#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117272.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_4117272
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            'C111 H220.5 Co6 N3.5 O60 P6 Tb8'
_chemical_formula_weight         4375.17
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 97.078(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   16.4943(17)
_cell_length_b                   23.414(2)
_cell_length_c                   22.372(2)
_cell_measurement_temperature    100(2)
_cell_volume                     8574.2(14)
_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_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  0.0572
_diffrn_reflns_av_sigmaI/netI    0.0510
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            61567
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.24
_exptl_absorpt_coefficient_mu    3.946
_exptl_absorpt_correction_T_max  0.5535
_exptl_absorpt_correction_T_min  0.1382
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_description       prism
_exptl_crystal_F_000             4326
_exptl_crystal_size_max          0.83
_exptl_crystal_size_mid          0.48
_exptl_crystal_size_min          0.17
_refine_diff_density_max         2.546
_refine_diff_density_min         -3.366
_refine_diff_density_rms         0.201
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1255
_refine_ls_number_reflns         15487
_refine_ls_number_restraints     1970
_refine_ls_restrained_S_all      1.330
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0898P)²+117.3056P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2081
_refine_ls_wR_factor_ref         0.2267
_reflns_number_gt                11667
_reflns_number_total             15487
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208367k_si_005.cif
_cod_data_source_block           cotbm
_cod_original_cell_volume        8574.2(15)
_cod_original_formula_sum        'C111 H220.50 Co6 N3.50 O60 P6 Tb8'
_cod_database_code               4117272
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-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_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 0.18671(4) 0.33506(3) 0.39172(3) 0.0437(2) Uani 1 1 d U . .
Tb2 Tb 0.14504(5) 0.33219(3) 0.13392(3) 0.0464(2) Uani 1 1 d U . .
Tb3 Tb 0.48115(5) 0.33374(5) 0.23138(4) 0.0708(3) Uani 1 1 d U . .
Co1 Co 0.31299(16) 0.2500 0.18220(12) 0.0457(7) Uani 1 2 d SU . .
Co2 Co 0.2108(2) 0.54774(12) 0.19730(13) 0.0777(8) Uani 1 1 d U . .
Co3 Co 0.16713(15) 0.2500 0.26281(12) 0.0360(6) Uani 1 2 d SU . .
Co4 Co 0.2080(4) 0.4871(3) 0.3246(3) 0.0464(13) Uani 0.505(4) 1 d PU . 1
Tb4 Tb 0.37847(17) 0.48595(12) 0.25338(13) 0.0514(7) Uani 0.505(4) 1 d PU . 1
O1 O 0.4187(13) 0.3911(10) 0.2977(10) 0.057(2) Uani 0.505(4) 1 d PU . 1
O2 O 0.3355(13) 0.4564(10) 0.3439(10) 0.051(2) Uani 0.505(4) 1 d PU . 1
O3 O 0.3137(12) 0.3504(10) 0.3592(10) 0.049(3) Uani 0.505(4) 1 d PU . 1
O17 O 0.1066(18) 0.5370(13) 0.3077(15) 0.082(4) Uani 0.505(4) 1 d PU . 1
O18 O 0.110(2) 0.5887(13) 0.2254(16) 0.091(4) Uani 0.505(4) 1 d PU . 1
C13 C 0.082(2) 0.5781(15) 0.2749(18) 0.088(4) Uani 0.505(4) 1 d PDU . 1
C14 C 0.0103(18) 0.6141(11) 0.2908(12) 0.098(5) Uani 0.505(4) 1 d PDU . 1
C15 C 0.038(3) 0.6762(11) 0.295(2) 0.105(7) Uani 0.505(4) 1 d PDU . 1
H15A H -0.0058 0.6995 0.3090 0.157 Uiso 0.505(4) 1 calc PR . 1
H15B H 0.0489 0.6895 0.2556 0.157 Uiso 0.505(4) 1 calc PR . 1
H15C H 0.0871 0.6794 0.3241 0.157 Uiso 0.505(4) 1 calc PR . 1
C16 C -0.013(3) 0.5933(19) 0.3506(15) 0.116(8) Uani 0.505(4) 1 d PDU . 1
H16A H -0.0581 0.6167 0.3619 0.173 Uiso 0.505(4) 1 calc PR . 1
H16B H 0.0341 0.5966 0.3816 0.173 Uiso 0.505(4) 1 calc PR . 1
H16C H -0.0305 0.5533 0.3468 0.173 Uiso 0.505(4) 1 calc PR . 1
C17 C -0.061(2) 0.6068(18) 0.2412(18) 0.119(10) Uani 0.505(4) 1 d PDU . 1
H17A H -0.1085 0.6273 0.2522 0.179 Uiso 0.505(4) 1 calc PR . 1
H17B H -0.0737 0.5662 0.2361 0.179 Uiso 0.505(4) 1 calc PR . 1
H17C H -0.0456 0.6223 0.2034 0.179 Uiso 0.505(4) 1 calc PR . 1
O27 O 0.4148(17) 0.5719(11) 0.3078(13) 0.077(3) Uani 0.505(4) 1 d PU . 1
O28 O 0.2839(17) 0.5617(10) 0.2961(12) 0.067(2) Uani 0.505(4) 1 d PU . 1
C50 C 0.348(3) 0.586(3) 0.322(2) 0.075(3) Uani 0.505(4) 1 d PDU . 1
C51 C 0.3442(15) 0.6333(15) 0.3665(15) 0.081(4) Uani 0.505(4) 1 d PDU . 1
C52 C 0.270(2) 0.6687(16) 0.350(2) 0.112(9) Uani 0.505(4) 1 d PDU . 1
H52A H 0.2696 0.7002 0.3792 0.168 Uiso 0.505(4) 1 calc PR . 1
H52B H 0.2212 0.6451 0.3517 0.168 Uiso 0.505(4) 1 calc PR . 1
H52C H 0.2703 0.6842 0.3098 0.168 Uiso 0.505(4) 1 calc PR . 1
C53 C 0.417(2) 0.6706(15) 0.3683(19) 0.089(7) Uani 0.505(4) 1 d PDU . 1
H53A H 0.4127 0.7020 0.3967 0.133 Uiso 0.505(4) 1 calc PR . 1
H53B H 0.4207 0.6862 0.3281 0.133 Uiso 0.505(4) 1 calc PR . 1
H53C H 0.4665 0.6483 0.3814 0.133 Uiso 0.505(4) 1 calc PR . 1
C54 C 0.341(2) 0.6096(17) 0.4280(15) 0.090(6) Uani 0.505(4) 1 d PDU . 1
H54A H 0.3387 0.6410 0.4566 0.135 Uiso 0.505(4) 1 calc PR . 1
H54B H 0.3905 0.5868 0.4399 0.135 Uiso 0.505(4) 1 calc PR . 1
H54C H 0.2928 0.5854 0.4280 0.135 Uiso 0.505(4) 1 calc PR . 1
O19 O 0.265(2) 0.6172(14) 0.1705(15) 0.093(4) Uani 0.505(4) 1 d PU . 1
O20 O 0.350(2) 0.5455(15) 0.1728(14) 0.089(3) Uani 0.505(4) 1 d PU . 1
C18 C 0.330(2) 0.5981(17) 0.1638(18) 0.093(4) Uani 0.505(4) 1 d PDU . 1
C19 C 0.3902(19) 0.6366(12) 0.1368(12) 0.100(4) Uani 0.505(4) 1 d PDU . 1
C20 C 0.462(2) 0.603(2) 0.1194(19) 0.110(7) Uani 0.505(4) 1 d PDU . 1
H20A H 0.5006 0.6285 0.1030 0.165 Uiso 0.505(4) 1 calc PR . 1
H20B H 0.4426 0.5742 0.0889 0.165 Uiso 0.505(4) 1 calc PR . 1
H20C H 0.4899 0.5833 0.1551 0.165 Uiso 0.505(4) 1 calc PR . 1
C21 C 0.349(3) 0.6664(15) 0.0807(15) 0.107(7) Uani 0.505(4) 1 d PDU . 1
H21A H 0.3890 0.6910 0.0641 0.160 Uiso 0.505(4) 1 calc PR . 1
H21B H 0.3037 0.6897 0.0912 0.160 Uiso 0.505(4) 1 calc PR . 1
H21C H 0.3287 0.6378 0.0507 0.160 Uiso 0.505(4) 1 calc PR . 1
C22 C 0.424(3) 0.6823(16) 0.1815(18) 0.113(8) Uani 0.505(4) 1 d PDU . 1
H22A H 0.4627 0.7062 0.1634 0.169 Uiso 0.505(4) 1 calc PR . 1
H22B H 0.4510 0.6641 0.2180 0.169 Uiso 0.505(4) 1 calc PR . 1
H22C H 0.3785 0.7060 0.1920 0.169 Uiso 0.505(4) 1 calc PR . 1
Tb4' Tb 0.24672(16) 0.47969(9) 0.33045(10) 0.0457(6) Uani 0.495(4) 1 d PU . 2
Co4' Co 0.3863(6) 0.4801(4) 0.2302(3) 0.0568(17) Uani 0.495(4) 1 d PU . 2
O1' O 0.4061(13) 0.3429(11) 0.3116(10) 0.059(3) Uani 0.495(4) 1 d PU . 2
O2' O 0.3829(13) 0.4490(10) 0.3243(10) 0.052(2) Uani 0.495(4) 1 d PU . 2
O3' O 0.2964(13) 0.3848(11) 0.3686(10) 0.050(2) Uani 0.495(4) 1 d PU . 2
O17' O 0.1434(18) 0.5419(13) 0.2934(16) 0.081(3) Uani 0.495(4) 1 d PU . 2
O18' O 0.1608(19) 0.6112(13) 0.2328(16) 0.088(4) Uani 0.495(4) 1 d PU . 2
C13' C 0.131(2) 0.5890(15) 0.2773(19) 0.086(4) Uani 0.495(4) 1 d PDU . 2
C14' C 0.0837(17) 0.6317(13) 0.3104(14) 0.094(4) Uani 0.495(4) 1 d PDU . 2
C15' C 0.142(3) 0.6726(17) 0.3458(19) 0.107(9) Uani 0.495(4) 1 d PDU . 2
H15D H 0.1704 0.6954 0.3179 0.161 Uiso 0.495(4) 1 calc PR . 2
H15E H 0.1827 0.6509 0.3725 0.161 Uiso 0.495(4) 1 calc PR . 2
H15F H 0.1120 0.6979 0.3699 0.161 Uiso 0.495(4) 1 calc PR . 2
C16' C 0.026(3) 0.6651(17) 0.265(2) 0.101(7) Uani 0.495(4) 1 d PDU . 2
H16D H 0.0581 0.6897 0.2414 0.152 Uiso 0.495(4) 1 calc PR . 2
H16E H -0.0099 0.6886 0.2866 0.152 Uiso 0.495(4) 1 calc PR . 2
H16F H -0.0065 0.6385 0.2384 0.152 Uiso 0.495(4) 1 calc PR . 2
C17' C 0.035(2) 0.600(2) 0.3531(19) 0.106(7) Uani 0.495(4) 1 d PDU . 2
H17D H 0.0723 0.5786 0.3820 0.159 Uiso 0.495(4) 1 calc PR . 2
H17E H -0.0036 0.5744 0.3303 0.159 Uiso 0.495(4) 1 calc PR . 2
H17F H 0.0050 0.6281 0.3748 0.159 Uiso 0.495(4) 1 calc PR . 2
O27' O 0.3276(18) 0.5575(11) 0.2787(13) 0.070(2) Uani 0.495(4) 1 d PU . 2
O29' O 0.3128(17) 0.5618(11) 0.3767(13) 0.076(3) Uani 0.495(4) 1 d PU . 2
C50' C 0.343(3) 0.582(2) 0.331(2) 0.075(3) Uani 0.495(4) 1 d PDU . 2
C51' C 0.406(2) 0.6281(14) 0.3405(12) 0.081(4) Uani 0.495(4) 1 d PDU . 2
C52' C 0.390(3) 0.6621(16) 0.3961(18) 0.091(6) Uani 0.495(4) 1 d PDU . 2
H52D H 0.3940 0.6366 0.4311 0.136 Uiso 0.495(4) 1 calc PR . 2
H52E H 0.3356 0.6790 0.3895 0.136 Uiso 0.495(4) 1 calc PR . 2
H52F H 0.4312 0.6924 0.4034 0.136 Uiso 0.495(4) 1 calc PR . 2
C53' C 0.490(2) 0.5998(18) 0.3504(18) 0.096(7) Uani 0.495(4) 1 d PDU . 2
H53D H 0.4976 0.5764 0.3152 0.144 Uiso 0.495(4) 1 calc PR . 2
H53E H 0.4935 0.5756 0.3863 0.144 Uiso 0.495(4) 1 calc PR . 2
H53F H 0.5322 0.6293 0.3558 0.144 Uiso 0.495(4) 1 calc PR . 2
C54' C 0.398(3) 0.6661(16) 0.2849(19) 0.110(9) Uani 0.495(4) 1 d PDU . 2
H54D H 0.4075 0.6434 0.2496 0.165 Uiso 0.495(4) 1 calc PR . 2
H54E H 0.4384 0.6969 0.2907 0.165 Uiso 0.495(4) 1 calc PR . 2
H54F H 0.3430 0.6826 0.2785 0.165 Uiso 0.495(4) 1 calc PR . 2
O19' O 0.280(2) 0.5883(15) 0.1425(15) 0.093(4) Uani 0.495(4) 1 d PU . 2
O20' O 0.387(2) 0.5332(15) 0.1590(14) 0.088(4) Uani 0.495(4) 1 d PU . 2
C18' C 0.353(2) 0.5738(16) 0.1359(16) 0.093(4) Uani 0.495(4) 1 d PDU . 2
C19' C 0.3978(18) 0.6125(13) 0.0959(13) 0.099(5) Uani 0.495(4) 1 d PDU . 2
C20' C 0.4858(18) 0.592(2) 0.101(2) 0.109(8) Uani 0.495(4) 1 d PDU . 2
H20D H 0.5163 0.6153 0.0749 0.163 Uiso 0.495(4) 1 calc PR . 2
H20E H 0.4866 0.5517 0.0872 0.163 Uiso 0.495(4) 1 calc PR . 2
H20F H 0.5111 0.5944 0.1424 0.163 Uiso 0.495(4) 1 calc PR . 2
C21' C 0.354(3) 0.6068(18) 0.0321(13) 0.101(9) Uani 0.495(4) 1 d PDU . 2
H21D H 0.3820 0.6306 0.0048 0.152 Uiso 0.495(4) 1 calc PR . 2
H21E H 0.2975 0.6194 0.0311 0.152 Uiso 0.495(4) 1 calc PR . 2
H21F H 0.3554 0.5668 0.0193 0.152 Uiso 0.495(4) 1 calc PR . 2
C22' C 0.393(3) 0.6731(13) 0.120(2) 0.106(7) Uani 0.495(4) 1 d PDU . 2
H22D H 0.4211 0.6992 0.0954 0.159 Uiso 0.495(4) 1 calc PR . 2
H22E H 0.4181 0.6745 0.1618 0.159 Uiso 0.495(4) 1 calc PR . 2
H22F H 0.3351 0.6844 0.1179 0.159 Uiso 0.495(4) 1 calc PR . 2
P1 P 0.0874(2) 0.37700(18) 0.27491(18) 0.0444(8) Uani 1 1 d U . .
