#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:58:05 +0100 (Sat 26 de Mar de 2016) $
#$Revision: 180204 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/98/7109841.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_7109841
loop_
_publ_author_name
'Nathalie Bridonneau'
'Lise-Marie Chamoreau'
'Philippe P. Laine'
'Wolfgang Wernsdorfer'
'Valerie Marvaud'
_publ_section_title
;
 A new versatile class of hetero-tetra-metallic assemblies: highlighting
 single-molecule magnet behaviour
;
_journal_name_full               Chem.Commun.
_journal_page_first              9476
_journal_paper_doi               10.1039/c3cc45037f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety
'C52 H52 Cu2 N20 O16 Tb2 Mo2, 2(C30 H22 N6 Ru), 2(N O3), 24 (H2 O)'
_chemical_formula_sum            'C112 H144 Cl0 Cu2 Mo2 N34 O46 Ru2 Tb2'
_chemical_formula_weight         3541.55
_chemical_name_systematic
;
?
;
_space_group_IT_number           70
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      70
_symmetry_space_group_name_Hall  '-F 2uv 2vw'
_symmetry_space_group_name_H-M   'F d d d :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.9246(7)
_cell_length_b                   29.8958(9)
_cell_length_c                   41.9514(14)
_cell_measurement_reflns_used    9939
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      29.93
_cell_measurement_theta_min      2.28
_cell_volume                     28751.4(16)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'DIAMOND. Crystal Impact GbR, Bonn, Germany'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0334
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       58
_diffrn_reflns_limit_l_min       -58
_diffrn_reflns_number            55017
_diffrn_reflns_theta_full        29.97
_diffrn_reflns_theta_max         29.97
_diffrn_reflns_theta_min         1.94
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.725
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS, Bruker AXS Inc., Madison,
Wisconsin, USA.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             14256
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.592
_refine_diff_density_min         -1.065
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     441
_refine_ls_number_reflns         10367
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0383
_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)+(0.0394P)²+409.0241P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1061
_reflns_number_gt                7462
_reflns_number_total             10367
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c3cc45037f.txt
_cod_data_source_block           nb4_90_0m
_cod_original_sg_symbol_H-M      'F d d d'
_cod_database_code               7109841
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/4, -y+1/4, z'
'x, -y+1/4, -z+1/4'
'-x+1/4, y, -z+1/4'
'x, y+1/2, z+1/2'
'-x+1/4, -y+3/4, z+1/2'
'x, -y+3/4, -z+3/4'
'-x+1/4, y+1/2, -z+3/4'
'x+1/2, y, z+1/2'
'-x+3/4, -y+1/4, z+1/2'
'x+1/2, -y+1/4, -z+3/4'
'-x+3/4, y, -z+3/4'
'x+1/2, y+1/2, z'
'-x+3/4, -y+3/4, z'
'x+1/2, -y+3/4, -z+1/4'
'-x+3/4, y+1/2, -z+1/4'
'-x, -y, -z'
'x-1/4, y-1/4, -z'
'-x, y-1/4, z-1/4'
'x-1/4, -y, z-1/4'
'-x, -y+1/2, -z+1/2'
'x-1/4, y+1/4, -z+1/2'
'-x, y+1/4, z+1/4'
'x-1/4, -y+1/2, z+1/4'
'-x+1/2, -y, -z+1/2'
'x+1/4, y-1/4, -z+1/2'
'-x+1/2, y-1/4, z+1/4'
'x+1/4, -y, z+1/4'
'-x+1/2, -y+1/2, -z'
'x+1/4, y+1/4, -z'
'-x+1/2, y+1/4, z-1/4'
'x+1/4, -y+1/2, z-1/4'
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
Mo1 Mo 0.948493(16) 0.1250 0.1250 0.01448(8) Uani 1 2 d S
Tb1 Tb 1.1250 0.1250 0.031575(5) 0.01770(6) Uani 1 2 d S
Cu1 Cu 1.1250 0.1250 -0.048422(14) 0.02655(14) Uani 1 2 d S
O1 O 1.10584(12) 0.08539(8) -0.01441(6) 0.0243(5) Uani 1 1 d .
O2 O 1.10167(12) 0.04258(8) 0.03776(6) 0.0241(5) Uani 1 1 d .
N1 N 1.06029(14) 0.11953(11) 0.07628(7) 0.0257(6) Uani 1 1 d .
N2 N 0.99705(16) 0.22901(11) 0.11724(8) 0.0330(8) Uani 1 1 d .
