#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:40:00 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179388 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/85/4328523.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_4328523
loop_
_publ_author_name
'Xiaojia Feng'
'Wenzhe Zhou'
'Yangguang Li'
'Hongshan Ke'
'Jinkui Tang'
'Rodolphe Clérac'
'Yonghui Wang'
'Zhongmin Su'
'Enbo Wang'
_publ_section_title
;
 Polyoxometalate-Supported 3d-4f Heterometallic Single-Molecule Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2722
_journal_page_last               2724
_journal_paper_doi               10.1021/ic202418y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C37 H84 Al2 Cu2 Mo12 N4 O73 Tb2'
_chemical_formula_weight         3403.24
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.49(3)
_cell_angle_beta                 99.61(3)
_cell_angle_gamma                108.88(3)
_cell_formula_units_Z            1
_cell_length_a                   13.215(3)
_cell_length_b                   13.487(3)
_cell_length_c                   15.190(3)
_cell_measurement_temperature    150(2)
_cell_volume                     2443.5(12)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       Oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotation anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0549
_diffrn_reflns_av_sigmaI/netI    0.0758
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17958
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.11
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.460
_exptl_absorpt_correction_T_max  0.5747
_exptl_absorpt_correction_T_min  0.5033
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR by T.Higashi    8 March, 1995'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    2.313
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.548
_refine_diff_density_min         -3.990
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         8269
_refine_ls_number_restraints     78
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0806
_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)+(0.0420P)²+120.8233P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1819
_refine_ls_wR_factor_ref         0.1993
_reflns_number_gt                5893
_reflns_number_total             8269
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202418y_si_004.cif
_cod_data_source_block           6
_cod_original_cell_volume        2443.5(9)
_cod_database_code               4328523
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Al1 Al 0.7671(4) 0.7818(4) -0.0577(3) 0.0243(10) Uani 1 1 d . . .
Mo1 Mo 0.74763(12) 1.00693(11) -0.10238(9) 0.0237(3) Uani 1 1 d . . .
Mo2 Mo 0.86204(12) 1.00908(11) 0.10772(9) 0.0231(3) Uani 1 1 d . . .
Mo3 Mo 0.86760(11) 0.77941(11) 0.15657(9) 0.0217(3) Uani 1 1 d . . .
Mo4 Mo 0.77892(12) 0.55515(11) -0.01203(10) 0.0269(3) Uani 1 1 d . . .
Mo5 Mo 0.66330(14) 0.55373(12) -0.22303(10) 0.0329(4) Uani 1 1 d . . .
Mo6 Mo 0.65491(13) 0.78125(12) -0.26992(10) 0.0288(3) Uani 1 1 d . . .
Cu1 Cu 1.30208(19) 1.04610(17) 0.46120(14) 0.0343(5) Uani 1 1 d . . .
Tb1 Tb 1.17292(9) 0.82279(8) 0.28656(7) 0.0431(3) Uani 1 1 d . . .
O1 O 0.7277(8) 0.7011(8) 0.0301(7) 0.022(2) Uani 1 1 d . . .
H1D H 0.6530 0.6858 0.0390 0.026 Uiso 1 1 d R . .
O2 O 0.8024(9) 0.8636(8) -0.1438(7) 0.022(2) Uani 1 1 d . . .
H2D H 0.8763 0.8799 -0.1548 0.027 Uiso 1 1 d R . .
O3 O 0.8990(9) 0.8638(8) 0.0360(7) 0.022(2) Uani 1 1 d . . .
H3A H 0.9699 0.8772 0.0195 0.027 Uiso 1 1 d R . .
O4 O 0.8149(9) 0.6697(8) -0.1058(7) 0.023(2) Uani 1 1 d . . .
H4A H 0.8875 0.6905 -0.1198 0.028 Uiso 1 1 d R . .
O5 O 0.7178(9) 0.8933(8) -0.0073(7) 0.023(2) Uani 1 1 d . . .
H5A H 0.6452 0.8704 0.0067 0.028 Uiso 1 1 d R . .
O6 O 0.6340(9) 0.7012(9) -0.1492(7) 0.025(2) Uani 1 1 d . . .
H6A H 0.5647 0.6887 -0.1300 0.030 Uiso 1 1 d R . .
O7 O 0.5314(13) 0.4886(11) -0.2811(10) 0.054(4) Uani 1 1 d . . .
