41 C42 122.9(7) . . ?
N11 C41 C42 109.3(6) . . ?
C43 C42 C47 122.0(7) . . ?
C43 C42 C41 131.2(7) . . ?
C47 C42 C41 106.3(6) . . ?
C42 C43 C44 117.8(8) . . ?
C42 C43 H21 121.1 . . ?
C44 C43 H21 121.1 . . ?
C45 C44 C43 119.8(8) . . ?
C45 C44 H22 120.1 . . ?
C43 C44 H22 120.1 . . ?
C46 C45 C44 124.0(8) . . ?
C46 C45 H23 118.0 . . ?
C44 C45 H23 118.0 . . ?
C45 C46 C47 116.4(7) . . ?
C45 C46 H24 121.8 . . ?
C47 C46 H24 121.8 . . ?
C42 C47 C46 119.9(7) . . ?
C42 C47 C48 106.8(6) . . ?
C46 C47 C48 133.3(7) . . ?
N12 C48 N11 127.3(7) . . ?
N12 C48 C47 122.4(7) . . ?
N11 C48 C47 110.2(6) . . ?
N12 C49 N13 126.8(6) . . ?
N12 C49 C50 122.3(6) . . ?
N13 C49 C50 110.9(6) . . ?
C51 C50 C55 121.7(7) . . ?
C51 C50 C49 131.7(7) . . ?
C55 C50 C49 106.4(6) . . ?
C50 C51 C52 116.6(7) . . ?
C50 C51 H25 121.7 . . ?
C52 C51 H25 121.7 . . ?
C53 C52 C51 121.0(7) . . ?
C53 C52 H26 119.5 . . ?
C51 C52 H26 119.5 . . ?
C52 C53 C54 122.5(8) . . ?
C52 C53 H27 118.8 . . ?
C54 C53 H27 118.8 . . ?
C53 C54 C55 116.7(7) . . ?
C53 C54 H28 121.7 . . ?
C55 C54 H28 121.7 . . ?
C54 C55 C50 121.5(7) . . ?
C54 C55 C56 132.7(7) . . ?
C50 C55 C56 105.8(6) . . ?
N14 C56 N13 126.1(6) . . ?
N14 C56 C55 123.5(6) . . ?
N13 C56 C55 110.4(6) . . ?
N14 C57 N15 128.1(7) . . ?
N14 C57 C58 122.7(7) . . ?
N15 C57 C58 109.2(6) . . ?
C63 C58 C59 120.5(7) . . ?
C63 C58 C57 106.8(6) . . ?
C59 C58 C57 132.6(7) . . ?
C60 C59 C58 119.2(8) . . ?
C60 C59 H29 120.4 . . ?
C58 C59 H29 120.4 . . ?
C59 C60 C61 119.6(8) . . ?
C59 C60 H30 120.2 . . ?
C61 C60 H30 120.2 . . ?
C62 C61 C60 121.8(8) . . ?
C62 C61 H31 119.1 . . ?
C60 C61 H31 119.1 . . ?
C61 C62 C63 119.4(8) . . ?
C61 C62 H32 120.3 . . ?
C63 C62 H32 120.3 . . ?
C58 C63 C62 119.4(7) . . ?
C58 C63 C64 106.2(6) . . ?
C62 C63 C64 134.2(7) . . ?
N16 C64 N15 126.2(6) . . ?
N16 C64 C63 122.0(6) . . ?
N15 C64 C63 111.7(6) . . ?
C109 C65 C72 126.1(7) . . ?
C109 C65 C66 116.4(7) . . ?
C72 C65 C66 117.2(7) . . ?
C71 C66 C67 118.3(8) . . ?
C71 C66 C65 121.2(8) . . ?
C67 C66 C65 120.5(7) . . ?
C68 C67 C66 120.3(8) . . ?
C68 C67 H33 119.9 . . ?
C66 C67 H33 119.9 . . ?
C69 C68 C67 121.0(9) . . ?
C69 C68 H34 119.5 . . ?
C67 C68 H34 119.5 . . ?
C68 C69 C70 119.0(8) . . ?
C68 C69 H35 120.5 . . ?
C70 C69 H35 120.5 . . ?
C71 C70 C69 120.2(9) . . ?
C71 C70 H36 119.9 . . ?
C69 C70 H36 119.9 . . ?
C70 C71 C66 121.1(9) . . ?
C70 C71 H37 119.5 . . ?
C66 C71 H37 119.5 . . ?
N17 C72 C65 125.6(7) . . ?
N17 C72 C73 110.0(7) . . ?
C65 C72 C73 124.4(7) . . ?
C74 C73 C72 106.2(7) . . ?
C74 C73 H38 126.9 . . ?
C72 C73 H38 126.9 . . ?
C73 C74 C75 108.2(7) . . ?
C73 C74 H39 125.9 . . ?
C75 C74 H39 125.9 . . ?
N17 C75 C76 125.4(7) . . ?
N17 C75 C74 109.6(7) . . ?
C76 C75 C74 124.8(7) . . ?
C75 C76 C83 126.3(7) . . ?
C75 C76 C77 117.2(7) . . ?
C83 C76 C77 116.5(7) . . ?
C82 C77 C78 118.7(7) . . ?
C82 C77 C76 121.2(7) . . ?
C78 C77 C76 120.0(7) . . ?
C77 C78 C79 120.5(8) . . ?
C77 C78 H40 119.8 . . ?
C79 C78 H40 119.8 . . ?
C80 C79 C78 119.1(9) . . ?
C80 C79 H41 120.4 . . ?
C78 C79 H41 120.4 . . ?
C79 C80 C81 120.9(9) . . ?
C79 C80 H42 119.5 . . ?
C81 C80 H42 119.5 . . ?
C82 C81 C80 119.9(9) . . ?
C82 C81 H43 120.1 . . ?
C80 C81 H43 120.1 . . ?
C81 C82 C77 120.8(8) . . ?
C81 C82 H44 119.6 . . ?
C77 C82 H44 119.6 . . ?
N18 C83 C76 124.8(7) . . ?
N18 C83 C84 111.3(7) . . ?
C76 C83 C84 123.9(7) . . ?
C85 C84 C83 106.8(7) . . ?
C85 C84 H45 126.6 . . ?
C83 C84 H45 126.6 . . ?
C84 C85 C86 108.1(7) . . ?
C84 C85 H46 125.9 . . ?
C86 C85 H46 125.9 . . ?
N18 C86 C87 125.5(7) . . ?
N18 C86 C85 108.1(7) . . ?
C87 C86 C85 126.1(7) . . ?
C94 C87 C86 123.2(7) . . ?
C94 C87 C88 117.6(7) . . ?
C86 C87 C88 119.1(7) . . ?
C89 C88 C93 118.5(7) . . ?
C89 C88 C87 122.3(7) . . ?
C93 C88 C87 119.1(7) . . ?
C90 C89 C88 121.6(8) . . ?
C90 C89 H47 119.2 . . ?
C88 C89 H47 119.2 . . ?
C89 C90 C91 119.9(8) . . ?
C89 C90 H48 120.1 . . ?
C91 C90 H48 120.1 . . ?
C92 C91 C90 119.5(8) . . ?
C92 C91 H49 120.3 . . ?
C90 C91 H49 120.3 . . ?
C91 C92 C93 120.7(8) . . ?
C91 C92 H50 119.7 . . ?
C93 C92 H50 119.7 . . ?
C92 C93 C88 119.7(7) . . ?
C92 C93 H51 120.1 . . ?
C88 C93 H51 120.1 . . ?
N19 C94 C87 128.1(7) . . ?
N19 C94 C95 108.7(6) . . ?
C87 C94 C95 123.1(7) . . ?
C96 C95 C94 107.3(7) . . ?
C96 C95 H52 126.4 . . ?
C94 C95 H52 126.4 . . ?
C95 C96 C97 108.1(7) . . ?
C95 C96 H53 126.0 . . ?
C97 C96 H53 126.0 . . ?
N19 C97 C96 110.2(7) . . ?
N19 C97 C98 124.5(7) . . ?
C96 C97 C98 125.2(7) . . ?
C108 C98 C97 125.2(7) . . ?
C108 C98 C99 117.8(7) . . ?
C97 C98 C99 116.6(7) . . ?
C104 C99 C100 119.7(8) . . ?
C104 C99 C98 120.4(7) . . ?
C100 C99 C98 119.9(8) . . ?
C99 C100 C101 120.4(9) . . ?
C99 C100 H54 119.8 . . ?
C101 C100 H54 119.8 . . ?
C100 C101 C102 118.6(9) . . ?
C100 C101 H55 120.7 . . ?