P2 P 0.3789(2) 0.3949(2) 0.35304(19) 0.0501(9) Uani 1 1 d U . .
P3 P 0.3506(3) 0.3774(2) 0.1318(2) 0.0663(11) Uani 1 1 d U . .
O4 O 0.1022(5) 0.3156(4) 0.2992(5) 0.0442(18) Uani 1 1 d U . .
O5 O 0.1060(6) 0.3856(4) 0.2112(5) 0.0483(19) Uani 1 1 d U . .
O6 O 0.1417(6) 0.4136(5) 0.3210(5) 0.0501(17) Uani 1 1 d U . .
O7 O 0.2591(7) 0.3853(5) 0.1251(5) 0.065(2) Uani 1 1 d U . .
O8 O 0.3805(7) 0.3163(6) 0.1470(5) 0.064(2) Uani 1 1 d U . .
O9 O 0.3967(7) 0.4132(6) 0.1823(5) 0.0686(19) Uani 1 1 d U . .
O10 O 0.4109(9) 0.2500 0.2513(7) 0.061(3) Uani 1 2 d SU . .
H10D H 0.3926 0.2500 0.2923 0.074 Uiso 1 2 calc SR . .
O11 O 0.0963(8) 0.2500 0.1790(6) 0.044(2) Uani 1 2 d SU . .
H11D H 0.0361 0.2500 0.1809 0.053 Uiso 1 2 calc SR . .
O12 O 0.2387(5) 0.3068(4) 0.2203(4) 0.0396(18) Uani 1 1 d U . .
H12D H 0.2658 0.3386 0.2450 0.047 Uiso 1 1 calc R . .
O13 O 0.2184(9) 0.2500 0.1114(6) 0.051(2) Uani 1 2 d SU . .
H13A H 0.2367 0.2500 0.0704 0.061 Uiso 1 2 calc SR . .
O14 O 0.2312(8) 0.2500 0.3509(6) 0.044(2) Uani 1 2 d SU . .
H14A H 0.2917 0.2500 0.3501 0.053 Uiso 1 2 calc SR . .
O15 O 0.2075(19) 0.4114(12) 0.4499(10) 0.074(4) Uani 0.56(3) 1 d PU . 1
O15' O 0.154(2) 0.4066(15) 0.4588(13) 0.076(4) Uani 0.44(3) 1 d PU . 2
O16 O 0.2057(8) 0.4932(6) 0.4185(6) 0.075(3) Uani 1 1 d U . .
O21 O 0.5123(8) 0.4935(6) 0.2487(7) 0.081(3) Uani 1 1 d U . .
O22 O 0.5626(9) 0.4091(8) 0.2432(10) 0.126(4) Uani 1 1 d U . .
O23 O 0.5773(7) 0.2963(9) 0.3047(7) 0.105(4) Uani 1 1 d U . .
O24 O 0.5440(19) 0.2735(14) 0.1766(14) 0.084(4) Uani 0.45(3) 1 d PU . 1
O24' O 0.5815(18) 0.3092(13) 0.1703(13) 0.090(5) Uiso 0.55(3) 1 d PU . 2
O25 O 0.2592(7) 0.2974(6) 0.4779(5) 0.066(3) Uani 1 1 d U . .
O26 O 0.0786(13) 0.3063(13) 0.4371(10) 0.068(4) Uani 0.50 1 d PU . 1
O26' O 0.0922(12) 0.2500 0.4222(9) 0.082(3) Uani 1 2 d SU . 2
O30 O 0.0570(16) 0.4131(11) 0.0889(11) 0.073(4) Uani 0.522(9) 1 d PU A 1
O31 O 0.006(2) 0.3301(15) 0.1064(16) 0.074(4) Uani 0.522(9) 1 d PU A 1
C69 C -0.007(2) 0.3799(15) 0.0834(14) 0.079(4) Uani 0.522(9) 1 d PDU A 1
C70 C -0.091(2) 0.4032(10) 0.0494(12) 0.092(6) Uani 0.522(9) 1 d PDU A 1
C71 C -0.1529(18) 0.3798(17) 0.0780(18) 0.104(9) Uani 0.522(9) 1 d PDU A 1
H71A H -0.2058 0.3934 0.0585 0.156 Uiso 0.522(9) 1 calc PR A 1
H71B H -0.1459 0.3912 0.1204 0.156 Uiso 0.522(9) 1 calc PR A 1
H71C H -0.1508 0.3380 0.0752 0.156 Uiso 0.522(9) 1 calc PR A 1
C72 C -0.089(2) 0.4623(14) 0.0542(18) 0.104(9) Uani 0.522(9) 1 d PDU A 1
H72A H -0.1400 0.4783 0.0344 0.156 Uiso 0.522(9) 1 calc PR A 1
H72B H -0.0429 0.4771 0.0348 0.156 Uiso 0.522(9) 1 calc PR A 1
H72C H -0.0816 0.4732 0.0968 0.156 Uiso 0.522(9) 1 calc PR A 1
C73 C -0.095(2) 0.3854(17) -0.0100(15) 0.108(9) Uani 0.522(9) 1 d PDU A 1
H73A H -0.1459 0.3987 -0.0326 0.161 Uiso 0.522(9) 1 calc PR A 1
H73B H -0.0927 0.3436 -0.0114 0.161 Uiso 0.522(9) 1 calc PR A 1
H73C H -0.0484 0.4012 -0.0280 0.161 Uiso 0.522(9) 1 calc PR A 1
N3S N 0.135(2) 0.3387(12) 0.0124(11) 0.084(4) Uani 0.522(9) 1 d PDU . 1
C5S C 0.1435(19) 0.3016(12) -0.0059(12) 0.092(5) Uani 0.522(9) 1 d PDU . 1
C6S C 0.1589(19) 0.2367(12) -0.0407(12) 0.21(4) Uani 0.522(9) 1 d PRDU . 1
H6SA H 0.1604 0.2500 -0.0823 0.319 Uiso 1.044(19) 2 d SPRD A 1
H6SB H 0.2101 0.2300 -0.0244 0.319 Uiso 0.522(9) 1 d PRD A 1
H6SC H 0.1159 0.2196 -0.0369 0.319 Uiso 0.522(9) 1 d PRD A 1
O30' O 0.1075(19) 0.4112(11) 0.0612(8) 0.075(4) Uani 0.478(9) 1 d PDU A 2
O31' O 0.135(2) 0.3274(9) 0.0308(10) 0.077(4) Uani 0.478(9) 1 d PDU A 2
C69' C 0.119(2) 0.3791(9) 0.0183(10) 0.081(4) Uani 0.478(9) 1 d PDU A 2
C70' C 0.1016(16) 0.3992(9) -0.0469(10) 0.091(6) Uani 0.478(9) 1 d PDU A 2
C71' C 0.097(3) 0.4652(9) -0.0502(15) 0.102(9) Uani 0.478(9) 1 d PDU A 2
H71D H 0.1493 0.4814 -0.0321 0.152 Uiso 0.478(9) 1 calc PR A 2
H71E H 0.0531 0.4788 -0.0283 0.152 Uiso 0.478(9) 1 calc PR A 2
H71F H 0.0866 0.4771 -0.0925 0.152 Uiso 0.478(9) 1 calc PR A 2
C72' C 0.168(2) 0.3798(17) -0.0848(13) 0.099(9) Uani 0.478(9) 1 d PDU A 2
H72D H 0.2212 0.3939 -0.0664 0.148 Uiso 0.478(9) 1 calc PR A 2
H72E H 0.1560 0.3952 -0.1257 0.148 Uiso 0.478(9) 1 calc PR A 2
H72F H 0.1690 0.3380 -0.0864 0.148 Uiso 0.478(9) 1 calc PR A 2
C73' C 0.0187(18) 0.3763(16) -0.0768(16) 0.100(10) Uani 0.478(9) 1 d PDU A 2
H73D H -0.0244 0.3875 -0.0527 0.150 Uiso 0.478(9) 1 calc PR A 2
H73E H 0.0210 0.3346 -0.0793 0.150 Uiso 0.478(9) 1 calc PR A 2
H73F H 0.0069 0.3923 -0.1174 0.150 Uiso 0.478(9) 1 calc PR A 2
N3S' N -0.007(3) 0.3261(16) 0.093(2) 0.079(4) Uani 0.478(9) 1 d PDU . 2
C5S' C -0.048(3) 0.2962(14) 0.0641(19) 0.089(5) Uani 0.478(9) 1 d PDU . 2
C6S' C -0.079(2) 0.2366(12) 0.0445(18) 0.094(7) Uani 0.478(9) 1 d PDU . 2
H6SE H -0.1085 0.2183 0.0724 0.113 Uiso 0.478(9) 1 d PR A 2
H6SF H -0.0397 0.2108 0.0310 0.113 Uiso 0.478(9) 1 d PR A 2
H6SD H -0.1161 0.2500 0.0104 0.141 Uiso 0.956(19) 2 d SPR A 2
O33 O 0.2475(7) 0.4721(5) 0.2312(5) 0.0606(17) Uani 1 1 d U . .
H3D H 0.2284 0.4367 0.2086 0.073 Uiso 1 1 calc R B 1
O1W O 0.158(2) 0.5126(16) 0.1154(14) 0.100(7) Uani 0.505(4) 1 d PU . 1
H1WA H 0.1465 0.4773 0.1126 0.121 Uiso 0.505(4) 1 d PR . 1
H1WB H 0.1518 0.5337 0.0844 0.121 Uiso 0.505(4) 1 d PR . 1
O1W' O 0.113(2) 0.5144(16) 0.1434(15) 0.102(8) Uani 0.495(4) 1 d PU . 2
H1WC H 0.0884 0.4852 0.1545 0.122 Uiso 0.495(4) 1 d PR . 2
H1WD H 0.1000 0.5286 0.1088 0.122 Uiso 0.495(4) 1 d PR . 2
C1 C 0.4518(10) 0.3947(9) 0.4199(8) 0.064(3) Uani 1 1 d U . .
C2 C 0.5297(12) 0.4250(12) 0.4081(9) 0.095(6) Uani 1 1 d U . .
H2A H 0.5687 0.4246 0.4448 0.142 Uiso 1 1 calc R . .