O8 O 0.7342(15) 0.4756(11) -0.2649(10) 0.061(4) Uani 1 1 d . . .
O9 O 0.6765(10) 1.0756(10) -0.0535(9) 0.039(3) Uani 1 1 d . . .
O10 O 0.8157(9) 0.8952(9) 0.1700(7) 0.025(2) Uani 1 1 d . . .
O11 O 0.8802(9) 1.0534(8) -0.0042(7) 0.025(2) Uani 1 1 d . . .
O14 O 0.7926(10) 0.7047(9) 0.2184(8) 0.034(3) Uani 1 1 d . . .
O15 O 0.7221(11) 0.8548(10) -0.3374(8) 0.037(3) Uani 1 1 d . . .
O16 O 0.7183(12) 0.4854(10) 0.0606(9) 0.048(3) Uani 1 1 d . . .
O17 O 0.9937(10) 1.0771(10) 0.1700(8) 0.035(3) Uani 1 1 d . . .
O18 O 0.6259(9) 0.8938(9) -0.1876(8) 0.027(2) Uani 1 1 d . . .
O19 O 0.5226(11) 0.7147(10) -0.3307(9) 0.045(3) Uani 1 1 d . . .
O20 O 0.7107(11) 0.6665(10) -0.2852(7) 0.035(3) Uani 1 1 d . . .
O21 O 0.8526(11) 0.4843(10) -0.0580(9) 0.039(3) Uani 1 1 d . . .
O22 O 0.7878(10) 1.0820(9) 0.1470(8) 0.035(3) Uani 1 1 d . . .
O23 O 0.9014(9) 0.6701(8) 0.0771(7) 0.025(2) Uani 1 1 d . . .
O24 O 0.6504(9) 0.5116(8) -0.1089(8) 0.029(3) Uani 1 1 d . . .
O25 O 1.3412(9) 0.9580(9) 0.3710(8) 0.030(3) Uani 1 1 d . . .
O26 O 1.1644(10) 0.9236(10) 0.4228(8) 0.034(3) Uani 1 1 d . . .
O27 O 1.3573(10) 0.8221(9) 0.2393(9) 0.036(3) Uani 1 1 d . . .
O28 O 1.0272(10) 0.7312(10) 0.3739(8) 0.035(3) Uani 1 1 d . . .
C1 C 1.3637(17) 0.7449(16) 0.1659(15) 0.051(5) Uani 1 1 d . . .
H1A H 1.2909 0.6876 0.1394 0.076 Uiso 1 1 calc R . .
H1B H 1.4166 0.7132 0.1892 0.076 Uiso 1 1 calc R . .
H1C H 1.3881 0.7803 0.1182 0.076 Uiso 1 1 calc R . .
C2 C 0.9550(17) 0.6212(15) 0.3464(14) 0.046(5) Uani 1 1 d . . .
H2A H 0.9669 0.5849 0.2892 0.069 Uiso 1 1 calc R . .
H2B H 0.8785 0.6174 0.3362 0.069 Uiso 1 1 calc R . .
H2C H 0.9697 0.5852 0.3949 0.069 Uiso 1 1 calc R . .
C3 C 1.4530(13) 0.9106(14) 0.2827(12) 0.031(4) Uani 1 1 d . . .
C4 C 1.5523(15) 0.9289(16) 0.2602(13) 0.039(4) Uani 1 1 d . . .
H4 H 1.5591 0.8794 0.2105 0.047 Uiso 1 1 calc R . .
C5 C 1.6430(16) 1.0201(19) 0.3100(15) 0.049(5) Uani 1 1 d . . .
H5 H 1.7125 1.0319 0.2955 0.059 Uiso 1 1 calc R . .
C6 C 1.6328(16) 1.0914(18) 0.3787(16) 0.052(6) Uani 1 1 d . . .
H6 H 1.6963 1.1527 0.4122 0.062 Uiso 1 1 calc R . .
C7 C 1.5312(15) 1.0796(16) 0.4035(13) 0.037(4) Uani 1 1 d . . .
C8 C 1.4408(14) 0.9842(13) 0.3538(11) 0.028(4) Uani 1 1 d . . .
C9 C 1.5301(15) 1.1621(14) 0.4750(13) 0.036(4) Uani 1 1 d . . .
