#------------------------------------------------------------------------------
#$Date: 2015-10-09 09:07:57 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161122 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/56/7035650.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_7035650
loop_
_publ_author_name
'Visinescu, Diana'
'Alexandru, Maria-Gabriela'
'Madalan, Augustin M.'
'Pichon, Céline'
'Duhayon, Carine'
'Sutter, Jean-Pascal'
'Andruh, Marius'
_publ_section_title
;
 Magneto-structural variety of new 3d-4f-4(5)d heterotrimetallic
 complexes.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16713
_journal_page_last               16727
_journal_paper_doi               10.1039/c5dt01738f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_sum            'C46 H44 Cu2 Mo N12 O10 Tb'
_chemical_formula_weight         1306.87
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-06-15 deposited with the CCDC.
2015-07-06 downloaded from the CCDC.
;
_cell_angle_alpha                95.112(6)
_cell_angle_beta                 101.921(5)
_cell_angle_gamma                116.803(5)
_cell_formula_units_Z            2
_cell_length_a                   11.4193(7)
_cell_length_b                   12.3706(9)
_cell_length_c                   20.6069(15)
_cell_measurement_reflns_used    26.817
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.49
_cell_volume                     2486.2(3)
_computing_cell_refinement       X-Area
_computing_data_collection       X-Area
_computing_data_reduction        X-Area
_computing_molecular_graphics    'Diamond 3.2 (Branderburg, 2014)'
_computing_publication_material  'WinGX (Farrugia, 2013)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.900
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'STOE-IPDS II'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0723
_diffrn_reflns_av_unetI/netI     0.1009
_diffrn_reflns_laue_measured_fraction_full 0.900
_diffrn_reflns_laue_measured_fraction_max 0.935
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            26817
_diffrn_reflns_point_group_measured_fraction_full 0.900
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         2.490
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.564
_exptl_absorpt_correction_T_max  0.7301
_exptl_absorpt_correction_T_min  0.5933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[c.f. r.h. blessing, acta cryst. (1995), a51, 33-38]
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.746
_exptl_crystal_description       prism
_exptl_crystal_F_000             1298
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.043
_refine_diff_density_min         -1.684
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     659
_refine_ls_number_reflns         13551
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.926
_refine_ls_R_factor_all          0.1067
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0476P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1174
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8281
_reflns_number_total             13551
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01738f2.cif
_cod_data_source_block           Compound_4
_cod_depositor_comments
'Adding full bibliography for 7035647--7035658.cif.'
_cod_database_code               7035650
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2014-3
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8904(9) 0.4541(9) 0.4189(4) 0.080(3) Uani 1 1 d . . . . .
H1A H 0.9735 0.5086 0.4091 0.121 Uiso 1 1 calc R U . . .
H1B H 0.8712 0.5000 0.4513 0.121 Uiso 1 1 calc R U . . .
H1C H 0.9005 0.3891 0.4372 0.121 Uiso 1 1 calc R U . . .
C2 C 0.6504(7) 0.3190(6) 0.3626(3) 0.0446(15) Uani 1 1 d . . . . .
C3 C 0.6084(9) 0.3250(8) 0.4191(4) 0.062(2) Uani 1 1 d . . . . .
H3 H 0.6668 0.3853 0.4579 0.075 Uiso 1 1 calc R U . . .
C4 C 0.4750(11) 0.2387(11) 0.4179(5) 0.082(3) Uani 1 1 d . . . . .
H4 H 0.4446 0.2391 0.4564 0.099 Uiso 1 1 calc R U . . .
C5 C 0.3907(9) 0.1540(10) 0.3593(4) 0.076(3) Uani 1 1 d . . . . .
H5 H 0.3013 0.0992 0.3581 0.091 Uiso 1 1 calc R U . . .
C6 C 0.4338(7) 0.1469(7) 0.3012(4) 0.0503(17) Uani 1 1 d . . . . .
C7 C 0.5660(6) 0.2341(6) 0.3013(3) 0.0372(13) Uani 1 1 d . . . . .
C8 C 0.3420(7) 0.0495(8) 0.2438(4) 0.060(2) Uani 1 1 d . . . . .
H8 H 0.2601 -0.0073 0.2504 0.072 Uiso 1 1 calc R U . . .
C9 C 0.2493(10) -0.0895(9) 0.1408(6) 0.105(4) Uani 1 1 d . . . . .
