#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:15:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178943 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117285.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_4117285
loop_
_publ_author_name
'Yan-Zhen Zheng'
'Marco Evangelisti'
'Floriana Tuna'
'Richard E. P. Winpenny'
_publ_section_title
;
 Co-Ln Mixed-Metal Phosphonate Grids and Cages as Molecular Magnetic
 Refrigerants
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1057
_journal_page_last               1065
_journal_paper_doi               10.1021/ja208367k
_journal_volume                  134
_journal_year                    2012
_chemical_formula_sum            'C112 H222 Co8 N4 O73 P8 Tb8'
_chemical_formula_weight         4783.50
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.0290(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.5222(17)
_cell_length_b                   20.7264(11)
_cell_length_c                   25.0267(12)
_cell_measurement_temperature    100(2)
_cell_volume                     18021.3(16)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            45563
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    3.961
_exptl_absorpt_correction_T_max  0.5880
_exptl_absorpt_correction_T_min  0.1482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            block
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_description       needle
_exptl_crystal_F_000             9448
_exptl_crystal_size_max          0.66
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_refine_diff_density_max         3.781
_refine_diff_density_min         -3.782
_refine_diff_density_rms         0.220
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1330
_refine_ls_number_reflns         15868
_refine_ls_number_restraints     2221
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1357
_refine_ls_R_factor_gt           0.1003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0992P)²+778.1505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2398
_refine_ls_wR_factor_ref         0.2754
_reflns_number_gt                11118
_reflns_number_total             15868
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208367k_si_018.cif
_cod_data_source_block           cotbm
_cod_database_code               4117285
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'
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 0.55996(2) 1.66773(4) 0.83851(4) 0.0694(3) Uani 1 1 d U . .
Tb2 Tb 0.63492(3) 1.53950(8) 0.89259(4) 0.1103(5) Uani 1 1 d U . .
Tb3 Tb 0.65214(3) 1.29574(6) 0.82188(4) 0.0974(4) Uani 1 1 d DU . .
Tb4 Tb 0.58797(6) 1.16372(9) 0.78202(9) 0.0661(4) Uani 0.5192(18) 1 d PDU . 1
O34 O 0.5953(4) 1.2699(8) 0.7674(11) 0.070(2) Uani 0.5192(18) 1 d PDU . 1
H34D H 0.5924 1.2827 0.7282 0.084 Uiso 0.5192(18) 1 calc PR . 1
C81 C 0.6524(7) 1.1535(11) 0.8740(8) 0.111(3) Uani 0.5192(18) 1 d PDU . 1
C90 C 0.6858(7) 1.1324(13) 0.9178(10) 0.120(4) Uani 0.5192(18) 1 d PDU . 1
O22 O 0.6421(8) 1.2078(12) 0.8517(11) 0.102(2) Uani 0.5192(18) 1 d PDU . 1
O38 O 0.6286(7) 1.1077(14) 0.8540(9) 0.110(3) Uani 0.5192(18) 1 d PDU . 1
C88 C 0.6708(10) 1.0845(17) 0.9558(10) 0.133(7) Uani 0.5192(18) 1 d PDU . 1
H88A H 0.6508 1.1054 0.9715 0.200 Uiso 0.5192(18) 1 calc PR . 1
H88B H 0.6921 1.0710 0.9852 0.200 Uiso 0.5192(18) 1 calc PR . 1
H88C H 0.6599 1.0466 0.9347 0.200 Uiso 0.5192(18) 1 calc PR . 1
C85 C 0.7146(8) 1.0999(18) 0.8901(15) 0.129(7) Uani 0.5192(18) 1 d PDU . 1
H85A H 0.7240 1.1310 0.8665 0.193 Uiso 0.5192(18) 1 calc PR . 1
H85B H 0.7022 1.0637 0.8680 0.193 Uiso 0.5192(18) 1 calc PR . 1
H85C H 0.7363 1.0839 0.9178 0.193 Uiso 0.5192(18) 1 calc PR . 1
C91 C 0.7041(10) 1.1903(17) 0.9507(15) 0.134(9) Uani 0.5192(18) 1 d PDU . 1
H91A H 0.7130 1.2211 0.9263 0.201 Uiso 0.5192(18) 1 calc PR . 1
H91B H 0.7261 1.1758 0.9787 0.201 Uiso 0.5192(18) 1 calc PR . 1
H91C H 0.6851 1.2112 0.9683 0.201 Uiso 0.5192(18) 1 calc PR . 1
Tb4' Tb 0.56808(7) 1.16402(10) 0.75424(10) 0.0661(4) Uani 0.4808(18) 1 d PU . 2
O34' O 0.5862(7) 1.2775(13) 0.7676(13) 0.066(2) Uani 0.4808(18) 1 d PU . 2
H34E H 0.5827 1.3001 0.7316 0.080 Uiso 0.4808(18) 1 calc PR . 2
C81' C 0.6524(9) 1.1718(14) 0.8654(15) 0.109(3) Uani 0.4808(18) 1 d PDU . 2
O22' O 0.6209(8) 1.1738(16) 0.8293(11) 0.096(2) Uani 0.4808(18) 1 d PDU . 2
O38' O 0.6811(8) 1.2084(15) 0.8850(13) 0.110(3) Uani 0.4808(18) 1 d PDU . 2
C90' C 0.6646(8) 1.1041(14) 0.8804(11) 0.119(3) Uani 0.4808(18) 1 d PDU . 2
C91' C 0.6321(12) 1.0617(18) 0.8866(19) 0.133(7) Uani 0.4808(18) 1 d PDU . 2
H91D H 0.6419 1.0187 0.8984 0.199 Uiso 0.4808(18) 1 calc PR . 2
H91E H 0.6138 1.0583 0.8514 0.199 Uiso 0.4808(18) 1 calc PR . 2
H91F H 0.6191 1.0801 0.9139 0.199 Uiso 0.4808(18) 1 calc PR . 2
C85' C 0.6827(13) 1.072(2) 0.8384(17) 0.136(7) Uani 0.4808(18) 1 d PDU . 2
H85D H 0.6886 1.0273 0.8488 0.205 Uiso 0.4808(18) 1 calc PR . 2
H85E H 0.7065 1.0951 0.8360 0.205 Uiso 0.4808(18) 1 calc PR . 2
H85F H 0.6648 1.0738 0.8028 0.205 Uiso 0.4808(18) 1 calc PR . 2
C88' C 0.6936(11) 1.099(2) 0.9328(15) 0.134(6) Uani 0.4808(18) 1 d PDU . 2
H88D H 0.7004 1.0539 0.9404 0.202 Uiso 0.4808(18) 1 calc PR . 2
H88E H 0.6827 1.1171 0.9625 0.202 Uiso 0.4808(18) 1 calc PR . 2
H88F H 0.7167 1.1236 0.9298 0.202 Uiso 0.4808(18) 1 calc PR . 2
Co1 Co 0.56247(6) 1.51659(10) 0.77636(8) 0.0548(5) Uani 1 1 d U . .
Co2 Co 0.5000 1.78641(17) 0.7500 0.0928(13) Uani 1 2 d SU . .
Co3 Co 0.55287(7) 1.31408(11) 0.81061(10) 0.0693(6) Uani 1 1 d DU . .
Co4 Co 0.71123(8) 1.4193(2) 0.91083(12) 0.1243(13) Uani 1 1 d U . .
Co5 Co 0.5000 1.0443(2) 0.7500 0.1224(14) Uani 1 2 d SU . .
P1 P 0.54297(13) 1.6649(2) 0.71269(19) 0.0634(10) Uani 1 1 d U . .
P2 P 0.65709(14) 1.4665(3) 0.7964(2) 0.0825(13) Uani 1 1 d U . .
P3 P 0.6283(5) 1.3786(10) 0.9175(7) 0.0949(14) Uani 0.50 1 d PU . 1
P3' P 0.6212(5) 1.3614(10) 0.9098(7) 0.0949(14) Uani 0.50 1 d PU . 2
P4 P 0.5014(4) 1.1676(5) 0.8162(5) 0.074(2) Uani 0.5192(18) 1 d PDU . 1
O23 O 0.5345(6) 1.2195(10) 0.8172(10) 0.074(2) Uani 0.5192(18) 1 d PDU . 1
O21 O 0.5181(8) 1.1059(11) 0.7915(12) 0.092(3) Uani 0.5192(18) 1 d PDU . 1
O36 O 0.4590(6) 1.1864(12) 0.7841(11) 0.077(4) Uani 0.5192(18) 1 d PDU . 1
C55 C 0.4996(6) 1.1487(10) 0.8879(14) 0.080(3) Uani 0.5192(18) 1 d PDU . 1
C56 C 0.4697(9) 1.0937(13) 0.8869(13) 0.082(4) Uani 0.5192(18) 1 d PDU . 1
H56A H 0.4677 1.0832 0.9244 0.124 Uiso 0.5192(18) 1 calc PR . 1
H56B H 0.4781 1.0553 0.8696 0.124 Uiso 0.5192(18) 1 calc PR . 1
H56C H 0.4446 1.1077 0.8661 0.124 Uiso 0.5192(18) 1 calc PR . 1
C57 C 0.5404(9) 1.1271(15) 0.9175(11) 0.087(4) Uani 0.5192(18) 1 d PDU . 1
H57A H 0.5402 1.1166 0.9556 0.131 Uiso 0.5192(18) 1 calc PR . 1
H57B H 0.5588 1.1621 0.9164 0.131 Uiso 0.5192(18) 1 calc PR . 1
H57C H 0.5481 1.0889 0.8993 0.131 Uiso 0.5192(18) 1 calc PR . 1
C80 C 0.4868(9) 1.2109(14) 0.9138(11) 0.082(4) Uani 0.5192(18) 1 d PDU . 1
H80A H 0.4847 1.2020 0.9516 0.123 Uiso 0.5192(18) 1 calc PR . 1
H80B H 0.4616 1.2249 0.8928 0.123 Uiso 0.5192(18) 1 calc PR . 1
H80C H 0.5057 1.2452 0.9135 0.123 Uiso 0.5192(18) 1 calc PR . 1
P4' P 0.5216(4) 1.1678(5) 0.8436(5) 0.0741(19) Uani 0.4808(18) 1 d PDU . 2
O23' O 0.5527(8) 1.2198(12) 0.8385(11) 0.073(3) Uani 0.4808(18) 1 d PU . 2
O21' O 0.5372(9) 1.1071(13) 0.8180(12) 0.089(3) Uani 0.4808(18) 1 d PU . 2
O36' O 0.4784(9) 1.1853(12) 0.8120(11) 0.070(3) Uani 0.4808(18) 1 d PU . 2
C55' C 0.5225(6) 1.1499(10) 0.9165(15) 0.080(4) Uani 0.4808(18) 1 d PDU . 2
C80' C 0.5111(10) 1.2114(15) 0.9426(12) 0.082(4) Uani 0.4808(18) 1 d PDU . 2
H80D H 0.5098 1.2027 0.9807 0.123 Uiso 0.4808(18) 1 calc PR . 2
H80E H 0.4859 1.2259 0.9225 0.123 Uiso 0.4808(18) 1 calc PR . 2
H80F H 0.5303 1.2450 0.9414 0.123 Uiso 0.4808(18) 1 calc PR . 2
C57' C 0.5632(9) 1.1288(16) 0.9432(12) 0.087(4) Uani 0.4808(18) 1 d PDU . 2
H57D H 0.5643 1.1186 0.9817 0.131 Uiso 0.4808(18) 1 calc PR . 2
H57E H 0.5812 1.1639 0.9407 0.131 Uiso 0.4808(18) 1 calc PR . 2
H57F H 0.5702 1.0906 0.9244 0.131 Uiso 0.4808(18) 1 calc PR . 2
C56' C 0.4935(10) 1.0960(14) 0.9182(14) 0.082(4) Uani 0.4808(18) 1 d PDU . 2
H56D H 0.4924 1.0867 0.9563 0.124 Uiso 0.4808(18) 1 calc PR . 2
H56E H 0.5014 1.0571 0.9012 0.124 Uiso 0.4808(18) 1 calc PR . 2
H56F H 0.4680 1.1095 0.8982 0.124 Uiso 0.4808(18) 1 calc PR . 2
O2 O 0.5607(3) 1.6120(5) 0.7535(4) 0.0599(18) Uani 1 1 d U . .
O3 O 0.5699(3) 1.5567(6) 0.8520(4) 0.0696(17) Uani 1 1 d U . .
