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

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

data_EuDPQ
_database_code_depnum_ccdc_archive 'CCDC 1402312'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C20 H22 Eu N9 O11'
_chemical_formula_sum            'C20 H22 Eu N9 O11'
_chemical_formula_weight         716.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C2/c  '
_symmetry_space_group_name_HALL  '-C 2yc'

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

_cell_length_a                   15.520(3)
_cell_length_b                   21.290(4)
_cell_length_c                   8.3672(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.75(3)
_cell_angle_gamma                90.00
_cell_volume                     2602.1(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2670
_cell_measurement_theta_min      2.67
_cell_measurement_theta_max      25.27

_exptl_crystal_description       Rectangular
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.829
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1424
_exptl_absorpt_coefficient_mu    2.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5985
_exptl_absorpt_correction_T_max  0.6361
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            9861
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.69
_diffrn_reflns_theta_max         25.99
_reflns_number_total             2535
_reflns_number_gt                2236
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II V2012.4-3'
_computing_cell_refinement       'Bruker APEX II V2012.4-3'
_computing_data_reduction        'Bruker APEX II V2012.4-3'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 19907)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0239P)²+19.9098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2535
_refine_ls_number_parameters     189
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0707
_refine_ls_goodness_of_fit_ref   1.151
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.000
_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
C1 C 0.3434(4) 0.1734(3) 0.4842(7) 0.0301(13) Uani 1 1 d . . .
H1 H 0.3172 0.2119 0.4416 0.036 Uiso 1 1 calc R . .
C2 C 0.3000(4) 0.1191(3) 0.4048(7) 0.0295(13) Uani 1 1 d . . .
H2 H 0.2462 0.1216 0.3119 0.035 Uiso 1 1 calc R . .
C3 C 0.3368(4) 0.0621(3) 0.4638(7) 0.0290(13) Uani 1 1 d . . .
H3 H 0.3086 0.0253 0.4119 0.035 Uiso 1 1 calc R . .
C4 C 0.4179(4) 0.0597(2) 0.6043(7) 0.0250(12) Uani 1 1 d . . .
C5 C 0.4604(4) 0.0004(2) 0.6790(7) 0.0267(12) Uani 1 1 d . . .
C6 C 0.4608(4) -0.1061(3) 0.6821(8) 0.0391(15) Uani 1 1 d . . .
H6 H 0.4348 -0.1445 0.6388 0.047 Uiso 1 1 calc R . .
C7 C 0.4580(3) 0.1170(2) 0.6781(6) 0.0210(11) Uani 1 1 d . . .
C8 C 0.6063(4) 0.3272(3) 1.1624(7) 0.0312(13) Uani 1 1 d . . .
H8 H 0.5896 0.2962 1.2245 0.037 Uiso 1 1 calc R . .
C10 C 0.6418(6) 0.3924(3) 1.4132(8) 0.0516(19) Uani 1 1 d . . .
H10A H 0.6203 0.3562 1.4571 0.077 Uiso 1 1 calc R . .
H10B H 0.6057 0.4283 1.4195 0.077 Uiso 1 1 calc R . .
H10C H 0.7048 0.4000 1.4792 0.077 Uiso 1 1 calc R . .
C11 C 0.6628(5) 0.4318(3) 1.1524(8) 0.0427(16) Uani 1 1 d . . .
H11A H 0.6532 0.4203 1.0368 0.064 Uiso 1 1 calc R . .
H11B H 0.7266 0.4401 1.2098 0.064 Uiso 1 1 calc R . .
H11C H 0.6279 0.4689 1.1546 0.064 Uiso 1 1 calc R . .
Eu1 Eu 0.5000 0.278673(17) 0.7500 0.02005(13) Uani 1 2 d S . .
N1 N 0.4206(3) 0.17355(19) 0.6183(5) 0.0200(9) Uani 1 1 d . . .
N2 N 0.4192(3) -0.0537(2) 0.6075(6) 0.0330(12) Uani 1 1 d . . .
N3 N 0.3609(3) 0.24215(19) 0.8875(5) 0.0190(9) Uani 1 1 d . . .
N4 N 0.5000 0.4175(3) 0.7500 0.0257(15) Uani 1 2 d S . .
N5 N 0.6337(3) 0.3812(2) 1.2368(5) 0.0271(10) Uani 1 1 d . . .
O1 O 0.4408(3) 0.23998(19) 0.9743(5) 0.0349(10) Uani 1 1 d . . .
O2 O 0.3361(3) 0.27129(19) 0.7496(5) 0.0359(10) Uani 1 1 d . . .
O3 O 0.3003(3) 0.2114(2) 0.9254(7) 0.0563(13) Uani 1 1 d . . .
O4 O 0.5550(3) 0.38615(17) 0.6984(5) 0.0266(8) Uani 1 1 d . . .
O5 O 0.5000 0.4749(3) 0.7500 0.0415(15) Uani 1 2 d S . .
O6 O 0.6011(3) 0.31443(17) 1.0138(4) 0.0273(9) Uani 1 1 d . . .


_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
C1 N1 1.336(7) . ?
C1 C2 1.390(7) . ?
C2 C3 1.360(8) . ?
C3 C4 1.403(8) . ?
C4 C7 1.412(7) . ?
C4 C5 1.464(8) . ?
C5 N2 1.354(7) . ?
C5 C5 1.392(11) 2_656 ?
C6 N2 1.334(7) . ?
C6 C6 1.355(13) 2_656 ?
C7 N1 1.358(6) . ?
C7 C7 1.444(10) 2_656 ?
C8 O6 1.249(6) . ?
C8 N5 1.308(7) . ?
C10 N5 1.457(7) . ?
C11 N5 1.443(7) . ?
Eu1 O6 2.361(3) . ?
Eu1 O6 2.361(3) 2_656 ?
Eu1 O1 2.492(4) 2_656 ?
Eu1 O1 2.492(4) . ?
Eu1 O4 2.530(4) . ?
Eu1 O4 2.530(4) 2_656 ?
Eu1 O2 2.547(4) 2_656 ?
Eu1 O2 2.547(4) . ?
Eu1 N1 2.612(4) . ?
Eu1 N1 2.612(4) 2_656 ?
Eu1 N3 2.875(4) 2_656 ?
Eu1 N3 2.875(4) . ?
N3 O1 1.207(5) . ?
N3 O2 1.250(5) . ?
N3 O3 1.271(6) . ?
N4 O5 1.221(8) . ?
N4 O4 1.270(5) . ?
N4 O4 1.270(5) 2_656 ?

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
N1 C1 C2 123.8(5) . . ?
C3 C2 C1 119.5(5) . . ?
C2 C3 C4 118.9(5) . . ?
C3 C4 C7 118.3(5) . . ?
C3 C4 C5 122.4(5) . . ?
C7 C4 C5 119.3(5) . . ?
N2 C5 C5 121.7(3) . 2_656 ?
N2 C5 C4 117.9(5) . . ?
C5 C5 C4 120.4(3) 2_656 . ?
N2 C6 C6 123.2(3) . 2_656 ?
N1 C7 C4 122.3(5) . . ?
N1 C7 C7 117.4(3) . 2_656 ?
C4 C7 C7 120.3(3) . 2_656 ?
O6 C8 N5 124.5(5) . . ?
O6 Eu1 O6 142.39(18) . 2_656 ?
O6 Eu1 O1 120.84(13) . 2_656 ?
O6 Eu1 O1 72.57(13) 2_656 2_656 ?
O6 Eu1 O1 72.57(13) . . ?
O6 Eu1 O1 120.84(13) 2_656 . ?
O1 Eu1 O1 141.40(19) 2_656 . ?
O6 Eu1 O4 73.26(12) . . ?
O6 Eu1 O4 72.84(12) 2_656 . ?
O1 Eu1 O4 86.49(13) 2_656 . ?
O1 Eu1 O4 131.23(12) . . ?
O6 Eu1 O4 72.84(12) . 2_656 ?
O6 Eu1 O4 73.26(12) 2_656 2_656 ?
O1 Eu1 O4 131.23(12) 2_656 2_656 ?
O1 Eu1 O4 86.49(13) . 2_656 ?
O4 Eu1 O4 50.51(16) . 2_656 ?
O6 Eu1 O2 70.77(13) . 2_656 ?
O6 Eu1 O2 111.67(13) 2_656 2_656 ?
O1 Eu1 O2 50.08(13) 2_656 2_656 ?
O1 Eu1 O2 126.93(13) . 2_656 ?
O4 Eu1 O2 70.22(12) . 2_656 ?
O4 Eu1 O2 116.75(12) 2_656 2_656 ?
O6 Eu1 O2 111.67(13) . . ?
O6 Eu1 O2 70.77(13) 2_656 . ?
O1 Eu1 O2 126.93(13) 2_656 . ?
O1 Eu1 O2 50.08(13) . . ?
O4 Eu1 O2 116.75(12) . . ?
O4 Eu1 O2 70.22(12) 2_656 . ?
O2 Eu1 O2 172.92(18) 2_656 . ?
O6 Eu1 N1 137.77(12) . . ?
O6 Eu1 N1 79.16(12) 2_656 . ?
O1 Eu1 N1 68.95(13) 2_656 . ?
O1 Eu1 N1 78.04(13) . . ?
O4 Eu1 N1 147.27(12) . . ?
O4 Eu1 N1 135.11(12) 2_656 . ?
O2 Eu1 N1 106.04(13) 2_656 . ?
O2 Eu1 N1 67.53(13) . . ?
O6 Eu1 N1 79.16(12) . 2_656 ?
O6 Eu1 N1 137.77(12) 2_656 2_656 ?
O1 Eu1 N1 78.04(13) 2_656 2_656 ?
O1 Eu1 N1 68.95(13) . 2_656 ?
O4 Eu1 N1 135.11(12) . 2_656 ?
O4 Eu1 N1 147.27(12) 2_656 2_656 ?
O2 Eu1 N1 67.53(13) 2_656 2_656 ?
O2 Eu1 N1 106.04(13) . 2_656 ?
N1 Eu1 N1 62.11(18) . 2_656 ?
O6 Eu1 N3 96.28(13) . 2_656 ?
O6 Eu1 N3 93.73(13) 2_656 2_656 ?
O1 Eu1 N3 24.70(12) 2_656 2_656 ?
O1 Eu1 N3 136.86(12) . 2_656 ?
O4 Eu1 N3 80.44(12) . 2_656 ?
O4 Eu1 N3 130.94(12) 2_656 2_656 ?
O2 Eu1 N3 25.76(12) 2_656 2_656 ?
O2 Eu1 N3 150.13(12) . 2_656 ?
N1 Eu1 N3 84.88(12) . 2_656 ?
N1 Eu1 N3 68.03(12) 2_656 2_656 ?
O6 Eu1 N3 93.73(13) . . ?
O6 Eu1 N3 96.28(13) 2_656 . ?
O1 Eu1 N3 136.86(12) 2_656 . ?
O1 Eu1 N3 24.70(12) . . ?
O4 Eu1 N3 130.94(11) . . ?
O4 Eu1 N3 80.44(12) 2_656 . ?
O2 Eu1 N3 150.13(12) 2_656 . ?
O2 Eu1 N3 25.76(12) . . ?
N1 Eu1 N3 68.03(12) . . ?
N1 Eu1 N3 84.88(12) 2_656 . ?
N3 Eu1 N3 148.62(16) 2_656 . ?
C1 N1 C7 117.2(4) . . ?
C1 N1 Eu1 121.2(3) . . ?
C7 N1 Eu1 121.5(3) . . ?
C6 N2 C5 115.0(5) . . ?
O1 N3 O2 120.5(4) . . ?
O1 N3 O3 121.7(4) . . ?
O2 N3 O3 117.6(5) . . ?
O1 N3 Eu1 59.6(3) . . ?
O2 N3 Eu1 62.3(3) . . ?
O3 N3 Eu1 163.4(4) . . ?
O5 N4 O4 121.8(3) . . ?
O5 N4 O4 121.8(3) . 2_656 ?
O4 N4 O4 116.5(6) . 2_656 ?
O5 N4 Eu1 180.000(1) . . ?
O4 N4 Eu1 58.2(3) . . ?
O4 N4 Eu1 58.2(3) 2_656 . ?
C8 N5 C11 121.9(5) . . ?
C8 N5 C10 121.9(5) . . ?
C11 N5 C10 116.0(5) . . ?
N3 O1 Eu1 95.7(3) . . ?
N3 O2 Eu1 91.9(3) . . ?
N4 O4 Eu1 96.5(3) . . ?
C8 O6 Eu1 143.2(4) . . ?