H9A H 0.2805 -0.1502 0.1458 0.125 Uiso 1 1 calc R U . . .
H9B H 0.1679 -0.1171 0.1564 0.125 Uiso 1 1 calc R U . . .
C10 C 0.2129(13) -0.0885(12) 0.0711(7) 0.136(6) Uani 1 1 d . . . . .
H10A H 0.1706 -0.0359 0.0667 0.163 Uiso 1 1 calc R U . . .
H10B H 0.1422 -0.1719 0.0484 0.163 Uiso 1 1 calc R U . . .
C11 C 0.3123(8) -0.0504(8) 0.0324(4) 0.066(2) Uani 1 1 d . . . . .
H11A H 0.2657 -0.0657 -0.0151 0.080 Uiso 1 1 calc R U . . .
H11B H 0.3593 -0.0990 0.0368 0.080 Uiso 1 1 calc R U . . .
C12 C 0.4343(7) 0.1467(7) 0.0113(3) 0.0499(18) Uani 1 1 d . . . . .
H12 H 0.3828 0.1046 -0.0329 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5281(8) 0.2767(8) 0.0196(3) 0.0499(17) Uani 1 1 d . . . . .
C14 C 0.5165(10) 0.3293(10) -0.0366(4) 0.068(2) Uani 1 1 d . . . . .
H14 H 0.4518 0.2801 -0.0773 0.082 Uiso 1 1 calc R U . . .
C15 C 0.5989(12) 0.4521(11) -0.0330(4) 0.080(3) Uani 1 1 d . . . . .
H15 H 0.5904 0.4861 -0.0710 0.096 Uiso 1 1 calc R U . . .
C16 C 0.6954(10) 0.5266(9) 0.0275(4) 0.065(2) Uani 1 1 d . . . . .
H16 H 0.7524 0.6101 0.0297 0.078 Uiso 1 1 calc R U . . .
C17 C 0.7067(7) 0.4772(7) 0.0839(3) 0.0441(15) Uani 1 1 d . . . . .
C18 C 0.6239(6) 0.3494(6) 0.0818(3) 0.0384(13) Uani 1 1 d . . . . .
C19 C 0.8908(10) 0.6707(7) 0.1502(5) 0.067(2) Uani 1 1 d . . . . .
H19A H 0.9453 0.7096 0.1962 0.100 Uiso 1 1 calc R U . . .
H19B H 0.9487 0.6716 0.1223 0.100 Uiso 1 1 calc R U . . .
H19C H 0.8438 0.7150 0.1341 0.100 Uiso 1 1 calc R U . . .
C20 C 0.4624(7) 0.4040(8) 0.1956(4) 0.058(2) Uani 1 1 d . . . . .
H20A H 0.4623 0.3545 0.1570 0.086 Uiso 1 1 calc R U . . .
H20B H 0.3983 0.3516 0.2176 0.086 Uiso 1 1 calc R U . . .
H20C H 0.4368 0.4638 0.1812 0.086 Uiso 1 1 calc R U . . .
C21 C 0.6112(7) 0.5420(7) 0.3008(3) 0.0457(16) Uani 1 1 d . . . . .
C22 C 0.5059(9) 0.5385(9) 0.3246(4) 0.064(2) Uani 1 1 d . . . . .
H22 H 0.4159 0.4815 0.3015 0.077 Uiso 1 1 calc R U . . .
C23 C 0.5353(10) 0.6211(11) 0.3836(5) 0.088(3) Uani 1 1 d . . . . .
H23 H 0.4644 0.6202 0.3994 0.105 Uiso 1 1 calc R U . . .
C24 C 0.6679(10) 0.7037(10) 0.4185(5) 0.079(3) Uani 1 1 d . . . . .
H24 H 0.6862 0.7588 0.4578 0.095 Uiso 1 1 calc R U . . .
C25 C 0.7769(8) 0.7059(8) 0.3955(4) 0.059(2) Uani 1 1 d . . . . .
C26 C 0.7489(7) 0.6248(6) 0.3368(3) 0.0436(15) Uani 1 1 d . . . . .
C27 C 0.9121(9) 0.7896(9) 0.4379(4) 0.068(3) Uani 1 1 d . . . . .
H27 H 0.9175 0.8400 0.4759 0.082 Uiso 1 1 calc R U . . .