H3D H 0.5522 1.5376 0.8740 0.084 Uiso 1 1 calc R . .
O4 O 0.5430(3) 1.7249(5) 0.7497(5) 0.074(2) Uani 1 1 d U . .
O5 O 0.6221(3) 1.5095(7) 0.7970(5) 0.079(2) Uani 1 1 d U . .
O6 O 0.5031(3) 1.6495(5) 0.6799(5) 0.065(2) Uani 1 1 d U . .
O7 O 0.6131(3) 1.4387(8) 0.9066(4) 0.0947(19) Uani 1 1 d U . .
O9 O 0.6477(3) 1.3955(7) 0.7869(4) 0.077(2) Uani 1 1 d U . .
O10 O 0.5646(4) 1.6569(7) 0.9300(5) 0.089(3) Uani 1 1 d DU . .
O46 O 0.6015(4) 1.3244(7) 0.8685(5) 0.086(2) Uani 1 1 d U . .
O45 O 0.6829(3) 1.4801(8) 0.8537(5) 0.094(2) Uani 1 1 d U . .
O20 O 0.5760(12) 1.0628(18) 0.7313(15) 0.110(4) Uani 0.5192(18) 1 d PU . 1
O20' O 0.5883(13) 1.062(2) 0.7539(17) 0.113(4) Uani 0.4808(18) 1 d PU . 2
O24 O 0.5298(11) 0.9873(15) 0.7163(15) 0.117(5) Uani 0.5192(18) 1 d PU . 1
O24' O 0.5477(12) 0.9810(16) 0.7497(17) 0.116(5) Uani 0.4808(18) 1 d PU . 2
C21 C 0.5732(6) 1.6790(9) 0.6636(9) 0.084(4) Uani 1 1 d U . .
O13 O 0.5530(5) 1.7723(7) 0.8617(7) 0.120(4) Uani 1 1 d U . .
C24 C 0.6831(6) 1.4946(11) 0.7456(8) 0.088(4) Uani 1 1 d U . .
O14 O 0.6719(9) 1.365(2) 0.9125(13) 0.096(3) Uani 0.5192(18) 1 d PU . 1
O14' O 0.6621(9) 1.349(2) 0.9051(14) 0.095(2) Uani 0.4808(18) 1 d PU . 2
O16 O 0.7176(4) 1.3085(9) 0.8394(7) 0.116(3) Uani 1 1 d DU . .
C27 C 0.5280(6) 1.6324(14) 1.0143(9) 0.114(6) Uani 1 1 d U . .
H27A H 0.5209 1.6293 1.0499 0.172 Uiso 1 1 calc R . .
H27B H 0.5114 1.6041 0.9882 0.172 Uiso 1 1 calc R . .
H27C H 0.5249 1.6770 1.0012 0.172 Uiso 1 1 calc R . .
O11 O 0.6111(4) 1.5843(9) 0.9618(6) 0.113(3) Uani 1 1 d DU . .
C29 C 0.5464(9) 1.8739(12) 0.9037(13) 0.132(5) Uani 1 1 d U . .
O17 O 0.7553(4) 1.3795(9) 0.8890(6) 0.114(3) Uani 1 1 d DU . .
C34 C 0.6563(6) 1.4864(11) 0.6893(8) 0.094(5) Uani 1 1 d U . .
H34A H 0.6697 1.4998 0.6607 0.141 Uiso 1 1 calc R . .
H34B H 0.6333 1.5132 0.6875 0.141 Uiso 1 1 calc R . .
H34C H 0.6486 1.4411 0.6839 0.141 Uiso 1 1 calc R . .
O19 O 0.6665(4) 1.2445(7) 0.7466(6) 0.097(3) Uani 1 1 d U . .
O18 O 0.6154(8) 1.1722(14) 0.7036(12) 0.089(3) Uani 0.5192(18) 1 d PU . 1
O18' O 0.6338(9) 1.1681(15) 0.7297(13) 0.089(4) Uani 0.4808(18) 1 d PU . 2
C38 C 0.5568(6) 1.7349(9) 0.6258(9) 0.094(5) Uani 1 1 d U . .
H38A H 0.5732 1.7425 0.5994 0.141 Uiso 1 1 calc R . .
H38B H 0.5560 1.7740 0.6475 0.141 Uiso 1 1 calc R . .
H38C H 0.5307 1.7241 0.6062 0.141 Uiso 1 1 calc R . .
O15 O 0.7393(4) 1.4701(11) 0.9746(6) 0.140(4) Uani 1 1 d DU . .
C47 C 0.5742(6) 1.6151(9) 0.6324(8) 0.085(4) Uani 1 1 d U . .
H47A H 0.5906 1.6202 0.6056 0.127 Uiso 1 1 calc R . .
H47B H 0.5481 1.6036 0.6134 0.127 Uiso 1 1 calc R . .
H47C H 0.5846 1.5808 0.6582 0.127 Uiso 1 1 calc R . .
C46 C 0.5724(10) 1.9239(13) 0.8873(13) 0.153(7) Uani 1 1 d U . .
H46A H 0.5804 1.9545 0.9173 0.229 Uiso 1 1 calc R . .
H46B H 0.5586 1.9469 0.8549 0.229 Uiso 1 1 calc R . .
H46C H 0.5952 1.9027 0.8789 0.229 Uiso 1 1 calc R . .
O12 O 0.5083(18) 1.841(3) 0.810(3) 0.116(5) Uani 0.5192(18) 1 d PU . 1
O12' O 0.5172(19) 1.843(4) 0.819(3) 0.115(5) Uani 0.4808(18) 1 d PU . 2
C53 C 0.5820(5) 1.6186(10) 0.9680(7) 0.100(3) Uani 1 1 d DU . .
C54 C 0.6267(7) 1.2719(13) 0.9863(9) 0.149(7) Uani 1 1 d DU . .
H54B H 0.6302 1.2554 0.9518 0.179 Uiso 1 1 d R . .
H54C H 0.6506 1.2671 1.0116 0.179 Uiso 1 1 d R . .
H54A H 0.6077 1.2457 0.9987 0.179 Uiso 1 1 d R . .
C58 C 0.6436(6) 1.3802(14) 1.0238(7) 0.148(7) Uani 1 1 d DU . .
H58A H 0.6412 1.3643 1.0598 0.222 Uiso 1 1 calc R . .
H58B H 0.6365 1.4259 1.0204 0.222 Uiso 1 1 calc R . .
H58C H 0.6703 1.3752 1.0196 0.222 Uiso 1 1 calc R . .
C59 C 0.7503(5) 1.3314(10) 0.8582(9) 0.119(3) Uani 1 1 d DU . .
C60 C 0.6175(5) 1.3424(12) 0.9803(7) 0.137(6) Uani 1 1 d DU . .
C61 C 0.5089(10) 1.9113(14) 0.9084(14) 0.164(8) Uani 1 1 d U . .
H61A H 0.5148 1.9421 0.9387 0.246 Uiso 1 1 calc R . .
H61B H 0.4894 1.8806 0.9152 0.246 Uiso 1 1 calc R . .
H61C H 0.4990 1.9346 0.8743 0.246 Uiso 1 1 calc R . .
C62 C 0.5760(5) 1.3534(17) 0.9817(9) 0.147(8) Uani 1 1 d DU . .
H62A H 0.5703 1.3335 1.0147 0.221 Uiso 1 1 calc R . .
H62B H 0.5596 1.3340 0.9493 0.221 Uiso 1 1 calc R . .
H62C H 0.5709 1.3998 0.9822 0.221 Uiso 1 1 calc R . .
C63 C 0.6518(7) 1.2043(11) 0.7118(10) 0.094(3) Uani 1 1 d U . .
C71 C 0.5351(9) 1.8251(12) 0.8572(13) 0.118(4) Uani 1 1 d U . .
C74 C 0.5626(10) 1.8407(13) 0.9557(12) 0.146(7) Uani 1 1 d U . .
H74A H 0.5696 1.8727 0.9850 0.219 Uiso 1 1 calc R . .
H74B H 0.5856 1.8164 0.9520 0.219 Uiso 1 1 calc R . .
H74C H 0.5434 1.8110 0.9647 0.219 Uiso 1 1 calc R . .
C82 C 0.7033(7) 1.1476(11) 0.6806(10) 0.110(6) Uani 1 1 d U . .
H82A H 0.7220 1.1658 0.7112 0.164 Uiso 1 1 calc R . .
H82B H 0.7159 1.1395 0.6499 0.164 Uiso 1 1 calc R . .
H82C H 0.6932 1.1069 0.6919 0.164 Uiso 1 1 calc R . .
C87 C 0.6409(7) 1.1683(12) 0.6143(10) 0.115(5) Uani 1 1 d U . .
H87A H 0.6199 1.1993 0.6030 0.172 Uiso 1 1 calc R . .
H87B H 0.6304 1.1277 0.6250 0.172 Uiso 1 1 calc R . .
H87C H 0.6537 1.1603 0.5838 0.172 Uiso 1 1 calc R . .
C48 C 0.6389(7) 0.9708(13) 0.7560(11) 0.155(7) Uani 1 1 d DU . .
H48A H 0.6583 0.9422 0.7458 0.233 Uiso 1 1 calc R . .
H48B H 0.6373 0.9625 0.7940 0.233 Uiso 1 1 calc R . .
H48C H 0.6464 1.0158 0.7521 0.233 Uiso 1 1 calc R . .
C92 C 0.7192(6) 1.4543(11) 0.7487(8) 0.095(5) Uani 1 1 d U . .
H92A H 0.7326 1.4683 0.7203 0.142 Uiso 1 1 calc R . .
H92B H 0.7121 1.4087 0.7432 0.142 Uiso 1 1 calc R . .
H92C H 0.7362 1.4599 0.7847 0.142 Uiso 1 1 calc R . .
C93 C 0.5812(8) 1.5556(15) 1.0526(10) 0.131(6) Uani 1 1 d U . .
H93A H 0.5718 1.5571 1.0867 0.197 Uiso 1 1 calc R . .
H93B H 0.6094 1.5550 1.0610 0.197 Uiso 1 1 calc R . .
H93C H 0.5715 1.5166 1.0322 0.197 Uiso 1 1 calc R . .
C95 C 0.6867(7) 1.2605(11) 0.6475(9) 0.105(5) Uani 1 1 d U . .
H95A H 0.7060 1.2762 0.6787 0.158 Uiso 1 1 calc R . .
H95B H 0.6660 1.2923 0.6381 0.158 Uiso 1 1 calc R . .
H95C H 0.6989 1.2540 0.6162 0.158 Uiso 1 1 calc R . .
C97 C 0.6699(7) 1.1956(11) 0.6627(9) 0.096(4) Uani 1 1 d U . .
C100 C 0.5676(6) 1.6129(14) 1.0194(9) 0.107(4) Uani 1 1 d U . .
C103 C 0.6140(6) 1.6956(12) 0.6965(10) 0.105(5) Uani 1 1 d U . .
H10A H 0.6313 1.7029 0.6713 0.157 Uiso 1 1 calc R . .
H10B H 0.6237 1.6598 0.7211 0.157 Uiso 1 1 calc R . .
H10C H 0.6127 1.7348 0.7181 0.157 Uiso 1 1 calc R . .
C50 C 0.5721(7) 1.0033(10) 0.7337(10) 0.120(4) Uani 1 1 d DU . .
C146 C 0.6930(7) 1.5657(12) 0.7551(10) 0.110(5) Uani 1 1 d U . .
H14A H 0.7069 1.5809 0.7274 0.164 Uiso 1 1 calc R . .
H14B H 0.7093 1.5714 0.7915 0.164 Uiso 1 1 calc R . .
H14C H 0.6693 1.5907 0.7524 0.164 Uiso 1 1 calc R . .
C150 C 0.5917(8) 1.6719(15) 1.0545(10) 0.140(7) Uani 1 1 d U . .
H15A H 0.5853 1.6740 1.0907 0.211 Uiso 1 1 calc R . .
H15B H 0.5848 1.7128 1.0353 0.211 Uiso 1 1 calc R . .
H15C H 0.6193 1.6642 1.0585 0.211 Uiso 1 1 calc R . .