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
N1 C1 C2 C3 -0.2(9) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C2 C3 C4 C7 -0.2(8) . . . . ?
C2 C3 C4 C5 178.0(5) . . . . ?
C3 C4 C5 N2 0.5(8) . . . . ?
C7 C4 C5 N2 178.7(5) . . . . ?
C3 C4 C5 C5 -178.4(6) . . . 2_656 ?
C7 C4 C5 C5 -0.2(9) . . . 2_656 ?
C3 C4 C7 N1 0.4(7) . . . . ?
C5 C4 C7 N1 -177.9(5) . . . . ?
C3 C4 C7 C7 -179.5(6) . . . 2_656 ?
C5 C4 C7 C7 2.2(8) . . . 2_656 ?
C2 C1 N1 C7 0.4(8) . . . . ?
C2 C1 N1 Eu1 177.4(4) . . . . ?
C4 C7 N1 C1 -0.5(7) . . . . ?
C7 C7 N1 C1 179.4(5) 2_656 . . . ?
C4 C7 N1 Eu1 -177.5(4) . . . . ?
C7 C7 N1 Eu1 2.4(7) 2_656 . . . ?
O6 Eu1 N1 C1 156.3(4) . . . . ?
O6 Eu1 N1 C1 -15.1(4) 2_656 . . . ?
O1 Eu1 N1 C1 -90.5(4) 2_656 . . . ?
O1 Eu1 N1 C1 109.9(4) . . . . ?
O4 Eu1 N1 C1 -46.5(5) . . . . ?
O4 Eu1 N1 C1 37.4(4) 2_656 . . . ?
O2 Eu1 N1 C1 -124.8(4) 2_656 . . . ?
O2 Eu1 N1 C1 58.4(4) . . . . ?
N1 Eu1 N1 C1 -177.8(5) 2_656 . . . ?
N3 Eu1 N1 C1 -109.9(4) 2_656 . . . ?
N3 Eu1 N1 C1 86.2(4) . . . . ?
O6 Eu1 N1 C7 -26.7(4) . . . . ?
O6 Eu1 N1 C7 161.8(4) 2_656 . . . ?
O1 Eu1 N1 C7 86.4(4) 2_656 . . . ?
O1 Eu1 N1 C7 -73.2(4) . . . . ?
O4 Eu1 N1 C7 130.4(3) . . . . ?
O4 Eu1 N1 C7 -145.7(3) 2_656 . . . ?
O2 Eu1 N1 C7 52.1(4) 2_656 . . . ?
O2 Eu1 N1 C7 -124.7(4) . . . . ?
N1 Eu1 N1 C7 -0.8(3) 2_656 . . . ?
N3 Eu1 N1 C7 67.0(4) 2_656 . . . ?
N3 Eu1 N1 C7 -96.9(4) . . . . ?
C6 C6 N2 C5 -0.9(10) 2_656 . . . ?
C5 C5 N2 C6 -0.7(9) 2_656 . . . ?
C4 C5 N2 C6 -179.5(5) . . . . ?
O6 Eu1 N3 O1 -30.7(3) . . . . ?
O6 Eu1 N3 O1 -174.4(3) 2_656 . . . ?
O1 Eu1 N3 O1 114.5(4) 2_656 . . . ?
O4 Eu1 N3 O1 -101.7(3) . . . . ?
O4 Eu1 N3 O1 -102.6(3) 2_656 . . . ?
O2 Eu1 N3 O1 26.0(4) 2_656 . . . ?
O2 Eu1 N3 O1 -166.4(5) . . . . ?
N1 Eu1 N3 O1 110.0(3) . . . . ?
N1 Eu1 N3 O1 48.1(3) 2_656 . . . ?
N3 Eu1 N3 O1 77.8(3) 2_656 . . . ?
O6 Eu1 N3 O2 135.7(3) . . . . ?
O6 Eu1 N3 O2 -7.9(3) 2_656 . . . ?
O1 Eu1 N3 O2 -79.1(3) 2_656 . . . ?
O1 Eu1 N3 O2 166.4(5) . . . . ?
O4 Eu1 N3 O2 64.8(3) . . . . ?
O4 Eu1 N3 O2 63.9(3) 2_656 . . . ?
O2 Eu1 N3 O2 -167.6(3) 2_656 . . . ?
N1 Eu1 N3 O2 -83.6(3) . . . . ?
N1 Eu1 N3 O2 -145.5(3) 2_656 . . . ?
N3 Eu1 N3 O2 -115.8(3) 2_656 . . . ?
O6 Eu1 N3 O3 -130.2(12) . . . . ?
O6 Eu1 N3 O3 86.1(12) 2_656 . . . ?
O1 Eu1 N3 O3 15.0(13) 2_656 . . . ?
O1 Eu1 N3 O3 -99.5(13) . . . . ?
O4 Eu1 N3 O3 158.8(12) . . . . ?
O4 Eu1 N3 O3 157.9(12) 2_656 . . . ?
O2 Eu1 N3 O3 -73.5(13) 2_656 . . . ?
O2 Eu1 N3 O3 94.0(13) . . . . ?
N1 Eu1 N3 O3 10.5(12) . . . . ?
N1 Eu1 N3 O3 -51.5(12) 2_656 . . . ?
N3 Eu1 N3 O3 -21.7(12) 2_656 . . . ?
O6 Eu1 N4 O5 68(100) . . . . ?
O6 Eu1 N4 O5 -112(100) 2_656 . . . ?
O1 Eu1 N4 O5 -49(100) 2_656 . . . ?
O1 Eu1 N4 O5 131(100) . . . . ?
O4 Eu1 N4 O5 -22(100) . . . . ?
O4 Eu1 N4 O5 158(100) 2_656 . . . ?
O2 Eu1 N4 O5 0(100) 2_656 . . . ?
O2 Eu1 N4 O5 -180(100) . . . . ?
N1 Eu1 N4 O5 -130(100) . . . . ?
N1 Eu1 N4 O5 50(100) 2_656 . . . ?
N3 Eu1 N4 O5 -23(100) 2_656 . . . ?
N3 Eu1 N4 O5 157(100) . . . . ?
O6 Eu1 N4 O4 90.5(2) . . . . ?
O6 Eu1 N4 O4 -89.5(2) 2_656 . . . ?
O1 Eu1 N4 O4 -26.5(2) 2_656 . . . ?
O1 Eu1 N4 O4 153.5(2) . . . . ?
O4 Eu1 N4 O4 180.0 2_656 . . . ?
O2 Eu1 N4 O4 22.2(2) 2_656 . . . ?
O2 Eu1 N4 O4 -157.8(2) . . . . ?
N1 Eu1 N4 O4 -107.6(3) . . . . ?
N1 Eu1 N4 O4 72.4(3) 2_656 . . . ?
N3 Eu1 N4 O4 -0.9(2) 2_656 . . . ?
N3 Eu1 N4 O4 179.1(2) . . . . ?
O6 Eu1 N4 O4 -89.5(2) . . . 2_656 ?
O6 Eu1 N4 O4 90.5(2) 2_656 . . 2_656 ?
O1 Eu1 N4 O4 153.5(2) 2_656 . . 2_656 ?
O1 Eu1 N4 O4 -26.5(2) . . . 2_656 ?
O4 Eu1 N4 O4 180.0 . . . 2_656 ?
O2 Eu1 N4 O4 -157.8(2) 2_656 . . 2_656 ?
O2 Eu1 N4 O4 22.2(2) . . . 2_656 ?
N1 Eu1 N4 O4 72.4(3) . . . 2_656 ?
N1 Eu1 N4 O4 -107.6(3) 2_656 . . 2_656 ?
N3 Eu1 N4 O4 179.1(2) 2_656 . . 2_656 ?
N3 Eu1 N4 O4 -0.9(2) . . . 2_656 ?
O6 C8 N5 C11 -1.2(9) . . . . ?
O6 C8 N5 C10 -177.4(6) . . . . ?
O2 N3 O1 Eu1 -14.0(5) . . . . ?
O3 N3 O1 Eu1 160.6(4) . . . . ?
O6 Eu1 O1 N3 147.8(3) . . . . ?
O6 Eu1 O1 N3 6.5(3) 2_656 . . . ?
O1 Eu1 O1 N3 -94.3(3) 2_656 . . . ?
O4 Eu1 O1 N3 100.3(3) . . . . ?
O4 Eu1 O1 N3 74.7(3) 2_656 . . . ?
O2 Eu1 O1 N3 -164.1(3) 2_656 . . . ?
O2 Eu1 O1 N3 7.6(3) . . . . ?
N1 Eu1 O1 N3 -62.9(3) . . . . ?
N1 Eu1 O1 N3 -127.4(3) 2_656 . . . ?
N3 Eu1 O1 N3 -131.9(3) 2_656 . . . ?
O1 N3 O2 Eu1 13.6(5) . . . . ?
O3 N3 O2 Eu1 -161.2(4) . . . . ?
O6 Eu1 O2 N3 -48.5(3) . . . . ?
O6 Eu1 O2 N3 171.6(3) 2_656 . . . ?
O1 Eu1 O2 N3 122.9(3) 2_656 . . . ?
O1 Eu1 O2 N3 -7.4(3) . . . . ?
O4 Eu1 O2 N3 -130.1(3) . . . . ?
O4 Eu1 O2 N3 -109.8(3) 2_656 . . . ?
O2 Eu1 O2 N3 60.3(3) 2_656 . . . ?
N1 Eu1 O2 N3 85.7(3) . . . . ?
N1 Eu1 O2 N3 35.9(3) 2_656 . . . ?
N3 Eu1 O2 N3 109.6(4) 2_656 . . . ?
O5 N4 O4 Eu1 180.0 . . . . ?
O4 N4 O4 Eu1 0.0 2_656 . . . ?
O6 Eu1 O4 N4 -81.3(2) . . . . ?
O6 Eu1 O4 N4 82.2(2) 2_656 . . . ?
O1 Eu1 O4 N4 155.0(2) 2_656 . . . ?
O1 Eu1 O4 N4 -34.1(3) . . . . ?
O4 Eu1 O4 N4 0.0 2_656 . . . ?
O2 Eu1 O4 N4 -156.4(2) 2_656 . . . ?
O2 Eu1 O4 N4 25.0(2) . . . . ?
N1 Eu1 O4 N4 114.6(2) . . . . ?
N1 Eu1 O4 N4 -135.83(18) 2_656 . . . ?
N3 Eu1 O4 N4 179.1(2) 2_656 . . . ?
N3 Eu1 O4 N4 -1.1(3) . . . . ?
N5 C8 O6 Eu1 -124.7(6) . . . . ?
O6 Eu1 O6 C8 94.0(6) 2_656 . . . ?
O1 Eu1 O6 C8 -164.2(6) 2_656 . . . ?
O1 Eu1 O6 C8 -24.2(6) . . . . ?
O4 Eu1 O6 C8 120.5(6) . . . . ?
O4 Eu1 O6 C8 67.5(6) 2_656 . . . ?
O2 Eu1 O6 C8 -165.1(6) 2_656 . . . ?
O2 Eu1 O6 C8 7.8(6) . . . . ?
N1 Eu1 O6 C8 -72.2(6) . . . . ?
N1 Eu1 O6 C8 -95.3(6) 2_656 . . . ?
N3 Eu1 O6 C8 -161.5(6) 2_656 . . . ?
N3 Eu1 O6 C8 -11.3(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.99
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         2.078
_refine_diff_density_min         -1.028
_refine_diff_density_rms         0.165
_exptl_crystal_recrystallization_method 'Layering DMF to Et2O'
####################################################################### 
# 
# 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_EuDPPZ
_database_code_depnum_ccdc_archive 'CCDC 1402313'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C80 H60 Eu N19 O11'
_chemical_formula_sum            'C80 H60 Eu N19 O11'
_chemical_formula_weight         1615.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_HALL  '-C 2yc'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   26.496(4)
_cell_length_b                   15.353(4)
_cell_length_c                   17.486(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.482(6)
_cell_angle_gamma                90.00
_cell_volume                     7016(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5127
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      25.44