N3 N 0.83833(15) 0.05822(11) 0.10599(8) 0.0295(7) Uani 1 1 d .
N4 N 0.91105(16) 0.15517(11) 0.05152(8) 0.0305(7) Uani 1 1 d .
N5 N 1.10037(16) 0.08483(13) -0.08134(8) 0.0327(8) Uani 1 1 d .
C1 C 1.02133(15) 0.11934(11) 0.09352(8) 0.0200(6) Uani 1 1 d .
C2 C 0.98018(16) 0.19312(12) 0.12069(8) 0.0220(7) Uani 1 1 d .
C3 C 0.87600(17) 0.08150(11) 0.11300(8) 0.0215(6) Uani 1 1 d .
C4 C 0.92127(16) 0.14414(12) 0.07720(8) 0.0214(7) Uani 1 1 d .
C5 C 1.1031(2) 0.01887(14) 0.06781(10) 0.0374(10) Uani 1 1 d .
H5A H 1.0637 0.0088 0.0733 0.056 Uiso 1 1 calc R
H5B H 1.1176 0.0389 0.0846 0.056 Uiso 1 1 calc R
H5C H 1.1290 -0.0071 0.0660 0.056 Uiso 1 1 calc R
C6 C 1.08709(16) 0.01785(12) 0.01067(9) 0.0232(7) Uani 1 1 d .
C7 C 1.07046(19) -0.02654(13) 0.01061(11) 0.0326(9) Uani 1 1 d .
H7 H 1.0673 -0.0428 0.0300 0.039 Uiso 1 1 calc R
C8 C 1.0583(2) -0.04714(14) -0.01863(12) 0.0388(10) Uani 1 1 d .
H8 H 1.0465 -0.0776 -0.0191 0.047 Uiso 1 1 calc R
C9 C 1.06335(19) -0.02388(15) -0.04657(11) 0.0366(10) Uani 1 1 d .
H9 H 1.0554 -0.0386 -0.0662 0.044 Uiso 1 1 calc R
C10 C 1.08000(17) 0.02128(13) -0.04693(9) 0.0280(8) Uani 1 1 d .
C11 C 1.09117(16) 0.04261(12) -0.01753(8) 0.0215(7) Uani 1 1 d .
C12 C 1.08382(18) 0.04427(15) -0.07767(9) 0.0330(9) Uani 1 1 d .
H12 H 1.0733 0.0279 -0.0962 0.040 Uiso 1 1 calc R
C13 C 1.1005(2) 0.10783(18) -0.11215(10) 0.0442(11) Uani 1 1 d .
H13A H 1.0626 0.1229 -0.1156 0.053 Uiso 1 1 calc R
H13B H 1.1066 0.0860 -0.1296 0.053 Uiso 1 1 calc R
Ru1 Ru 0.8750 0.3750 0.009529(10) 0.02419(9) Uani 1 2 d S
N6 N 0.84116(15) 0.33369(11) 0.04438(8) 0.0298(7) Uani 1 1 d .
N7 N 0.93477(14) 0.32699(11) 0.01087(8) 0.0300(7) Uani 1 1 d .
N8 N 0.93002(16) 0.39598(14) -0.02614(9) 0.0373(8) Uani 1 1 d .
C14 C 0.7918(2) 0.33931(16) 0.06109(11) 0.0402(10) Uani 1 1 d .
H14 H 0.7680 0.3645 0.0565 0.048 Uiso 1 1 calc R
C15 C 0.7739(3) 0.31004(18) 0.08479(12) 0.0519(13) Uani 1 1 d .
H15 H 0.7384 0.3151 0.0959 0.062 Uiso 1 1 calc R
C16 C 0.8078(3) 0.27390(19) 0.09192(13) 0.0561(15) Uani 1 1 d .
H16 H 0.7964 0.2537 0.1082 0.067 Uiso 1 1 calc R
C17 C 0.8580(3) 0.26707(16) 0.07548(12) 0.0466(12) Uani 1 1 d .
H17 H 0.8817 0.2419 0.0802 0.056 Uiso 1 1 calc R
C18 C 0.8752(2) 0.29722(13) 0.05136(10) 0.0342(9) Uani 1 1 d .
C19 C 0.9284(2) 0.29357(13) 0.03258(11) 0.0347(9) Uani 1 1 d .
C20 C 0.9707(2) 0.26051(16) 0.03467(15) 0.0509(14) Uani 1 1 d .