O25 O 0.6219(6) 1.6677(16) 0.8502(14) 0.105(2) Uani 0.5192(18) 1 d PDU . 1
O26 O 0.6820(7) 1.6397(18) 0.8824(12) 0.126(3) Uani 0.5192(18) 1 d PDU . 1
C75 C 0.6571(7) 1.6851(14) 0.8683(16) 0.120(3) Uani 0.5192(18) 1 d PDU . 1
C4 C 0.6688(7) 1.7543(14) 0.8733(11) 0.125(4) Uani 0.5192(18) 1 d PDU . 1
C36 C 0.6452(11) 1.790(2) 0.8243(16) 0.137(7) Uani 0.5192(18) 1 d PDU . 1
H36A H 0.6513 1.7723 0.7907 0.206 Uiso 0.5192(18) 1 calc PR . 1
H36B H 0.6514 1.8357 0.8272 0.206 Uiso 0.5192(18) 1 calc PR . 1
H36C H 0.6177 1.7836 0.8236 0.206 Uiso 0.5192(18) 1 calc PR . 1
C37 C 0.7108(10) 1.760(2) 0.8731(16) 0.130(6) Uani 0.5192(18) 1 d PDU . 1
H37A H 0.7158 1.7410 0.8394 0.195 Uiso 0.5192(18) 1 calc PR . 1
H37B H 0.7258 1.7367 0.9046 0.195 Uiso 0.5192(18) 1 calc PR . 1
H37C H 0.7183 1.8054 0.8752 0.195 Uiso 0.5192(18) 1 calc PR . 1
C77 C 0.6596(10) 1.780(2) 0.9255(16) 0.126(6) Uani 0.5192(18) 1 d PDU . 1
H77A H 0.6737 1.7549 0.9565 0.189 Uiso 0.5192(18) 1 calc PR . 1
H77B H 0.6319 1.7761 0.9238 0.189 Uiso 0.5192(18) 1 calc PR . 1
H77C H 0.6672 1.8253 0.9300 0.189 Uiso 0.5192(18) 1 calc PR . 1
O25' O 0.6303(7) 1.6464(19) 0.8622(15) 0.108(2) Uani 0.4808(18) 1 d PDU . 2
O26' O 0.6858(9) 1.6103(19) 0.9089(13) 0.126(3) Uani 0.4808(18) 1 d PDU . 2
C75' C 0.6654(8) 1.6580(19) 0.8860(16) 0.121(3) Uani 0.4808(18) 1 d PDU . 2
C4' C 0.6823(8) 1.7237(19) 0.8958(12) 0.126(4) Uani 0.4808(18) 1 d PDU . 2
C77' C 0.6766(12) 1.744(3) 0.9486(17) 0.130(7) Uani 0.4808(18) 1 d PDU . 2
H77D H 0.6882 1.7871 0.9571 0.195 Uiso 0.4808(18) 1 calc PR . 2
H77E H 0.6887 1.7136 0.9766 0.195 Uiso 0.4808(18) 1 calc PR . 2
H77F H 0.6489 1.7468 0.9480 0.195 Uiso 0.4808(18) 1 calc PR . 2
C37' C 0.7226(10) 1.719(3) 0.8950(19) 0.142(7) Uani 0.4808(18) 1 d PDU . 2
H37D H 0.7348 1.7611 0.9029 0.213 Uiso 0.4808(18) 1 calc PR . 2
H37E H 0.7256 1.7043 0.8588 0.213 Uiso 0.4808(18) 1 calc PR . 2
H37F H 0.7349 1.6877 0.9227 0.213 Uiso 0.4808(18) 1 calc PR . 2
C36' C 0.6622(13) 1.765(2) 0.8525(18) 0.134(6) Uani 0.4808(18) 1 d PDU . 2
H36D H 0.6723 1.8086 0.8578 0.201 Uiso 0.4808(18) 1 calc PR . 2
H36E H 0.6346 1.7648 0.8531 0.201 Uiso 0.4808(18) 1 calc PR . 2
H36F H 0.6658 1.7481 0.8173 0.201 Uiso 0.4808(18) 1 calc PR . 2
C127 C 0.7837(5) 1.2953(10) 0.8417(8) 0.125(3) Uani 0.5192(18) 1 d PDU . 1
C39 C 0.8212(6) 1.327(2) 0.8657(15) 0.126(6) Uani 0.5192(18) 1 d PDU . 1
H39A H 0.8319 1.3467 0.8365 0.188 Uiso 0.5192(18) 1 calc PR . 1
H39B H 0.8392 1.2948 0.8849 0.188 Uiso 0.5192(18) 1 calc PR . 1
H39C H 0.8170 1.3605 0.8915 0.188 Uiso 0.5192(18) 1 calc PR . 1
C2 C 0.7769(13) 1.2962(19) 0.7794(10) 0.137(6) Uani 0.5192(18) 1 d PDU . 1
H2A H 0.7507 1.2811 0.7641 0.205 Uiso 0.5192(18) 1 calc PR . 1
H2B H 0.7955 1.2678 0.7674 0.205 Uiso 0.5192(18) 1 calc PR . 1
H2C H 0.7800 1.3403 0.7669 0.205 Uiso 0.5192(18) 1 calc PR . 1
C3 C 0.7834(6) 1.2263(10) 0.8608(10) 0.133(4) Uani 0.5192(18) 1 d PDU . 1
H3A H 0.8048 1.2027 0.8507 0.199 Uiso 0.5192(18) 1 calc PR . 1
H3B H 0.7590 1.2059 0.8435 0.199 Uiso 0.5192(18) 1 calc PR . 1
H3C H 0.7862 1.2254 0.9006 0.199 Uiso 0.5192(18) 1 calc PR . 1
C227 C 0.7837(5) 1.2953(10) 0.8417(8) 0.125(3) Uani 0.4808(18) 1 d PDU . 2
C2' C 0.7859(16) 1.301(2) 0.7904(19) 0.136(6) Uani 0.4808(18) 1 d PDU . 2
H2D H 0.7617 1.2861 0.7672 0.203 Uiso 0.4808(18) 1 calc PR . 2
H2E H 0.8072 1.2743 0.7834 0.203 Uiso 0.4808(18) 1 calc PR . 2
H2F H 0.7903 1.3460 0.7823 0.203 Uiso 0.4808(18) 1 calc PR . 2
C39' C 0.8184(11) 1.322(2) 0.8801(16) 0.126(6) Uani 0.4808(18) 1 d PDU . 2
H39D H 0.8416 1.2996 0.8741 0.189 Uiso 0.4808(18) 1 calc PR . 2
H39E H 0.8157 1.3150 0.9179 0.189 Uiso 0.4808(18) 1 calc PR . 2
H39F H 0.8206 1.3681 0.8734 0.189 Uiso 0.4808(18) 1 calc PR . 2
C3' C 0.7834(6) 1.2263(10) 0.8608(10) 0.133(4) Uani 0.4808(18) 1 d PDU . 2
HD H 0.8067 1.2043 0.8552 0.199 Uiso 0.4808(18) 1 calc PR . 2
HE H 0.7607 1.2042 0.8399 0.199 Uiso 0.4808(18) 1 calc PR . 2
HF H 0.7827 1.2255 0.8997 0.199 Uiso 0.4808(18) 1 calc PR . 2
C44 C 0.6046(8) 0.9690(13) 0.6630(10) 0.152(7) Uani 1 1 d DU . .
H44A H 0.6238 0.9394 0.6538 0.227 Uiso 1 1 calc R . .
H44B H 0.6125 1.0136 0.6584 0.227 Uiso 1 1 calc R . .
H44C H 0.5796 0.9609 0.6388 0.227 Uiso 1 1 calc R . .
C45 C 0.6014(6) 0.9585(9) 0.7202(8) 0.130(4) Uani 1 1 d DU . .
C43 C 0.5900(8) 0.8912(9) 0.7270(11) 0.149(7) Uani 1 1 d DU . .
H43A H 0.6088 0.8620 0.7163 0.224 Uiso 1 1 calc R . .
H43B H 0.5646 0.8833 0.7039 0.224 Uiso 1 1 calc R . .
H43C H 0.5890 0.8836 0.7653 0.224 Uiso 1 1 calc R . .
N1 N 0.5633(8) 1.4118(13) 0.7211(11) 0.064(3) Uani 0.50 1 d PU . 1
O31 O 0.5666(8) 1.3648(12) 0.6917(10) 0.071(5) Uani 0.50 1 d PU . 1
O32 O 0.5612(7) 1.4064(10) 0.7722(9) 0.066(3) Uani 0.50 1 d PU . 1
O33 O 0.5636(7) 1.4682(12) 0.7049(10) 0.061(3) Uani 0.50 1 d PU A 1
N2 N 0.4848(9) 1.3376(13) 0.8159(12) 0.069(3) Uani 0.50 1 d PU . 1
O28 O 0.5148(13) 1.3437(13) 0.8545(19) 0.068(3) Uani 0.50 1 d PU . 1
O29 O 0.4940(7) 1.3209(10) 0.7691(9) 0.067(3) Uani 0.50 1 d PU . 1
O30 O 0.4528(8) 1.3464(13) 0.8235(11) 0.076(5) Uani 0.50 1 d PU . 1
N1' N 0.5251(8) 1.4166(14) 0.8442(11) 0.068(3) Uani 0.50 1 d PU . 2
O31' O 0.5147(8) 1.4621(13) 0.8712(11) 0.076(5) Uani 0.50 1 d PU . 2
O32' O 0.5456(7) 1.4228(11) 0.8076(9) 0.068(3) Uani 0.50 1 d PU . 2
O33' O 0.5174(13) 1.3607(14) 0.8553(18) 0.067(3) Uani 0.50 1 d PU . 2
N2' N 0.5126(8) 1.4949(13) 0.6854(11) 0.065(4) Uani 0.50 1 d PU . 2
O28' O 0.4961(6) 1.5097(10) 0.7260(8) 0.060(4) Uani 0.50 1 d PU . 2
O29' O 0.5491(7) 1.4880(12) 0.6962(10) 0.063(3) Uani 0.50 1 d PU B 2
O30' O 0.4949(8) 1.4869(13) 0.6393(11) 0.073(5) Uani 0.50 1 d PU . 2
O8 O 0.6833(10) 1.503(3) 0.9705(17) 0.137(4) Uani 0.5192(18) 1 d PDU . 1
C42 C 0.7171(9) 1.503(2) 0.994(2) 0.139(4) Uani 0.5192(18) 1 d PDU . 1
C32 C 0.7309(6) 1.5428(18) 1.0425(16) 0.145(4) Uani 0.5192(18) 1 d PDU . 1
C51 C 0.7280(10) 1.5133(18) 1.0959(14) 0.161(7) Uani 0.5192(18) 1 d PDU . 1
H51A H 0.7432 1.4736 1.1015 0.241 Uiso 0.5192(18) 1 calc PR . 1
H51B H 0.7010 1.5033 1.0958 0.241 Uiso 0.5192(18) 1 calc PR . 1
H51C H 0.7378 1.5438 1.1255 0.241 Uiso 0.5192(18) 1 calc PR . 1
C40 C 0.7086(11) 1.6054(14) 1.0433(15) 0.155(6) Uani 0.5192(18) 1 d PDU . 1
H40A H 0.6818 1.5956 1.0442 0.233 Uiso 0.5192(18) 1 calc PR . 1
H40B H 0.7096 1.6306 1.0105 0.233 Uiso 0.5192(18) 1 calc PR . 1
H40C H 0.7202 1.6304 1.0759 0.233 Uiso 0.5192(18) 1 calc PR . 1
C41 C 0.7720(5) 1.5651(15) 1.0501(9) 0.153(5) Uani 0.5192(18) 1 d PDU . 1
H41A H 0.7880 1.5296 1.0417 0.229 Uiso 0.5192(18) 1 calc PR . 1
H41B H 0.7812 1.5788 1.0881 0.229 Uiso 0.5192(18) 1 calc PR . 1
H41C H 0.7734 1.6015 1.0256 0.229 Uiso 0.5192(18) 1 calc PR . 1
O8' O 0.6826(11) 1.529(3) 0.9622(18) 0.136(3) Uani 0.4808(18) 1 d PDU . 2
C51' C 0.7080(11) 1.562(3) 1.0746(15) 0.149(6) Uani 0.4808(18) 1 d PDU . 2
H51D H 0.7146 1.5186 1.0901 0.224 Uiso 0.4808(18) 1 calc PR . 2
H51E H 0.6803 1.5634 1.0588 0.224 Uiso 0.4808(18) 1 calc PR . 2
H51F H 0.7145 1.5941 1.1034 0.224 Uiso 0.4808(18) 1 calc PR . 2
C32' C 0.7300(7) 1.575(2) 1.0311(17) 0.147(4) Uani 0.4808(18) 1 d PDU . 2
C40' C 0.7205(13) 1.6405(19) 1.007(2) 0.158(8) Uani 0.4808(18) 1 d PDU . 2
H40D H 0.7342 1.6475 0.9773 0.237 Uiso 0.4808(18) 1 calc PR . 2
H40E H 0.7285 1.6732 1.0354 0.237 Uiso 0.4808(18) 1 calc PR . 2
H40F H 0.6927 1.6438 0.9928 0.237 Uiso 0.4808(18) 1 calc PR . 2
C42' C 0.7163(10) 1.525(3) 0.985(2) 0.140(4) Uani 0.4808(18) 1 d PDU . 2
C41' C 0.7720(5) 1.5651(15) 1.0501(9) 0.153(5) Uani 0.4808(18) 1 d PDU . 2
H41D H 0.7854 1.5820 1.0227 0.229 Uiso 0.4808(18) 1 calc PR . 2
H41E H 0.7775 1.5190 1.0556 0.229 Uiso 0.4808(18) 1 calc PR . 2
H41F H 0.7807 1.5881 1.0847 0.229 Uiso 0.4808(18) 1 calc PR . 2
O2W O 0.6751(16) 1.005(3) 1.066(2) 0.21(2) Uiso 0.50 1 d P C 2
H2WA H 0.6609 0.9718 1.0628 0.256 Uiso 0.50 1 d PR C 2
H2WB H 0.6922 1.0105 1.0953 0.256 Uiso 0.50 1 d PR C 2
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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'
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
O25 Tb1 O6 169.3(9) . 2_656
O25 Tb1 O13 97.3(10) . .