C102 C101 H55 120.7 . . ?
C103 C102 C101 120.7(8) . . ?
C103 C102 H56 119.6 . . ?
C101 C102 H56 119.6 . . ?
C102 C103 C104 120.6(8) . . ?
C102 C103 H57 119.7 . . ?
C104 C103 H57 119.7 . . ?
C99 C104 C103 119.9(8) . . ?
C99 C104 H58 120.0 . . ?
C103 C104 H58 120.0 . . ?
Cl2 C105 Cl3 110.8(5) . . ?
Cl2 C105 Cl1 109.2(5) . . ?
Cl3 C105 Cl1 110.1(5) . . ?
Cl2 C105 H59 108.9 . . ?
Cl3 C105 H59 108.9 . . ?
Cl1 C105 H59 108.9 . . ?
Cl5 C106 Cl4 112.2(9) . . ?
Cl5 C106 Cl6 111.4(7) . . ?
Cl4 C106 Cl6 106.9(8) . . ?
Cl5 C106 H60 108.8 . . ?
Cl4 C106 H60 108.8 . . ?
Cl6 C106 H60 108.8 . . ?
C1 N1 C8 108.3(6) . . ?
C1 N1 Tb1 122.7(5) . . ?
C8 N1 Tb1 124.0(4) . . ?
C8 N2 C9 122.2(7) . . ?
C9 N3 C16 108.7(6) . . ?
C9 N3 Tb1 125.0(5) . . ?
C16 N3 Tb1 121.5(5) . . ?
C16 N4 C17 122.0(7) . . ?
C17 N5 C24 107.7(6) . . ?
C17 N5 Tb1 122.0(5) . . ?
C24 N5 Tb1 121.8(4) . . ?
C25 N6 C24 122.3(6) . . ?
C32 N7 C25 109.0(6) . . ?
C32 N7 Tb1 122.1(5) . . ?
C25 N7 Tb1 124.2(5) . . ?
C1 N8 C32 123.0(7) . . ?
C33 N9 C40 107.3(6) . . ?
C33 N9 Tb1 115.0(4) . . ?
C40 N9 Tb1 118.2(4) . . ?
C33 N9 Tb2 116.5(4) . . ?
C40 N9 Tb2 113.3(4) . . ?
Tb1 N9 Tb2 85.73(17) . . ?
C40 N10 C41 123.1(6) . . ?
C48 N11 C41 107.3(6) . . ?
C48 N11 Tb1 113.9(4) . . ?
C41 N11 Tb1 116.6(4) . . ?
C48 N11 Tb2 117.7(4) . . ?
C41 N11 Tb2 114.0(4) . . ?
Tb1 N11 Tb2 86.77(18) . . ?
C48 N12 C49 122.5(6) . . ?
C56 N13 C49 106.5(6) . . ?
C56 N13 Tb1 118.8(4) . . ?
C49 N13 Tb1 115.3(4) . . ?
C56 N13 Tb2 113.8(4) . . ?
C49 N13 Tb2 115.7(4) . . ?
Tb1 N13 Tb2 86.11(18) . . ?
C57 N14 C56 122.4(6) . . ?
C64 N15 C57 106.0(6) . . ?
C64 N15 Tb1 113.0(4) . . ?
C57 N15 Tb1 115.3(4) . . ?
C64 N15 Tb2 120.6(4) . . ?
C57 N15 Tb2 115.1(4) . . ?
Tb1 N15 Tb2 86.29(17) . . ?
C33 N16 C64 121.8(6) . . ?
C75 N17 C72 106.0(6) . . ?
C75 N17 Tb2 124.7(5) . . ?
C72 N17 Tb2 123.7(5) . . ?
C83 N18 C86 105.6(6) . . ?
C83 N18 Tb2 125.1(5) . . ?
C86 N18 Tb2 123.9(5) . . ?
C94 N19 C97 105.6(6) . . ?
C94 N19 Tb2 124.0(5) . . ?
C97 N19 Tb2 125.3(5) . . ?
C108 N20 C109 105.1(6) . . ?
C108 N20 Tb2 125.3(5) . . ?
C109 N20 Tb2 125.1(5) . . ?
N5 Tb1 N1 113.9(2) . . ?
N5 Tb1 N3 71.8(2) . . ?
N1 Tb1 N3 73.0(2) . . ?
N5 Tb1 N7 73.0(2) . . ?
N1 Tb1 N7 72.3(2) . . ?
N3 Tb1 N7 113.2(2) . . ?
N5 Tb1 N11 138.83(19) . . ?
N1 Tb1 N11 88.2(2) . . ?
N3 Tb1 N11 83.34(19) . . ?
N7 Tb1 N11 148.2(2) . . ?
N5 Tb1 N9 148.9(2) . . ?
N1 Tb1 N9 81.85(19) . . ?
N3 Tb1 N9 139.20(19) . . ?
N7 Tb1 N9 87.98(19) . . ?
N11 Tb1 N9 63.95(18) . . ?
N5 Tb1 N13 82.8(2) . . ?
N1 Tb1 N13 148.7(2) . . ?
N3 Tb1 N13 88.89(19) . . ?
N7 Tb1 N13 139.0(2) . . ?
N11 Tb1 N13 63.94(19) . . ?
N9 Tb1 N13 97.10(18) . . ?
N5 Tb1 N15 89.5(2) . . ?
N1 Tb1 N15 138.17(19) . . ?
N3 Tb1 N15 148.8(2) . . ?
N7 Tb1 N15 83.20(19) . . ?
N11 Tb1 N15 96.14(19) . . ?
N9 Tb1 N15 63.51(18) . . ?
N13 Tb1 N15 63.60(18) . . ?
N5 Tb1 Tb2 123.50(15) . . ?
N1 Tb1 Tb2 122.61(14) . . ?
N3 Tb1 Tb2 123.55(14) . . ?
N7 Tb1 Tb2 123.22(15) . . ?
N11 Tb1 Tb2 48.21(14) . . ?
N9 Tb1 Tb2 48.78(13) . . ?
N13 Tb1 Tb2 48.33(13) . . ?
N15 Tb1 Tb2 47.93(12) . . ?
N17 Tb2 N20 74.8(2) . . ?
N17 Tb2 N19 118.9(2) . . ?
N20 Tb2 N19 75.4(2) . . ?
N17 Tb2 N18 75.4(2) . . ?
N20 Tb2 N18 118.6(2) . . ?
N19 Tb2 N18 74.2(2) . . ?
N17 Tb2 N15 101.47(19) . . ?
N20 Tb2 N15 76.1(2) . . ?
N19 Tb2 N15 121.0(2) . . ?
N18 Tb2 N15 162.5(2) . . ?
N17 Tb2 N11 119.86(19) . . ?
N20 Tb2 N11 162.5(2) . . ?
N19 Tb2 N11 102.5(2) . . ?
N18 Tb2 N11 76.5(2) . . ?
N15 Tb2 N11 90.80(18) . . ?
N17 Tb2 N13 161.89(19) . . ?
N20 Tb2 N13 102.4(2) . . ?
N19 Tb2 N13 76.6(2) . . ?
N18 Tb2 N13 120.17(19) . . ?
N15 Tb2 N13 60.83(18) . . ?
N11 Tb2 N13 60.56(18) . . ?
N17 Tb2 N9 75.60(18) . . ?
N20 Tb2 N9 119.95(19) . . ?
N19 Tb2 N9 162.50(19) . . ?
N18 Tb2 N9 102.4(2) . . ?
N15 Tb2 N9 60.46(18) . . ?
N11 Tb2 N9 60.29(18) . . ?
N13 Tb2 N9 91.05(18) . . ?
N17 Tb2 Tb1 120.07(14) . . ?
N20 Tb2 Tb1 120.82(15) . . ?
N19 Tb2 Tb1 121.00(15) . . ?
N18 Tb2 Tb1 120.58(15) . . ?
N15 Tb2 Tb1 45.78(13) . . ?
N11 Tb2 Tb1 45.02(13) . . ?
N13 Tb2 Tb1 45.56(13) . . ?
N9 Tb2 Tb1 45.49(12) . . ?
C110 C107 C109 109.3(7) . . ?
C110 C107 H61 125.3 . . ?
C109 C107 H61 125.3 . . ?
N20 C108 C98 126.7(7) . . ?
N20 C108 C110 109.5(6) . . ?
C98 C108 C110 123.8(7) . . ?
N20 C109 C65 123.9(7) . . ?
N20 C109 C107 109.7(6) . . ?
C65 C109 C107 126.3(7) . . ?
C107 C110 C108 106.3(7) . . ?