H9 H 1.5961 1.2236 0.5015 0.043 Uiso 1 1 calc R . .
C10 C 1.4497(18) 1.2451(15) 0.5838(14) 0.048(5) Uani 1 1 d . . .
H10A H 1.4895 1.3167 0.5741 0.057 Uiso 1 1 calc R . .
H10B H 1.4902 1.2386 0.6422 0.057 Uiso 1 1 calc R . .
C11 C 1.334(2) 1.2348(19) 0.5892(17) 0.069(7) Uani 1 1 d . . .
H11A H 1.3336 1.2651 0.6537 0.082 Uiso 1 1 calc R . .
H11B H 1.3078 1.2776 0.5503 0.082 Uiso 1 1 calc R . .
C12 C 1.177(2) 1.0846(18) 0.5904(13) 0.049(6) Uani 1 1 d . . .
H12 H 1.1642 1.1312 0.6385 0.059 Uiso 1 1 calc R . .
C13 C 1.0991(16) 0.9714(17) 0.5591(11) 0.039(5) Uani 1 1 d . . .
C14 C 1.022(2) 0.938(2) 0.6101(15) 0.058(7) Uani 1 1 d . . .
H14 H 1.0206 0.9877 0.6623 0.070 Uiso 1 1 calc R . .
C15 C 0.9500(17) 0.834(2) 0.5860(14) 0.051(6) Uani 1 1 d . . .
H15 H 0.9016 0.8096 0.6237 0.061 Uiso 1 1 calc R . .
C16 C 0.9474(17) 0.7643(19) 0.5041(14) 0.048(5) Uani 1 1 d . . .
H16 H 0.8926 0.6934 0.4846 0.058 Uiso 1 1 calc R . .
C17 C 1.0189(15) 0.7936(16) 0.4534(12) 0.036(4) Uani 1 1 d . . .
C18 C 1.0970(16) 0.8995(15) 0.4770(12) 0.036(4) Uani 1 1 d . . .
N1 N 1.4435(14) 1.1585(12) 0.5064(9) 0.038(4) Uani 1 1 d . . .
N2 N 1.2591(15) 1.1250(14) 0.5591(10) 0.046(4) Uani 1 1 d . . .
O12 O 1.0004(10) 0.8380(9) 0.2251(8) 0.032(3) Uani 1 1 d . . .
O13 O 0.8024(10) 1.0770(9) -0.1793(8) 0.031(3) Uani 1 1 d . . .
O1W O 1.0910(10) 0.6668(10) 0.1652(8) 0.039(3) Uani 1 1 d . . .
H1AW H 1.0242 0.6522 0.1383 0.047 Uiso 1 1 d R . .
H1BW H 1.1150 0.6251 0.1331 0.047 Uiso 1 1 d R . .
O2W O 1.2303(11) 0.6989(10) 0.3554(9) 0.041(3) Uani 1 1 d . . .
H2AW H 1.1920 0.6611 0.3856 0.049 Uiso 1 1 d R . .
H2BW H 1.2607 0.6631 0.3245 0.049 Uiso 1 1 d R . .
C30 C 1.099(5) 0.672(5) -0.091(4) 0.077(15) Uani 0.50 1 d PU . .
H30A H 1.1096 0.7051 -0.0260 0.077 Uiso 0.50 1 calc PR . .
H30B H 1.1656 0.7046 -0.1116 0.077 Uiso 0.50 1 calc PR . .
H30C H 1.0830 0.5937 -0.1002 0.077 Uiso 0.50 1 calc PR . .
O30 O 1.005(3) 0.688(3) -0.147(2) 0.067(9) Uani 0.50 1 d PU . .
H30D H 0.9816 0.6805 -0.2023 0.067 Uiso 0.50 1 d PR . .
O3W O 0.4170(18) 0.8639(18) -0.1467(16) 0.107(7) Uani 1 1 d U . .
H3AW H 0.4329 0.8719 -0.1976 0.107 Uiso 1 1 d R . .
H3BW H 0.3563 0.8730 -0.1469 0.107 Uiso 1 1 d R . .
O4W O 0.5283(19) 0.879(2) 0.0310(16) 0.123(8) Uani 1 1 d U . .
H4AW H 0.4921 0.8109 0.0138 0.123 Uiso 1 1 d R . .
H4BW H 0.4882 0.9087 0.0549 0.123 Uiso 1 1 d R . .