O6 Tb1 O13 93.3(5) 2_656 .
O25 Tb1 O10 90.3(10) . .
O6 Tb1 O10 92.9(4) 2_656 .
O13 Tb1 O10 80.0(6) . .
O25 Tb1 O3 82.1(10) . .
O6 Tb1 O3 88.7(4) 2_656 .
O13 Tb1 O3 157.3(5) . .
O10 Tb1 O3 77.3(4) . .
O25 Tb1 O2 85.5(8) . .
O6 Tb1 O2 86.1(4) 2_656 .
O13 Tb1 O2 134.5(5) . .
O10 Tb1 O2 145.6(4) . .
O3 Tb1 O2 68.2(4) . .
O25 Tb1 O4 99.9(10) . .
O6 Tb1 O4 81.3(4) 2_656 .
O13 Tb1 O4 75.8(5) . .
O10 Tb1 O4 154.6(4) . .
O3 Tb1 O4 126.8(4) . .
O2 Tb1 O4 59.1(4) . .
O25 Tb1 O25' 11.9(18) . .
O6 Tb1 O25' 159.9(10) 2_656 .
O13 Tb1 O25' 105.5(10) . .
O10 Tb1 O25' 83.3(10) . .
O3 Tb1 O25' 71.2(10) . .
O2 Tb1 O25' 86.0(8) . .
O4 Tb1 O25' 110.1(11) . .
O25 Tb1 P1 96.6(9) . .
O6 Tb1 P1 79.1(3) 2_656 .
O13 Tb1 P1 105.7(5) . .
O10 Tb1 P1 170.3(3) . .
O3 Tb1 P1 96.9(3) . .
O2 Tb1 P1 29.6(3) . .
O4 Tb1 P1 29.9(3) . .
O25' Tb1 P1 102.3(9) . .
O25 Tb1 Co1 86.6(8) . .
O6 Tb1 Co1 82.7(3) 2_656 .
O13 Tb1 Co1 168.6(5) . .
O10 Tb1 Co1 110.8(4) . .
O3 Tb1 Co1 33.8(2) . .
O2 Tb1 Co1 34.9(3) . .
O4 Tb1 Co1 93.0(3) . .
O25' Tb1 Co1 80.2(8) . .
P1 Tb1 Co1 63.10(9) . .
O25 Tb1 Tb2 48.2(10) . .
O6 Tb1 Tb2 123.7(3) 2_656 .
O13 Tb1 Tb2 132.9(5) . .
O10 Tb1 Tb2 71.0(3) . .
O3 Tb1 Tb2 35.9(3) . .
O2 Tb1 Tb2 81.1(3) . .
O4 Tb1 Tb2 132.3(2) . .
O25' Tb1 Tb2 36.5(10) . .
P1 Tb1 Tb2 108.90(8) . .
Co1 Tb1 Tb2 56.86(4) . .
O8' Tb2 O11 77.4(13) . .
O8' Tb2 O7 91.0(16) . .
O11 Tb2 O7 93.8(6) . .
O8' Tb2 O26' 57.9(17) . .
O11 Tb2 O26' 90.4(9) . .
O7 Tb2 O26' 146.9(9) . .
O8' Tb2 O25' 110.3(17) . .
O11 Tb2 O25' 81.3(10) . .
O7 Tb2 O25' 156.3(7) . .
O26' Tb2 O25' 56.8(10) . .
O8' Tb2 O3 153.4(12) . .
O11 Tb2 O3 77.3(4) . .
O7 Tb2 O3 82.6(4) . .
O26' Tb2 O3 130.3(9) . .
O25' Tb2 O3 73.7(7) . .
O8' Tb2 O5 136.1(13) . .
O11 Tb2 O5 146.4(4) . .
O7 Tb2 O5 85.2(4) . .
O26' Tb2 O5 108.6(9) . .
O25' Tb2 O5 86.4(9) . .
O3 Tb2 O5 69.3(3) . .
O8' Tb2 O8 13(2) . .
O11 Tb2 O8 80.2(11) . .
O7 Tb2 O8 78.3(13) . .
O26' Tb2 O8 70.0(15) . .
O25' Tb2 O8 123.1(14) . .
O3 Tb2 O8 149.3(11) . .
O5 Tb2 O8 131.8(11) . .
O8' Tb2 O45 77.2(13) . .
O11 Tb2 O45 154.4(4) . .
O7 Tb2 O45 83.5(5) . .
O26' Tb2 O45 78.8(8) . .
O25' Tb2 O45 110.7(9) . .
O3 Tb2 O45 127.2(4) . .
O5 Tb2 O45 58.9(4) . .
O8 Tb2 O45 74.3(11) . .
O8' Tb2 C75' 83.4(17) . .
O11 Tb2 C75' 83.8(10) . .
O7 Tb2 C75' 174.3(8) . .
O26' Tb2 C75' 28.4(5) . .
O25' Tb2 C75' 28.4(5) . .
O3 Tb2 C75' 101.9(7) . .
O5 Tb2 C75' 99.7(9) . .
O8 Tb2 C75' 96.1(14) . .
O45 Tb2 C75' 96.4(9) . .
O8' Tb2 O26 76.1(16) . .
O11 Tb2 O26 95.3(8) . .
O7 Tb2 O26 162.1(6) . .
O26' Tb2 O26 18.2(10) . .
O25' Tb2 O26 41.1(8) . .
O3 Tb2 O26 114.4(6) . .
O5 Tb2 O26 95.6(7) . .
O8 Tb2 O26 88.1(13) . .
O45 Tb2 O26 81.6(7) . .
C75' Tb2 O26 15.4(9) . .
O8' Tb2 O25 115.4(16) . .
O11 Tb2 O25 81.2(8) . .
O7 Tb2 O25 150.9(5) . .
O26' Tb2 O25 62.2(10) . .
O25' Tb2 O25 5.4(9) . .
O3 Tb2 O25 68.3(5) . .
O5 Tb2 O25 83.7(7) . .
O8 Tb2 O25 128.1(13) . .
O45 Tb2 O25 112.9(7) . .
C75' Tb2 O25 33.8(8) . .
O26 Tb2 O25 46.3(5) . .
O22 Tb3 O9 166.0(8) . .
O22 Tb3 O34 78.8(11) . .
O9 Tb3 O34 90.1(7) . .
O22 Tb3 O16 106.4(9) . .
O9 Tb3 O16 87.4(5) . .
O34 Tb3 O16 152.8(5) . .
O22 Tb3 O19 88.4(9) . .
O9 Tb3 O19 96.6(5) . .
O34 Tb3 O19 73.7(4) . .
O16 Tb3 O19 79.7(6) . .
O22 Tb3 O14' 95.8(14) . .
O9 Tb3 O14' 84.1(12) . .
O34 Tb3 O14' 127.3(8) . .
O16 Tb3 O14' 79.4(9) . .
O19 Tb3 O14' 159.0(9) . .
O22 Tb3 O46 80.7(8) . .
O9 Tb3 O46 87.9(4) . .
O34 Tb3 O46 71.7(4) . .
O16 Tb3 O46 135.1(5) . .
O19 Tb3 O46 145.2(5) . .
O14' Tb3 O46 55.7(9) . .
O22 Tb3 O34' 81.2(11) . .
O9 Tb3 O34' 86.8(8) . .
O34 Tb3 O34' 6.8(5) . .
O16 Tb3 O34' 158.1(7) . .
O19 Tb3 O34' 80.1(7) . .
O14' Tb3 O34' 120.9(10) . .
O46 Tb3 O34' 65.7(6) . .
O22 Tb3 O38' 36.1(10) . .
O9 Tb3 O38' 155.4(8) . .
O34 Tb3 O38' 114.4(10) . .
O16 Tb3 O38' 72.1(8) . .
O19 Tb3 O38' 92.9(8) . .
O14' Tb3 O38' 79.0(13) . .
O46 Tb3 O38' 97.2(7) . .
O34' Tb3 O38' 117.2(10) . .
O22 Tb3 O14 101.9(13) . .
O9 Tb3 O14 79.7(10) . .
O34 Tb3 O14 133.7(7) . .
O16 Tb3 O14 72.3(8) . .
O19 Tb3 O14 151.9(8) . .
O14' Tb3 O14 8.3(16) . .
O46 Tb3 O14 62.9(8) . .
O34' Tb3 O14 127.1(8) . .
O38' Tb3 O14 81.3(12) . .
O22 Tb3 O22' 19.3(10) . .
O9 Tb3 O22' 150.4(6) . .
O34 Tb3 O22' 60.4(8) . .
O16 Tb3 O22' 119.6(7) . .
O19 Tb3 O22' 78.2(7) . .
O14' Tb3 O22' 111.1(13) . .
O46 Tb3 O22' 81.0(6) . .
O34' Tb3 O22' 63.5(9) . .
O38' Tb3 O22' 54.0(6) . .
O14 Tb3 O22' 118.2(11) . .
O22 Tb3 C81' 10.2(10) . .
O9 Tb3 C81' 176.2(7) . .
O34 Tb3 C81' 87.0(9) . .
O16 Tb3 C81' 96.3(8) . .
O19 Tb3 C81' 84.9(9) . .
O14' Tb3 C81' 95.7(14) . .
O46 Tb3 C81' 88.9(9) . .
O34' Tb3 C81' 90.0(9) . .
O38' Tb3 C81' 27.4(4) . .
O14 Tb3 C81' 100.6(12) . .
O22' Tb3 C81' 26.6(3) . .
O36 Tb4 O34 76.0(9) 2_656 .
O36 Tb4 O38 161.7(10) 2_656 .
O34 Tb4 O38 122.0(10) . .
O36 Tb4 O18 74.5(10) 2_656 .
O34 Tb4 O18 73.3(8) . .
O38 Tb4 O18 112.1(9) . .
O36 Tb4 O20 76.3(12) 2_656 .
O34 Tb4 O20 140.0(11) . .
O38 Tb4 O20 89.3(12) . .
O18 Tb4 O20 71.9(12) . .
O36 Tb4 O22 145.6(8) 2_656 .
O34 Tb4 O22 69.9(8) . .
O38 Tb4 O22 52.2(7) . .
O18 Tb4 O22 99.3(10) . .
O20 Tb4 O22 134.9(11) . .
O36 Tb4 O23 69.4(9) 2_656 .
O34 Tb4 O23 74.4(5) . .
O38 Tb4 O23 110.0(8) . .
O18 Tb4 O23 136.0(9) . .
O20 Tb4 O23 120.7(11) . .
O22 Tb4 O23 96.6(8) . .
O36 Tb4 O21 66.4(9) 2_656 .
O34 Tb4 O21 124.3(6) . .
O38 Tb4 O21 97.8(9) . .
O18 Tb4 O21 128.6(10) . .
O20 Tb4 O21 67.5(10) . .
O22 Tb4 O21 131.7(8) . .
O23 Tb4 O21 55.0(7) . .
O36 Tb4 C81 171.5(8) 2_656 .
O34 Tb4 C81 95.8(8) . .
O38 Tb4 C81 26.2(4) . .
