#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:15:05 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178943 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/72/4117281.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_4117281
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            'C116 H174 Co4 N2 O46 P6 Tb6'
_chemical_formula_weight         3707.63
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 97.5500(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   13.3959(11)
_cell_length_b                   29.130(3)
_cell_length_c                   18.0769(15)
_cell_measurement_reflns_used    9969
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.26
_cell_measurement_theta_min      2.60
_cell_volume                     6992.9(11)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0365
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51704
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         1.80
_exptl_absorpt_coefficient_mu    3.600
_exptl_absorpt_correction_T_max  0.5329
_exptl_absorpt_correction_T_min  0.2942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.761
_exptl_crystal_description       block
_exptl_crystal_F_000             3680
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         4.376
_refine_diff_density_min         -2.188
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1036
_refine_ls_number_reflns         15193
_refine_ls_number_restraints     1473
_refine_ls_restrained_S_all      1.167
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0644
_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)+(0.0416P)²+129.8853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1536
_refine_ls_wR_factor_ref         0.1582
_reflns_number_gt                13276
_reflns_number_total             15193
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208367k_si_014.cif
_cod_data_source_block           cotbm
_cod_original_cell_volume        6992.8(10)
_cod_database_code               4117281
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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 -0.41113(3) 0.370538(14) -0.08730(2) 0.02115(10) Uani 1 1 d . . .
Tb2 Tb -0.34228(3) 0.362755(14) 0.13915(2) 0.02145(10) Uani 1 1 d . . .
Tb3 Tb -0.35238(3) 0.491401(14) 0.22940(2) 0.02127(10) Uani 1 1 d . . .
Co1 Co -0.55475(10) 0.39395(4) -0.26976(7) 0.0251(3) Uani 1 1 d . . .
Co2 Co -0.54385(8) 0.45924(4) 0.04449(6) 0.0168(2) Uani 1 1 d . . .
P1 P -0.63221(17) 0.40726(7) -0.11546(12) 0.0194(4) Uani 1 1 d . A .
P2 P -0.31918(16) 0.45410(7) 0.04712(12) 0.0187(4) Uani 1 1 d . A .
P3 P -0.57282(17) 0.52509(7) 0.19195(12) 0.0194(4) Uani 1 1 d . A .
O1 O -0.4707(15) 0.3235(8) -0.0082(12) 0.031(3) Uani 0.497(11) 1 d PU A 1
O2 O -0.452(2) 0.2952(9) 0.1089(12) 0.028(3) Uani 0.497(11) 1 d PU A 1
O1' O -0.4975(18) 0.3176(9) -0.0253(14) 0.043(3) Uani 0.503(11) 1 d PU A 2
O2' O -0.440(2) 0.3020(9) 0.0915(14) 0.039(4) Uani 0.503(11) 1 d PU A 2
O3 O -0.3930(6) 0.3336(3) -0.1956(4) 0.0391(16) Uani 1 1 d U A .
O4 O -0.4646(5) 0.3494(2) -0.3092(4) 0.0337(15) Uani 1 1 d U A .
O5 O -0.2708(6) 0.3243(3) -0.0543(4) 0.0386(16) Uani 1 1 d U A .
O6 O -0.2465(6) 0.3221(3) 0.0682(4) 0.0390(16) Uani 1 1 d U A .
O7 O -0.1994(5) 0.3823(2) 0.2179(4) 0.0324(15) Uani 1 1 d U A .
O8 O -0.2153(5) 0.4482(2) 0.2773(4) 0.0350(15) Uani 1 1 d U A .
O9 O -0.4064(6) 0.3684(3) 0.2526(4) 0.0468(18) Uani 1 1 d U A .
O10 O -0.4350(6) 0.4383(3) 0.2904(5) 0.0486(19) Uani 1 1 d U A .
O11 O -0.3361(6) 0.6065(2) 0.3534(4) 0.0352(15) Uani 1 1 d U . .
O12 O -0.5782(5) 0.3759(2) -0.1668(3) 0.0243(13) Uani 1 1 d . A .
O13 O -0.5508(4) 0.41785(19) -0.0502(3) 0.0183(11) Uani 1 1 d . A .
O14 O -0.3129(4) 0.4476(2) 0.1312(3) 0.0218(12) Uani 1 1 d . A .
O15 O -0.4089(4) 0.4844(2) 0.0166(3) 0.0200(12) Uani 1 1 d . . .
O16 O -0.3303(4) 0.4049(2) 0.0175(3) 0.0211(12) Uani 1 1 d . A .
O17 O -0.5146(4) 0.4915(2) 0.1480(3) 0.0202(12) Uani 1 1 d . A .
O18 O -0.4919(5) 0.5417(2) 0.2556(3) 0.0242(13) Uani 1 1 d . . .
O19 O -0.6612(5) 0.4217(2) 0.0837(3) 0.0246(12) Uani 1 1 d U A .
O20 O -0.5067(5) 0.3962(2) 0.1079(3) 0.0222(12) Uani 1 1 d U A .
O21 O -0.2831(5) 0.5376(2) 0.3241(4) 0.0343(15) Uani 1 1 d U A .
O22 O -0.6229(5) 0.5643(2) 0.1472(3) 0.0250(13) Uani 1 1 d . . .
O23 O -0.6803(4) 0.4490(2) -0.1553(3) 0.0218(12) Uani 1 1 d . . .
C1 C -0.4797(7) 0.2914(3) 0.0336(5) 0.0346(17) Uani 1 1 d DU . .
C2 C -0.5192(6) 0.2442(3) 0.0109(4) 0.042(2) Uani 1 1 d DU A .
C3 C -0.5147(16) 0.2139(5) 0.0796(8) 0.059(5) Uani 0.497(11) 1 d PDU A 1
H3A H -0.5561 0.2274 0.1148 0.089 Uiso 0.497(11) 1 calc PR A 1
H3B H -0.4448 0.2115 0.1033 0.089 Uiso 0.497(11) 1 calc PR A 1
H3C H -0.5403 0.1832 0.0649 0.089 Uiso 0.497(11) 1 calc PR A 1
C4 C -0.4544(13) 0.2231(5) -0.0430(10) 0.056(4) Uani 0.497(11) 1 d PDU A 1
H4A H -0.4570 0.2425 -0.0875 0.084 Uiso 0.497(11) 1 calc PR A 1
H4B H -0.4797 0.1924 -0.0575 0.084 Uiso 0.497(11) 1 calc PR A 1
H4C H -0.3847 0.2209 -0.0189 0.084 Uiso 0.497(11) 1 calc PR A 1
C5 C -0.6269(9) 0.2470(5) -0.0263(10) 0.052(4) Uani 0.497(11) 1 d PDU A 1
H5A H -0.6302 0.2666 -0.0706 0.078 Uiso 0.497(11) 1 calc PR A 1
H5B H -0.6693 0.2600 0.0087 0.078 Uiso 0.497(11) 1 calc PRD A 1
H5C H -0.6511 0.2161 -0.0411 0.078 Uiso 0.497(11) 1 calc PR A 1
C3' C -0.6116(11) 0.2344(5) 0.0484(10) 0.047(4) Uani 0.503(11) 1 d PDU A 2
H3'A H -0.6698 0.2503 0.0215 0.071 Uiso 0.503(11) 1 calc PR A 2
H3'B H -0.6003 0.2452 0.1001 0.071 Uiso 0.503(11) 1 calc PR A 2
H3'C H -0.6244 0.2012 0.0477 0.071 Uiso 0.503(11) 1 calc PR A 2
C4' C -0.4391(12) 0.2087(4) 0.0341(10) 0.047(4) Uani 0.503(11) 1 d PDU A 2
H4'A H -0.3906 0.2083 -0.0021 0.071 Uiso 0.503(11) 1 calc PR A 2
H4'B H -0.4704 0.1784 0.0358 0.071 Uiso 0.503(11) 1 calc PR A 2
H4'C H -0.4041 0.2165 0.0836 0.071 Uiso 0.503(11) 1 calc PR A 2
C5' C -0.5477(14) 0.2428(6) -0.0731(6) 0.053(4) Uani 0.503(11) 1 d PDU A 2
H5'A H -0.5368 0.2731 -0.0941 0.079 Uiso 0.503(11) 1 calc PR A 2
H5'B H -0.6188 0.2343 -0.0849 0.079 Uiso 0.503(11) 1 calc PR A 2
H5'C H -0.5058 0.2201 -0.0946 0.079 Uiso 0.503(11) 1 calc PR A 2
C6 C -0.4002(8) 0.3291(3) -0.2642(5) 0.0305(17) Uani 1 1 d U . .
C7 C -0.3278(9) 0.2952(4) -0.2940(6) 0.042(2) Uani 1 1 d U A .