O5W O 0.541(2) 0.643(2) 0.0806(19) 0.098(8) Uani 0.75 1 d PU . .
H5AW H 0.5899 0.6752 0.1308 0.098 Uiso 0.75 1 d PR . .
H5BW H 0.4951 0.5868 0.0893 0.098 Uiso 0.75 1 d PR . .
O6W O 0.433(3) 0.663(3) -0.122(2) 0.122(11) Uani 0.75 1 d PU . .
H6AW H 0.4297 0.7182 -0.1410 0.122 Uiso 0.75 1 d PR . .
H6BW H 0.3693 0.6292 -0.1154 0.122 Uiso 0.75 1 d PR . .
O7W O 1.173(3) 0.612(3) 0.490(2) 0.067(9) Uani 0.50 1 d PU . .
H7AW H 1.1555 0.5465 0.4919 0.067 Uiso 0.50 1 d PR . .
H7BW H 1.1829 0.6499 0.5444 0.067 Uiso 0.50 1 d PR . .
O8W O 0.325(3) 0.496(3) -0.267(3) 0.085(11) Uani 0.50 1 d PU . .
H8AW H 0.3884 0.5228 -0.2301 0.085 Uiso 0.50 1 d PR . .
H8BW H 0.2876 0.4401 -0.2523 0.085 Uiso 0.50 1 d PR . .
O9W O 0.287(6) 0.656(6) -0.323(4) 0.09(2) Uani 0.30 1 d PU . .
H9AW H 0.2821 0.5959 -0.3110 0.095 Uiso 0.30 1 d PR . .
H9BW H 0.3526 0.6875 -0.3266 0.095 Uiso 0.30 1 d PR . .
O10W O 0.736(4) 0.569(4) 0.545(3) 0.085(14) Uani 0.40 1 d PU A 1
H1OD H 0.7760 0.5319 0.5545 0.085 Uiso 0.40 1 d PR A 1
H10E H 0.7519 0.6191 0.5936 0.085 Uiso 0.40 1 d PR A 1
O11W O 0.635(5) 0.518(5) 0.503(4) 0.085(18) Uani 0.30 1 d PU B 2
H11D H 0.6021 0.5568 0.4842 0.085 Uiso 0.30 1 d PR B 2
H11E H 0.6137 0.4584 0.4622 0.085 Uiso 0.30 1 d PR B 2
O12W O 0.099(6) 0.703(6) -0.323(5) 0.08(2) Uani 0.25 1 d PU . .
H12D H 0.1551 0.6972 -0.2915 0.085 Uiso 0.25 1 d PR . .
H12E H 0.0532 0.7020 -0.2899 0.085 Uiso 0.25 1 d PR . .
O13W O -0.088(7) 0.575(7) -0.358(6) 0.11(3) Uani 0.25 1 d PU . .
H13H H -0.0343 0.5844 -0.3839 0.105 Uiso 0.25 1 d PR . .
H13W H -0.0638 0.5739 -0.3027 0.105 Uiso 0.25 1 d PR . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O2 Al1 O4 97.0(5) . .
O2 Al1 O6 84.6(5) . .
O4 Al1 O6 85.0(5) . .
O2 Al1 O1 178.1(5) . .
O4 Al1 O1 84.8(5) . .
O6 Al1 O1 94.7(5) . .
O2 Al1 O3 95.9(5) . .
O4 Al1 O3 96.0(5) . .
O6 Al1 O3 178.7(5) . .
O1 Al1 O3 84.7(5) . .
O2 Al1 O5 84.3(5) . .
O4 Al1 O5 178.8(5) . .
O6 Al1 O5 95.1(5) . .
O1 Al1 O5 94.0(5) . .
O3 Al1 O5 83.9(5) . .
O9 Mo1 O13 105.9(5) . .
O9 Mo1 O18 97.6(6) . .
O13 Mo1 O18 98.8(5) . .
O9 Mo1 O11 100.8(5) . .
O13 Mo1 O11 99.0(5) . .
O18 Mo1 O11 149.7(4) . .
O9 Mo1 O5 91.3(5) . .
O13 Mo1 O5 161.9(5) . .
O18 Mo1 O5 84.0(4) . .
O11 Mo1 O5 71.8(4) . .
O9 Mo1 O2 157.1(5) . .
O13 Mo1 O2 96.1(4) . .
