#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/39/4313936.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4313936
loop_
_publ_author_name
'Marlon K. Thompson'
'Alan J. Lough'
'Andrew J. P. White'
'David J. Williams'
'Ishenkumba A. Kahwa'
_publ_section_title
;
 Formation of Two Diverse Classes of Poly(amino-alkoxide) Chelates and
 Their Mononuclear and Polynuclear Lanthanide(III) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4828
_journal_page_last               4841
_journal_paper_doi               10.1021/ic020154a
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C81 H215 Cl14 N20 O93 Tb5'
_chemical_formula_weight         4248.63
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           85
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a'
_symmetry_space_group_name_H-M   'P 4/n :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   23.1578(10)
_cell_length_b                   23.1578(10)
_cell_length_c                   14.9189(10)
_cell_measurement_reflns_used    26
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.98
_cell_measurement_theta_min      11.28
_cell_volume                     8000.8(7)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0890
_diffrn_reflns_av_sigmaI/netI    0.0628
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6184
_diffrn_reflns_theta_max         60.01
_diffrn_reflns_theta_min         2.96
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    13.749
_exptl_absorpt_correction_T_max  0.1512
_exptl_absorpt_correction_T_min  0.0365
_exptl_absorpt_correction_type   Ellipsoidal
_exptl_crystal_colour            Clear
_exptl_crystal_density_diffrn    1.764
_exptl_crystal_description       blocks
_exptl_crystal_F_000             4296
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.772
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       0.00005(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.055
_refine_ls_goodness_of_fit_obs   1.150
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         5286
_refine_ls_number_restraints     2046
_refine_ls_restrained_S_all      1.074
_refine_ls_restrained_S_obs      1.066
_refine_ls_R_factor_all          0.1218
_refine_ls_R_factor_obs          0.0791
_refine_ls_shift/esd_max         -0.002
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1437P)²+4.4740P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2514
_refine_ls_wR_factor_obs         0.2035
_reflns_number_observed          3861
_reflns_number_total             5867
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic020154a_3.cif
_cod_data_source_block           KW0003
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1437P)^2^+4.4740P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1437P)^2^+4.4740P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_original_formula_sum        'C81 H215 N20 O93 Cl14 Tb5'
_cod_database_code               4313936
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Tb Tb 0.44259(3) 0.86404(3) 0.25671(5) 0.0612(3) Uani 1 d D .
N1 N 0.4313(6) 0.8690(6) 0.0822(9) 0.055(4) Uani 0.55 d PDU 1
C2 C 0.4620(11) 0.8212(7) 0.0383(14) 0.081(8) Uani 0.55 d PDU 1
H2A H 0.4463(11) 0.8162(7) -0.0230(14) 0.097 Uiso 0.55 calc PR 1
H2B H 0.5033(11) 0.8316(7) 0.0326(14) 0.097 Uiso 0.55 calc PR 1
C3 C 0.4573(9) 0.7668(6) 0.0861(13) 0.076(6) Uani 0.55 d PDU 1
H3A H 0.4793(9) 0.7368(6) 0.0533(13) 0.092 Uiso 0.55 calc PR 1
H3B H 0.4163(9) 0.7547(6) 0.0875(13) 0.092 Uiso 0.55 calc PR 1
N4 N 0.4792(7) 0.7704(7) 0.1788(13) 0.078(9) Uani 0.55 d PDU 1
C5 C 0.5426(7) 0.7676(10) 0.1811(14) 0.092(8) Uani 0.55 d PDU 1
H5A H 0.5547(7) 0.7271(10) 0.1712(14) 0.110 Uiso 0.55 calc PR 1
H5B H 0.5582(7) 0.7910(10) 0.1312(14) 0.110 Uiso 0.55 calc PR 1
C6 C 0.5675(9) 0.7878(8) 0.2646(14) 0.086(8) Uani 0.55 d PDU 1