C107 C110 H62 126.8 . . ?
C108 C110 H62 126.8 . . ?

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
N8 C1 C2 C3 -7.1(13) . . . . ?
N1 C1 C2 C3 176.0(8) . . . . ?
N8 C1 C2 C7 172.2(7) . . . . ?
N1 C1 C2 C7 -4.7(8) . . . . ?
C7 C2 C3 C4 -1.8(12) . . . . ?
C1 C2 C3 C4 177.4(8) . . . . ?
C2 C3 C4 C5 -0.2(13) . . . . ?
C3 C4 C5 C6 -0.1(13) . . . . ?
C4 C5 C6 C7 2.4(12) . . . . ?
C5 C6 C7 C2 -4.5(12) . . . . ?
C5 C6 C7 C8 179.0(8) . . . . ?
C3 C2 C7 C6 4.3(12) . . . . ?
C1 C2 C7 C6 -175.2(7) . . . . ?
C3 C2 C7 C8 -178.4(7) . . . . ?
C1 C2 C7 C8 2.1(8) . . . . ?
C6 C7 C8 N2 -0.3(12) . . . . ?
C2 C7 C8 N2 -177.2(7) . . . . ?
C6 C7 C8 N1 178.0(8) . . . . ?
C2 C7 C8 N1 1.1(8) . . . . ?
N2 C9 C10 C11 -0.9(12) . . . . ?
N3 C9 C10 C11 176.8(7) . . . . ?
N2 C9 C10 C15 179.7(6) . . . . ?
N3 C9 C10 C15 -2.6(8) . . . . ?
C15 C10 C11 C12 2.0(11) . . . . ?
C9 C10 C11 C12 -177.3(7) . . . . ?
C10 C11 C12 C13 -1.8(11) . . . . ?
C11 C12 C13 C14 1.4(12) . . . . ?
C12 C13 C14 C15 -1.0(12) . . . . ?
C13 C14 C15 C10 1.2(11) . . . . ?
C13 C14 C15 C16 179.2(8) . . . . ?
C11 C10 C15 C14 -1.7(11) . . . . ?
C9 C10 C15 C14 177.7(6) . . . . ?
C11 C10 C15 C16 179.8(6) . . . . ?
C9 C10 C15 C16 -0.7(7) . . . . ?
C14 C15 C16 N4 7.8(12) . . . . ?
C10 C15 C16 N4 -174.0(7) . . . . ?
C14 C15 C16 N3 -174.5(7) . . . . ?
C10 C15 C16 N3 3.7(8) . . . . ?
N4 C17 C18 C19 -8.3(13) . . . . ?
N5 C17 C18 C19 174.8(8) . . . . ?
N4 C17 C18 C23 176.0(6) . . . . ?
N5 C17 C18 C23 -0.8(8) . . . . ?
C23 C18 C19 C20 -1.6(11) . . . . ?
C17 C18 C19 C20 -176.8(8) . . . . ?
C18 C19 C20 C21 1.6(12) . . . . ?
C19 C20 C21 C22 -0.8(13) . . . . ?
C20 C21 C22 C23 0.1(13) . . . . ?
C21 C22 C23 C18 -0.1(11) . . . . ?
C21 C22 C23 C24 179.3(8) . . . . ?
C19 C18 C23 C22 0.9(11) . . . . ?
C17 C18 C23 C22 177.3(7) . . . . ?
C19 C18 C23 C24 -178.6(7) . . . . ?
C17 C18 C23 C24 -2.3(8) . . . . ?
C22 C23 C24 N6 7.1(13) . . . . ?
C18 C23 C24 N6 -173.4(7) . . . . ?
C22 C23 C24 N5 -174.9(8) . . . . ?
C18 C23 C24 N5 4.6(8) . . . . ?
N6 C25 C26 C31 179.7(7) . . . . ?
N7 C25 C26 C31 0.4(8) . . . . ?
N6 C25 C26 C27 -1.1(12) . . . . ?
N7 C25 C26 C27 179.6(8) . . . . ?
C31 C26 C27 C28 0.2(13) . . . . ?
C25 C26 C27 C28 -178.9(8) . . . . ?
C26 C27 C28 C29 3.3(14) . . . . ?
C27 C28 C29 C30 -5.0(14) . . . . ?
C28 C29 C30 C31 3.1(13) . . . . ?
C27 C26 C31 C30 -1.9(12) . . . . ?
C25 C26 C31 C30 177.4(7) . . . . ?
C27 C26 C31 C32 179.3(7) . . . . ?
C25 C26 C31 C32 -1.5(8) . . . . ?
C29 C30 C31 C26 0.2(12) . . . . ?
C29 C30 C31 C32 178.7(8) . . . . ?
C26 C31 C32 N8 -173.2(7) . . . . ?
C30 C31 C32 N8 8.2(13) . . . . ?
C26 C31 C32 N7 2.1(8) . . . . ?
C30 C31 C32 N7 -176.5(8) . . . . ?
N16 C33 C34 C39 179.6(7) . . . . ?
N9 C33 C34 C39 1.0(8) . . . . ?
N16 C33 C34 C35 3.3(12) . . . . ?
N9 C33 C34 C35 -175.4(7) . . . . ?
C39 C34 C35 C36 0.4(11) . . . . ?
C33 C34 C35 C36 176.3(8) . . . . ?
C34 C35 C36 C37 0.8(12) . . . . ?
C35 C36 C37 C38 -1.6(14) . . . . ?
C36 C37 C38 C39 1.1(12) . . . . ?
C35 C34 C39 C38 -0.8(11) . . . . ?
C33 C34 C39 C38 -177.6(7) . . . . ?
C35 C34 C39 C40 177.1(6) . . . . ?
C33 C34 C39 C40 0.3(8) . . . . ?
C37 C38 C39 C34 0.1(11) . . . . ?
C37 C38 C39 C40 -177.3(8) . . . . ?
C34 C39 C40 N10 -176.6(7) . . . . ?
C38 C39 C40 N10 1.1(13) . . . . ?
C34 C39 C40 N9 -1.4(8) . . . . ?
C38 C39 C40 N9 176.2(7) . . . . ?
N10 C41 C42 C43 4.1(12) . . . . ?
N11 C41 C42 C43 -175.6(7) . . . . ?
N10 C41 C42 C47 176.2(7) . . . . ?
N11 C41 C42 C47 -3.5(8) . . . . ?
C47 C42 C43 C44 2.7(11) . . . . ?
C41 C42 C43 C44 173.8(8) . . . . ?
C42 C43 C44 C45 -2.1(12) . . . . ?
C43 C44 C45 C46 1.2(14) . . . . ?
C44 C45 C46 C47 -0.8(13) . . . . ?
C43 C42 C47 C46 -2.4(11) . . . . ?
C41 C42 C47 C46 -175.4(7) . . . . ?
C43 C42 C47 C48 176.7(7) . . . . ?
C41 C42 C47 C48 3.7(8) . . . . ?
C45 C46 C47 C42 1.3(11) . . . . ?
C45 C46 C47 C48 -177.5(8) . . . . ?
C42 C47 C48 N12 174.2(6) . . . . ?
C46 C47 C48 N12 -6.9(12) . . . . ?
C42 C47 C48 N11 -2.7(8) . . . . ?
C46 C47 C48 N11 176.2(8) . . . . ?
N12 C49 C50 C51 5.6(12) . . . . ?
N13 C49 C50 C51 -176.3(7) . . . . ?
N12 C49 C50 C55 -179.7(6) . . . . ?
N13 C49 C50 C55 -1.6(8) . . . . ?
C55 C50 C51 C52 2.8(11) . . . . ?
C49 C50 C51 C52 176.9(7) . . . . ?
C50 C51 C52 C53 -1.6(12) . . . . ?
C51 C52 C53 C54 -0.2(14) . . . . ?
C52 C53 C54 C55 0.9(13) . . . . ?
C53 C54 C55 C50 0.3(12) . . . . ?
C53 C54 C55 C56 -178.0(8) . . . . ?
C51 C50 C55 C54 -2.2(12) . . . . ?
C49 C50 C55 C54 -177.6(7) . . . . ?
C51 C50 C55 C56 176.5(7) . . . . ?
C49 C50 C55 C56 1.1(8) . . . . ?
C54 C55 C56 N14 -1.2(13) . . . . ?
C50 C55 C56 N14 -179.7(7) . . . . ?
C54 C55 C56 N13 178.2(8) . . . . ?
C50 C55 C56 N13 -0.3(8) . . . . ?
N14 C57 C58 C63 178.4(7) . . . . ?
N15 C57 C58 C63 -0.9(8) . . . . ?