_exptl_crystal_description       Block
_exptl_crystal_colour            Brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3296
_exptl_absorpt_coefficient_mu    0.974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8290
_exptl_absorpt_correction_T_max  0.9004
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26586
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0562
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.54
_diffrn_reflns_theta_max         26.00
_reflns_number_total             6892
_reflns_number_gt                5284
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II V2012.4-3'
_computing_cell_refinement       'Bruker APEX II V2012.4-3'
_computing_data_reduction        'Bruker APEX II V2012.4-3'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0615P)²+28.7544P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6892
_refine_ls_number_parameters     504
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0520
_refine_ls_wR_factor_ref         0.1445
_refine_ls_wR_factor_gt          0.1216
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.000
_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
C1 C 0.55743(17) 0.2965(3) 0.2312(3) 0.0336(10) Uani 1 1 d . . .
H1 H 0.5362 0.2922 0.1834 0.040 Uiso 1 1 calc R . .
C2 C 0.58932(17) 0.3684(3) 0.2457(3) 0.0359(11) Uani 1 1 d . . .
H2 H 0.5883 0.4122 0.2086 0.043 Uiso 1 1 calc R . .
C3 C 0.62241(18) 0.3749(3) 0.3149(3) 0.0348(11) Uani 1 1 d . . .
H3 H 0.6442 0.4225 0.3251 0.042 Uiso 1 1 calc R . .
C4 C 0.62251(16) 0.3082(3) 0.3698(3) 0.0317(10) Uani 1 1 d . . .
C5 C 0.65802(16) 0.3092(3) 0.4433(3) 0.0334(10) Uani 1 1 d . . .
C6 C 0.72470(17) 0.3715(4) 0.5255(3) 0.0395(12) Uani 1 1 d . . .
C7 C 0.7614(2) 0.4380(4) 0.5442(3) 0.0495(14) Uani 1 1 d . . .
H7 H 0.7628 0.4839 0.5100 0.059 Uiso 1 1 calc R . .
C8 C 0.7944(2) 0.4348(5) 0.6116(4) 0.0588(17) Uani 1 1 d . . .
H8 H 0.8188 0.4786 0.6226 0.071 Uiso 1 1 calc R . .
C9 C 0.7931(2) 0.3671(5) 0.6659(3) 0.0577(17) Uani 1 1 d . . .
H9 H 0.8160 0.3671 0.7124 0.069 Uiso 1 1 calc R . .
C10 C 0.75790(19) 0.3014(4) 0.6499(3) 0.0497(14) Uani 1 1 d . . .
H10 H 0.7571 0.2562 0.6851 0.060 Uiso 1 1 calc R . .
C11 C 0.72288(17) 0.3026(4) 0.5795(3) 0.0418(12) Uani 1 1 d . . .
C12 C 0.65628(17) 0.2406(3) 0.4975(3) 0.0360(11) Uani 1 1 d . . .
C13 C 0.61854(16) 0.1710(3) 0.4803(3) 0.0351(11) Uani 1 1 d . . .
C14 C 0.61524(19) 0.1033(3) 0.5332(3) 0.0423(12) Uani 1 1 d . . .
H14 H 0.6377 0.1007 0.5801 0.051 Uiso 1 1 calc R . .
C15 C 0.5781(2) 0.0411(4) 0.5141(3) 0.0504(14) Uani 1 1 d . . .
H15 H 0.5747 -0.0044 0.5480 0.060 Uiso 1 1 calc R . .
C16 C 0.5455(2) 0.0471(4) 0.4435(3) 0.0480(13) Uani 1 1 d . . .
H16 H 0.5199 0.0054 0.4321 0.058 Uiso 1 1 calc R . .
C17 C 0.58507(17) 0.1715(3) 0.4097(3) 0.0356(11) Uani 1 1 d . . .
C18 C 0.58805(16) 0.2396(3) 0.3524(3) 0.0312(10) Uani 1 1 d . . .
C19 C 0.5305(3) 0.5393(8) 0.3551(5) 0.100(3) Uani 1 1 d . . .
H19 H 0.5099 0.5547 0.3087 0.120 Uiso 1 1 calc R . .
C20 C 0.5712(4) 0.5931(6) 0.3808(5) 0.094(3) Uani 1 1 d . . .
H20 H 0.5789 0.6404 0.3516 0.113 Uiso 1 1 calc R . .
C21 C 0.6004(3) 0.5736(5) 0.4524(4) 0.0705(19) Uani 1 1 d . . .
H21 H 0.6277 0.6089 0.4731 0.085 Uiso 1 1 calc R . .
C22 C 0.5882(2) 0.5015(4) 0.4921(3) 0.0465(13) Uani 1 1 d . . .
C23 C 0.61617(19) 0.4793(3) 0.5689(3) 0.0442(13) Uani 1 1 d . . .
C24 C 0.6792(2) 0.5067(5) 0.6730(4) 0.0618(19) Uani 1 1 d . . .
C25 C 0.7210(2) 0.5603(6) 0.7095(5) 0.085(3) Uani 1 1 d . . .
H25 H 0.7314 0.6095 0.6852 0.102 Uiso 1 1 calc R . .
C26 C 0.7448(3) 0.5351(7) 0.7827(6) 0.099(4) Uani 1 1 d . . .
H26 H 0.7717 0.5686 0.8080 0.119 Uiso 1 1 calc R . .
C27 C 0.7302(4) 0.4625(8) 0.8196(5) 0.107(4) Uani 1 1 d . . .
H27 H 0.7479 0.4479 0.8683 0.128 Uiso 1 1 calc R . .
C28 C 0.6911(3) 0.4119(5) 0.7867(4) 0.080(3) Uani 1 1 d . . .
H28 H 0.6817 0.3632 0.8128 0.096 Uiso 1 1 calc R . .
C29 C 0.6638(2) 0.4335(5) 0.7113(4) 0.0576(16) Uani 1 1 d . . .
C30 C 0.60161(19) 0.4048(3) 0.6082(3) 0.0395(12) Uani 1 1 d . . .
C31 C 0.55937(19) 0.3495(3) 0.5705(3) 0.0445(13) Uani 1 1 d . . .
C32 C 0.5443(2) 0.2750(4) 0.6061(4) 0.0609(16) Uani 1 1 d . . .
H32 H 0.5603 0.2600 0.6557 0.073 Uiso 1 1 calc R . .
C33 C 0.5059(3) 0.2241(4) 0.5680(5) 0.074(2) Uani 1 1 d . . .
H33 H 0.4951 0.1744 0.5911 0.089 Uiso 1 1 calc R . .
C34 C 0.4836(3) 0.2484(5) 0.4949(5) 0.077(2) Uani 1 1 d . . .
H34 H 0.4581 0.2124 0.4691 0.092 Uiso 1 1 calc R . .
C35 C 0.5335(2) 0.3703(4) 0.4964(3) 0.0467(13) Uani 1 1 d . . .
C36 C 0.5466(2) 0.4485(4) 0.4578(3) 0.0481(14) Uani 1 1 d . . .
C37 C 0.6631(6) 0.8200(9) 0.4992(12) 0.208(10) Uani 1 1 d . . .
H37A H 0.6276 0.8191 0.5066 0.249 Uiso 1 1 calc R . .
H37B H 0.6743 0.8799 0.5078 0.249 Uiso 1 1 calc R . .
C38 C 0.6908(8) 0.7719(10) 0.5664(14) 0.37(2) Uani 1 1 d . . .
H38A H 0.7142 0.7317 0.5491 0.557 Uiso 1 1 calc R . .
H38B H 0.6667 0.7406 0.5914 0.557 Uiso 1 1 calc R . .
H38C H 0.7094 0.8123 0.6024 0.557 Uiso 1 1 calc R . .
C39 C 0.6298(6) 0.8453(9) 0.3644(13) 0.227(12) Uani 1 1 d . . .
H39A H 0.6290 0.9071 0.3757 0.272 Uiso 1 1 calc R . .
H39B H 0.5956 0.8233 0.3658 0.272 Uiso 1 1 calc R . .
C40 C 0.6377(5) 0.8382(8) 0.2878(12) 0.217(10) Uani 1 1 d . . .
H40A H 0.6646 0.8770 0.2792 0.325 Uiso 1 1 calc R . .
H40B H 0.6068 0.8532 0.2535 0.325 Uiso 1 1 calc R . .
H40C H 0.6471 0.7794 0.2778 0.325 Uiso 1 1 calc R . .
Eu1 Eu 0.5000 0.09686(2) 0.2500 0.03901(14) Uani 1 2 d S . .
N1 N 0.55590(14) 0.2330(2) 0.2835(2) 0.0329(9) Uani 1 1 d . . .
N2 N 0.54859(15) 0.1088(2) 0.3908(3) 0.0380(10) Uani 1 1 d . . .
N3 N 0.68847(14) 0.2371(3) 0.5649(2) 0.0400(10) Uani 1 1 d . . .
N4 N 0.69140(14) 0.3745(3) 0.4574(2) 0.0371(9) Uani 1 1 d . . .
N5 N 0.5000 -0.0940(4) 0.2500 0.059(2) Uani 1 2 d S . .
N6 N 0.59744(16) 0.0655(3) 0.1969(3) 0.0492(12) Uani 1 1 d . . .
N7 N 0.5176(2) 0.4685(5) 0.3892(3) 0.0729(17) Uani 1 1 d . . .
N8 N 0.49534(18) 0.3184(4) 0.4579(3) 0.0590(14) Uani 1 1 d . . .
N9 N 0.65473(17) 0.5302(3) 0.6008(3) 0.0543(12) Uani 1 1 d . . .
N10 N 0.62487(18) 0.3833(3) 0.6786(3) 0.0509(12) Uani 1 1 d . . .
O1 O 0.55977(13) 0.1034(2) 0.1536(2) 0.0436(9) Uani 1 1 d . . .
O2 O 0.59083(13) 0.0476(2) 0.2653(2) 0.0476(9) Uani 1 1 d . . .
O3 O 0.63686(14) 0.0485(3) 0.1723(2) 0.0653(12) Uani 1 1 d . . .
O4 O 0.49679(14) -0.0503(2) 0.3107(3) 0.0561(10) Uani 1 1 d . . .
O5 O 0.5000 -0.1739(4) 0.2500 0.081(2) Uani 1 2 d S . .
O6 O 0.6612(4) 0.8079(7) 0.4253(10) 0.257(10) Uani 1 1 d . . .


_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
C1 N1 1.342(6) . ?
C1 C2 1.388(6) . ?
C2 C3 1.377(7) . ?
C3 C4 1.403(7) . ?
C4 C18 1.394(6) . ?
C4 C5 1.463(6) . ?
C5 N4 1.333(6) . ?
C5 C12 1.423(7) . ?
C6 N4 1.362(6) . ?
C6 C7 1.410(7) . ?
C6 C11 1.424(8) . ?
C7 C8 1.347(8) . ?
C8 C9 1.413(9) . ?
C9 C10 1.371(8) . ?
C10 C11 1.414(7) . ?
C11 N3 1.354(6) . ?
C12 N3 1.337(6) . ?
C12 C13 1.461(7) . ?
C13 C17 1.396(6) . ?
C13 C14 1.404(7) . ?
C14 C15 1.373(7) . ?
C15 C16 1.388(7) . ?
C16 N2 1.333(7) . ?
C17 N2 1.366(6) . ?
C17 C18 1.458(7) . ?
C18 N1 1.361(6) . ?
C19 N7 1.313(11) . ?
C19 C20 1.373(13) . ?
C20 C21 1.391(11) . ?
C21 C22 1.373(9) . ?
C22 C36 1.420(8) . ?
C22 C23 1.464(8) . ?
C23 N9 1.333(7) . ?
C23 C30 1.420(8) . ?
C24 N9 1.369(8) . ?
C24 C29 1.404(10) . ?
C24 C25 1.441(9) . ?
C25 C26 1.386(12) . ?
C26 C27 1.373(13) . ?
C27 C28 1.347(12) . ?
C28 C29 1.435(8) . ?
C29 N10 1.337(8) . ?
C30 N10 1.325(7) . ?
C30 C31 1.471(7) . ?
C31 C32 1.391(8) . ?
C31 C35 1.399(8) . ?
C32 C33 1.367(9) . ?
C33 C34 1.368(11) . ?
C34 N8 1.319(9) . ?
C35 N8 1.374(7) . ?
C35 C36 1.447(9) . ?
C36 N7 1.350(7) . ?
C37 O6 1.30(2) . ?
C37 C38 1.48(2) . ?
C39 O6 1.37(2) . ?
C39 C40 1.39(2) . ?
Eu1 O2 2.495(3) 2_655 ?
Eu1 O2 2.495(3) . ?
Eu1 O1 2.498(4) 2_655 ?
Eu1 O1 2.498(4) . ?
Eu1 O4 2.504(4) . ?
Eu1 O4 2.504(4) 2_655 ?
Eu1 N1 2.573(4) 2_655 ?
Eu1 N1 2.573(4) . ?
Eu1 N2 2.590(4) . ?
Eu1 N2 2.590(4) 2_655 ?
Eu1 N6 2.924(5) 2_655 ?
N5 O5 1.228(8) . ?
N5 O4 1.270(5) 2_655 ?
N5 O4 1.270(5) . ?
N6 O3 1.222(6) . ?
N6 O2 1.267(6) . ?
N6 O1 1.288(5) . ?

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
N1 C1 C2 122.7(4) . . ?
C3 C2 C1 119.9(5) . . ?
C2 C3 C4 118.5(4) . . ?
C18 C4 C3 118.4(4) . . ?
C18 C4 C5 120.2(4) . . ?
C3 C4 C5 121.4(4) . . ?
N4 C5 C12 121.8(4) . . ?
N4 C5 C4 118.8(4) . . ?
C12 C5 C4 119.4(4) . . ?
N4 C6 C7 120.1(5) . . ?
N4 C6 C11 121.2(4) . . ?
C7 C6 C11 118.8(5) . . ?
C8 C7 C6 120.0(6) . . ?
C7 C8 C9 122.0(6) . . ?
C10 C9 C8 119.7(5) . . ?
C9 C10 C11 119.7(6) . . ?
N3 C11 C10 118.6(5) . . ?
N3 C11 C6 121.5(4) . . ?
C10 C11 C6 119.9(5) . . ?
N3 C12 C5 122.1(4) . . ?
N3 C12 C13 117.9(4) . . ?
C5 C12 C13 120.0(4) . . ?
C17 C13 C14 119.2(4) . . ?
C17 C13 C12 119.5(4) . . ?
C14 C13 C12 121.3(4) . . ?
C15 C14 C13 118.3(5) . . ?
C14 C15 C16 119.1(5) . . ?
N2 C16 C15 124.2(5) . . ?
N2 C17 C13 122.1(4) . . ?
N2 C17 C18 117.1(4) . . ?
C13 C17 C18 120.8(4) . . ?
N1 C18 C4 122.7(4) . . ?
N1 C18 C17 117.3(4) . . ?
C4 C18 C17 120.0(4) . . ?
N7 C19 C20 126.7(7) . . ?
C19 C20 C21 117.1(7) . . ?
C22 C21 C20 119.1(8) . . ?
C21 C22 C36 118.6(6) . . ?
C21 C22 C23 121.7(6) . . ?
C36 C22 C23 119.6(5) . . ?
N9 C23 C30 121.4(5) . . ?
N9 C23 C22 119.0(5) . . ?
C30 C23 C22 119.6(5) . . ?
N9 C24 C29 121.2(5) . . ?
N9 C24 C25 118.1(7) . . ?
C29 C24 C25 120.6(7) . . ?
C26 C25 C24 116.7(9) . . ?
C27 C26 C25 122.7(8) . . ?
C28 C27 C26 121.6(8) . . ?
C27 C28 C29 119.7(9) . . ?
N10 C29 C24 121.6(5) . . ?
N10 C29 C28 119.7(7) . . ?
C24 C29 C28 118.7(6) . . ?
N10 C30 C23 121.9(5) . . ?
N10 C30 C31 118.4(5) . . ?
C23 C30 C31 119.7(5) . . ?
C32 C31 C35 118.0(5) . . ?
C32 C31 C30 121.8(5) . . ?
C35 C31 C30 120.2(5) . . ?
C33 C32 C31 119.8(6) . . ?
C32 C33 C34 118.1(7) . . ?
N8 C34 C33 125.5(6) . . ?
N8 C35 C31 122.1(6) . . ?
N8 C35 C36 117.8(5) . . ?
C31 C35 C36 120.2(5) . . ?
N7 C36 C22 122.2(6) . . ?
N7 C36 C35 117.2(6) . . ?
C22 C36 C35 120.5(5) . . ?
O6 C37 C38 130.8(18) . . ?
O6 C39 C40 123.1(15) . . ?
O2 Eu1 O2 144.70(17) 2_655 . ?
O2 Eu1 O1 51.44(13) 2_655 2_655 ?
O2 Eu1 O1 130.36(12) . 2_655 ?
O2 Eu1 O1 130.36(12) 2_655 . ?
O2 Eu1 O1 51.44(13) . . ?
O1 Eu1 O1 175.40(15) 2_655 . ?
O2 Eu1 O4 70.86(12) 2_655 . ?
O2 Eu1 O4 77.33(13) . . ?
O1 Eu1 O4 71.37(12) 2_655 . ?
O1 Eu1 O4 113.07(13) . . ?
O2 Eu1 O4 77.32(13) 2_655 2_655 ?
O2 Eu1 O4 70.87(12) . 2_655 ?
O1 Eu1 O4 113.07(13) 2_655 2_655 ?
O1 Eu1 O4 71.37(12) . 2_655 ?
O4 Eu1 O4 51.0(2) . 2_655 ?
O2 Eu1 N1 73.32(11) 2_655 2_655 ?
O2 Eu1 N1 141.23(12) . 2_655 ?
O1 Eu1 N1 73.49(11) 2_655 2_655 ?
O1 Eu1 N1 102.65(12) . 2_655 ?
O4 Eu1 N1 140.46(12) . 2_655 ?
O4 Eu1 N1 134.04(12) 2_655 2_655 ?
O2 Eu1 N1 141.23(12) 2_655 . ?
O2 Eu1 N1 73.32(11) . . ?
O1 Eu1 N1 102.65(12) 2_655 . ?
O1 Eu1 N1 73.49(11) . . ?
O4 Eu1 N1 134.04(12) . . ?
O4 Eu1 N1 140.46(12) 2_655 . ?
N1 Eu1 N1 71.34(16) 2_655 . ?
O2 Eu1 N2 116.29(13) 2_655 . ?
O2 Eu1 N2 66.43(13) . . ?
O1 Eu1 N2 68.08(12) 2_655 . ?
O1 Eu1 N2 111.57(12) . . ?
O4 Eu1 N2 72.98(12) . . ?
O4 Eu1 N2 114.87(12) 2_655 . ?
N1 Eu1 N2 109.64(12) 2_655 . ?
N1 Eu1 N2 63.18(12) . . ?
O2 Eu1 N2 66.43(13) 2_655 2_655 ?
O2 Eu1 N2 116.29(13) . 2_655 ?
O1 Eu1 N2 111.57(12) 2_655 2_655 ?
O1 Eu1 N2 68.08(12) . 2_655 ?
O4 Eu1 N2 114.87(12) . 2_655 ?
O4 Eu1 N2 72.98(12) 2_655 2_655 ?
N1 Eu1 N2 63.18(12) 2_655 2_655 ?
N1 Eu1 N2 109.64(12) . 2_655 ?
N2 Eu1 N2 171.87(16) . 2_655 ?
O2 Eu1 N6 25.50(12) 2_655 2_655 ?
O2 Eu1 N6 143.40(12) . 2_655 ?
O1 Eu1 N6 25.99(13) 2_655 2_655 ?
O1 Eu1 N6 155.80(13) . 2_655 ?
O4 Eu1 N6 67.87(12) . 2_655 ?
O4 Eu1 N6 94.56(14) 2_655 2_655 ?
N1 Eu1 N6 72.59(12) 2_655 2_655 ?
N1 Eu1 N6 124.52(13) . 2_655 ?
N2 Eu1 N6 92.08(13) . 2_655 ?
N2 Eu1 N6 89.26(13) 2_655 2_655 ?
C1 N1 C18 117.7(4) . . ?
C1 N1 Eu1 121.1(3) . . ?
C18 N1 Eu1 121.0(3) . . ?
C16 N2 C17 117.1(4) . . ?
C16 N2 Eu1 121.9(3) . . ?
C17 N2 Eu1 120.1(3) . . ?
C12 N3 C11 116.6(4) . . ?
C5 N4 C6 116.8(4) . . ?
O5 N5 O4 121.8(3) . 2_655 ?
O5 N5 O4 121.8(3) . . ?
O4 N5 O4 116.3(6) 2_655 . ?
O3 N6 O2 123.0(5) . . ?
O3 N6 O1 121.0(5) . . ?
O2 N6 O1 116.0(4) . . ?
C19 N7 C36 116.1(7) . . ?
C34 N8 C35 116.5(6) . . ?
C23 N9 C24 116.5(5) . . ?
C30 N10 C29 117.5(6) . . ?
N6 O1 Eu1 95.8(3) . . ?
N6 O2 Eu1 96.5(3) . . ?
N5 O4 Eu1 96.3(4) . . ?
C37 O6 C39 129.3(16) . . ?