C8 C -0.3534(13) 0.2478(5) -0.2674(8) 0.070(4) Uani 1 1 d U . .
H8A H -0.3085 0.2251 -0.2856 0.105 Uiso 1 1 calc R A .
H8B H -0.4234 0.2404 -0.2866 0.105 Uiso 1 1 calc R . .
H8C H -0.3449 0.2473 -0.2127 0.105 Uiso 1 1 calc R . .
C9 C -0.3414(10) 0.2962(5) -0.3787(6) 0.052(3) Uani 1 1 d U . .
H9A H -0.2948 0.2743 -0.3971 0.078 Uiso 1 1 calc R A .
H9B H -0.3273 0.3271 -0.3958 0.078 Uiso 1 1 calc R . .
H9C H -0.4108 0.2877 -0.3978 0.078 Uiso 1 1 calc R . .
C10 C -0.2222(10) 0.3096(6) -0.2644(8) 0.067(4) Uani 1 1 d U . .
H10A H -0.1742 0.2884 -0.2828 0.101 Uiso 1 1 calc R A .
H10B H -0.2136 0.3089 -0.2098 0.101 Uiso 1 1 calc R . .
H10C H -0.2101 0.3407 -0.2816 0.101 Uiso 1 1 calc R . .
C11 C -0.2200(7) 0.3135(3) 0.0059(5) 0.0375(19) Uani 1 1 d DU . .
C12 C -0.1243(7) 0.2846(3) 0.0108(4) 0.046(2) Uani 1 1 d DU A .
C13 C -0.1481(12) 0.2363(4) 0.0360(16) 0.049(5) Uani 0.497(11) 1 d PDU A 1
H13A H -0.1948 0.2214 -0.0029 0.074 Uiso 0.497(11) 1 calc PR A 1
H13B H -0.1791 0.2382 0.0821 0.074 Uiso 0.497(11) 1 calc PR A 1
H13C H -0.0858 0.2184 0.0451 0.074 Uiso 0.497(11) 1 calc PR A 1
C14 C -0.0878(19) 0.2829(10) -0.0653(10) 0.058(5) Uani 0.497(11) 1 d PDU A 1
H14A H -0.1426 0.2723 -0.1027 0.087 Uiso 0.497(11) 1 calc PR A 1
H14B H -0.0309 0.2616 -0.0636 0.087 Uiso 0.497(11) 1 calc PR A 1
H14C H -0.0663 0.3136 -0.0787 0.087 Uiso 0.497(11) 1 calc PR A 1
C15 C -0.0433(11) 0.3064(7) 0.0668(14) 0.054(5) Uani 0.497(11) 1 d PDU A 1
H15A H -0.0049 0.3286 0.0413 0.080 Uiso 0.497(11) 1 calc PR A 1
H15B H 0.0021 0.2824 0.0897 0.080 Uiso 0.497(11) 1 calc PR A 1
H15C H -0.0750 0.3221 0.1057 0.080 Uiso 0.497(11) 1 calc PR A 1
C13' C -0.0520(11) 0.3002(7) 0.0784(11) 0.047(6) Uiso 0.503(11) 1 d PDU A 2
H13D H -0.0290 0.3315 0.0701 0.071 Uiso 0.503(11) 1 calc PR A 2
H13E H 0.0061 0.2794 0.0856 0.071 Uiso 0.503(11) 1 calc PR A 2
H13F H -0.0866 0.2996 0.1229 0.071 Uiso 0.503(11) 1 calc PR A 2
C14' C -0.1522(12) 0.2344(3) 0.0194(15) 0.046(5) Uani 0.503(11) 1 d PDU A 2
H14D H -0.1982 0.2246 -0.0244 0.069 Uiso 0.503(11) 1 calc PR A 2
H14E H -0.1854 0.2307 0.0643 0.069 Uiso 0.503(11) 1 calc PR A 2
H14F H -0.0911 0.2155 0.0240 0.069 Uiso 0.503(11) 1 calc PR A 2
C15' C -0.0758(14) 0.2911(8) -0.0600(9) 0.052(5) Uani 0.503(11) 1 d PDU A 2
H15D H -0.1226 0.2810 -0.1032 0.078 Uiso 0.503(11) 1 calc PR A 2
H15E H -0.0138 0.2729 -0.0568 0.078 Uiso 0.503(11) 1 calc PR A 2
H15F H -0.0597 0.3237 -0.0657 0.078 Uiso 0.503(11) 1 calc PR A 2
C16 C -0.1677(7) 0.4131(3) 0.2641(5) 0.0298(17) Uani 1 1 d U . .
C17 C -0.0666(7) 0.4048(3) 0.3129(5) 0.0342(19) Uani 1 1 d DU A .
C18 C -0.0010(8) 0.4480(4) 0.3144(7) 0.047(3) Uani 1 1 d DU . .
H18A H -0.0344 0.4733 0.3372 0.070 Uiso 1 1 calc R A .
H18B H 0.0086 0.4563 0.2633 0.070 Uiso 1 1 calc R . .
H18C H 0.0645 0.4420 0.3437 0.070 Uiso 1 1 calc R . .
C19 C -0.085(4) 0.3979(15) 0.3942(10) 0.037(5) Uani 0.497(11) 1 d PDU A 1
H19A H -0.1261 0.4231 0.4093 0.055 Uiso 0.497(11) 1 calc PR A 1
H19B H -0.0201 0.3974 0.4266 0.055 Uiso 0.497(11) 1 calc PR A 1
H19C H -0.1199 0.3687 0.3988 0.055 Uiso 0.497(11) 1 calc PR A 1
C20 C -0.016(3) 0.3613(9) 0.288(2) 0.038(5) Uani 0.497(11) 1 d PDU A 1
H20A H -0.0403 0.3345 0.3132 0.057 Uiso 0.497(11) 1 calc PR A 1
H20B H 0.0573 0.3639 0.3011 0.057 Uiso 0.497(11) 1 calc PR A 1
H20C H -0.0322 0.3576 0.2339 0.057 Uiso 0.497(11) 1 calc PR A 1
C19' C -0.096(4) 0.3888(14) 0.3881(11) 0.040(6) Uani 0.503(11) 1 d PDU A 2
H19D H -0.1360 0.4126 0.4085 0.060 Uiso 0.503(11) 1 calc PR A 2
H19E H -0.0346 0.3831 0.4230 0.060 Uiso 0.503(11) 1 calc PR A 2
H19F H -0.1352 0.3604 0.3808 0.060 Uiso 0.503(11) 1 calc PR A 2
C20' C -0.004(3) 0.3695(10) 0.276(3) 0.044(6) Uani 0.503(11) 1 d PDU A 2
H20D H 0.0019 0.3791 0.2249 0.066 Uiso 0.503(11) 1 calc PR A 2
H20E H -0.0366 0.3394 0.2756 0.066 Uiso 0.503(11) 1 calc PR A 2
H20F H 0.0636 0.3675 0.3046 0.066 Uiso 0.503(11) 1 calc PR A 2
C21 C -0.4332(7) 0.3960(3) 0.2992(5) 0.0376(18) Uani 1 1 d DU . .
C22 C -0.4577(6) 0.3758(3) 0.3725(5) 0.045(2) Uani 1 1 d DU A .
C23 C -0.5029(17) 0.4129(5) 0.4175(9) 0.060(5) Uani 0.497(11) 1 d PDU A 1
H23A H -0.4540 0.4378 0.4286 0.091 Uiso 0.497(11) 1 calc PR A 1
H23B H -0.5194 0.3997 0.4643 0.091 Uiso 0.497(11) 1 calc PR A 1
H23C H -0.5642 0.4250 0.3885 0.091 Uiso 0.497(11) 1 calc PR A 1
C24 C -0.3615(10) 0.3569(7) 0.4162(8) 0.046(5) Uani 0.497(11) 1 d PDU A 1
H24A H -0.3131 0.3819 0.4279 0.069 Uiso 0.497(11) 1 calc PR A 1
H24B H -0.3325 0.3336 0.3862 0.069 Uiso 0.497(11) 1 calc PR A 1
H24C H -0.3771 0.3429 0.4627 0.069 Uiso 0.497(11) 1 calc PR A 1
C25 C -0.5343(14) 0.3368(6) 0.3550(8) 0.060(6) Uani 0.497(11) 1 d PDU A 1
H25A H -0.5108 0.3159 0.3185 0.090 Uiso 0.497(11) 1 calc PRD A 1
H25B H -0.5996 0.3498 0.3345 0.090 Uiso 0.497(11) 1 calc PR A 1
H25C H -0.5414 0.3200 0.4009 0.090 Uiso 0.497(11) 1 calc PR A 1
C23' C -0.4686(17) 0.4147(5) 0.4277(8) 0.062(5) Uani 0.503(11) 1 d PDU A 2
H23D H -0.4107 0.4354 0.4294 0.093 Uiso 0.503(11) 1 calc PR A 2
H23E H -0.4715 0.4017 0.4774 0.093 Uiso 0.503(11) 1 calc PR A 2
H23F H -0.5307 0.4318 0.4116 0.093 Uiso 0.503(11) 1 calc PR A 2
C24' C -0.3718(12) 0.3440(7) 0.4042(9) 0.051(5) Uani 0.503(11) 1 d PDU A 2
H24D H -0.3115 0.3623 0.4204 0.077 Uiso 0.503(11) 1 calc PR A 2
H24E H -0.3574 0.3223 0.3655 0.077 Uiso 0.503(11) 1 calc PR A 2
H24F H -0.3914 0.3270 0.4468 0.077 Uiso 0.503(11) 1 calc PR A 2
C25' C -0.5559(11) 0.3487(7) 0.3588(8) 0.057(5) Uani 0.503(11) 1 d PDU A 2
H25D H -0.6127 0.3692 0.3635 0.086 Uiso 0.503(11) 1 calc PR A 2
H25E H -0.5547 0.3240 0.3957 0.086 Uiso 0.503(11) 1 calc PR A 2
H25F H -0.5633 0.3355 0.3085 0.086 Uiso 0.503(11) 1 calc PRD A 2
C26 C -0.2837(7) 0.5719(3) 0.3673(5) 0.0330(18) Uani 1 1 d DU . .