O18 Mo1 O2 72.5(4) . .
O11 Mo1 O2 81.4(4) . .
O5 Mo1 O2 67.5(3) . .
O17 Mo2 O22 106.0(6) . .
O17 Mo2 O11 97.3(5) . .
O22 Mo2 O11 100.8(5) . .
O17 Mo2 O10 100.6(5) . .
O22 Mo2 O10 97.4(5) . .
O11 Mo2 O10 149.8(4) . .
O17 Mo2 O5 159.9(5) . .
O22 Mo2 O5 93.1(5) . .
O11 Mo2 O5 72.6(4) . .
O10 Mo2 O5 82.6(4) . .
O17 Mo2 O3 93.8(5) . .
O22 Mo2 O3 159.1(5) . .
O11 Mo2 O3 82.9(4) . .
O10 Mo2 O3 71.9(4) . .
O5 Mo2 O3 68.1(4) . .
O14 Mo3 O12 105.4(6) . .
O14 Mo3 O10 99.2(5) . .
O12 Mo3 O10 103.0(5) . .
O14 Mo3 O23 101.5(5) . .
O12 Mo3 O23 93.2(5) . .
O10 Mo3 O23 149.2(4) . .
O14 Mo3 O1 90.8(5) . .
O12 Mo3 O1 160.2(4) . .
O10 Mo3 O1 85.2(4) . .
O23 Mo3 O1 72.1(4) . .
O14 Mo3 O3 156.9(5) . .
O12 Mo3 O3 97.4(5) . .
O10 Mo3 O3 71.4(4) . .
O23 Mo3 O3 80.8(4) . .
O1 Mo3 O3 67.9(4) . .
O16 Mo4 O21 105.9(6) . .
O16 Mo4 O24 97.0(6) . .
O21 Mo4 O24 102.3(5) . .
O16 Mo4 O23 99.8(6) . .
O21 Mo4 O23 97.6(5) . .
O24 Mo4 O23 149.2(4) . .
O16 Mo4 O4 161.2(5) . .
O21 Mo4 O4 91.8(5) . .
O24 Mo4 O4 72.6(4) . .
O23 Mo4 O4 83.6(4) . .
O16 Mo4 O1 95.5(5) . .
O21 Mo4 O1 157.4(5) . .
O24 Mo4 O1 81.9(4) . .
O23 Mo4 O1 71.0(4) . .
O4 Mo4 O1 68.0(3) . .
O7 Mo5 O8 105.9(8) . .
O7 Mo5 O20 101.6(6) . .
O8 Mo5 O20 97.8(6) . .
O7 Mo5 O24 97.7(6) . .
O8 Mo5 O24 99.9(6) . .
O20 Mo5 O24 149.0(4) . .
O7 Mo5 O6 94.3(6) . .
O8 Mo5 O6 159.0(6) . .
O20 Mo5 O6 71.9(4) . .
O24 Mo5 O6 82.8(4) . .
O7 Mo5 O4 159.3(6) . .
O8 Mo5 O4 93.4(6) . .
O20 Mo5 O4 82.8(4) . .
O24 Mo5 O4 70.9(4) . .
O6 Mo5 O4 67.6(4) . .
O19 Mo6 O15 106.9(6) . .
O19 Mo6 O20 100.7(6) . .
O15 Mo6 O20 99.2(5) . .
O19 Mo6 O18 95.7(5) . .
O15 Mo6 O18 100.7(5) . .
O20 Mo6 O18 149.2(4) . .
O19 Mo6 O2 158.7(5) . .
O15 Mo6 O2 92.4(5) . .
O20 Mo6 O2 84.6(4) . .
O18 Mo6 O2 71.3(4) . .
O19 Mo6 O6 94.8(5) . .
O15 Mo6 O6 157.9(5) . .
O20 Mo6 O6 71.5(4) . .
O18 Mo6 O6 81.4(4) . .
O2 Mo6 O6 67.1(4) . .
O25 Cu1 N1 96.6(6) . .
O25 Cu1 O26 82.3(5) . .
N1 Cu1 O26 174.1(6) . .
O25 Cu1 N2 174.6(6) . .
N1 Cu1 N2 85.9(7) . .
O26 Cu1 N2 94.8(7) . .
O25 Cu1 Tb1 42.5(3) . .
N1 Cu1 Tb1 138.5(5) . .