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
N1 C1 C2 C3 2.4(7) . . . . ?
C1 C2 C3 C4 -0.6(7) . . . . ?
C2 C3 C4 C18 -1.8(7) . . . . ?
C2 C3 C4 C5 177.6(4) . . . . ?
C18 C4 C5 N4 178.3(4) . . . . ?
C3 C4 C5 N4 -1.1(7) . . . . ?
C18 C4 C5 C12 -1.4(6) . . . . ?
C3 C4 C5 C12 179.2(4) . . . . ?
N4 C6 C7 C8 -179.9(5) . . . . ?
C11 C6 C7 C8 1.0(8) . . . . ?
C6 C7 C8 C9 -1.2(9) . . . . ?
C7 C8 C9 C10 1.1(9) . . . . ?
C8 C9 C10 C11 -0.8(8) . . . . ?
C9 C10 C11 N3 -180.0(5) . . . . ?
C9 C10 C11 C6 0.6(7) . . . . ?
N4 C6 C11 N3 0.8(7) . . . . ?
C7 C6 C11 N3 179.9(4) . . . . ?
N4 C6 C11 C10 -179.9(4) . . . . ?
C7 C6 C11 C10 -0.7(7) . . . . ?
N4 C5 C12 N3 -1.1(7) . . . . ?
C4 C5 C12 N3 178.6(4) . . . . ?
N4 C5 C12 C13 179.0(4) . . . . ?
C4 C5 C12 C13 -1.3(7) . . . . ?
N3 C12 C13 C17 -178.5(4) . . . . ?
C5 C12 C13 C17 1.3(7) . . . . ?
N3 C12 C13 C14 1.3(7) . . . . ?
C5 C12 C13 C14 -178.8(4) . . . . ?
C17 C13 C14 C15 -1.6(7) . . . . ?
C12 C13 C14 C15 178.5(5) . . . . ?
C13 C14 C15 C16 0.3(8) . . . . ?
C14 C15 C16 N2 1.8(9) . . . . ?
C14 C13 C17 N2 1.0(7) . . . . ?
C12 C13 C17 N2 -179.1(4) . . . . ?
C14 C13 C17 C18 -178.6(4) . . . . ?
C12 C13 C17 C18 1.3(7) . . . . ?
C3 C4 C18 N1 2.7(7) . . . . ?
C5 C4 C18 N1 -176.7(4) . . . . ?
C3 C4 C18 C17 -176.6(4) . . . . ?
C5 C4 C18 C17 4.0(6) . . . . ?
N2 C17 C18 N1 -2.9(6) . . . . ?
C13 C17 C18 N1 176.7(4) . . . . ?
N2 C17 C18 C4 176.4(4) . . . . ?
C13 C17 C18 C4 -4.0(7) . . . . ?
N7 C19 C20 C21 -3.7(13) . . . . ?
C19 C20 C21 C22 1.9(11) . . . . ?
C20 C21 C22 C36 1.0(9) . . . . ?
C20 C21 C22 C23 -177.6(6) . . . . ?
C21 C22 C23 N9 -0.6(8) . . . . ?
C36 C22 C23 N9 -179.2(5) . . . . ?
C21 C22 C23 C30 179.0(5) . . . . ?
C36 C22 C23 C30 0.4(7) . . . . ?
N9 C24 C25 C26 179.6(5) . . . . ?
C29 C24 C25 C26 0.8(8) . . . . ?
C24 C25 C26 C27 0.5(10) . . . . ?
C25 C26 C27 C28 -1.0(12) . . . . ?
C26 C27 C28 C29 0.4(11) . . . . ?
N9 C24 C29 N10 0.6(8) . . . . ?
C25 C24 C29 N10 179.5(5) . . . . ?
N9 C24 C29 C28 179.8(5) . . . . ?
C25 C24 C29 C28 -1.4(8) . . . . ?
C27 C28 C29 N10 180.0(6) . . . . ?
C27 C28 C29 C24 0.9(9) . . . . ?
N9 C23 C30 N10 1.3(7) . . . . ?
C22 C23 C30 N10 -178.3(4) . . . . ?
N9 C23 C30 C31 -179.0(4) . . . . ?
C22 C23 C30 C31 1.4(7) . . . . ?
N10 C30 C31 C32 -1.4(7) . . . . ?
C23 C30 C31 C32 178.9(5) . . . . ?
N10 C30 C31 C35 179.5(5) . . . . ?
C23 C30 C31 C35 -0.2(7) . . . . ?
C35 C31 C32 C33 1.1(8) . . . . ?
C30 C31 C32 C33 -178.0(5) . . . . ?
C31 C32 C33 C34 0.5(10) . . . . ?
C32 C33 C34 N8 -1.5(11) . . . . ?
C32 C31 C35 N8 -1.9(8) . . . . ?
C30 C31 C35 N8 177.2(5) . . . . ?
C32 C31 C35 C36 178.1(5) . . . . ?
C30 C31 C35 C36 -2.8(7) . . . . ?
C21 C22 C36 N7 -2.6(8) . . . . ?
C23 C22 C36 N7 176.0(5) . . . . ?
C21 C22 C36 C35 178.0(5) . . . . ?
C23 C22 C36 C35 -3.4(7) . . . . ?
N8 C35 C36 N7 5.2(7) . . . . ?
C31 C35 C36 N7 -174.8(5) . . . . ?
N8 C35 C36 C22 -175.4(5) . . . . ?
C31 C35 C36 C22 4.6(8) . . . . ?
C2 C1 N1 C18 -1.5(7) . . . . ?
C2 C1 N1 Eu1 -176.2(3) . . . . ?
C4 C18 N1 C1 -1.1(6) . . . . ?
C17 C18 N1 C1 178.3(4) . . . . ?
C4 C18 N1 Eu1 173.6(3) . . . . ?
C17 C18 N1 Eu1 -7.0(5) . . . . ?
O2 Eu1 N1 C1 -77.2(4) 2_655 . . . ?
O2 Eu1 N1 C1 111.8(4) . . . . ?
O1 Eu1 N1 C1 -119.5(3) 2_655 . . . ?
O1 Eu1 N1 C1 58.0(3) . . . . ?
O4 Eu1 N1 C1 164.3(3) . . . . ?
O4 Eu1 N1 C1 86.0(4) 2_655 . . . ?
N1 Eu1 N1 C1 -52.0(3) 2_655 . . . ?
N2 Eu1 N1 C1 -176.6(4) . . . . ?
N2 Eu1 N1 C1 -0.8(4) 2_655 . . . ?
N6 Eu1 N1 C1 -104.0(3) 2_655 . . . ?
O2 Eu1 N1 C18 108.2(3) 2_655 . . . ?
O2 Eu1 N1 C18 -62.7(3) . . . . ?
O1 Eu1 N1 C18 66.0(3) 2_655 . . . ?
O1 Eu1 N1 C18 -116.5(3) . . . . ?
O4 Eu1 N1 C18 -10.2(4) . . . . ?
O4 Eu1 N1 C18 -88.5(4) 2_655 . . . ?
N1 Eu1 N1 C18 133.5(4) 2_655 . . . ?
N2 Eu1 N1 C18 8.9(3) . . . . ?
N2 Eu1 N1 C18 -175.3(3) 2_655 . . . ?
N6 Eu1 N1 C18 81.5(3) 2_655 . . . ?
C15 C16 N2 C17 -2.5(8) . . . . ?
C15 C16 N2 Eu1 166.5(4) . . . . ?
C13 C17 N2 C16 1.1(7) . . . . ?
C18 C17 N2 C16 -179.3(4) . . . . ?
C13 C17 N2 Eu1 -168.2(3) . . . . ?
C18 C17 N2 Eu1 11.4(5) . . . . ?
O2 Eu1 N2 C16 44.4(4) 2_655 . . . ?
O2 Eu1 N2 C16 -96.6(4) . . . . ?
O1 Eu1 N2 C16 63.0(4) 2_655 . . . ?
O1 Eu1 N2 C16 -122.0(4) . . . . ?
O4 Eu1 N2 C16 -13.3(4) . . . . ?
O4 Eu1 N2 C16 -43.2(4) 2_655 . . . ?
N1 Eu1 N2 C16 125.0(4) 2_655 . . . ?
N1 Eu1 N2 C16 -179.1(4) . . . . ?
N2 Eu1 N2 C16 152.1(4) 2_655 . . . ?
N6 Eu1 N2 C16 52.8(4) 2_655 . . . ?
O2 Eu1 N2 C17 -146.9(3) 2_655 . . . ?
O2 Eu1 N2 C17 72.1(3) . . . . ?
O1 Eu1 N2 C17 -128.3(4) 2_655 . . . ?
O1 Eu1 N2 C17 46.7(4) . . . . ?
O4 Eu1 N2 C17 155.4(4) . . . . ?
O4 Eu1 N2 C17 125.5(3) 2_655 . . . ?
N1 Eu1 N2 C17 -66.3(4) 2_655 . . . ?
N1 Eu1 N2 C17 -10.4(3) . . . . ?
N2 Eu1 N2 C17 -39.2(3) 2_655 . . . ?
N6 Eu1 N2 C17 -138.5(3) 2_655 . . . ?
C5 C12 N3 C11 0.4(7) . . . . ?
C13 C12 N3 C11 -179.7(4) . . . . ?
C10 C11 N3 C12 -179.7(4) . . . . ?
C6 C11 N3 C12 -0.3(7) . . . . ?
C12 C5 N4 C6 1.5(6) . . . . ?
C4 C5 N4 C6 -178.2(4) . . . . ?
C7 C6 N4 C5 179.5(4) . . . . ?
C11 C6 N4 C5 -1.4(7) . . . . ?
C20 C19 N7 C36 2.2(12) . . . . ?
C22 C36 N7 C19 1.1(9) . . . . ?
C35 C36 N7 C19 -179.5(6) . . . . ?
C33 C34 N8 C35 0.8(10) . . . . ?
C31 C35 N8 C34 1.0(8) . . . . ?
C36 C35 N8 C34 -179.0(5) . . . . ?
C30 C23 N9 C24 -0.1(7) . . . . ?
C22 C23 N9 C24 179.5(4) . . . . ?
C29 C24 N9 C23 -0.9(7) . . . . ?
C25 C24 N9 C23 -179.7(5) . . . . ?
C23 C30 N10 C29 -1.5(7) . . . . ?
C31 C30 N10 C29 178.8(4) . . . . ?
C24 C29 N10 C30 0.6(8) . . . . ?
C28 C29 N10 C30 -178.5(5) . . . . ?
O3 N6 O1 Eu1 175.8(4) . . . . ?
O2 N6 O1 Eu1 -4.2(4) . . . . ?
O2 Eu1 O1 N6 -131.4(2) 2_655 . . . ?
O2 Eu1 O1 N6 2.5(2) . . . . ?
O1 Eu1 O1 N6 117.3(2) 2_655 . . . ?
O4 Eu1 O1 N6 -47.4(3) . . . . ?
O4 Eu1 O1 N6 -77.5(3) 2_655 . . . ?
N1 Eu1 O1 N6 149.9(2) 2_655 . . . ?
N1 Eu1 O1 N6 84.0(3) . . . . ?
N2 Eu1 O1 N6 32.6(3) . . . . ?
N2 Eu1 O1 N6 -156.2(3) 2_655 . . . ?
N6 Eu1 O1 N6 -134.5(4) 2_655 . . . ?
O3 N6 O2 Eu1 -175.8(4) . . . . ?
O1 N6 O2 Eu1 4.2(4) . . . . ?
O2 Eu1 O2 N6 105.4(3) 2_655 . . . ?
O1 Eu1 O2 N6 -177.0(2) 2_655 . . . ?
O1 Eu1 O2 N6 -2.5(2) . . . . ?
O4 Eu1 O2 N6 131.4(3) . . . . ?
O4 Eu1 O2 N6 78.5(3) 2_655 . . . ?
N1 Eu1 O2 N6 -59.5(3) 2_655 . . . ?
N1 Eu1 O2 N6 -84.4(3) . . . . ?
N2 Eu1 O2 N6 -151.9(3) . . . . ?
N2 Eu1 O2 N6 19.7(3) 2_655 . . . ?
N6 Eu1 O2 N6 149.5(3) 2_655 . . . ?
O5 N5 O4 Eu1 180.000(1) . . . . ?
O4 N5 O4 Eu1 0.0 2_655 . . . ?
O2 Eu1 O4 N5 89.0(2) 2_655 . . . ?
O2 Eu1 O4 N5 -75.5(2) . . . . ?
O1 Eu1 O4 N5 143.6(2) 2_655 . . . ?
O1 Eu1 O4 N5 -37.7(2) . . . . ?
O4 Eu1 O4 N5 0.0 2_655 . . . ?
N1 Eu1 O4 N5 115.1(2) 2_655 . . . ?
N1 Eu1 O4 N5 -126.70(19) . . . . ?
N2 Eu1 O4 N5 -144.4(2) . . . . ?
N2 Eu1 O4 N5 37.8(2) 2_655 . . . ?
N6 Eu1 O4 N5 116.1(2) 2_655 . . . ?
C38 C37 O6 C39 169.6(17) . . . . ?
C40 C39 O6 C37 168.2(18) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.513
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.112
####################################################################### 
# 
# 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_tbdpq
_database_code_depnum_ccdc_archive 'CCDC 1402314'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H22 Cl3 N6 O2 Tb'
_chemical_formula_sum            'C20 H22 Cl3 N6 O2 Tb'
_chemical_formula_weight         643.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_HALL  '-C 2yc'