C27 C -0.2150(6) 0.5681(3) 0.4421(5) 0.041(2) Uani 1 1 d DU A .
C28 C -0.2395(13) 0.6055(5) 0.4949(7) 0.036(4) Uani 0.497(11) 1 d PDU A 1
H28A H -0.1953 0.6026 0.5423 0.054 Uiso 0.497(11) 1 calc PR A 1
H28B H -0.3099 0.6026 0.5037 0.054 Uiso 0.497(11) 1 calc PR A 1
H28C H -0.2293 0.6356 0.4727 0.054 Uiso 0.497(11) 1 calc PR A 1
C29 C -0.2278(16) 0.5214(5) 0.4763(9) 0.059(5) Uani 0.497(11) 1 d PDU A 1
H29A H -0.1840 0.5192 0.5241 0.088 Uiso 0.497(11) 1 calc PR A 1
H29B H -0.2096 0.4975 0.4425 0.088 Uiso 0.497(11) 1 calc PR A 1
H29C H -0.2981 0.5174 0.4846 0.088 Uiso 0.497(11) 1 calc PR A 1
C30 C -0.1061(7) 0.5737(7) 0.4273(9) 0.052(4) Uani 0.497(11) 1 d PDU A 1
H30A H -0.0610 0.5713 0.4745 0.078 Uiso 0.497(11) 1 calc PR A 1
H30B H -0.0977 0.6038 0.4048 0.078 Uiso 0.497(11) 1 calc PR A 1
H30C H -0.0896 0.5495 0.3932 0.078 Uiso 0.497(11) 1 calc PR A 1
C28' C -0.2124(14) 0.6137(5) 0.4828(8) 0.045(5) Uiso 0.503(11) 1 d PDU A 2
H28D H -0.1687 0.6111 0.5306 0.067 Uiso 0.503(11) 1 calc PR A 2
H28E H -0.2806 0.6219 0.4919 0.067 Uiso 0.503(11) 1 calc PR A 2
H28F H -0.1861 0.6375 0.4522 0.067 Uiso 0.503(11) 1 calc PR A 2
C29' C -0.2579(15) 0.5315(6) 0.4894(8) 0.060(5) Uani 0.503(11) 1 d PDU A 2
H29D H -0.2149 0.5287 0.5374 0.090 Uiso 0.503(11) 1 calc PR A 2
H29E H -0.2603 0.5020 0.4633 0.090 Uiso 0.503(11) 1 calc PR A 2
H29F H -0.3261 0.5403 0.4980 0.090 Uiso 0.503(11) 1 calc PR A 2
C30' C -0.1098(8) 0.5544(8) 0.4290(9) 0.060(5) Uani 0.503(11) 1 d PDU A 2
H30D H -0.0667 0.5521 0.4771 0.089 Uiso 0.503(11) 1 calc PR A 2
H30E H -0.0825 0.5777 0.3981 0.089 Uiso 0.503(11) 1 calc PR A 2
H30F H -0.1121 0.5247 0.4035 0.089 Uiso 0.503(11) 1 calc PR A 2
C31 C -0.2107(7) 0.4824(4) 0.0205(6) 0.0313(18) Uani 1 1 d U . .
H31A H -0.2262 0.4908 -0.0328 0.038 Uiso 1 1 calc R A 1
H31B H -0.2013 0.5113 0.0492 0.038 Uiso 1 1 calc R A 1
C32 C -0.0405(19) 0.4644(9) 0.0927(14) 0.036(3) Uani 0.497(11) 1 d PGU A 1
H32A H -0.0559 0.4842 0.1314 0.043 Uiso 0.497(11) 1 calc PR A 1
C33 C -0.1109(14) 0.4573(8) 0.0301(16) 0.032(2) Uani 0.497(11) 1 d PGU A 1
C34 C -0.0883(14) 0.4283(8) -0.0265(13) 0.036(3) Uani 0.497(11) 1 d PGU A 1
H34A H -0.1364 0.4234 -0.0693 0.043 Uiso 0.497(11) 1 calc PR A 1
C35 C 0.0047(16) 0.4065(7) -0.0205(13) 0.039(3) Uani 0.497(11) 1 d PGU A 1
H35A H 0.0201 0.3866 -0.0592 0.047 Uiso 0.497(11) 1 calc PR A 1
C36 C 0.0751(13) 0.4136(8) 0.0421(13) 0.039(3) Uani 0.497(11) 1 d PGU A 1
H36A H 0.1387 0.3987 0.0461 0.047 Uiso 0.497(11) 1 calc PR A 1
C37 C 0.0525(17) 0.4426(9) 0.0987(11) 0.039(3) Uani 0.497(11) 1 d PGU A 1
H37A H 0.1007 0.4475 0.1414 0.046 Uiso 0.497(11) 1 calc PR A 1
C32' C -0.0529(18) 0.4596(9) 0.1019(13) 0.035(3) Uani 0.503(11) 1 d PGU A 2
H32B H -0.0788 0.4738 0.1427 0.042 Uiso 0.503(11) 1 calc PR A 2
C33' C -0.1109(13) 0.4580(9) 0.0322(16) 0.032(2) Uani 0.503(11) 1 d PGU A 2
C34' C -0.0730(14) 0.4372(8) -0.0274(12) 0.035(3) Uani 0.503(11) 1 d PGU A 2
H34B H -0.1126 0.4361 -0.0750 0.042 Uiso 0.503(11) 1 calc PR A 2
C35' C 0.0228(15) 0.4180(7) -0.0175(12) 0.036(3) Uani 0.503(11) 1 d PGU A 2
H35B H 0.0487 0.4038 -0.0583 0.043 Uiso 0.503(11) 1 calc PR A 2
C36' C 0.0808(13) 0.4196(8) 0.0521(13) 0.038(3) Uani 0.503(11) 1 d PGU A 2
H36B H 0.1463 0.4065 0.0589 0.046 Uiso 0.503(11) 1 calc PR A 2
C37' C 0.0429(17) 0.4404(9) 0.1118(10) 0.037(3) Uani 0.503(11) 1 d PGU A 2
H37B H 0.0825 0.4415 0.1594 0.045 Uiso 0.503(11) 1 calc PR A 2
C38 C -0.6655(7) 0.4937(3) 0.2341(6) 0.0303(18) Uani 1 1 d U . .