O26 Cu1 Tb1 41.6(3) . .
N2 Cu1 Tb1 135.5(6) . .
O13 Tb1 O26 111.2(4) 2_775 .
O13 Tb1 O1W 88.5(4) 2_775 .
O26 Tb1 O1W 148.2(4) . .
O13 Tb1 O25 82.6(4) 2_775 .
O26 Tb1 O25 65.7(4) . .
O1W Tb1 O25 144.3(4) . .
O13 Tb1 O2W 145.0(4) 2_775 .
O26 Tb1 O2W 94.8(4) . .
O1W Tb1 O2W 80.1(4) . .
O25 Tb1 O2W 87.7(4) . .
O13 Tb1 O12 71.5(4) 2_775 .
O26 Tb1 O12 84.4(4) . .
O1W Tb1 O12 78.5(4) . .
O25 Tb1 O12 129.8(4) . .
O2W Tb1 O12 136.4(4) . .
O13 Tb1 O28 142.3(4) 2_775 .
O26 Tb1 O28 61.2(4) . .
O1W Tb1 O28 87.8(4) . .
O25 Tb1 O28 119.6(4) . .
O2W Tb1 O28 70.7(4) . .
O12 Tb1 O28 71.0(4) . .
O13 Tb1 O27 73.2(4) 2_775 .
O26 Tb1 O27 125.2(4) . .
O1W Tb1 O27 83.5(4) . .
O25 Tb1 O27 60.8(4) . .
O2W Tb1 O27 72.7(4) . .
O12 Tb1 O27 140.5(4) . .
O28 Tb1 O27 143.3(4) . .
O13 Tb1 Cu1 91.5(3) 2_775 .
O26 Tb1 Cu1 33.8(3) . .
O1W Tb1 Cu1 177.4(3) . .
O25 Tb1 Cu1 33.2(3) . .
O2W Tb1 Cu1 98.5(3) . .
O12 Tb1 Cu1 104.0(3) . .
O28 Tb1 Cu1 93.8(3) . .
O27 Tb1 Cu1 94.0(3) . .
Al1 O1 Mo3 105.8(5) . .
Al1 O1 Mo4 103.1(4) . .
Mo3 O1 Mo4 93.5(4) . .
Al1 O1 H1D 117.0 . .
Mo3 O1 H1D 117.1 . .
Mo4 O1 H1D 117.1 . .
Al1 O2 Mo1 104.3(5) . .
Al1 O2 Mo6 104.5(5) . .
Mo1 O2 Mo6 92.3(4) . .
Al1 O2 H2D 117.4 . .
Mo1 O2 H2D 117.4 . .
Mo6 O2 H2D 117.4 . .
Al1 O3 Mo2 103.3(5) . .
Al1 O3 Mo3 101.7(5) . .
Mo2 O3 Mo3 91.6(4) . .
Al1 O3 H3A 118.6 . .
Mo2 O3 H3A 118.6 . .
Mo3 O3 H3A 118.6 . .
Al1 O4 Mo4 104.1(5) . .
Al1 O4 Mo5 102.9(5) . .
Mo4 O4 Mo5 91.8(4) . .
Al1 O4 H4A 117.9 . .
Mo4 O4 H4A 118.0 . .
Mo5 O4 H4A 118.0 . .
Al1 O5 Mo2 104.7(5) . .
Al1 O5 Mo1 103.9(4) . .
Mo2 O5 Mo1 92.8(4) . .
Al1 O5 H5A 117.2 . .
Mo2 O5 H5A 117.3 . .
Mo1 O5 H5A 117.4 . .
Al1 O6 Mo5 104.5(5) . .
Al1 O6 Mo6 103.7(5) . .
Mo5 O6 Mo6 92.3(4) . .
Al1 O6 H6A 117.5 . .
Mo5 O6 H6A 117.5 . .
Mo6 O6 H6A 117.5 . .
Mo3 O10 Mo2 121.3(5) . .
Mo2 O11 Mo1 116.3(5) . .
Mo1 O18 Mo6 118.2(5) . .
Mo6 O20 Mo5 119.0(6) . .
Mo4 O23 Mo3 117.2(5) . .
Mo4 O24 Mo5 119.1(6) . .
C8 O25 Cu1 124.3(10) . .
C8 O25 Tb1 130.5(10) . .