H6A H 0.6101(9) 0.7845(8) 0.2607(14) 0.104 Uiso 0.55 calc PR 1
H6B H 0.5544(9) 0.7624(8) 0.3138(14) 0.104 Uiso 0.55 calc PR 1
N7 N 0.5525(6) 0.8483(8) 0.2873(11) 0.093(7) Uani 0.55 d PDU 1
C8 C 0.5881(7) 0.8881(7) 0.2335(14) 0.079(7) Uani 0.55 d PDU 1
H8A H 0.6271(7) 0.8906(7) 0.2604(14) 0.095 Uiso 0.55 calc PR 1
H8B H 0.5923(7) 0.8722(7) 0.1723(14) 0.095 Uiso 0.55 calc PR 1
C9 C 0.5640(7) 0.9460(7) 0.2272(14) 0.072(6) Uani 0.55 d PDU 1
H9A H 0.5897(7) 0.9702(7) 0.1899(14) 0.086 Uiso 0.55 calc PR 1
H9B H 0.5626(7) 0.9633(7) 0.2879(14) 0.086 Uiso 0.55 calc PR 1
N10 N 0.5051(6) 0.9468(6) 0.1881(10) 0.062(4) Uani 0.55 d PDU 1
C11 C 0.5090(7) 0.9405(9) 0.0895(11) 0.067(6) Uani 0.55 d PDU 1
H11A H 0.5225(7) 0.9774(9) 0.0634(11) 0.081 Uiso 0.55 calc PR 1
H11B H 0.5380(7) 0.9105(9) 0.0751(11) 0.081 Uiso 0.55 calc PR 1
C12 C 0.4543(8) 0.9249(8) 0.0487(14) 0.088(7) Uani 0.55 d PDU 1
H12A H 0.4594(8) 0.9224(8) -0.0171(14) 0.105 Uiso 0.55 calc PR 1
H12B H 0.4257(8) 0.9557(8) 0.0610(14) 0.105 Uiso 0.55 calc PR 1
C13 C 0.3685(7) 0.8664(9) 0.0625(15) 0.076(6) Uani 0.55 d PDU 1
H13A H 0.3624(7) 0.8736(9) -0.0022(15) 0.092 Uiso 0.55 calc PR 1
H13B H 0.3542(7) 0.8271(9) 0.0760(15) 0.092 Uiso 0.55 calc PR 1
C14 C 0.3350(8) 0.9081(12) 0.1137(12) 0.084(8) Uani 0.55 d PDU 1
H14A H 0.3352(8) 0.9457(12) 0.0821(12) 0.100 Uiso 0.55 calc PR 1
H14B H 0.2945(8) 0.8948(12) 0.1179(12) 0.100 Uiso 0.55 calc PR 1
O15 O 0.3577(6) 0.9153(7) 0.2005(11) 0.076(4) Uani 0.55 d PDU 1
C16 C 0.4543(7) 0.7240(10) 0.2341(17) 0.099(9) Uani 0.55 d PDU 1
H16A H 0.4650(7) 0.6861(10) 0.2084(17) 0.119 Uiso 0.55 calc PR 1
H16B H 0.4706(7) 0.7262(10) 0.2954(17) 0.119 Uiso 0.55 calc PR 1
C17 C 0.3918(7) 0.7286(6) 0.2387(19) 0.073(7) Uani 0.55 d PDU 1
H17A H 0.3747(7) 0.7135(6) 0.1825(19) 0.087 Uiso 0.55 calc PR 1
H17B H 0.3773(7) 0.7049(6) 0.2890(19) 0.087 Uiso 0.55 calc PR 1
O18 O 0.3746(6) 0.7863(5) 0.2509(12) 0.079(4) Uani 0.55 d PDU 1
C19 C 0.5632(9) 0.8589(11) 0.3839(12) 0.102(9) Uani 0.55 d PDU 1
H19A H 0.6028(9) 0.8460(11) 0.3989(12) 0.122 Uiso 0.55 calc PR 1
H19B H 0.5610(9) 0.9010(11) 0.3955(12) 0.122 Uiso 0.55 calc PR 1
C20 C 0.5223(7) 0.8293(12) 0.4421(12) 0.077(8) Uani 0.55 d PDU 1
H20A H 0.5368(7) 0.7901(12) 0.4559(12) 0.092 Uiso 0.55 calc PR 1
H20B H 0.5185(7) 0.8508(12) 0.4992(12) 0.092 Uiso 0.55 calc PR 1
O21 O 0.4679(6) 0.8253(9) 0.3998(12) 0.091(5) Uani 0.55 d PDU 1
C22 C 0.4765(9) 1.0026(8) 0.2093(11) 0.081(7) Uani 0.55 d PDU 1
H22A H 0.5025(9) 1.0347(8) 0.1920(11) 0.097 Uiso 0.55 calc PR 1
H22B H 0.4408(9) 1.0060(8) 0.1731(11) 0.097 Uiso 0.55 calc PR 1
C23 C 0.4619(10) 1.0083(5) 0.3035(13) 0.063(6) Uani 0.55 d PDU 1
H23A H 0.4950(10) 1.0251(5) 0.3362(13) 0.076 Uiso 0.55 calc PR 1
H23B H 0.4287(10) 1.0349(5) 0.3100(13) 0.076 Uiso 0.55 calc PR 1
O24 O 0.4476(8) 0.9543(5) 0.3415(11) 0.085(5) Uani 0.55 d PDU 1
N1' N 0.4489(8) 0.8860(8) 0.0853(11) 0.062(7) Uiso 0.45 d PD 2
C2' C 0.4500(13) 0.8327(9) 0.0306(19) 0.089(13) Uiso 0.45 d PD 2
H2'A H 0.4104(13) 0.8168(9) 0.0270(19) 0.107 Uiso 0.45 calc PR 2
H2'B H 0.4624(13) 0.8426(9) -0.0310(19) 0.107 Uiso 0.45 calc PR 2
C3' C 0.4882(11) 0.7886(10) 0.0657(16) 0.085(9) Uiso 0.45 d PD 2
H3'A H 0.5286(11) 0.8023(10) 0.0611(16) 0.102 Uiso 0.45 calc PR 2
H3'B H 0.4845(11) 0.7533(10) 0.0286(16) 0.102 Uiso 0.45 calc PR 2
N4' N 0.4754(9) 0.7740(9) 0.1601(14) 0.077(11) Uiso 0.45 d PD 2
C5' C 0.5274(11) 0.7429(9) 0.1967(20) 0.090(11) Uiso 0.45 d PD 2
H5'A H 0.5161(11) 0.7199(9) 0.2498(20) 0.108 Uiso 0.45 calc PR 2
H5'B H 0.5428(11) 0.7161(9) 0.1508(20) 0.108 Uiso 0.45 calc PR 2
C6' C 0.5717(10) 0.7845(11) 0.2217(18) 0.078(9) Uiso 0.45 d PD 2
H6'A H 0.5854(10) 0.8049(11) 0.1675(18) 0.093 Uiso 0.45 calc PR 2
H6'B H 0.6050(10) 0.7638(11) 0.2483(18) 0.093 Uiso 0.45 calc PR 2
N7' N 0.5489(8) 0.8272(9) 0.2874(15) 0.087(9) Uiso 0.45 d PD 2