H38A H -0.7141 0.4800 0.1942 0.036 Uiso 1 1 calc R A 1
H38B H -0.6319 0.4683 0.2639 0.036 Uiso 1 1 calc R A 1
C39 C -0.6749(14) 0.5391(11) 0.3510(16) 0.040(3) Uani 0.497(11) 1 d PGU A 1
H39A H -0.6056 0.5329 0.3661 0.048 Uiso 0.497(11) 1 calc PR A 1
C40 C -0.7223(19) 0.5223(10) 0.2834(14) 0.036(3) Uani 0.497(11) 1 d PGU A 1
C41 C -0.824(2) 0.5314(9) 0.2614(10) 0.041(3) Uani 0.497(11) 1 d PGU A 1
H41A H -0.8560 0.5199 0.2152 0.049 Uiso 0.497(11) 1 calc PR A 1
C42 C -0.8777(15) 0.5573(8) 0.3070(11) 0.045(3) Uani 0.497(11) 1 d PGU A 1
H42A H -0.9470 0.5636 0.2919 0.054 Uiso 0.497(11) 1 calc PR A 1
C43 C -0.8304(15) 0.5742(8) 0.3746(10) 0.047(3) Uani 0.497(11) 1 d PGU A 1
H43A H -0.8674 0.5919 0.4057 0.056 Uiso 0.497(11) 1 calc PR A 1
C44 C -0.7290(15) 0.5651(10) 0.3966(12) 0.045(3) Uani 0.497(11) 1 d PGU A 1
H44A H -0.6967 0.5766 0.4428 0.054 Uiso 0.497(11) 1 calc PR A 1
C39' C -0.6986(14) 0.5397(11) 0.3481(15) 0.039(3) Uani 0.503(11) 1 d PGU A 2
H39B H -0.6334 0.5309 0.3710 0.047 Uiso 0.503(11) 1 calc PR A 2
C40' C -0.7338(19) 0.5246(10) 0.2765(14) 0.036(3) Uani 0.503(11) 1 d PGU A 2
C41' C -0.829(2) 0.5374(8) 0.2431(10) 0.041(3) Uani 0.503(11) 1 d PGU A 2
H41B H -0.8532 0.5271 0.1941 0.049 Uiso 0.503(11) 1 calc PR A 2
C42' C -0.8893(15) 0.5652(8) 0.2814(10) 0.045(3) Uani 0.503(11) 1 d PGU A 2
H42B H -0.9545 0.5740 0.2585 0.054 Uiso 0.503(11) 1 calc PR A 2
C43' C -0.8541(14) 0.5803(8) 0.3530(10) 0.047(3) Uani 0.503(11) 1 d PGU A 2
H43B H -0.8952 0.5993 0.3792 0.056 Uiso 0.503(11) 1 calc PR A 2
C44' C -0.7587(15) 0.5675(9) 0.3864(12) 0.044(3) Uani 0.503(11) 1 d PGU A 2
H44B H -0.7347 0.5778 0.4354 0.053 Uiso 0.503(11) 1 calc PR A 2
C45 C -0.7290(7) 0.3750(3) -0.0792(6) 0.0301(18) Uani 1 1 d U . .
H45A H -0.6972 0.3503 -0.0466 0.036 Uiso 1 1 calc R A 1
H45B H -0.7651 0.3955 -0.0480 0.036 Uiso 1 1 calc R A 1
C46 C -0.9082(14) 0.2858(6) -0.1813(11) 0.048(3) Uani 0.497(11) 1 d PGU A 1
H46A H -0.9309 0.2558 -0.1713 0.057 Uiso 0.497(11) 1 calc PR A 1
C47 C -0.8422(13) 0.3086(7) -0.1279(10) 0.040(3) Uani 0.497(11) 1 d PGU A 1
H47A H -0.8199 0.2943 -0.0815 0.047 Uiso 0.497(11) 1 calc PR A 1
C48 C -0.8088(13) 0.3525(7) -0.1424(10) 0.035(3) Uani 0.497(11) 1 d PGU A 1
C49 C -0.8415(14) 0.3735(6) -0.2104(11) 0.040(3) Uani 0.497(11) 1 d PGU A 1
H49A H -0.8187 0.4035 -0.2203 0.048 Uiso 0.497(11) 1 calc PR A 1
C50 C -0.9075(14) 0.3506(6) -0.2638(9) 0.044(3) Uani 0.497(11) 1 d PGU A 1
H50A H -0.9298 0.3650 -0.3102 0.053 Uiso 0.497(11) 1 calc PR A 1
C51 C -0.9408(13) 0.3067(6) -0.2492(10) 0.046(3) Uani 0.497(11) 1 d PGU A 1
H51A H -0.9859 0.2911 -0.2857 0.055 Uiso 0.497(11) 1 calc PR A 1
C46' C -0.8788(13) 0.2756(5) -0.1637(11) 0.044(3) Uani 0.503(11) 1 d PGU A 2
H46B H -0.8868 0.2438 -0.1547 0.053 Uiso 0.503(11) 1 calc PR A 2
C47' C -0.8112(12) 0.3014(7) -0.1156(10) 0.039(3) Uani 0.503(11) 1 d PGU A 2
H47B H -0.7730 0.2871 -0.0738 0.046 Uiso 0.503(11) 1 calc PR A 2
C48' C -0.7995(12) 0.3480(7) -0.1287(10) 0.035(3) Uani 0.503(11) 1 d PGU A 2
C49' C -0.8554(14) 0.3688(5) -0.1899(11) 0.040(3) Uani 0.503(11) 1 d PGU A 2
H49B H -0.8473 0.4006 -0.1988 0.049 Uiso 0.503(11) 1 calc PR A 2
C50' C -0.9230(13) 0.3430(6) -0.2379(10) 0.043(3) Uani 0.503(11) 1 d PGU A 2
H50B H -0.9612 0.3572 -0.2797 0.052 Uiso 0.503(11) 1 calc PR A 2
C51' C -0.9347(12) 0.2964(6) -0.2248(10) 0.046(3) Uani 0.503(11) 1 d PGU A 2
H51B H -0.9809 0.2788 -0.2576 0.055 Uiso 0.503(11) 1 calc PR A 2
C52 C -0.6000(7) 0.3923(3) 0.1126(5) 0.0302(17) Uani 1 1 d DU A .
C53 C -0.6387(8) 0.3514(4) 0.1515(6) 0.064(3) Uani 1 1 d DU . .
N1 N -0.2740(7) 0.2905(3) 0.2113(5) 0.0346(19) Uani 1 1 d . A .
C54 C -0.2272(9) 0.2588(4) 0.2245(6) 0.038(2) Uani 1 1 d U . .
C55 C -0.1664(11) 0.2175(4) 0.2411(9) 0.061(3) Uani 1 1 d U A .
H55A H -0.1505 0.2139 0.2952 0.091 Uiso 1 1 calc R . .
H55B H -0.1037 0.2202 0.2188 0.091 Uiso 1 1 calc R . .
H55C H -0.2041 0.1906 0.2202 0.091 Uiso 1 1 calc R . .
C56 C -0.5434(13) 0.3316(6) 0.1934(8) 0.161(8) Uani 1 1 d DU A .
H56A H -0.5600 0.3045 0.2215 0.241 Uiso 1 1 calc RD . .
H56B H -0.5109 0.3546 0.2280 0.241 Uiso 1 1 calc RD . .
H56C H -0.4975 0.3227 0.1579 0.241 Uiso 1 1 calc R . .
C57 C -0.7104(13) 0.3724(8) 0.1992(11) 0.155(7) Uani 1 1 d DU A .
H57A H -0.7401 0.3482 0.2269 0.232 Uiso 1 1 calc R . .
H57B H -0.7639 0.3887 0.1673 0.232 Uiso 1 1 calc R . .
H57C H -0.6739 0.3941 0.2343 0.232 Uiso 1 1 calc R . .
C58 C -0.6870(15) 0.3223(5) 0.0875(12) 0.166(8) Uani 1 1 d DU A .
H58A H -0.7146 0.2944 0.1071 0.249 Uiso 1 1 calc R . .
H58B H -0.6364 0.3140 0.0553 0.249 Uiso 1 1 calc RD . .
H58C H -0.7414 0.3397 0.0585 0.249 Uiso 1 1 calc R . .
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
O1 Tb1 O22 161.0(6) . 3_465
O1 Tb1 O3 110.6(6) . .
O22 Tb1 O3 86.2(3) 3_465 .
O1 Tb1 O16 84.7(5) . .
O22 Tb1 O16 85.8(2) 3_465 .
O3 Tb1 O16 145.9(2) . .
O1 Tb1 O1' 11.8(7) . .
O22 Tb1 O1' 160.1(7) 3_465 .
O3 Tb1 O1' 102.6(7) . .
O16 Tb1 O1' 95.9(6) . .
O1 Tb1 O5 79.8(6) . .
O22 Tb1 O5 113.7(3) 3_465 .
O3 Tb1 O5 76.8(2) . .
O16 Tb1 O5 76.2(2) . .
O1' Tb1 O5 85.9(7) . .
O1 Tb1 O13 79.7(6) . .
O22 Tb1 O13 82.5(2) 3_465 .
O3 Tb1 O13 131.6(2) . .
O16 Tb1 O13 79.92(19) . .
O1' Tb1 O13 78.3(7) . .
O5 Tb1 O13 149.7(2) . .
O1 Tb1 O12 92.2(5) . .
O22 Tb1 O12 83.9(2) 3_465 .
O3 Tb1 O12 74.0(2) . .
O16 Tb1 O12 137.7(2) . .
O1' Tb1 O12 81.5(6) . .
O5 Tb1 O12 144.7(2) . .
O13 Tb1 O12 58.09(18) . .
O1 Tb1 P1 84.4(6) . .