H2B H 0.5170 0.4645 0.3961 0.142 Uiso 1 1 calc R . .
H2C H 0.5535 0.4053 0.3758 0.142 Uiso 1 1 calc R . .
C3 C 0.4694(12) 0.3343(9) 0.4385(9) 0.077(5) Uani 1 1 d U . .
H3A H 0.5094 0.3337 0.4747 0.115 Uiso 1 1 calc R . .
H3B H 0.4916 0.3138 0.4059 0.115 Uiso 1 1 calc R . .
H3C H 0.4189 0.3158 0.4471 0.115 Uiso 1 1 calc R . .
C4 C 0.4146(12) 0.4263(9) 0.4706(8) 0.074(5) Uani 1 1 d U . .
H4A H 0.4541 0.4267 0.5071 0.111 Uiso 1 1 calc R . .
H4B H 0.3648 0.4067 0.4789 0.111 Uiso 1 1 calc R . .
H4C H 0.4014 0.4656 0.4580 0.111 Uiso 1 1 calc R . .
C5 C -0.0193(9) 0.3940(8) 0.2763(8) 0.059(3) Uani 1 1 d U . .
C6 C -0.0413(11) 0.4486(9) 0.2394(10) 0.076(5) Uani 1 1 d U . .
H6A H -0.0990 0.4579 0.2408 0.114 Uiso 1 1 calc R . .
H6B H -0.0319 0.4423 0.1975 0.114 Uiso 1 1 calc R . .
H6C H -0.0072 0.4802 0.2564 0.114 Uiso 1 1 calc R . .
C7 C -0.0719(10) 0.3441(9) 0.2501(10) 0.078(5) Uani 1 1 d U . .
H7A H -0.1297 0.3533 0.2511 0.117 Uiso 1 1 calc R . .
H7B H -0.0578 0.3097 0.2741 0.117 Uiso 1 1 calc R . .
H7C H -0.0620 0.3375 0.2084 0.117 Uiso 1 1 calc R . .
C8 C -0.0344(11) 0.4042(9) 0.3428(9) 0.072(5) Uani 1 1 d U . .
H8A H -0.0920 0.4138 0.3440 0.108 Uiso 1 1 calc R . .
H8B H 0.0001 0.4357 0.3598 0.108 Uiso 1 1 calc R . .
H8C H -0.0208 0.3694 0.3663 0.108 Uiso 1 1 calc R . .
C9 C 0.3847(15) 0.3963(12) 0.0602(9) 0.094(5) Uani 1 1 d U . .
C10 C 0.4790(14) 0.4083(12) 0.0706(10) 0.105(6) Uani 1 1 d U . .
H10A H 0.4977 0.4197 0.0324 0.157 Uiso 1 1 calc R . .
H10B H 0.5079 0.3737 0.0858 0.157 Uiso 1 1 calc R . .
H10C H 0.4902 0.4392 0.1001 0.157 Uiso 1 1 calc R . .
C11 C 0.3651(16) 0.3484(12) 0.0153(10) 0.110(7) Uani 1 1 d U . .
H11A H 0.3837 0.3588 -0.0232 0.164 Uiso 1 1 calc R . .
H11B H 0.3060 0.3418 0.0094 0.164 Uiso 1 1 calc R . .
H11C H 0.3930 0.3134 0.0307 0.164 Uiso 1 1 calc R . .
C12 C 0.3402(16) 0.4511(12) 0.0368(10) 0.108(6) Uani 1 1 d U . .
H12A H 0.3592 0.4626 -0.0012 0.163 Uiso 1 1 calc R . .
H12B H 0.3519 0.4817 0.0666 0.163 Uiso 1 1 calc R . .
H12C H 0.2812 0.4441 0.0303 0.163 Uiso 1 1 calc R . .
C23 C 0.5726(14) 0.4621(13) 0.2435(14) 0.109(4) Uani 1 1 d U . .
C24 C 0.6565(14) 0.4875(14) 0.2423(16) 0.120(5) Uani 1 1 d U . .
C25 C 0.7184(15) 0.4464(15) 0.2812(15) 0.138(8) Uani 1 1 d U . .
H25A H 0.7140 0.4079 0.2642 0.207 Uiso 1 1 calc R . .
H25B H 0.7054 0.4455 0.3227 0.207 Uiso 1 1 calc R . .
H25C H 0.7743 0.4606 0.2808 0.207 Uiso 1 1 calc R . .
C26 C 0.672(2) 0.4786(18) 0.1798(16) 0.161(8) Uani 1 1 d U . .
H26A H 0.6364 0.5033 0.1530 0.241 Uiso 1 1 calc R . .
H26B H 0.6622 0.4386 0.1686 0.241 Uiso 1 1 calc R . .
H26C H 0.7295 0.4881 0.1762 0.241 Uiso 1 1 calc R . .
C27 C 0.6604(15) 0.5461(13) 0.2685(15) 0.129(7) Uani 1 1 d U . .
H27A H 0.6229 0.5712 0.2434 0.193 Uiso 1 1 calc R . .
H27B H 0.7162 0.5608 0.2702 0.193 Uiso 1 1 calc R . .
H27C H 0.6446 0.5447 0.3093 0.193 Uiso 1 1 calc R . .
C28 C 0.1906(14) 0.4599(11) 0.4589(9) 0.081(3) Uani 1 1 d U . .
C29 C 0.1757(17) 0.4883(11) 0.5172(10) 0.099(4) Uani 1 1 d U . .
C30 C 0.135(2) 0.4529(14) 0.5601(14) 0.148(8) Uani 1 1 d U . .
H30A H 0.0771 0.4492 0.5456 0.223 Uiso 1 1 calc R . .
H30B H 0.1419 0.4713 0.5998 0.223 Uiso 1 1 calc R . .
H30C H 0.1606 0.4150 0.5633 0.223 Uiso 1 1 calc R . .
C31 C 0.260(2) 0.4959(16) 0.5507(13) 0.147(8) Uani 1 1 d U . .
H31A H 0.2556 0.5117 0.5908 0.221 Uiso 1 1 calc R . .
H31B H 0.2914 0.5221 0.5284 0.221 Uiso 1 1 calc R . .
H31C H 0.2877 0.4588 0.5549 0.221 Uiso 1 1 calc R . .
C32 C 0.156(2) 0.5471(13) 0.5159(13) 0.141(8) Uani 1 1 d U . .
H32A H 0.1033 0.5530 0.4911 0.211 Uiso 1 1 calc R . .
H32B H 0.1985 0.5686 0.4987 0.211 Uiso 1 1 calc R . .
H32C H 0.1523 0.5605 0.5570 0.211 Uiso 1 1 calc R . .
C33 C 0.2722(16) 0.2500 0.5016(11) 0.068(4) Uani 1 2 d SU . .
C34 C 0.3101(18) 0.2500 0.5701(11) 0.081(5) Uani 1 2 d SU . .
C35 C 0.3949(19) 0.2500 0.5740(13) 0.101(8) Uani 1 2 d SU . .
H35A H 0.4183 0.2500 0.6164 0.151 Uiso 1 2 calc SR . .
H35B H 0.4131 0.2842 0.5541 0.151 Uiso 0.50 1 calc PR . .
H35C H 0.4131 0.2158 0.5541 0.151 Uiso 0.50 1 calc PR . .
C36 C 0.283(2) 0.2999(15) 0.6001(12) 0.146(9) Uani 1 1 d U . .
H36A H 0.3068 0.2996 0.6425 0.218 Uiso 1 1 calc R . .
H36B H 0.2232 0.2994 0.5978 0.218 Uiso 1 1 calc R . .
H36C H 0.3003 0.3344 0.5805 0.218 Uiso 1 1 calc R . .
C37 C 0.0538(16) 0.2500 0.4487(13) 0.076(4) Uani 1 2 d SU . .
C38 C -0.0071(16) 0.2500 0.4894(13) 0.076(4) Uani 1 2 d SU . .
C39 C -0.0654(14) 0.3032(11) 0.4788(12) 0.103(7) Uani 1 1 d U . .
H39A H -0.0935 0.3023 0.4376 0.154 Uiso 1 1 calc R . .
H39B H -0.0332 0.3384 0.4849 0.154 Uiso 1 1 calc R . .
H39C H -0.1058 0.3021 0.5074 0.154 Uiso 1 1 calc R . .
C40 C 0.0381(19) 0.2500 0.5517(13) 0.089(7) Uani 1 2 d SU . .
H40A H 0.0729 0.2160 0.5572 0.133 Uiso 0.50 1 calc PR . .
H40B H -0.0012 0.2496 0.5812 0.133 Uiso 1 2 calc SR . .
H40C H 0.0720 0.2844 0.5574 0.133 Uiso 0.50 1 calc PR . .
C41 C 0.594(2) 0.2500 0.1621(16) 0.095(4) Uani 1 2 d SU . .
C42 C 0.661(2) 0.2500 0.1260(18) 0.108(6) Uani 1 2 d SU . .
C43 C 0.640(3) 0.2500 0.0659(18) 0.128(9) Uani 1 2 d SU . .
H43A H 0.5997 0.2202 0.0547 0.192 Uiso 0.50 1 calc PR . .
H43B H 0.6892 0.2425 0.0462 0.192 Uiso 0.50 1 calc PR . .
H43C H 0.6176 0.2873 0.0530 0.192 Uiso 0.50 1 calc PR . .
C44 C 0.721(2) 0.2953(3) 0.1434(18) 0.179(10) Uani 1 1 d U . .
H44A H 0.7358 0.2950 0.1872 0.268 Uiso 1 1 calc R . .
H44B H 0.6979 0.3325 0.1308 0.268 Uiso 1 1 calc R . .
H44C H 0.7702 0.2884 0.1237 0.268 Uiso 1 1 calc RD . .
C45 C 0.6058(18) 0.2500 0.3212(17) 0.110(5) Uani 1 2 d SU . .
C46 C 0.6877(18) 0.2500 0.3657(18) 0.122(6) Uani 1 2 d SU . .
C47 C 0.693(2) 0.3033(3) 0.4043(16) 0.189(10) Uani 1 1 d DU . .
H47A H 0.7448 0.3029 0.4314 0.283 Uiso 1 1 calc R . .
H47B H 0.6473 0.3042 0.4282 0.283 Uiso 1 1 calc R . .
H47C H 0.6914 0.3371 0.3784 0.283 Uiso 1 1 calc R . .
C48 C 0.7536(17) 0.2500 0.3273(18) 0.126(9) Uani 1 2 d SU . .
H48A H 0.8065 0.2500 0.3526 0.190 Uiso 1 2 calc SR . .
H48B H 0.7492 0.2842 0.3018 0.190 Uiso 0.50 1 calc PR . .
H48C H 0.7492 0.2158 0.3018 0.190 Uiso 0.50 1 calc PR . .
N1S N 0.182(4) 0.7500 0.186(3) 0.32(3) Uiso 1 2 d SDU . .
C1S C 0.171(4) 0.7500 0.136(3) 0.29(3) Uiso 1 2 d SDU . .
C2S C 0.183(3) 0.7500 0.071(3) 0.27(3) Uiso 1 2 d SDU . .
H2SA H 0.1714 0.7882 0.0537 0.411 Uiso 0.50 1 calc PR . .
H2SB H 0.1459 0.7222 0.0489 0.411 Uiso 0.50 1 calc PR . .
H2SC H 0.2396 0.7396 0.0663 0.411 Uiso 0.50 1 calc PRD . .
N2S N 0.171(7) 0.2500 -0.201(4) 0.26(4) Uiso 0.50 2 d SPDU . .
C3S C 0.231(7) 0.2758(6) -0.180(4) 0.26(4) Uiso 0.25 1 d PDU . .
C4S C 0.316(7) 0.2500 -0.156(4) 0.26(5) Uiso 0.50 2 d SPDU . .
H4SA H 0.3472 0.2729 -0.1259 0.390 Uiso 0.25 1 d PRD . .
H4SB H 0.3039 0.2138 -0.1390 0.390 Uiso 0.25 1 d PRD . .
H4SC H 0.3463 0.2441 -0.1891 0.390 Uiso 0.25 1 d PRD . .
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'
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'
N N 0.0061 0.0033 '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
O15 Tb1 O26 92.8(11) . .
O15 Tb1 O3' 69.4(10) . .
O26 Tb1 O3' 162.2(9) . .
O15 Tb1 O25 77.9(8) . .
O26 Tb1 O25 82.4(7) . .
O3' Tb1 O25 92.3(6) . .
O15 Tb1 O3 88.8(10) . .
O26 Tb1 O3 167.5(9) . .
O3' Tb1 O3 22.2(7) . .
O25 Tb1 O3 85.8(6) . .
O15 Tb1 O14 151.8(8) . .
