#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:10:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179955 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/50/7025041.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_7025041
loop_
_publ_author_name
'Long, Jérôme'
'Chamoreau, Lise-Marie'
'Marvaud, Valérie'
_publ_section_title
;
 Heterotrimetallic 3d-4d-4f decanuclear metal-capped square showing
 single-molecule magnet behavior.
;
_journal_issue                   9
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2188
_journal_page_last               2190
_journal_paper_doi               10.1039/b924644b
_journal_volume                  39
_journal_year                    2010
_chemical_formula_moiety
'C88 H104 Mo2 N24 Ni2 O32 Tb4, C8 Mo1 N8, 19 (H2 O)'
_chemical_formula_sum            'C96 H142 Mo3 N32 Ni4 O51 Tb4'
_chemical_formula_weight         3718.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 108.027(9)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   24.508(3)
_cell_length_b                   15.0896(19)
_cell_length_c                   19.2163(19)
_cell_measurement_reflns_used    86
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      19.5
_cell_measurement_theta_min      3.5
_cell_volume                     6757.6(14)
_computing_cell_refinement
'Dirax/lsq (Duisenberg & Schreurs, 1989-2000)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'EvalCCD (Duisenberg & Schreurs 1990-2000)'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 1999)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Giacovazzo et al, 1993)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.1007
_diffrn_reflns_av_sigmaI/netI    0.1206
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            97820
_diffrn_reflns_theta_full        30.01
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_min         2.23
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.970
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.828
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate-like
_exptl_crystal_F_000             3696
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.675
_refine_diff_density_min         -2.877
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     832
_refine_ls_number_reflns         19657
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.987
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0748P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1174
_refine_ls_wR_factor_ref         0.1471
_reflns_number_gt                10833
_reflns_number_total             19657
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b924644b.txt
_cod_data_source_block           jl1362
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7025041
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Mo1 Mo 0.86417(2) 0.13220(3) 0.96394(3) 0.01704(12) Uani 1 1 d . . .
Tb1 Tb 0.907340(13) -0.219219(19) 0.878766(15) 0.01915(8) Uani 1 1 d . . .
Tb2 Tb 0.653004(13) 0.10893(2) 0.722470(16) 0.02486(9) Uani 1 1 d . A .
Ni1 Ni 0.88820(4) -0.43743(5) 0.82473(4) 0.02300(18) Uani 1 1 d . . .
Ni2 Ni 0.57872(4) -0.04011(6) 0.59082(5) 0.0327(2) Uani 1 1 d . A .
O1 O 0.90848(19) -0.2626(3) 1.0145(2) 0.0249(10) Uani 1 1 d . . .
O2 O 0.84381(19) -0.1591(3) 0.7511(2) 0.0278(10) Uani 1 1 d . . .
O3 O 0.91397(19) -0.3717(3) 0.9117(2) 0.0240(10) Uani 1 1 d . . .
O4 O 0.86534(18) -0.3257(3) 0.7843(2) 0.0222(9) Uani 1 1 d . . .
O5 O 0.5547(2) 0.1678(4) 0.7397(3) 0.0436(13) Uani 1 1 d . . .
O6 O 0.56548(18) 0.0293(3) 0.6639(2) 0.0326(11) Uani 1 1 d . . .
O7 O 0.73071(19) 0.1358(3) 0.6596(2) 0.0305(11) Uani 1 1 d . . .
O8 O 0.64565(18) 0.0277(3) 0.6119(2) 0.0299(11) Uani 1 1 d . . .
N1 N 0.9999(2) 0.1958(4) 1.0281(3) 0.0260(12) Uani 1 1 d . . .
N2 N 0.7509(2) 0.1029(4) 0.8149(3) 0.0317(13) Uani 1 1 d . . .
N3 N 0.8860(3) 0.2642(4) 1.1098(3) 0.0361(14) Uani 1 1 d . . .
N4 N 0.9255(2) 0.0204(4) 1.1191(3) 0.0304(13) Uani 1 1 d . . .
N5 N 0.7481(3) 0.0874(6) 1.0120(4) 0.071(3) Uani 1 1 d . . .
N6 N 0.8781(2) -0.0794(4) 0.9243(3) 0.0290(13) Uani 1 1 d . . .
N7 N 0.8146(3) 0.3282(4) 0.8925(3) 0.0438(16) Uani 1 1 d . . .
N8 N 0.9185(3) 0.1261(4) 0.8242(3) 0.0394(15) Uani 1 1 d . . .
N9 N 0.9168(2) -0.5454(3) 0.8672(3) 0.0293(13) Uani 1 1 d . . .
N10 N 0.8552(2) -0.5013(4) 0.7394(3) 0.0284(13) Uani 1 1 d . . .
N11 N 0.5115(3) -0.1068(4) 0.5736(4) 0.0463(17) Uani 1 1 d D . .
N12 N 0.5936(3) -0.1073(5) 0.5174(4) 0.0522(19) Uani 1 1 d D . .
C1 C 0.9521(3) 0.1738(4) 1.0000(3) 0.0205(13) Uani 1 1 d . . .
C2 C 0.7908(3) 0.1105(4) 0.8667(4) 0.0271(14) Uani 1 1 d . A .
C3 C 0.8746(3) 0.2205(4) 1.0580(4) 0.0248(14) Uani 1 1 d . . .
C4 C 0.9030(3) 0.0574(4) 1.0642(3) 0.0234(13) Uani 1 1 d . . .
C5 C 0.7891(3) 0.1036(5) 0.9967(4) 0.0338(16) Uani 1 1 d . . .
C6 C 0.8733(3) -0.0054(4) 0.9397(3) 0.0245(14) Uani 1 1 d . . .
C7 C 0.8343(3) 0.2620(4) 0.9195(4) 0.0253(14) Uani 1 1 d . . .
C8 C 0.8986(3) 0.1323(4) 0.8725(3) 0.0246(14) Uani 1 1 d . . .
C9 C 0.9212(4) -0.2004(5) 1.0738(4) 0.046(2) Uani 1 1 d . . .
H9A H 0.8936 -0.2064 1.0996 0.069 Uiso 1 1 calc R . .
H9B H 0.9197 -0.1413 1.0549 0.069 Uiso 1 1 calc R . .
H9C H 0.9589 -0.2119 1.1067 0.069 Uiso 1 1 calc R . .