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

_cell_length_a                   38.244(8)
_cell_length_b                   7.7857(16)
_cell_length_c                   17.690(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.67(3)
_cell_angle_gamma                90.00
_cell_volume                     5095.5(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Block
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.678
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2528
_exptl_absorpt_coefficient_mu    3.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5744
_exptl_absorpt_correction_T_max  0.6037
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17445
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_min       -39
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         26.00
_reflns_number_total             4974
_reflns_number_gt                4716
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II V2012.4-3'
_computing_cell_refinement       'Bruker APEX II V2012.4-3'
_computing_data_reduction        'Bruker APEX II V2012.4-3'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0349P)²+14.0889P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4974
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0249
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0667
_refine_ls_wR_factor_gt          0.0660
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_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
Tb1 Tb 0.125839(3) 0.120887(16) 0.101038(7) 0.01482(6) Uani 1 1 d . . .
Cl1 Cl 0.158897(19) -0.14442(8) 0.18040(4) 0.01938(14) Uani 1 1 d . . .
Cl2 Cl 0.07533(2) 0.08088(10) 0.18039(4) 0.02389(15) Uani 1 1 d . . .
Cl3 Cl 0.08745(2) 0.32565(11) -0.00881(4) 0.02953(17) Uani 1 1 d . . .
O1 O 0.09036(6) -0.0854(3) 0.01969(13) 0.0266(5) Uani 1 1 d . . .
O2 O 0.13706(6) 0.3506(3) 0.18332(13) 0.0233(4) Uani 1 1 d . . .
N1 N 0.15795(6) 0.0584(3) -0.00738(13) 0.0176(5) Uani 1 1 d . . .
N2 N 0.19533(6) 0.1893(3) 0.13046(12) 0.0165(5) Uani 1 1 d . . .
N3 N 0.26913(7) -0.0923(3) -0.07412(15) 0.0229(5) Uani 1 1 d . . .
N4 N 0.30842(7) 0.0344(3) 0.07205(14) 0.0223(5) Uani 1 1 d . . .
N5 N 0.04194(8) -0.2301(4) -0.05141(16) 0.0339(7) Uani 1 1 d . . .
N6 N 0.10464(6) 0.5467(3) 0.23229(13) 0.0184(5) Uani 1 1 d . . .
C1 C 0.13918(8) 0.0116(4) -0.07861(15) 0.0203(6) Uani 1 1 d . . .
H1 H 0.1136 0.0197 -0.0909 0.024 Uiso 1 1 calc R . .
C2 C 0.15530(8) -0.0488(4) -0.13601(16) 0.0217(6) Uani 1 1 d . . .
H2 H 0.1409 -0.0786 -0.1864 0.026 Uiso 1 1 calc R . .
C3 C 0.19235(8) -0.0646(4) -0.11854(16) 0.0212(6) Uani 1 1 d . . .
H3 H 0.2038 -0.1086 -0.1562 0.025 Uiso 1 1 calc R . .
C4 C 0.21301(8) -0.0146(3) -0.04410(15) 0.0178(5) Uani 1 1 d . . .
C5 C 0.25217(8) -0.0239(3) -0.02254(15) 0.0183(5) Uani 1 1 d . . .
C6 C 0.30493(9) -0.0944(4) -0.05229(19) 0.0262(7) Uani 1 1 d . . .
H6 H 0.3178 -0.1406 -0.0871 0.031 Uiso 1 1 calc R . .
C7 C 0.32446(8) -0.0311(4) 0.02014(18) 0.0243(6) Uani 1 1 d . . .
H7 H 0.3501 -0.0351 0.0326 0.029 Uiso 1 1 calc R . .
C8 C 0.27184(7) 0.0388(3) 0.05082(15) 0.0179(5) Uani 1 1 d . . .
C9 C 0.25275(8) 0.1129(3) 0.10476(16) 0.0164(6) Uani 1 1 d . . .
C10 C 0.27117(8) 0.1848(4) 0.17636(16) 0.0194(6) Uani 1 1 d . . .
H10 H 0.2968 0.1830 0.1923 0.023 Uiso 1 1 calc R . .
C11 C 0.25156(8) 0.2583(4) 0.22340(16) 0.0211(6) Uani 1 1 d . . .
H11 H 0.2634 0.3081 0.2722 0.025 Uiso 1 1 calc R . .
C12 C 0.21373(8) 0.2578(4) 0.19765(15) 0.0194(6) Uani 1 1 d . . .
H12 H 0.2004 0.3097 0.2302 0.023 Uiso 1 1 calc R . .
C13 C 0.21481(8) 0.1177(3) 0.08422(16) 0.0155(6) Uani 1 1 d . . .
C14 C 0.19444(7) 0.0496(3) 0.00912(15) 0.0159(5) Uani 1 1 d . . .
C15 C 0.05856(9) -0.1354(4) 0.0081(2) 0.0291(7) Uani 1 1 d . . .
H15 H 0.0454 -0.1027 0.0448 0.035 Uiso 1 1 calc R . .
C16 C 0.00551(11) -0.2946(6) -0.0587(3) 0.0543(12) Uani 1 1 d . . .
H16A H -0.0023 -0.3619 -0.1068 0.081 Uiso 1 1 calc R . .
H16B H -0.0110 -0.1977 -0.0604 0.081 Uiso 1 1 calc R . .
H16C H 0.0053 -0.3676 -0.0137 0.081 Uiso 1 1 calc R . .
C17 C 0.06056(12) -0.2843(5) -0.1107(2) 0.0450(10) Uani 1 1 d . . .
H17A H 0.0441 -0.3534 -0.1507 0.068 Uiso 1 1 calc R . .
H17B H 0.0818 -0.3531 -0.0858 0.068 Uiso 1 1 calc R . .
H17C H 0.0682 -0.1827 -0.1351 0.068 Uiso 1 1 calc R . .
C18 C 0.13219(8) 0.4465(4) 0.23680(16) 0.0210(6) Uani 1 1 d . . .
H18 H 0.1503 0.4456 0.2848 0.025 Uiso 1 1 calc R . .
C19 C 0.10275(9) 0.6608(4) 0.29678(18) 0.0265(6) Uani 1 1 d . . .
H19A H 0.0801 0.7262 0.2828 0.040 Uiso 1 1 calc R . .
H19B H 0.1233 0.7403 0.3071 0.040 Uiso 1 1 calc R . .
H19C H 0.1036 0.5924 0.3437 0.040 Uiso 1 1 calc R . .
C20 C 0.07568(9) 0.5633(5) 0.16077(19) 0.0350(8) Uani 1 1 d . . .
H20A H 0.0576 0.6448 0.1694 0.052 Uiso 1 1 calc R . .
H20B H 0.0643 0.4510 0.1465 0.052 Uiso 1 1 calc R . .
H20C H 0.0857 0.6052 0.1184 0.052 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O2 2.277(2) . ?
Tb1 O1 2.346(2) . ?
Tb1 N1 2.572(2) . ?
Tb1 N2 2.630(2) . ?
Tb1 Cl1 2.6338(8) . ?
Tb1 Cl3 2.6511(10) . ?
Tb1 Cl2 2.6779(10) . ?
O1 C15 1.244(4) . ?
O2 C18 1.256(4) . ?
N1 C1 1.333(3) . ?
N1 C14 1.353(4) . ?
N2 C12 1.330(3) . ?
N2 C13 1.358(4) . ?
N3 C6 1.325(4) . ?
N3 C5 1.355(4) . ?
N4 C7 1.329(4) . ?
N4 C8 1.354(4) . ?
N5 C15 1.310(4) . ?
N5 C16 1.456(5) . ?
N5 C17 1.471(5) . ?
N6 C18 1.297(4) . ?
N6 C20 1.461(4) . ?
N6 C19 1.462(4) . ?
C1 C2 1.396(4) . ?
C2 C3 1.377(4) . ?
C3 C4 1.408(4) . ?
C4 C14 1.407(4) . ?
C4 C5 1.451(4) . ?
C5 C8 1.412(4) . ?
C6 C7 1.399(4) . ?
C8 C9 1.459(4) . ?
C9 C10 1.401(4) . ?
C9 C13 1.404(4) . ?
C10 C11 1.378(4) . ?
C11 C12 1.402(4) . ?
C13 C14 1.459(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Tb1 O1 156.36(8) . . ?
O2 Tb1 N1 125.23(8) . . ?
O1 Tb1 N1 73.99(8) . . ?
O2 Tb1 N2 72.35(8) . . ?
O1 Tb1 N2 131.19(8) . . ?
N1 Tb1 N2 62.39(7) . . ?
O2 Tb1 Cl1 106.73(6) . . ?
O1 Tb1 Cl1 85.12(6) . . ?
N1 Tb1 Cl1 89.64(5) . . ?
N2 Tb1 Cl1 74.27(5) . . ?
O2 Tb1 Cl3 88.62(6) . . ?
O1 Tb1 Cl3 80.52(6) . . ?
N1 Tb1 Cl3 81.24(5) . . ?
N2 Tb1 Cl3 111.56(6) . . ?
Cl1 Tb1 Cl3 164.64(2) . . ?
O2 Tb1 Cl2 78.49(6) . . ?
O1 Tb1 Cl2 81.95(6) . . ?
N1 Tb1 Cl2 155.89(6) . . ?
N2 Tb1 Cl2 138.30(5) . . ?
Cl1 Tb1 Cl2 86.67(2) . . ?
Cl3 Tb1 Cl2 96.61(3) . . ?
C15 O1 Tb1 134.8(2) . . ?
C18 O2 Tb1 155.3(2) . . ?
C1 N1 C14 118.0(2) . . ?
C1 N1 Tb1 120.79(19) . . ?
C14 N1 Tb1 120.65(17) . . ?
C12 N2 C13 117.1(2) . . ?
C12 N2 Tb1 122.52(18) . . ?
C13 N2 Tb1 118.60(17) . . ?
C6 N3 C5 116.4(3) . . ?
C7 N4 C8 116.3(3) . . ?
C15 N5 C16 121.6(4) . . ?
C15 N5 C17 120.7(3) . . ?
C16 N5 C17 117.6(3) . . ?
C18 N6 C20 122.2(3) . . ?
C18 N6 C19 121.2(2) . . ?
C20 N6 C19 116.4(2) . . ?
N1 C1 C2 123.2(3) . . ?
C3 C2 C1 119.0(3) . . ?
C2 C3 C4 119.1(3) . . ?
C14 C4 C3 117.7(3) . . ?
C14 C4 C5 120.3(2) . . ?
C3 C4 C5 122.0(3) . . ?
N3 C5 C8 121.3(3) . . ?
N3 C5 C4 118.7(2) . . ?
C8 C5 C4 119.9(2) . . ?
N3 C6 C7 122.3(3) . . ?
N4 C7 C6 122.4(3) . . ?
N4 C8 C5 121.3(3) . . ?
N4 C8 C9 118.8(2) . . ?
C5 C8 C9 120.0(3) . . ?
C10 C9 C13 118.2(3) . . ?
C10 C9 C8 121.9(3) . . ?
C13 C9 C8 119.8(2) . . ?
C11 C10 C9 119.1(3) . . ?
C10 C11 C12 118.5(3) . . ?
N2 C12 C11 124.1(3) . . ?
N2 C13 C9 122.9(2) . . ?
N2 C13 C14 116.7(3) . . ?
C9 C13 C14 120.3(3) . . ?
N1 C14 C4 122.8(2) . . ?
N1 C14 C13 117.5(2) . . ?
C4 C14 C13 119.6(3) . . ?
O1 C15 N5 124.4(4) . . ?
O2 C18 N6 125.8(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Tb1 O1 C15 -13.5(4) . . . . ?
N1 Tb1 O1 C15 -160.8(3) . . . . ?
N2 Tb1 O1 C15 172.3(3) . . . . ?
Cl1 Tb1 O1 C15 108.2(3) . . . . ?
Cl3 Tb1 O1 C15 -77.3(3) . . . . ?
Cl2 Tb1 O1 C15 20.8(3) . . . . ?
O1 Tb1 O2 C18 35.5(6) . . . . ?
N1 Tb1 O2 C18 176.0(5) . . . . ?
N2 Tb1 O2 C18 -149.1(5) . . . . ?
Cl1 Tb1 O2 C18 -82.2(5) . . . . ?
Cl3 Tb1 O2 C18 97.7(5) . . . . ?
Cl2 Tb1 O2 C18 0.7(5) . . . . ?
O2 Tb1 N1 C1 -134.6(2) . . . . ?
O1 Tb1 N1 C1 30.0(2) . . . . ?
N2 Tb1 N1 C1 -172.6(2) . . . . ?
Cl1 Tb1 N1 C1 115.0(2) . . . . ?
Cl3 Tb1 N1 C1 -52.6(2) . . . . ?
Cl2 Tb1 N1 C1 34.0(3) . . . . ?
O2 Tb1 N1 C14 54.3(2) . . . . ?
O1 Tb1 N1 C14 -141.0(2) . . . . ?
N2 Tb1 N1 C14 16.36(18) . . . . ?
Cl1 Tb1 N1 C14 -56.02(19) . . . . ?
Cl3 Tb1 N1 C14 136.4(2) . . . . ?
Cl2 Tb1 N1 C14 -137.04(17) . . . . ?
O2 Tb1 N2 C12 30.2(2) . . . . ?
O1 Tb1 N2 C12 -152.3(2) . . . . ?
N1 Tb1 N2 C12 178.3(2) . . . . ?
Cl1 Tb1 N2 C12 -83.6(2) . . . . ?
Cl3 Tb1 N2 C12 111.4(2) . . . . ?
Cl2 Tb1 N2 C12 -17.6(2) . . . . ?
O2 Tb1 N2 C13 -165.3(2) . . . . ?
O1 Tb1 N2 C13 12.2(2) . . . . ?
N1 Tb1 N2 C13 -17.15(17) . . . . ?
Cl1 Tb1 N2 C13 80.89(18) . . . . ?
Cl3 Tb1 N2 C13 -84.10(18) . . . . ?
Cl2 Tb1 N2 C13 146.89(15) . . . . ?
C14 N1 C1 C2 1.3(4) . . . . ?
Tb1 N1 C1 C2 -170.0(2) . . . . ?
N1 C1 C2 C3 1.3(4) . . . . ?
C1 C2 C3 C4 -1.9(4) . . . . ?
C2 C3 C4 C14 0.0(4) . . . . ?
C2 C3 C4 C5 -178.5(3) . . . . ?
C6 N3 C5 C8 -1.0(4) . . . . ?
C6 N3 C5 C4 178.6(3) . . . . ?
C14 C4 C5 N3 177.6(2) . . . . ?
C3 C4 C5 N3 -4.0(4) . . . . ?
C14 C4 C5 C8 -2.8(4) . . . . ?
C3 C4 C5 C8 175.6(3) . . . . ?
C5 N3 C6 C7 0.5(4) . . . . ?
C8 N4 C7 C6 -0.7(4) . . . . ?
N3 C6 C7 N4 0.4(5) . . . . ?
C7 N4 C8 C5 0.2(4) . . . . ?
C7 N4 C8 C9 -178.6(2) . . . . ?
N3 C5 C8 N4 0.7(4) . . . . ?
C4 C5 C8 N4 -178.9(2) . . . . ?
N3 C5 C8 C9 179.5(2) . . . . ?
C4 C5 C8 C9 -0.1(4) . . . . ?
N4 C8 C9 C10 2.3(4) . . . . ?
C5 C8 C9 C10 -176.6(3) . . . . ?
N4 C8 C9 C13 -179.6(2) . . . . ?
C5 C8 C9 C13 1.6(4) . . . . ?
C13 C9 C10 C11 -0.5(4) . . . . ?
C8 C9 C10 C11 177.7(3) . . . . ?
C9 C10 C11 C12 0.1(4) . . . . ?
C13 N2 C12 C11 -0.8(4) . . . . ?
Tb1 N2 C12 C11 163.9(2) . . . . ?
C10 C11 C12 N2 0.6(4) . . . . ?
C12 N2 C13 C9 0.4(4) . . . . ?
Tb1 N2 C13 C9 -164.98(19) . . . . ?
C12 N2 C13 C14 -177.4(2) . . . . ?
Tb1 N2 C13 C14 17.3(3) . . . . ?
C10 C9 C13 N2 0.3(4) . . . . ?
C8 C9 C13 N2 -178.0(2) . . . . ?
C10 C9 C13 C14 177.9(2) . . . . ?
C8 C9 C13 C14 -0.3(4) . . . . ?
C1 N1 C14 C4 -3.3(4) . . . . ?
Tb1 N1 C14 C4 167.97(19) . . . . ?
C1 N1 C14 C13 173.8(2) . . . . ?
Tb1 N1 C14 C13 -14.9(3) . . . . ?
C3 C4 C14 N1 2.7(4) . . . . ?
C5 C4 C14 N1 -178.8(2) . . . . ?
C3 C4 C14 C13 -174.4(2) . . . . ?
C5 C4 C14 C13 4.1(4) . . . . ?
N2 C13 C14 N1 -2.0(3) . . . . ?
C9 C13 C14 N1 -179.8(2) . . . . ?
N2 C13 C14 C4 175.2(2) . . . . ?
C9 C13 C14 C4 -2.6(4) . . . . ?
Tb1 O1 C15 N5 165.9(2) . . . . ?
C16 N5 C15 O1 175.5(3) . . . . ?
C17 N5 C15 O1 -0.4(5) . . . . ?
Tb1 O2 C18 N6 -69.8(6) . . . . ?
C20 N6 C18 O2 -2.0(5) . . . . ?
C19 N6 C18 O2 -176.3(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.874
_refine_diff_density_min         -0.988
_refine_diff_density_rms         0.131