O26 Tb1 O14 103.0(8) . .
O3' Tb1 O14 92.9(7) . .
O25 Tb1 O14 81.2(5) . .
O3 Tb1 O14 70.9(7) . .
O15 Tb1 O15' 23.4(9) . .
O26 Tb1 O15' 70.7(12) . .
O3' Tb1 O15' 91.8(11) . .
O25 Tb1 O15' 82.8(9) . .
O3 Tb1 O15' 112.0(11) . .
O14 Tb1 O15' 163.5(9) . .
O15 Tb1 O4 134.0(7) . .
O26 Tb1 O4 85.7(7) . .
O3' Tb1 O4 107.3(6) . .
O25 Tb1 O4 146.5(4) . .
O3 Tb1 O4 102.1(6) . .
O14 Tb1 O4 71.2(4) . .
O15' Tb1 O4 122.1(9) . .
O15 Tb1 O6 77.8(7) . .
O26 Tb1 O6 108.4(7) . .
O3' Tb1 O6 70.0(6) . .
O25 Tb1 O6 153.8(4) . .
O3 Tb1 O6 84.0(6) . .
O14 Tb1 O6 117.7(4) . .
O15' Tb1 O6 78.8(8) . .
O4 Tb1 O6 59.5(3) . .
O15 Tb1 O26' 120.4(8) . .
O26 Tb1 O26' 31.3(8) . .
O3' Tb1 O26' 161.9(7) . .
O25 Tb1 O26' 76.2(5) . .
O3 Tb1 O26' 140.5(7) . .
O14 Tb1 O26' 71.7(4) . .
O15' Tb1 O26' 100.4(10) . .
O4 Tb1 O26' 77.4(5) . .
O6 Tb1 O26' 125.3(5) . .
O15 Tb1 P1 105.7(7) . .
O26 Tb1 P1 96.3(6) . .
O3' Tb1 P1 89.9(6) . .
O25 Tb1 P1 176.3(4) . .
O3 Tb1 P1 95.2(5) . .
O14 Tb1 P1 95.7(3) . .
O15' Tb1 P1 100.1(8) . .
O4 Tb1 P1 29.7(3) . .
O6 Tb1 P1 29.9(2) . .
O26' Tb1 P1 100.9(4) . .
O15 Tb1 Co3 160.0(7) . .
O26 Tb1 Co3 101.8(7) . .
O3' Tb1 Co3 95.7(6) . .
O25 Tb1 Co3 117.2(3) . .
O3 Tb1 Co3 79.9(6) . .
O14 Tb1 Co3 36.4(3) . .
O15' Tb1 Co3 158.1(9) . .
O4 Tb1 Co3 36.0(2) . .
O6 Tb1 Co3 84.6(2) . .
O26' Tb1 Co3 77.7(4) . .
P1 Tb1 Co3 59.55(8) . .
O7 Tb2 O5 94.5(4) . .
O7 Tb2 O31' 84.3(9) . .
O5 Tb2 O31' 142.4(6) . .
O7 Tb2 O31 142.5(9) . .
O5 Tb2 O31 81.3(10) . .
O31' Tb2 O31 77.4(14) . .
O7 Tb2 O11 144.0(4) . .
O5 Tb2 O11 88.9(4) . .
O31' Tb2 O11 113.7(8) . .
O31 Tb2 O11 73.5(9) . .
O7 Tb2 O13 88.6(4) . .
O5 Tb2 O13 143.7(4) . .
O31' Tb2 O13 73.9(7) . .
O31 Tb2 O13 116.5(10) . .
O11 Tb2 O13 68.7(4) . .
O7 Tb2 O12 75.4(4) . .
O5 Tb2 O12 74.9(3) . .
O31' Tb2 O12 139.4(8) . .
O31 Tb2 O12 137.2(10) . .
O11 Tb2 O12 70.9(4) . .
O13 Tb2 O12 70.9(4) . .
O7 Tb2 O30' 71.4(8) . .
O5 Tb2 O30' 91.0(5) . .
O31' Tb2 O30' 53.0(7) . .
O31 Tb2 O30' 71.4(11) . .
O11 Tb2 O30' 144.5(8) . .
O13 Tb2 O30' 124.0(6) . .
O12 Tb2 O30' 142.7(7) . .
O7 Tb2 O30 89.8(7) . .
O5 Tb2 O30 71.9(7) . .
O31' Tb2 O30 70.5(9) . .
O31 Tb2 O30 53.3(11) . .
O11 Tb2 O30 125.0(7) . .
O13 Tb2 O30 144.4(7) . .
O12 Tb2 O30 142.3(6) . .
O30' Tb2 O30 25.3(7) . .
O7 Tb2 N3S' 141.3(11) . .
O5 Tb2 N3S' 86.8(12) . .
O31' Tb2 N3S' 72.1(17) . .
O31 Tb2 N3S' 6(2) . .
O11 Tb2 N3S' 74.7(11) . .
O13 Tb2 N3S' 112.6(10) . .
O12 Tb2 N3S' 141.0(13) . .
O30' Tb2 N3S' 69.9(13) . .
O30 Tb2 N3S' 53.9(11) . .
O7 Tb2 N3S 80.3(8) . .
O5 Tb2 N3S 137.7(7) . .
O31' Tb2 N3S 6.1(9) . .
O31 Tb2 N3S 78.4(12) . .
O11 Tb2 N3S 119.6(7) . .
O13 Tb2 N3S 78.5(7) . .
O12 Tb2 N3S 141.0(7) . .
O30' Tb2 N3S 47.4(7) . .
O30 Tb2 N3S 66.1(9) . .
N3S' Tb2 N3S 73.3(15) . .
O7 Tb2 C69' 74.9(8) . .
O5 Tb2 C69' 117.3(5) . .
O31' Tb2 C69' 26.4(4) . .
O31 Tb2 C69' 74.1(12) . .
O11 Tb2 C69' 134.0(7) . .
O13 Tb2 C69' 98.5(6) . .
O12 Tb2 C69' 148.7(8) . .
O30' Tb2 C69' 26.6(3) . .
O30 Tb2 C69' 47.1(8) . .
N3S' Tb2 C69' 70.3(15) . .
N3S Tb2 C69' 20.8(7) . .
O24 Tb3 O22 104.8(10) . .
O24 Tb3 O23 79.8(10) . .
O22 Tb3 O23 82.2(7) . .
O24 Tb3 O1' 145.3(11) . .
O22 Tb3 O1' 102.0(8) . .
O23 Tb3 O1' 82.6(7) . .
O24 Tb3 O1 174.0(10) . .
O22 Tb3 O1 76.9(7) . .
O23 Tb3 O1 94.9(7) . .
O1' Tb3 O1 29.8(7) . .
O24 Tb3 O24' 26.7(9) . .
O22 Tb3 O24' 78.7(9) . .
O23 Tb3 O24' 81.3(8) . .
O1' Tb3 O24' 163.6(9) . .
O1 Tb3 O24' 155.6(10) . .
O24 Tb3 O10 81.3(9) . .
O22 Tb3 O10 161.7(7) . .
O23 Tb3 O10 81.9(6) . .
O1' Tb3 O10 66.8(7) . .
O1 Tb3 O10 95.3(6) . .
O24' Tb3 O10 107.9(9) . .
O24 Tb3 O8 77.3(9) . .
O22 Tb3 O8 125.6(7) . .
O23 Tb3 O8 147.7(6) . .
O1' Tb3 O8 104.0(6) . .
O1 Tb3 O8 106.4(6) . .
O24' Tb3 O8 88.2(8) . .
O10 Tb3 O8 72.3(5) . .
O24 Tb3 O9 120.4(9) . .
O22 Tb3 O9 75.9(6) . .
O23 Tb3 O9 153.2(6) . .
O1' Tb3 O9 87.1(6) . .
O1 Tb3 O9 65.5(6) . .
O24' Tb3 O9 108.8(8) . .
O10 Tb3 O9 116.4(4) . .
O8 Tb3 O9 59.0(4) . .
O24 Tb3 P3 98.3(9) . .
O22 Tb3 P3 100.5(6) . .
O23 Tb3 P3 177.1(5) . .
O1' Tb3 P3 97.9(6) . .
O1 Tb3 P3 86.8(5) . .
O24' Tb3 P3 98.1(7) . .
O10 Tb3 P3 95.6(4) . .
O8 Tb3 P3 29.4(3) . .
O9 Tb3 P3 29.6(3) . .
O24 Tb3 Co1 82.8(9) . .
O22 Tb3 Co1 160.0(5) . .
O23 Tb3 Co1 117.6(5) . .
O1' Tb3 Co1 79.3(6) . .
O1 Tb3 Co1 97.4(5) . .
O24' Tb3 Co1 105.7(8) . .
O10 Tb3 Co1 36.2(4) . .
O8 Tb3 Co1 37.0(3) . .
O9 Tb3 Co1 84.3(3) . .
P3 Tb3 Co1 59.75(10) . .
O24 Tb3 Tb3 50.3(9) . 4_565
O22 Tb3 Tb3 142.9(5) . 4_565
O23 Tb3 Tb3 67.7(5) . 4_565
O1' Tb3 Tb3 95.3(6) . 4_565
O1 Tb3 Tb3 125.1(6) . 4_565
O24' Tb3 Tb3 75.8(8) . 4_565
O10 Tb3 Tb3 33.4(3) . 4_565
O8 Tb3 Tb3 80.2(3) . 4_565
O9 Tb3 Tb3 138.2(3) . 4_565
P3 Tb3 Tb3 109.42(10) . 4_565
Co1 Tb3 Tb3 55.52(3) . 4_565
O12 Co1 O12 80.3(5) 4_565 .
O12 Co1 O13 83.5(4) 4_565 .
O12 Co1 O13 83.5(4) . .
O12 Co1 O10 97.9(4) 4_565 .
O12 Co1 O10 97.9(4) . .
O13 Co1 O10 178.1(6) . .
O12 Co1 O8 173.0(4) 4_565 .
O12 Co1 O8 92.7(4) . .
O13 Co1 O8 95.5(4) . .
O10 Co1 O8 83.2(4) . .
O12 Co1 O8 92.7(4) 4_565 4_565
O12 Co1 O8 173.0(4) . 4_565
O13 Co1 O8 95.5(4) . 4_565
O10 Co1 O8 83.2(4) . 4_565
O8 Co1 O8 94.3(7) . 4_565
O12 Co1 Tb2 43.3(3) 4_565 4_565
O12 Co1 Tb2 89.7(3) . 4_565
O13 Co1 Tb2 42.4(2) . 4_565
O10 Co1 Tb2 138.6(2) . 4_565
O8 Co1 Tb2 137.2(3) . 4_565
O8 Co1 Tb2 85.0(4) 4_565 4_565
O12 Co1 Tb2 89.7(3) 4_565 .
O12 Co1 Tb2 43.3(3) . .
O13 Co1 Tb2 42.4(2) . .
O10 Co1 Tb2 138.6(2) . .
O8 Co1 Tb2 85.0(4) . .
O8 Co1 Tb2 137.2(3) 4_565 .
Tb2 Co1 Tb2 68.12(6) 4_565 .
O12 Co1 Tb3 89.8(3) 4_565 4_565
O12 Co1 Tb3 136.6(3) . 4_565
O13 Co1 Tb3 137.5(2) . 4_565
O10 Co1 Tb3 41.5(2) . 4_565
O8 Co1 Tb3 95.5(4) . 4_565
O8 Co1 Tb3 42.8(3) 4_565 4_565
Tb2 Co1 Tb3 111.46(2) 4_565 4_565
Tb2 Co1 Tb3 179.48(7) . 4_565
O12 Co1 Tb3 136.6(3) 4_565 .
O12 Co1 Tb3 89.8(3) . .
O13 Co1 Tb3 137.5(2) . .
O10 Co1 Tb3 41.5(2) . .
O8 Co1 Tb3 42.8(3) . .
O8 Co1 Tb3 95.5(4) 4_565 .
Tb2 Co1 Tb3 179.48(7) 4_565 .
Tb2 Co1 Tb3 111.46(2) . .
Tb3 Co1 Tb3 68.95(6) 4_565 .
O18' Co2 O19 73.9(14) . .
O18' Co2 O33 131.1(10) . .
O19 Co2 O33 135.9(10) . .
O18' Co2 O19' 101.1(14) . .
O19 Co2 O19' 28.3(12) . .
O33 Co2 O19' 118.8(11) . .
O18' Co2 O1W' 101.1(15) . .
O19 Co2 O1W' 119.1(13) . .
O33 Co2 O1W' 93.7(10) . .
O19' Co2 O1W' 106.6(14) . .
O18' Co2 O18 28.2(11) . .
O19 Co2 O18 96.8(14) . .
O33 Co2 O18 120.7(9) . .
O19' Co2 O18 120.1(14) . .