H20 H 0.9670 0.2368 0.0496 0.061 Uiso 1 1 calc R
C21 C 1.0176(2) 0.26289(18) 0.01470(18) 0.0633(18) Uani 1 1 d .
H21 H 1.0468 0.2404 0.0160 0.076 Uiso 1 1 calc R
C22 C 1.0241(2) 0.29654(18) -0.00699(15) 0.0523(14) Uani 1 1 d .
H22 H 1.0572 0.2976 -0.0206 0.063 Uiso 1 1 calc R
C23 C 0.98077(19) 0.32954(15) -0.00877(12) 0.0376(10) Uani 1 1 d .
C24 C 0.97719(19) 0.36753(17) -0.03066(12) 0.0417(11) Uani 1 1 d .
C25 C 1.0159(3) 0.3744(2) -0.05526(15) 0.0608(15) Uani 1 1 d .
H25 H 1.0487 0.3553 -0.0578 0.073 Uiso 1 1 calc R
C26 C 1.0070(3) 0.4089(3) -0.07599(17) 0.079(2) Uani 1 1 d .
H26 H 1.0334 0.4137 -0.0931 0.095 Uiso 1 1 calc R
C27 C 0.9597(3) 0.4369(3) -0.07205(17) 0.080(2) Uani 1 1 d .
H27 H 0.9529 0.4607 -0.0866 0.096 Uiso 1 1 calc R
C28 C 0.9221(2) 0.4297(2) -0.04636(14) 0.0542(14) Uani 1 1 d .
H28 H 0.8900 0.4493 -0.0433 0.065 Uiso 1 1 calc R
O1W O 1.21868(12) 0.09671(10) 0.01675(6) 0.0304(6) Uani 1 1 d .
H1A H 1.2291(6) 0.09795(11) 0.0016(8) 0.046 Uiso 1 1 d R
H1B H 1.2433(12) 0.09425(16) 0.0268(5) 0.046 Uiso 1 1 d R
O2W O 1.02065(17) 0.16192(13) -0.04620(8) 0.0516(10) Uani 1 1 d .
H2A H 1.0153(3) 0.1873(13) -0.0507(3) 0.077 Uiso 1 1 d R
H2B H 0.9949(14) 0.1440(9) -0.0526(3) 0.077 Uiso 1 1 d R
O3W O 0.7636(2) -0.00803(17) 0.07667(12) 0.0866(18) Uani 1 1 d .
H3A H 0.7898(18) 0.0097(13) 0.0823(4) 0.130 Uiso 1 1 d R
H3B H 0.735(2) 0.0089(12) 0.0814(4) 0.130 Uiso 1 1 d R
N9 N 0.6197(10) 0.2782(7) 0.1044(4) 0.164(9) Uiso 0.50 1 d PD
O5 O 0.6036(7) 0.2728(5) 0.0696(3) 0.145(6) Uiso 0.50 1 d PD
O3 O 0.6250 0.3112(6) 0.1250 0.226(7) Uiso 1 2 d SD
O4 O 0.5898(9) 0.2540(6) 0.1233(5) 0.200(9) Uiso 0.50 1 d PD
O4WA O 0.9433(3) 0.1259(3) -0.09149(18) 0.0478(16) Uiso 0.50 1 d P
O4WB O 0.9500(6) 0.1025(5) -0.0785(3) 0.106(4) Uiso 0.50 1 d P
O5WA O 0.9774(3) 0.0712(2) -0.14237(16) 0.0405(15) Uiso 0.50 1 d P
O5WB O 0.9424(5) 0.0606(3) -0.1346(2) 0.076(3) Uiso 0.50 1 d P
O6WA O 0.6589(5) 0.3988(4) 0.0558(3) 0.065(3) Uiso 0.50 1 d P
O6WB O 0.6613(7) 0.3827(5) 0.0633(4) 0.108(5) Uiso 0.50 1 d P
O7W O 0.8501(4) 0.1743(4) -0.0088(2) 0.158(3) Uiso 1 1 d .
O8WA O 0.7500 0.2500 0.0000 0.169(5) Uiso 1 2 d S
O8WB O 0.6747(14) 0.2925(11) 0.0042(8) 0.277(14) 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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ru Ru -1.2594 0.8363 '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'
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
C1 Mo1 C1 77.13(18) 3 .
C1 Mo1 C3 142.19(13) 3 .
C1 Mo1 C3 114.07(13) . .
