# 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_2
_audit_block_doi                 10.5517/cc13p699
_database_code_depnum_ccdc_archive 'CCDC 1033270'
_audit_update_record             
;
2015-03-02 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;
_audit_creation_date             2015-03-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.19 svn.r3143 for OlexSys, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C20 H19 Cd2 Cl2 Dy N6 O13, 3(H2 O)'
_chemical_formula_sum            'C20 H25 Cd2 Cl2 Dy N6 O16'
_chemical_formula_weight         1063.66
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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'
Cd Cd -0.8075 1.2024 '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'
Dy Dy -0.1892 4.4098 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 'x, -y, z+1/2'
3 'x+1/2, y+1/2, z'
4 'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   12.5087(11)
_cell_length_b                   32.165(2)
_cell_length_c                   7.6022(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.833(7)
_cell_angle_gamma                90.00
_cell_volume                     3022.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    156(5)
_cell_measurement_theta_max      29.1420
_cell_measurement_theta_min      2.9430
_exptl_absorpt_coefficient_mu    4.103
_exptl_absorpt_correction_T_max  0.445
_exptl_absorpt_correction_T_min  0.386
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            flavescens
_exptl_crystal_density_diffrn    2.338
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2044
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_unetI/netI     0.0387
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5854
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.99
_diffrn_ambient_temperature      156(5)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                3970
_reflns_number_total             4031
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 05-02-2013 CrysAlis171 .NET) (compiled Feb 5 2013,14:12:46)'
_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 05-02-2013 CrysAlis171 .NET) (compiled Feb 5 2013,14:12:46)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 05-02-2013 CrysAlis171 .NET) (compiled Feb 5 2013,14:12:46)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.198
_refine_diff_density_min         -0.531
_refine_diff_density_rms         0.129
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.085(8)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         4031
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0235
_refine_ls_R_factor_gt           0.0231
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0302P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0606
_refine_ls_wR_factor_ref         0.0610
_refine_special_details          
;
All of the disordered atoms are restricted by ISOR command. Restraints (ISOR) are also placed on C18 C15 C2 C20 C5 C6 N1 O3 C19 O12 N5 C16 N6. Restraints (DFIX) are placed on (H1A H15A) (H1A H15B) (H16A_$1 H1B_$2) (H1B H15A)
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 H1A-H15A
 2.3 with sigma of 0.01
 H1A-H15B
 2.3 with sigma of 0.01
 H16A_$1-H1B_$2
 2.4 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C18) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C2) \\sim Ueq: with sigma of
0.001 and sigma for terminal atoms of 0.002
Uanis(C20) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N6) \\sim Ueq, Uanis(C16) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C5) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(N1) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3) \\sim Ueq: with sigma of 0.0005 and sigma for terminal atoms of 0.001
Uanis(C19) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C16) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O12) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(N5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O7(H7A,H7B)
4.b Free rotating group:
 O15(H15A,H15B)
4.c Rotating group:
 O13(H13A,H13B), O2(H2A,H2B), O3(H3A,H3B), O1(H1A,H1B)
4.d Aromatic/amide H refined with riding coordinates:
 C11(H11), C8(H8), C12(H12), C9(H9), C13(H13), C7(H7), C10(H10), C14(H14),
 N5(H5)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Dy1 Dy 0.97101(2) 0.614956(9) 0.19016(3) 0.00784(8) Uani 1 d . . . .
O10 O 0.1329(4) 0.59130(17) 0.0988(7) 0.0120(12) Uani 1 d . . . .
O6 O 0.8160(4) 0.58418(18) 0.2756(7) 0.0122(12) Uani 1 d . . . .
Cd2 Cd 0.47282(5) 0.550700(13) 0.18975(8) 0.00807(11) Uani 1 d . . . .
N1 N 0.5490(5) 0.6019(2) 0.0358(8) 0.0110(14) Uani 1 d . . . U
Cd1 Cd 0.07617(5) 0.762365(16) 0.44249(8) 0.01450(13) Uani 1 d . . . .
N2 N 0.5768(6) 0.66849(19) -0.0183(9) 0.0116(16) Uani 1 d . . . .
Cl1 Cl -0.02595(18) 0.73334(6) 0.6636(3) 0.0246(5) Uani 1 d . . . .
C18 C 0.2967(6) 0.6198(2) 0.2526(9) 0.0072(16) Uani 1 d . . . U
C2 C 0.6514(6) 0.6118(2) 0.1133(10) 0.0066(16) Uani 1 d . . . U
C17 C 0.2730(7) 0.6588(3) 0.2965(12) 0.0153(18) Uani 1 d . . . .
C11 C 0.7120(7) 0.6168(3) 0.6707(11) 0.0168(19) Uani 1 d . . . .
H11 H 0.7469 0.5933 0.7227 0.020 Uiso 1 calc . . R .
C3 C 0.6685(6) 0.6542(2) 0.0795(10) 0.0077(16) Uani 1 d . . . U
C16 C 0.4450(6) 0.6440(2) 0.4003(9) 0.0073(15) Uani 1 d . . . U
C8 C 0.2439(7) 0.6074(3) -0.3131(12) 0.024(2) Uani 1 d . . . .