C28 C 1.1504(12) 0.8964(13) 0.4822(6) 0.126(6) Uani 0.4 1 d . . P A 1
H28A H 1.1294 0.9595 0.4989 0.151 Uiso 0.4 1 calc R U P A 1
H28B H 1.1593 0.8550 0.5193 0.151 Uiso 0.4 1 calc R U P A 1
C29 C 1.265(2) 0.953(2) 0.4758(10) 0.065(6) Uani 0.4 1 d . . P A 1
H29A H 1.3261 1.0003 0.5203 0.078 Uiso 0.4 1 calc R U P A 1
H29B H 1.2653 1.0123 0.4480 0.078 Uiso 0.4 1 calc R U P A 1
C30 C 1.3311(9) 0.8804(9) 0.4446(4) 0.076(3) Uani 0.4 1 d . . P A 1
H30A H 1.4168 0.9402 0.4381 0.092 Uiso 0.4 1 calc R U P A 1
H30B H 1.3521 0.8353 0.4772 0.092 Uiso 0.4 1 calc R U P A 1
C28A C 1.1504(12) 0.8964(13) 0.4822(6) 0.126(6) Uani 0.6 1 d . . P A 2
H28C H 1.1826 0.9751 0.4680 0.151 Uiso 0.6 1 calc R U P A 2
H28D H 1.1272 0.9069 0.5241 0.151 Uiso 0.6 1 calc R U P A 2
C29A C 1.2594(17) 0.8681(16) 0.4957(7) 0.070(4) Uani 0.6 1 d . . P A 2
H29C H 1.2233 0.7836 0.5023 0.084 Uiso 0.6 1 calc R U P A 2
H29D H 1.3248 0.9217 0.5381 0.084 Uiso 0.6 1 calc R U P A 2
C30A C 1.3311(9) 0.8804(9) 0.4446(4) 0.076(3) Uani 0.6 1 d . . P A 2
H30C H 1.4091 0.8681 0.4615 0.092 Uiso 0.6 1 calc R U P A 2
H30D H 1.3655 0.9641 0.4368 0.092 Uiso 0.6 1 calc R U P A 2
C31 C 1.3116(7) 0.7790(7) 0.3389(4) 0.0559(19) Uani 1 1 d . . . . .
H31 H 1.4058 0.8296 0.3534 0.067 Uiso 1 1 calc R U . . .
C32 C 1.2605(7) 0.6974(7) 0.2746(4) 0.0473(16) Uani 1 1 d . . . . .
C33 C 1.3556(7) 0.7072(8) 0.2377(5) 0.067(2) Uani 1 1 d . . . . .
H33 H 1.4462 0.7687 0.2550 0.080 Uiso 1 1 calc R U . . .
C34 C 1.3180(9) 0.6299(9) 0.1785(5) 0.076(3) Uani 1 1 d . . . . .
H34 H 1.3808 0.6404 0.1540 0.091 Uiso 1 1 calc R U . . .
C35 C 1.1818(8) 0.5320(8) 0.1535(4) 0.064(2) Uani 1 1 d . . . . .
H35 H 1.1560 0.4762 0.1132 0.077 Uiso 1 1 calc R U . . .
C36 C 1.0882(7) 0.5195(6) 0.1886(4) 0.0464(16) Uani 1 1 d . . . . .
C37 C 1.1239(6) 0.6023(6) 0.2490(3) 0.0413(14) Uani 1 1 d . . . . .
C38 C 0.9189(9) 0.3239(8) 0.1159(5) 0.071(3) Uani 1 1 d . . . . .
H38A H 0.8235 0.2660 0.1060 0.106 Uiso 1 1 calc R U . . .
H38B H 0.9385 0.3530 0.0757 0.106 Uiso 1 1 calc R U . . .
H38C H 0.9716 0.2840 0.1310 0.106 Uiso 1 1 calc R U . . .
C39 C 0.9921(6) 0.9268(5) 0.2761(3) 0.0381(13) Uani 1 1 d . . . . .
C40 C 0.7348(6) 0.8374(6) 0.2202(4) 0.0425(15) Uani 1 1 d . . . . .
C41 C 0.7107(6) 1.0290(6) 0.1828(3) 0.0432(15) Uani 1 1 d . . . . .
C42 C 0.8990(7) 1.2101(6) 0.2701(4) 0.0455(15) Uani 1 1 d . . . . .