C1 Mo1 C3 114.07(13) 3 3
C1 Mo1 C3 142.19(13) . 3
C3 Mo1 C3 80.01(19) . 3
C1 Mo1 C2 73.46(13) 3 .
C1 Mo1 C2 76.18(13) . .
C3 Mo1 C2 143.11(13) . .
C3 Mo1 C2 73.33(13) 3 .
C1 Mo1 C2 76.18(13) 3 3
C1 Mo1 C2 73.46(13) . 3
C3 Mo1 C2 73.33(13) . 3
C3 Mo1 C2 143.11(13) 3 3
C2 Mo1 C2 140.88(19) . 3
C1 Mo1 C4 71.06(13) 3 3
C1 Mo1 C4 140.62(13) . 3
C3 Mo1 C4 80.60(13) . 3
C3 Mo1 C4 73.99(13) 3 3
C2 Mo1 C4 114.81(13) . 3
C2 Mo1 C4 76.85(13) 3 3
C1 Mo1 C4 140.62(13) 3 .
C1 Mo1 C4 71.06(13) . .
C3 Mo1 C4 73.99(13) . .
C3 Mo1 C4 80.60(13) 3 .
C2 Mo1 C4 76.85(13) . .
C2 Mo1 C4 114.81(13) 3 .
C4 Mo1 C4 146.68(19) 3 .
O1 Tb1 O1 66.43(12) 2_755 .
O1 Tb1 O1W 76.81(10) 2_755 2_755
O1 Tb1 O1W 78.05(10) . 2_755
O1 Tb1 O1W 78.05(10) 2_755 .
O1 Tb1 O1W 76.81(10) . .
O1W Tb1 O1W 149.84(13) 2_755 .
O1 Tb1 N1 120.11(10) 2_755 2_755
O1 Tb1 N1 143.85(10) . 2_755
O1W Tb1 N1 137.35(10) 2_755 2_755
O1W Tb1 N1 70.83(10) . 2_755
O1 Tb1 N1 143.85(10) 2_755 .
O1 Tb1 N1 120.11(10) . .
O1W Tb1 N1 70.83(10) 2_755 .
O1W Tb1 N1 137.35(10) . .
N1 Tb1 N1 77.03(15) 2_755 .
O1 Tb1 O2 63.01(8) 2_755 2_755
O1 Tb1 O2 128.69(8) . 2_755
O1W Tb1 O2 82.66(10) 2_755 2_755
O1W Tb1 O2 100.43(9) . 2_755
N1 Tb1 O2 73.92(10) 2_755 2_755
N1 Tb1 O2 96.71(10) . 2_755
O1 Tb1 O2 128.69(8) 2_755 .
O1 Tb1 O2 63.01(8) . .
O1W Tb1 O2 100.43(9) 2_755 .
O1W Tb1 O2 82.66(10) . .
N1 Tb1 O2 96.71(10) 2_755 .
N1 Tb1 O2 73.92(10) . .
O2 Tb1 O2 168.26(11) 2_755 .
O1 Tb1 Cu1 33.22(6) 2_755 .
O1 Tb1 Cu1 33.22(6) . .
O1W Tb1 Cu1 74.92(6) 2_755 .
O1W Tb1 Cu1 74.92(6) . .
N1 Tb1 Cu1 141.48(8) 2_755 .
N1 Tb1 Cu1 141.48(8) . .
O2 Tb1 Cu1 95.87(6) 2_755 .
O2 Tb1 Cu1 95.87(6) . .
O1 Cu1 O1 83.02(15) 2_755 .
O1 Cu1 N5 94.72(13) 2_755 2_755
O1 Cu1 N5 175.97(14) . 2_755
O1 Cu1 N5 175.97(14) 2_755 .
O1 Cu1 N5 94.72(13) . .
N5 Cu1 N5 87.7(2) 2_755 .
O1 Cu1 Tb1 41.51(7) 2_755 .
O1 Cu1 Tb1 41.51(7) . .
N5 Cu1 Tb1 136.14(11) 2_755 .
N5 Cu1 Tb1 136.14(11) . .
C11 O1 Cu1 125.6(2) . .
C11 O1 Tb1 128.7(2) . .
Cu1 O1 Tb1 105.27(11) . .
C6 O2 C5 117.1(3) . .
C6 O2 Tb1 118.8(2) . .
C5 O2 Tb1 124.1(2) . .
C1 N1 Tb1 166.9(3) . .
C12 N5 C13 123.5(4) . .
C12 N5 Cu1 126.5(3) . .
C13 N5 Cu1 110.0(3) . .