H8 H 0.2134 0.5844 -0.3762 0.029 Uiso 1 calc . . R .
C5 C 0.5072(6) 0.6376(2) -0.0428(10) 0.0103(16) Uani 1 d . . . U
C4 C 0.7613(6) 0.6832(3) 0.1380(10) 0.0116(17) Uani 1 d . . . .
C1 C 0.7158(6) 0.5805(3) 0.2287(9) 0.0089(17) Uani 1 d . . . .
N4 N 0.7657(5) 0.6541(2) 0.6835(9) 0.0188(16) Uani 1 d . . . .
N3 N 0.1822(6) 0.6415(2) -0.3072(9) 0.0191(16) Uani 1 d . . . .
C19 C 0.2325(6) 0.5863(2) 0.1485(10) 0.0084(17) Uani 1 d . . . U
C12 C 0.7168(7) 0.6859(3) 0.6016(10) 0.021(2) Uani 1 d . . . .
H12 H 0.7545 0.7109 0.6062 0.026 Uiso 1 calc . . R .
C6 C 0.3965(6) 0.6395(2) -0.1343(9) 0.0077(15) Uani 1 d . . . U
C15 C 0.5563(6) 0.6484(3) 0.4960(10) 0.0114(17) Uani 1 d . . . U
C9 C 0.2287(7) 0.6749(3) -0.2205(12) 0.022(2) Uani 1 d . . . .
H9 H 0.1877 0.6990 -0.2198 0.026 Uiso 1 calc . . R .
O8 O 0.6619(4) 0.54928(18) 0.2732(7) 0.0109(12) Uani 1 d . . . .
O13 O -0.0444(5) 0.75051(16) 0.1742(8) 0.0209(13) Uani 1 d . . . .
H13A H -0.0188 0.7308 0.0993 0.031 Uiso 1 d . . GR .
H13B H -0.1125 0.7405 0.1918 0.031 Uiso 1 d . . GR .
C13 C 0.6118(6) 0.6853(3) 0.5073(11) 0.022(2) Uani 1 d . . . .
H13 H 0.5804 0.7093 0.4536 0.026 Uiso 1 calc . . R .
C7 C 0.3498(7) 0.6046(3) -0.2306(11) 0.0168(19) Uani 1 d . . . .
H7 H 0.3896 0.5804 -0.2379 0.020 Uiso 1 calc . . R .
O5 O 0.7408(4) 0.72135(16) 0.1268(7) 0.0149(12) Uani 1 d . . . .
C10 C 0.3346(7) 0.6755(3) -0.1317(12) 0.016(2) Uani 1 d . . . .
H10 H 0.3632 0.6992 -0.0722 0.019 Uiso 1 calc . . R .
C14 C 0.6066(6) 0.6133(3) 0.5814(10) 0.017(2) Uani 1 d . . . .
H14 H 0.5700 0.5880 0.5784 0.020 Uiso 1 calc . . R .
O7 O 0.9042(5) 0.56201(19) -0.0146(8) 0.0237(15) Uani 1 d . . . .
H7A H 0.8850 0.5359 0.0233 0.036 Uiso 1 d . . R .
H7B H 0.8382 0.5719 0.0075 0.036 Uiso 1 d . . R .
N5 N 0.3701(5) 0.6749(2) 0.3914(8) 0.0074(14) Uani 1 d . . . U
H5 H 0.3799 0.6995 0.4352 0.009 Uiso 1 calc . . R .
O2 O 0.9839(4) 0.6373(2) 0.4867(7) 0.0232(14) Uani 1 d . . . .
H2A H 0.9429 0.6634 0.5146 0.035 Uiso 1 d . . GR .
H2B H 1.0572 0.6419 0.5648 0.035 Uiso 1 d . . GR .
N6 N 0.4036(5) 0.6101(2) 0.3172(8) 0.0081(14) Uani 1 d . . . U
C20 C 0.1786(6) 0.6871(2) 0.2754(10) 0.0087(16) Uani 1 d . . . U
Cl2 Cl 0.45875(15) 0.48745(6) -0.0114(2) 0.0202(4) Uani 1 d . . . .
O12 O 0.1961(4) 0.72295(17) 0.3343(8) 0.0182(13) Uani 1 d . . . U
O14 O 0.7732(5) 0.4965(2) 0.0477(9) 0.0258(16) Uani 1 d . . . .
H14A H 0.730(7) 0.507(3) 0.111(13) 0.039 Uiso 1 d . . R .
H14B H 0.739(8) 0.477(3) -0.014(13) 0.039 Uiso 1 d . . R .
O3 O 0.9574(4) 0.64339(19) -0.0999(7) 0.0169(12) Uani 1 d . . . U
H3A H 0.9637 0.6695 -0.0525 0.025 Uiso 1 d . . GR .
H3B H 1.0150 0.6387 -0.1628 0.025 Uiso 1 d . . GR .