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 -0.166 0.250 123 27 ' '
2 0.000 0.165 0.750 123 27 ' '
3 0.500 0.334 0.250 123 27 ' '
4 0.500 -0.335 0.750 123 27 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_TbDPPZ
_database_code_depnum_ccdc_archive 'CCDC 1402315'
_audit_update_record             
;
2015-05-21 deposited with the CCDC.
2015-10-12 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_absolute_configuration rm
_chemical_formula_moiety         'C24 H24 Cl3 N6 O2 Tb'
_chemical_formula_sum            'C24 H24 Cl3 N6 O2 Tb'
_chemical_formula_weight         693.76

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '
_symmetry_space_group_name_HALL  '-P 1 '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.909(2)
_cell_length_b                   17.600(5)
_cell_length_c                   20.746(6)
_cell_angle_alpha                66.126(5)
_cell_angle_beta                 84.219(6)
_cell_angle_gamma                80.941(6)
_cell_volume                     2605.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2153
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      25.33

_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    3.056
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5801
_exptl_absorpt_correction_T_max  0.6571
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19998
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_sigmaI/netI    0.1327
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         26.00
_reflns_number_total             10038
_reflns_number_gt                6045
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX II V2012.4-3'
_computing_cell_refinement       'Bruker APEX II V2012.4-3'
_computing_data_reduction        'Bruker APEX II V2012.4-3'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

_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)+(0.0476P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10038
_refine_ls_number_parameters     651
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.1121
_refine_ls_R_factor_gt           0.0574
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1063
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.004
_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
C1 C 1.0689(12) 0.0904(6) 0.5178(5) 0.025(2) Uani 1 1 d . . .
H1 H 1.1108 0.0584 0.4907 0.029 Uiso 1 1 calc R . .
C2 C 1.1092(13) 0.0563(6) 0.5889(5) 0.026(3) Uani 1 1 d . . .
H2 H 1.1723 0.0022 0.6099 0.032 Uiso 1 1 calc R . .
C3 C 1.0533(13) 0.1048(5) 0.6278(5) 0.022(2) Uani 1 1 d . . .
H3 H 1.0815 0.0851 0.6758 0.026 Uiso 1 1 calc R . .
C4 C 0.9545(12) 0.1834(5) 0.5953(5) 0.016(2) Uani 1 1 d U . .
C5 C 0.8956(11) 0.2353(6) 0.6337(5) 0.020(2) Uani 1 1 d U . .
C6 C 0.8783(11) 0.2569(6) 0.7369(5) 0.016(2) Uani 1 1 d . . .
C7 C 0.9158(13) 0.2312(6) 0.8087(5) 0.025(2) Uani 1 1 d . . .
H7 H 0.9869 0.1800 0.8318 0.030 Uiso 1 1 calc R . .
C8 C 0.8483(13) 0.2811(6) 0.8452(5) 0.028(3) Uani 1 1 d . . .
H8 H 0.8740 0.2639 0.8932 0.034 Uiso 1 1 calc R . .
C9 C 0.7420(13) 0.3569(6) 0.8113(5) 0.026(2) Uani 1 1 d . . .
H9 H 0.6958 0.3898 0.8373 0.032 Uiso 1 1 calc R . .
C10 C 0.7038(13) 0.3844(7) 0.7417(5) 0.028(3) Uani 1 1 d . . .
H10 H 0.6331 0.4361 0.7197 0.034 Uiso 1 1 calc R . .
C11 C 0.7705(11) 0.3353(6) 0.7027(5) 0.020(2) Uani 1 1 d . . .
C12 C 0.7948(12) 0.3134(6) 0.6002(5) 0.021(2) Uani 1 1 d . . .
C13 C 0.7552(12) 0.3413(6) 0.5261(5) 0.017(2) Uani 1 1 d . . .
C14 C 0.6601(11) 0.4185(6) 0.4905(5) 0.022(2) Uani 1 1 d . . .
H14 H 0.6212 0.4548 0.5141 0.026 Uiso 1 1 calc R . .
C15 C 0.6221(11) 0.4424(5) 0.4204(5) 0.016(2) Uani 1 1 d . . .
H15 H 0.5562 0.4944 0.3950 0.019 Uiso 1 1 calc R . .
C16 C 0.6854(12) 0.3863(6) 0.3893(5) 0.022(2) Uani 1 1 d . . .
H16 H 0.6608 0.4024 0.3413 0.027 Uiso 1 1 calc R . .
C17 C 0.8133(11) 0.2902(5) 0.4895(5) 0.0097(19) Uani 1 1 d U . .
C18 C 0.9189(11) 0.2101(6) 0.5236(5) 0.021(2) Uani 1 1 d . . .
C19 C 1.2554(13) 0.1195(6) 0.3242(6) 0.027(3) Uani 1 1 d . . .
H19 H 1.2554 0.1657 0.2799 0.032 Uiso 1 1 calc R . .
C20 C 1.3868(13) -0.0154(6) 0.4006(5) 0.029(3) Uani 1 1 d . . .
H20A H 1.4646 -0.0069 0.4303 0.044 Uiso 1 1 calc R . .
H20B H 1.4309 -0.0664 0.3928 0.044 Uiso 1 1 calc R . .
H20C H 1.2729 -0.0212 0.4242 0.044 Uiso 1 1 calc R . .
C21 C 1.5151(12) 0.0617(6) 0.2811(5) 0.028(3) Uani 1 1 d . . .
H21A H 1.4844 0.1092 0.2368 0.041 Uiso 1 1 calc R . .
H21B H 1.5367 0.0099 0.2730 0.041 Uiso 1 1 calc R . .
H21C H 1.6186 0.0702 0.2984 0.041 Uiso 1 1 calc R . .
C22 C 0.5723(13) 0.2970(6) 0.2451(5) 0.024(2) Uani 1 1 d . . .
H22 H 0.5772 0.2415 0.2478 0.029 Uiso 1 1 calc R . .
C23 C 0.4480(13) 0.4422(6) 0.1930(5) 0.027(3) Uani 1 1 d . . .
H23A H 0.3295 0.4567 0.2072 0.041 Uiso 1 1 calc R . .
H23B H 0.4715 0.4797 0.1440 0.041 Uiso 1 1 calc R . .
H23C H 0.5264 0.4484 0.2238 0.041 Uiso 1 1 calc R . .
C24 C 0.3759(12) 0.3377(6) 0.1514(5) 0.023(2) Uani 1 1 d U . .
H24A H 0.4043 0.2783 0.1596 0.035 Uiso 1 1 calc R . .
H24B H 0.4063 0.3722 0.1023 0.035 Uiso 1 1 calc R . .
H24C H 0.2527 0.3498 0.1605 0.035 Uiso 1 1 calc R . .
C25 C 0.2029(13) 0.3994(6) 0.8384(5) 0.026(2) Uani 1 1 d . . .
H25 H 0.1887 0.4163 0.8769 0.031 Uiso 1 1 calc R . .
C26 C 0.1351(13) 0.4545(6) 0.7745(5) 0.026(2) Uani 1 1 d . . .
H26 H 0.0778 0.5080 0.7698 0.031 Uiso 1 1 calc R . .
C27 C 0.1506(12) 0.4319(6) 0.7183(5) 0.025(2) Uani 1 1 d . . .
H27 H 0.0993 0.4678 0.6751 0.030 Uiso 1 1 calc R . .
C28 C 0.2434(11) 0.3548(6) 0.7259(5) 0.015(2) Uani 1 1 d U . .
C29 C 0.2754(12) 0.3291(6) 0.6666(5) 0.021(2) Uani 1 1 d . . .
C30 C 0.2388(12) 0.3520(6) 0.5507(5) 0.021(2) Uani 1 1 d . . .
C31 C 0.1699(12) 0.4019(6) 0.4835(5) 0.0224(16) Uani 1 1 d . . .
H31 H 0.0990 0.4531 0.4767 0.027 Uiso 1 1 calc R . .
C32 C 0.2036(12) 0.3775(6) 0.4293(5) 0.0224(16) Uani 1 1 d . . .
H32 H 0.1591 0.4120 0.3844 0.027 Uiso 1 1 calc R . .
C33 C 0.3069(13) 0.2993(6) 0.4400(5) 0.027(2) Uani 1 1 d . . .
H33 H 0.3289 0.2820 0.4018 0.032 Uiso 1 1 calc R . .
C34 C 0.3739(12) 0.2493(6) 0.5030(5) 0.022(2) Uani 1 1 d . . .
H34 H 0.4423 0.1978 0.5086 0.027 Uiso 1 1 calc R . .
C35 C 0.3421(12) 0.2739(6) 0.5602(5) 0.019(2) Uani 1 1 d . . .
C36 C 0.3773(12) 0.2508(6) 0.6755(5) 0.022(2) Uani 1 1 d . . .
C37 C 0.4457(11) 0.1999(6) 0.7440(5) 0.013(2) Uani 1 1 d . . .
C38 C 0.5573(12) 0.1227(6) 0.7557(5) 0.024(2) Uani 1 1 d . . .
H38 H 0.5874 0.1047 0.7181 0.029 Uiso 1 1 calc R . .
C39 C 0.6189(12) 0.0758(6) 0.8208(5) 0.024(2) Uani 1 1 d . . .
H39 H 0.6896 0.0240 0.8296 0.029 Uiso 1 1 calc R . .
C40 C 0.5771(13) 0.1047(6) 0.8748(6) 0.030(3) Uani 1 1 d . . .
H40 H 0.6212 0.0712 0.9200 0.036 Uiso 1 1 calc R . .
C41 C 0.4165(12) 0.2218(6) 0.8018(5) 0.023(2) Uani 1 1 d . . .
C42 C 0.3106(11) 0.3034(6) 0.7916(5) 0.018(2) Uani 1 1 d . . .
C43 C 0.0447(13) 0.3175(6) 1.0396(6) 0.027(3) Uani 1 1 d . . .
H43 H 0.0831 0.2796 1.0847 0.033 Uiso 1 1 calc R . .
C44 C -0.1442(13) 0.4417(6) 0.9701(5) 0.031(3) Uani 1 1 d . . .
H44A H -0.0811 0.4310 0.9308 0.046 Uiso 1 1 calc R . .
H44B H -0.1336 0.4986 0.9651 0.046 Uiso 1 1 calc R . .
H44C H -0.2654 0.4361 0.9696 0.046 Uiso 1 1 calc R . .
C45 C -0.1552(14) 0.3886(7) 1.1004(6) 0.038(3) Uani 1 1 d . . .
H45A H -0.1036 0.3430 1.1419 0.057 Uiso 1 1 calc R . .
H45B H -0.2780 0.3851 1.1015 0.057 Uiso 1 1 calc R . .
H45C H -0.1390 0.4425 1.1006 0.057 Uiso 1 1 calc R . .
C46 C 0.6885(13) 0.0756(6) 1.0518(6) 0.030(3) Uani 1 1 d . . .
H46 H 0.6817 0.0191 1.0598 0.036 Uiso 1 1 calc R . .
C47 C 0.8028(16) 0.1720(7) 1.0832(6) 0.052(4) Uani 1 1 d . . .
H47A H 0.7118 0.2107 1.0533 0.077 Uiso 1 1 calc R . .
H47B H 0.9147 0.1869 1.0608 0.077 Uiso 1 1 calc R . .
H47C H 0.7918 0.1757 1.1293 0.077 Uiso 1 1 calc R . .
C48 C 0.8948(15) 0.0197(7) 1.1440(6) 0.049(4) Uani 1 1 d . . .
H48A H 0.8685 -0.0341 1.1467 0.074 Uiso 1 1 calc R . .
H48B H 0.8720 0.0227 1.1902 0.074 Uiso 1 1 calc R . .
H48C H 1.0159 0.0248 1.1297 0.074 Uiso 1 1 calc R . .
Cl1 Cl 1.0799(3) 0.33611(15) 0.28787(13) 0.0255(6) Uani 1 1 d . . .
Cl2 Cl 0.6401(3) 0.12566(15) 0.42123(13) 0.0239(6) Uani 1 1 d . . .
Cl3 Cl 0.8997(3) 0.16501(17) 0.24940(14) 0.0306(6) Uani 1 1 d . . .
Cl4 Cl 0.1476(3) 0.11733(16) 0.96751(14) 0.0320(7) Uani 1 1 d . . .
Cl5 Cl 0.4952(3) 0.34762(16) 0.96893(13) 0.0314(6) Uani 1 1 d . . .
Cl6 Cl 0.3175(3) 0.15268(15) 1.11384(13) 0.0276(6) Uani 1 1 d . . .
N1 N 0.9767(10) 0.1638(5) 0.4852(4) 0.0166(18) Uani 1 1 d . . .
N2 N 0.7771(9) 0.3122(4) 0.4208(4) 0.0154(17) Uani 1 1 d . . .
N3 N 0.9382(10) 0.2088(5) 0.7017(4) 0.0193(18) Uani 1 1 d . . .
N4 N 0.7306(10) 0.3631(5) 0.6343(4) 0.0204(19) Uani 1 1 d . . .
N5 N 1.3749(10) 0.0558(5) 0.3334(4) 0.0226(19) Uani 1 1 d . . .
N6 N 0.4726(10) 0.3567(5) 0.1990(4) 0.0213(19) Uani 1 1 d . . .
N7 N 0.2876(10) 0.3236(5) 0.8484(4) 0.025(2) Uani 1 1 d . . .
N8 N 0.4792(11) 0.1764(5) 0.8665(4) 0.027(2) Uani 1 1 d . . .
N9 N 0.2050(10) 0.3787(5) 0.6053(4) 0.0198(19) Uani 1 1 d . . .
N10 N 0.4132(10) 0.2238(5) 0.6229(4) 0.0200(19) Uani 1 1 d . . .
N11 N -0.0735(10) 0.3813(5) 1.0366(4) 0.026(2) Uani 1 1 d . . .
N12 N 0.7880(11) 0.0877(5) 1.0922(4) 0.031(2) Uani 1 1 d . . .
O1 O 1.1415(8) 0.1243(4) 0.3692(3) 0.0222(16) Uani 1 1 d . . .
O2 O 0.6616(8) 0.3091(4) 0.2859(3) 0.0233(16) Uani 1 1 d . . .
O3 O 0.1088(8) 0.3039(4) 0.9873(3) 0.0235(16) Uani 1 1 d . . .
O4 O 0.6026(9) 0.1299(4) 1.0044(4) 0.0311(18) Uani 1 1 d . . .
Tb1 Tb 0.88745(6) 0.21534(3) 0.35548(2) 0.01882(14) Uani 1 1 d . . .
Tb2 Tb 0.35707(6) 0.21648(3) 0.97337(3) 0.02293(15) Uani 1 1 d . . .