Cu1 O25 Tb1 104.3(5) . .
C18 O26 Cu1 123.1(12) . .
C18 O26 Tb1 130.9(12) . .
Cu1 O26 Tb1 104.6(5) . .
C3 O27 C1 116.9(13) . .
C3 O27 Tb1 117.5(9) . .
C1 O27 Tb1 125.2(11) . .
C17 O28 C2 116.2(14) . .
C17 O28 Tb1 118.5(10) . .
C2 O28 Tb1 125.3(10) . .
O27 C1 H1A 109.5 . .
O27 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O27 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
O28 C2 H2A 109.5 . .
O28 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
O28 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
C4 C3 O27 125.3(17) . .
C4 C3 C8 120.8(18) . .
O27 C3 C8 114.0(14) . .
C3 C4 C5 119.9(18) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
C6 C5 C4 120.1(19) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C7 123(2) . .
C5 C6 H6 118.5 . .
C7 C6 H6 118.5 . .
C9 C7 C8 126.5(17) . .
C9 C7 C6 117.7(19) . .
C8 C7 C6 115.7(18) . .
O25 C8 C3 116.0(15) . .
O25 C8 C7 123.6(15) . .
C3 C8 C7 120.4(16) . .
N1 C9 C7 123.5(17) . .
N1 C9 H9 118.3 . .
C7 C9 H9 118.3 . .
N1 C10 C11 108.5(17) . .
N1 C10 H10A 110.0 . .
C11 C10 H10A 110.0 . .
N1 C10 H10B 110.0 . .
C11 C10 H10B 110.0 . .
H10A C10 H10B 108.4 . .
N2 C11 C10 111.9(18) . .
N2 C11 H11A 109.2 . .
C10 C11 H11A 109.2 . .
N2 C11 H11B 109.2 . .
C10 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
N2 C12 C13 125.8(17) . .
N2 C12 H12 117.1 . .
C13 C12 H12 117.1 . .
C14 C13 C18 120(2) . .
C14 C13 C12 117.5(17) . .
C18 C13 C12 122.2(17) . .
C15 C14 C13 120.3(19) . .
C15 C14 H14 119.8 . .
C13 C14 H14 119.8 . .
C14 C15 C16 119.0(19) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C17 C16 C15 122(2) . .
C17 C16 H16 118.9 . .
C15 C16 H16 118.9 . .
C16 C17 O28 127.6(19) . .
C16 C17 C18 120.7(18) . .
O28 C17 C18 111.7(15) . .
O26 C18 C17 117.5(16) . .
O26 C18 C13 125.2(18) . .
C17 C18 C13 117.3(16) . .
C9 N1 C10 120.5(17) . .
C9 N1 Cu1 125.4(12) . .
C10 N1 Cu1 114.0(13) . .
C12 N2 C11 125.5(18) . .
C12 N2 Cu1 124.6(15) . .
C11 N2 Cu1 109.9(15) . .
Mo3 O12 Tb1 149.6(6) . .
Mo1 O13 Tb1 163.4(7) . 2_775
Tb1 O1W H1AW 116.5 . .
Tb1 O1W H1BW 134.6 . .
H1AW O1W H1BW 107.7 . .
Tb1 O2W H2AW 121.9 . .
Tb1 O2W H2BW 116.3 . .
H2AW O2W H2BW 111.0 . .
O30 C30 H30A 109.5 . .
O30 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
O30 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C30 O30 H30D 133.8 . .
H3AW O3W H3BW 107.7 . .
H4AW O4W H4BW 107.7 . .
H5AW O5W H5BW 107.7 . .
H6AW O6W H6BW 107.7 . .
H7AW O7W H7BW 107.7 . .
H8AW O8W H8BW 107.7 . .
H9AW O9W H9BW 107.7 . .
H1OD O10W H10E 107.7 . .
H11D O11W H11E 107.7 . .
H12D O12W H12E 107.7 . .
H13H O13W H13W 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al1 O2 1.881(11) .
Al1 O4 1.895(11) .
Al1 O6 1.897(12) .
Al1 O1 1.904(11) .
Al1 O3 1.908(12) .
Al1 O5 1.911(11) .
Mo1 O9 1.685(11) .
Mo1 O13 1.738(10) .
Mo1 O18 1.894(11) .
Mo1 O11 1.940(11) .