O22 Tb1 P1 83.18(16) 3_465 .
O3 Tb1 P1 103.17(19) . .
O16 Tb1 P1 108.69(15) . .
O1' Tb1 P1 77.5(6) . .
O5 Tb1 P1 163.0(2) . .
O13 Tb1 P1 28.83(13) . .
O12 Tb1 P1 29.29(14) . .
O6 Tb2 O7 89.6(3) . .
O6 Tb2 O2' 73.9(7) . .
O7 Tb2 O2' 143.9(7) . .
O6 Tb2 O9 146.8(3) . .
O7 Tb2 O9 79.1(3) . .
O2' Tb2 O9 97.2(6) . .
O6 Tb2 O20 130.4(2) . .
O7 Tb2 O20 134.9(2) . .
O2' Tb2 O20 76.4(7) . .
O9 Tb2 O20 75.3(2) . .
O6 Tb2 O2 79.9(6) . .
O7 Tb2 O2 139.1(6) . .
O2' Tb2 O2 9.2(8) . .
O9 Tb2 O2 88.5(5) . .
O20 Tb2 O2 76.7(7) . .
O6 Tb2 O14 112.2(2) . .
O7 Tb2 O14 70.6(2) . .
O2' Tb2 O14 145.3(7) . .
O9 Tb2 O14 93.4(3) . .
O20 Tb2 O14 74.6(2) . .
O2 Tb2 O14 149.7(6) . .
O6 Tb2 O16 70.0(2) . .
O7 Tb2 O16 105.9(2) . .
O2' Tb2 O16 98.4(6) . .
O9 Tb2 O16 143.1(2) . .
O20 Tb2 O16 76.17(19) . .
O2 Tb2 O16 107.2(5) . .
O14 Tb2 O16 56.41(18) . .
O6 Tb2 N1 70.7(3) . .
O7 Tb2 N1 71.2(3) . .
O2' Tb2 N1 73.0(7) . .
O9 Tb2 N1 76.1(3) . .
O20 Tb2 N1 134.6(2) . .
O2 Tb2 N1 68.0(6) . .
O14 Tb2 N1 141.7(2) . .
O16 Tb2 N1 140.6(2) . .
O6 Tb2 P2 92.31(19) . .
O7 Tb2 P2 89.23(17) . .
O2' Tb2 P2 122.6(6) . .
O9 Tb2 P2 118.3(2) . .
O20 Tb2 P2 71.75(15) . .
O2 Tb2 P2 130.2(5) . .
O14 Tb2 P2 28.10(13) . .
O16 Tb2 P2 28.39(14) . .
N1 Tb2 P2 153.7(2) . .
O10 Tb3 O23 162.1(3) . 3_465
O10 Tb3 O21 102.3(3) . .
O23 Tb3 O21 84.3(2) 3_465 .
O10 Tb3 O8 82.0(3) . .
O23 Tb3 O8 115.7(2) 3_465 .
O21 Tb3 O8 79.3(2) . .
O10 Tb3 O14 100.0(3) . .
O23 Tb3 O14 83.6(2) 3_465 .
O21 Tb3 O14 142.6(2) . .
O8 Tb3 O14 74.6(2) . .
O10 Tb3 O17 80.9(3) . .
O23 Tb3 O17 82.5(2) 3_465 .
O21 Tb3 O17 133.7(2) . .
O8 Tb3 O17 145.6(2) . .
O14 Tb3 O17 79.26(19) . .
O10 Tb3 O18 83.1(3) . .
O23 Tb3 O18 82.5(2) 3_465 .
O21 Tb3 O18 75.5(2) . .
O8 Tb3 O18 147.1(2) . .
O14 Tb3 O18 137.1(2) . .
O17 Tb3 O18 58.84(19) . .
O10 Tb3 P3 79.1(2) . .
O23 Tb3 P3 83.17(15) 3_465 .
O21 Tb3 P3 105.05(19) . .
O8 Tb3 P3 161.1(2) . .
O14 Tb3 P3 108.40(15) . .
O17 Tb3 P3 29.30(13) . .
O18 Tb3 P3 29.65(14) . .
O11 Co1 O4 98.5(3) 3_465 .
O11 Co1 O18 107.2(3) 3_465 3_465
O4 Co1 O18 118.2(3) . 3_465
O11 Co1 O12 121.6(3) 3_465 .
O4 Co1 O12 110.1(3) . .
O18 Co1 O12 102.3(2) 3_465 .
O15 Co2 O15 78.6(3) 3_465 .
O15 Co2 O17 97.6(2) 3_465 .
O15 Co2 O17 89.5(2) . .
O15 Co2 O13 92.5(2) 3_465 .
O15 Co2 O13 87.2(2) . .
O17 Co2 O13 168.5(2) . .
O15 Co2 O19 114.1(2) 3_465 .
O15 Co2 O19 167.3(2) . .
O17 Co2 O19 89.6(2) . .
O13 Co2 O19 91.2(2) . .
O15 Co2 O20 174.9(2) 3_465 .
O15 Co2 O20 106.2(2) . .
O17 Co2 O20 84.6(2) . .
O13 Co2 O20 85.8(2) . .
O19 Co2 O20 61.2(2) . .
O15 Co2 C52 144.4(3) 3_465 .
O15 Co2 C52 137.0(3) . .
O17 Co2 C52 86.7(3) . .
O13 Co2 C52 88.2(3) . .
O19 Co2 C52 30.4(3) . .
O20 Co2 C52 30.8(3) . .
O23 P1 O13 114.9(3) . .
O23 P1 O12 113.1(4) . .
O13 P1 O12 103.8(3) . .
O23 P1 C45 108.2(4) . .
O13 P1 C45 107.5(4) . .
O12 P1 C45 109.1(4) . .
O23 P1 Tb1 133.4(3) . .
O13 P1 Tb1 51.6(2) . .
O12 P1 Tb1 52.3(2) . .
C45 P1 Tb1 118.4(3) . .
O14 P2 O16 102.8(3) . .
O14 P2 O15 111.6(3) . .
O16 P2 O15 112.2(3) . .
O14 P2 C31 112.7(4) . .
O16 P2 C31 112.5(4) . .
O15 P2 C31 105.3(4) . .
O14 P2 Tb2 50.9(2) . .
O16 P2 Tb2 52.1(2) . .
O15 P2 Tb2 123.0(2) . .
C31 P2 Tb2 131.7(3) . .
O22 P3 O17 115.2(3) . .
O22 P3 O18 112.4(4) . .
O17 P3 O18 103.3(3) . .
O22 P3 C38 109.3(4) . .
O17 P3 C38 108.8(4) . .
O18 P3 C38 107.4(4) . .
O22 P3 Tb3 134.6(3) . .
O17 P3 Tb3 51.5(2) . .
O18 P3 Tb3 52.0(2) . .
C38 P3 Tb3 116.1(3) . .
C1 O1 Tb1 162.5(17) . .
C1 O2 Tb2 111.1(11) . .
C1 O1' Tb1 137.6(15) . .
C1 O2' Tb2 135.9(16) . .
C6 O3 Tb1 155.3(7) . .
C6 O4 Co1 118.6(6) . .
C11 O5 Tb1 134.5(6) . .
C11 O6 Tb2 149.8(6) . .
C16 O7 Tb2 140.0(6) . .
C16 O8 Tb3 141.4(6) . .
C21 O9 Tb2 144.1(7) . .
C21 O10 Tb3 137.3(7) . .
C26 O11 Co1 119.9(6) . 3_465
P1 O12 Co1 123.1(4) . .
P1 O12 Tb1 98.4(3) . .
Co1 O12 Tb1 108.3(3) . .
P1 O13 Co2 134.4(3) . .
P1 O13 Tb1 99.6(3) . .
Co2 O13 Tb1 126.0(3) . .
P2 O14 Tb3 135.4(3) . .
P2 O14 Tb2 101.0(3) . .
Tb3 O14 Tb2 116.6(2) . .
P2 O15 Co2 146.5(4) . 3_465
P2 O15 Co2 112.1(3) . .
Co2 O15 Co2 101.4(3) 3_465 .
P2 O16 Tb1 135.5(3) . .
P2 O16 Tb2 99.5(3) . .
Tb1 O16 Tb2 115.4(2) . .
P3 O17 Co2 134.7(4) . .
P3 O17 Tb3 99.2(3) . .
Co2 O17 Tb3 125.7(3) . .
P3 O18 Co1 124.6(4) . 3_465
P3 O18 Tb3 98.4(3) . .
Co1 O18 Tb3 110.6(3) 3_465 .
C52 O19 Co2 91.1(5) . .
C52 O20 Co2 87.3(5) . .
C52 O20 Tb2 145.8(6) . .
Co2 O20 Tb2 127.0(3) . .