N1 C1 Mo1 175.1(3) . .
N2 C2 Mo1 177.6(3) . .
N3 C3 Mo1 178.4(3) . .
N4 C4 Mo1 175.0(3) . .
O2 C5 H5A 109.5 . .
O2 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
O2 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C7 C6 O2 125.2(3) . .
C7 C6 C11 121.7(4) . .
O2 C6 C11 113.1(3) . .
C6 C7 C8 118.6(4) . .
C6 C7 H7 120.7 . .
C8 C7 H7 120.7 . .
C9 C8 C7 120.7(4) . .
C9 C8 H8 119.6 . .
C7 C8 H8 119.6 . .
C8 C9 C10 121.4(4) . .
C8 C9 H9 119.3 . .
C10 C9 H9 119.3 . .
C9 C10 C11 118.3(4) . .
C9 C10 C12 118.5(4) . .
C11 C10 C12 123.1(3) . .
O1 C11 C6 116.3(3) . .
O1 C11 C10 124.5(3) . .
C6 C11 C10 119.2(3) . .
N5 C12 C10 124.6(3) . .
N5 C12 H12 117.7 . .
C10 C12 H12 117.7 . .
N5 C13 C13 108.6(3) . 2_755
N5 C13 H13A 110.0 . .
C13 C13 H13A 110.0 2_755 .
N5 C13 H13B 110.0 . .
C13 C13 H13B 110.0 2_755 .
H13A C13 H13B 108.4 . .
N7 Ru1 N7 176.7(2) 14_655 .
N7 Ru1 N8 102.92(14) 14_655 .
N7 Ru1 N8 79.50(16) . .
N7 Ru1 N8 79.50(16) 14_655 14_655
N7 Ru1 N8 102.92(14) . 14_655
N8 Ru1 N8 86.5(2) . 14_655
N7 Ru1 N6 78.86(14) 14_655 14_655
N7 Ru1 N6 98.80(13) . 14_655
N8 Ru1 N6 95.88(15) . 14_655
N8 Ru1 N6 158.21(15) 14_655 14_655
N7 Ru1 N6 98.80(13) 14_655 .
N7 Ru1 N6 78.86(14) . .
N8 Ru1 N6 158.21(15) . .
N8 Ru1 N6 95.88(15) 14_655 .
N6 Ru1 N6 89.86(19) 14_655 .
C14 N6 C18 117.9(4) . .
C14 N6 Ru1 127.7(3) . .
C18 N6 Ru1 114.3(3) . .
C23 N7 C19 122.5(4) . .
C23 N7 Ru1 119.0(3) . .
C19 N7 Ru1 118.4(3) . .
C28 N8 C24 118.9(4) . .
C28 N8 Ru1 127.7(3) . .
C24 N8 Ru1 113.0(3) . .
N6 C14 C15 123.1(5) . .
N6 C14 H14 118.5 . .
C15 C14 H14 118.5 . .
C16 C15 C14 119.2(5) . .
C16 C15 H15 120.4 . .
C14 C15 H15 120.4 . .
C17 C16 C15 119.4(5) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C16 C17 C18 120.3(5) . .
C16 C17 H17 119.8 . .
C18 C17 H17 119.8 . .
N6 C18 C17 120.1(4) . .
N6 C18 C19 114.9(4) . .
C17 C18 C19 125.0(4) . .
N7 C19 C20 119.4(5) . .
N7 C19 C18 113.4(3) . .
C20 C19 C18 127.2(5) . .
C21 C20 C19 118.3(5) . .
C21 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
C22 C21 C20 122.2(5) . .
C22 C21 H21 118.9 . .
C20 C21 H21 118.9 . .
C21 C22 C23 118.6(5) . .
C21 C22 H22 120.7 . .
C23 C22 H22 120.7 . .
N7 C23 C22 119.0(5) . .
N7 C23 C24 112.7(4) . .
C22 C23 C24 128.3(5) . .
C25 C24 N8 120.8(5) . .
C25 C24 C23 123.4(5) . .
N8 C24 C23 115.7(4) . .
C26 C25 C24 119.6(6) . .
C26 C25 H25 120.2 . .
C24 C25 H25 120.2 . .
C25 C26 C27 120.0(6) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C26 C27 C28 119.0(6) . .
C26 C27 H27 120.5 . .
C28 C27 H27 120.5 . .
N8 C28 C27 121.6(6) . .
N8 C28 H28 119.2 . .
C27 C28 H28 119.2 . .