O1W' Co2 O18 75.7(15) . .
O18' Co2 O1W 121.0(14) . .
O19 Co2 O1W 102.1(15) . .
O33 Co2 O1W 93.2(10) . .
O19' Co2 O1W 81.8(15) . .
O1W' Co2 O1W 28.8(11) . .
O18 Co2 O1W 100.7(14) . .
O18' Co2 O28 72.9(12) . .
O19 Co2 O28 88.5(12) . .
O33 Co2 O28 71.1(7) . .
O19' Co2 O28 103.7(12) . .
O1W' Co2 O28 149.7(11) . .
O18 Co2 O28 89.4(12) . .
O1W Co2 O28 164.3(11) . .
O18' Co2 C18 98.9(14) . .
O19 Co2 C18 28.2(13) . .
O33 Co2 C18 108.8(10) . .
O19' Co2 C18 20.5(12) . .
O1W' Co2 C18 126.7(13) . .
O18 Co2 C18 124.3(13) . .
O1W Co2 C18 100.3(14) . .
O28 Co2 C18 83.5(11) . .
O18' Co2 Tb4 125.2(10) . .
O19 Co2 Tb4 95.2(10) . .
O33 Co2 Tb4 41.3(3) . .
O19' Co2 Tb4 85.7(10) . .
O1W' Co2 Tb4 129.1(11) . .
O18 Co2 Tb4 140.0(10) . .
O1W Co2 Tb4 113.8(10) . .
O28 Co2 Tb4 52.9(7) . .
C18 Co2 Tb4 70.1(9) . .
O18' Co2 Tb4' 92.1(10) . .
O19 Co2 Tb4' 128.3(10) . .
O33 Co2 Tb4' 39.6(3) . .
O19' Co2 Tb4' 135.3(10) . .
O1W' Co2 Tb4' 112.4(9) . .
O18 Co2 Tb4' 90.7(9) . .
O1W Co2 Tb4' 126.6(10) . .
O28 Co2 Tb4' 40.3(6) . .
C18 Co2 Tb4' 115.6(9) . .
Tb4 Co2 Tb4' 52.85(7) . .
O11 Co3 O12 82.8(4) . 4_565
O11 Co3 O12 82.8(4) . .
O12 Co3 O12 79.3(5) 4_565 .
O11 Co3 O4 95.3(4) . .
O12 Co3 O4 172.4(4) 4_565 .
O12 Co3 O4 93.2(4) . .
O11 Co3 O4 95.3(4) . 4_565
O12 Co3 O4 93.2(4) 4_565 4_565
O12 Co3 O4 172.4(4) . 4_565
O4 Co3 O4 94.4(6) . 4_565
O11 Co3 O14 175.9(5) . .
O12 Co3 O14 100.3(4) 4_565 .
O12 Co3 O14 100.3(4) . .
O4 Co3 O14 81.9(4) . .
O4 Co3 O14 81.9(4) 4_565 .
O11 Co3 Tb2 42.1(2) . .
O12 Co3 Tb2 89.0(3) 4_565 .
O12 Co3 Tb2 43.1(3) . .
O4 Co3 Tb2 84.8(3) . .
O4 Co3 Tb2 136.7(3) 4_565 .
O14 Co3 Tb2 140.11(18) . .
O11 Co3 Tb2 42.1(2) . 4_565
O12 Co3 Tb2 43.1(3) 4_565 4_565
O12 Co3 Tb2 89.0(3) . 4_565
O4 Co3 Tb2 136.7(3) . 4_565
O4 Co3 Tb2 84.8(3) 4_565 4_565
O14 Co3 Tb2 140.11(18) . 4_565
Tb2 Co3 Tb2 67.84(5) . 4_565
O11 Co3 Tb1 136.8(2) . .
O12 Co3 Tb1 137.9(3) 4_565 .
O12 Co3 Tb1 90.8(3) . .
O4 Co3 Tb1 42.2(3) . .
O4 Co3 Tb1 95.6(3) 4_565 .
O14 Co3 Tb1 41.03(18) . .
Tb2 Co3 Tb1 111.24(2) . .
Tb2 Co3 Tb1 178.86(7) 4_565 .
O11 Co3 Tb1 136.8(2) . 4_565
O12 Co3 Tb1 90.8(3) 4_565 4_565
O12 Co3 Tb1 137.9(3) . 4_565
O4 Co3 Tb1 95.6(3) . 4_565
O4 Co3 Tb1 42.2(3) 4_565 4_565
O14 Co3 Tb1 41.03(18) . 4_565
Tb2 Co3 Tb1 178.86(7) . 4_565
Tb2 Co3 Tb1 111.24(2) 4_565 4_565
Tb1 Co3 Tb1 69.66(5) . 4_565
O6 Co4 O17 93.0(9) . .
O6 Co4 O16 91.3(5) . .
O17 Co4 O16 91.8(11) . .
O6 Co4 O2 103.1(7) . .
O17 Co4 O2 163.9(11) . .
O16 Co4 O2 87.8(7) . .
O6 Co4 O28 160.9(8) . .
O17 Co4 O28 88.5(11) . .
O16 Co4 O28 107.7(8) . .
O2 Co4 O28 76.3(9) . .
O6 Co4 O33 92.6(5) . .
O17 Co4 O33 103.7(10) . .
O16 Co4 O33 163.8(6) . .
O2 Co4 O33 76.0(7) . .
O28 Co4 O33 68.6(7) . .
O6 Co4 Tb4 116.5(4) . .
O17 Co4 Tb4 128.7(9) . .
O16 Co4 Tb4 125.8(4) . .
O2 Co4 Tb4 43.0(6) . .
O28 Co4 Tb4 50.3(7) . .
O33 Co4 Tb4 39.3(3) . .
O33 Tb4 O21 163.7(5) . .
O33 Tb4 O20 78.8(9) . .
O21 Tb4 O20 91.5(9) . .
O33 Tb4 O2 75.8(6) . .
O21 Tb4 O2 118.2(7) . .
O20 Tb4 O2 144.2(10) . .
O33 Tb4 O9 86.8(4) . .
O21 Tb4 O9 79.5(5) . .
O20 Tb4 O9 86.6(10) . .
O2 Tb4 O9 116.5(6) . .
O33 Tb4 O27 114.9(8) . .
O21 Tb4 O27 76.7(8) . .
O20 Tb4 O27 84.4(11) . .
O2 Tb4 O27 83.8(8) . .
O9 Tb4 O27 154.2(7) . .
O33 Tb4 O1 99.5(6) . .
O21 Tb4 O1 82.7(6) . .
O20 Tb4 O1 151.6(10) . .
O2 Tb4 O1 58.9(8) . .
O9 Tb4 O1 65.0(6) . .
O27 Tb4 O1 120.7(9) . .
O33 Tb4 O28 64.3(6) . .
O21 Tb4 O28 126.9(7) . .
O20 Tb4 O28 78.4(11) . .
O2 Tb4 O28 68.0(8) . .
O9 Tb4 O28 149.4(7) . .
O27 Tb4 O28 50.7(9) . .
O1 Tb4 O28 126.9(8) . .
O33 Tb4 C50 90.5(10) . .
O21 Tb4 C50 101.5(10) . .
O20 Tb4 C50 83.7(12) . .
O2 Tb4 C50 71.7(9) . .
O9 Tb4 C50 170.3(9) . .
O27 Tb4 C50 24.9(11) . .
O1 Tb4 C50 124.7(10) . .
O28 Tb4 C50 26.2(11) . .
O33 Tb4 P2 88.6(3) . .
O21 Tb4 P2 100.1(4) . .
O20 Tb4 P2 167.1(9) . .
O2 Tb4 P2 30.8(6) . .
O9 Tb4 P2 89.9(3) . .
O27 Tb4 P2 103.7(7) . .
O1 Tb4 P2 28.2(5) . .
O28 Tb4 P2 98.8(6) . .
C50 Tb4 P2 99.3(8) . .
O33 Tb4 Co2 37.1(3) . .
O21 Tb4 Co2 138.6(4) . .
O20 Tb4 Co2 48.3(8) . .
O2 Tb4 Co2 97.6(5) . .
O9 Tb4 Co2 103.5(3) . .
O27 Tb4 Co2 88.3(7) . .
O1 Tb4 Co2 136.6(5) . .
O28 Tb4 Co2 47.1(6) . .
C50 Tb4 Co2 69.2(10) . .
P2 Tb4 Co2 121.02(12) . .
O33 Tb4 Co4 41.8(3) . .
O21 Tb4 Co4 154.5(4) . .
O20 Tb4 Co4 105.1(9) . .
O2 Tb4 Co4 40.3(5) . .
O9 Tb4 Co4 120.0(3) . .
O27 Tb4 Co4 85.7(7) . .
O1 Tb4 Co4 90.9(5) . .
O28 Tb4 Co4 42.2(5) . .
C50 Tb4 Co4 62.2(9) . .
P2 Tb4 Co4 66.08(14) . .
Co2 Tb4 Co4 57.41(12) . .
P2 O1 Tb3 147.8(15) . .
P2 O1 Tb4 99.0(12) . .
Tb3 O1 Tb4 112.1(9) . .
P2 O2 Co4 135.4(12) . .
P2 O2 Tb4 101.4(11) . .
Co4 O2 Tb4 96.7(8) . .
P2 O3 Tb1 144.2(15) . .
C13 O17 Co4 139(3) . .
C13 O18 Co2 124(2) . .
O17 C13 O18 122(3) . .
O17 C13 C14 120(3) . .
O18 C13 C14 118(3) . .
C16 C14 C15 110.7(12) . .
C16 C14 C17 110.5(14) . .
C15 C14 C17 110.5(13) . .
C16 C14 C13 108.4(13) . .
C15 C14 C13 108.4(14) . .
C17 C14 C13 108.3(13) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C14 C16 H16A 109.5 . .
C14 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C14 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C14 C17 H17A 109.5 . .
C14 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C14 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C50 O27 Tb4 100(4) . .
C50 O28 Co4 132(2) . .
C50 O28 Co2 140(3) . .
Co4 O28 Co2 85.6(8) . .
C50 O28 Tb4 88(3) . .
Co4 O28 Tb4 87.4(8) . .
Co2 O28 Tb4 80.0(8) . .
O27 C50 O28 120(6) . .
O27 C50 C51 118(4) . .
O28 C50 C51 122(3) . .
O27 C50 Tb4 55(3) . .
O28 C50 Tb4 66(3) . .
C51 C50 Tb4 169(2) . .
C53 C51 C52 109(2) . .
C53 C51 C54 108(2) . .
C52 C51 C54 108(2) . .
C53 C51 C50 111(2) . .
C52 C51 C50 111(2) . .
C54 C51 C50 110(2) . .
C51 C52 H52A 109.5 . .
C51 C52 H52B 109.5 . .
H52A C52 H52B 109.5 . .
C51 C52 H52C 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
C51 C53 H53A 109.5 . .
C51 C53 H53B 109.5 . .
H53A C53 H53B 109.5 . .
C51 C53 H53C 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
C51 C54 H54A 109.5 . .
C51 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C51 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C18 O19 Co2 100(3) . .
C18 O20 Tb4 137(3) . .
O19 C18 O20 124(4) . .
O19 C18 C19 118(3) . .
O20 C18 C19 118(3) . .
O19 C18 Co2 52(2) . .
O20 C18 Co2 72(2) . .
C19 C18 Co2 169(2) . .
C20 C19 C18 111.2(18) . .
C20 C19 C22 107.8(19) . .
C18 C19 C22 111.0(18) . .
C20 C19 C21 108.1(19) . .
C18 C19 C21 110.7(18) . .
C22 C19 C21 107.9(19) . .
C19 C20 H20A 109.5 . .
C19 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C19 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C19 C21 H21A 109.5 . .
C19 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C19 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C19 C22 H22A 109.5 . .
C19 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C19 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
O16 Tb4' O33 161.9(5) . .
O16 Tb4' O6 82.4(4) . .
O33 Tb4' O6 87.2(4) . .
O16 Tb4' O17' 86.3(9) . .
O33 Tb4' O17' 77.8(9) . .
O6 Tb4' O17' 83.0(8) . .
O16 Tb4' O2' 119.8(6) . .
O33 Tb4' O2' 78.2(6) . .
O6 Tb4' O2' 119.6(6) . .
O17' Tb4' O2' 145.8(9) . .
O16 Tb4' O29' 70.6(7) . .
O33 Tb4' O29' 116.0(7) . .
O6 Tb4' O29' 151.3(7) . .
O17' Tb4' O29' 85.7(11) . .
O2' Tb4' O29' 83.3(9) . .
O16 Tb4' O3' 86.9(7) . .
O33 Tb4' O3' 103.2(6) . .
O6 Tb4' O3' 69.2(5) . .