O15 O 0.9730(6) 0.53788(16) 0.6809(9) 0.0245(12) Uani 1 d . . . .
H15A H 1.0167 0.5219 0.7460 0.037 Uiso 1 d . . DG .
H15B H 0.9093 0.5317 0.6963 0.037 Uiso 1 d . . DG .
O4 O 0.8529(5) 0.66850(17) 0.1945(9) 0.0169(14) Uani 1 d . . . .
O11 O 0.0876(5) 0.67335(18) 0.2080(9) 0.0195(15) Uani 1 d . . . .
O9 O 0.2830(4) 0.55400(17) 0.1124(8) 0.0125(13) Uani 1 d . . . .
O1 O 1.0463(5) 0.56266(18) 0.3857(7) 0.0201(14) Uani 1 d . . . .
H1A H 0.9989 0.5512 0.4674 0.030 Uiso 1 d . . DGR .
H1B H 1.0666 0.5387 0.3231 0.030 Uiso 1 d . . DGR .
O16 O 0.1762(5) 0.50324(18) -0.1686(8) 0.0182(14) Uani 1 d . . . .
H16A H 0.238(4) 0.493(3) -0.196(12) 0.027 Uiso 1 d . . DR .
H16B H 0.206(7) 0.508(3) -0.078(12) 0.027 Uiso 1 d . . 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
Dy1 O10 2.366(5) 1_655 ?
Dy1 O6 2.356(5) . ?
Dy1 O7 2.371(6) . ?
Dy1 O2 2.348(5) . ?
Dy1 O3 2.369(5) . ?
Dy1 O4 2.272(5) . ?
Dy1 O11 2.369(6) 1_655 ?
Dy1 O1 2.344(6) . ?
O10 Dy1 2.366(5) 1_455 ?
O10 C19 1.254(9) . ?
O6 C1 1.255(9) . ?
Cd2 N1 2.310(7) . ?
Cd2 O8 2.354(5) . ?
Cd2 N6 2.367(6) . ?
Cd2 Cl2 2.5350(19) . ?
Cd2 Cl2 2.6115(18) 2_565 ?
Cd2 O9 2.360(6) . ?
N1 C2 1.363(9) . ?
N1 C5 1.359(10) . ?
Cd1 N2 2.244(6) 4_465 ?
Cd1 Cl1 2.447(2) . ?
Cd1 O13 2.374(6) . ?
Cd1 O5 2.364(5) 4_465 ?
Cd1 O12 2.216(5) . ?
N2 Cd1 2.244(6) 4_564 ?
N2 C3 1.348(10) . ?
N2 C5 1.316(10) . ?
C18 C17 1.344(11) . ?
C18 C19 1.494(10) . ?
C18 N6 1.387(9) . ?
C2 C3 1.410(10) . ?
C2 C1 1.489(10) . ?
C17 N5 1.411(11) . ?
C17 C20 1.480(11) . ?
C11 N4 1.373(10) . ?
C11 C14 1.392(12) . ?
C3 C4 1.502(11) . ?
C16 C15 1.476(10) . ?
C16 N5 1.360(9) . ?
C16 N6 1.324(10) . ?
C8 N3 1.347(11) . ?
C8 C7 1.379(12) . ?
C5 C6 1.453(10) . ?
C4 O5 1.254(10) . ?
C4 O4 1.253(10) . ?
C1 O8 1.284(9) . ?
N4 C12 1.300(12) . ?
N3 C9 1.344(12) . ?
C19 O9 1.269(9) . ?
C12 C13 1.396(12) . ?
C6 C7 1.417(11) . ?
C6 C10 1.393(11) . ?
C15 C13 1.371(12) . ?
C15 C14 1.404(11) . ?
C9 C10 1.391(12) . ?
O5 Cd1 2.364(5) 4_564 ?
C20 O12 1.244(9) . ?
C20 O11 1.255(10) . ?
Cl2 Cd2 2.6114(18) 2_564 ?
O11 Dy1 2.369(6) 1_455 ?

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
O10 Dy1 O7 78.91(19) 1_655 . ?
O10 Dy1 O3 78.06(19) 1_655 . ?
O10 Dy1 O11 74.00(19) 1_655 1_655 ?
O6 Dy1 O10 136.39(17) . 1_655 ?
O6 Dy1 O7 69.95(19) . . ?
O6 Dy1 O3 118.33(18) . . ?
O6 Dy1 O11 147.5(2) . 1_655 ?
O2 Dy1 O10 116.39(18) . 1_655 ?
O2 Dy1 O6 78.58(19) . . ?
O2 Dy1 O7 144.6(2) . . ?
O2 Dy1 O3 139.47(18) . . ?
O2 Dy1 O11 75.6(2) . 1_655 ?
O3 Dy1 O7 72.5(2) . . ?
O3 Dy1 O11 72.7(2) . 1_655 ?
O4 Dy1 O10 146.7(2) . 1_655 ?
O4 Dy1 O6 75.5(2) . . ?
O4 Dy1 O7 112.9(2) . . ?