C8' C 0.5904(11) 0.8760(9) 0.2927(17) 0.079(8) Uiso 0.45 d PD 2
H8'A H 0.5864(11) 0.8949(9) 0.3519(17) 0.094 Uiso 0.45 calc PR 2
H8'B H 0.6301(11) 0.8606(9) 0.2883(17) 0.094 Uiso 0.45 calc PR 2
C9' C 0.5820(9) 0.9187(10) 0.2233(17) 0.072(9) Uiso 0.45 d PD 2
H9'A H 0.5923(9) 0.9016(10) 0.1647(17) 0.087 Uiso 0.45 calc PR 2
H9'B H 0.6083(9) 0.9517(10) 0.2343(17) 0.087 Uiso 0.45 calc PR 2
N10' N 0.5216(8) 0.9402(8) 0.2195(13) 0.069(8) Uiso 0.45 d PD 2
C11' C 0.5113(12) 0.9653(9) 0.1294(14) 0.077(8) Uiso 0.45 d PD 2
H11C H 0.4778(12) 0.9918(9) 0.1325(14) 0.092 Uiso 0.45 calc PR 2
H11D H 0.5455(12) 0.9882(9) 0.1113(14) 0.092 Uiso 0.45 calc PR 2
C12' C 0.5002(11) 0.9213(13) 0.0622(16) 0.109(15) Uiso 0.45 d PD 2
H12C H 0.5344(11) 0.8959(13) 0.0570(16) 0.130 Uiso 0.45 calc PR 2
H12D H 0.4940(11) 0.9401(13) 0.0034(16) 0.130 Uiso 0.45 calc PR 2
C13' C 0.3955(9) 0.9185(10) 0.0641(19) 0.081(8) Uiso 0.45 d PD 2
H13C H 0.3975(9) 0.9571(10) 0.0923(19) 0.097 Uiso 0.45 calc PR 2
H13D H 0.3927(9) 0.9239(10) -0.0015(19) 0.097 Uiso 0.45 calc PR 2
C14' C 0.3442(10) 0.8887(22) 0.0959(23) 0.138(22) Uiso 0.45 d PD 2
H14C H 0.3123(10) 0.9168(22) 0.1028(23) 0.165 Uiso 0.45 calc PR 2
H14D H 0.3322(10) 0.8596(22) 0.0510(23) 0.165 Uiso 0.45 calc PR 2
O15' O 0.3541(7) 0.8612(9) 0.1782(13) 0.079(5) Uiso 0.45 d PD 2
C16' C 0.4264(11) 0.7326(14) 0.1636(16) 0.100(11) Uiso 0.45 d PD 2
H16C H 0.3927(11) 0.7491(14) 0.1320(16) 0.120 Uiso 0.45 calc PR 2
H16D H 0.4374(11) 0.6963(14) 0.1329(16) 0.120 Uiso 0.45 calc PR 2
C17' C 0.4113(23) 0.7204(11) 0.2562(19) 0.138(24) Uiso 0.45 d PD 2
H17C H 0.3726(23) 0.7024(11) 0.2582(19) 0.165 Uiso 0.45 calc PR 2
H17D H 0.4393(23) 0.6925(11) 0.2814(19) 0.165 Uiso 0.45 calc PR 2
O18' O 0.4112(10) 0.7706(8) 0.3088(14) 0.085(6) Uiso 0.45 d PD 2
C19' C 0.5481(14) 0.7992(11) 0.3775(18) 0.110(12) Uiso 0.45 d PD 2
H19C H 0.5282(14) 0.7615(11) 0.3732(18) 0.133 Uiso 0.45 calc PR 2
H19D H 0.5883(14) 0.7920(11) 0.3973(18) 0.133 Uiso 0.45 calc PR 2
C20' C 0.5190(26) 0.8348(31) 0.4437(16) 0.305(72) Uiso 0.45 d PD 2
H20C H 0.5029(26) 0.8095(31) 0.4909(16) 0.366 Uiso 0.45 calc PR 2
H20D H 0.5478(26) 0.8605(31) 0.4723(16) 0.366 Uiso 0.45 calc PR 2
O21' O 0.4743(10) 0.8687(11) 0.4082(12) 0.092(7) Uiso 0.45 d PD 2
C22' C 0.5143(9) 0.9871(12) 0.2876(16) 0.085(9) Uiso 0.45 d PD 2
H22C H 0.5241(9) 0.9722(12) 0.3479(16) 0.102 Uiso 0.45 calc PR 2
H22D H 0.5406(9) 1.0196(12) 0.2737(16) 0.102 Uiso 0.45 calc PR 2
C23' C 0.4547(9) 1.0073(10) 0.2867(43) 0.186(40) Uiso 0.45 d PD 2
H23C H 0.4465(9) 1.0286(10) 0.3428(43) 0.223 Uiso 0.45 calc PR 2
H23D H 0.4490(9) 1.0341(10) 0.2358(43) 0.223 Uiso 0.45 calc PR 2
O24' O 0.4164(7) 0.9605(6) 0.2787(14) 0.067(4) Uiso 0.45 d PD 2
O30 O 0.3595(4) 0.8742(5) 0.3677(9) 0.097(3) Uani 1 d . .
Tb' Tb 0.2500 0.2500 0.22550(9) 0.0462(3) Uani 1 d S .
N31 N 0.3305(4) 0.2101(4) 0.3376(7) 0.060(2) Uani 1 d . .
C32 C 0.3639(6) 0.2567(6) 0.3800(10) 0.072(3) Uani 1 d . .
H32A H 0.3923(6) 0.2721(6) 0.3366(10) 0.087 Uiso 1 calc R .
H32B H 0.3854(6) 0.2411(6) 0.4320(10) 0.087 Uiso 1 calc R .
C33 C 0.3249(7) 0.3048(6) 0.4110(10) 0.081(4) Uani 1 d . .
H33A H 0.2985(7) 0.2897(6) 0.4577(10) 0.098 Uiso 1 calc R .
H33B H 0.3487(7) 0.3355(6) 0.4386(10) 0.098 Uiso 1 calc R .
C34 C 0.3696(6) 0.1735(6) 0.2826(11) 0.079(4) Uani 1 d . .
H34A H 0.3483(6) 0.1389(6) 0.2619(11) 0.095 Uiso 1 calc R .
H34B H 0.4023(6) 0.1603(6) 0.3201(11) 0.095 Uiso 1 calc R .
C35 C 0.3930(5) 0.2061(5) 0.2015(11) 0.071(3) Uani 1 d . .
H35A H 0.4243(5) 0.2327(5) 0.2196(11) 0.085 Uiso 1 calc R .
H35B H 0.4083(5) 0.1788(5) 0.1563(11) 0.085 Uiso 1 calc R .
O36 O 0.3456(3) 0.2373(3) 0.1663(6) 0.064(2) Uani 1 d . .
O37 O 0.2500 0.2500 0.0624(10) 0.060(4) Uani 1 d S .
C38 C 0.2500 0.2500 -0.0253(18) 0.068(6) Uani 1 d S .
H38A H 0.2652 0.2869 -0.0472(18) 0.102 Uiso 0.25 d PR .