O17' Tb4' O3' 152.0(9) . .
O2' Tb4' O3' 58.4(7) . .
O29' Tb4' O3' 117.3(9) . .
O16 Tb4' O27' 122.1(7) . .
O33 Tb4' O27' 63.1(7) . .
O6 Tb4' O27' 147.5(7) . .
O17' Tb4' O27' 78.2(10) . .
O2' Tb4' O27' 69.3(9) . .
O29' Tb4' O27' 53.0(9) . .
O3' Tb4' O27' 127.7(8) . .
O16 Tb4' C50' 96.3(10) . .
O33 Tb4' C50' 89.8(9) . .
O6 Tb4' C50' 164.8(9) . .
O17' Tb4' C50' 81.8(12) . .
O2' Tb4' C50' 74.2(10) . .
O29' Tb4' C50' 26.3(11) . .
O3' Tb4' C50' 126.0(10) . .
O27' Tb4' C50' 26.7(11) . .
O16 Tb4' P2 104.4(4) . .
O33 Tb4' P2 91.2(3) . .
O6 Tb4' P2 95.4(3) . .
O17' Tb4' P2 168.9(9) . .
O2' Tb4' P2 28.6(6) . .
O29' Tb4' P2 100.4(7) . .
O3' Tb4' P2 29.8(5) . .
O27' Tb4' P2 98.0(7) . .
C50' Tb4' P2 99.6(9) . .
O16 Tb4' Co2 133.6(4) . .
O33 Tb4' Co2 34.8(3) . .
O6 Tb4' Co2 100.8(3) . .
O17' Tb4' Co2 49.0(8) . .
O2' Tb4' Co2 99.0(5) . .
O29' Tb4' Co2 91.4(7) . .
O3' Tb4' Co2 138.0(5) . .
O27' Tb4' Co2 47.2(6) . .
C50' Tb4' Co2 69.1(9) . .
P2 Tb4' Co2 121.11(12) . .
O16 Tb4' Co4' 154.6(4) . .
O33 Tb4' Co4' 42.0(3) . .
O6 Tb4' Co4' 120.0(3) . .
O17' Tb4' Co4' 106.8(8) . .
O2' Tb4' Co4' 40.8(5) . .
O29' Tb4' Co4' 88.5(7) . .
O3' Tb4' Co4' 90.4(5) . .
O27' Tb4' Co4' 44.2(6) . .
C50' Tb4' Co4' 65.2(9) . .
P2 Tb4' Co4' 64.46(18) . .
Co2 Tb4' Co4' 58.36(17) . .
O9 Co4' O20' 93.0(11) . .
O9 Co4' O21 94.5(7) . .
O20' Co4' O21 87.8(11) . .
O9 Co4' O2' 106.0(8) . .
O20' Co4' O2' 161.0(13) . .
O21 Co4' O2' 90.1(8) . .
O9 Co4' O33 95.6(6) . .
O20' Co4' O33 99.2(11) . .
O21 Co4' O33 167.4(6) . .
O2' Co4' O33 79.8(7) . .
O9 Co4' O27' 161.3(9) . .
O20' Co4' O27' 86.1(12) . .
O21 Co4' O27' 104.2(9) . .
O2' Co4' O27' 76.1(9) . .
O33 Co4' O27' 66.2(8) . .
O9 Co4' Tb4' 118.7(5) . .
O20' Co4' Tb4' 126.2(11) . .
O21 Co4' Tb4' 127.3(5) . .
O2' Co4' Tb4' 44.1(6) . .
O33 Co4' Tb4' 40.5(3) . .
O27' Co4' Tb4' 49.9(6) . .
P2 O1' Tb3 136.3(14) . .
P2 O2' Co4' 136.2(14) . .
P2 O2' Tb4' 98.4(11) . .
Co4' O2' Tb4' 95.2(9) . .
P2 O3' Tb1 158.3(16) . .
P2 O3' Tb4' 92.9(11) . .
Tb1 O3' Tb4' 107.4(9) . .
C13' O17' Tb4' 142(3) . .
C13' O18' Co2 103(2) . .
O17' C13' O18' 124(4) . .
O17' C13' C14' 123(3) . .
O18' C13' C14' 113(3) . .
C17' C14' C15' 109.3(18) . .
C17' C14' C16' 109.6(18) . .
C15' C14' C16' 109.3(18) . .
C17' C14' C13' 109.7(18) . .
C15' C14' C13' 109.5(18) . .
C16' C14' C13' 109.5(18) . .
C14' C15' H15D 109.5 . .
C14' C15' H15E 109.5 . .
H15D C15' H15E 109.5 . .
C14' C15' H15F 109.5 . .
H15D C15' H15F 109.5 . .
H15E C15' H15F 109.5 . .
C14' C16' H16D 109.5 . .
C14' C16' H16E 109.5 . .
H16D C16' H16E 109.5 . .
C14' C16' H16F 109.5 . .
H16D C16' H16F 109.5 . .
H16E C16' H16F 109.5 . .
C14' C17' H17D 109.5 . .
C14' C17' H17E 109.5 . .
H17D C17' H17E 109.5 . .
C14' C17' H17F 109.5 . .
H17D C17' H17F 109.5 . .
H17E C17' H17F 109.5 . .
C50' O27' Co4' 135(3) . .
C50' O27' Tb4' 88(3) . .
Co4' O27' Tb4' 85.9(8) . .
C50' O29' Tb4' 99(3) . .
O29' C50' O27' 120(5) . .
O29' C50' C51' 118(4) . .
O27' C50' C51' 121(3) . .
O29' C50' Tb4' 55(3) . .
O27' C50' Tb4' 65(3) . .
C51' C50' Tb4' 167(2) . .
C50' C51' C54' 108.2(19) . .
C50' C51' C52' 108.3(19) . .
C54' C51' C52' 110.8(18) . .
C50' C51' C53' 108.2(19) . .
C54' C51' C53' 110.9(18) . .
C52' C51' C53' 110.5(18) . .
C51' C52' H52D 109.5 . .
C51' C52' H52E 109.5 . .
H52D C52' H52E 109.5 . .
C51' C52' H52F 109.5 . .
H52D C52' H52F 109.5 . .
H52E C52' H52F 109.5 . .
C51' C53' H53D 109.5 . .
C51' C53' H53E 109.5 . .
H53D C53' H53E 109.5 . .
C51' C53' H53F 109.5 . .
H53D C53' H53F 109.5 . .
H53E C53' H53F 109.5 . .
C51' C54' H54D 109.5 . .
C51' C54' H54E 109.5 . .
H54D C54' H54E 109.5 . .
C51' C54' H54F 109.5 . .
H54D C54' H54F 109.5 . .
H54E C54' H54F 109.5 . .
C18' O19' Co2 124(3) . .
C18' O20' Co4' 142(3) . .
O20' C18' O19' 124(3) . .
O20' C18' C19' 120(3) . .
O19' C18' C19' 116(3) . .
C21' C19' C18' 107.1(17) . .
C21' C19' C20' 111.8(16) . .
C18' C19' C20' 107.1(18) . .
C21' C19' C22' 111.8(16) . .
C18' C19' C22' 107.1(17) . .
C20' C19' C22' 111.7(16) . .
C19' C20' H20D 109.5 . .
C19' C20' H20E 109.5 . .
H20D C20' H20E 109.5 . .
C19' C20' H20F 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
C19' C21' H21D 109.5 . .
C19' C21' H21E 109.5 . .
H21D C21' H21E 109.5 . .
C19' C21' H21F 109.5 . .
H21D C21' H21F 109.5 . .
H21E C21' H21F 109.5 . .
C19' C22' H22D 109.5 . .
C19' C22' H22E 109.5 . .
H22D C22' H22E 109.5 . .
C19' C22' H22F 109.5 . .
H22D C22' H22F 109.5 . .
H22E C22' H22F 109.5 . .
O5 P1 O6 113.0(6) . .
O5 P1 O4 114.5(6) . .
O6 P1 O4 103.2(6) . .
O5 P1 C5 107.4(7) . .
O6 P1 C5 110.6(7) . .
O4 P1 C5 108.1(7) . .
O5 P1 Tb1 134.3(4) . .
O6 P1 Tb1 53.3(4) . .
O4 P1 Tb1 50.1(4) . .
C5 P1 Tb1 118.3(6) . .
O2' P2 O3' 110.3(14) . .
O2' P2 O1 67.9(13) . .
O3' P2 O1 135.5(12) . .
O2' P2 O3 136.4(12) . .
O3' P2 O3 34.6(10) . .
O1 P2 O3 115.5(13) . .
O2' P2 O2 36.1(10) . .
O3' P2 O2 76.3(13) . .
O1 P2 O2 100.6(12) . .
O3 P2 O2 108.5(12) . .
O2' P2 O1' 112.1(13) . .
O3' P2 O1' 110.1(13) . .
O1 P2 O1' 45.1(11) . .
O3 P2 O1' 77.7(13) . .
O2 P2 O1' 138.4(12) . .
O2' P2 C1 108.3(11) . .
O3' P2 C1 110.3(11) . .
O1 P2 C1 112.1(10) . .
O3 P2 C1 109.4(10) . .
O2 P2 C1 110.4(10) . .
O1' P2 C1 105.5(11) . .
O2' P2 Tb4' 53.0(9) . .
O3' P2 Tb4' 57.3(10) . .
O1 P2 Tb4' 107.1(9) . .
O3 P2 Tb4' 87.7(9) . .
O2 P2 Tb4' 21.2(7) . .
O1' P2 Tb4' 131.1(8) . .
C1 P2 Tb4' 123.3(7) . .
O2' P2 Tb4 19.2(9) . .
O3' P2 Tb4 111.3(9) . .
O1 P2 Tb4 52.9(10) . .
O3 P2 Tb4 127.0(8) . .
O2 P2 Tb4 47.8(8) . .
O1' P2 Tb4 94.7(9) . .
C1 P2 Tb4 123.0(6) . .
Tb4' P2 Tb4 58.29(11) . .
O7 P3 O9 114.0(7) . .
O7 P3 O8 115.2(7) . .
O9 P3 O8 103.3(8) . .
O7 P3 C9 107.3(10) . .
O9 P3 C9 109.7(9) . .
O8 P3 C9 107.1(11) . .
O7 P3 Tb3 135.6(5) . .
O9 P3 Tb3 53.7(6) . .
O8 P3 Tb3 49.8(5) . .
C9 P3 Tb3 117.0(9) . .
P1 O4 Co3 127.7(6) . .
P1 O4 Tb1 100.2(5) . .
Co3 O4 Tb1 101.8(4) . .
P1 O5 Tb2 138.6(6) . .
P1 O6 Co4 139.7(7) . .
P1 O6 Tb4' 143.2(7) . .
Co4 O6 Tb4' 15.80(18) . .
P1 O6 Tb1 96.8(5) . .
Co4 O6 Tb1 118.9(5) . .
Tb4' O6 Tb1 106.0(4) . .
P3 O7 Tb2 138.5(8) . .
P3 O8 Co1 126.5(7) . .
P3 O8 Tb3 100.8(6) . .
Co1 O8 Tb3 100.2(5) . .
P3 O9 Co4' 142.0(9) . .
P3 O9 Tb4 142.5(8) . .
Co4' O9 Tb4 9.0(3) . .
P3 O9 Tb3 96.7(7) . .
Co4' O9 Tb3 116.5(6) . .
Tb4 O9 Tb3 110.5(5) . .
Co1 O10 Tb3 102.3(5) . 4_565
Co1 O10 Tb3 102.3(5) . .
Tb3 O10 Tb3 113.2(6) 4_565 .
Co1 O10 H10D 112.7 . .
Tb3 O10 H10D 112.7 4_565 .
Tb3 O10 H10D 112.7 . .
Co3 O11 Tb2 101.6(4) . 4_565
Co3 O11 Tb2 101.6(4) . .
Tb2 O11 Tb2 109.3(6) 4_565 .
Co3 O11 H11D 114.3 . .
Tb2 O11 H11D 114.3 4_565 .
Tb2 O11 H11D 114.3 . .
Co1 O12 Co3 100.1(4) . .
Co1 O12 Tb2 100.6(4) . .
Co3 O12 Tb2 100.4(4) . .
Co1 O12 H12D 117.5 . .
Co3 O12 H12D 117.5 . .
Tb2 O12 H12D 117.5 . .
Co1 O13 Tb2 101.1(4) . 4_565
Co1 O13 Tb2 101.1(4) . .
Tb2 O13 Tb2 109.2(6) 4_565 .
Co1 O13 H13A 114.6 . .
Tb2 O13 H13A 114.6 4_565 .
Tb2 O13 H13A 114.6 . .
Co3 O14 Tb1 102.6(4) . .
Co3 O14 Tb1 102.6(4) . 4_565
Tb1 O14 Tb1 116.2(6) . 4_565
Co3 O14 H14A 111.6 . .