O4 Dy1 O2 72.7(2) . . ?
O4 Dy1 O3 76.5(2) . . ?
O4 Dy1 O11 78.12(16) . 1_655 ?
O4 Dy1 O1 137.2(2) . . ?
O11 Dy1 O7 139.4(2) 1_655 . ?
O1 Dy1 O10 71.15(19) . 1_655 ?
O1 Dy1 O6 77.94(19) . . ?
O1 Dy1 O7 88.15(17) . . ?
O1 Dy1 O2 69.4(2) . . ?
O1 Dy1 O3 146.3(2) . . ?
O1 Dy1 O11 110.4(2) . 1_655 ?
C19 O10 Dy1 143.8(5) . 1_455 ?
C1 O6 Dy1 142.2(5) . . ?
N1 Cd2 O8 71.0(2) . . ?
N1 Cd2 N6 80.6(2) . . ?
N1 Cd2 Cl2 105.22(16) . . ?
N1 Cd2 Cl2 149.78(16) . 2_565 ?
N1 Cd2 O9 108.6(2) . . ?
O8 Cd2 N6 108.7(2) . . ?
O8 Cd2 Cl2 96.94(14) . . ?
O8 Cd2 Cl2 87.46(14) . 2_565 ?
O8 Cd2 O9 178.13(19) . . ?
N6 Cd2 Cl2 86.88(15) . 2_565 ?
N6 Cd2 Cl2 154.08(16) . . ?
Cl2 Cd2 Cl2 98.05(2) . 2_565 ?
O9 Cd2 N6 69.41(19) . . ?
O9 Cd2 Cl2 84.93(14) . . ?
O9 Cd2 Cl2 92.20(14) . 2_565 ?
C2 N1 Cd2 112.4(5) . . ?
C5 N1 Cd2 131.6(5) . . ?
C5 N1 C2 105.4(6) . . ?
N2 Cd1 Cl1 106.18(18) 4_465 . ?
N2 Cd1 O13 105.2(2) 4_465 . ?
N2 Cd1 O5 73.5(2) 4_465 4_465 ?
O13 Cd1 Cl1 101.48(16) . . ?
O5 Cd1 Cl1 100.16(14) 4_465 . ?
O5 Cd1 O13 157.70(19) 4_465 . ?
O12 Cd1 N2 128.9(2) . 4_465 ?
O12 Cd1 Cl1 119.41(16) . . ?
O12 Cd1 O13 88.1(2) . . ?
O12 Cd1 O5 76.7(2) . 4_465 ?
C3 N2 Cd1 113.4(5) . 4_564 ?
C5 N2 Cd1 137.9(5) . 4_564 ?
C5 N2 C3 108.0(6) . . ?
C17 C18 C19 133.1(7) . . ?
C17 C18 N6 110.9(7) . . ?
N6 C18 C19 116.0(6) . . ?
N1 C2 C3 107.8(7) . . ?
N1 C2 C1 119.0(6) . . ?
C3 C2 C1 132.7(7) . . ?
C18 C17 N5 105.3(7) . . ?
C18 C17 C20 138.6(8) . . ?
N5 C17 C20 116.0(7) . . ?
N4 C11 C14 121.5(8) . . ?
N2 C3 C2 106.9(7) . . ?
N2 C3 C4 120.3(7) . . ?
C2 C3 C4 132.7(7) . . ?
N5 C16 C15 123.0(7) . . ?
N6 C16 C15 125.8(7) . . ?
N6 C16 N5 111.1(6) . . ?
N3 C8 C7 123.6(9) . . ?
N1 C5 C6 121.4(7) . . ?
N2 C5 N1 111.9(7) . . ?
N2 C5 C6 126.6(7) . . ?
O5 C4 C3 116.5(7) . . ?
O4 C4 C3 119.5(7) . . ?
O4 C4 O5 124.0(8) . . ?
O6 C1 C2 122.0(7) . . ?
O6 C1 O8 122.7(7) . . ?
O8 C1 C2 115.2(6) . . ?
C12 N4 C11 117.7(8) . . ?
C9 N3 C8 117.4(7) . . ?
O10 C19 C18 119.7(7) . . ?
O10 C19 O9 122.9(7) . . ?
O9 C19 C18 117.3(6) . . ?
N4 C12 C13 124.9(9) . . ?
C7 C6 C5 119.9(7) . . ?
C10 C6 C5 121.4(7) . . ?
C10 C6 C7 118.7(7) . . ?
C13 C15 C16 123.0(7) . . ?
C13 C15 C14 118.9(8) . . ?
C14 C15 C16 118.1(7) . . ?
N3 C9 C10 123.8(8) . . ?
C1 O8 Cd2 117.4(5) . . ?
C15 C13 C12 118.1(9) . . ?
C8 C7 C6 118.3(8) . . ?
C4 O5 Cd1 114.1(5) . 4_564 ?
C9 C10 C6 118.2(8) . . ?
C11 C14 C15 118.9(8) . . ?
C16 N5 C17 106.9(6) . . ?
C18 N6 Cd2 115.4(5) . . ?