C10 C 0.9184(3) -0.3520(4) 1.0357(3) 0.0251(14) Uani 1 1 d . . .
C11 C 0.9199(3) -0.4085(4) 0.9784(3) 0.0226(13) Uani 1 1 d . . .
C12 C 0.9295(3) -0.5012(4) 0.9927(3) 0.0247(14) Uani 1 1 d . . .
C13 C 0.9377(3) -0.5324(5) 1.0656(4) 0.0363(17) Uani 1 1 d . . .
H13 H 0.9449 -0.5921 1.0765 0.044 Uiso 1 1 calc R . .
C14 C 0.9350(3) -0.4739(5) 1.1198(4) 0.0396(18) Uani 1 1 d . . .
H14 H 0.9396 -0.4951 1.1666 0.047 Uiso 1 1 calc R . .
C15 C 0.9257(3) -0.3839(5) 1.1055(4) 0.0302(15) Uani 1 1 d . . .
H15 H 0.9243 -0.3453 1.1427 0.036 Uiso 1 1 calc R . .
C16 C 0.9312(3) -0.5637(4) 0.9355(4) 0.0300(15) Uani 1 1 d . . .
H16 H 0.9437 -0.6210 0.9497 0.036 Uiso 1 1 calc R . .
C17 C 0.9190(3) -0.6135(4) 0.8116(4) 0.0385(18) Uani 1 1 d . . .
H17A H 0.9202 -0.6728 0.8316 0.046 Uiso 1 1 calc R . .
H17B H 0.9525 -0.6049 0.7957 0.046 Uiso 1 1 calc R . .
C18 C 0.8640(3) -0.5995(5) 0.7483(4) 0.0376(18) Uani 1 1 d . . .
H18A H 0.8677 -0.6254 0.7038 0.045 Uiso 1 1 calc R . .
H18B H 0.8317 -0.6269 0.7590 0.045 Uiso 1 1 calc R . .
C19 C 0.8221(3) -0.4694(5) 0.6786(4) 0.0347(17) Uani 1 1 d . . .
H19 H 0.8051 -0.5095 0.6415 0.042 Uiso 1 1 calc R . .
C20 C 0.8092(3) -0.3766(5) 0.6635(4) 0.0355(17) Uani 1 1 d . . .
C21 C 0.8318(3) -0.3092(4) 0.7154(3) 0.0251(14) Uani 1 1 d . . .
C22 C 0.8196(3) -0.2189(5) 0.6955(3) 0.0312(16) Uani 1 1 d . . .
C23 C 0.7859(4) -0.1965(6) 0.6257(4) 0.057(2) Uani 1 1 d . . .
H23 H 0.7772 -0.1375 0.6131 0.068 Uiso 1 1 calc R . .
C24 C 0.7649(5) -0.2634(7) 0.5745(5) 0.091(4) Uani 1 1 d . . .
H24 H 0.7431 -0.2483 0.5271 0.109 Uiso 1 1 calc R . .
C25 C 0.7758(5) -0.3526(6) 0.5926(5) 0.069(3) Uani 1 1 d . . .
H25 H 0.7610 -0.3962 0.5577 0.083 Uiso 1 1 calc R . .
C26 C 0.8251(3) -0.0672(4) 0.7360(4) 0.0383(18) Uani 1 1 d . . .
H26A H 0.8385 -0.0443 0.6977 0.057 Uiso 1 1 calc R . .
H26B H 0.8405 -0.0323 0.7795 0.057 Uiso 1 1 calc R . .
H26C H 0.7839 -0.0648 0.7210 0.057 Uiso 1 1 calc R . .
C27A C 0.5578(9) 0.2507(13) 0.7876(11) 0.053(5) Uiso 0.50 1 d P A 1
H27A H 0.5343 0.2967 0.7588 0.080 Uiso 0.50 1 calc PR A 1
H27B H 0.5968 0.2708 0.8058 0.080 Uiso 0.50 1 calc PR A 1
H27C H 0.5441 0.2363 0.8279 0.080 Uiso 0.50 1 calc PR A 1
C27B C 0.5337(8) 0.2500(12) 0.7577(11) 0.048(4) Uiso 0.50 1 d P A 2
H27D H 0.4985 0.2648 0.7206 0.071 Uiso 0.50 1 calc PR A 2
H27E H 0.5615 0.2957 0.7603 0.071 Uiso 0.50 1 calc PR A 2
H27F H 0.5269 0.2449 0.8041 0.071 Uiso 0.50 1 calc PR A 2
C28 C 0.5081(3) 0.1097(6) 0.7201(4) 0.048(2) Uani 1 1 d . A .
C29 C 0.5147(3) 0.0375(6) 0.6778(4) 0.0410(19) Uani 1 1 d . A .
C30 C 0.4688(3) -0.0232(7) 0.6504(5) 0.053(2) Uani 1 1 d . . .
C31 C 0.4181(4) -0.0102(10) 0.6705(6) 0.082(4) Uani 1 1 d . A .
H31 H 0.3870 -0.0479 0.6514 0.099 Uiso 1 1 calc R . .
C32 C 0.4137(4) 0.0552(9) 0.7161(6) 0.080(4) Uani 1 1 d . . .
H32 H 0.3817 0.0589 0.7320 0.096 Uiso 1 1 calc R A .
C33 C 0.4582(4) 0.1181(7) 0.7394(5) 0.065(3) Uani 1 1 d . A .
H33 H 0.4541 0.1657 0.7681 0.078 Uiso 1 1 calc R . .
C34 C 0.4707(3) -0.0933(6) 0.6015(5) 0.053(2) Uani 1 1 d . A .
H34 H 0.4399 -0.1325 0.5887 0.064 Uiso 1 1 calc R . .