N14 C57 C58 C59 2.1(13) . . . . ?
N15 C57 C58 C59 -177.1(8) . . . . ?
C63 C58 C59 C60 -2.1(12) . . . . ?
C57 C58 C59 C60 173.7(8) . . . . ?
C58 C59 C60 C61 0.9(13) . . . . ?
C59 C60 C61 C62 1.0(13) . . . . ?
C60 C61 C62 C63 -1.5(13) . . . . ?
C59 C58 C63 C62 1.6(12) . . . . ?
C57 C58 C63 C62 -175.2(7) . . . . ?
C59 C58 C63 C64 177.1(7) . . . . ?
C57 C58 C63 C64 0.3(8) . . . . ?
C61 C62 C63 C58 0.3(12) . . . . ?
C61 C62 C63 C64 -173.8(8) . . . . ?
C58 C63 C64 N16 177.6(6) . . . . ?
C62 C63 C64 N16 -7.9(13) . . . . ?
C58 C63 C64 N15 0.3(8) . . . . ?
C62 C63 C64 N15 174.9(8) . . . . ?
C109 C65 C66 C71 111.6(9) . . . . ?
C72 C65 C66 C71 -73.9(10) . . . . ?
C109 C65 C66 C67 -67.7(10) . . . . ?
C72 C65 C66 C67 106.9(9) . . . . ?
C71 C66 C67 C68 -3.3(12) . . . . ?
C65 C66 C67 C68 176.0(7) . . . . ?
C66 C67 C68 C69 2.1(12) . . . . ?
C67 C68 C69 C70 -0.6(12) . . . . ?
C68 C69 C70 C71 0.4(13) . . . . ?
C69 C70 C71 C66 -1.7(13) . . . . ?
C67 C66 C71 C70 3.1(12) . . . . ?
C65 C66 C71 C70 -176.1(8) . . . . ?
C109 C65 C72 N17 -4.3(12) . . . . ?
C66 C65 C72 N17 -178.2(7) . . . . ?
C109 C65 C72 C73 171.9(7) . . . . ?
C66 C65 C72 C73 -2.1(11) . . . . ?
N17 C72 C73 C74 2.3(8) . . . . ?
C65 C72 C73 C74 -174.4(7) . . . . ?
C72 C73 C74 C75 -0.5(8) . . . . ?
C73 C74 C75 N17 -1.4(8) . . . . ?
C73 C74 C75 C76 173.5(7) . . . . ?
N17 C75 C76 C83 -1.3(12) . . . . ?
C74 C75 C76 C83 -175.4(7) . . . . ?
N17 C75 C76 C77 177.5(6) . . . . ?
C74 C75 C76 C77 3.4(11) . . . . ?
C75 C76 C77 C82 118.5(8) . . . . ?
C83 C76 C77 C82 -62.5(10) . . . . ?
C75 C76 C77 C78 -63.8(10) . . . . ?
C83 C76 C77 C78 115.1(8) . . . . ?
C82 C77 C78 C79 -0.7(12) . . . . ?
C76 C77 C78 C79 -178.4(8) . . . . ?
C77 C78 C79 C80 -0.7(14) . . . . ?
C78 C79 C80 C81 0.4(16) . . . . ?
C79 C80 C81 C82 1.3(16) . . . . ?
C80 C81 C82 C77 -2.7(14) . . . . ?
C78 C77 C82 C81 2.4(12) . . . . ?
C76 C77 C82 C81 -179.9(8) . . . . ?
C75 C76 C83 N18 -0.9(12) . . . . ?
C77 C76 C83 N18 -179.7(6) . . . . ?
C75 C76 C83 C84 175.8(7) . . . . ?
C77 C76 C83 C84 -3.0(10) . . . . ?
N18 C83 C84 C85 -0.3(9) . . . . ?
C76 C83 C84 C85 -177.3(7) . . . . ?
C83 C84 C85 C86 1.3(9) . . . . ?
C84 C85 C86 N18 -1.9(9) . . . . ?
C84 C85 C86 C87 171.8(8) . . . . ?
N18 C86 C87 C94 2.5(12) . . . . ?
C85 C86 C87 C94 -170.2(7) . . . . ?
N18 C86 C87 C88 -177.4(7) . . . . ?
C85 C86 C87 C88 9.9(12) . . . . ?
C94 C87 C88 C89 111.8(9) . . . . ?
C86 C87 C88 C89 -68.3(10) . . . . ?
C94 C87 C88 C93 -65.6(10) . . . . ?
C86 C87 C88 C93 114.4(8) . . . . ?
C93 C88 C89 C90 0.0(12) . . . . ?
C87 C88 C89 C90 -177.3(8) . . . . ?
C88 C89 C90 C91 0.0(13) . . . . ?
C89 C90 C91 C92 -1.5(13) . . . . ?
C90 C91 C92 C93 3.0(12) . . . . ?
C91 C92 C93 C88 -3.0(12) . . . . ?
C89 C88 C93 C92 1.4(12) . . . . ?
C87 C88 C93 C92 178.9(7) . . . . ?
C86 C87 C94 N19 -3.7(12) . . . . ?
C88 C87 C94 N19 176.2(7) . . . . ?
C86 C87 C94 C95 171.6(7) . . . . ?
C88 C87 C94 C95 -8.5(11) . . . . ?
N19 C94 C95 C96 1.9(8) . . . . ?
C87 C94 C95 C96 -174.3(7) . . . . ?
C94 C95 C96 C97 -0.2(9) . . . . ?
C95 C96 C97 N19 -1.5(9) . . . . ?
C95 C96 C97 C98 175.1(7) . . . . ?
N19 C97 C98 C108 2.7(12) . . . . ?
C96 C97 C98 C108 -173.5(7) . . . . ?
N19 C97 C98 C99 175.3(7) . . . . ?
C96 C97 C98 C99 -0.9(11) . . . . ?
C108 C98 C99 C104 -67.6(10) . . . . ?
C97 C98 C99 C104 119.3(8) . . . . ?
C108 C98 C99 C100 114.0(9) . . . . ?
C97 C98 C99 C100 -59.2(10) . . . . ?
C104 C99 C100 C101 2.2(12) . . . . ?
C98 C99 C100 C101 -179.3(7) . . . . ?
C99 C100 C101 C102 -2.3(13) . . . . ?
C100 C101 C102 C103 1.5(14) . . . . ?
C101 C102 C103 C104 -0.7(15) . . . . ?
C100 C99 C104 C103 -1.3(12) . . . . ?
C98 C99 C104 C103 -179.8(8) . . . . ?
C102 C103 C104 C99 0.5(14) . . . . ?
N8 C1 N1 C8 -171.3(7) . . . . ?
C2 C1 N1 C8 5.4(8) . . . . ?
N8 C1 N1 Tb1 33.0(10) . . . . ?
C2 C1 N1 Tb1 -150.3(5) . . . . ?
N2 C8 N1 C1 174.1(7) . . . . ?
C7 C8 N1 C1 -4.1(8) . . . . ?
N2 C8 N1 Tb1 -30.6(10) . . . . ?
C7 C8 N1 Tb1 151.3(5) . . . . ?
N1 C8 N2 C9 -4.4(11) . . . . ?
C7 C8 N2 C9 173.5(6) . . . . ?
N3 C9 N2 C8 6.5(11) . . . . ?
C10 C9 N2 C8 -176.3(6) . . . . ?
N2 C9 N3 C16 -177.6(7) . . . . ?
C10 C9 N3 C16 5.0(8) . . . . ?
N2 C9 N3 Tb1 27.0(10) . . . . ?
C10 C9 N3 Tb1 -150.5(5) . . . . ?
N4 C16 N3 C9 172.1(7) . . . . ?
C15 C16 N3 C9 -5.4(8) . . . . ?
N4 C16 N3 Tb1 -31.4(10) . . . . ?
C15 C16 N3 Tb1 151.2(4) . . . . ?
N3 C16 N4 C17 -5.6(12) . . . . ?
C15 C16 N4 C17 171.6(6) . . . . ?
N5 C17 N4 C16 1.9(11) . . . . ?
C18 C17 N4 C16 -174.4(7) . . . . ?
N4 C17 N5 C24 -172.9(7) . . . . ?
C18 C17 N5 C24 3.8(8) . . . . ?
N4 C17 N5 Tb1 38.8(9) . . . . ?
C18 C17 N5 Tb1 -144.5(5) . . . . ?
N6 C24 N5 C17 172.7(7) . . . . ?
C23 C24 N5 C17 -5.2(8) . . . . ?
N6 C24 N5 Tb1 -38.9(10) . . . . ?