C16 N6 Cd2 136.0(5) . . ?
C16 N6 C18 105.7(6) . . ?
O12 C20 C17 116.0(7) . . ?
O12 C20 O11 124.9(8) . . ?
O11 C20 C17 119.0(7) . . ?
Cd2 Cl2 Cd2 153.40(9) . 2_564 ?
C20 O12 Cd1 124.9(5) . . ?
C4 O4 Dy1 147.5(6) . . ?
C20 O11 Dy1 144.6(6) . 1_455 ?
C19 O9 Cd2 119.9(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'


#===END



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

data_1
_audit_block_doi                 10.5517/cc13p6bb
_database_code_depnum_ccdc_archive 'CCDC 1033271'
_audit_update_record             
;
2015-03-02 deposited with the CCDC.
2015-03-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H25 Cd2 Cl2 N6 O16 Tb'
_chemical_formula_weight         1060.08

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'
Cd Cd -0.8075 1.2024 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 c 1'

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'

_cell_length_a                   12.5247(5)
_cell_length_b                   32.2184(16)
_cell_length_c                   7.6101(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.856(4)
_cell_angle_gamma                90.00
_cell_volume                     3034.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    130.65(10)
_cell_measurement_reflns_used    3796
_cell_measurement_theta_min      3.7360
_cell_measurement_theta_max      28.7920

_exptl_crystal_description       block
_exptl_crystal_colour            flavescens
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.321
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2040
_exptl_absorpt_coefficient_mu    3.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.401
_exptl_absorpt_correction_T_max  0.460
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      130.65(10)
_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  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            5955
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         25.01
_reflns_number_total             3624
_reflns_number_gt                3502
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug  2 2013,16:46:58)'
_computing_cell_refinement       
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug  2 2013,16:46:58)'
_computing_data_reduction        
'CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug  2 2013,16:46:58)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'

_refine_special_details          
; 
 All of the disordered atoms are restricted by ISOR command. Restraints (ISOR) are also placed on C18 C15 C2 C20 C5 C6 N1 O3 C19 C3 O12 N5 C16 N6 N5 C1. Restraints (DFIX) are placed on (H1A H15A) (H1A H15B) (H16A_$1 H1B_$2) 
 Refinement of F² against ALL reflections.
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)+(0.0001P)²+44.6913P] 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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.370(13)
_refine_ls_number_reflns         3624
_refine_ls_number_parameters     443
_refine_ls_number_restraints     101
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0683
_refine_ls_wR_factor_gt          0.0673
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.013
_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 0.97132(4) 0.615009(12) 0.18995(5) 0.00866(10) Uani 1 1 d . . .
O10 O 0.1316(6) 0.5916(2) 0.0969(10) 0.0098(16) Uani 1 1 d . . .
O6 O 0.8147(6) 0.5839(2) 0.2760(11) 0.0115(17) Uani 1 1 d . . .
Cd2 Cd 0.47213(7) 0.550556(17) 0.18983(13) 0.00790(14) Uani 1 1 d . . .
N1 N 0.5484(7) 0.6021(3) 0.0378(12) 0.0078(18) Uani 1 1 d U . .
Cd1 Cd 0.07574(6) 0.76239(2) 0.44372(11) 0.01560(17) Uani 1 1 d . . .
N2 N 0.5753(8) 0.6689(2) -0.0170(14) 0.011(2) Uani 1 1 d . . .
Cl1 Cl -0.0275(3) 0.73319(7) 0.6643(5) 0.0235(7) Uani 1 1 d . . .
C18 C 0.2963(8) 0.6195(3) 0.2537(14) 0.007(2) Uani 1 1 d U . .
C2 C 0.6500(8) 0.6119(3) 0.1157(15) 0.009(2) Uani 1 1 d U . .
C17 C 0.2735(9) 0.6597(3) 0.2969(16) 0.007(2) Uani 1 1 d . . .
C11 C 0.7101(9) 0.6168(3) 0.6667(17) 0.017(3) Uani 1 1 d . . .
H11 H 0.7459 0.5932 0.7152 0.020 Uiso 1 1 calc R . .
C3 C 0.6672(9) 0.6536(3) 0.0814(16) 0.011(2) Uani 1 1 d U . .
C16 C 0.4433(8) 0.6444(3) 0.4005(14) 0.010(2) Uani 1 1 d U . .
C8 C 0.2432(10) 0.6081(4) -0.3158(16) 0.018(3) Uani 1 1 d . . .
H8 H 0.2123 0.5856 -0.3811 0.021 Uiso 1 1 calc R . .
C5 C 0.5068(8) 0.6371(3) -0.0395(14) 0.007(2) Uani 1 1 d U . .
C4 C 0.7582(8) 0.6830(3) 0.1390(14) 0.011(2) Uani 1 1 d . . .
C1 C 0.7148(8) 0.5808(3) 0.2278(14) 0.008(2) Uani 1 1 d U . .
N4 N 0.7632(8) 0.6528(3) 0.6802(14) 0.021(2) Uani 1 1 d . . .