C35A C 0.5032(10) -0.160(2) 0.5051(15) 0.058(9) Uiso 0.30 1 d PD A 1
H35A H 0.4847 -0.1234 0.4628 0.070 Uiso 0.30 1 calc PR A 1
H35B H 0.4782 -0.2099 0.5050 0.070 Uiso 0.30 1 calc PR A 1
C36A C 0.5627(10) -0.1956(18) 0.4990(16) 0.041(7) Uiso 0.30 1 d PD A 1
H36A H 0.5796 -0.2412 0.5348 0.049 Uiso 0.30 1 calc PR A 1
H36B H 0.5600 -0.2161 0.4502 0.049 Uiso 0.30 1 calc PR A 1
C35B C 0.5116(7) -0.1875(11) 0.5317(10) 0.076(5) Uiso 0.70 1 d P A 2
H35C H 0.5311 -0.2350 0.5639 0.091 Uiso 0.70 1 calc PR A 2
H35D H 0.4726 -0.2061 0.5064 0.091 Uiso 0.70 1 calc PR A 2
C36B C 0.5416(6) -0.1667(10) 0.4794(7) 0.054(3) Uiso 0.70 1 d P A 2
H36C H 0.5160 -0.1360 0.4376 0.064 Uiso 0.70 1 calc PR A 2
H36D H 0.5545 -0.2208 0.4622 0.064 Uiso 0.70 1 calc PR A 2
C37 C 0.6357(4) -0.0973(5) 0.4917(4) 0.046(2) Uani 1 1 d . A .
H37 H 0.6361 -0.1331 0.4524 0.055 Uiso 1 1 calc R . .
C38 C 0.6827(3) -0.0353(5) 0.5182(4) 0.0341(16) Uani 1 1 d . . .
C39 C 0.6855(3) 0.0233(4) 0.5777(3) 0.0262(14) Uani 1 1 d . A .
C40 C 0.7330(3) 0.0803(5) 0.6018(3) 0.0294(15) Uani 1 1 d . A .
C41 C 0.7775(3) 0.0801(5) 0.5700(4) 0.0407(19) Uani 1 1 d . . .
H41 H 0.8088 0.1179 0.5869 0.049 Uiso 1 1 calc R A .
C42 C 0.7735(4) 0.0209(6) 0.5116(4) 0.045(2) Uani 1 1 d . A .
H42 H 0.8026 0.0202 0.4900 0.054 Uiso 1 1 calc R . .
C43 C 0.7281(4) -0.0350(5) 0.4862(4) 0.0410(19) Uani 1 1 d . A .
H43 H 0.7267 -0.0732 0.4477 0.049 Uiso 1 1 calc R . .
C44 C 0.7773(3) 0.2008(5) 0.6855(4) 0.044(2) Uani 1 1 d . A .
H44A H 0.7716 0.2347 0.7249 0.066 Uiso 1 1 calc R . .
H44B H 0.7774 0.2399 0.6460 0.066 Uiso 1 1 calc R . .
H44C H 0.8134 0.1704 0.7023 0.066 Uiso 1 1 calc R . .
O1W O 0.9523(2) -0.0861(3) 0.8363(3) 0.0322(11) Uani 1 1 d . . .
O2W O 0.9813(2) -0.2668(3) 0.8262(2) 0.0305(11) Uani 1 1 d . . .
O3W O 0.8096(2) -0.2355(3) 0.8777(3) 0.0355(12) Uani 1 1 d . . .
O4W O 0.6805(2) -0.0424(3) 0.7549(3) 0.0416(13) Uani 1 1 d . . .
O5W O 0.6458(3) 0.0915(4) 0.8448(3) 0.0601(17) Uani 1 1 d . . .
O6W O 0.6752(3) 0.2570(4) 0.7654(3) 0.0545(16) Uani 1 1 d . . .
O7W O 0.6118(2) 0.2107(3) 0.6238(3) 0.0393(12) Uani 1 1 d . . .
Mo2 Mo 0.54144(5) -0.49492(9) 0.52848(6) 0.0260(3) Uani 0.50 1 d P . .
N45 N 0.5170(6) -0.6684(10) 0.6206(9) 0.050(4) Uiso 0.50 1 d P . .
C45 C 0.5275(7) -0.6061(12) 0.5902(10) 0.040(4) Uiso 0.50 1 d P . .
N46 N 0.5662(5) -0.6505(8) 0.4204(6) 0.036(3) Uiso 0.50 1 d P . .
C46 C 0.5584(6) -0.5973(9) 0.4593(8) 0.032(3) Uiso 0.50 1 d P . .
N47 N 0.6622(6) -0.5762(10) 0.6555(9) 0.052(4) Uiso 0.50 1 d P . .
C47 C 0.6202(7) -0.5478(10) 0.6088(9) 0.041(4) Uiso 0.50 1 d P . .
N48 N 0.6405(6) -0.4073(9) 0.4548(7) 0.046(3) Uiso 0.50 1 d P . .
C48 C 0.6067(7) -0.4458(10) 0.4827(8) 0.041(4) Uiso 0.50 1 d P . .
N49 N 0.5574(7) -0.5650(11) 0.3941(9) 0.063(4) Uiso 0.50 1 d P . .
C49 C 0.5212(7) -0.5489(11) 0.4206(9) 0.043(4) Uiso 0.50 1 d P . .
N50 N 0.6015(8) -0.3250(13) 0.6331(10) 0.075(5) Uiso 0.50 1 d P . .
C50 C 0.5787(8) -0.3818(13) 0.5985(10) 0.047(4) Uiso 0.50 1 d P . .
N51 N 0.5858(7) -0.4250(11) 0.5761(9) 0.056(4) Uiso 0.50 1 d P . .
C51 C 0.5407(8) -0.4421(13) 0.5384(10) 0.048(5) Uiso 0.50 1 d P . .
N52 N 0.5263(7) -0.6589(12) 0.5921(9) 0.051(4) Uiso 0.50 1 d P . .
C52 C 0.5024(7) -0.6051(10) 0.5514(9) 0.035(3) Uiso 0.50 1 d P . .
O8W O 0.6133(4) -0.1841(6) 0.7166(5) 0.125(3) Uani 1 1 d . . .
O9W O 0.7410(3) -0.5251(4) 0.8064(4) 0.0665(17) Uiso 1 1 d . . .
O10W O 0.9864(2) -0.3964(3) 0.7330(2) 0.0347(11) Uani 1 1 d . . .
O11W O 0.7258(3) -0.3475(4) 0.8057(3) 0.0622(17) Uiso 1 1 d . . .
O12W O 0.7372(2) -0.0933(4) 0.9013(3) 0.0463(14) Uani 1 1 d . . .
O13W O 0.6947(3) 0.3156(5) 0.9048(4) 0.079(2) Uiso 1 1 d . . .
O14W O 0.6375(9) 0.2362(14) 0.4968(12) 0.118(6) Uiso 0.50 1 d P . .
O15W O 0.5705(7) -0.1293(11) 0.8132(9) 0.092(5) Uiso 0.50 1 d P . .