O18 Tb4 C81 105.7(8) . .
O20 Tb4 C81 112.0(11) . .
O22 Tb4 C81 26.0(4) . .
O23 Tb4 C81 106.4(7) . .
O21 Tb4 C81 117.8(7) . .
O36 Tb4 Co3 73.0(7) 2_656 .
O34 Tb4 Co3 38.63(15) . .
O38 Tb4 Co3 118.0(7) . .
O18 Tb4 Co3 109.2(7) . .
O20 Tb4 Co3 147.5(10) . .
O22 Tb4 Co3 77.6(5) . .
O23 Tb4 Co3 36.3(5) . .
O21 Tb4 Co3 90.2(4) . .
C81 Tb4 Co3 99.2(4) . .
O36 Tb4 Tb3 113.4(6) 2_656 .
O34 Tb4 Tb3 37.7(6) . .
O38 Tb4 Tb3 84.9(7) . .
O18 Tb4 Tb3 80.0(8) . .
O20 Tb4 Tb3 146.7(9) . .
O22 Tb4 Tb3 33.5(5) . .
O23 Tb4 Tb3 92.0(5) . .
O21 Tb4 Tb3 145.8(4) . .
C81 Tb4 Tb3 58.7(5) . .
Co3 Tb4 Tb3 59.46(6) . .
Co3 O34 Tb3 102.8(6) . .
Co3 O34 Tb4 102.1(6) . .
Tb3 O34 Tb4 104.6(12) . .
Co3 O34 H34D 115.2 . .
Tb3 O34 H34D 115.2 . .
Tb4 O34 H34D 115.2 . .
O22 C81 O38 112(2) . .
O22 C81 C90 133(2) . .
O38 C81 C90 114.7(9) . .
O22 C81 Tb4 58.7(18) . .
O38 C81 Tb4 53.5(12) . .
C90 C81 Tb4 166.9(11) . .
C81 C90 C85 107.6(13) . .
C81 C90 C91 110.4(16) . .
C85 C90 C91 110.2(13) . .
C81 C90 C88 108.3(9) . .
C85 C90 C88 110.5(14) . .
C91 C90 C88 109.7(12) . .
C81 O22 Tb3 154(2) . .
C81 O22 Tb4 95(2) . .
Tb3 O22 Tb4 104.0(10) . .
C81 O38 Tb4 100.3(15) . .
C90 C88 H88A 109.5 . .
C90 C88 H88B 109.5 . .
H88A C88 H88B 109.5 . .
C90 C88 H88C 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
C90 C85 H85A 109.5 . .
C90 C85 H85B 109.5 . .
H85A C85 H85B 109.5 . .
C90 C85 H85C 109.5 . .
H85A C85 H85C 109.5 . .
H85B C85 H85C 109.5 . .
C90 C91 H91A 109.5 . .
C90 C91 H91B 109.5 . .
H91A C91 H91B 109.5 . .
C90 C91 H91C 109.5 . .
H91A C91 H91C 109.5 . .
H91B C91 H91C 109.5 . .
O36' Tb4' O20' 113.0(13) 2_656 .
O36' Tb4' O22' 163.1(10) 2_656 .
O20' Tb4' O22' 83.2(13) . .
O36' Tb4' O21' 103.3(10) 2_656 .
O20' Tb4' O21' 74.4(12) . .
O22' Tb4' O21' 84.9(11) . .
O36' Tb4' O34' 92.6(10) 2_656 .
O20' Tb4' O34' 146.8(13) . .
O22' Tb4' O34' 70.5(11) . .
O21' Tb4' O34' 121.4(10) . .
O36' Tb4' O18' 114.2(10) 2_656 .
O20' Tb4' O18' 73.6(13) . .
O22' Tb4' O18' 64.7(10) . .
O21' Tb4' O18' 137.8(10) . .
O34' Tb4' O18' 76.8(9) . .
O36' Tb4' O23' 106.4(8) 2_656 .
O20' Tb4' O23' 123.7(12) . .
O22' Tb4' O23' 65.1(9) . .
O21' Tb4' O23' 58.2(9) . .
O34' Tb4' O23' 63.1(9) . .
O18' Tb4' O23' 123.4(10) . .
O36' Tb4' P4' 96.6(6) 2_656 .
O20' Tb4' P4' 104.5(11) . .
O22' Tb4' P4' 82.9(7) . .
O21' Tb4' P4' 30.6(6) . .
O34' Tb4' P4' 92.4(6) . .
O18' Tb4' P4' 147.6(8) . .
O23' Tb4' P4' 30.9(7) . .
O36' Tb4' Co5 72.5(7) 2_656 .
O20' Tb4' Co5 62.8(11) . .
O22' Tb4' Co5 121.3(8) . .
O21' Tb4' Co5 42.3(8) . .
O34' Tb4' Co5 149.2(5) . .
O18' Tb4' Co5 133.7(7) . .
O23' Tb4' Co5 94.6(6) . .
P4' Tb4' Co5 63.7(3) . .
O36' Tb4' Co3 88.2(6) 2_656 .
O20' Tb4' Co3 156.7(11) . .
O22' Tb4' Co3 76.6(7) . .
O21' Tb4' Co3 92.2(6) . .
O34' Tb4' Co3 31.6(5) . .
O18' Tb4' Co3 107.1(7) . .
O23' Tb4' Co3 36.0(5) . .
P4' Tb4' Co3 61.9(2) . .
Co5 Tb4' Co3 119.00(8) . .
Co3 O34' Tb4' 106.4(11) . .
Co3 O34' Tb3 104.8(12) . .
Tb4' O34' Tb3 114.4(12) . .
Co3 O34' H34E 110.3 . .
Tb4' O34' H34E 110.3 . .
Tb3 O34' H34E 110.3 . .
O38' C81' O22' 139(3) . .
O38' C81' C90' 107(2) . .
O22' C81' C90' 112(2) . .
O38' C81' Tb3 62.8(18) . .
O22' C81' Tb3 76(2) . .
C90' C81' Tb3 160(2) . .
C81' O22' Tb4' 170(2) . .
C81' O22' Tb3 77(2) . .
Tb4' O22' Tb3 106.6(10) . .
C81' O38' Tb3 90(2) . .
C91' C90' C88' 106.1(15) . .
C91' C90' C81' 113.0(17) . .
C88' C90' C81' 113.2(14) . .
C91' C90' C85' 105.7(17) . .
C88' C90' C85' 105.7(17) . .
C81' C90' C85' 112.5(16) . .
C90' C91' H91D 109.5 . .
C90' C91' H91E 109.5 . .
H91D C91' H91E 109.5 . .
C90' C91' H91F 109.5 . .
H91D C91' H91F 109.5 . .
H91E C91' H91F 109.5 . .
C90' C85' H85D 109.5 . .
C90' C85' H85E 109.5 . .
H85D C85' H85E 109.5 . .
C90' C85' H85F 109.5 . .
H85D C85' H85F 109.5 . .
H85E C85' H85F 109.5 . .
C90' C88' H88D 109.5 . .
C90' C88' H88E 109.5 . .
H88D C88' H88E 109.5 . .
C90' C88' H88F 109.5 . .
H88D C88' H88F 109.5 . .
H88E C88' H88F 109.5 . .
O3 Co1 O29' 170.9(8) . .
O3 Co1 O2 81.7(5) . .
O29' Co1 O2 91.0(8) . .
O3 Co1 O33 170.4(8) . .
O29' Co1 O33 18.4(8) . .
O2 Co1 O33 103.4(8) . .
O3 Co1 O28' 89.4(6) . 2_656
O29' Co1 O28' 85.7(9) . 2_656
O2 Co1 O28' 94.9(6) . 2_656
O33 Co1 O28' 98.2(9) . 2_656
O3 Co1 O5 82.6(4) . .
O29' Co1 O5 103.8(8) . .
O2 Co1 O5 96.2(5) . .
O33 Co1 O5 88.8(8) . .
O28' Co1 O5 165.2(6) 2_656 .
O3 Co1 O32' 91.3(7) . .
O29' Co1 O32' 93.8(9) . .
O2 Co1 O32' 160.6(6) . .
O33 Co1 O32' 86.3(9) . .
O28' Co1 O32' 66.9(8) 2_656 .
O5 Co1 O32' 100.7(7) . .
O3 Co1 O32 116.7(6) . .
O29' Co1 O32 70.6(9) . .
O2 Co1 O32 161.6(6) . .
O33 Co1 O32 58.5(9) . .
O28' Co1 O32 85.4(8) 2_656 .
O5 Co1 O32 87.2(7) . .
O32' Co1 O32 30.5(7) . .
O3 Co1 Tb2 40.5(3) . .
O29' Co1 Tb2 146.6(7) . .
O2 Co1 Tb2 94.4(3) . .
O33 Co1 Tb2 130.3(7) . .
O28' Co1 Tb2 126.5(5) 2_656 .
O5 Co1 Tb2 42.8(3) . .
O32' Co1 Tb2 91.9(6) . .
O32 Co1 Tb2 100.3(6) . .
O3 Co1 Tb1 39.8(3) . .
O29' Co1 Tb1 132.1(7) . .
O2 Co1 Tb1 42.4(3) . .
O33 Co1 Tb1 145.8(7) . .
O28' Co1 Tb1 87.5(6) 2_656 .
O5 Co1 Tb1 94.1(3) . .
O32' Co1 Tb1 126.2(6) . .
O32 Co1 Tb1 155.6(5) . .
Tb2 Co1 Tb1 65.89(4) . .
O12 Co2 O12 105(5) 2_656 .
O12 Co2 O4 112(2) 2_656 .
O12 Co2 O4 114(2) . .
O12 Co2 O4 114(2) 2_656 2_656
O12 Co2 O4 112(2) . 2_656
O4 Co2 O4 100.3(6) . 2_656
O12 Co2 O12' 107.3(12) 2_656 .
O12 Co2 O12' 8(4) . .
O4 Co2 O12' 106(2) . .
O4 Co2 O12' 117(2) 2_656 .
O12 Co2 O12' 8(4) 2_656 2_656
O12 Co2 O12' 107.3(12) . 2_656
O4 Co2 O12' 117(2) . 2_656
O4 Co2 O12' 106(2) 2_656 2_656
O12' Co2 O12' 111(5) . 2_656
O34' Co3 O28 174.0(12) . .
O34' Co3 O46 84.8(10) . .
O28 Co3 O46 98.5(15) . .
O34' Co3 O23' 82.1(11) . .
O28 Co3 O23' 93.1(11) . .
O46 Co3 O23' 85.5(9) . .
O34' Co3 O23 85.0(10) . .
O28 Co3 O23 89.2(10) . .
O46 Co3 O23 106.2(8) . .
O23' Co3 O23 20.7(9) . .
O34' Co3 O33' 175.7(13) . .
O28 Co3 O33' 9.9(16) . .
O46 Co3 O33' 95.0(14) . .
O23' Co3 O33' 102.2(11) . .
O23 Co3 O33' 99.1(11) . .
O34' Co3 O29 114.2(11) . .
O28 Co3 O29 62.8(15) . .
O46 Co3 O29 160.9(6) . .
O23' Co3 O29 98.9(10) . .
O23 Co3 O29 79.0(9) . .
O33' Co3 O29 65.9(14) . .
O34' Co3 O32 86.7(11) . .
O28 Co3 O32 98.1(10) . .
O46 Co3 O32 92.8(7) . .
O23' Co3 O32 168.8(8) . .
O23 Co3 O32 158.4(9) . .
O33' Co3 O32 89.0(11) . .
O29 Co3 O32 86.3(8) . .
O34' Co3 O34 5.0(16) . .
O28 Co3 O34 173.1(12) . .
O46 Co3 O34 80.1(7) . .
O23' Co3 O34 80.0(9) . .
O23 Co3 O34 84.7(7) . .
O33' Co3 O34 174.5(13) . .
O29 Co3 O34 118.9(8) . .
O32 Co3 O34 88.8(8) . .
O34' Co3 O32' 117.0(11) . .
O28 Co3 O32' 68.2(10) . .
O46 Co3 O32' 89.6(7) . .
O23' Co3 O32' 159.8(9) . .
O23 Co3 O32' 154.4(8) . .
O33' Co3 O32' 58.7(11) . .
O29 Co3 O32' 79.9(8) . .
O32 Co3 O32' 30.9(7) . .
O34 Co3 O32' 118.5(8) . .