N3 N 0.1835(8) 0.6419(3) -0.3099(14) 0.024(2) Uani 1 1 d . . .
C19 C 0.2303(9) 0.5860(3) 0.1447(15) 0.011(2) Uani 1 1 d U . .
C12 C 0.7135(9) 0.6865(3) 0.6015(16) 0.017(3) Uani 1 1 d . . .
H12 H 0.7499 0.7117 0.6134 0.021 Uiso 1 1 calc R . .
C6 C 0.3975(8) 0.6394(3) -0.1344(14) 0.009(2) Uani 1 1 d U . .
C15 C 0.5551(8) 0.6482(3) 0.4953(14) 0.009(2) Uani 1 1 d U . .
C9 C 0.2275(10) 0.6746(4) -0.2194(17) 0.020(3) Uani 1 1 d . . .
H9 H 0.1854 0.6982 -0.2120 0.023 Uiso 1 1 calc R . .
O8 O 0.6615(6) 0.5491(2) 0.2728(11) 0.0130(17) Uani 1 1 d . . .
O13 O -0.0460(7) 0.7510(2) 0.1775(13) 0.0219(18) Uani 1 1 d . . .
H13A H -0.0413 0.7239 0.1317 0.033 Uiso 1 1 d R . .
H13B H -0.1194 0.7544 0.1890 0.033 Uiso 1 1 d R . .
C13 C 0.6096(8) 0.6854(3) 0.5027(15) 0.012(2) Uani 1 1 d . . .
H13 H 0.5787 0.7089 0.4444 0.015 Uiso 1 1 calc R . .
C7 C 0.3501(9) 0.6043(4) -0.2295(16) 0.016(3) Uani 1 1 d . . .
H7 H 0.3885 0.5797 -0.2344 0.019 Uiso 1 1 calc R . .
O5 O 0.7394(6) 0.7213(2) 0.1260(11) 0.0186(18) Uani 1 1 d . . .
C10 C 0.3332(9) 0.6748(3) -0.1363(16) 0.014(3) Uani 1 1 d . . .
H10 H 0.3623 0.6989 -0.0807 0.017 Uiso 1 1 calc R . .
C14 C 0.6061(9) 0.6130(3) 0.5853(16) 0.015(3) Uani 1 1 d . . .
H14 H 0.5691 0.5880 0.5882 0.019 Uiso 1 1 calc R . .
O7 O 0.9031(7) 0.5625(3) -0.0171(12) 0.025(2) Uani 1 1 d . . .
H7A H 0.8839 0.5363 0.0209 0.038 Uiso 1 1 d R . .
H7B H 0.8372 0.5723 0.0051 0.038 Uiso 1 1 d R . .
N5 N 0.3686(8) 0.6742(3) 0.3897(13) 0.013(2) Uani 1 1 d U . .
H5 H 0.3786 0.6987 0.4340 0.015 Uiso 1 1 calc R . .
O2 O 0.9845(6) 0.6382(3) 0.4896(10) 0.0204(19) Uani 1 1 d . . .
H2A H 0.9522 0.6665 0.5159 0.031 Uiso 1 1 d R . .
H2B H 1.0570 0.6390 0.5732 0.031 Uiso 1 1 d R . .
N6 N 0.4026(7) 0.6103(2) 0.3175(12) 0.0089(19) Uani 1 1 d U . .
C20 C 0.1756(9) 0.6869(3) 0.2727(15) 0.010(2) Uani 1 1 d U . .
Cl2 Cl 0.4578(2) 0.48724(7) -0.0112(4) 0.0194(6) Uani 1 1 d . . .
O12 O 0.1956(6) 0.7233(2) 0.3326(12) 0.022(2) Uani 1 1 d U . .
O14 O 0.7720(7) 0.4969(2) 0.0478(13) 0.021(2) Uani 1 1 d . . .
H14A H 0.729(10) 0.512(4) 0.098(18) 0.031 Uiso 1 1 d . . .
H14B H 0.730(10) 0.475(4) -0.025(17) 0.031 Uiso 1 1 d . . .
O3 O 0.9549(6) 0.6443(3) -0.1003(11) 0.0216(19) Uani 1 1 d U . .
H3A H 0.9699 0.6701 -0.0526 0.032 Uiso 1 1 d R . .
H3B H 1.0081 0.6368 -0.1690 0.032 Uiso 1 1 d R . .
O15 O 0.9717(9) 0.5372(2) 0.6798(14) 0.0267(16) Uani 1 1 d G . .
H15A H 1.0206 0.5313 0.7668 0.040 Uiso 1 1 d GD . .
H15B H 0.9154 0.5234 0.6912 0.040 Uiso 1 1 d GD . .
O4 O 0.8512(6) 0.6688(2) 0.1991(12) 0.0130(18) Uani 1 1 d U . .
O11 O 0.0868(6) 0.6740(2) 0.2048(12) 0.021(2) Uani 1 1 d . . .
O9 O 0.2818(6) 0.5541(2) 0.1082(11) 0.0108(17) Uani 1 1 d . . .