C23 C24 N5 Tb1 143.2(5) . . . . ?
N7 C25 N6 C24 5.9(12) . . . . ?
C26 C25 N6 C24 -173.3(7) . . . . ?
N5 C24 N6 C25 1.5(12) . . . . ?
C23 C24 N6 C25 179.1(7) . . . . ?
N8 C32 N7 C25 173.1(7) . . . . ?
C31 C32 N7 C25 -1.9(8) . . . . ?
N8 C32 N7 Tb1 -30.2(10) . . . . ?
C31 C32 N7 Tb1 154.8(5) . . . . ?
N6 C25 N7 C32 -178.3(7) . . . . ?
C26 C25 N7 C32 0.9(8) . . . . ?
N6 C25 N7 Tb1 25.6(10) . . . . ?
C26 C25 N7 Tb1 -155.1(4) . . . . ?
N1 C1 N8 C32 7.2(11) . . . . ?
C2 C1 N8 C32 -169.2(7) . . . . ?
N7 C32 N8 C1 -8.4(12) . . . . ?
C31 C32 N8 C1 166.0(7) . . . . ?
N16 C33 N9 C40 179.6(7) . . . . ?
C34 C33 N9 C40 -1.9(8) . . . . ?
N16 C33 N9 Tb1 -46.6(9) . . . . ?
C34 C33 N9 Tb1 131.9(5) . . . . ?
N16 C33 N9 Tb2 51.4(9) . . . . ?
C34 C33 N9 Tb2 -130.0(5) . . . . ?
N10 C40 N9 C33 177.0(7) . . . . ?
C39 C40 N9 C33 2.0(8) . . . . ?
N10 C40 N9 Tb1 44.9(9) . . . . ?
C39 C40 N9 Tb1 -130.0(5) . . . . ?
N10 C40 N9 Tb2 -53.1(9) . . . . ?
C39 C40 N9 Tb2 132.0(5) . . . . ?
N9 C40 N10 C41 1.2(11) . . . . ?
C39 C40 N10 C41 175.4(7) . . . . ?
N11 C41 N10 C40 1.0(12) . . . . ?
C42 C41 N10 C40 -178.6(7) . . . . ?
N12 C48 N11 C41 -176.2(6) . . . . ?
C47 C48 N11 C41 0.5(8) . . . . ?
N12 C48 N11 Tb1 53.2(8) . . . . ?
C47 C48 N11 Tb1 -130.1(5) . . . . ?
N12 C48 N11 Tb2 -46.1(8) . . . . ?
C47 C48 N11 Tb2 130.5(5) . . . . ?
N10 C41 N11 C48 -177.8(7) . . . . ?
C42 C41 N11 C48 1.9(8) . . . . ?
N10 C41 N11 Tb1 -48.8(9) . . . . ?
C42 C41 N11 Tb1 130.9(5) . . . . ?
N10 C41 N11 Tb2 50.1(9) . . . . ?
C42 C41 N11 Tb2 -130.2(5) . . . . ?
N11 C48 N12 C49 -3.6(11) . . . . ?
C47 C48 N12 C49 -179.9(6) . . . . ?
N13 C49 N12 C48 0.0(11) . . . . ?
C50 C49 N12 C48 177.8(6) . . . . ?
N14 C56 N13 C49 178.7(7) . . . . ?
C55 C56 N13 C49 -0.7(8) . . . . ?
N14 C56 N13 Tb1 46.5(9) . . . . ?
C55 C56 N13 Tb1 -132.9(5) . . . . ?
N14 C56 N13 Tb2 -52.6(9) . . . . ?
C55 C56 N13 Tb2 128.1(5) . . . . ?
N12 C49 N13 C56 179.4(7) . . . . ?
C50 C49 N13 C56 1.4(8) . . . . ?
N12 C49 N13 Tb1 -46.5(8) . . . . ?
C50 C49 N13 Tb1 135.5(5) . . . . ?
N12 C49 N13 Tb2 51.8(8) . . . . ?
C50 C49 N13 Tb2 -126.2(5) . . . . ?
N15 C57 N14 C56 5.7(12) . . . . ?
C58 C57 N14 C56 -173.5(7) . . . . ?
N13 C56 N14 C57 -1.4(11) . . . . ?
C55 C56 N14 C57 177.8(7) . . . . ?
N16 C64 N15 C57 -178.0(6) . . . . ?
C63 C64 N15 C57 -0.9(8) . . . . ?
N16 C64 N15 Tb1 54.8(8) . . . . ?
C63 C64 N15 Tb1 -128.1(5) . . . . ?
N16 C64 N15 Tb2 -44.9(8) . . . . ?
C63 C64 N15 Tb2 132.2(5) . . . . ?
N14 C57 N15 C64 -178.1(7) . . . . ?
C58 C57 N15 C64 1.1(8) . . . . ?
N14 C57 N15 Tb1 -52.3(9) . . . . ?
C58 C57 N15 Tb1 126.9(5) . . . . ?
N14 C57 N15 Tb2 45.8(9) . . . . ?
C58 C57 N15 Tb2 -134.9(5) . . . . ?
N9 C33 N16 C64 -0.7(11) . . . . ?
C34 C33 N16 C64 -179.1(6) . . . . ?
N15 C64 N16 C33 -4.4(11) . . . . ?
C63 C64 N16 C33 178.8(7) . . . . ?
C76 C75 N17 C72 -172.1(7) . . . . ?
C74 C75 N17 C72 2.7(8) . . . . ?
C76 C75 N17 Tb2 33.7(9) . . . . ?
C74 C75 N17 Tb2 -151.5(5) . . . . ?
C65 C72 N17 C75 173.6(7) . . . . ?
C73 C72 N17 C75 -3.1(8) . . . . ?
C65 C72 N17 Tb2 -31.9(10) . . . . ?
C73 C72 N17 Tb2 151.5(5) . . . . ?
C76 C83 N18 C86 176.1(7) . . . . ?
C84 C83 N18 C86 -1.0(8) . . . . ?
C76 C83 N18 Tb2 -29.1(9) . . . . ?
C84 C83 N18 Tb2 153.8(5) . . . . ?
C87 C86 N18 C83 -172.1(7) . . . . ?
C85 C86 N18 C83 1.7(8) . . . . ?
C87 C86 N18 Tb2 32.8(10) . . . . ?
C85 C86 N18 Tb2 -153.4(5) . . . . ?
C87 C94 N19 C97 173.2(7) . . . . ?
C95 C94 N19 C97 -2.7(8) . . . . ?
C87 C94 N19 Tb2 -31.0(10) . . . . ?
C95 C94 N19 Tb2 153.1(5) . . . . ?
C96 C97 N19 C94 2.6(8) . . . . ?
C98 C97 N19 C94 -174.1(7) . . . . ?
C96 C97 N19 Tb2 -152.7(5) . . . . ?
C98 C97 N19 Tb2 30.6(10) . . . . ?
C17 N5 Tb1 N1 -110.2(5) . . . . ?
C24 N5 Tb1 N1 105.9(5) . . . . ?
C17 N5 Tb1 N3 -49.0(5) . . . . ?
C24 N5 Tb1 N3 167.1(6) . . . . ?
C17 N5 Tb1 N7 -171.3(6) . . . . ?
C24 N5 Tb1 N7 44.8(5) . . . . ?
C17 N5 Tb1 N11 6.9(7) . . . . ?
C24 N5 Tb1 N11 -137.0(5) . . . . ?
C17 N5 Tb1 N9 134.1(5) . . . . ?
C24 N5 Tb1 N9 -9.8(7) . . . . ?
C17 N5 Tb1 N13 42.2(5) . . . . ?
C24 N5 Tb1 N13 -101.7(5) . . . . ?
C17 N5 Tb1 N15 105.6(5) . . . . ?
C24 N5 Tb1 N15 -38.3(5) . . . . ?
C17 N5 Tb1 Tb2 69.7(6) . . . . ?
C24 N5 Tb1 Tb2 -74.2(5) . . . . ?
C1 N1 Tb1 N5 -107.2(5) . . . . ?
C8 N1 Tb1 N5 100.8(5) . . . . ?
C1 N1 Tb1 N3 -167.8(6) . . . . ?
C8 N1 Tb1 N3 40.3(5) . . . . ?
C1 N1 Tb1 N7 -45.8(5) . . . . ?
C8 N1 Tb1 N7 162.3(6) . . . . ?
C1 N1 Tb1 N11 108.6(5) . . . . ?
C8 N1 Tb1 N11 -43.3(5) . . . . ?
C1 N1 Tb1 N9 44.7(5) . . . . ?