Tb1 O14 H14A 111.6 . .
Tb1 O14 H14A 111.6 4_565 .
C28 O15 Tb1 148(2) . .
C28 O15' Tb1 120(2) . .
C28 O16 Co4 135.3(13) . .
C28 O16 Tb4' 132.7(14) . .
Co4 O16 Tb4' 17.53(17) . .
C23 O21 Co4' 132.3(15) . .
C23 O21 Tb4 139.4(15) . .
Co4' O21 Tb4 14.6(2) . .
C23 O22 Tb3 150.2(17) . .
C45 O23 Tb3 139(2) . .
C41 O24 O24 59(2) . 4_565
C41 O24 Tb3 158(3) . .
O24 O24 Tb3 129.7(9) 4_565 .
C41 O24' Tb3 116(2) . .
C33 O25 Tb1 138.0(14) . .
C37 O26 Tb1 128.4(18) . .
C37 O26' Tb1 129.4(7) . 4_565
C37 O26' Tb1 129.4(7) . .
Tb1 O26' Tb1 96.5(6) 4_565 .
C69 O30 Tb2 91(2) . .
C69 O31 Tb2 101(2) . .
O31 C69 O30 114(3) . .
O31 C69 C70 127(3) . .
O30 C69 C70 119(2) . .
O31 C69 Tb2 52.4(19) . .
O30 C69 Tb2 62.2(17) . .
C70 C69 Tb2 174.5(17) . .
C71 C70 C72 112.0(18) . .
C71 C70 C73 111.9(18) . .
C72 C70 C73 111.8(17) . .
C71 C70 C69 106.9(19) . .
C72 C70 C69 107.0(19) . .
C73 C70 C69 106.8(19) . .
C70 C71 H71A 109.5 . .
C70 C71 H71B 109.5 . .
H71A C71 H71B 109.5 . .
C70 C71 H71C 109.5 . .
H71A C71 H71C 109.5 . .
H71B C71 H71C 109.5 . .
C70 C72 H72A 109.5 . .
C70 C72 H72B 109.5 . .
H72A C72 H72B 109.5 . .
C70 C72 H72C 109.5 . .
H72A C72 H72C 109.5 . .
H72B C72 H72C 109.5 . .
C70 C73 H73A 109.5 . .
C70 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C70 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C5S N3S Tb2 112.1(16) . .
N3S C5S C6S 164(2) . 4_565
N3S C5S C6S 178.1(14) . .
C6S C5S C6S 14.2(18) 4_565 .
C6S C6S C5S 136.6(18) 4_565 4_565
C6S C6S C5S 29.2 4_565 .
C5S C6S C5S 107.4(18) 4_565 .
C6S C6S H6SA 71.6 4_565 .
C5S C6S H6SA 148.9 4_565 .
C5S C6S H6SA 99.8 . .
C6S C6S H6SB 100.1 4_565 .
C5S C6S H6SB 82.7 4_565 .
C5S C6S H6SB 98.9 . .
H6SA C6S H6SB 108.1 . .
C6S C6S H6SC 119.0 4_565 .
C5S C6S H6SC 48.6 4_565 .
C5S C6S H6SC 101.7 . .
H6SA C6S H6SC 111.7 . .
H6SB C6S H6SC 130.8 . .
C69' O30' Tb2 90.4(16) . .
C69' O31' Tb2 99.5(18) . .
O30' C69' O31' 117(3) . .
O30' C69' C70' 121.4(15) . .
O31' C69' C70' 121.1(15) . .
O30' C69' Tb2 63.0(15) . .
O31' C69' Tb2 54.1(14) . .
C70' C69' Tb2 174.5(13) . .
C69' C70' C72' 112.0(12) . .
C69' C70' C73' 111.2(11) . .
C72' C70' C73' 108.2(11) . .
C69' C70' C71' 110.9(11) . .
C72' C70' C71' 107.5(12) . .
C73' C70' C71' 107.0(13) . .
C70' C71' H71D 109.5 . .
C70' C71' H71E 109.5 . .
H71D C71' H71E 109.5 . .
C70' C71' H71F 109.5 . .
H71D C71' H71F 109.5 . .
H71E C71' H71F 109.5 . .
C70' C72' H72D 109.5 . .
C70' C72' H72E 109.5 . .
H72D C72' H72E 109.5 . .
C70' C72' H72F 109.5 . .
H72D C72' H72F 109.5 . .
H72E C72' H72F 109.5 . .
C70' C73' H73D 109.5 . .
C70' C73' H73E 109.5 . .
H73D C73' H73E 109.5 . .
C70' C73' H73F 109.5 . .
H73D C73' H73F 109.5 . .
H73E C73' H73F 109.5 . .
C5S' N3S' Tb2 137(4) . .
C6S' C5S' N3S' 168(4) 4_565 .
C6S' C5S' C6S' 15(2) 4_565 .
N3S' C5S' C6S' 153(3) . .
C6S' C6S' C5S' 140(3) 4_565 4_565
C6S' C6S' C5S' 24.4(16) 4_565 .
C5S' C6S' C5S' 116(4) 4_565 .
C6S' C6S' H6SE 117.0 4_565 .
C5S' C6S' H6SE 69.0 4_565 .
C5S' C6S' H6SE 114.0 . .
C6S' C6S' H6SF 129.0 4_565 .
C5S' C6S' H6SF 47.4 4_565 .
C5S' C6S' H6SF 116.6 . .
H6SE C6S' H6SF 110.4 . .
C6S' C6S' H6SD 71.1 4_565 .
C5S' C6S' H6SD 147.0 4_565 .
C5S' C6S' H6SD 95.0 . .
H6SE C6S' H6SD 109.7 . .
H6SF C6S' H6SD 110.0 . .
Co2 O33 Tb4 101.5(5) . .
Co2 O33 Tb4' 105.6(5) . .
Tb4 O33 Tb4' 83.6(4) . .
Co2 O33 Co4 96.0(5) . .
Tb4 O33 Co4 98.9(5) . .
Tb4' O33 Co4 16.67(15) . .
Co2 O33 Co4' 100.4(5) . .
Tb4 O33 Co4' 14.20(18) . .
Tb4' O33 Co4' 97.5(5) . .
Co4 O33 Co4' 113.0(5) . .
Co2 O33 H3D 118.7 . .
Tb4 O33 H3D 118.7 . .
Tb4' O33 H3D 122.0 . .
Co4 O33 H3D 118.7 . .
Co4' O33 H3D 108.4 . .
Co2 O1W H1WA 120.9 . .
Co2 O1W H1WB 118.9 . .
H1WA O1W H1WB 120.1 . .
Co2 O1W H1WD 105.1 . .
H1WA O1W H1WD 98.1 . .
H1WB O1W H1WD 69.1 . .
Co2 O1W' H1WA 102.7 . .
Co2 O1W' H1WC 120.7 . .
H1WA O1W' H1WC 82.2 . .
Co2 O1W' H1WD 119.1 . .
H1WA O1W' H1WD 81.6 . .
H1WC O1W' H1WD 120.1 . .
C3 C1 C2 110.6(18) . .
C3 C1 C4 109.3(17) . .
C2 C1 C4 108.9(17) . .
C3 C1 P2 108.8(13) . .
C2 C1 P2 110.4(13) . .
C4 C1 P2 108.9(13) . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C1 C3 H3A 109.5 . .
C1 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C1 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C1 C4 H4A 109.5 . .
C1 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C1 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C7 C5 C6 110.0(16) . .
C7 C5 C8 109.5(16) . .
C6 C5 C8 109.3(16) . .
C7 C5 P1 109.5(12) . .
C6 C5 P1 109.8(12) . .
C8 C5 P1 108.7(12) . .
C5 C6 H6A 109.5 . .
C5 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C5 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C5 C7 H7A 109.5 . .
C5 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C5 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C5 C8 H8A 109.5 . .
C5 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C5 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C11 C9 C12 110(2) . .
C11 C9 C10 111(2) . .
C12 C9 C10 109(2) . .
C11 C9 P3 109.9(15) . .
C12 C9 P3 108.4(17) . .
C10 C9 P3 108.8(15) . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C9 C11 H11A 109.5 . .
C9 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C9 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C12 H12A 109.5 . .
C9 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C9 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
O22 C23 O21 118(2) . .
O22 C23 C24 121(3) . .
O21 C23 C24 121(3) . .
C26 C24 C27 120(3) . .
C26 C24 C23 103(3) . .
C27 C24 C23 110(2) . .
C26 C24 C25 105(3) . .
C27 C24 C25 110(3) . .
C23 C24 C25 106(3) . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C24 C27 H27A 109.5 . .
C24 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C24 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
O15 C28 O16 114(2) . .
O15 C28 O15' 41.8(17) . .
O16 C28 O15' 134(2) . .
O15 C28 C29 129(3) . .
O16 C28 C29 115(2) . .
O15' C28 C29 106(2) . .
C32 C29 C30 116(2) . .
C32 C29 C31 95(2) . .
C30 C29 C31 102(3) . .
C32 C29 C28 118(2) . .
C30 C29 C28 117(2) . .
C31 C29 C28 104(2) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C29 C32 H32A 109.5 . .
C29 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
C29 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
O25 C33 O25 128(2) . 4_565
O25 C33 C34 116.2(12) . .
O25 C33 C34 116.2(12) 4_565 .
C35 C34 C36 110(2) . .
C35 C34 C36 110(2) . 4_565
C36 C34 C36 108(3) . 4_565
C35 C34 C33 110(2) . .
C36 C34 C33 110.0(17) . .
C36 C34 C33 110.0(17) 4_565 .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C34 C36 H36A 109.5 . .
C34 C36 H36B 109.5 . .
H36A C36 H36B 109.5 . .
C34 C36 H36C 109.5 . .
H36A C36 H36C 109.5 . .
H36B C36 H36C 109.5 . .
O26' C37 O26 69.2(13) . .
O26' C37 O26 69.2(13) . 4_565
O26 C37 O26 138(3) . 4_565
O26' C37 C38 179(4) . .
O26 C37 C38 110.9(13) . .
O26 C37 C38 110.9(13) 4_565 .
C37 C38 C40 106(2) . .
C37 C38 C39 111.5(17) . .
C40 C38 C39 111.4(16) . .
C37 C38 C39 111.5(17) . 4_565
C40 C38 C39 111.4(16) . 4_565
C39 C38 C39 105(3) . 4_565
C38 C39 H39A 109.5 . .
C38 C39 H39B 109.5 . .
H39A C39 H39B 109.5 . .
C38 C39 H39C 109.5 . .
H39A C39 H39C 109.5 . .
H39B C39 H39C 109.5 . .
C38 C40 H40A 109.5 . .
C38 C40 H40B 109.5 . .
H40A C40 H40B 109.5 . .
C38 C40 H40C 109.5 . .
H40A C40 H40C 109.5 . .
H40B C40 H40C 109.5 . .
O24 C41 O24 62(4) . 4_565
O24 C41 O24' 110(3) . 4_565
O24 C41 O24' 48.1(18) 4_565 4_565
O24 C41 O24' 48.1(18) . .
O24 C41 O24' 110(3) 4_565 .
O24' C41 O24' 156(3) 4_565 .
O24 C41 C42 147(2) . .
O24 C41 C42 147(2) 4_565 .
O24' C41 C42 101.7(18) 4_565 .
O24' C41 C42 101.7(18) . .
C43 C42 C41 117(4) . .
C43 C42 C44 110(2) . 4_565
C41 C42 C44 113(3) . 4_565
C43 C42 C44 110(2) . .
C41 C42 C44 113(3) . .
C44 C42 C44 92(3) 4_565 .
C42 C43 H43A 109.5 . .
C42 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
C42 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C42 C44 H44A 109.5 . .
C42 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C42 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O23 C45 O23 125(3) . 4_565
O23 C45 C46 117.3(16) . .
O23 C45 C46 117.3(16) 4_565 .
C48 C46 C47 110(2) . .
C48 C46 C47 110(2) . 4_565
C47 C46 C47 111(3) . 4_565
C48 C46 C45 106(3) . .
C47 C46 C45 110.3(18) . .
C47 C46 C45 110.3(18) 4_565 .
C46 C47 H47A 109.5 . .
C46 C47 H47B 109.5 . .
H47A C47 H47B 109.5 . .
C46 C47 H47C 109.5 . .
H47A C47 H47C 109.5 . .
H47B C47 H47C 109.5 . .
C46 C48 H48A 109.5 . .
C46 C48 H48B 109.5 . .
H48A C48 H48B 109.5 . .
C46 C48 H48C 109.5 . .
H48A C48 H48C 109.5 . .
H48B C48 H48C 109.5 . .
N1S C1S C2S 164(6) . .
C1S C2S H2SA 109.5 . .