O34' Co3 O29 87.6(11) . 2_656
O28 Co3 O29 90.4(15) . 2_656
O46 Co3 O29 164.2(6) . 2_656
O23' Co3 O29 107.1(10) . 2_656
O23 Co3 O29 86.8(9) . 2_656
O33' Co3 O29 91.5(14) . 2_656
O29 Co3 O29 28.8(9) . 2_656
O32 Co3 O29 72.9(8) . 2_656
O34 Co3 O29 92.6(9) . 2_656
O32' Co3 O29 81.6(8) . 2_656
O34' Co3 Tb4 40.6(9) . .
O28 Co3 Tb4 134.1(8) . .
O46 Co3 Tb4 87.3(4) . .
O23' Co3 Tb4 41.7(6) . .
O23 Co3 Tb4 46.1(6) . .
O33' Co3 Tb4 143.6(9) . .
O29 Co3 Tb4 108.4(6) . .
O32 Co3 Tb4 127.2(5) . .
O34 Co3 Tb4 39.3(5) . .
O32' Co3 Tb4 157.6(6) . .
O29 Co3 Tb4 95.8(5) 2_656 .
O14 Co4 O17 114.4(13) . .
O14 Co4 O15 124.9(12) . .
O17 Co4 O15 98.7(7) . .
O14 Co4 O45 97.7(12) . .
O17 Co4 O45 112.2(6) . .
O15 Co4 O45 109.2(8) . .
O14 Co4 O14' 5.1(18) . .
O17 Co4 O14' 111.4(11) . .
O15 Co4 O14' 130.0(11) . .
O45 Co4 O14' 95.4(11) . .
O21 Co5 O21 81.6(19) 2_656 .
O21 Co5 O24 124.6(15) 2_656 2_656
O21 Co5 O24 112.0(14) . 2_656
O21 Co5 O24 111.9(14) 2_656 .
O21 Co5 O24 124.6(14) . .
O24 Co5 O24 103(2) 2_656 .
O21 Co5 O24' 131.4(13) 2_656 .
O21 Co5 O24' 105.4(14) . .
O24 Co5 O24' 97.8(11) 2_656 .
O24 Co5 O24' 26.2(14) . .
O21 Co5 O24' 105.4(14) 2_656 2_656
O21 Co5 O24' 131.4(13) . 2_656
O24 Co5 O24' 26.2(14) 2_656 2_656
O24 Co5 O24' 97.8(11) . 2_656
O24' Co5 O24' 105(2) . 2_656
O21 Co5 O21' 16.1(11) 2_656 2_656
O21 Co5 O21' 96.5(12) . 2_656
O24 Co5 O21' 112.9(14) 2_656 2_656
O24 Co5 O21' 107.9(13) . 2_656
O24' Co5 O21' 132.0(12) . 2_656
O24' Co5 O21' 90.9(13) 2_656 2_656
O21 Co5 O21' 96.5(12) 2_656 .
O21 Co5 O21' 16.1(11) . .
O24 Co5 O21' 107.9(13) 2_656 .
O24 Co5 O21' 112.9(14) . .
O24' Co5 O21' 90.9(13) . .
O24' Co5 O21' 132.0(12) 2_656 .
O21' Co5 O21' 111.9(13) 2_656 .
O21 Co5 Tb4' 42.4(8) 2_656 2_656
O21 Co5 Tb4' 69.5(9) . 2_656
O24 Co5 Tb4' 90.5(10) 2_656 2_656
O24 Co5 Tb4' 152.4(12) . 2_656
O24' Co5 Tb4' 171.5(10) . 2_656
O24' Co5 Tb4' 83.7(10) 2_656 2_656
O21' Co5 Tb4' 44.5(6) 2_656 2_656
O21' Co5 Tb4' 84.7(6) . 2_656
O21 Co5 Tb4' 69.5(9) 2_656 .
O21 Co5 Tb4' 42.4(8) . .
O24 Co5 Tb4' 152.4(12) 2_656 .
O24 Co5 Tb4' 90.5(10) . .
O24' Co5 Tb4' 83.7(10) . .
O24' Co5 Tb4' 171.5(10) 2_656 .
O21' Co5 Tb4' 84.7(6) 2_656 .
O21' Co5 Tb4' 44.5(6) . .
Tb4' Co5 Tb4' 88.06(12) 2_656 .
O6 P1 O2 114.5(6) . .
O6 P1 O4 112.1(6) . .
O2 P1 O4 103.1(7) . .
O6 P1 C21 106.6(9) . .
O2 P1 C21 110.2(8) . .
O4 P1 C21 110.5(8) . .
O6 P1 Tb1 121.2(4) . .
O2 P1 Tb1 51.0(4) . .
O4 P1 Tb1 53.0(5) . .
C21 P1 Tb1 132.2(8) . .
O9 P2 O5 114.5(8) . .
O9 P2 O45 112.8(8) . .
O5 P2 O45 102.1(7) . .
O9 P2 C24 109.1(8) . .
O5 P2 C24 110.7(9) . .
O45 P2 C24 107.4(9) . .
O9 P2 Tb2 121.1(5) . .
O5 P2 Tb2 50.7(4) . .
O45 P2 Tb2 52.4(4) . .
C24 P2 Tb2 129.8(8) . .
O7 P3 O14 120(2) . .
O7 P3 O46 107.8(12) . .
O14 P3 O46 102.7(15) . .
O7 P3 C60 113.4(13) . .
O14 P3 C60 111.5(18) . .
O46 P3 C60 98.7(13) . .
O7 P3 Tb3 119.8(11) . .
O14 P3 Tb3 55.7(12) . .
O46 P3 Tb3 48.3(5) . .
C60 P3 Tb3 123.4(12) . .
O46 P3' O14' 101.3(17) . .
O46 P3' O7 117.4(14) . .
O14' P3' O7 109(2) . .
O46 P3' C60 118.7(17) . .
O14' P3' C60 107.5(18) . .
O7 P3' C60 102.2(12) . .
O46 P3' Tb3 52.6(8) . .
O14' P3' Tb3 49.7(13) . .
O7 P3' Tb3 120.1(11) . .
C60 P3' Tb3 136.1(12) . .
O21 P4 O23 102.5(14) . .
O21 P4 O36 113.0(16) . .
O23 P4 O36 117.2(14) . .
O21 P4 C55 107.3(13) . .
O23 P4 C55 107.6(13) . .
O36 P4 C55 108.7(12) . .
P4 O23 Co3 151.5(14) . .
P4 O23 Tb4 106.9(11) . .
Co3 O23 Tb4 97.5(7) . .
P4 O21 Co5 136(2) . .
P4 O21 Tb4 95.6(12) . .
Co5 O21 Tb4 120.1(10) . .
P4 O36 Tb4 146.5(15) . 2_656
C57 C55 C80 111.5(17) . .
C57 C55 C56 111.2(16) . .
C80 C55 C56 110.8(16) . .
C57 C55 P4 108.0(16) . .
C80 C55 P4 107.6(16) . .
C56 C55 P4 107.6(16) . .
C55 C56 H56A 109.5 . .
C55 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C55 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C55 C57 H57A 109.5 . .
C55 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C55 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C55 C80 H80A 109.5 . .
C55 C80 H80B 109.5 . .
H80A C80 H80B 109.5 . .
C55 C80 H80C 109.5 . .
H80A C80 H80C 109.5 . .
H80B C80 H80C 109.5 . .
O21' P4' O23' 101.8(15) . .
O21' P4' O36' 111.2(18) . .
O23' P4' O36' 114.7(13) . .
O21' P4' C55' 107.9(13) . .
O23' P4' C55' 110.6(14) . .
O36' P4' C55' 110.2(11) . .
O21' P4' Tb4' 52.1(10) . .
O23' P4' Tb4' 57.2(10) . .
O36' P4' Tb4' 104.5(9) . .
C55' P4' Tb4' 144.8(8) . .
P4' O23' Co3 136.7(15) . .
P4' O23' Tb4' 91.9(13) . .
Co3 O23' Tb4' 97.6(9) . .
P4' O21' Co5 123.7(17) . .
P4' O21' Tb4' 97.2(13) . .
Co5 O21' Tb4' 93.2(10) . .
P4' O36' Tb4' 147.1(15) . 2_656
C80' C55' C57' 111.3(18) . .
C80' C55' C56' 111.1(17) . .
C57' C55' C56' 111.2(18) . .
C80' C55' P4' 107.6(17) . .
C57' C55' P4' 107.9(17) . .
C56' C55' P4' 107.5(18) . .
C55' C80' H80D 109.5 . .
C55' C80' H80E 109.5 . .
H80D C80' H80E 109.5 . .
C55' C80' H80F 109.5 . .
H80D C80' H80F 109.5 . .
H80E C80' H80F 109.5 . .
C55' C57' H57D 109.5 . .
C55' C57' H57E 109.5 . .
H57D C57' H57E 109.5 . .
C55' C57' H57F 109.5 . .
H57D C57' H57F 109.5 . .
H57E C57' H57F 109.5 . .
C55' C56' H56D 109.5 . .
C55' C56' H56E 109.5 . .
H56D C56' H56E 109.5 . .
C55' C56' H56F 109.5 . .
H56D C56' H56F 109.5 . .
H56E C56' H56F 109.5 . .
P1 O2 Co1 148.7(7) . .
P1 O2 Tb1 99.5(5) . .
Co1 O2 Tb1 102.7(4) . .
Co1 O3 Tb1 106.3(5) . .
Co1 O3 Tb2 105.4(4) . .
Tb1 O3 Tb2 108.4(5) . .
Co1 O3 H3D 112.1 . .
Tb1 O3 H3D 112.1 . .
Tb2 O3 H3D 112.1 . .
P1 O4 Co2 127.7(8) . .
P1 O4 Tb1 97.0(6) . .
Co2 O4 Tb1 110.2(5) . .
P2 O5 Co1 145.7(8) . .
P2 O5 Tb2 100.0(6) . .
Co1 O5 Tb2 101.5(4) . .
P1 O6 Tb1 149.8(7) . 2_656
P3 O7 P3' 14.3(11) . .
P3 O7 Tb2 137.4(11) . .
P3' O7 Tb2 148.0(10) . .
P2 O9 Tb3 147.1(7) . .
C53 O10 Tb1 136.5(11) . .
P3' O46 P3 5.9(16) . .
P3' O46 Co3 146.5(11) . .
P3 O46 Co3 144.4(9) . .
P3' O46 Tb3 100.9(10) . .
P3 O46 Tb3 98.2(8) . .
Co3 O46 Tb3 103.8(5) . .
P2 O45 Co4 130.6(10) . .
P2 O45 Tb2 97.5(5) . .
Co4 O45 Tb2 108.5(5) . .
C50 O20 Tb4 147(3) . .
C50 O20' Tb4' 136(3) . .
C50 O24 Co5 110(2) . .
C50 O24' Co5 115(3) . .
C38 C21 C47 112.6(18) . .
C38 C21 C103 110.6(17) . .
C47 C21 C103 110.1(16) . .
C38 C21 P1 109.7(12) . .
C47 C21 P1 106.6(12) . .
C103 C21 P1 107.1(14) . .
C71 O13 Tb1 153(2) . .
C146 C24 C92 111.1(19) . .
C146 C24 C34 109.1(19) . .
C92 C24 C34 110.1(16) . .
C146 C24 P2 109.6(13) . .
C92 C24 P2 109.6(15) . .
C34 C24 P2 107.3(15) . .
P3 O14 Co4 131(3) . .
P3 O14 Tb3 94.3(13) . .
Co4 O14 Tb3 112.8(16) . .
P3' O14' Co4 129(3) . .
P3' O14' Tb3 100.6(16) . .
Co4 O14' Tb3 109.6(16) . .
C59 O16 Tb3 160.1(14) . .
C100 C27 H27A 109.5 . .
C100 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C100 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C53 O11 Tb2 138.6(12) . .
C74 C29 C46 114(3) . .
C74 C29 C71 111(2) . .
C46 C29 C71 109(2) . .
C74 C29 C61 110(2) . .
C46 C29 C61 105(2) . .
C71 C29 C61 107(3) . .
C59 O17 Co4 119.4(14) . .
C24 C34 H34A 109.5 . .
C24 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
C24 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C63 O19 Tb3 138.6(13) . .
C63 O18 Tb4 115.5(19) . .
C63 O18' Tb4' 138(2) . .
C21 C38 H38A 109.5 . .
C21 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
C21 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
C42 O15 C42' 20(3) . .
C42 O15 Co4 111(3) . .
C42' O15 Co4 111(2) . .
C21 C47 H47A 109.5 . .
