#------------------------------------------------------------------------------
#$Date: 2015-10-09 09:07:57 +0300 (Fri, 09 Oct 2015) $
#$Revision: 161122 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/56/7035652.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_7035652
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 N12 O10 Tb W'
_chemical_formula_weight         1394.78
_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                95.088(4)
_cell_angle_beta                 101.795(4)
_cell_angle_gamma                116.645(3)
_cell_formula_units_Z            2
_cell_length_a                   11.3977(5)
_cell_length_b                   12.3689(6)
_cell_length_c                   20.5363(10)
_cell_measurement_reflns_used    34535
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.79
_cell_measurement_theta_min      2.20
_cell_volume                     2478.6(2)
_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 0.998
_diffrn_measured_fraction_theta_max 0.990
_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  0.0664
_diffrn_reflns_av_unetI/netI     0.0776
_diffrn_reflns_laue_measured_fraction_full 0.998
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            51385
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.435
_diffrn_reflns_theta_min         2.360
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.638
_exptl_absorpt_correction_T_max  0.2404
_exptl_absorpt_correction_T_min  0.1564
_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    1.869
_exptl_crystal_description       prism
_exptl_crystal_F_000             1362
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.240
_refine_diff_density_min         -2.669
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     658
_refine_ls_number_reflns         19188
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.955
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0530
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0553P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1194
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11863
_reflns_number_total             19188
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt01738f2.cif
_cod_data_source_block           Compound_6
_cod_depositor_comments
'Adding full bibliography for 7035647--7035658.cif.'
_cod_database_code               7035652
_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 0.8889(9) 0.4558(9) 0.4190(4) 0.092(3) Uani 1 1 d . . . . .
H1A H 0.9717 0.5102 0.4089 0.138 Uiso 1 1 calc R U . . .
H1B H 0.8691 0.5017 0.4513 0.138 Uiso 1 1 calc R U . . .
H1C H 0.8996 0.3913 0.4377 0.138 Uiso 1 1 calc R U . . .
C2 C 0.6506(7) 0.3209(6) 0.3627(3) 0.0461(13) Uani 1 1 d . . . . .
C3 C 0.6066(9) 0.3244(8) 0.4199(4) 0.066(2) Uani 1 1 d . . . . .
H3 H 0.6647 0.3830 0.4593 0.080 Uiso 1 1 calc R U . . .
C4 C 0.4754(10) 0.2402(10) 0.4184(5) 0.086(3) Uani 1 1 d . . . . .
H4 H 0.4435 0.2434 0.4563 0.103 Uiso 1 1 calc R U . . .
C5 C 0.3917(8) 0.1512(9) 0.3605(4) 0.076(3) Uani 1 1 d . . . . .
H5 H 0.3043 0.0931 0.3603 0.091 Uiso 1 1 calc R U . . .
C6 C 0.4355(6) 0.1464(6) 0.3023(3) 0.0510(14) Uani 1 1 d . . . . .
C7 C 0.5658(5) 0.2339(5) 0.3016(3) 0.0386(11) Uani 1 1 d . . . . .
C8 C 0.3447(7) 0.0475(7) 0.2447(4) 0.065(2) Uani 1 1 d . . . . .
H8 H 0.2648 -0.0119 0.2519 0.078 Uiso 1 1 calc R U . . .
C9 C 0.2541(11) -0.0924(9) 0.1411(5) 0.118(5) Uani 1 1 d . . . . .
H9A H 0.2918 -0.1488 0.1432 0.142 Uiso 1 1 calc R U . . .
H9B H 0.1747 -0.1260 0.1584 0.142 Uiso 1 1 calc R U . . .
C10 C 0.2119(11) -0.0865(11) 0.0718(6) 0.115(4) Uani 1 1 d . . . . .
H10A H 0.1748 -0.0295 0.0707 0.138 Uiso 1 1 calc R U . . .
H10B H 0.1376 -0.1675 0.0482 0.138 Uiso 1 1 calc R U . . .