C43 C 0.8901(7) 0.9726(8) 0.1494(3) 0.0484(17) Uani 1 1 d . . . . .
C44 C 1.0747(8) 1.1564(8) 0.2361(5) 0.065(2) Uani 1 1 d . . . . .
C45 C 1.0144(9) 1.1116(8) 0.3522(4) 0.063(2) Uani 1 1 d . . . . .
C46 C 0.7494(7) 0.9986(7) 0.3154(4) 0.0537(19) Uani 1 1 d . . . . .
Cu1 Cu 0.50807(7) 0.14786(7) 0.15477(4) 0.03710(17) Uani 1 1 d . . . . .
Cu2 Cu 1.04342(8) 0.71940(7) 0.34950(4) 0.03975(18) Uani 1 1 d . . . . .
Tb1 Tb 0.79705(3) 0.43318(3) 0.24133(2) 0.03040(7) Uani 1 1 d . . . . .
Mo1 Mo 0.88328(5) 1.02915(5) 0.25059(3) 0.03374(12) Uani 1 1 d . . . . .
N1 N 0.3556(6) 0.0293(5) 0.1856(3) 0.0547(16) Uani 1 1 d . . . . .
N2 N 0.4129(6) 0.0824(5) 0.0564(3) 0.0454(13) Uani 1 1 d . . . . .
N3 N 1.0249(7) 0.8039(7) 0.4302(3) 0.068(2) Uani 1 1 d . . . . .
N4 N 1.2460(6) 0.7923(5) 0.3796(3) 0.0502(14) Uani 1 1 d . . . . .
N5 N 1.0481(6) 0.8729(5) 0.2910(3) 0.0484(14) Uani 1 1 d . . . . .
N6 N 0.6531(6) 0.7330(6) 0.2033(3) 0.0555(15) Uani 1 1 d . . . . .
N7 N 0.6222(6) 1.0344(6) 0.1505(3) 0.0566(17) Uani 1 1 d . . . . .
N8 N 0.9025(6) 1.3047(6) 0.2763(3) 0.0539(16) Uani 1 1 d . . . . .
N9 N 0.8913(8) 0.9401(9) 0.0960(4) 0.079(2) Uani 1 1 d . . . . .
N10 N 1.1734(9) 1.2235(9) 0.2248(7) 0.119(4) Uani 1 1 d . . . . .
N11 N 1.0908(9) 1.1576(9) 0.4053(4) 0.095(3) Uani 1 1 d . . . . .
N12 N 0.6749(8) 0.9812(8) 0.3478(4) 0.082(3) Uani 1 1 d . . . . .
O1 O 0.7796(5) 0.4011(5) 0.3574(2) 0.0485(12) Uani 1 1 d . . . . .
O2 O 0.6122(4) 0.2422(4) 0.2475(2) 0.0390(10) Uani 1 1 d . . . . .
O1W O 0.8566(17) 0.7883(12) -0.0464(8) 0.203(6) Uani 1 1 d . . . . .
O3 O 0.6438(4) 0.3075(4) 0.1372(2) 0.0389(9) Uani 1 1 d . . . . .
O2W O 0.7969(16) 0.5516(14) 0.5807(11) 0.278(11) Uani 1 1 d . . . . .
O4 O 0.7919(5) 0.5438(4) 0.1475(2) 0.0461(11) Uani 1 1 d . . . . .
O5 O 0.5971(4) 0.4670(4) 0.2425(2) 0.0427(10) Uani 1 1 d . . . . .
O6 O 0.8461(4) 0.6182(4) 0.3111(2) 0.0367(9) Uani 1 1 d . . . . .
O7 O 1.0262(4) 0.5876(4) 0.2796(2) 0.0399(10) Uani 1 1 d . . . . .
O8 O 0.9536(5) 0.4267(4) 0.1680(2) 0.0491(12) Uani 1 1 d . . . . .
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'
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'
Mo Mo -1.6832 0.6857 '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'
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 C1 H1A 109.5 . .
O1 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
O1 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
C3 C2 O1 123.9(6) . .
C3 C2 C7 123.7(7) . .
O1 C2 C7 112.3(6) . .
C2 C3 C4 118.8(7) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
C5 C4 C3 119.0(8) . .
C5 C4 H4 120.5 . .
C3 C4 H4 120.5 . .
C4 C5 C6 122.4(8) . .