C21 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C21 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C29 C46 H46A 109.5 . .
C29 C46 H46B 109.5 . .
H46A C46 H46B 109.5 . .
C29 C46 H46C 109.5 . .
H46A C46 H46C 109.5 . .
H46B C46 H46C 109.5 . .
C71 O12 Co2 121(4) . .
C71 O12' Co2 123(6) . .
O10 C53 O11 121.4(17) . .
O10 C53 C100 119.3(14) . .
O11 C53 C100 119.3(17) . .
C60 C54 H54B 108.9 . .
C60 C54 H54C 108.2 . .
H54B C54 H54C 107.0 . .
C60 C54 H54A 115.4 . .
H54B C54 H54A 108.6 . .
H54C C54 H54A 108.4 . .
C60 C58 H58A 109.5 . .
C60 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C60 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
O17 C59 O16 123(2) . .
O17 C59 C127 122.5(15) . .
O16 C59 C127 115.0(15) . .
C54 C60 C58 110.4(19) . .
C54 C60 C62 110(2) . .
C58 C60 C62 111.5(19) . .
C54 C60 P3' 104.4(15) . .
C58 C60 P3' 115.3(16) . .
C62 C60 P3' 105.0(14) . .
C54 C60 P3 113.7(15) . .
C58 C60 P3 101.4(15) . .
C62 C60 P3 109.7(15) . .
P3' C60 P3 14.2(10) . .
C29 C61 H61A 109.5 . .
C29 C61 H61B 109.5 . .
H61A C61 H61B 109.5 . .
C29 C61 H61C 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
C60 C62 H62A 109.5 . .
C60 C62 H62B 109.5 . .
H62A C62 H62B 109.5 . .
C60 C62 H62C 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O18' C63 O19 111(3) . .
O18' C63 O18 35.3(19) . .
O19 C63 O18 130.4(19) . .
O18' C63 C97 128(3) . .
O19 C63 C97 118(2) . .
O18 C63 C97 111(2) . .
O12' C71 O13 124(5) . .
O12' C71 O12 9(7) . .
O13 C71 O12 121(3) . .
O12' C71 C29 117(5) . .
O13 C71 C29 117(3) . .
O12 C71 C29 121(3) . .
C29 C74 H74A 109.5 . .
C29 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C29 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C97 C82 H82A 109.5 . .
C97 C82 H82B 109.5 . .
H82A C82 H82B 109.5 . .
C97 C82 H82C 109.5 . .
H82A C82 H82C 109.5 . .
H82B C82 H82C 109.5 . .
C97 C87 H87A 109.5 . .
C97 C87 H87B 109.5 . .
H87A C87 H87B 109.5 . .
C97 C87 H87C 109.5 . .
H87A C87 H87C 109.5 . .
H87B C87 H87C 109.5 . .
C45 C48 H48A 109.5 . .
C45 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C45 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
C24 C92 H92A 109.5 . .
C24 C92 H92B 109.5 . .
H92A C92 H92B 109.5 . .
C24 C92 H92C 109.5 . .
H92A C92 H92C 109.5 . .
H92B C92 H92C 109.5 . .
C100 C93 H93A 109.5 . .
C100 C93 H93B 109.5 . .
H93A C93 H93B 109.5 . .
C100 C93 H93C 109.5 . .
H93A C93 H93C 109.5 . .
H93B C93 H93C 109.5 . .
C97 C95 H95A 109.5 . .
C97 C95 H95B 109.5 . .
H95A C95 H95B 109.5 . .
C97 C95 H95C 109.5 . .
H95A C95 H95C 109.5 . .
H95B C95 H95C 109.5 . .
C63 C97 C87 111.0(19) . .
C63 C97 C82 105.8(18) . .
C87 C97 C82 110(2) . .
C63 C97 C95 110.3(18) . .
C87 C97 C95 111.0(19) . .
C82 C97 C95 108.5(19) . .
C27 C100 C93 118(2) . .
C27 C100 C53 113.9(19) . .
C93 C100 C53 114.9(18) . .
C27 C100 C150 103(2) . .
C93 C100 C150 103(2) . .
C53 C100 C150 100(2) . .
C21 C103 H10A 109.5 . .
C21 C103 H10B 109.5 . .
H10A C103 H10B 109.5 . .
C21 C103 H10C 109.5 . .
H10A C103 H10C 109.5 . .
H10B C103 H10C 109.5 . .
O24' C50 O20 122(3) . .
O24' C50 O20' 121(3) . .
O20 C50 O20' 27(3) . .
O24' C50 O24 39(2) . .
O20 C50 O24 109(3) . .
O20' C50 O24 127(3) . .
O24' C50 C45 117(2) . .
O20 C50 C45 121(2) . .
O20' C50 C45 112(2) . .
O24 C50 C45 120.0(18) . .
C24 C146 H14A 109.5 . .
C24 C146 H14B 109.5 . .
H14A C146 H14B 109.5 . .
C24 C146 H14C 109.5 . .
H14A C146 H14C 109.5 . .
H14B C146 H14C 109.5 . .
C100 C150 H15A 109.5 . .
C100 C150 H15B 109.5 . .
H15A C150 H15B 109.5 . .
C100 C150 H15C 109.5 . .
H15A C150 H15C 109.5 . .
H15B C150 H15C 109.5 . .
C75 O25 Tb1 159(2) . .
C75 O25 Tb2 93.4(16) . .
Tb1 O25 Tb2 97.5(13) . .
C75 O26 Tb2 100.5(17) . .
O25 C75 O26 116.9(13) . .
O25 C75 C4 122(2) . .
O26 C75 C4 121(2) . .
C75 C4 C37 109.5(19) . .
C75 C4 C77 107.7(19) . .
C37 C4 C77 111.9(18) . .
C75 C4 C36 107.3(19) . .
C37 C4 C36 110.0(19) . .
C77 C4 C36 110.2(19) . .
C4 C36 H36A 109.5 . .
C4 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C4 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
C4 C37 H37A 109.5 . .
C4 C37 H37B 109.5 . .
H37A C37 H37B 109.5 . .
C4 C37 H37C 109.5 . .
H37A C37 H37C 109.5 . .
H37B C37 H37C 109.5 . .
C4 C77 H77A 109.5 . .
C4 C77 H77B 109.5 . .
H77A C77 H77B 109.5 . .
C4 C77 H77C 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
C75' O25' Tb2 92(3) . .
C75' O25' Tb1 155(3) . .
Tb2 O25' Tb1 104.2(14) . .
C75' O26' Tb2 94(2) . .
O25' C75' O26' 118(3) . .
O25' C75' C4' 125(3) . .
O26' C75' C4' 117(3) . .
O25' C75' Tb2 60(2) . .
O26' C75' Tb2 58.0(19) . .
C4' C75' Tb2 167(2) . .
C37' C4' C36' 112(2) . .
C37' C4' C77' 111(2) . .
C36' C4' C77' 112(2) . .
C37' C4' C75' 108(2) . .
C36' C4' C75' 107(2) . .
C77' C4' C75' 107(2) . .
C4' C77' H77D 109.5 . .
C4' C77' H77E 109.5 . .
H77D C77' H77E 109.5 . .
C4' C77' H77F 109.5 . .
H77D C77' H77F 109.5 . .
H77E C77' H77F 109.5 . .
C4' C37' H37D 109.5 . .
C4' C37' H37E 109.5 . .
H37D C37' H37E 109.5 . .
C4' C37' H37F 109.5 . .
H37D C37' H37F 109.5 . .
H37E C37' H37F 109.5 . .
C4' C36' H36D 109.5 . .
C4' C36' H36E 109.5 . .
H36D C36' H36E 109.5 . .
C4' C36' H36F 109.5 . .
H36D C36' H36F 109.5 . .
H36E C36' H36F 109.5 . .
C39 C127 C3 110.8(16) . .
C39 C127 C2 110.1(16) . .
C3 C127 C2 109.0(16) . .
C39 C127 C59 110.5(17) . .
C3 C127 C59 108.8(14) . .
C2 C127 C59 107.5(16) . .
C127 C39 H39A 109.5 . .
C127 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C127 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C127 C2 H2A 109.5 . .
C127 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C127 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C127 C3 H3A 109.5 . .
C127 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C127 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
H2D C2' H2E 109.5 . .
H2D C2' H2F 109.5 . .
H2E C2' H2F 109.5 . .
H39D C39' H39E 109.5 . .
H39D C39' H39F 109.5 . .
H39E C39' H39F 109.5 . .
C45 C44 H44A 109.5 . .
C45 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C45 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C48 C45 C44 109.0(15) . .
C48 C45 C43 109.3(15) . .
C44 C45 C43 109.3(14) . .
C48 C45 C50 110.1(15) . .
C44 C45 C50 109.2(15) . .
C43 C45 C50 109.9(14) . .
C45 C43 H43A 109.5 . .
C45 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C45 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O31 N1 O33 123(3) . .
O31 N1 O32 123(3) . .
O33 N1 O32 114(2) . .
O31 N1 O30 23.6(16) . 2_656
O33 N1 O30 123(2) . 2_656
O32 N1 O30 118(2) . 2_656
O30 O31 N1 118(4) 2_656 .
N1 O32 Co3 123.2(18) . .
N1 O32 Co1 87.4(16) . .
Co3 O32 Co1 148.9(10) . .
N1 O33 Co1 99.9(18) . .
O30 N2 O28 122(3) . .
O30 N2 O29 126(3) . .
O28 N2 O29 112(3) . .
N2 O28 Co3 96(3) . .
O29 O29 N2 163(2) 2_656 .
O29 O29 Co3 85(2) 2_656 .
N2 O29 Co3 89.1(18) . .
O29 O29 Co3 66(2) 2_656 2_656
N2 O29 Co3 120.6(19) . 2_656
Co3 O29 Co3 150.2(9) . 2_656
O31 O30 N2 137(4) 2_656 .
O31 O30 N1 38(3) 2_656 2_656
N2 O30 N1 102(2) . 2_656
O33' N1' O31' 119(3) . .
O33' N1' O32' 116(3) . .
O31' N1' O32' 125(3) . .
O33' N1' O30' 128(3) . 2_656
O31' N1' O30' 18.0(16) . 2_656
O32' N1' O30' 114(2) . 2_656
O30' O31' N1' 125(5) 2_656 .
O30' O31' N2' 34(4) 2_656 2_656
N1' O31' N2' 92(2) . 2_656
N1' O32' Co1 124.8(19) . .
N1' O32' Co3 87.4(17) . .
Co1 O32' Co3 147.4(11) . .
N1' O33' Co3 97(3) . .
O30' N2' O29' 119(3) . .
O30' N2' O28' 123(3) . .
O29' N2' O28' 117(2) . .
O30' N2' O31' 17.2(18) . 2_656
O29' N2' O31' 121(2) . 2_656
O28' N2' O31' 118(2) . 2_656
O28' O28' N2' 138(3) 2_656 .
O28' O28' Co1 93(2) 2_656 2_656
N2' O28' Co1 126.9(17) . 2_656
N2' O29' Co1 101.1(18) . .
O31' O30' N2' 129(5) 2_656 .
O31' O30' N1' 37(4) 2_656 2_656
N2' O30' N1' 93(2) . 2_656
C42 O8 Tb2 148(4) . .
O15 C42 O8 117(5) . .
O15 C42 C32 121(3) . .
O8 C42 C32 121(3) . .
C42 C32 C51 116(2) . .
C42 C32 C41 115(2) . .
C51 C32 C41 105(2) . .
C42 C32 C40 114(2) . .
C51 C32 C40 102(2) . .
C41 C32 C40 103(2) . .
C32 C51 H51A 109.5 . .
C32 C51 H51B 109.5 . .
H51A C51 H51B 109.5 . .
C32 C51 H51C 109.5 . .
H51A C51 H51C 109.5 . .
H51B C51 H51C 109.5 . .
C32 C40 H40A 109.5 . .
C32 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C32 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
C32 C41 H41A 109.5 . .
C32 C41 H41B 109.5 . .
H41A C41 H41B 109.5 . .
C32 C41 H41C 109.5 . .
H41A C41 H41C 109.5 . .
H41B C41 H41C 109.5 . .
C42' O8' Tb2 155(4) . .
C32' C51' H51D 109.5 . .
C32' C51' H51E 109.5 . .
H51D C51' H51E 109.5 . .
C32' C51' H51F 109.5 . .
H51D C51' H51F 109.5 . .
H51E C51' H51F 109.5 . .
C51' C32' C40' 110(2) . .