O16W O 0.6706(6) -0.3154(9) 0.6599(7) 0.176(5) Uiso 1 1 d . . .
O17W O 0.6292(10) -0.2465(14) 0.8575(11) 0.111(7) Uiso 0.50 1 d P . .
O18W O 0.6635(10) -0.2464(14) 0.8811(12) 0.114(7) Uiso 0.50 1 d P . .
O19W O 0.6515(5) -0.5923(8) 0.6891(7) 0.056(3) Uiso 0.50 1 d P . .
O20W O 0.6529(9) -0.6101(14) 0.5492(11) 0.060(6) Uiso 0.30 1 d P . .
O21W O 0.6494(12) -0.530(2) 0.5072(16) 0.053(7) Uiso 0.20 1 d P . .
O22W O 0.6654(5) 0.2728(8) 0.5260(6) 0.047(3) Uiso 0.50 1 d P . .
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'
N N 0.0061 0.0033 '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'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 '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
C1 Mo1 C6 101.0(2) . .
C1 Mo1 C5 145.6(2) . .
C6 Mo1 C5 91.4(3) . .
C1 Mo1 C7 92.6(2) . .
C6 Mo1 C7 146.0(2) . .
C5 Mo1 C7 94.7(3) . .
C1 Mo1 C8 70.0(2) . .
C6 Mo1 C8 74.5(2) . .
C5 Mo1 C8 144.4(3) . .
C7 Mo1 C8 81.3(2) . .
C1 Mo1 C2 143.2(2) . .
C6 Mo1 C2 77.5(2) . .
C5 Mo1 C2 70.7(2) . .
C7 Mo1 C2 73.1(2) . .
C8 Mo1 C2 74.3(2) . .
C1 Mo1 C4 75.3(2) . .
C6 Mo1 C4 69.3(2) . .
C5 Mo1 C4 79.5(2) . .
C7 Mo1 C4 144.7(2) . .
C8 Mo1 C4 122.9(2) . .
C2 Mo1 C4 134.3(2) . .
C1 Mo1 C3 73.0(2) . .
C6 Mo1 C3 140.3(2) . .
C5 Mo1 C3 77.0(3) . .
C7 Mo1 C3 73.5(2) . .
C8 Mo1 C3 133.7(2) . .
C2 Mo1 C3 130.7(2) . .
C4 Mo1 C3 71.3(2) . .
O3 Tb1 O3W 83.64(16) . .
O3 Tb1 O4 62.14(14) . .
O3W Tb1 O4 74.50(15) . .
O3 Tb1 O2W 80.06(15) . .
O3W Tb1 O2W 146.43(15) . .
O4 Tb1 O2W 71.95(14) . .
O3 Tb1 N1 88.50(16) . 3_757
O3W Tb1 N1 136.05(16) . 3_757
O4 Tb1 N1 137.17(16) . 3_757
O2W Tb1 N1 72.78(16) . 3_757
O3 Tb1 N6 137.26(16) . .
O3W Tb1 N6 72.09(17) . .
O4 Tb1 N6 137.19(16) . .
O2W Tb1 N6 136.97(17) . .
N1 Tb1 N6 85.61(18) 3_757 .
O3 Tb1 O1W 148.05(15) . .
O3W Tb1 O1W 127.43(16) . .
O4 Tb1 O1W 114.32(14) . .
O2W Tb1 O1W 69.41(15) . .
N1 Tb1 O1W 73.95(16) 3_757 .
N6 Tb1 O1W 69.01(17) . .
O3 Tb1 O2 123.69(14) . .
O3W Tb1 O2 74.11(15) . .
O4 Tb1 O2 62.22(14) . .
O2W Tb1 O2 90.94(15) . .
N1 Tb1 O2 141.40(16) 3_757 .
N6 Tb1 O2 83.26(16) . .
O1W Tb1 O2 67.54(14) . .
O3 Tb1 O1 61.68(13) . .
O3W Tb1 O1 72.14(15) . .
O4 Tb1 O1 116.41(13) . .
O2W Tb1 O1 123.05(14) . .
N1 Tb1 O1 66.16(15) 3_757 .
N6 Tb1 O1 77.36(15) . .
O1W Tb1 O1 129.03(14) . .
O2 Tb1 O1 144.85(14) . .
O3 Tb1 Ni1 31.38(10) . .
O3W Tb1 Ni1 81.80(12) . .
O4 Tb1 Ni1 31.37(10) . .
O2W Tb1 Ni1 69.09(11) . .
N1 Tb1 Ni1 111.62(13) 3_757 .
N6 Tb1 Ni1 153.58(13) . .
O1W Tb1 Ni1 133.70(11) . .
O2 Tb1 Ni1 93.60(10) . .
O1 Tb1 Ni1 91.11(9) . .
O6W Tb2 O7W 70.69(18) . .
O6W Tb2 O4W 141.56(18) . .
O7W Tb2 O4W 145.60(17) . .
O6W Tb2 O8 136.66(18) . .
O7W Tb2 O8 74.41(17) . .
O4W Tb2 O8 71.62(16) . .
O6W Tb2 O6 134.64(18) . .
O7W Tb2 O6 81.66(17) . .
O4W Tb2 O6 77.63(17) . .
O8 Tb2 O6 61.50(15) . .
O6W Tb2 O5W 81.0(2) . .
O7W Tb2 O5W 133.98(18) . .
O4W Tb2 O5W 75.21(19) . .
O8 Tb2 O5W 142.29(19) . .
O6 Tb2 O5W 94.41(19) . .
O6W Tb2 N2 73.92(19) . .
O7W Tb2 N2 131.11(18) . .
O4W Tb2 N2 69.65(18) . .
O8 Tb2 N2 113.58(17) . .
O6 Tb2 N2 146.17(17) . .
O5W Tb2 N2 69.5(2) . .
O6W Tb2 O7 83.80(19) . .
O7W Tb2 O7 73.83(16) . .
O4W Tb2 O7 94.70(16) . .
O8 Tb2 O7 62.12(14) . .
O6 Tb2 O7 122.55(14) . .
O5W Tb2 O7 139.07(18) . .
N2 Tb2 O7 69.78(16) . .
O6W Tb2 O5 76.39(19) . .
O7W Tb2 O5 73.27(16) . .
O4W Tb2 O5 118.20(17) . .