O1 O 1.0463(7) 0.5619(2) 0.3846(11) 0.022(2) Uani 1 1 d . . .
H1A H 1.0016 0.5522 0.4747 0.033 Uiso 1 1 d RD . .
H1B H 1.0605 0.5368 0.3224 0.033 Uiso 1 1 d R . .
O16 O 0.1755(7) 0.5034(3) -0.1701(13) 0.020(2) Uani 1 1 d . . .
H16A H 0.226(7) 0.499(4) -0.201(19) 0.030 Uiso 1 1 d . . .
H16B H 0.211(10) 0.515(3) -0.064(17) 0.030 Uiso 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
Tb1 O4 2.302(7) . ?
Tb1 O10 2.354(7) 1_655 ?
Tb1 O1 2.361(8) . ?
Tb1 O7 2.379(8) . ?
Tb1 O11 2.380(8) 1_655 ?
Tb1 O2 2.381(8) . ?
Tb1 O3 2.382(8) . ?
Tb1 O6 2.383(7) . ?
O10 C19 1.247(13) . ?
O10 Tb1 2.354(7) 1_455 ?
O6 C1 1.253(13) . ?
Cd2 N1 2.312(8) . ?
Cd2 O8 2.359(7) . ?
Cd2 O9 2.372(8) . ?
Cd2 N6 2.380(8) . ?
Cd2 Cl2 2.540(3) . ?
Cd2 Cl2 2.611(3) 2_565 ?
N1 C5 1.340(13) . ?
N1 C2 1.356(13) . ?
Cd1 O12 2.224(8) . ?
Cd1 N2 2.235(7) 4_465 ?
Cd1 O5 2.350(7) 4_465 ?
Cd1 O13 2.370(9) . ?
Cd1 Cl1 2.458(3) . ?
N2 C5 1.330(13) . ?
N2 C3 1.364(15) . ?
N2 Cd1 2.235(7) 4_564 ?
C18 C17 1.376(13) . ?
C18 N6 1.377(13) . ?
C18 C19 1.524(15) . ?
C2 C3 1.394(14) . ?
C2 C1 1.475(15) . ?
C17 N5 1.370(15) . ?
C17 C20 1.496(14) . ?
C11 N4 1.333(14) . ?
C11 C14 1.359(17) . ?
C3 C4 1.495(15) . ?
C16 N6 1.331(13) . ?
C16 N5 1.334(13) . ?
C16 C15 1.478(14) . ?
C8 N3 1.325(15) . ?
C8 C7 1.403(16) . ?
C5 C6 1.448(14) . ?
C4 O5 1.258(12) . ?
C4 O4 1.270(13) . ?
C1 O8 1.294(12) . ?
N4 C12 1.345(15) . ?
N3 C9 1.332(16) . ?
C19 O9 1.266(13) . ?
C12 C13 1.399(16) . ?
C6 C10 1.396(14) . ?
C6 C7 1.422(15) . ?
C15 C13 1.377(14) . ?
C15 C14 1.424(15) . ?
C9 C10 1.377(16) . ?
O5 Cd1 2.350(7) 4_564 ?
C20 O11 1.224(13) . ?
C20 O12 1.269(13) . ?
Cl2 Cd2 2.611(3) 2_564 ?
O11 Tb1 2.380(8) 1_455 ?

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
O4 Tb1 O10 147.4(3) . 1_655 ?
O4 Tb1 O1 136.5(3) . . ?
O10 Tb1 O1 71.4(3) 1_655 . ?
O4 Tb1 O7 112.7(3) . . ?
O10 Tb1 O7 79.0(3) 1_655 . ?
O1 Tb1 O7 88.1(2) . . ?
O4 Tb1 O11 78.1(2) . 1_655 ?
O10 Tb1 O11 74.3(3) 1_655 1_655 ?
O1 Tb1 O11 111.6(3) . 1_655 ?
O7 Tb1 O11 138.8(3) . 1_655 ?
O4 Tb1 O2 71.6(3) . . ?
O10 Tb1 O2 116.9(3) 1_655 . ?
O1 Tb1 O2 70.4(3) . . ?
O7 Tb1 O2 145.3(3) . . ?
O11 Tb1 O2 75.6(3) 1_655 . ?
O4 Tb1 O3 76.5(3) . . ?
O10 Tb1 O3 78.7(3) 1_655 . ?
O1 Tb1 O3 147.0(3) . . ?
O7 Tb1 O3 72.4(3) . . ?
O11 Tb1 O3 72.1(3) 1_655 . ?
O2 Tb1 O3 138.3(2) . . ?
O4 Tb1 O6 74.8(2) . . ?
O10 Tb1 O6 136.4(2) 1_655 . ?
O1 Tb1 O6 77.8(3) . . ?
O7 Tb1 O6 69.9(3) . . ?
O11 Tb1 O6 147.4(3) 1_655 . ?
O2 Tb1 O6 78.9(3) . . ?
O3 Tb1 O6 117.7(3) . . ?