C26 O21 Tb3 153.2(7) . .
P3 O22 Tb1 142.2(4) . 3_465
P1 O23 Tb3 142.4(4) . 3_465
O2' C1 O1 106.6(16) . .
O2' C1 O1' 126.7(17) . .
O1 C1 O1' 21.3(13) . .
O2' C1 O2 16.6(18) . .
O1 C1 O2 121.3(15) . .
O1' C1 O2 139.5(17) . .
O2' C1 C2 126.4(14) . .
O1 C1 C2 126.2(12) . .
O1' C1 C2 106.9(12) . .
O2 C1 C2 112.5(11) . .
C4' C2 C1 109.6(7) . .
C4' C2 C5 139.8(11) . .
C1 C2 C5 110.6(6) . .
C4' C2 C3' 109.9(7) . .
C1 C2 C3' 109.2(7) . .
C5 C2 C3' 54.6(9) . .
C4' C2 C3 54.9(10) . .
C1 C2 C3 109.4(7) . .
C5 C2 C3 109.2(7) . .
C3' C2 C3 58.1(9) . .
C4' C2 C5' 109.6(7) . .
C1 C2 C5' 109.2(7) . .
C5 C2 C5' 57.1(9) . .
C3' C2 C5' 109.3(7) . .
C3 C2 C5' 141.4(12) . .
C4' C2 C4 57.0(9) . .
C1 C2 C4 109.4(7) . .
C5 C2 C4 109.2(7) . .
C3' C2 C4 141.4(11) . .
C3 C2 C4 109.0(7) . .
C5' C2 C4 55.6(9) . .
C2 C3 H3A 109.5 . .
C2 C3 H3B 109.5 . .
H3A C3 H3B 109.5 . .
C2 C3 H3C 109.5 . .
H3A C3 H3C 109.5 . .
H3B C3 H3C 109.5 . .
C2 C4 H4A 109.5 . .
C2 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C2 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C2 C5 H5A 109.5 . .
C2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C2 C3' H3'A 109.5 . .
C2 C3' H3'B 109.5 . .
H3'A C3' H3'B 109.5 . .
C2 C3' H3'C 109.5 . .
H3'A C3' H3'C 109.5 . .
H3'B C3' H3'C 109.5 . .
C2 C4' H4'A 109.5 . .
C2 C4' H4'B 109.5 . .
H4'A C4' H4'B 109.5 . .
C2 C4' H4'C 109.5 . .
H4'A C4' H4'C 109.5 . .
H4'B C4' H4'C 109.5 . .
C2 C5' H5'A 109.5 . .
C2 C5' H5'B 109.5 . .
H5'A C5' H5'B 109.5 . .
C2 C5' H5'C 109.5 . .
H5'A C5' H5'C 109.5 . .
H5'B C5' H5'C 109.5 . .
O3 C6 O4 123.9(9) . .
O3 C6 C7 116.7(9) . .
O4 C6 C7 119.4(9) . .
C10 C7 C8 112.5(12) . .
C10 C7 C9 109.6(11) . .
C8 C7 C9 109.6(11) . .
C10 C7 C6 107.8(10) . .
C8 C7 C6 107.2(10) . .
C9 C7 C6 110.1(9) . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C7 C10 H10A 109.5 . .
C7 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C7 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
O5 C11 O6 123.3(8) . .
O5 C11 C12 123.3(7) . .
O6 C11 C12 113.2(7) . .
C14 C12 C15' 11(2) . .
C14 C12 C15 109.3(16) . .
C15' C12 C15 99.3(18) . .
C14 C12 C14' 100(2) . .
C15' C12 C14' 110.2(7) . .
C15 C12 C14' 119.6(17) . .
C14 C12 C13 110.2(8) . .
C15' C12 C13 119.8(17) . .
C15 C12 C13 110.1(8) . .
C14' C12 C13 11.4(19) . .
C14 C12 C13' 119.3(19) . .
C15' C12 C13' 109.9(7) . .
C15 C12 C13' 11.7(19) . .
C14' C12 C13' 110.0(7) . .
C13 C12 C13' 99.8(17) . .
C14 C12 C11 109.5(7) . .
C15' C12 C11 109.3(7) . .
C15 C12 C11 109.2(7) . .
C14' C12 C11 108.7(7) . .
C13 C12 C11 108.6(7) . .
C13' C12 C11 108.8(7) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C12 C13' H13D 109.5 . .
C12 C13' H13E 109.5 . .
H13D C13' H13E 109.5 . .
C12 C13' H13F 109.5 . .
H13D C13' H13F 109.5 . .
H13E C13' H13F 109.5 . .
C12 C14' H14D 109.5 . .
C12 C14' H14E 109.5 . .
H14D C14' H14E 109.5 . .
C12 C14' H14F 109.5 . .
H14D C14' H14F 109.5 . .
H14E C14' H14F 109.5 . .
C12 C15' H15D 109.5 . .
C12 C15' H15E 109.5 . .
H15D C15' H15E 109.5 . .
C12 C15' H15F 109.5 . .
H15D C15' H15F 109.5 . .
H15E C15' H15F 109.5 . .
O8 C16 O7 125.1(9) . .
O8 C16 C17 117.0(8) . .
O7 C16 C17 117.7(8) . .
C18 C17 C19 104.8(15) . .
C18 C17 C20 114.1(18) . .
C19 C17 C20 108(2) . .
C18 C17 C20' 102.3(17) . .
C19 C17 C20' 119(3) . .
C20 C17 C20' 14(3) . .
C18 C17 C19' 116.5(17) . .
C19 C17 C19' 12(2) . .
C20 C17 C19' 100(2) . .
C20' C17 C19' 113(2) . .
C18 C17 C16 110.0(8) . .
C19 C17 C16 109(2) . .
C20 C17 C16 111(2) . .
C20' C17 C16 110(2) . .
C19' C17 C16 104.4(19) . .
C17 C18 H18A 109.5 . .
C17 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C17 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C17 C19 H19A 109.5 . .
C17 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C17 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C17 C20 H20A 109.5 . .
C17 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
C17 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C17 C19' H19D 109.5 . .
C17 C19' H19E 109.5 . .
H19D C19' H19E 109.5 . .
C17 C19' H19F 109.5 . .
H19D C19' H19F 109.5 . .
H19E C19' H19F 109.5 . .
C17 C20' H20D 109.5 . .
C17 C20' H20E 109.5 . .
H20D C20' H20E 109.5 . .
C17 C20' H20F 109.5 . .
H20D C20' H20F 109.5 . .
H20E C20' H20F 109.5 . .
O10 C21 O9 123.6(9) . .
O10 C21 C22 119.3(8) . .
O9 C21 C22 116.9(8) . .
C24 C22 C23 110.3(7) . .
C24 C22 C21 109.1(6) . .
C23 C22 C21 109.7(7) . .
C24 C22 C25' 123.3(13) . .
C23 C22 C25' 93.4(12) . .
C21 C22 C25' 109.7(6) . .
C24 C22 C23' 94.4(12) . .
C23 C22 C23' 17.9(13) . .
C21 C22 C23' 109.4(7) . .
C25' C22 C23' 109.5(7) . .
C24 C22 C24' 16.8(13) . .
C23 C22 C24' 124.2(12) . .
C21 C22 C24' 108.8(6) . .
C25' C22 C24' 109.7(7) . .
C23' C22 C24' 109.7(7) . .
C24 C22 C25 109.6(6) . .
C23 C22 C25 109.4(7) . .
C21 C22 C25 108.7(6) . .
C25' C22 C25 17.3(13) . .
C23' C22 C25 124.3(12) . .
C24' C22 C25 94.5(12) . .
C22 C23 H23A 109.5 . .
C22 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C22 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
C22 C24 H24A 109.5 . .
C22 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
C22 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C22 C25 H25A 109.5 . .
C22 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C22 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C22 C23' H23D 109.5 . .
C22 C23' H23E 109.5 . .
H23D C23' H23E 109.5 . .
C22 C23' H23F 109.5 . .
H23D C23' H23F 109.5 . .
H23E C23' H23F 109.5 . .
C22 C24' H24D 109.5 . .
C22 C24' H24E 109.5 . .
H24D C24' H24E 109.5 . .
C22 C24' H24F 109.5 . .
H24D C24' H24F 109.5 . .
H24E C24' H24F 109.5 . .
C22 C25' H25D 109.5 . .
C22 C25' H25E 109.5 . .
H25D C25' H25E 109.5 . .
C22 C25' H25F 109.5 . .
H25D C25' H25F 109.5 . .
H25E C25' H25F 109.5 . .
O11 C26 O21 124.5(9) . .
O11 C26 C27 119.8(7) . .
O21 C26 C27 115.7(7) . .