C4 C5 H5 118.8 . .
C6 C5 H5 118.8 . .
C5 C6 C7 119.1(7) . .
C5 C6 C8 118.6(7) . .
C7 C6 C8 122.3(7) . .
O2 C7 C6 123.9(6) . .
O2 C7 C2 119.2(6) . .
C6 C7 C2 116.9(6) . .
N1 C8 C6 129.6(7) . .
N1 C8 H8 115.2 . .
C6 C8 H8 115.2 . .
C10 C9 N1 116.1(10) . .
C10 C9 H9A 108.3 . .
N1 C9 H9A 108.3 . .
C10 C9 H9B 108.3 . .
N1 C9 H9B 108.3 . .
H9A C9 H9B 107.4 . .
C9 C10 C11 122.1(12) . .
C9 C10 H10A 106.8 . .
C11 C10 H10A 106.8 . .
C9 C10 H10B 106.8 . .
C11 C10 H10B 106.8 . .
H10A C10 H10B 106.6 . .
C10 C11 N2 111.1(7) . .
C10 C11 H11A 109.4 . .
N2 C11 H11A 109.4 . .
C10 C11 H11B 109.4 . .
N2 C11 H11B 109.4 . .
H11A C11 H11B 108.0 . .
N2 C12 C13 128.4(6) . .
N2 C12 H12 115.8 . .
C13 C12 H12 115.8 . .
C14 C13 C18 120.7(8) . .
C14 C13 C12 116.8(7) . .
C18 C13 C12 122.5(7) . .
C15 C14 C13 120.8(8) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 120.2(9) . .
C14 C15 H15 119.9 . .
C16 C15 H15 119.9 . .
C17 C16 C15 120.0(9) . .
C17 C16 H16 120.0 . .
C15 C16 H16 120.0 . .
C16 C17 O4 125.0(7) . .
C16 C17 C18 121.4(7) . .
O4 C17 C18 113.5(6) . .
O3 C18 C13 124.9(7) . .
O3 C18 C17 118.1(5) . .
C13 C18 C17 116.9(6) . .
O4 C19 H19A 109.5 . .
O4 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
O4 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
O5 C20 H20A 109.5 . .
O5 C20 H20B 109.5 . .
H20A C20 H20B 109.5 . .
O5 C20 H20C 109.5 . .
H20A C20 H20C 109.5 . .
H20B C20 H20C 109.5 . .
C22 C21 O5 125.6(7) . .
C22 C21 C26 121.1(6) . .
O5 C21 C26 113.4(5) . .
C21 C22 C23 119.3(8) . .
C21 C22 H22 120.4 . .
C23 C22 H22 120.4 . .
C24 C23 C22 120.6(8) . .
C24 C23 H23 119.7 . .
C22 C23 H23 119.7 . .
C23 C24 C25 120.5(8) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C26 C25 C24 119.4(8) . .
C26 C25 C27 124.0(7) . .
C24 C25 C27 116.6(7) . .
O6 C26 C25 123.9(6) . .
O6 C26 C21 117.0(5) . .
C25 C26 C21 119.1(6) . .
N3 C27 C25 128.5(6) . .
N3 C27 H27 115.8 . .
C25 C27 H27 115.8 . .
C29 C28 N3 127.9(13) . .
C29 C28 H28A 105.3 . .
N3 C28 H28A 105.3 . .
C29 C28 H28B 105.3 . .
N3 C28 H28B 105.3 . .
H28A C28 H28B 106.0 . .
C28 C29 C30 119.9(18) . .
C28 C29 H29A 107.3 . .
C30 C29 H29A 107.3 . .
C28 C29 H29B 107.3 . .
C30 C29 H29B 107.3 . .
H29A C29 H29B 106.9 . .
N4 C30 C29 115.3(10) . .
N4 C30 H30A 108.4 . .
C29 C30 H30A 108.4 . .
N4 C30 H30B 108.4 . .
C29 C30 H30B 108.4 . .
H30A C30 H30B 107.5 . .
H29C C29A H29D 107.4 . .
N4 C31 C32 129.0(6) . .
N4 C31 H31 115.5 . .
C32 C31 H31 115.5 . .
C37 C32 C33 119.1(6) . .
C37 C32 C31 123.3(6) . .
C33 C32 C31 117.4(6) . .
C34 C33 C32 121.5(7) . .