H38B H 0.2105 0.2447 -0.0472(18) 0.102 Uiso 0.25 d PR .
H38C H 0.2744 0.2184 -0.0472(18) 0.102 Uiso 0.25 d PR .
Cl4 Cl 0.4171(2) 0.34525(15) 0.0314(3) 0.0855(10) Uani 1 d D .
O41 O 0.4636(4) 0.3568(4) -0.0293(8) 0.097(3) Uani 1 d D .
O42 O 0.3666(5) 0.3767(6) 0.0040(10) 0.128(5) Uani 1 d D .
O43 O 0.4040(6) 0.2840(4) 0.0256(9) 0.115(4) Uani 1 d D .
O44 O 0.4315(6) 0.3579(7) 0.1215(8) 0.143(6) Uani 1 d D .
Cl5 Cl 0.5060(3) 0.6450(3) 0.4763(4) 0.138(2) Uani 1 d D .
O51 O 0.5375(12) 0.6596(12) 0.4001(16) 0.227(16) Uani 0.75 d PDU 1
O52 O 0.4849(13) 0.5859(7) 0.4770(19) 0.213(13) Uani 0.75 d PDU 1
O53 O 0.5439(13) 0.6489(15) 0.5546(18) 0.272(20) Uani 0.75 d PDU 1
O54 O 0.4588(11) 0.6843(10) 0.4930(21) 0.208(13) Uani 0.75 d PDU 1
O51' O 0.5108(16) 0.6502(17) 0.3830(12) 0.077(10) Uiso 0.25 d PDU 2
O52' O 0.4514(12) 0.6130(19) 0.4958(30) 0.143(17) Uiso 0.25 d PDU 2
O53' O 0.5001(20) 0.6997(11) 0.5199(25) 0.104(13) Uiso 0.25 d PDU 2
O54' O 0.5510(12) 0.6122(15) 0.5164(22) 0.080(9) Uiso 0.25 d PDU 2
Cl6 Cl 0.3445(2) 0.5611(2) 0.2445(4) 0.1077(14) Uani 1 d D .
O61 O 0.3568(10) 0.5117(8) 0.2963(17) 0.170(14) Uani 0.60 d PD 1
O62 O 0.2920(7) 0.5462(11) 0.1941(14) 0.136(9) Uani 0.60 d PD 1
O63 O 0.3249(13) 0.6070(8) 0.3057(18) 0.211(18) Uani 0.60 d PD 1
O64 O 0.3885(8) 0.5820(10) 0.1903(15) 0.137(9) Uani 0.60 d PD 1
O61' O 0.3078(16) 0.5304(17) 0.3077(23) 0.202(17) Uiso 0.40 d PDU 2
O62' O 0.3911(12) 0.5862(15) 0.2924(23) 0.153(13) Uiso 0.40 d PDU 2
O63' O 0.3674(15) 0.5163(13) 0.1853(22) 0.151(13) Uiso 0.40 d PDU 2
O64' O 0.3124(16) 0.6015(14) 0.1950(24) 0.162(14) Uiso 0.40 d PDU 2
Cl7 Cl 0.2500 0.2500 -0.3331(5) 0.092(2) Uani 1 d SD .
O71 O 0.2151(19) 0.2250(19) -0.2629(26) 0.117(16) Uiso 0.25 d PD -1
O72 O 0.2209(18) 0.2991(14) -0.3698(29) 0.108(15) Uiso 0.25 d PD -1
O73 O 0.3038(13) 0.2681(23) -0.2948(37) 0.173(32) Uiso 0.25 d PD -1
O74 O 0.2593(24) 0.2082(17) -0.4018(26) 0.165(30) Uiso 0.25 d PD -1
Cl8 Cl 0.2500 0.7500 0.0000 0.084(2) Uani 1 d S .
O81 O 0.2760(10) 0.7911(8) -0.0552(11) 0.168(8) Uani 1 d . .
O90 O 0.2375(7) 0.6919(9) 0.2506(14) 0.179(7) Uani 1 d U .
O91 O 0.4870(7) 0.6991(7) 0.7020(13) 0.147(6) Uani 1 d U .
O92 O 0.2147(15) 0.7481(30) 0.4878(35) 0.177(16) Uani 0.50 d PU .
O93 O 0.1173(17) 0.7021(19) 0.5157(26) 0.168(13) Uani 0.50 d PU .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O24' Tb O15' 82.6(7) . . ?
O24' Tb O21' 84.5(8) . . ?
O15' Tb O21' 137.8(8) . . ?
O21 Tb O18 84.9(6) . . ?
O24' Tb O18' 137.2(7) . . ?
O15' Tb O18' 82.7(7) . . ?
O21' Tb O18' 80.1(8) . . ?
O21 Tb O15 133.3(6) . . ?
O18 Tb O15 79.9(5) . . ?
O21 Tb O24 81.2(7) . . ?
O18 Tb O24 133.9(6) . . ?
O15 Tb O24 78.5(6) . . ?
O24' Tb O30 68.0(5) . . ?
O15' Tb O30 70.7(6) . . ?
O21' Tb O30 67.2(6) . . ?
O21 Tb O30 68.8(5) . . ?
O18 Tb O30 66.2(5) . . ?
O18' Tb O30 69.3(6) . . ?
O15 Tb O30 64.6(5) . . ?
O24 Tb O30 67.7(5) . . ?
O24' Tb N10' 64.2(6) . . ?
O15' Tb N10' 121.6(6) . . ?
O21' Tb N10' 87.4(8) . . ?
O18' Tb N10' 152.8(7) . . ?
O30 Tb N10' 127.4(5) . . ?
O21 Tb N4 90.4(7) . . ?
O18 Tb N4 64.6(5) . . ?
O15 Tb N4 120.9(5) . . ?
O24 Tb N4 158.0(6) . . ?
O30 Tb N4 127.8(4) . . ?
O21 Tb N10 119.3(5) . . ?
O18 Tb N10 154.6(6) . . ?
O15 Tb N10 87.4(5) . . ?
O24 Tb N10 63.2(4) . . ?