C29 C27 C28 110.2(7) . .
C29 C27 C30' 89.2(11) . .
C28 C27 C30' 124.9(10) . .
C29 C27 C28' 125.9(11) . .
C28 C27 C28' 19.3(9) . .
C30' C27 C28' 110.0(7) . .
C29 C27 C29' 21.8(10) . .
C28 C27 C29' 91.3(10) . .
C30' C27 C29' 109.4(7) . .
C28' C27 C29' 109.1(7) . .
C29 C27 C30 109.2(7) . .
C28 C27 C30 109.0(7) . .
C30' C27 C30 21.4(10) . .
C28' C27 C30 91.7(10) . .
C29' C27 C30 127.7(11) . .
C29 C27 C26 109.8(7) . .
C28 C27 C26 110.4(7) . .
C30' C27 C26 110.1(7) . .
C28' C27 C26 109.7(7) . .
C29' C27 C26 108.6(7) . .
C30 C27 C26 108.3(7) . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C27 C30 H30A 109.5 . .
C27 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C27 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C27 C28' H28D 109.5 . .
C27 C28' H28E 109.5 . .
H28D C28' H28E 109.5 . .
C27 C28' H28F 109.5 . .
H28D C28' H28F 109.5 . .
H28E C28' H28F 109.5 . .
C27 C29' H29D 109.5 . .
C27 C29' H29E 109.5 . .
H29D C29' H29E 109.5 . .
C27 C29' H29F 109.5 . .
H29D C29' H29F 109.5 . .
H29E C29' H29F 109.5 . .
C27 C30' H30D 109.5 . .
C27 C30' H30E 109.5 . .
H30D C30' H30E 109.5 . .
C27 C30' H30F 109.5 . .
H30D C30' H30F 109.5 . .
H30E C30' H30F 109.5 . .
C33' C31 C33 2(2) . .
C33' C31 P2 118.9(11) . .
C33 C31 P2 118.9(11) . .
C33' C31 H31A 109.0 . .
C33 C31 H31A 107.6 . .
P2 C31 H31A 107.6 . .
C33' C31 H31B 106.2 . .
C33 C31 H31B 107.6 . .
P2 C31 H31B 107.6 . .
H31A C31 H31B 107.0 . .
C33 C32 C37 120.0 . .
C33 C32 H32A 120.0 . .
C37 C32 H32A 120.0 . .
C32 C33 C34 120.0 . .
C32 C33 C31 121.1(17) . .
C34 C33 C31 118.9(17) . .
C35 C34 C33 120.0 . .
C35 C34 H34A 120.0 . .
C33 C34 H34A 120.0 . .
C34 C35 C36 120.0 . .
C34 C35 H35A 120.0 . .
C36 C35 H35A 120.0 . .
C37 C36 C35 120.0 . .
C37 C36 H36A 120.0 . .
C35 C36 H36A 120.0 . .
C36 C37 C32 120.0 . .
C36 C37 H37A 120.0 . .
C32 C37 H37A 120.0 . .
C33' C32' C37' 120.0 . .
C33' C32' H32B 120.0 . .
C37' C32' H32B 120.0 . .
C34' C33' C32' 120.0 . .
C34' C33' C31 120.3(17) . .
C32' C33' C31 119.5(17) . .
C33' C34' C35' 120.0 . .
C33' C34' H34B 120.0 . .
C35' C34' H34B 120.0 . .
C34' C35' C36' 120.0 . .
C34' C35' H35B 120.0 . .
C36' C35' H35B 120.0 . .
C37' C36' C35' 120.0 . .
C37' C36' H36B 120.0 . .
C35' C36' H36B 120.0 . .
C36' C37' C32' 120.0 . .
C36' C37' H37B 120.0 . .
C32' C37' H37B 120.0 . .
C40 C38 C40' 7(2) . .
C40 C38 P3 113.8(13) . .
C40' C38 P3 113.5(13) . .
C40 C38 H38A 108.8 . .
C40' C38 H38A 102.7 . .
P3 C38 H38A 108.8 . .
C40 C38 H38B 108.8 . .
C40' C38 H38B 114.9 . .
P3 C38 H38B 108.8 . .
H38A C38 H38B 107.7 . .
C40 C39 C44 120.0 . .
C40 C39 H39A 120.0 . .
C44 C39 H39A 120.0 . .
C41 C40 C39 120.0 . .
C41 C40 C38 119.2(17) . .
C39 C40 C38 120.7(17) . .
C40 C41 C42 120.0 . .
C40 C41 H41A 120.0 . .
C42 C41 H41A 120.0 . .
C41 C42 C43 120.0 . .
C41 C42 H42A 120.0 . .
C43 C42 H42A 120.0 . .
C42 C43 C44 120.0 . .
C42 C43 H43A 120.0 . .
C44 C43 H43A 120.0 . .
C43 C44 C39 120.0 . .
C43 C44 H44A 120.0 . .
C39 C44 H44A 120.0 . .
C40' C39' C44' 120.0 . .
C40' C39' H39B 120.0 . .
C44' C39' H39B 120.0 . .
C41' C40' C39' 120.0 . .
C41' C40' C38 120.5(16) . .
C39' C40' C38 119.5(16) . .
C40' C41' C42' 120.0 . .
C40' C41' H41B 120.0 . .
C42' C41' H41B 120.0 . .
C43' C42' C41' 120.0 . .
C43' C42' H42B 120.0 . .
C41' C42' H42B 120.0 . .
C42' C43' C44' 120.0 . .
C42' C43' H43B 120.0 . .
C44' C43' H43B 120.0 . .
C43' C44' C39' 120.0 . .
C43' C44' H44B 120.0 . .
C39' C44' H44B 120.0 . .
C48' C45 C48 9.5(14) . .
C48' C45 P1 120.2(10) . .
C48 C45 P1 113.6(9) . .
C48' C45 H45A 99.7 . .
C48 C45 H45A 108.8 . .
P1 C45 H45A 108.8 . .
C48' C45 H45B 110.7 . .
C48 C45 H45B 108.8 . .
P1 C45 H45B 108.8 . .
H45A C45 H45B 107.7 . .
C47 C46 C51 120.0 . .
C47 C46 H46A 120.0 . .
C51 C46 H46A 120.0 . .
C46 C47 C48 120.0 . .
C46 C47 H47A 120.0 . .
C48 C47 H47A 120.0 . .
C49 C48 C47 120.0 . .
C49 C48 C45 123.7(11) . .
C47 C48 C45 116.2(11) . .
C48 C49 C50 120.0 . .
C48 C49 H49A 120.0 . .
C50 C49 H49A 120.0 . .
C51 C50 C49 120.0 . .
C51 C50 H50A 120.0 . .
C49 C50 H50A 120.0 . .
C50 C51 C46 120.0 . .
C50 C51 H51A 120.0 . .
C46 C51 H51A 120.0 . .
C47' C46' C51' 120.0 . .
C47' C46' H46B 120.0 . .
C51' C46' H46B 120.0 . .
C46' C47' C48' 120.0 . .
C46' C47' H47B 120.0 . .
C48' C47' H47B 120.0 . .
C49' C48' C47' 120.0 . .
C49' C48' C45 119.7(12) . .
C47' C48' C45 120.3(12) . .
C48' C49' C50' 120.0 . .
C48' C49' H49B 120.0 . .
C50' C49' H49B 120.0 . .
C49' C50' C51' 120.0 . .
C49' C50' H50B 120.0 . .
C51' C50' H50B 120.0 . .
C50' C51' C46' 120.0 . .
C50' C51' H51B 120.0 . .
C46' C51' H51B 120.0 . .
O19 C52 O20 120.5(8) . .
O19 C52 C53 119.3(8) . .
O20 C52 C53 120.3(8) . .
O19 C52 Co2 58.5(4) . .
O20 C52 Co2 61.9(4) . .
C53 C52 Co2 177.3(6) . .
C57 C53 C52 103.3(8) . .
C57 C53 C58 115.2(7) . .
C52 C53 C58 103.0(8) . .
C57 C53 C56 115.5(7) . .
C52 C53 C56 102.5(8) . .
C58 C53 C56 114.7(7) . .
C54 N1 Tb2 158.2(9) . .
N1 C54 C55 179.6(14) . .
C54 C55 H55A 109.5 . .
C54 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C54 C55 H55C 109.5 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C53 C56 H56A 109.5 . .
C53 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C53 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
C53 C57 H57A 109.5 . .
C53 C57 H57B 109.5 . .
H57A C57 H57B 109.5 . .
C53 C57 H57C 109.5 . .
H57A C57 H57C 109.5 . .
H57B C57 H57C 109.5 . .
C53 C58 H58A 109.5 . .
C53 C58 H58B 109.5 . .
H58A C58 H58B 109.5 . .