C8 N1 Tb1 N9 -107.2(5) . . . . ?
C1 N1 Tb1 N13 135.0(5) . . . . ?
C8 N1 Tb1 N13 -16.9(7) . . . . ?
C1 N1 Tb1 N15 11.4(7) . . . . ?
C8 N1 Tb1 N15 -140.5(5) . . . . ?
C1 N1 Tb1 Tb2 72.8(6) . . . . ?
C8 N1 Tb1 Tb2 -79.1(5) . . . . ?
C9 N3 Tb1 N5 -162.3(6) . . . . ?
C16 N3 Tb1 N5 45.2(5) . . . . ?
C9 N3 Tb1 N1 -39.2(5) . . . . ?
C16 N3 Tb1 N1 168.3(6) . . . . ?
C9 N3 Tb1 N7 -100.7(6) . . . . ?
C16 N3 Tb1 N7 106.8(5) . . . . ?
C9 N3 Tb1 N11 51.0(5) . . . . ?
C16 N3 Tb1 N11 -101.5(5) . . . . ?
C9 N3 Tb1 N9 15.3(7) . . . . ?
C16 N3 Tb1 N9 -137.2(5) . . . . ?
C9 N3 Tb1 N13 114.9(6) . . . . ?
C16 N3 Tb1 N13 -37.6(5) . . . . ?
C9 N3 Tb1 N15 141.9(5) . . . . ?
C16 N3 Tb1 N15 -10.7(7) . . . . ?
C9 N3 Tb1 Tb2 79.1(6) . . . . ?
C16 N3 Tb1 Tb2 -73.5(5) . . . . ?
C32 N7 Tb1 N5 167.0(6) . . . . ?
C25 N7 Tb1 N5 -39.9(5) . . . . ?
C32 N7 Tb1 N1 44.2(5) . . . . ?
C25 N7 Tb1 N1 -162.7(6) . . . . ?
C32 N7 Tb1 N3 106.1(6) . . . . ?
C25 N7 Tb1 N3 -100.8(6) . . . . ?
C32 N7 Tb1 N11 -10.8(8) . . . . ?
C25 N7 Tb1 N11 142.3(5) . . . . ?
C32 N7 Tb1 N9 -37.9(5) . . . . ?
C25 N7 Tb1 N9 115.2(6) . . . . ?
C32 N7 Tb1 N13 -136.4(5) . . . . ?
C25 N7 Tb1 N13 16.7(7) . . . . ?
C32 N7 Tb1 N15 -101.5(6) . . . . ?
C25 N7 Tb1 N15 51.6(5) . . . . ?
C32 N7 Tb1 Tb2 -73.7(6) . . . . ?
C25 N7 Tb1 Tb2 79.4(6) . . . . ?
C48 N11 Tb1 N5 -23.0(6) . . . . ?
C41 N11 Tb1 N5 -148.8(5) . . . . ?
Tb2 N11 Tb1 N5 95.9(3) . . . . ?
C48 N11 Tb1 N1 102.4(5) . . . . ?
C41 N11 Tb1 N1 -23.3(5) . . . . ?
Tb2 N11 Tb1 N1 -138.64(19) . . . . ?
C48 N11 Tb1 N3 29.4(5) . . . . ?
C41 N11 Tb1 N3 -96.4(5) . . . . ?
Tb2 N11 Tb1 N3 148.3(2) . . . . ?
C48 N11 Tb1 N7 153.7(5) . . . . ?
C41 N11 Tb1 N7 27.9(7) . . . . ?
Tb2 N11 Tb1 N7 -87.4(4) . . . . ?
C48 N11 Tb1 N9 -175.8(5) . . . . ?
C41 N11 Tb1 N9 58.4(5) . . . . ?
Tb2 N11 Tb1 N9 -56.85(17) . . . . ?
C48 N11 Tb1 N13 -62.7(5) . . . . ?
C41 N11 Tb1 N13 171.5(5) . . . . ?
Tb2 N11 Tb1 N13 56.25(18) . . . . ?
C48 N11 Tb1 N15 -119.3(5) . . . . ?
C41 N11 Tb1 N15 114.9(5) . . . . ?
Tb2 N11 Tb1 N15 -0.35(18) . . . . ?
C48 N11 Tb1 Tb2 -118.9(5) . . . . ?
C41 N11 Tb1 Tb2 115.3(5) . . . . ?
C33 N9 Tb1 N5 29.1(7) . . . . ?
C40 N9 Tb1 N5 157.6(4) . . . . ?
Tb2 N9 Tb1 N5 -88.2(4) . . . . ?
C33 N9 Tb1 N1 -94.6(5) . . . . ?
C40 N9 Tb1 N1 34.0(5) . . . . ?
Tb2 N9 Tb1 N1 148.1(2) . . . . ?
C33 N9 Tb1 N3 -146.4(5) . . . . ?
C40 N9 Tb1 N3 -17.9(6) . . . . ?
Tb2 N9 Tb1 N3 96.3(3) . . . . ?
C33 N9 Tb1 N7 -22.2(5) . . . . ?
C40 N9 Tb1 N7 106.4(5) . . . . ?
Tb2 N9 Tb1 N7 -139.44(19) . . . . ?
C33 N9 Tb1 N11 173.4(5) . . . . ?
C40 N9 Tb1 N11 -58.1(5) . . . . ?
Tb2 N9 Tb1 N11 56.10(18) . . . . ?
C33 N9 Tb1 N13 117.0(5) . . . . ?
C40 N9 Tb1 N13 -114.5(5) . . . . ?
Tb2 N9 Tb1 N13 -0.28(18) . . . . ?
C33 N9 Tb1 N15 61.2(5) . . . . ?
C40 N9 Tb1 N15 -170.2(5) . . . . ?
Tb2 N9 Tb1 N15 -56.03(17) . . . . ?
C33 N9 Tb1 Tb2 117.3(5) . . . . ?
C40 N9 Tb1 Tb2 -114.2(5) . . . . ?
C56 N13 Tb1 N5 33.9(5) . . . . ?
C49 N13 Tb1 N5 -94.3(5) . . . . ?
Tb2 N13 Tb1 N5 148.9(2) . . . . ?
C56 N13 Tb1 N1 159.2(5) . . . . ?
C49 N13 Tb1 N1 31.0(7) . . . . ?
Tb2 N13 Tb1 N1 -85.7(4) . . . . ?
C56 N13 Tb1 N3 105.7(5) . . . . ?
C49 N13 Tb1 N3 -22.5(5) . . . . ?
Tb2 N13 Tb1 N3 -139.23(18) . . . . ?
C56 N13 Tb1 N7 -19.7(6) . . . . ?
C49 N13 Tb1 N7 -147.9(4) . . . . ?
Tb2 N13 Tb1 N7 95.4(3) . . . . ?
C56 N13 Tb1 N11 -171.2(6) . . . . ?
C49 N13 Tb1 N11 60.6(5) . . . . ?
Tb2 N13 Tb1 N11 -56.10(18) . . . . ?
C56 N13 Tb1 N9 -114.8(5) . . . . ?
C49 N13 Tb1 N9 117.0(5) . . . . ?
Tb2 N13 Tb1 N9 0.28(18) . . . . ?
C56 N13 Tb1 N15 -59.1(5) . . . . ?
C49 N13 Tb1 N15 172.7(5) . . . . ?
Tb2 N13 Tb1 N15 55.97(17) . . . . ?
C56 N13 Tb1 Tb2 -115.1(5) . . . . ?
C49 N13 Tb1 Tb2 116.7(5) . . . . ?
C64 N15 Tb1 N5 99.5(5) . . . . ?
C57 N15 Tb1 N5 -22.7(5) . . . . ?
Tb2 N15 Tb1 N5 -138.77(19) . . . . ?
C64 N15 Tb1 N1 -27.2(6) . . . . ?
C57 N15 Tb1 N1 -149.3(5) . . . . ?
Tb2 N15 Tb1 N1 94.6(3) . . . . ?
C64 N15 Tb1 N3 151.3(4) . . . . ?
C57 N15 Tb1 N3 29.1(7) . . . . ?
Tb2 N15 Tb1 N3 -86.9(4) . . . . ?
C64 N15 Tb1 N7 26.5(5) . . . . ?
C57 N15 Tb1 N7 -95.6(5) . . . . ?
Tb2 N15 Tb1 N7 148.3(2) . . . . ?
C64 N15 Tb1 N11 -121.4(5) . . . . ?
C57 N15 Tb1 N11 116.4(5) . . . . ?
Tb2 N15 Tb1 N11 0.36(18) . . . . ?
C64 N15 Tb1 N9 -64.6(4) . . . . ?