Tb1 O1W H1A 122.7 . .
Tb1 O1W H1B 126.7 . .
H1A O1W H1B 106.4 . .
H2A O2W H2B 115.2 . .
H3A O3W H3B 96.4 . .
O4 N9 O3 94.0(15) . .
O4 N9 O4 71(2) . 4_655
O3 N9 O4 84.1(12) . 4_655
O4 N9 O5 113.9(19) . .
O3 N9 O5 137.3(16) . .
O4 N9 O5 134.2(19) 4_655 .
N9 O3 N9 82.9(18) . 4_655
N9 O4 N9 77.2(16) . 4_655
N9 O4 O4 61.3(14) . 4_655
N9 O4 O4 47.9(10) 4_655 4_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C1 2.136(3) 3
Mo1 C1 2.136(3) .
Mo1 C3 2.169(4) .
Mo1 C3 2.169(4) 3
Mo1 C2 2.170(4) .
Mo1 C2 2.170(4) 3
Mo1 C4 2.177(4) 3
Mo1 C4 2.177(4) .
Tb1 O1 2.306(2) 2_755
Tb1 O1 2.306(2) .
Tb1 O1W 2.390(3) 2_755
Tb1 O1W 2.390(3) .
Tb1 N1 2.397(3) 2_755
Tb1 N1 2.397(3) .
Tb1 O2 2.535(2) 2_755
Tb1 O2 2.535(2) .
Tb1 Cu1 3.3560(6) .
Cu1 O1 1.906(3) 2_755
Cu1 O1 1.906(3) .
Cu1 N5 1.915(3) 2_755
Cu1 N5 1.915(3) .
O1 C11 1.329(4) .
O2 C6 1.396(4) .
O2 C5 1.447(4) .
N1 C1 1.149(5) .
N2 C2 1.150(5) .
N3 C3 1.147(5) .
N4 C4 1.151(5) .
N5 C12 1.280(6) .
N5 C13 1.464(5) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C7 1.381(5) .
C6 C11 1.399(5) .
C7 C8 1.401(6) .
C7 H7 0.9500 .
C8 C9 1.368(7) .
C8 H8 0.9500 .
C9 C10 1.403(6) .
C9 H9 0.9500 .
C10 C11 1.412(5) .
C10 C12 1.464(6) .
C12 H12 0.9500 .
C13 C13 1.521(10) 2_755
C13 H13A 0.9900 .
C13 H13B 0.9900 .
Ru1 N7 1.985(3) 14_655
Ru1 N7 1.985(3) .
Ru1 N8 2.055(4) .
Ru1 N8 2.055(4) 14_655
Ru1 N6 2.065(3) 14_655
Ru1 N6 2.065(3) .
N6 C14 1.342(6) .
N6 C18 1.372(5) .
N7 C23 1.341(6) .
N7 C19 1.360(6) .
N8 C28 1.329(6) .
N8 C24 1.389(6) .
C14 C15 1.387(6) .
C14 H14 0.9500 .
C15 C16 1.365(8) .
C15 H15 0.9500 .
C16 C17 1.357(8) .
C16 H16 0.9500 .
C17 C18 1.412(6) .
C17 H17 0.9500 .
C18 C19 1.456(7) .
C19 C20 1.387(6) .
C20 C21 1.366(9) .
C20 H20 0.9500 .
C21 C22 1.364(9) .
C21 H21 0.9500 .
C22 C23 1.401(7) .
C22 H22 0.9500 .
C23 C24 1.463(7) .
C24 C25 1.377(7) .
C25 C26 1.364(10) .
C25 H25 0.9500 .
C26 C27 1.378(10) .
C26 H26 0.9500 .
C27 C28 1.397(8) .
C27 H27 0.9500 .
C28 H28 0.9500 .
O1W H1A 0.6815 .
O1W H1B 0.7074 .
O2W H2A 0.7914 .
O2W H2B 0.8408 .
O3W H3A 0.8351 .
O3W H3B 0.8503 .
N9 O4 1.274(16) .
N9 O3 1.316(15) .
N9 O4 1.506(16) 4_655
N9 O5 1.516(15) .
O3 N9 1.316(15) 4_655
O4 N9 1.506(16) 4_655
O4 O4 1.62(4) 4_655
O4WA O4WB 0.901(13) .
O5WA O5WB 0.922(10) .
O6WA O6WB 0.577(17) .
O7W O8WB 1.16(3) 29_655
O8WB O7W 1.16(3) 29_655