C1S C2S H2SB 109.5 . .
H2SA C2S H2SB 109.5 . .
C1S C2S H2SC 109.5 . .
H2SA C2S H2SC 109.5 . .
H2SB C2S H2SC 109.5 . .
C3S N2S C3S 60.1(15) . 4_565
N2S C3S C3S 59.9(7) . 4_565
N2S C3S C4S 127.0(12) . .
C3S C3S C4S 67.2(5) 4_565 .
C3S C4S C3S 45.5(10) . 4_565
C3S C4S H4SA 114.3 . .
C3S C4S H4SA 147.4 4_565 .
C3S C4S H4SB 105.1 . .
C3S C4S H4SB 65.0 4_565 .
H4SA C4S H4SB 109.5 . .
C3S C4S H4SC 109.1 . .
C3S C4S H4SC 102.4 4_565 .
H4SA C4S H4SC 109.4 . .
H4SB C4S H4SC 109.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O15 2.21(2) .
Tb1 O26 2.26(2) .
Tb1 O3' 2.26(2) .
Tb1 O25 2.315(12) .
Tb1 O3 2.33(2) .
Tb1 O14 2.346(7) .
Tb1 O15' 2.36(3) .
Tb1 O4 2.393(10) .
Tb1 O6 2.479(11) .
Tb1 O26' 2.669(12) .
Tb1 P1 3.069(4) .
Tb1 Co3 3.487(2) .
Tb2 O7 2.284(12) .
Tb2 O5 2.288(10) .
Tb2 O31' 2.29(2) .
Tb2 O31 2.30(3) .
Tb2 O11 2.359(8) .
Tb2 O13 2.361(9) .
Tb2 O12 2.396(9) .
Tb2 O30' 2.49(2) .
Tb2 O30 2.52(2) .
Tb2 N3S' 2.56(4) .
Tb2 N3S 2.71(3) .
Tb2 C69' 2.79(2) .
Tb3 O24 2.21(3) .
Tb3 O22 2.215(17) .
Tb3 O23 2.310(16) .
Tb3 O1' 2.31(2) .
Tb3 O1 2.33(2) .
Tb3 O24' 2.35(3) .
Tb3 O10 2.348(8) .
Tb3 O8 2.391(12) .
Tb3 O9 2.496(14) .
Tb3 P3 3.077(6) .
Tb3 Co1 3.463(2) .
Tb3 Tb3 3.921(2) 4_565
Co1 O12 2.062(10) 4_565
Co1 O12 2.062(10) .
Co1 O13 2.082(14) .
Co1 O10 2.094(15) .
Co1 O8 2.118(12) .
Co1 O8 2.118(12) 4_565
Co1 Tb2 3.436(2) 4_565
Co1 Tb3 3.463(2) 4_565
Co2 O18' 1.92(3) .
Co2 O19 1.98(3) .
Co2 O33 1.992(12) .
Co2 O19' 2.02(3) .
Co2 O1W' 2.04(3) .
Co2 O18 2.09(3) .
Co2 O1W 2.10(3) .
Co2 O28 2.41(3) .
Co2 C18 2.49(4) .
Co2 Tb4 3.234(4) .
Co2 Tb4' 3.366(4) .
Co3 O11 2.084(13) .
Co3 O12 2.084(9) 4_565
Co3 O12 2.084(9) .
Co3 O4 2.093(10) .
Co3 O4 2.093(10) 4_565
Co3 O14 2.119(13) .
Co3 Tb2 3.448(2) 4_565
Co3 Tb1 3.487(2) 4_565
Co4 O6 2.035(12) .
Co4 O17 2.04(3) .
Co4 O16 2.110(14) .
Co4 O2 2.21(2) .
Co4 O28 2.29(2) .
Co4 O33 2.292(13) .
Co4 Tb4 3.398(7) .
Tb4 O33 2.180(12) .
Tb4 O21 2.229(12) .
Tb4 O20 2.28(3) .
Tb4 O2 2.33(2) .
Tb4 O9 2.375(13) .
Tb4 O27 2.39(3) .
Tb4 O1 2.49(2) .
Tb4 O28 2.62(3) .
Tb4 C50 2.86(7) .
Tb4 P2 3.085(5) .
O1 P2 1.47(2) .
O2 P2 1.61(2) .
O3 P2 1.51(2) .
O17 C13 1.25(4) .
O18 C13 1.28(5) .
C13 C14 1.523(12) .
C14 C16 1.518(14) .
C14 C15 1.520(10) .
C14 C17 1.520(14) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
O27 C50 1.22(5) .
O28 C50 1.27(6) .
C50 C51 1.51(8) .
C51 C53 1.48(3) .
C51 C52 1.49(3) .
C51 C54 1.49(3) .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
O19 C18 1.19(5) .
O20 C18 1.28(5) .
C18 C19 1.520(12) .
C19 C20 1.519(11) .
C19 C22 1.520(16) .
C19 C21 1.521(16) .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
Tb4' O16 2.184(12) .
Tb4' O33 2.229(12) .
Tb4' O6 2.314(10) .
Tb4' O17' 2.32(3) .
Tb4' O2' 2.38(2) .
Tb4' O29' 2.38(2) .
Tb4' O3' 2.48(2) .
Tb4' O27' 2.61(3) .
Tb4' C50' 2.87(6) .
Tb4' P2 2.946(5) .
Tb4' Co4' 3.406(8) .
Co4' O9 1.917(15) .
Co4' O20' 2.02(3) .
Co4' O21 2.092(15) .
Co4' O2' 2.23(2) .
Co4' O33 2.299(15) .
Co4' O27' 2.38(3) .
O1' P2 1.63(2) .
O2' P2 1.43(2) .
O3' P2 1.46(2) .
O17' C13' 1.17(4) .
O18' C13' 1.27(5) .
C13' C14' 1.521(12) .
C14' C17' 1.51(3) .
C14' C15' 1.51(3) .
C14' C16' 1.51(3) .
C15' H15D 0.9800 .
C15' H15E 0.9800 .
C15' H15F 0.9800 .
C16' H16D 0.9800 .
C16' H16E 0.9800 .
C16' H16F 0.9800 .
C17' H17D 0.9800 .
C17' H17E 0.9800 .
C17' H17F 0.9800 .
O27' C50' 1.29(6) .
O29' C50' 1.29(5) .
C50' C51' 1.50(8) .
C51' C54' 1.52(3) .
C51' C52' 1.52(3) .
C51' C53' 1.53(3) .
C52' H52D 0.9800 .
C52' H52E 0.9800 .
C52' H52F 0.9800 .
C53' H53D 0.9800 .
C53' H53E 0.9800 .
C53' H53F 0.9800 .
C54' H54D 0.9800 .
C54' H54E 0.9800 .
C54' H54F 0.9800 .
O19' C18' 1.28(5) .
O20' C18' 1.19(5) .
C18' C19' 1.523(12) .
C19' C21' 1.522(16) .
C19' C20' 1.523(11) .
C19' C22' 1.523(16) .
C20' H20D 0.9800 .
C20' H20E 0.9800 .
C20' H20F 0.9800 .
C21' H21D 0.9800 .
C21' H21E 0.9800 .
C21' H21F 0.9800 .
C22' H22D 0.9800 .
C22' H22E 0.9800 .
C22' H22F 0.9800 .
P1 O5 1.508(11) .
P1 O6 1.539(11) .
P1 O4 1.546(11) .
P1 C5 1.809(15) .
P2 C1 1.800(16) .
P3 O7 1.508(13) .
P3 O9 1.532(13) .
P3 O8 1.538(15) .
P3 C9 1.817(19) .
O10 Tb3 2.348(8) 4_565
O10 H10D 1.0000 .
O11 Tb2 2.359(8) 4_565
O11 H11D 1.0000 .
O12 H12D 1.0000 .
O13 Tb2 2.361(9) 4_565
O13 H13A 1.0000 .
O14 Tb1 2.346(7) 4_565
O14 H14A 1.0000 .
O15 C28 1.19(3) .
O15' C28 1.39(4) .
O16 C28 1.24(3) .
O21 C23 1.25(3) .
O22 C23 1.25(3) .
O23 C45 1.22(2) .
O24 C41 1.07(3) .
O24 O24 1.10(7) 4_565
O24' C41 1.41(3) .
O25 C33 1.237(16) .
O26 C37 1.41(3) .
O26' C37 0.92(3) .
O26' Tb1 2.669(12) 4_565
O30 C69 1.30(4) .
O31 C69 1.28(5) .
C69 C70 1.59(5) .
C70 C71 1.38(3) .
C70 C72 1.39(3) .
C70 C73 1.39(3) .
C71 H71A 0.9800 .
C71 H71B 0.9800 .
C71 H71C 0.9800 .
C72 H72A 0.9800 .
C72 H72B 0.9800 .
C72 H72C 0.9800 .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
N3S C5S 0.977(9) .
C5S C6S 1.24(4) 4_565
C5S C6S 1.7408 .
C6S C6S 0.62(6) 4_565
C6S C5S 1.24(4) 4_565
C6S H6SA 0.9841 .
C6S H6SB 0.8907 .
C6S H6SC 0.8281 .
O30' C69' 1.251(12) .
O31' C69' 1.262(12) .
C69' C70' 1.525(12) .
C70' C72' 1.533(10) .
C70' C73' 1.543(13) .
C70' C71' 1.548(13) .
C71' H71D 0.9800 .
C71' H71E 0.9800 .
C71' H71F 0.9800 .
C72' H72D 0.9800 .
C72' H72E 0.9800 .
C72' H72F 0.9800 .
C73' H73D 0.9800 .
C73' H73E 0.9800 .
C73' H73F 0.9800 .
N3S' C5S' 1.125(11) .
C5S' C6S' 1.00(5) 4_565
C5S' C6S' 1.534(11) .
C6S' C6S' 0.63(6) 4_565
C6S' C5S' 1.00(5) 4_565
C6S' H6SE 0.9413 .
C6S' H6SF 0.9588 .
C6S' H6SD 0.9721 .
O33 H3D 1.0000 .
O1W H1WA 0.8493 .
O1W H1WB 0.8479 .
O1W H1WD 1.0288 .
O1W' H1WA 1.2738 .
O1W' H1WC 0.8492 .
O1W' H1WD 0.8473 .
C1 C3 1.49(3) .
C1 C2 1.52(2) .
C1 C4 1.54(3) .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 H3A 0.9800 .
C3 H3B 0.9800 .
C3 H3C 0.9800 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C7 1.53(2) .
C5 C6 1.54(3) .
C5 C8 1.56(2) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C11 1.51(3) .
C9 C12 1.54(4) .
C9 C10 1.57(3) .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C23 C24 1.51(3) .
C24 C26 1.47(4) .
C24 C27 1.49(4) .
C24 C25 1.58(4) .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 C29 1.51(3) .
C29 C32 1.42(4) .
C29 C30 1.49(4) .
C29 C31 1.51(4) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 H32A 0.9800 .
C32 H32B 0.9800 .
C32 H32C 0.9800 .
C33 O25 1.238(16) 4_565
C33 C34 1.58(3) .
C34 C35 1.39(4) .
C34 C36 1.45(3) .
C34 C36 1.45(3) 4_565
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C36 H36A 0.9800 .
C36 H36B 0.9800 .
C36 H36C 0.9800 .
C37 O26 1.41(3) 4_565
C37 C38 1.44(3) .
C38 C40 1.50(4) .
C38 C39 1.57(3) .
C38 C39 1.57(3) 4_565
C39 H39A 0.9800 .
C39 H39B 0.9800 .
C39 H39C 0.9800 .
C40 H40A 0.9800 .
C40 H40B 0.9800 .
C40 H40C 0.9800 .
C41 O24 1.07(3) 4_565
C41 O24' 1.41(3) 4_565
C41 C42 1.44(4) .
C42 C43 1.34(5) .
C42 C44 1.48(4) 4_565
C42 C44 1.48(4) .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 O23 1.22(2) 4_565
C45 C46 1.58(4) .
C46 C48 1.47(5) .
C46 C47 1.51(3) .
C46 C47 1.51(3) 4_565
C47 H47A 0.9800 .
C47 H47B 0.9800 .
C47 H47C 0.9800 .
C48 H48A 0.9800 .
C48 H48B 0.9800 .
C48 H48C 0.9800 .
N1S C1S 1.110(12) .
C1S C2S 1.504(12) .
C2S H2SA 0.9800 .
C2S H2SB 0.9800 .
C2S H2SC 0.9800 .
N2S C3S 1.204(10) .
N2S C3S 1.205(10) 4_565
C3S C3S 1.21(3) 4_565
C3S C4S 1.560(12) .
C4S C3S 1.560(12) 4_565
C4S H4SA 0.9626 .
C4S H4SB 0.9598 .
C4S H4SC 0.9555 .