O30 Tb N10 127.3(4) . . ?
N4 Tb N10 104.8(5) . . ?
O24' Tb N1' 88.1(6) . . ?
O15' Tb N1' 64.4(6) . . ?
O21' Tb N1' 154.7(8) . . ?
O18' Tb N1' 120.5(6) . . ?
O30 Tb N1' 131.3(5) . . ?
N10' Tb N1' 67.7(6) . . ?
O21 Tb N7 63.4(5) . . ?
O18 Tb N7 122.9(5) . . ?
O15 Tb N7 155.7(5) . . ?
O24 Tb N7 89.0(6) . . ?
O30 Tb N7 129.4(5) . . ?
N4 Tb N7 69.1(5) . . ?
N10 Tb N7 68.3(5) . . ?
O21 Tb N1 158.4(6) . . ?
O18 Tb N1 86.1(5) . . ?
O15 Tb N1 63.7(5) . . ?
O24 Tb N1 118.8(5) . . ?
O30 Tb N1 124.5(4) . . ?
N4 Tb N1 68.0(5) . . ?
N10 Tb N1 68.5(4) . . ?
N7 Tb N1 106.1(5) . . ?
O24' Tb N7' 121.7(6) . . ?
O15' Tb N7' 152.2(7) . . ?
O21' Tb N7' 64.0(7) . . ?
O18' Tb N7' 86.3(7) . . ?
O30 Tb N7' 128.3(6) . . ?
N10' Tb N7' 66.5(6) . . ?
N1' Tb N7' 100.4(6) . . ?
O24' Tb N4' 154.7(7) . . ?
O15' Tb N4' 87.6(7) . . ?
O21' Tb N4' 117.7(7) . . ?
O18' Tb N4' 63.6(7) . . ?
O30 Tb N4' 130.0(5) . . ?
N10' Tb N4' 102.4(6) . . ?
N1' Tb N4' 66.7(6) . . ?
N7' Tb N4' 64.7(7) . . ?
C2 N1 C13 110.8(13) . . ?
C2 N1 C12 109.5(12) . . ?
C13 N1 C12 108.6(12) . . ?
C2 N1 Tb 111.2(10) . . ?
C13 N1 Tb 107.0(11) . . ?
C12 N1 Tb 109.7(10) . . ?
C3 C2 N1 113.5(14) . . ?
C2 C3 N4 112.7(13) . . ?
C5 N4 C16 110.2(13) . . ?
C5 N4 C3 111.3(13) . . ?
C16 N4 C3 110.5(13) . . ?
C5 N4 Tb 110.6(11) . . ?
C16 N4 Tb 103.3(12) . . ?
C3 N4 Tb 110.7(10) . . ?
C6 C5 N4 113.8(14) . . ?
C5 C6 N7 114.1(14) . . ?
C8 N7 C6 109.6(13) . . ?
C8 N7 C19 109.4(12) . . ?
C6 N7 C19 109.9(13) . . ?
C8 N7 Tb 111.2(10) . . ?
C6 N7 Tb 108.7(10) . . ?
C19 N7 Tb 108.0(11) . . ?
C9 C8 N7 113.4(13) . . ?
C8 C9 N10 112.9(13) . . ?
C11 N10 C9 109.5(11) . . ?
C11 N10 C22 108.9(12) . . ?
C9 N10 C22 109.7(12) . . ?
C11 N10 Tb 110.5(9) . . ?
C9 N10 Tb 110.3(10) . . ?
C22 N10 Tb 107.9(10) . . ?
C12 C11 N10 112.9(13) . . ?
C11 C12 N1 112.8(14) . . ?
C14 C13 N1 113.1(12) . . ?
O15 C14 C13 111.2(13) . . ?
C14 O15 Tb 123.9(10) . . ?
C17 C16 N4 111.3(13) . . ?
O18 C17 C16 111.0(13) . . ?
C17 O18 Tb 122.2(10) . . ?
C20 C19 N7 113.2(13) . . ?
O21 C20 C19 110.2(12) . . ?
C20 O21 Tb 126.4(10) . . ?
C23 C22 N10 112.9(12) . . ?
O24 C23 C22 111.3(12) . . ?
C23 O24 Tb 124.1(10) . . ?
C2' N1' C13' 108.7(14) . . ?
C2' N1' C12' 108.6(14) . . ?
C13' N1' C12' 109.8(15) . . ?
C2' N1' Tb 112.2(14) . . ?
C13' N1' Tb 105.1(13) . . ?
C12' N1' Tb 112.3(13) . . ?
C3' C2' N1' 113.6(16) . . ?
C2' C3' N4' 112.5(16) . . ?
C3' N4' C16' 109.5(15) . . ?
C3' N4' C5' 107.2(14) . . ?
C16' N4' C5' 106.8(15) . . ?
C3' N4' Tb 113.3(13) . . ?
C16' N4' Tb 105.7(15) . . ?
C5' N4' Tb 114.1(14) . . ?
C6' C5' N4' 109.9(15) . . ?
C5' C6' N7' 110.9(15) . . ?
C8' N7' C6' 108.1(14) . . ?
C8' N7' C19' 106.9(15) . . ?
C6' N7' C19' 107.9(15) . . ?
C8' N7' Tb 111.5(12) . . ?
C6' N7' Tb 115.5(14) . . ?
C19' N7' Tb 106.6(15) . . ?
C9' C8' N7' 113.4(15) . . ?
C8' C9' N10' 112.5(15) . . ?
C11' N10' C9' 108.6(14) . . ?
C11' N10' C22' 108.2(14) . . ?
C9' N10' C22' 108.9(14) . . ?
C11' N10' Tb 110.2(12) . . ?
C9' N10' Tb 115.3(12) . . ?
C22' N10' Tb 105.5(13) . . ?
C12' C11' N10' 112.3(16) . . ?
C11' C12' N1' 111.6(15) . . ?
C14' C13' N1' 111.8(16) . . ?
O15' C14' C13' 111.5(16) . . ?
C14' O15' Tb 124.4(13) . . ?
C17' C16' N4' 110.0(16) . . ?