C57 N15 Tb1 N9 173.3(5) . . . . ?
Tb2 N15 Tb1 N9 57.18(17) . . . . ?
C64 N15 Tb1 N13 -178.3(5) . . . . ?
C57 N15 Tb1 N13 59.6(5) . . . . ?
Tb2 N15 Tb1 N13 -56.50(18) . . . . ?
C64 N15 Tb1 Tb2 -121.8(5) . . . . ?
C57 N15 Tb1 Tb2 116.1(5) . . . . ?
C75 N17 Tb2 N20 -167.1(6) . . . . ?
C72 N17 Tb2 N20 43.1(5) . . . . ?
C75 N17 Tb2 N19 -103.7(5) . . . . ?
C72 N17 Tb2 N19 106.5(5) . . . . ?
C75 N17 Tb2 N18 -41.4(5) . . . . ?
C72 N17 Tb2 N18 168.8(6) . . . . ?
C75 N17 Tb2 N15 120.9(5) . . . . ?
C72 N17 Tb2 N15 -28.9(6) . . . . ?
C75 N17 Tb2 N11 23.3(6) . . . . ?
C72 N17 Tb2 N11 -126.5(5) . . . . ?
C75 N17 Tb2 N13 109.4(7) . . . . ?
C72 N17 Tb2 N13 -40.4(9) . . . . ?
C75 N17 Tb2 N9 65.8(5) . . . . ?
C72 N17 Tb2 N9 -84.0(5) . . . . ?
C75 N17 Tb2 Tb1 75.8(5) . . . . ?
C72 N17 Tb2 Tb1 -74.0(6) . . . . ?
C108 N20 Tb2 N17 164.8(6) . . . . ?
C109 N20 Tb2 N17 -42.8(6) . . . . ?
C108 N20 Tb2 N19 38.8(6) . . . . ?
C109 N20 Tb2 N19 -168.8(6) . . . . ?
C108 N20 Tb2 N18 101.3(6) . . . . ?
C109 N20 Tb2 N18 -106.3(6) . . . . ?
C108 N20 Tb2 N15 -89.0(6) . . . . ?
C109 N20 Tb2 N15 63.4(6) . . . . ?
C108 N20 Tb2 N11 -46.5(10) . . . . ?
C109 N20 Tb2 N11 105.9(8) . . . . ?
C108 N20 Tb2 N13 -33.6(6) . . . . ?
C109 N20 Tb2 N13 118.8(6) . . . . ?
C108 N20 Tb2 N9 -132.2(5) . . . . ?
C109 N20 Tb2 N9 20.3(6) . . . . ?
C108 N20 Tb2 Tb1 -78.9(6) . . . . ?
C109 N20 Tb2 Tb1 73.5(6) . . . . ?
C94 N19 Tb2 N17 105.4(6) . . . . ?
C97 N19 Tb2 N17 -103.6(6) . . . . ?
C94 N19 Tb2 N20 168.5(6) . . . . ?
C97 N19 Tb2 N20 -40.4(6) . . . . ?
C94 N19 Tb2 N18 42.5(6) . . . . ?
C97 N19 Tb2 N18 -166.4(6) . . . . ?
C94 N19 Tb2 N15 -128.0(5) . . . . ?
C97 N19 Tb2 N15 23.1(7) . . . . ?
C94 N19 Tb2 N11 -29.4(6) . . . . ?
C97 N19 Tb2 N11 121.7(6) . . . . ?
C94 N19 Tb2 N13 -84.6(6) . . . . ?
C97 N19 Tb2 N13 66.4(6) . . . . ?
C94 N19 Tb2 N9 -38.5(10) . . . . ?
C97 N19 Tb2 N9 112.6(7) . . . . ?
C94 N19 Tb2 Tb1 -74.0(6) . . . . ?
C97 N19 Tb2 Tb1 77.0(6) . . . . ?
C83 N18 Tb2 N17 39.6(6) . . . . ?
C86 N18 Tb2 N17 -170.0(6) . . . . ?
C83 N18 Tb2 N20 102.9(6) . . . . ?
C86 N18 Tb2 N20 -106.8(6) . . . . ?
C83 N18 Tb2 N19 166.0(6) . . . . ?
C86 N18 Tb2 N19 -43.6(6) . . . . ?
C83 N18 Tb2 N15 -42.1(10) . . . . ?
C86 N18 Tb2 N15 108.3(7) . . . . ?
C83 N18 Tb2 N11 -86.6(6) . . . . ?
C86 N18 Tb2 N11 63.7(6) . . . . ?
C83 N18 Tb2 N13 -130.3(5) . . . . ?
C86 N18 Tb2 N13 20.1(6) . . . . ?
C83 N18 Tb2 N9 -31.7(6) . . . . ?
C86 N18 Tb2 N9 118.7(6) . . . . ?
C83 N18 Tb2 Tb1 -76.9(6) . . . . ?
C86 N18 Tb2 Tb1 73.4(6) . . . . ?
C64 N15 Tb2 N17 -6.5(5) . . . . ?
C57 N15 Tb2 N17 122.7(5) . . . . ?
Tb1 N15 Tb2 N17 -121.06(18) . . . . ?
C64 N15 Tb2 N20 -77.5(5) . . . . ?
C57 N15 Tb2 N20 51.7(5) . . . . ?
Tb1 N15 Tb2 N20 167.9(2) . . . . ?
C64 N15 Tb2 N19 -140.7(5) . . . . ?
C57 N15 Tb2 N19 -11.5(5) . . . . ?
Tb1 N15 Tb2 N19 104.7(2) . . . . ?
C64 N15 Tb2 N18 71.2(8) . . . . ?
C57 N15 Tb2 N18 -159.6(6) . . . . ?
Tb1 N15 Tb2 N18 -43.4(7) . . . . ?
C64 N15 Tb2 N11 114.2(5) . . . . ?
C57 N15 Tb2 N11 -116.6(5) . . . . ?
Tb1 N15 Tb2 N11 -0.34(17) . . . . ?
C64 N15 Tb2 N13 169.4(6) . . . . ?
C57 N15 Tb2 N13 -61.4(5) . . . . ?
Tb1 N15 Tb2 N13 54.85(18) . . . . ?
C64 N15 Tb2 N9 59.5(5) . . . . ?
C57 N15 Tb2 N9 -171.3(5) . . . . ?
Tb1 N15 Tb2 N9 -55.05(17) . . . . ?
C64 N15 Tb2 Tb1 114.6(5) . . . . ?
C57 N15 Tb2 Tb1 -116.2(5) . . . . ?
C48 N11 Tb2 N17 -140.6(5) . . . . ?
C41 N11 Tb2 N17 -13.7(5) . . . . ?
Tb1 N11 Tb2 N17 104.1(2) . . . . ?
C48 N11 Tb2 N20 74.7(8) . . . . ?
C41 N11 Tb2 N20 -158.4(6) . . . . ?
Tb1 N11 Tb2 N20 -40.6(7) . . . . ?
C48 N11 Tb2 N19 -6.3(5) . . . . ?
C41 N11 Tb2 N19 120.5(5) . . . . ?
Tb1 N11 Tb2 N19 -121.67(19) . . . . ?
C48 N11 Tb2 N18 -76.5(5) . . . . ?
C41 N11 Tb2 N18 50.4(5) . . . . ?
Tb1 N11 Tb2 N18 168.2(2) . . . . ?
C48 N11 Tb2 N15 115.7(5) . . . . ?
C41 N11 Tb2 N15 -117.5(5) . . . . ?
Tb1 N11 Tb2 N15 0.34(17) . . . . ?
C48 N11 Tb2 N13 60.3(5) . . . . ?
C41 N11 Tb2 N13 -172.9(5) . . . . ?
Tb1 N11 Tb2 N13 -55.07(18) . . . . ?
C48 N11 Tb2 N9 170.5(6) . . . . ?
C41 N11 Tb2 N9 -62.6(5) . . . . ?
Tb1 N11 Tb2 N9 55.20(18) . . . . ?
C48 N11 Tb2 Tb1 115.3(5) . . . . ?
C41 N11 Tb2 Tb1 -117.8(5) . . . . ?
C56 N13 Tb2 N17 77.6(8) . . . . ?
C49 N13 Tb2 N17 -158.5(6) . . . . ?
Tb1 N13 Tb2 N17 -42.2(7) . . . . ?
C56 N13 Tb2 N20 -1.5(5) . . . . ?
C49 N13 Tb2 N20 122.4(5) . . . . ?
Tb1 N13 Tb2 N20 -121.28(19) . . . . ?