O8 Tb2 O5 116.90(16) . .
O6 Tb2 O5 61.29(16) . .
O5W Tb2 O5 65.09(17) . .
N2 Tb2 O5 128.59(17) . .
O7 Tb2 O5 145.67(15) . .
O6W Tb2 Ni2 151.10(13) . .
O7W Tb2 Ni2 80.86(12) . .
O4W Tb2 Ni2 67.28(12) . .
O8 Tb2 Ni2 31.19(10) . .
O6 Tb2 Ni2 30.98(11) . .
O5W Tb2 Ni2 117.35(17) . .
N2 Tb2 Ni2 131.88(14) . .
O7 Tb2 Ni2 93.29(10) . .
O5 Tb2 Ni2 90.95(12) . .
N10 Ni1 N9 86.2(2) . .
N10 Ni1 O4 96.2(2) . .
N9 Ni1 O4 175.5(2) . .
N10 Ni1 O3 174.2(2) . .
N9 Ni1 O3 95.5(2) . .
O4 Ni1 O3 82.44(18) . .
N10 Ni1 Tb1 138.12(18) . .
N9 Ni1 Tb1 135.12(17) . .
O4 Ni1 Tb1 42.04(12) . .
O3 Ni1 Tb1 41.29(13) . .
O6 Ni2 N12 178.3(3) . .
O6 Ni2 O8 82.80(19) . .
N12 Ni2 O8 95.6(3) . .
O6 Ni2 N11 95.0(3) . .
N12 Ni2 N11 86.6(3) . .
O8 Ni2 N11 177.6(3) . .
O6 Ni2 Tb2 41.86(14) . .
N12 Ni2 Tb2 136.6(2) . .
O8 Ni2 Tb2 41.94(13) . .
N11 Ni2 Tb2 135.7(2) . .
C10 O1 C9 114.9(5) . .
C10 O1 Tb1 117.6(3) . .
C9 O1 Tb1 123.2(4) . .
C22 O2 C26 115.6(5) . .
C22 O2 Tb1 118.9(4) . .
C26 O2 Tb1 124.9(4) . .
C11 O3 Ni1 122.1(4) . .
C11 O3 Tb1 128.5(3) . .
Ni1 O3 Tb1 107.33(18) . .
C21 O4 Ni1 126.0(4) . .
C21 O4 Tb1 127.4(4) . .
Ni1 O4 Tb1 106.58(17) . .
C28 O5 C27B 106.5(9) . .
C28 O5 C27A 123.7(9) . .
C27B O5 C27A 26.3(9) . .
C28 O5 Tb2 116.7(4) . .
C27B O5 Tb2 136.4(8) . .
C27A O5 Tb2 117.6(8) . .
C29 O6 Ni2 125.8(5) . .
C29 O6 Tb2 126.9(4) . .
Ni2 O6 Tb2 107.15(19) . .
C40 O7 C44 116.6(5) . .
C40 O7 Tb2 119.4(4) . .
C44 O7 Tb2 123.7(4) . .
C39 O8 Ni2 126.3(4) . .
C39 O8 Tb2 126.3(4) . .
Ni2 O8 Tb2 106.87(18) . .
C1 N1 Tb1 161.1(5) . 3_757
C2 N2 Tb2 165.5(5) . .
C6 N6 Tb1 165.0(5) . .
C16 N9 C17 121.7(6) . .
C16 N9 Ni1 125.9(5) . .
C17 N9 Ni1 112.4(4) . .
C19 N10 C18 119.9(6) . .
C19 N10 Ni1 125.8(5) . .
C18 N10 Ni1 113.9(4) . .
C34 N11 C35B 119.7(9) . .
C34 N11 C35A 122.5(10) . .
C35B N11 C35A 24.9(14) . .
C34 N11 Ni2 126.5(6) . .
C35B N11 Ni2 113.2(8) . .
C35A N11 Ni2 108.4(11) . .
C37 N12 C36A 114.5(10) . .
C37 N12 C36B 122.0(8) . .
C36A N12 C36B 26.1(10) . .
C37 N12 Ni2 126.7(5) . .
C36A N12 Ni2 116.9(9) . .
C36B N12 Ni2 110.3(7) . .
N1 C1 Mo1 171.9(5) . .
N2 C2 Mo1 176.9(6) . .
N3 C3 Mo1 172.9(6) . .
N4 C4 Mo1 176.9(6) . .
N5 C5 Mo1 177.8(7) . .
N6 C6 Mo1 177.8(5) . .
N7 C7 Mo1 174.8(6) . .
N8 C8 Mo1 175.1(6) . .
O1 C9 H9A 109.5 . .
O1 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
O1 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C15 C10 C11 121.5(6) . .
C15 C10 O1 124.9(6) . .
C11 C10 O1 113.6(5) . .
O3 C11 C10 118.0(5) . .
O3 C11 C12 122.8(5) . .
C10 C11 C12 119.2(6) . .
C13 C12 C11 118.3(6) . .
C13 C12 C16 119.8(6) . .
C11 C12 C16 122.0(6) . .
C14 C13 C12 120.1(6) . .
C14 C13 H13 119.9 . .
C12 C13 H13 119.9 . .
C13 C14 C15 121.3(6) . .
C13 C14 H14 119.3 . .
C15 C14 H14 119.3 . .
C10 C15 C14 119.6(6) . .
C10 C15 H15 120.2 . .
C14 C15 H15 120.2 . .
N9 C16 C12 124.8(6) . .
N9 C16 H16 117.6 . .
C12 C16 H16 117.6 . .
N9 C17 C18 104.8(5) . .
N9 C17 H17A 110.8 . .
C18 C17 H17A 110.8 . .
N9 C17 H17B 110.8 . .
C18 C17 H17B 110.8 . .
H17A C17 H17B 108.9 . .
N10 C18 C17 106.7(5) . .
N10 C18 H18A 110.4 . .
C17 C18 H18A 110.4 . .
N10 C18 H18B 110.4 . .
C17 C18 H18B 110.4 . .
H18A C18 H18B 108.6 . .
N10 C19 C20 125.5(6) . .
N10 C19 H19 117.3 . .
C20 C19 H19 117.3 . .
C25 C20 C21 119.0(7) . .
C25 C20 C19 118.1(7) . .
C21 C20 C19 122.7(6) . .
O4 C21 C20 123.3(6) . .
O4 C21 C22 117.0(6) . .