O18' C17' C16' 111.8(16) . . ?
C17' O18' Tb 124.2(13) . . ?
C20' C19' N7' 111.8(17) . . ?
O21' C20' C19' 113.8(18) . . ?
C20' O21' Tb 124.2(16) . . ?
C23' C22' N10' 109.6(16) . . ?
O24' C23' C22' 110.5(16) . . ?
C23' O24' Tb 125.8(12) . . ?
O36 Tb' O36 82.2(2) 4 2 ?
O36 Tb' O36 136.8(4) 4 3 ?
O36 Tb' O36 82.2(2) 2 3 ?
O36 Tb' O36 82.2(2) 4 . ?
O36 Tb' O36 136.8(4) 2 . ?
O36 Tb' O36 82.22(15) 3 . ?
O36 Tb' O37 68.4(2) 4 . ?
O36 Tb' O37 68.4(2) 2 . ?
O36 Tb' O37 68.4(2) 3 . ?
O36 Tb' O37 68.4(2) . . ?
O36 Tb' N31 89.8(3) 4 . ?
O36 Tb' N31 156.4(3) 2 . ?
O36 Tb' N31 117.7(3) 3 . ?
O36 Tb' N31 62.9(3) . . ?
O37 Tb' N31 128.8(2) . . ?
O36 Tb' N31 156.4(3) 4 3 ?
O36 Tb' N31 117.7(3) 2 3 ?
O36 Tb' N31 62.9(3) 3 3 ?
O36 Tb' N31 89.8(3) . 3 ?
O37 Tb' N31 128.8(2) . 3 ?
N31 Tb' N31 66.9(3) . 3 ?
O36 Tb' N31 117.7(3) 4 2 ?
O36 Tb' N31 62.9(3) 2 2 ?
O36 Tb' N31 89.8(3) 3 2 ?
O36 Tb' N31 156.4(3) . 2 ?
O37 Tb' N31 128.8(2) . 2 ?
N31 Tb' N31 102.4(5) . 2 ?
N31 Tb' N31 66.9(3) 3 2 ?
O36 Tb' N31 62.9(3) 4 4 ?
O36 Tb' N31 89.8(3) 2 4 ?
O36 Tb' N31 156.4(3) 3 4 ?
O36 Tb' N31 117.7(3) . 4 ?
O37 Tb' N31 128.8(2) . 4 ?
N31 Tb' N31 66.9(3) . 4 ?
N31 Tb' N31 102.4(5) 3 4 ?
N31 Tb' N31 66.9(3) 2 4 ?
C32 N31 C33 107.1(11) . 4 ?
C32 N31 C34 109.6(10) . . ?
C33 N31 C34 109.8(10) 4 . ?
C32 N31 Tb' 112.5(7) . . ?
C33 N31 Tb' 111.8(7) 4 . ?
C34 N31 Tb' 106.1(7) . . ?
N31 C32 C33 111.0(11) . . ?
N31 C33 C32 113.4(11) 3 . ?
N31 C34 C35 111.8(10) . . ?
O36 C35 C34 105.8(10) . . ?
C35 O36 Tb' 129.8(8) . . ?
C38 O37 Tb' 180.000(1) . . ?
O44 Cl4 O41 112.7(8) . . ?
O44 Cl4 O42 110.9(8) . . ?
O41 Cl4 O42 109.7(7) . . ?
O44 Cl4 O43 107.9(8) . . ?
O41 Cl4 O43 107.5(6) . . ?
O42 Cl4 O43 107.8(8) . . ?
O51' Cl5 O54' 113.9(15) . . ?
O51' Cl5 O53' 112.6(15) . . ?
O54' Cl5 O53' 110.6(15) . . ?
O51 Cl5 O54 112.7(13) . . ?
O51 Cl5 O52 114.3(13) . . ?
O54 Cl5 O52 109.7(13) . . ?
O51 Cl5 O53 108.8(14) . . ?
O54 Cl5 O53 106.1(14) . . ?
O52 Cl5 O53 104.7(13) . . ?
O51' Cl5 O52' 107.6(15) . . ?
O54' Cl5 O52' 105.8(15) . . ?
O53' Cl5 O52' 105.6(15) . . ?
O64 Cl6 O61 117.0(12) . . ?
O64' Cl6 O62' 113.2(15) . . ?
O64' Cl6 O61' 110.9(15) . . ?
O62' Cl6 O61' 108.5(15) . . ?
O64' Cl6 O63' 110.3(15) . . ?
O62' Cl6 O63' 108.7(14) . . ?
O61' Cl6 O63' 104.8(14) . . ?
O64 Cl6 O62 113.0(12) . . ?
O61 Cl6 O62 104.8(11) . . ?
O64 Cl6 O63 109.6(11) . . ?
O61 Cl6 O63 107.9(13) . . ?
O62 Cl6 O63 103.4(12) . . ?
O74 Cl7 O74 58.9(24) 4 2 ?
O74 Cl7 O74 58.9(24) 4 . ?
O74 Cl7 O74 88.1(41) 2 . ?
O74 Cl7 O74 88.1(41) 4 3 ?
O74 Cl7 O74 58.9(24) 2 3 ?
O74 Cl7 O74 58.9(24) . 3 ?
O74 Cl7 O72 27.6(33) 4 3 ?
O74 Cl7 O72 85.6(27) 2 3 ?
O74 Cl7 O72 61.7(29) . 3 ?
O74 Cl7 O72 109.6(17) 3 3 ?
O74 Cl7 O72 109.6(17) 4 4 ?
O74 Cl7 O72 61.7(29) 2 4 ?
O74 Cl7 O72 85.6(27) . 4 ?
O74 Cl7 O72 27.6(32) 3 4 ?
O72 Cl7 O72 134.9(38) 3 4 ?
O74 Cl7 O72 85.6(27) 4 2 ?
O74 Cl7 O72 109.6(17) 2 2 ?
O74 Cl7 O72 27.6(32) . 2 ?
O74 Cl7 O72 61.7(29) 3 2 ?
O72 Cl7 O72 81.6(13) 3 2 ?