C53 C58 H58C 109.5 . .
H58A C58 H58C 109.5 . .
H58B C58 H58C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1 2.20(2) .
Tb1 O22 2.262(6) 3_465
Tb1 O3 2.275(7) .
Tb1 O16 2.286(6) .
Tb1 O1' 2.31(3) .
Tb1 O5 2.325(7) .
Tb1 O13 2.486(6) .
Tb1 O12 2.500(6) .
Tb1 P1 3.127(2) .
Tb2 O6 2.265(7) .
Tb2 O7 2.301(6) .
Tb2 O2' 2.30(3) .
Tb2 O9 2.331(8) .
Tb2 O20 2.406(6) .
Tb2 O2 2.48(3) .
Tb2 O14 2.509(6) .
Tb2 O16 2.541(6) .
Tb2 N1 2.579(8) .
Tb2 P2 3.175(2) .
Tb3 O10 2.269(8) .
Tb3 O23 2.270(6) 3_465
Tb3 O21 2.277(6) .
Tb3 O8 2.298(7) .
Tb3 O14 2.304(6) .
Tb3 O17 2.459(6) .
Tb3 O18 2.469(6) .
Tb3 P3 3.101(2) .
Co1 O11 1.960(7) 3_465
Co1 O4 1.969(7) .
Co1 O18 1.983(6) 3_465
Co1 O12 1.999(6) .
Co2 O15 2.033(6) 3_465
Co2 O15 2.074(6) .
Co2 O17 2.084(6) .
Co2 O13 2.086(5) .
Co2 O19 2.112(6) .
Co2 O20 2.187(6) .
Co2 C52 2.476(9) .
P1 O23 1.513(6) .
P1 O13 1.529(6) .
P1 O12 1.547(6) .
P1 C45 1.794(9) .
P2 O14 1.523(6) .
P2 O16 1.530(6) .
P2 O15 1.534(6) .
P2 C31 1.791(10) .
P3 O22 1.505(6) .
P3 O17 1.537(6) .
P3 O18 1.550(6) .
P3 C38 1.791(9) .
O1 C1 1.22(2) .
O2 C1 1.37(3) .
O1' C1 1.31(3) .
O2' C1 1.15(3) .
O3 C6 1.239(11) .
O4 C6 1.252(12) .
O5 C11 1.246(11) .
O6 C11 1.250(11) .
O7 C16 1.261(12) .
O8 C16 1.246(12) .
O9 C21 1.249(12) .
O10 C21 1.245(12) .
O11 C26 1.235(11) .
O11 Co1 1.960(7) 3_465
O15 Co2 2.033(6) 3_465
O18 Co1 1.983(6) 3_465
O19 C52 1.251(11) .
O20 C52 1.270(11) .
O21 C26 1.269(11) .
O22 Tb1 2.262(6) 3_465
O23 Tb3 2.270(6) 3_465
C1 C2 1.510(8) .
C2 C4' 1.509(9) .
C2 C5 1.511(10) .
C2 C3' 1.513(9) .
C2 C3 1.517(8) .
C2 C5' 1.517(9) .
C2 C4 1.518(10) .
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 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C3' H3'A 0.9800 .
C3' H3'B 0.9800 .
C3' H3'C 0.9800 .
C4' H4'A 0.9800 .
C4' H4'B 0.9800 .
C4' H4'C 0.9800 .
C5' H5'A 0.9800 .
C5' H5'B 0.9800 .
C5' H5'C 0.9800 .
C6 C7 1.531(14) .
C7 C10 1.504(18) .
C7 C8 1.516(18) .
C7 C9 1.518(15) .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 C12 1.526(8) .
C12 C14 1.519(9) .
C12 C15' 1.522(9) .
C12 C15 1.522(9) .
C12 C14' 1.523(7) .
C12 C13 1.524(7) .
C12 C13' 1.526(9) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C13' H13D 0.9800 .
C13' H13E 0.9800 .
C13' H13F 0.9800 .
C14' H14D 0.9800 .
C14' H14E 0.9800 .
C14' H14F 0.9800 .
C15' H15D 0.9800 .
C15' H15E 0.9800 .
C15' H15F 0.9800 .
C16 C17 1.536(13) .
C17 C18 1.531(9) .
C17 C19 1.535(10) .
C17 C20 1.535(10) .
C17 C20' 1.535(10) .
C17 C19' 1.535(10) .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 H20A 0.9800 .
C20 H20B 0.9800 .
C20 H20C 0.9800 .
C19' H19D 0.9800 .
C19' H19E 0.9800 .
C19' H19F 0.9800 .
C20' H20D 0.9800 .
C20' H20E 0.9800 .
C20' H20F 0.9800 .
C21 C22 1.524(8) .
C22 C24 1.524(7) .
C22 C23 1.524(7) .
C22 C25' 1.526(6) .
C22 C23' 1.529(8) .
C22 C24' 1.529(8) .
C22 C25 1.534(8) .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C23' H23D 0.9800 .
C23' H23E 0.9800 .
C23' H23F 0.9800 .
C24' H24D 0.9800 .
C24' H24E 0.9800 .
C24' H24F 0.9800 .
C25' H25D 0.9800 .
C25' H25E 0.9800 .
C25' H25F 0.9800 .
C26 C27 1.537(13) .
C27 C29 1.512(9) .
C27 C28 1.513(9) .
C27 C30' 1.513(7) .
C27 C28' 1.517(9) .
C27 C29' 1.525(9) .
C27 C30 1.527(7) .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C28' H28D 0.9800 .
C28' H28E 0.9800 .
C28' H28F 0.9800 .
C29' H29D 0.9800 .
C29' H29E 0.9800 .
C29' H29F 0.9800 .
C30' H30D 0.9800 .
C30' H30E 0.9800 .
C30' H30F 0.9800 .
C31 C33' 1.50(2) .
C31 C33 1.51(2) .
C31 H31A 0.9900 .
C31 H31B 0.9900 .
C32 C33 1.3900 .
C32 C37 1.3900 .
C32 H32A 0.9500 .
C33 C34 1.3900 .
C34 C35 1.3900 .
C34 H34A 0.9500 .
C35 C36 1.3900 .
C35 H35A 0.9500 .
C36 C37 1.3900 .
C36 H36A 0.9500 .
C37 H37A 0.9500 .
C32' C33' 1.3900 .
C32' C37' 1.3900 .
C32' H32B 0.9500 .
C33' C34' 1.3900 .
C34' C35' 1.3900 .
C34' H34B 0.9500 .
C35' C36' 1.3900 .
C35' H35B 0.9500 .
C36' C37' 1.3900 .
C36' H36B 0.9500 .
C37' H37B 0.9500 .
C38 C40 1.50(2) .
C38 C40' 1.55(2) .
C38 H38A 0.9900 .
C38 H38B 0.9900 .
C39 C40 1.3900 .
C39 C44 1.3900 .
C39 H39A 0.9500 .
C40 C41 1.3900 .
C41 C42 1.3900 .
C41 H41A 0.9500 .
C42 C43 1.3900 .
C42 H42A 0.9500 .
C43 C44 1.3900 .
C43 H43A 0.9500 .
C44 H44A 0.9500 .
C39' C40' 1.3900 .
C39' C44' 1.3900 .
C39' H39B 0.9500 .
C40' C41' 1.3900 .
C41' C42' 1.3900 .
C41' H41B 0.9500 .
C42' C43' 1.3900 .
C42' H42B 0.9500 .
C43' C44' 1.3900 .
C43' H43B 0.9500 .
C44' H44B 0.9500 .
C45 C48' 1.446(17) .
C45 C48 1.600(17) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C46 C47 1.3900 .
C46 C51 1.3900 .
C46 H46A 0.9500 .
C47 C48 1.3900 .
C47 H47A 0.9500 .
C48 C49 1.3900 .
C49 C50 1.3900 .
C49 H49A 0.9500 .
C50 C51 1.3900 .
C50 H50A 0.9500 .
C51 H51A 0.9500 .
C46' C47' 1.3900 .
C46' C51' 1.3900 .
C46' H46B 0.9500 .
C47' C48' 1.3900 .
C47' H47B 0.9500 .
C48' C49' 1.3900 .
C49' C50' 1.3900 .
C49' H49B 0.9500 .
C50' C51' 1.3900 .
C50' H50B 0.9500 .
C51' H51B 0.9500 .
C52 C53 1.509(8) .
C53 C57 1.502(11) .
C53 C58 1.509(11) .
C53 C56 1.511(8) .
N1 C54 1.124(13) .
C54 C55 1.463(16) .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 H57A 0.9800 .
C57 H57B 0.9800 .
C57 H57C 0.9800 .
C58 H58A 0.9800 .
C58 H58B 0.9800 .
C58 H58C 0.9800 .