C20 C21 C22 119.7(6) . .
C23 C22 O2 125.1(7) . .
C23 C22 C21 120.5(7) . .
O2 C22 C21 114.4(5) . .
C22 C23 C24 119.2(8) . .
C22 C23 H23 120.4 . .
C24 C23 H23 120.4 . .
C25 C24 C23 121.5(8) . .
C25 C24 H24 119.3 . .
C23 C24 H24 119.3 . .
C24 C25 C20 120.1(7) . .
C24 C25 H25 120.0 . .
C20 C25 H25 120.0 . .
O2 C26 H26A 109.5 . .
O2 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
O2 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O5 C27A H27A 109.5 . .
O5 C27A H27B 109.5 . .
O5 C27A H27C 109.5 . .
O5 C27B H27D 109.5 . .
O5 C27B H27E 109.5 . .
H27D C27B H27E 109.5 . .
O5 C27B H27F 109.5 . .
H27D C27B H27F 109.5 . .
H27E C27B H27F 109.5 . .
C33 C28 O5 125.8(8) . .
C33 C28 C29 119.8(9) . .
O5 C28 C29 114.4(7) . .
O6 C29 C28 117.6(7) . .
O6 C29 C30 122.6(7) . .
C28 C29 C30 119.7(7) . .
C34 C30 C31 119.4(9) . .
C34 C30 C29 122.6(7) . .
C31 C30 C29 117.9(10) . .
C32 C31 C30 121.9(10) . .
C32 C31 H31 119.0 . .
C30 C31 H31 119.0 . .
C31 C32 C33 119.5(9) . .
C31 C32 H32 120.3 . .
C33 C32 H32 120.3 . .
C28 C33 C32 120.7(10) . .
C28 C33 H33 119.6 . .
C32 C33 H33 119.6 . .
N11 C34 C30 125.4(7) . .
N11 C34 H34 117.3 . .
C30 C34 H34 117.3 . .
N11 C35A C36A 111.4(16) . .
N11 C35A H35A 109.3 . .
C36A C35A H35A 109.3 . .
N11 C35A H35B 109.3 . .
C36A C35A H35B 109.3 . .
H35A C35A H35B 108.0 . .
N12 C36A C35A 95.1(16) . .
N12 C36A H36A 112.7 . .
C35A C36A H36A 112.7 . .
N12 C36A H36B 112.7 . .
C35A C36A H36B 112.7 . .
H36A C36A H36B 110.2 . .
C36B C35B N11 106.8(12) . .
C36B C35B H35C 110.4 . .
N11 C35B H35C 110.4 . .
C36B C35B H35D 110.4 . .
N11 C35B H35D 110.4 . .
H35C C35B H35D 108.6 . .
C35B C36B N12 108.6(11) . .
C35B C36B H36C 110.0 . .
N12 C36B H36C 110.0 . .
C35B C36B H36D 110.0 . .
N12 C36B H36D 110.0 . .
H36C C36B H36D 108.3 . .
N12 C37 C38 125.8(7) . .
N12 C37 H37 117.1 . .
C38 C37 H37 117.1 . .
C39 C38 C43 119.4(7) . .
C39 C38 C37 121.1(6) . .
C43 C38 C37 119.4(7) . .
O8 C39 C40 117.7(6) . .
O8 C39 C38 124.2(6) . .
C40 C39 C38 118.1(6) . .
O7 C40 C41 124.8(6) . .
O7 C40 C39 113.1(5) . .
C41 C40 C39 122.0(6) . .
C40 C41 C42 118.2(7) . .
C40 C41 H41 120.9 . .
C42 C41 H41 120.9 . .
C43 C42 C41 121.8(7) . .
C43 C42 H42 119.1 . .
C41 C42 H42 119.1 . .
C42 C43 C38 120.4(7) . .
C42 C43 H43 119.8 . .
C38 C43 H43 119.8 . .
O7 C44 H44A 109.5 . .
O7 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
O7 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C51 Mo2 N51 44.0(14) . .
C51 Mo2 Mo2 96.4(13) . 3_646
N51 Mo2 Mo2 140.2(6) . 3_646
C51 Mo2 C52 134.3(13) . .
N51 Mo2 C52 134.6(7) . .
Mo2 Mo2 C52 65.7(5) 3_646 .
C51 Mo2 C49 125.4(14) . .
N51 Mo2 C49 136.5(7) . .
Mo2 Mo2 C49 63.1(4) 3_646 .
C52 Mo2 C49 85.1(6) . .
C51 Mo2 C45 127.9(13) . .
N51 Mo2 C45 113.5(7) . .
Mo2 Mo2 C45 86.2(5) 3_646 .
C52 Mo2 C45 22.1(5) . .
C49 Mo2 C45 102.1(6) . .
C51 Mo2 C46 149.2(13) . .
N51 Mo2 C46 127.1(7) . .
Mo2 Mo2 C46 87.9(4) 3_646 .
C52 Mo2 C46 75.0(6) . .
C49 Mo2 C46 33.0(5) . .
C45 Mo2 C46 82.8(6) . .
C51 Mo2 C49 61.9(13) . 3_646
N51 Mo2 C49 89.5(7) . 3_646
Mo2 Mo2 C49 61.7(4) 3_646 3_646
C52 Mo2 C49 72.8(6) . 3_646
C49 Mo2 C49 124.8(4) . 3_646
C45 Mo2 C49 74.5(6) . 3_646
C46 Mo2 C49 142.6(6) . 3_646
C51 Mo2 C48 80.5(13) . .
N51 Mo2 C48 63.2(7) . .
Mo2 Mo2 C48 123.7(4) 3_646 .
C52 Mo2 C48 144.9(6) . .
C49 Mo2 C48 73.6(6) . .
C45 Mo2 C48 138.8(6) . .
C46 Mo2 C48 72.0(5) . .
C49 Mo2 C48 142.2(6) 3_646 .
C51 Mo2 C52 56.7(14) . 3_646
N51 Mo2 C52 92.7(7) . 3_646
Mo2 Mo2 C52 58.1(4) 3_646 3_646
C52 Mo2 C52 123.7(4) . 3_646
C49 Mo2 C52 70.5(6) . 3_646
C45 Mo2 C52 143.4(6) . 3_646
C46 Mo2 C52 102.0(5) . 3_646
C49 Mo2 C52 80.9(6) 3_646 3_646
C48 Mo2 C52 75.2(6) . 3_646
C51 Mo2 C50 30.2(14) . .