_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
C1 N1 1.324(11) . ?
C1 C2 1.399(12) . ?
C1 H1 0.9500 . ?
C2 C3 1.393(12) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(12) . ?
C3 H3 0.9500 . ?
C4 C18 1.410(12) . ?
C4 C5 1.438(12) . ?
C5 N3 1.353(11) . ?
C5 C12 1.415(13) . ?
C6 N3 1.335(11) . ?
C6 C7 1.418(12) . ?
C6 C11 1.447(12) . ?
C7 C8 1.392(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(13) . ?
C8 H8 0.9500 . ?
C9 C10 1.375(13) . ?
C9 H9 0.9500 . ?
C10 C11 1.420(13) . ?
C10 H10 0.9500 . ?
C11 N4 1.353(11) . ?
C12 N4 1.348(11) . ?
C12 C13 1.462(12) . ?
C13 C14 1.391(12) . ?
C13 C17 1.397(11) . ?
C14 C15 1.392(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(12) . ?
C15 H15 0.9500 . ?
C16 N2 1.327(11) . ?
C16 H16 0.9500 . ?
C17 N2 1.365(10) . ?
C17 C18 1.458(12) . ?
C18 N1 1.357(11) . ?
C19 O1 1.249(11) . ?
C19 N5 1.311(12) . ?
C19 H19 0.9500 . ?
C20 N5 1.448(11) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 N5 1.455(11) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 O2 1.255(10) . ?
C22 N6 1.312(11) . ?
C22 H22 0.9500 . ?
C23 N6 1.443(11) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 N6 1.474(11) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 N7 1.340(12) . ?
C25 C26 1.388(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.364(13) . ?
C26 H26 0.9500 . ?
C27 C28 1.394(12) . ?
C27 H27 0.9500 . ?
C28 C42 1.397(12) . ?
C28 C29 1.461(12) . ?
C29 N9 1.335(11) . ?
C29 C36 1.434(13) . ?
C30 N9 1.379(12) . ?
C30 C31 1.423(13) . ?
C30 C35 1.434(13) . ?
C31 C32 1.346(12) . ?
C31 H31 0.9500 . ?
C32 C33 1.431(13) . ?
C32 H32 0.9500 . ?
C33 C34 1.351(13) . ?
C33 H33 0.9500 . ?
C34 C35 1.408(12) . ?
C34 H34 0.9500 . ?
C35 N10 1.360(11) . ?
C36 N10 1.344(11) . ?
C36 C37 1.445(13) . ?
C37 C41 1.389(12) . ?
C37 C38 1.443(12) . ?
C38 C39 1.360(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(13) . ?
C39 H39 0.9500 . ?
C40 N8 1.328(12) . ?
C40 H40 0.9500 . ?
C41 N8 1.352(12) . ?
C41 C42 1.490(12) . ?
C42 N7 1.350(11) . ?
C43 O3 1.246(11) . ?
C43 N11 1.328(12) . ?
C43 H43 0.9500 . ?
C44 N11 1.459(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 N11 1.457(12) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 O4 1.229(11) . ?
C46 N12 1.303(12) . ?
C46 H46 0.9500 . ?
C47 N12 1.441(13) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 N12 1.457(12) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
Cl1 Tb1 2.642(2) . ?
Cl2 Tb1 2.621(3) . ?
Cl3 Tb1 2.673(3) . ?
Cl4 Tb2 2.632(3) . ?
Cl5 Tb2 2.671(3) . ?
Cl6 Tb2 2.670(3) . ?
N1 Tb1 2.603(7) . ?
N2 Tb1 2.582(7) . ?
N7 Tb2 2.566(8) . ?
N8 Tb2 2.640(8) . ?
O1 Tb1 2.328(6) . ?
O2 Tb1 2.378(6) . ?
O3 Tb2 2.367(6) . ?
O4 Tb2 2.244(6) . ?