Mo1 O5 2.280(9) .
Mo1 O2 2.296(10) .
Mo2 O17 1.693(12) .
Mo2 O22 1.701(11) .
Mo2 O11 1.929(10) .
Mo2 O10 1.934(11) .
Mo2 O5 2.257(11) .
Mo2 O3 2.299(10) .
Mo3 O14 1.700(11) .
Mo3 O12 1.727(12) .
Mo3 O10 1.891(10) .
Mo3 O23 1.947(10) .
Mo3 O1 2.244(11) .
Mo3 O3 2.351(10) .
Mo4 O16 1.711(12) .
Mo4 O21 1.713(11) .
Mo4 O24 1.898(11) .
Mo4 O23 1.933(11) .
Mo4 O4 2.280(10) .
Mo4 O1 2.300(10) .
Mo5 O7 1.673(15) .
Mo5 O8 1.728(13) .
Mo5 O20 1.924(12) .
Mo5 O24 1.937(11) .
Mo5 O6 2.280(11) .
Mo5 O4 2.324(11) .
Mo6 O19 1.691(14) .
Mo6 O15 1.711(11) .
Mo6 O20 1.913(11) .
Mo6 O18 1.966(11) .
Mo6 O2 2.298(11) .
Mo6 O6 2.303(10) .
Cu1 O25 1.897(11) .
Cu1 N1 1.903(17) .
Cu1 O26 1.931(13) .
Cu1 N2 1.939(15) .
Cu1 Tb1 3.358(3) .
Tb1 O13 2.299(10) 2_775
Tb1 O26 2.302(11) .
Tb1 O1W 2.333(11) .
Tb1 O25 2.342(11) .
Tb1 O2W 2.377(12) .
Tb1 O12 2.402(12) .
Tb1 O28 2.628(12) .
Tb1 O27 2.655(11) .
O1 H1D 0.9800 .
O2 H2D 0.9800 .
O3 H3A 0.9799 .
O4 H4A 0.9800 .
O5 H5A 0.9799 .
O6 H6A 0.9800 .
O25 C8 1.33(2) .
O26 C18 1.31(2) .
O27 C3 1.38(2) .
O27 C1 1.41(2) .
O28 C17 1.38(2) .
O28 C2 1.42(2) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 H2A 0.9800 .
C2 H2B 0.9800 .
C2 H2C 0.9800 .
C3 C4 1.37(2) .
C3 C8 1.40(2) .
C4 C5 1.39(3) .
C4 H4 0.9500 .
C5 C6 1.34(3) .
C5 H5 0.9500 .
C6 C7 1.42(3) .
C6 H6 0.9500 .
C7 C9 1.41(3) .
C7 C8 1.42(3) .
C9 N1 1.30(2) .
C9 H9 0.9500 .
C10 N1 1.47(2) .
C10 C11 1.51(3) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 N2 1.42(3) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 N2 1.26(3) .
C12 C13 1.47(3) .
C12 H12 0.9500 .
C13 C14 1.39(3) .
C13 C18 1.42(2) .
C14 C15 1.35(3) .
C14 H14 0.9500 .
C15 C16 1.41(3) .
C15 H15 0.9500 .
C16 C17 1.32(2) .
C16 H16 0.9500 .
C17 C18 1.40(3) .
O13 Tb1 2.299(10) 2_775
O1W H1AW 0.8501 .
O1W H1BW 0.8500 .
O2W H2AW 0.8493 .
O2W H2BW 0.8498 .
C30 O30 1.48(6) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
O30 H30D 0.8236 .
O3W H3AW 0.8500 .
O3W H3BW 0.8501 .
O4W H4AW 0.8500 .
O4W H4BW 0.8500 .
O5W H5AW 0.8500 .
O5W H5BW 0.8501 .
O6W H6AW 0.8500 .
O6W H6BW 0.8500 .
O7W H7AW 0.8501 .
O7W H7BW 0.8499 .
O8W H8AW 0.8500 .
O8W H8BW 0.8500 .
O9W H9AW 0.8500 .
O9W H9BW 0.8500 .
O10W H1OD 0.8500 .
O10W H10E 0.8500 .
O11W H11D 0.8499 .
O11W H11E 0.8500 .
O12W H12D 0.8500 .
O12W H12E 0.8500 .
O13W H13H 0.8501 .
O13W H13W 0.8499 .