N51 Mo2 C50 17.5(7) . .
Mo2 Mo2 C50 123.9(5) 3_646 .
C52 Mo2 C50 129.7(6) . .
C49 Mo2 C50 145.1(6) . .
C45 Mo2 C50 112.2(7) . .
C46 Mo2 C50 144.4(6) . .
C49 Mo2 C50 72.7(6) 3_646 .
C48 Mo2 C50 76.4(6) . .
C52 Mo2 C50 85.1(6) 3_646 .
C51 Mo2 C47 105.4(14) . .
N51 Mo2 C47 62.8(7) . .
Mo2 Mo2 C47 151.1(4) 3_646 .
C52 Mo2 C47 85.5(6) . .
C49 Mo2 C47 115.4(6) . .
C45 Mo2 C47 65.5(6) . .
C46 Mo2 C47 83.0(6) . .
C49 Mo2 C47 112.5(6) 3_646 .
C48 Mo2 C47 79.2(6) . .
C52 Mo2 C47 150.7(6) 3_646 .
C50 Mo2 C47 75.2(6) . .
N52 N45 C45 41(2) . .
N52 N45 C52 40(2) . .
C45 N45 C52 29.5(10) . .
N52 C45 C52 92(3) . .
N52 C45 N45 33.2(16) . .
C52 C45 N45 105(2) . .
N52 C45 Mo2 145(2) . .
C52 C45 Mo2 71.4(18) . .
N45 C45 Mo2 175.9(16) . .
C46 N46 N49 63.2(11) . .
C46 N46 C49 38.7(9) . .
N49 N46 C49 38.4(8) . .
N46 C46 C49 105.3(15) . .
N46 C46 N49 66.7(11) . .
C49 C46 N49 54.5(11) . .
N46 C46 Mo2 177.7(13) . .
C49 C46 Mo2 72.4(10) . .
N49 C46 Mo2 111.4(11) . .
O19W N47 C47 107(2) . .
N47 C47 O19W 28.2(8) . .
N47 C47 O20W 81.2(13) . .
O19W C47 O20W 102.1(12) . .
N47 C47 Mo2 176.8(14) . .
O19W C47 Mo2 148.9(10) . .
O20W C47 Mo2 101.7(10) . .
N48 C48 O21W 92.0(15) . .
N48 C48 Mo2 171.9(13) . .
O21W C48 Mo2 96.0(12) . .
C49 N49 C46 57.8(12) . .
C49 N49 N46 95.0(14) . .
C46 N49 N46 50.2(9) . .
N49 C49 C46 67.8(13) . .
N49 C49 N46 46.6(10) . .
C46 C49 N46 36.1(9) . .
N49 C49 C51 163.9(16) . 3_646
C46 C49 C51 104.1(13) . 3_646
N46 C49 C51 118.7(11) . 3_646
N49 C49 Mo2 121.3(14) . .
C46 C49 Mo2 74.5(10) . .
N46 C49 Mo2 110.6(9) . .
C51 C49 Mo2 66.7(8) 3_646 .
N49 C49 Mo2 173.8(15) . 3_646
C46 C49 Mo2 114.0(12) . 3_646
N46 C49 Mo2 138.2(9) . 3_646
C51 C49 Mo2 22.2(6) 3_646 3_646
Mo2 C49 Mo2 55.2(4) . 3_646
C50 N50 O16W 122.6(18) . .
C50 N50 N51 17.0(12) . .
O16W N50 N51 105.7(12) . .
N51 C50 N50 140(3) . .
N51 C50 C51 47.1(17) . .
N50 C50 C51 166(2) . .
N51 C50 Mo2 35.2(16) . .
N50 C50 Mo2 174.6(17) . .
C51 C50 Mo2 15.6(8) . .
C50 N51 C51 101(2) . .
C50 N51 Mo2 127(2) . .
C51 N51 Mo2 29.8(11) . .
C50 N51 N50 23.4(16) . .
C51 N51 N50 123.1(17) . .
Mo2 N51 N50 150.7(12) . .
Mo2 C51 N51 106(2) . .
Mo2 C51 C50 134(2) . .
N51 C51 C50 31.9(11) . .
Mo2 C51 C52 101.8(16) . 3_646
N51 C51 C52 131.2(17) . 3_646
C50 C51 C52 120.5(14) . 3_646
Mo2 C51 C49 95.9(16) . 3_646
N51 C51 C49 119.0(16) . 3_646
C50 C51 C49 96.0(12) . 3_646
C52 C51 C49 96.5(11) 3_646 3_646
Mo2 C51 Mo2 62.3(12) . 3_646
N51 C51 Mo2 167.9(18) . 3_646
C50 C51 Mo2 155.6(14) . 3_646
C52 C51 Mo2 58.6(7) 3_646 3_646
C49 C51 Mo2 61.3(7) 3_646 3_646
N45 N52 C45 106(3) . .
N45 N52 C52 118(3) . .
C45 N52 C52 44.4(16) . .
C45 C52 N52 43.8(16) . .
C45 C52 N45 46.0(17) . .
N52 C52 N45 21.9(10) . .
C45 C52 C51 156(2) . 3_646
N52 C52 C51 157.0(17) . 3_646
N45 C52 C51 157.3(13) . 3_646
C45 C52 Mo2 86.5(19) . .
N52 C52 Mo2 123.3(15) . .
N45 C52 Mo2 132.5(11) . .
C51 C52 Mo2 69.9(8) 3_646 .
C45 C52 Mo2 137(2) . 3_646
N52 C52 Mo2 178.0(14) . 3_646
N45 C52 Mo2 160.0(11) . 3_646
C51 C52 Mo2 21.6(6) 3_646 3_646
Mo2 C52 Mo2 56.3(4) . 3_646
N47 O19W C47 45.3(14) . .
O21W O20W C47 87.7(16) . .
O20W O21W C48 138(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C1 2.144(6) .
Mo1 C6 2.154(7) .
Mo1 C5 2.165(7) .
Mo1 C7 2.171(6) .
Mo1 C8 2.172(6) .
Mo1 C2 2.180(7) .
Mo1 C4 2.181(6) .
Mo1 C3 2.196(7) .
Tb1 O3 2.378(4) .
Tb1 O3W 2.401(5) .