C56 N13 Tb2 N19 -73.0(5) . . . . ?
C49 N13 Tb2 N19 50.9(5) . . . . ?
Tb1 N13 Tb2 N19 167.2(2) . . . . ?
C56 N13 Tb2 N18 -135.5(5) . . . . ?
C49 N13 Tb2 N18 -11.6(6) . . . . ?
Tb1 N13 Tb2 N18 104.7(2) . . . . ?
C56 N13 Tb2 N15 64.7(5) . . . . ?
C49 N13 Tb2 N15 -171.5(5) . . . . ?
Tb1 N13 Tb2 N15 -55.17(18) . . . . ?
C56 N13 Tb2 N11 174.1(5) . . . . ?
C49 N13 Tb2 N11 -62.0(5) . . . . ?
Tb1 N13 Tb2 N11 54.31(18) . . . . ?
C56 N13 Tb2 N9 119.6(5) . . . . ?
C49 N13 Tb2 N9 -116.6(5) . . . . ?
Tb1 N13 Tb2 N9 -0.26(17) . . . . ?
C56 N13 Tb2 Tb1 119.8(5) . . . . ?
C49 N13 Tb2 Tb1 -116.3(5) . . . . ?
C33 N9 Tb2 N17 52.0(5) . . . . ?
C40 N9 Tb2 N17 -73.2(5) . . . . ?
Tb1 N9 Tb2 N17 167.9(2) . . . . ?
C33 N9 Tb2 N20 -10.6(6) . . . . ?
C40 N9 Tb2 N20 -135.8(5) . . . . ?
Tb1 N9 Tb2 N20 105.2(2) . . . . ?
C33 N9 Tb2 N19 -160.2(6) . . . . ?
C40 N9 Tb2 N19 74.6(8) . . . . ?
Tb1 N9 Tb2 N19 -44.3(7) . . . . ?
C33 N9 Tb2 N18 123.1(5) . . . . ?
C40 N9 Tb2 N18 -2.1(5) . . . . ?
Tb1 N9 Tb2 N18 -120.98(19) . . . . ?
C33 N9 Tb2 N15 -60.4(5) . . . . ?
C40 N9 Tb2 N15 174.4(5) . . . . ?
Tb1 N9 Tb2 N15 55.46(18) . . . . ?
C33 N9 Tb2 N11 -170.4(5) . . . . ?
C40 N9 Tb2 N11 64.4(5) . . . . ?
Tb1 N9 Tb2 N11 -54.53(17) . . . . ?
C33 N9 Tb2 N13 -115.6(5) . . . . ?
C40 N9 Tb2 N13 119.2(5) . . . . ?
Tb1 N9 Tb2 N13 0.26(17) . . . . ?
C33 N9 Tb2 Tb1 -115.9(5) . . . . ?
C40 N9 Tb2 Tb1 118.9(5) . . . . ?
N5 Tb1 Tb2 N17 128.2(2) . . . . ?
N1 Tb1 Tb2 N17 -51.9(2) . . . . ?
N3 Tb1 Tb2 N17 -142.4(2) . . . . ?
N7 Tb1 Tb2 N17 37.4(2) . . . . ?
N11 Tb1 Tb2 N17 -103.6(2) . . . . ?
N9 Tb1 Tb2 N17 -13.6(2) . . . . ?
N13 Tb1 Tb2 N17 166.0(2) . . . . ?
N15 Tb1 Tb2 N17 75.9(2) . . . . ?
N5 Tb1 Tb2 N20 38.5(3) . . . . ?
N1 Tb1 Tb2 N20 -141.6(3) . . . . ?
N3 Tb1 Tb2 N20 128.0(3) . . . . ?
N7 Tb1 Tb2 N20 -52.3(3) . . . . ?
N11 Tb1 Tb2 N20 166.8(2) . . . . ?
N9 Tb1 Tb2 N20 -103.2(3) . . . . ?
N13 Tb1 Tb2 N20 76.4(2) . . . . ?
N15 Tb1 Tb2 N20 -13.7(3) . . . . ?
N5 Tb1 Tb2 N19 -52.4(2) . . . . ?
N1 Tb1 Tb2 N19 127.5(2) . . . . ?
N3 Tb1 Tb2 N19 37.0(2) . . . . ?
N7 Tb1 Tb2 N19 -143.2(2) . . . . ?
N11 Tb1 Tb2 N19 75.8(2) . . . . ?
N9 Tb1 Tb2 N19 165.8(2) . . . . ?
N13 Tb1 Tb2 N19 -14.6(2) . . . . ?
N15 Tb1 Tb2 N19 -104.6(2) . . . . ?
N5 Tb1 Tb2 N18 -141.7(2) . . . . ?
N1 Tb1 Tb2 N18 38.2(2) . . . . ?
N3 Tb1 Tb2 N18 -52.2(2) . . . . ?
N7 Tb1 Tb2 N18 127.6(2) . . . . ?
N11 Tb1 Tb2 N18 -13.4(2) . . . . ?
N9 Tb1 Tb2 N18 76.6(2) . . . . ?
N13 Tb1 Tb2 N18 -103.8(2) . . . . ?
N15 Tb1 Tb2 N18 166.1(2) . . . . ?
N5 Tb1 Tb2 N15 52.2(2) . . . . ?
N1 Tb1 Tb2 N15 -127.9(2) . . . . ?
N3 Tb1 Tb2 N15 141.7(2) . . . . ?
N7 Tb1 Tb2 N15 -38.6(2) . . . . ?
N11 Tb1 Tb2 N15 -179.5(2) . . . . ?
N9 Tb1 Tb2 N15 -89.5(2) . . . . ?
N13 Tb1 Tb2 N15 90.1(2) . . . . ?
N5 Tb1 Tb2 N11 -128.3(2) . . . . ?
N1 Tb1 Tb2 N11 51.6(2) . . . . ?
N3 Tb1 Tb2 N11 -38.8(2) . . . . ?
N7 Tb1 Tb2 N11 140.9(2) . . . . ?
N9 Tb1 Tb2 N11 90.0(2) . . . . ?
N13 Tb1 Tb2 N11 -90.4(2) . . . . ?
N15 Tb1 Tb2 N11 179.5(2) . . . . ?
N5 Tb1 Tb2 N13 -37.9(2) . . . . ?
N1 Tb1 Tb2 N13 142.0(2) . . . . ?
N3 Tb1 Tb2 N13 51.6(2) . . . . ?
N7 Tb1 Tb2 N13 -128.7(3) . . . . ?
N11 Tb1 Tb2 N13 90.4(2) . . . . ?
N9 Tb1 Tb2 N13 -179.6(2) . . . . ?
N15 Tb1 Tb2 N13 -90.1(2) . . . . ?
N5 Tb1 Tb2 N9 141.8(2) . . . . ?
N1 Tb1 Tb2 N9 -38.4(2) . . . . ?
N3 Tb1 Tb2 N9 -128.8(2) . . . . ?
N7 Tb1 Tb2 N9 51.0(3) . . . . ?
N11 Tb1 Tb2 N9 -90.0(2) . . . . ?
N13 Tb1 Tb2 N9 179.6(2) . . . . ?
N15 Tb1 Tb2 N9 89.5(2) . . . . ?
C109 N20 C108 C98 175.7(7) . . . . ?
Tb2 N20 C108 C98 -27.4(10) . . . . ?
C109 N20 C108 C110 -2.5(8) . . . . ?
Tb2 N20 C108 C110 154.4(5) . . . . ?
C97 C98 C108 N20 -4.4(13) . . . . ?
C99 C98 C108 N20 -176.9(7) . . . . ?
C97 C98 C108 C110 173.5(7) . . . . ?
C99 C98 C108 C110 1.0(11) . . . . ?
C108 N20 C109 C65 -173.2(7) . . . . ?
Tb2 N20 C109 C65 29.8(10) . . . . ?
C108 N20 C109 C107 3.0(8) . . . . ?
Tb2 N20 C109 C107 -153.9(5) . . . . ?
C72 C65 C109 N20 5.6(13) . . . . ?
C66 C65 C109 N20 179.6(7) . . . . ?
C72 C65 C109 C107 -170.0(7) . . . . ?
C66 C65 C109 C107 4.0(12) . . . . ?
C110 C107 C109 N20 -2.5(9) . . . . ?
C110 C107 C109 C65 173.6(8) . . . . ?
C109 C107 C110 C108 0.9(9) . . . . ?
N20 C108 C110 C107 1.0(9) . . . . ?
C98 C108 C110 C107 -177.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full        27.47
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         6.022
_refine_diff_density_min         -2.072
_refine_diff_density_rms         0.233