O72 Cl7 O72 81.6(13) 4 2 ?
O74 Cl7 O72 61.7(29) 4 . ?
O74 Cl7 O72 27.6(32) 2 . ?
O74 Cl7 O72 109.6(17) . . ?
O74 Cl7 O72 85.6(27) 3 . ?
O72 Cl7 O72 81.6(13) 3 . ?
O72 Cl7 O72 81.6(13) 4 . ?
O72 Cl7 O72 134.9(38) 2 . ?
O74 Cl7 O73 157.0(31) 4 . ?
O74 Cl7 O73 102.7(36) 2 . ?
O74 Cl7 O73 110.6(17) . . ?
O74 Cl7 O73 69.6(31) 3 . ?
O72 Cl7 O73 168.9(19) 3 . ?
O72 Cl7 O73 47.4(26) 4 . ?
O72 Cl7 O73 88.6(24) 2 . ?
O72 Cl7 O73 109.2(17) . . ?
O74 Cl7 O73 69.6(31) 4 2 ?
O74 Cl7 O73 110.6(17) 2 2 ?
O74 Cl7 O73 102.7(35) . 2 ?
O74 Cl7 O73 157.0(30) 3 2 ?
O72 Cl7 O73 47.4(26) 3 2 ?
O72 Cl7 O73 168.9(19) 4 2 ?
O72 Cl7 O73 109.2(17) 2 2 ?
O72 Cl7 O73 88.6(24) . 2 ?
O73 Cl7 O73 133.1(46) . 2 ?
O74 Cl7 O73 102.7(36) 4 3 ?
O74 Cl7 O73 69.6(31) 2 3 ?
O74 Cl7 O73 157.0(30) . 3 ?
O74 Cl7 O73 110.6(17) 3 3 ?
O72 Cl7 O73 109.2(17) 3 3 ?
O72 Cl7 O73 88.6(24) 4 3 ?
O72 Cl7 O73 168.9(19) 2 3 ?
O72 Cl7 O73 47.4(26) . 3 ?
O73 Cl7 O73 80.9(17) . 3 ?
O73 Cl7 O73 80.9(17) 2 3 ?
O74 Cl7 O73 110.6(17) 4 4 ?
O74 Cl7 O73 157.0(31) 2 4 ?
O74 Cl7 O73 69.6(31) . 4 ?
O74 Cl7 O73 102.7(35) 3 4 ?
O72 Cl7 O73 88.6(24) 3 4 ?
O72 Cl7 O73 109.2(17) 4 4 ?
O72 Cl7 O73 47.4(26) 2 4 ?
O72 Cl7 O73 168.9(19) . 4 ?
O73 Cl7 O73 80.9(17) . 4 ?
O73 Cl7 O73 80.9(17) 2 4 ?
O73 Cl7 O73 133.1(46) 3 4 ?
O74 Cl7 O71 94.6(26) 4 . ?
O74 Cl7 O71 135.1(30) 2 . ?
O74 Cl7 O71 109.5(17) . . ?
O74 Cl7 O71 164.1(24) 3 . ?
O72 Cl7 O71 69.1(29) 3 . ?
O72 Cl7 O71 155.7(27) 4 . ?
O72 Cl7 O71 102.9(30) 2 . ?
O72 Cl7 O71 109.4(16) . . ?
O73 Cl7 O71 108.4(17) . . ?
O73 Cl7 O71 26.8(37) 2 . ?
O73 Cl7 O71 84.1(26) 3 . ?
O73 Cl7 O71 61.8(27) 4 . ?
O74 Cl7 O71 109.5(17) 4 4 ?
O74 Cl7 O71 94.6(26) 2 4 ?
O74 Cl7 O71 164.1(24) . 4 ?
O74 Cl7 O71 135.1(29) 3 4 ?
O72 Cl7 O71 102.9(30) 3 4 ?
O72 Cl7 O71 109.4(16) 4 4 ?
O72 Cl7 O71 155.7(27) 2 4 ?
O72 Cl7 O71 69.1(29) . 4 ?
O73 Cl7 O71 84.1(26) . 4 ?
O73 Cl7 O71 61.8(27) 2 4 ?
O73 Cl7 O71 26.8(37) 3 4 ?
O73 Cl7 O71 108.4(16) 4 4 ?
O71 Cl7 O71 58.3(25) . 4 ?
O74 Cl7 O71 164.1(24) 4 2 ?
O74 Cl7 O71 109.5(17) 2 2 ?
O74 Cl7 O71 135.1(30) . 2 ?
O74 Cl7 O71 94.6(26) 3 2 ?
O72 Cl7 O71 155.7(27) 3 2 ?
O72 Cl7 O71 69.1(29) 4 2 ?
O72 Cl7 O71 109.4(16) 2 2 ?
O72 Cl7 O71 102.9(30) . 2 ?
O73 Cl7 O71 26.8(37) . 2 ?
O73 Cl7 O71 108.4(16) 2 2 ?
O73 Cl7 O71 61.8(27) 3 2 ?
O73 Cl7 O71 84.1(26) 4 2 ?
O71 Cl7 O71 87.1(42) . 2 ?
O71 Cl7 O71 58.3(25) 4 2 ?
O74 Cl7 O71 135.1(30) 4 3 ?
O74 Cl7 O71 164.1(24) 2 3 ?
O74 Cl7 O71 94.6(26) . 3 ?
O74 Cl7 O71 109.5(17) 3 3 ?
O72 Cl7 O71 109.4(16) 3 3 ?
O72 Cl7 O71 102.9(30) 4 3 ?
O72 Cl7 O71 69.1(29) 2 3 ?
O72 Cl7 O71 155.7(27) . 3 ?
O73 Cl7 O71 61.8(27) . 3 ?
O73 Cl7 O71 84.1(26) 2 3 ?
O73 Cl7 O71 108.4(17) 3 3 ?
O73 Cl7 O71 26.8(37) 4 3 ?
O71 Cl7 O71 58.3(25) . 3 ?
O71 Cl7 O71 87.1(42) 4 3 ?
O71 Cl7 O71 58.3(25) 2 3 ?