C19 O10 Tb1 144.2(7) . 1_455 ?
C1 O6 Tb1 141.3(7) . . ?
N1 Cd2 O8 70.9(3) . . ?
N1 Cd2 O9 108.1(3) . . ?
O8 Cd2 O9 178.3(2) . . ?
N1 Cd2 N6 80.1(3) . . ?
O8 Cd2 N6 108.8(3) . . ?
O9 Cd2 N6 69.6(3) . . ?
N1 Cd2 Cl2 105.8(2) . . ?
O8 Cd2 Cl2 96.94(19) . . ?
O9 Cd2 Cl2 84.61(18) . . ?
N6 Cd2 Cl2 154.0(2) . . ?
N1 Cd2 Cl2 149.3(2) . 2_565 ?
O8 Cd2 Cl2 87.6(2) . 2_565 ?
O9 Cd2 Cl2 92.9(2) . 2_565 ?
N6 Cd2 Cl2 86.7(2) . 2_565 ?
Cl2 Cd2 Cl2 98.18(3) . 2_565 ?
C5 N1 C2 105.7(8) . . ?
C5 N1 Cd2 131.4(6) . . ?
C2 N1 Cd2 112.4(7) . . ?
O12 Cd1 N2 128.9(3) . 4_465 ?
O12 Cd1 O5 76.8(3) . 4_465 ?
N2 Cd1 O5 73.7(3) 4_465 4_465 ?
O12 Cd1 O13 88.3(3) . . ?
N2 Cd1 O13 104.7(3) 4_465 . ?
O5 Cd1 O13 158.0(3) 4_465 . ?
O12 Cd1 Cl1 120.0(2) . . ?
N2 Cd1 Cl1 106.0(3) 4_465 . ?
O5 Cd1 Cl1 100.7(2) 4_465 . ?
O13 Cd1 Cl1 100.8(2) . . ?
C5 N2 C3 105.4(8) . . ?
C5 N2 Cd1 139.5(8) . 4_564 ?
C3 N2 Cd1 114.3(7) . 4_564 ?
C17 C18 N6 110.1(9) . . ?
C17 C18 C19 132.9(10) . . ?
N6 C18 C19 116.9(8) . . ?
N1 C2 C3 107.7(9) . . ?
N1 C2 C1 119.4(9) . . ?
C3 C2 C1 132.6(10) . . ?
N5 C17 C18 104.4(9) . . ?
N5 C17 C20 119.6(9) . . ?
C18 C17 C20 135.9(11) . . ?
N4 C11 C14 123.0(11) . . ?
N2 C3 C2 108.0(10) . . ?
N2 C3 C4 118.3(9) . . ?
C2 C3 C4 133.6(11) . . ?
N6 C16 N5 110.6(9) . . ?
N6 C16 C15 124.3(9) . . ?
N5 C16 C15 125.1(10) . . ?
N3 C8 C7 124.0(11) . . ?
N2 C5 N1 113.1(9) . . ?
N2 C5 C6 124.5(9) . . ?
N1 C5 C6 122.3(9) . . ?
O5 C4 O4 122.2(10) . . ?
O5 C4 C3 118.3(10) . . ?
O4 C4 C3 119.5(9) . . ?
O6 C1 O8 121.2(10) . . ?
O6 C1 C2 123.4(9) . . ?
O8 C1 C2 115.3(9) . . ?
C11 N4 C12 118.5(10) . . ?
C8 N3 C9 118.5(11) . . ?
O10 C19 O9 124.5(10) . . ?
O10 C19 C18 119.2(9) . . ?
O9 C19 C18 116.2(9) . . ?
N4 C12 C13 123.2(10) . . ?
C10 C6 C7 116.8(10) . . ?
C10 C6 C5 123.1(10) . . ?
C7 C6 C5 120.2(9) . . ?
C13 C15 C14 119.5(10) . . ?
C13 C15 C16 121.2(9) . . ?
C14 C15 C16 119.3(9) . . ?
N3 C9 C10 122.2(11) . . ?
C1 O8 Cd2 116.9(7) . . ?
C15 C13 C12 117.2(10) . . ?
C8 C7 C6 117.5(11) . . ?
C4 O5 Cd1 113.6(7) . 4_564 ?
C9 C10 C6 120.9(10) . . ?
C11 C14 C15 118.3(10) . . ?
C16 N5 C17 109.4(9) . . ?
C16 N6 C18 105.5(8) . . ?
C16 N6 Cd2 136.5(7) . . ?
C18 N6 Cd2 115.1(6) . . ?
O11 C20 O12 125.6(10) . . ?
O11 C20 C17 121.8(10) . . ?
O12 C20 C17 112.6(10) . . ?
Cd2 Cl2 Cd2 153.07(12) . 2_564 ?
C20 O12 Cd1 123.5(7) . . ?
C4 O4 Tb1 145.9(7) . . ?
C20 O11 Tb1 142.9(8) . 1_455 ?
C19 O9 Cd2 120.5(7) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.01
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.691
_refine_diff_density_rms         0.138