C34 C33 H33 119.3 . .
C32 C33 H33 119.3 . .
C33 C34 C35 119.6(7) . .
C33 C34 H34 120.2 . .
C35 C34 H34 120.2 . .
C36 C35 C34 120.1(7) . .
C36 C35 H35 120.0 . .
C34 C35 H35 120.0 . .
C35 C36 O8 123.9(6) . .
C35 C36 C37 121.2(6) . .
O8 C36 C37 114.9(6) . .
O7 C37 C36 118.3(5) . .
O7 C37 C32 123.3(6) . .
C36 C37 C32 118.5(6) . .
O8 C38 H38A 109.5 . .
O8 C38 H38B 109.5 . .
H38A C38 H38B 109.5 . .
O8 C38 H38C 109.5 . .
H38A C38 H38C 109.5 . .
H38B C38 H38C 109.5 . .
N5 C39 Mo1 178.1(6) . .
N6 C40 Mo1 179.4(7) . .
N7 C41 Mo1 175.9(6) . .
N8 C42 Mo1 175.7(7) . .
N9 C43 Mo1 178.4(9) . .
N10 C44 Mo1 176.4(11) . .
N11 C45 Mo1 176.3(9) . .
N12 C46 Mo1 177.7(7) . .
O2 Cu1 N1 92.2(2) . .
O2 Cu1 N2 169.5(2) . .
N1 Cu1 N2 95.4(3) . .
O2 Cu1 O3 78.86(18) . .
N1 Cu1 O3 160.5(2) . .
N2 Cu1 O3 91.7(2) . .
O2 Cu1 N7 95.53(19) . 1_545
N1 Cu1 N7 98.1(3) . 1_545
N2 Cu1 N7 90.6(2) . 1_545
O3 Cu1 N7 100.0(2) . 1_545
O2 Cu1 Tb1 40.08(14) . .
N1 Cu1 Tb1 131.17(18) . .
N2 Cu1 Tb1 130.71(19) . .
O3 Cu1 Tb1 39.01(11) . .
N7 Cu1 Tb1 96.79(16) 1_545 .
O6 Cu2 N3 93.1(2) . .
O6 Cu2 O7 76.92(16) . .
N3 Cu2 O7 161.6(3) . .
O6 Cu2 N4 168.1(2) . .
N3 Cu2 N4 96.9(3) . .
O7 Cu2 N4 91.7(2) . .
O6 Cu2 N5 91.72(19) . .
N3 Cu2 N5 91.4(3) . .
O7 Cu2 N5 104.1(2) . .
N4 Cu2 N5 94.4(2) . .
O6 Cu2 Tb1 38.97(11) . .
N3 Cu2 Tb1 127.1(2) . .
O7 Cu2 Tb1 38.97(12) . .
N4 Cu2 Tb1 129.22(17) . .
N5 Cu2 Tb1 106.80(14) . .
O3 Tb1 O7 136.52(15) . .
O3 Tb1 O6 136.80(15) . .
O7 Tb1 O6 62.88(13) . .
O3 Tb1 O2 64.33(14) . .
O7 Tb1 O2 151.21(16) . .
O6 Tb1 O2 119.12(14) . .
O3 Tb1 N8 100.02(18) . 1_545
O7 Tb1 N8 80.78(18) . 1_545
O6 Tb1 N8 122.92(18) . 1_545
O2 Tb1 N8 74.99(18) . 1_545
O3 Tb1 O4 65.17(15) . .
O7 Tb1 O4 83.46(17) . .
O6 Tb1 O4 85.13(15) . .
O2 Tb1 O4 124.86(15) . .
N8 Tb1 O4 134.9(2) 1_545 .
O3 Tb1 O1 127.90(15) . .
O7 Tb1 O1 93.86(16) . .
O6 Tb1 O1 69.36(16) . .
O2 Tb1 O1 63.82(14) . .
N8 Tb1 O1 71.1(2) 1_545 .
O4 Tb1 O1 152.29(16) . .
O3 Tb1 O5 79.13(14) . .
O7 Tb1 O5 124.93(14) . .
O6 Tb1 O5 64.05(14) . .
O2 Tb1 O5 71.77(15) . .
N8 Tb1 O5 143.4(2) 1_545 .
O4 Tb1 O5 78.47(16) . .
O1 Tb1 O5 80.65(16) . .