O81 Cl8 O81 110.4(7) 2_565 8_665 ?
O81 Cl8 O81 107.7(13) 2_565 . ?
O81 Cl8 O81 110.4(7) 8_665 . ?
O81 Cl8 O81 110.4(7) 2_565 7_565 ?
O81 Cl8 O81 107.7(13) 8_665 7_565 ?
O81 Cl8 O81 110.4(7) . 7_565 ?
O92 O92 O92 84.9(28) 7_566 8_666 ?
O92 O92 O92 47.6(14) 7_566 2_565 ?
O92 O92 O92 47.6(14) 8_666 2_565 ?
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
Tb O24' 2.338(15) . ?
Tb O15' 2.36(2) . ?
Tb O21' 2.38(2) . ?
Tb O21 2.388(15) . ?
Tb O18 2.392(13) . ?
Tb O18' 2.41(2) . ?
Tb O15 2.446(12) . ?
Tb O24 2.446(14) . ?
Tb O30 2.549(10) . ?
Tb N10' 2.60(2) . ?
Tb N4 2.60(2) . ?
Tb N10 2.611(13) . ?
Tb N1' 2.61(2) . ?
Tb N7 2.612(14) . ?
Tb N1 2.619(14) . ?
Tb N7' 2.64(2) . ?
Tb N4' 2.65(2) . ?
N1 C2 1.47(2) . ?
N1 C13 1.49(2) . ?
N1 C12 1.49(2) . ?
C2 C3 1.453(10) . ?
C3 N4 1.48(2) . ?
N4 C5 1.47(2) . ?
N4 C16 1.47(2) . ?
C5 C6 1.451(10) . ?
C6 N7 1.48(2) . ?
N7 C8 1.47(2) . ?
N7 C19 1.48(2) . ?
C8 C9 1.455(10) . ?
C9 N10 1.48(2) . ?
N10 C11 1.48(2) . ?
N10 C22 1.49(2) . ?
C11 C12 1.452(10) . ?
C13 C14 1.455(10) . ?
C14 O15 1.408(10) . ?
C16 C17 1.453(10) . ?
C17 O18 1.407(9) . ?
C19 C20 1.456(10) . ?
C20 O21 1.413(9) . ?
C22 C23 1.452(10) . ?
C23 O24 1.412(9) . ?
N1' C2' 1.48(2) . ?
N1' C13' 1.48(2) . ?
N1' C12' 1.48(2) . ?
C2' C3' 1.448(10) . ?
C3' N4' 1.48(2) . ?
N4' C16' 1.49(2) . ?
N4' C5' 1.50(2) . ?
C5' C6' 1.456(10) . ?
C6' N7' 1.49(2) . ?
N7' C8' 1.49(2) . ?
N7' C19' 1.49(2) . ?
C8' C9' 1.445(10) . ?
C9' N10' 1.49(2) . ?
N10' C11' 1.48(2) . ?
N10' C22' 1.50(2) . ?
C11' C12' 1.452(10) . ?
C13' C14' 1.454(10) . ?
C14' O15' 1.402(10) . ?
C16' C17' 1.453(10) . ?
C17' O18' 1.403(10) . ?
C19' C20' 1.452(10) . ?
C20' O21' 1.402(10) . ?
C22' C23' 1.457(10) . ?
C23' O24' 1.406(10) . ?
Tb' O36 2.401(7) 4 ?
Tb' O36 2.401(7) 2 ?
Tb' O36 2.401(7) 3 ?
Tb' O36 2.401(7) . ?
Tb' O37 2.43(2) . ?
Tb' N31 2.669(9) . ?
Tb' N31 2.669(9) 3 ?
Tb' N31 2.669(9) 2 ?
Tb' N31 2.669(9) 4 ?
N31 C32 1.471(15) . ?
N31 C33 1.49(2) 4 ?
N31 C34 1.49(2) . ?
C32 C33 1.51(2) . ?
C33 N31 1.49(2) 3 ?
C34 C35 1.53(2) . ?
C35 O36 1.416(14) . ?
O37 C38 1.31(3) . ?
Cl4 O44 1.415(12) . ?
Cl4 O41 1.432(10) . ?
Cl4 O42 1.438(10) . ?
Cl4 O43 1.453(10) . ?
Cl5 O51 1.39(2) . ?
Cl5 O51' 1.40(2) . ?
Cl5 O54' 1.42(2) . ?
Cl5 O53' 1.43(2) . ?
Cl5 O54 1.443(15) . ?
Cl5 O52 1.454(15) . ?
Cl5 O53 1.46(2) . ?
Cl5 O52' 1.49(2) . ?
Cl6 O64 1.387(14) . ?
Cl6 O64' 1.40(2) . ?
Cl6 O61 1.410(15) . ?
Cl6 O62' 1.42(2) . ?
Cl6 O61' 1.46(2) . ?
Cl6 O63' 1.46(2) . ?
Cl6 O62 1.472(14) . ?
Cl6 O63 1.473(15) . ?
Cl7 O74 1.43(2) 4 ?
Cl7 O74 1.43(2) 2 ?
Cl7 O74 1.43(2) . ?
Cl7 O74 1.43(2) 3 ?
Cl7 O72 1.43(2) 3 ?
Cl7 O72 1.43(2) 4 ?
Cl7 O72 1.43(2) 2 ?
Cl7 O72 1.43(2) . ?
Cl7 O73 1.43(2) . ?
Cl7 O73 1.43(2) 2 ?
Cl7 O73 1.43(2) 3 ?
Cl7 O73 1.43(2) 4 ?
Cl7 O71 1.44(2) . ?
Cl7 O71 1.44(2) 4 ?
Cl7 O71 1.44(2) 2 ?
Cl7 O71 1.44(2) 3 ?
Cl8 O81 1.396(14) 2_565 ?
Cl8 O81 1.396(14) 8_665 ?
Cl8 O81 1.396(14) . ?
Cl8 O81 1.396(14) 7_565 ?
O92 O92 1.21(5) 7_566 ?
O92 O92 1.21(5) 8_666 ?
O92 O92 1.64(7) 2_565 ?