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
N1 C1 C2 125.1(9) . . ?
N1 C1 H1 117.5 . . ?
C2 C1 H1 117.5 . . ?
C3 C2 C1 117.3(9) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 119.5(8) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C18 C4 C3 117.8(8) . . ?
C18 C4 C5 121.2(9) . . ?
C3 C4 C5 120.9(8) . . ?
N3 C5 C12 120.8(9) . . ?
N3 C5 C4 119.4(9) . . ?
C12 C5 C4 119.8(9) . . ?
N3 C6 C7 120.7(9) . . ?
N3 C6 C11 120.2(8) . . ?
C7 C6 C11 119.0(8) . . ?
C8 C7 C6 119.9(9) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C9 120.4(9) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 121.5(9) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 119.7(10) . . ?
C9 C10 H10 120.1 . . ?
C11 C10 H10 120.1 . . ?
N4 C11 C10 118.9(9) . . ?
N4 C11 C6 121.7(8) . . ?
C10 C11 C6 119.4(8) . . ?
N4 C12 C5 122.4(9) . . ?
N4 C12 C13 118.1(9) . . ?
C5 C12 C13 119.5(9) . . ?
C14 C13 C17 118.5(8) . . ?
C14 C13 C12 121.4(9) . . ?
C17 C13 C12 120.1(8) . . ?
C13 C14 C15 119.9(9) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C16 C15 C14 116.7(9) . . ?
C16 C15 H15 121.7 . . ?
C14 C15 H15 121.7 . . ?
N2 C16 C15 125.8(9) . . ?
N2 C16 H16 117.1 . . ?
C15 C16 H16 117.1 . . ?
N2 C17 C13 122.6(8) . . ?
N2 C17 C18 116.8(7) . . ?
C13 C17 C18 120.6(8) . . ?
N1 C18 C4 122.8(9) . . ?
N1 C18 C17 118.5(8) . . ?
C4 C18 C17 118.8(8) . . ?
O1 C19 N5 125.2(10) . . ?
O1 C19 H19 117.4 . . ?
N5 C19 H19 117.4 . . ?
N5 C20 H20A 109.5 . . ?
N5 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
N5 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N5 C21 H21A 109.5 . . ?
N5 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N5 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O2 C22 N6 123.6(9) . . ?
O2 C22 H22 118.2 . . ?
N6 C22 H22 118.2 . . ?
N6 C23 H23A 109.5 . . ?
N6 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
N6 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
N6 C24 H24A 109.5 . . ?
N6 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N6 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N7 C25 C26 123.0(9) . . ?
N7 C25 H25 118.5 . . ?
C26 C25 H25 118.5 . . ?
C27 C26 C25 120.1(9) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 118.4(9) . . ?
C26 C27 H27 120.8 . . ?
C28 C27 H27 120.8 . . ?
C27 C28 C42 118.1(9) . . ?
C27 C28 C29 121.3(9) . . ?
C42 C28 C29 120.5(9) . . ?
N9 C29 C36 121.2(9) . . ?
N9 C29 C28 118.8(9) . . ?
C36 C29 C28 120.0(9) . . ?
N9 C30 C31 120.2(9) . . ?
N9 C30 C35 121.3(9) . . ?
C31 C30 C35 118.6(9) . . ?
C32 C31 C30 121.0(9) . . ?
C32 C31 H31 119.5 . . ?
C30 C31 H31 119.5 . . ?
C31 C32 C33 119.5(9) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C34 C33 C32 121.7(9) . . ?
C34 C33 H33 119.1 . . ?
C32 C33 H33 119.1 . . ?
C33 C34 C35 119.9(9) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
N10 C35 C34 119.2(9) . . ?
N10 C35 C30 121.4(8) . . ?
C34 C35 C30 119.3(9) . . ?
N10 C36 C29 123.0(9) . . ?
N10 C36 C37 119.2(8) . . ?
C29 C36 C37 117.8(8) . . ?
C41 C37 C38 115.2(8) . . ?
C41 C37 C36 123.9(8) . . ?
C38 C37 C36 120.9(8) . . ?
C39 C38 C37 119.6(9) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
C38 C39 C40 119.2(9) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
N8 C40 C39 123.8(10) . . ?
N8 C40 H40 118.1 . . ?
C39 C40 H40 118.1 . . ?
N8 C41 C37 125.7(9) . . ?
N8 C41 C42 116.7(9) . . ?
C37 C41 C42 117.6(9) . . ?
N7 C42 C28 123.6(8) . . ?
N7 C42 C41 116.1(8) . . ?
C28 C42 C41 120.3(9) . . ?
O3 C43 N11 124.6(10) . . ?
O3 C43 H43 117.7 . . ?
N11 C43 H43 117.7 . . ?
N11 C44 H44A 109.5 . . ?
N11 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N11 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
N11 C45 H45A 109.5 . . ?
N11 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
N11 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O4 C46 N12 126.7(9) . . ?
O4 C46 H46 116.7 . . ?
N12 C46 H46 116.7 . . ?
N12 C47 H47A 109.5 . . ?
N12 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
N12 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
N12 C48 H48A 109.5 . . ?
N12 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
N12 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C1 N1 C18 117.5(8) . . ?
C1 N1 Tb1 122.4(6) . . ?
C18 N1 Tb1 120.0(6) . . ?
C16 N2 C17 116.5(8) . . ?
C16 N2 Tb1 122.1(6) . . ?
C17 N2 Tb1 121.4(5) . . ?
C6 N3 C5 118.4(8) . . ?
C12 N4 C11 116.4(8) . . ?
C19 N5 C20 120.5(9) . . ?
C19 N5 C21 120.3(9) . . ?
C20 N5 C21 118.4(8) . . ?
C22 N6 C23 122.9(8) . . ?
C22 N6 C24 120.2(8) . . ?
C23 N6 C24 116.9(8) . . ?
C25 N7 C42 116.5(8) . . ?
C25 N7 Tb2 120.3(6) . . ?
C42 N7 Tb2 122.5(6) . . ?
C40 N8 C41 116.4(9) . . ?
C40 N8 Tb2 122.9(7) . . ?
C41 N8 Tb2 119.5(6) . . ?
C29 N9 C30 116.8(8) . . ?
C36 N10 C35 116.2(8) . . ?
C43 N11 C45 121.5(9) . . ?
C43 N11 C44 121.9(9) . . ?
C45 N11 C44 116.1(8) . . ?
C46 N12 C47 119.3(9) . . ?
C46 N12 C48 123.0(9) . . ?
C47 N12 C48 117.6(9) . . ?
C19 O1 Tb1 129.8(6) . . ?
C22 O2 Tb1 127.6(6) . . ?
C43 O3 Tb2 131.5(7) . . ?
C46 O4 Tb2 147.8(7) . . ?
O1 Tb1 O2 152.0(2) . . ?
O1 Tb1 N2 128.9(2) . . ?
O2 Tb1 N2 75.8(2) . . ?
O1 Tb1 N1 71.9(2) . . ?
O2 Tb1 N1 136.1(2) . . ?
N2 Tb1 N1 63.3(2) . . ?
O1 Tb1 Cl2 107.80(17) . . ?
O2 Tb1 Cl2 83.28(17) . . ?
N2 Tb1 Cl2 87.92(17) . . ?
N1 Tb1 Cl2 80.11(17) . . ?
O1 Tb1 Cl1 85.75(17) . . ?
O2 Tb1 Cl1 85.78(17) . . ?
N2 Tb1 Cl1 81.24(17) . . ?
N1 Tb1 Cl1 102.32(17) . . ?
Cl2 Tb1 Cl1 166.19(8) . . ?
O1 Tb1 Cl3 75.42(16) . . ?
O2 Tb1 Cl3 78.71(16) . . ?
N2 Tb1 Cl3 154.44(17) . . ?
N1 Tb1 Cl3 141.61(17) . . ?
Cl2 Tb1 Cl3 91.47(8) . . ?
Cl1 Tb1 Cl3 94.63(8) . . ?
O4 Tb2 O3 156.7(2) . . ?
O4 Tb2 N7 125.6(3) . . ?
O3 Tb2 N7 74.6(2) . . ?
O4 Tb2 Cl4 102.55(19) . . ?
O3 Tb2 Cl4 86.62(17) . . ?
N7 Tb2 Cl4 91.93(18) . . ?
O4 Tb2 N8 71.4(3) . . ?
O3 Tb2 N8 131.8(2) . . ?
N7 Tb2 N8 62.2(3) . . ?
Cl4 Tb2 N8 75.18(18) . . ?
O4 Tb2 Cl6 78.71(19) . . ?
O3 Tb2 Cl6 80.01(16) . . ?
N7 Tb2 Cl6 154.34(19) . . ?
Cl4 Tb2 Cl6 89.86(8) . . ?
N8 Tb2 Cl6 142.33(19) . . ?
O4 Tb2 Cl5 92.87(19) . . ?
O3 Tb2 Cl5 79.12(17) . . ?
N7 Tb2 Cl5 78.71(18) . . ?
Cl4 Tb2 Cl5 164.57(9) . . ?
N8 Tb2 Cl5 110.23(18) . . ?
Cl6 Tb2 Cl5 93.38(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
N1 C1 C2 C3 -2.5(16) . . . . ?
C1 C2 C3 C4 2.4(15) . . . . ?
C2 C3 C4 C18 -1.0(14) . . . . ?
C2 C3 C4 C5 -179.6(9) . . . . ?
C18 C4 C5 N3 -177.5(8) . . . . ?
C3 C4 C5 N3 1.1(13) . . . . ?
C18 C4 C5 C12 2.3(13) . . . . ?
C3 C4 C5 C12 -179.2(9) . . . . ?
N3 C6 C7 C8 -178.2(9) . . . . ?
C11 C6 C7 C8 0.4(14) . . . . ?
C6 C7 C8 C9 0.3(15) . . . . ?
C7 C8 C9 C10 -0.9(15) . . . . ?
C8 C9 C10 C11 0.8(15) . . . . ?
C9 C10 C11 N4 179.6(9) . . . . ?
C9 C10 C11 C6 -0.1(14) . . . . ?
N3 C6 C11 N4 -1.5(14) . . . . ?
C7 C6 C11 N4 179.9(9) . . . . ?
N3 C6 C11 C10 178.1(9) . . . . ?
C7 C6 C11 C10 -0.5(13) . . . . ?
N3 C5 C12 N4 -2.9(14) . . . . ?
C4 C5 C12 N4 177.4(8) . . . . ?
N3 C5 C12 C13 178.3(8) . . . . ?
C4 C5 C12 C13 -1.5(13) . . . . ?
N4 C12 C13 C14 2.7(14) . . . . ?
C5 C12 C13 C14 -178.4(8) . . . . ?
N4 C12 C13 C17 -177.4(8) . . . . ?
C5 C12 C13 C17 1.5(13) . . . . ?
C17 C13 C14 C15 1.3(13) . . . . ?
C12 C13 C14 C15 -178.8(9) . . . . ?
C13 C14 C15 C16 -0.8(13) . . . . ?
C14 C15 C16 N2 0.6(15) . . . . ?
C14 C13 C17 N2 -1.6(13) . . . . ?
C12 C13 C17 N2 178.6(8) . . . . ?
C14 C13 C17 C18 177.7(8) . . . . ?
C12 C13 C17 C18 -2.2(13) . . . . ?
C3 C4 C18 N1 -0.6(14) . . . . ?
C5 C4 C18 N1 178.0(8) . . . . ?
C3 C4 C18 C17 178.5(8) . . . . ?
C5 C4 C18 C17 -2.9(13) . . . . ?
N2 C17 C18 N1 1.3(12) . . . . ?
C13 C17 C18 N1 -178.0(8) . . . . ?
N2 C17 C18 C4 -177.8(8) . . . . ?
C13 C17 C18 C4 2.9(13) . . . . ?
N7 C25 C26 C27 1.1(16) . . . . ?
C25 C26 C27 C28 -3.4(15) . . . . ?
C26 C27 C28 C42 2.2(13) . . . . ?
C26 C27 C28 C29 -175.6(9) . . . . ?
C27 C28 C29 N9 -4.1(13) . . . . ?
C42 C28 C29 N9 178.1(8) . . . . ?
C27 C28 C29 C36 177.5(8) . . . . ?
C42 C28 C29 C36 -0.3(13) . . . . ?
N9 C30 C31 C32 179.0(9) . . . . ?
C35 C30 C31 C32 -1.5(14) . . . . ?
C30 C31 C32 C33 1.5(14) . . . . ?
C31 C32 C33 C34 -0.9(15) . . . . ?
C32 C33 C34 C35 0.2(15) . . . . ?
C33 C34 C35 N10 -178.7(8) . . . . ?
C33 C34 C35 C30 -0.1(14) . . . . ?
N9 C30 C35 N10 -1.2(13) . . . . ?
C31 C30 C35 N10 179.3(8) . . . . ?
N9 C30 C35 C34 -179.7(8) . . . . ?
C31 C30 C35 C34 0.7(13) . . . . ?
N9 C29 C36 N10 2.4(14) . . . . ?
C28 C29 C36 N10 -179.2(8) . . . . ?
N9 C29 C36 C37 -178.6(8) . . . . ?
C28 C29 C36 C37 -0.2(13) . . . . ?
N10 C36 C37 C41 -180.0(8) . . . . ?
C29 C36 C37 C41 1.0(14) . . . . ?
N10 C36 C37 C38 2.6(13) . . . . ?
C29 C36 C37 C38 -176.5(8) . . . . ?
C41 C37 C38 C39 2.7(13) . . . . ?
C36 C37 C38 C39 -179.6(9) . . . . ?
C37 C38 C39 C40 -1.9(14) . . . . ?
C38 C39 C40 N8 0.0(16) . . . . ?
C38 C37 C41 N8 -1.8(14) . . . . ?
C36 C37 C41 N8 -179.4(9) . . . . ?
C38 C37 C41 C42 176.5(8) . . . . ?
C36 C37 C41 C42 -1.1(14) . . . . ?
C27 C28 C42 N7 1.4(14) . . . . ?
C29 C28 C42 N7 179.3(8) . . . . ?
C27 C28 C42 C41 -177.7(8) . . . . ?
C29 C28 C42 C41 0.2(13) . . . . ?
N8 C41 C42 N7 -0.2(12) . . . . ?
C37 C41 C42 N7 -178.7(8) . . . . ?
N8 C41 C42 C28 178.9(8) . . . . ?
C37 C41 C42 C28 0.5(13) . . . . ?
C2 C1 N1 C18 0.9(14) . . . . ?
C2 C1 N1 Tb1 -174.6(8) . . . . ?
C4 C18 N1 C1 0.7(13) . . . . ?
C17 C18 N1 C1 -178.4(8) . . . . ?
C4 C18 N1 Tb1 176.3(7) . . . . ?
C17 C18 N1 Tb1 -2.8(11) . . . . ?
C15 C16 N2 C17 -0.8(14) . . . . ?
C15 C16 N2 Tb1 -179.5(7) . . . . ?
C13 C17 N2 C16 1.3(12) . . . . ?
C18 C17 N2 C16 -178.0(8) . . . . ?
C13 C17 N2 Tb1 -179.9(6) . . . . ?
C18 C17 N2 Tb1 0.8(10) . . . . ?
C7 C6 N3 C5 178.6(8) . . . . ?
C11 C6 N3 C5 0.0(13) . . . . ?
C12 C5 N3 C6 2.1(13) . . . . ?
C4 C5 N3 C6 -178.2(8) . . . . ?
C5 C12 N4 C11 1.3(13) . . . . ?
C13 C12 N4 C11 -179.8(8) . . . . ?
C10 C11 N4 C12 -178.9(9) . . . . ?
C6 C11 N4 C12 0.8(13) . . . . ?
O1 C19 N5 C20 -2.4(15) . . . . ?
O1 C19 N5 C21 -171.4(9) . . . . ?
O2 C22 N6 C23 -3.5(15) . . . . ?
O2 C22 N6 C24 178.1(9) . . . . ?
C26 C25 N7 C42 2.4(14) . . . . ?
C26 C25 N7 Tb2 -168.3(8) . . . . ?
C28 C42 N7 C25 -3.7(14) . . . . ?
C41 C42 N7 C25 175.4(8) . . . . ?
C28 C42 N7 Tb2 166.8(6) . . . . ?
C41 C42 N7 Tb2 -14.1(11) . . . . ?
C39 C40 N8 C41 1.1(15) . . . . ?
C39 C40 N8 Tb2 168.7(8) . . . . ?
C37 C41 N8 C40 -0.1(14) . . . . ?
C42 C41 N8 C40 -178.4(9) . . . . ?
C37 C41 N8 Tb2 -168.1(7) . . . . ?
C42 C41 N8 Tb2 13.6(11) . . . . ?
C36 C29 N9 C30 -1.7(13) . . . . ?
C28 C29 N9 C30 179.9(8) . . . . ?
C31 C30 N9 C29 -179.3(8) . . . . ?
C35 C30 N9 C29 1.1(13) . . . . ?
C29 C36 N10 C35 -2.3(13) . . . . ?
C37 C36 N10 C35 178.7(8) . . . . ?
C34 C35 N10 C36 -179.8(8) . . . . ?
C30 C35 N10 C36 1.7(13) . . . . ?
O3 C43 N11 C45 173.7(9) . . . . ?
O3 C43 N11 C44 1.7(15) . . . . ?
O4 C46 N12 C47 0.5(17) . . . . ?
O4 C46 N12 C48 -175.6(11) . . . . ?
N5 C19 O1 Tb1 -164.5(7) . . . . ?
N6 C22 O2 Tb1 -166.8(7) . . . . ?
N11 C43 O3 Tb2 164.6(7) . . . . ?
N12 C46 O4 Tb2 -85.2(17) . . . . ?
C19 O1 Tb1 O2 22.0(10) . . . . ?
C19 O1 Tb1 N2 -125.9(7) . . . . ?
C19 O1 Tb1 N1 -155.2(8) . . . . ?
C19 O1 Tb1 Cl2 132.0(7) . . . . ?
C19 O1 Tb1 Cl1 -50.7(8) . . . . ?
C19 O1 Tb1 Cl3 45.2(7) . . . . ?
C22 O2 Tb1 O1 49.9(10) . . . . ?
C22 O2 Tb1 N2 -155.3(8) . . . . ?
C22 O2 Tb1 N1 -133.9(7) . . . . ?
C22 O2 Tb1 Cl2 -65.8(8) . . . . ?
C22 O2 Tb1 Cl1 122.7(8) . . . . ?
C22 O2 Tb1 Cl3 27.1(7) . . . . ?
C16 N2 Tb1 O1 145.9(6) . . . . ?
C17 N2 Tb1 O1 -32.8(7) . . . . ?
C16 N2 Tb1 O2 -19.2(7) . . . . ?
C17 N2 Tb1 O2 162.1(7) . . . . ?
C16 N2 Tb1 N1 177.2(8) . . . . ?
C17 N2 Tb1 N1 -1.5(6) . . . . ?
C16 N2 Tb1 Cl2 -102.8(7) . . . . ?
C17 N2 Tb1 Cl2 78.5(6) . . . . ?
C16 N2 Tb1 Cl1 68.6(7) . . . . ?
C17 N2 Tb1 Cl1 -110.1(6) . . . . ?
C16 N2 Tb1 Cl3 -13.8(9) . . . . ?
C17 N2 Tb1 Cl3 167.5(4) . . . . ?
C1 N1 Tb1 O1 -27.6(7) . . . . ?
C18 N1 Tb1 O1 157.0(7) . . . . ?
C1 N1 Tb1 O2 154.3(6) . . . . ?
C18 N1 Tb1 O2 -21.1(8) . . . . ?
C1 N1 Tb1 N2 177.6(8) . . . . ?
C18 N1 Tb1 N2 2.2(6) . . . . ?
C1 N1 Tb1 Cl2 84.9(7) . . . . ?
C18 N1 Tb1 Cl2 -90.5(7) . . . . ?
C1 N1 Tb1 Cl1 -108.9(7) . . . . ?
C18 N1 Tb1 Cl1 75.7(7) . . . . ?
C1 N1 Tb1 Cl3 5.2(9) . . . . ?
C18 N1 Tb1 Cl3 -170.2(5) . . . . ?
C46 O4 Tb2 O3 30.3(16) . . . . ?
C46 O4 Tb2 N7 177.2(11) . . . . ?
C46 O4 Tb2 Cl4 -81.1(12) . . . . ?
C46 O4 Tb2 N8 -150.6(13) . . . . ?
C46 O4 Tb2 Cl6 6.2(12) . . . . ?
C46 O4 Tb2 Cl5 99.1(12) . . . . ?
C43 O3 Tb2 O4 -7.5(12) . . . . ?
C43 O3 Tb2 N7 -160.1(9) . . . . ?
C43 O3 Tb2 Cl4 106.9(8) . . . . ?
C43 O3 Tb2 N8 173.6(7) . . . . ?
C43 O3 Tb2 Cl6 16.5(8) . . . . ?
C43 O3 Tb2 Cl5 -79.0(8) . . . . ?
C25 N7 Tb2 O4 -140.3(7) . . . . ?
C42 N7 Tb2 O4 49.6(8) . . . . ?
C25 N7 Tb2 O3 26.8(7) . . . . ?
C42 N7 Tb2 O3 -143.4(7) . . . . ?
C25 N7 Tb2 Cl4 112.7(7) . . . . ?
C42 N7 Tb2 Cl4 -57.4(7) . . . . ?
C25 N7 Tb2 N8 -175.2(8) . . . . ?
C42 N7 Tb2 N8 14.7(6) . . . . ?
C25 N7 Tb2 Cl6 19.0(10) . . . . ?
C42 N7 Tb2 Cl6 -151.1(5) . . . . ?
C25 N7 Tb2 Cl5 -54.9(7) . . . . ?
C42 N7 Tb2 Cl5 135.0(7) . . . . ?
C40 N8 Tb2 O4 27.8(8) . . . . ?
C41 N8 Tb2 O4 -165.0(7) . . . . ?
C40 N8 Tb2 O3 -152.7(7) . . . . ?
C41 N8 Tb2 O3 14.6(8) . . . . ?
C40 N8 Tb2 N7 178.4(8) . . . . ?
C41 N8 Tb2 N7 -14.3(6) . . . . ?
C40 N8 Tb2 Cl4 -81.3(8) . . . . ?
C41 N8 Tb2 Cl4 86.0(7) . . . . ?
C40 N8 Tb2 Cl6 -11.6(9) . . . . ?
C41 N8 Tb2 Cl6 155.7(6) . . . . ?
C40 N8 Tb2 Cl5 113.9(7) . . . . ?
C41 N8 Tb2 Cl5 -78.9(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         1.832
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.255