Tb1 O4 2.404(4) .
Tb1 O2W 2.439(4) .
Tb1 N1 2.444(6) 3_757
Tb1 N6 2.474(6) .
Tb1 O1W 2.543(4) .
Tb1 O2 2.628(4) .
Tb1 O1 2.681(4) .
Tb1 Ni1 3.4408(9) .
Tb2 O6W 2.386(5) .
Tb2 O7W 2.405(5) .
Tb2 O4W 2.407(5) .
Tb2 O8 2.412(4) .
Tb2 O6 2.412(5) .
Tb2 O5W 2.425(5) .
Tb2 N2 2.507(6) .
Tb2 O7 2.584(4) .
Tb2 O5 2.682(5) .
Tb2 Ni2 3.4529(10) .
Ni1 N10 1.857(5) .
Ni1 N9 1.860(6) .
Ni1 O4 1.869(4) .
Ni1 O3 1.877(4) .
Ni2 O6 1.860(5) .
Ni2 N12 1.863(7) .
Ni2 O8 1.869(4) .
Ni2 N11 1.870(6) .
O1 C10 1.408(7) .
O1 C9 1.435(8) .
O2 C22 1.383(8) .
O2 C26 1.460(8) .
O3 C11 1.364(7) .
O4 C21 1.346(7) .
O5 C28 1.397(10) .
O5 C27B 1.425(18) .
O5 C27A 1.540(19) .
O6 C29 1.355(8) .
O7 C40 1.405(8) .
O7 C44 1.471(8) .
O8 C39 1.335(7) .
N1 C1 1.176(8) .
N1 Tb1 2.444(6) 3_757
N2 C2 1.166(8) .
N3 C3 1.154(8) .
N4 C4 1.169(8) .
N5 C5 1.158(9) .
N6 C6 1.170(8) .
N7 C7 1.161(8) .
N8 C8 1.177(8) .
N9 C16 1.279(8) .
N9 C17 1.494(8) .
N10 C19 1.292(9) .
N10 C18 1.499(9) .
N11 C34 1.290(11) .
N11 C35B 1.461(17) .
N11 C35A 1.501(17) .
N12 C37 1.284(10) .
N12 C36A 1.52(3) .
N12 C36B 1.544(14) .
C9 H9A 0.9600 .
C9 H9B 0.9600 .
C9 H9C 0.9600 .
C10 C15 1.385(9) .
C10 C11 1.401(9) .
C11 C12 1.431(9) .
C12 C13 1.432(9) .
C12 C16 1.459(9) .
C13 C14 1.382(10) .
C13 H13 0.9300 .
C14 C15 1.390(10) .
C14 H14 0.9300 .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.526(11) .
C17 H17A 0.9700 .
C17 H17B 0.9700 .
C18 H18A 0.9700 .
C18 H18B 0.9700 .
C19 C20 1.446(10) .
C19 H19 0.9300 .
C20 C25 1.401(11) .
C20 C21 1.412(9) .
C21 C22 1.423(9) .
C22 C23 1.382(10) .
C23 C24 1.393(12) .
C23 H23 0.9300 .
C24 C25 1.395(14) .
C24 H24 0.9300 .
C25 H25 0.9300 .
C26 H26A 0.9600 .
C26 H26B 0.9600 .
C26 H26C 0.9600 .
C27A H27A 0.9600 .
C27A H27B 0.9600 .
C27A H27C 0.9600 .
C27B H27D 0.9600 .
C27B H27E 0.9600 .
C27B H27F 0.9600 .
C28 C33 1.389(11) .
C28 C29 1.399(11) .
C29 C30 1.420(11) .
C30 C34 1.424(13) .
C30 C31 1.425(12) .
C31 C32 1.345(16) .
C31 H31 0.9300 .
C32 C33 1.409(15) .
C32 H32 0.9300 .
C33 H33 0.9300 .
C34 H34 0.9300 .
C35A C36A 1.593(18) .
C35A H35A 0.9700 .
C35A H35B 0.9700 .
C36A H36A 0.9700 .
C36A H36B 0.9700 .
C35B C36B 1.450(19) .
C35B H35C 0.9700 .
C35B H35D 0.9700 .
C36B H36C 0.9700 .
C36B H36D 0.9700 .
C37 C38 1.449(11) .
C37 H37 0.9300 .
C38 C39 1.430(9) .
C38 C43 1.430(10) .
C39 C40 1.407(9) .
C40 C41 1.407(9) .
C41 C42 1.413(11) .
C41 H41 0.9300 .
C42 C43 1.359(11) .
C42 H42 0.9300 .
C43 H43 0.9300 .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
Mo2 C51 0.82(2) .
Mo2 N51 1.587(17) .
Mo2 Mo2 1.993(2) 3_646
Mo2 C52 2.034(15) .
Mo2 C49 2.138(16) .
Mo2 C45 2.142(18) .
Mo2 C46 2.161(14) .
Mo2 C49 2.164(16) 3_646
Mo2 C48 2.179(15) .
Mo2 C52 2.184(16) 3_646
Mo2 C50 2.19(2) .
Mo2 C47 2.215(16) .
N45 N52 0.671(18) .
N45 C45 1.18(2) .
N45 C52 1.59(2) .
C45 N52 0.799(19) .
C45 C52 0.807(19) .
N46 C46 1.152(17) .
N46 N49 1.377(19) .
N46 C49 1.89(2) .
C46 C49 1.22(2) .
C46 N49 1.34(2) .
N47 O19W 0.806(16) .
N47 C47 1.21(2) .
C47 O19W 1.64(2) .
C47 O20W 1.85(3) .
N48 C48 1.261(19) .
C48 O21W 1.62(3) .
N49 C49 1.18(2) .
C49 C51 1.92(2) 3_646
C49 Mo2 2.164(16) 3_646
N50 C50 1.12(2) .
N50 O16W 1.62(2) .
N50 N51 1.83(2) .
C50 N51 0.828(19) .
C50 C51 1.54(3) .
N51 C51 1.15(2) .
C51 C52 1.86(2) 3_646
C51 C49 1.92(2) 3_646
C51 Mo2 2.24(2) 3_646
N52 C52 1.15(2) .
C52 C51 1.86(2) 3_646
C52 Mo2 2.184(16) 3_646
O14W O22W 0.92(2) .
O17W O18W 0.82(3) .
O20W O21W 1.44(3) .