O3 Tb1 O8 76.20(14) . .
O7 Tb1 O8 63.83(14) . .
O6 Tb1 O8 121.83(14) . .
O2 Tb1 O8 118.69(14) . .
N8 Tb1 O8 67.8(2) 1_545 .
O4 Tb1 O8 67.32(17) . .
O1 Tb1 O8 135.52(17) . .
O5 Tb1 O8 143.83(16) . .
O3 Tb1 Cu2 153.74(11) . .
O7 Tb1 Cu2 32.22(9) . .
O6 Tb1 Cu2 31.45(10) . .
O2 Tb1 Cu2 138.56(9) . .
N8 Tb1 Cu2 99.43(14) 1_545 .
O4 Tb1 Cu2 88.58(11) . .
O1 Tb1 Cu2 75.42(11) . .
O5 Tb1 Cu2 95.39(10) . .
O8 Tb1 Cu2 95.19(10) . .
O3 Tb1 Cu1 32.66(11) . .
O7 Tb1 Cu1 158.98(10) . .
O6 Tb1 Cu1 138.12(10) . .
O2 Tb1 Cu1 31.85(10) . .
N8 Tb1 Cu1 84.66(14) 1_545 .
O4 Tb1 Cu1 96.41(11) . .
O1 Tb1 Cu1 95.66(11) . .
O5 Tb1 Cu1 75.23(10) . .
O8 Tb1 Cu1 96.63(10) . .
Cu2 Tb1 Cu1 168.174(18) . .
C40 Mo1 C44 140.0(3) . .
C40 Mo1 C45 122.4(3) . .
C44 Mo1 C45 76.6(4) . .
C40 Mo1 C42 141.2(2) . .
C44 Mo1 C42 73.7(3) . .
C45 Mo1 C42 75.7(3) . .
C40 Mo1 C46 74.2(3) . .
C44 Mo1 C46 144.5(3) . .
C45 Mo1 C46 74.0(3) . .
C42 Mo1 C46 79.9(3) . .
C40 Mo1 C39 73.5(2) . .
C44 Mo1 C39 81.8(3) . .
C45 Mo1 C39 72.0(3) . .
C42 Mo1 C39 143.1(2) . .
C46 Mo1 C39 107.3(3) . .
C40 Mo1 C41 76.6(3) . .
C44 Mo1 C41 112.6(3) . .
C45 Mo1 C41 139.9(3) . .
C42 Mo1 C41 70.5(2) . .
C46 Mo1 C41 79.3(3) . .
C39 Mo1 C41 146.0(2) . .
C40 Mo1 C43 75.2(3) . .
C44 Mo1 C43 70.6(3) . .
C45 Mo1 C43 140.5(3) . .
C42 Mo1 C43 114.0(3) . .
C46 Mo1 C43 143.7(3) . .
C39 Mo1 C43 82.0(3) . .
C41 Mo1 C43 74.9(2) . .
C8 N1 C9 115.7(7) . .
C8 N1 Cu1 123.0(5) . .
C9 N1 Cu1 121.4(6) . .
C12 N2 C11 116.3(6) . .
C12 N2 Cu1 124.4(5) . .
C11 N2 Cu1 119.2(5) . .
C27 N3 C28 117.4(7) . .
C27 N3 Cu2 124.0(5) . .
C28 N3 Cu2 118.4(6) . .
C31 N4 C30 115.4(6) . .
C31 N4 Cu2 121.0(5) . .
C30 N4 Cu2 122.9(5) . .
C39 N5 Cu2 142.8(6) . .
C41 N7 Cu1 138.8(5) . 1_565
C42 N8 Tb1 148.9(6) . 1_565
C2 O1 C1 117.1(6) . .
C2 O1 Tb1 116.4(4) . .
C1 O1 Tb1 126.5(5) . .
C7 O2 Cu1 126.8(4) . .
C7 O2 Tb1 119.9(4) . .
Cu1 O2 Tb1 108.1(2) . .
C18 O3 Cu1 124.4(4) . .
C18 O3 Tb1 123.9(4) . .
Cu1 O3 Tb1 108.34(19) . .
C17 O4 C19 115.3(6) . .
C17 O4 Tb1 119.1(4) . .
C19 O4 Tb1 124.5(5) . .
C21 O5 C20 115.4(5) . .
C21 O5 Tb1 115.5(4) . .