C51' C32' C42' 107(3) . .
C40' C32' C42' 107(2) . .
C32' C40' H40D 109.5 . .
C32' C40' H40E 109.5 . .
H40D C40' H40E 109.5 . .
C32' C40' H40F 109.5 . .
H40D C40' H40F 109.5 . .
H40E C40' H40F 109.5 . .
O8' C42' O15 120(5) . .
O8' C42' C32' 116(4) . .
O15 C42' C32' 124(2) . .
H2WA O2W H2WB 119.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O25 2.16(2) .
Tb1 O6 2.223(11) 2_656
Tb1 O13 2.270(14) .
Tb1 O10 2.273(13) .
Tb1 O3 2.342(12) .
Tb1 O2 2.426(10) .
Tb1 O4 2.480(13) .
Tb1 O25' 2.48(3) .
Tb1 P1 3.081(5) .
Tb1 Co1 3.507(2) .
Tb1 Tb2 3.8056(16) .
Tb2 O8' 2.17(4) .
Tb2 O11 2.277(11) .
Tb2 O7 2.281(17) .
Tb2 O26' 2.30(4) .
Tb2 O25' 2.34(4) .
Tb2 O3 2.350(11) .
Tb2 O5 2.421(11) .
Tb2 O8 2.44(3) .
Tb2 O45 2.461(11) .
Tb2 C75' 2.70(4) .
Tb2 O26 2.71(4) .
Tb2 O25 2.86(4) .
Tb3 O22 2.03(2) .
Tb3 O9 2.238(14) .
Tb3 O34 2.25(2) .
Tb3 O16 2.291(15) .
Tb3 O19 2.310(13) .
Tb3 O14' 2.32(3) .
Tb3 O46 2.414(11) .
Tb3 O34' 2.48(3) .
Tb3 O38' 2.48(3) .
Tb3 O14 2.65(3) .
Tb3 O22' 2.78(3) .
Tb3 C81' 2.79(3) .
Tb4 O36 2.14(3) 2_656
Tb4 O34 2.26(2) .
Tb4 O38 2.37(2) .
Tb4 O18 2.37(2) .
Tb4 O20 2.44(4) .
Tb4 O22 2.49(3) .
Tb4 O23 2.53(2) .
Tb4 O21 2.81(3) .
Tb4 C81 2.90(2) .
Tb4 Co3 3.486(3) .
O34 Co3 2.226(4) .
O34 H34D 1.0000 .
C81 O22 1.276(10) .
C81 O38 1.301(10) .
C81 C90 1.503(9) .
C90 C85 1.510(10) .
C90 C91 1.522(19) .
C90 C88 1.545(19) .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C85 H85A 0.9800 .
C85 H85B 0.9800 .
C85 H85C 0.9800 .
C91 H91A 0.9800 .
C91 H91B 0.9800 .
C91 H91C 0.9800 .
Tb4' O36' 2.13(3) 2_656
Tb4' O20' 2.23(4) .
Tb4' O22' 2.37(3) .
Tb4' O21' 2.42(3) .
Tb4' O34' 2.44(3) .
Tb4' O18' 2.53(3) .
Tb4' O23' 2.56(3) .
Tb4' P4' 3.045(9) .
Tb4' Co5 3.451(4) .
Tb4' Co3 3.503(3) .
O34' Co3 1.91(2) .
O34' H34E 1.0000 .
C81' O38' 1.283(10) .
C81' O22' 1.283(10) .
C81' C90' 1.494(10) .
C90' C91' 1.48(2) .
C90' C88' 1.49(2) .
C90' C85' 1.494(10) .
C91' H91D 0.9800 .
C91' H91E 0.9800 .
C91' H91F 0.9800 .
C85' H85D 0.9800 .
C85' H85E 0.9800 .
C85' H85F 0.9800 .
C88' H88D 0.9800 .
C88' H88E 0.9800 .
C88' H88F 0.9800 .
Co1 O3 2.033(10) .
Co1 O29' 2.05(2) .
Co1 O2 2.055(11) .
Co1 O33 2.06(2) .
Co1 O28' 2.07(2) 2_656
Co1 O5 2.079(11) .
Co1 O32' 2.22(2) .
Co1 O32 2.29(2) .
Co2 O12 1.84(6) 2_656
Co2 O12 1.84(6) .
Co2 O4 1.991(11) .
Co2 O4 1.991(11) 2_656
Co2 O12' 2.07(6) .
Co2 O12' 2.07(6) 2_656
Co3 O28 2.01(4) .
Co3 O46 2.022(13) .
Co3 O23' 2.08(2) .
Co3 O23 2.08(2) .
Co3 O33' 2.09(3) .
Co3 O29 2.14(2) .
Co3 O32 2.19(2) .
Co3 O32' 2.27(2) .
Co3 O29 2.32(2) 2_656
Co4 O14 1.80(4) .
Co4 O17 1.946(13) .
Co4 O15 1.996(17) .
Co4 O45 2.011(15) .
Co4 O14' 2.26(4) .
Co5 O21 1.69(3) 2_656
Co5 O21 1.69(3) .
Co5 O24 1.90(3) 2_656
Co5 O24 1.90(3) .
Co5 O24' 2.14(4) .
Co5 O24' 2.14(4) 2_656
Co5 O21' 2.32(4) 2_656
Co5 O21' 2.32(4) .
Co5 Tb4' 3.451(4) 2_656
P1 O6 1.516(12) .
P1 O2 1.542(12) .
P1 O4 1.549(12) .
P1 C21 1.816(15) .
P2 O9 1.518(14) .
P2 O5 1.530(11) .
P2 O45 1.559(13) .
P2 C24 1.82(2) .
P3 O7 1.36(2) .
P3 O14 1.61(3) .
P3 O46 1.78(2) .
P3 C60 1.85(3) .
P3' O46 1.36(2) .
P3' O14' 1.50(4) .
P3' O7 1.63(3) .
P3' C60 1.84(3) .
P4 O21 1.589(19) .
P4 O23 1.590(19) .
P4 O36 1.60(2) .
P4 C55 1.85(3) .
O36 Tb4 2.14(3) 2_656
C55 C57 1.55(3) .
C55 C80 1.56(3) .
C55 C56 1.56(3) .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C80 H80A 0.9800 .
C80 H80B 0.9800 .
C80 H80C 0.9800 .
P4' O21' 1.56(3) .
P4' O23' 1.57(3) .
P4' O36' 1.62(3) .
P4' C55' 1.85(4) .
O36' Tb4' 2.13(3) 2_656
C55' C80' 1.52(3) .
C55' C57' 1.53(3) .
C55' C56' 1.53(3) .
C80' H80D 0.9800 .
C80' H80E 0.9800 .
C80' H80F 0.9800 .
C57' H57D 0.9800 .
C57' H57E 0.9800 .
C57' H57F 0.9800 .
C56' H56D 0.9800 .
C56' H56E 0.9800 .
C56' H56F 0.9800 .
O3 H3D 1.0000 .
O6 Tb1 2.223(11) 2_656
O10 C53 1.292(10) .
O20 C50 1.24(4) .
O20' C50 1.40(5) .
O24 C50 1.51(4) .
O24' C50 1.13(4) .
C21 C38 1.53(3) .
C21 C47 1.54(3) .
C21 C103 1.55(3) .
O13 C71 1.26(3) .
C24 C146 1.52(3) .
C24 C92 1.52(2) .
C24 C34 1.54(3) .
O16 C59 1.252(17) .
C27 C100 1.44(3) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
O11 C53 1.293(9) .
C29 C74 1.48(4) .
C29 C46 1.50(3) .
C29 C71 1.53(4) .
C29 C61 1.57(4) .
O17 C59 1.250(17) .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
O19 C63 1.24(3) .
O18 C63 1.43(4) .
O18' C63 1.14(3) .
C38 H38A 0.9800 .
C38 H38B 0.9800 .
C38 H38C 0.9800 .
O15 C42 1.22(3) .
O15 C42' 1.46(6) .
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C46 H46A 0.9800 .
C46 H46B 0.9800 .
C46 H46C 0.9800 .
O12 C71 1.40(7) .
O12' C71 1.10(8) .
C53 C100 1.48(3) .
C54 C60 1.496(10) .
C54 H54B 0.9625 .
C54 H54C 0.9552 .
C54 H54A 0.9656 .
C58 C60 1.497(10) .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
C59 C127 1.53(3) .
C60 C62 1.501(10) .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C63 C97 1.51(2) .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C82 C97 1.54(3) .
C82 H82A 0.9800 .
C82 H82B 0.9800 .
C82 H82C 0.9800 .
C87 C97 1.53(3) .
C87 H87A 0.9800 .
C87 H87B 0.9800 .
C87 H87C 0.9800 .
C48 C45 1.46(2) .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
C92 H92A 0.9800 .
C92 H92B 0.9800 .
C92 H92C 0.9800 .
C93 C100 1.47(4) .
C93 H93A 0.9800 .
C93 H93B 0.9800 .
C93 H93C 0.9800 .
C95 C97 1.55(3) .
C95 H95A 0.9800 .
C95 H95B 0.9800 .
C95 H95C 0.9800 .
C100 C150 1.64(3) .
C103 H10A 0.9800 .
C103 H10B 0.9800 .
C103 H10C 0.9800 .
C50 C45 1.49(3) .
C146 H14A 0.9800 .
C146 H14B 0.9800 .
C146 H14C 0.9800 .
C150 H15A 0.9800 .
C150 H15B 0.9800 .
C150 H15C 0.9800 .
O25 C75 1.288(10) .
O26 C75 1.291(9) .
C75 C4 1.491(11) .
C4 C37 1.50(3) .
C4 C77 1.51(3) .
C4 C36 1.52(3) .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 H37A 0.9800 .
C37 H37B 0.9800 .
C37 H37C 0.9800 .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
O25' C75' 1.288(10) .
O26' C75' 1.289(10) .
C75' C4' 1.489(11) .
C4' C37' 1.44(3) .
C4' C36' 1.44(3) .
C4' C77' 1.44(3) .
C77' H77D 0.9800 .
C77' H77E 0.9800 .
C77' H77F 0.9800 .
C37' H37D 0.9800 .
C37' H37E 0.9800 .
C37' H37F 0.9800 .
C36' H36D 0.9800 .
C36' H36E 0.9800 .
C36' H36F 0.9800 .
C127 C39 1.494(10) .
C127 C3 1.508(19) .
C127 C2 1.53(2) .
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C2' H2D 0.9800 .
C2' H2E 0.9800 .
C2' H2F 0.9800 .
C39' H39D 0.9800 .
C39' H39E 0.9800 .
C39' H39F 0.9800 .
C44 C45 1.47(2) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C43 1.47(2) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
N1 O31 1.24(3) .
N1 O33 1.24(3) .
N1 O32 1.30(3) .
N1 O30 1.77(4) 2_656
O31 O30 0.81(3) 2_656
N2 O30 1.20(4) .
N2 O28 1.29(6) .
N2 O29 1.33(3) .
O29 O29 1.12(4) 2_656
O29 Co3 2.32(2) 2_656
O30 O31 0.81(3) 2_656
O30 N1 1.77(4) 2_656
N1' O33' 1.24(4) .
N1' O31' 1.26(4) .
N1' O32' 1.29(3) .
N1' O30' 1.71(4) 2_656
O31' O30' 0.64(3) 2_656
O31' N2' 1.68(4) 2_656
N2' O30' 1.20(3) .
N2' O29' 1.28(3) .
N2' O28' 1.31(3) .
N2' O31' 1.68(4) 2_656
O28' O28' 1.17(4) 2_656
O28' Co1 2.07(2) 2_656
O30' O31' 0.64(3) 2_656
O30' N1' 1.71(4) 2_656
O8 C42 1.22(2) .
C42 C32 1.46(7) .
C32 C51 1.493(10) .
C32 C41 1.51(2) .
C32 C40 1.52(2) .
C51 H51A 0.9800 .
C51 H51B 0.9800 .
C51 H51C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 H41A 0.9800 .
C41 H41B 0.9800 .
C41 H41C 0.9800 .
O8' C42' 1.22(2) .
C51' C32' 1.492(10) .
C51' H51D 0.9800 .
C51' H51E 0.9800 .
C51' H51F 0.9800 .
C32' C40' 1.50(2) .
C32' C42' 1.54(8) .
C40' H40D 0.9800 .
C40' H40E 0.9800 .
C40' H40F 0.9800 .
O2W H2WA 0.8551 .
O2W H2WB 0.8455 .