C20 O5 Tb1 128.4(4) . .
C26 O6 Cu2 126.3(4) . .
C26 O6 Tb1 120.1(4) . .
Cu2 O6 Tb1 109.58(17) . .
C37 O7 Cu2 123.4(4) . .
C37 O7 Tb1 125.9(4) . .
Cu2 O7 Tb1 108.81(17) . .
C36 O8 C38 117.2(5) . .
C36 O8 Tb1 117.0(4) . .
C38 O8 Tb1 124.8(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.441(8) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.356(10) .
C2 O1 1.398(8) .
C2 C7 1.405(8) .
C3 C4 1.405(12) .
C3 H3 0.9300 .
C4 C5 1.366(13) .
C4 H4 0.9300 .
C5 C6 1.396(11) .
C5 H5 0.9300 .
C6 C7 1.404(9) .
C6 C8 1.430(10) .
C7 O2 1.315(7) .
C8 N1 1.258(10) .
C8 H8 0.9300 .
C9 C10 1.413(18) .
C9 N1 1.473(9) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.451(14) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N2 1.477(9) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N2 1.268(10) .
C12 C13 1.444(11) .
C12 H12 0.9300 .
C13 C14 1.390(12) .
C13 C18 1.406(9) .
C14 C15 1.365(14) .
C14 H14 0.9300 .
C15 C16 1.388(13) .
C15 H15 0.9300 .
C16 C17 1.370(10) .
C16 H16 0.9300 .
C17 O4 1.378(8) .
C17 C18 1.421(9) .
C18 O3 1.315(8) .
C19 O4 1.450(9) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 O5 1.441(8) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.374(9) .
C21 O5 1.385(7) .
C21 C26 1.414(9) .
C22 C23 1.390(12) .
C22 H22 0.9300 .
C23 C24 1.371(13) .
C23 H23 0.9300 .
C24 C25 1.410(11) .
C24 H24 0.9300 .
C25 C26 1.382(9) .
C25 C27 1.434(11) .
C26 O6 1.355(7) .
C27 N3 1.266(10) .
C27 H27 0.9300 .
C28 C29 1.22(2) .
C28 N3 1.476(11) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.58(3) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N4 1.474(9) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C29A H29C 0.9700 .
C29A H29D 0.9700 .
C31 N4 1.280(10) .
C31 C32 1.423(10) .
C31 H31 0.9300 .
C32 C37 1.411(8) .
C32 C33 1.419(10) .
C33 C34 1.338(12) .
C33 H33 0.9300 .
C34 C35 1.418(11) .
C34 H34 0.9300 .
C35 C36 1.371(10) .
C35 H35 0.9300 .
C36 O8 1.382(8) .
C36 C37 1.396(9) .
C37 O7 1.344(7) .
C38 O8 1.433(8) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 N5 1.135(8) .
C39 Mo1 2.166(6) .
C40 N6 1.165(8) .
C40 Mo1 2.137(7) .
C41 N7 1.123(8) .
C41 Mo1 2.167(6) .
C42 N8 1.148(8) .
C42 Mo1 2.156(7) .
C43 N9 1.142(9) .
C43 Mo1 2.167(7) .
C44 N10 1.145(10) .
C44 Mo1 2.144(8) .
C45 N11 1.154(10) .
C45 Mo1 2.147(7) .
C46 N12 1.144(9) .
C46 Mo1 2.163(7) .
Cu1 O2 1.960(4) .
Cu1 N1 1.976(6) .
Cu1 N2 1.987(5) .
Cu1 O3 2.008(5) .
Cu1 N7 2.312(6) 1_545
Cu1 Tb1 3.5315(8) .
Cu2 O6 1.953(4) .
Cu2 N3 1.984(6) .
Cu2 O7 1.987(4) .
Cu2 N4 1.994(6) .
Cu2 N5 2.325(6) .
Cu2 Tb1 3.5270(8) .
Tb1 O3 2.342(4) .
Tb1 O7 2.343(4) .
Tb1 O6 2.354(4) .
Tb1 O2 2.392(5) .
Tb1 N8 2.463(6) 1_545
Tb1 O4 2.473(5) .
Tb1 O1 2.493(5) .
Tb1 O5 2.504(4) .
Tb1 O8 2.590(4) .
N7 Cu1 2.312(6) 1_565
N8 Tb1 2.463(6) 1_565