C11 C 0.3130(8) -0.0492(7) 0.0328(4) 0.069(2) Uani 1 1 d . . . . .
H11A H 0.2669 -0.0648 -0.0150 0.083 Uiso 1 1 calc R U . . .
H11B H 0.3596 -0.0983 0.0377 0.083 Uiso 1 1 calc R U . . .
C12 C 0.4345(7) 0.1484(7) 0.0113(3) 0.0546(16) Uani 1 1 d . . . . .
H12 H 0.3815 0.1074 -0.0329 0.066 Uiso 1 1 calc R U . . .
C13 C 0.5295(7) 0.2779(7) 0.0203(3) 0.0539(16) Uani 1 1 d . . . . .
C14 C 0.5182(10) 0.3326(10) -0.0364(4) 0.075(2) Uani 1 1 d . . . . .
H14 H 0.4535 0.2844 -0.0771 0.090 Uiso 1 1 calc R U . . .
C15 C 0.6008(13) 0.4548(11) -0.0323(5) 0.096(3) Uani 1 1 d . . . . .
H15 H 0.5924 0.4890 -0.0704 0.115 Uiso 1 1 calc R U . . .
C16 C 0.6969(10) 0.5287(8) 0.0276(4) 0.071(2) Uani 1 1 d . . . . .
H16 H 0.7544 0.6120 0.0302 0.085 Uiso 1 1 calc R U . . .
C17 C 0.7058(7) 0.4766(6) 0.0834(3) 0.0482(14) Uani 1 1 d . . . . .
C18 C 0.6260(6) 0.3518(6) 0.0816(3) 0.0410(12) Uani 1 1 d . . . . .
C19 C 0.8926(10) 0.6691(6) 0.1497(4) 0.076(3) Uani 1 1 d . . . . .
H19A H 0.9478 0.7068 0.1957 0.114 Uiso 1 1 calc R U . . .
H19B H 0.9496 0.6696 0.1210 0.114 Uiso 1 1 calc R U . . .
H19C H 0.8464 0.7145 0.1343 0.114 Uiso 1 1 calc R U . . .
C20 C 0.4627(7) 0.4035(8) 0.1963(4) 0.0621(18) Uani 1 1 d . . . . .
H20A H 0.4619 0.3543 0.1572 0.093 Uiso 1 1 calc R U . . .
H20B H 0.4006 0.3509 0.2191 0.093 Uiso 1 1 calc R U . . .
H20C H 0.4351 0.4625 0.1821 0.093 Uiso 1 1 calc R U . . .
C21 C 0.6133(7) 0.5437(6) 0.3016(4) 0.0507(14) Uani 1 1 d . . . . .
C22 C 0.5086(8) 0.5419(9) 0.3245(4) 0.075(2) Uani 1 1 d . . . . .
H22 H 0.4186 0.4869 0.3005 0.090 Uiso 1 1 calc R U . . .
C23 C 0.5371(10) 0.6234(11) 0.3843(5) 0.094(3) Uani 1 1 d . . . . .
H23 H 0.4666 0.6211 0.4012 0.113 Uiso 1 1 calc R U . . .
C24 C 0.6710(10) 0.7072(11) 0.4180(5) 0.093(3) Uani 1 1 d . . . . .
H24 H 0.6903 0.7643 0.4565 0.112 Uiso 1 1 calc R U . . .
C25 C 0.7767(8) 0.7069(7) 0.3950(4) 0.0613(18) Uani 1 1 d . . . . .
C26 C 0.7506(7) 0.6257(6) 0.3365(3) 0.0473(13) Uani 1 1 d . . . . .
C27 C 0.9129(9) 0.7915(8) 0.4373(4) 0.073(2) Uani 1 1 d . . . . .
H27 H 0.9187 0.8428 0.4751 0.087 Uiso 1 1 calc R U . . .
C28 C 1.1514(11) 0.8968(12) 0.4820(6) 0.118(5) Uani 0.5 1 d . . P A 1
H28A H 1.1313 0.9610 0.4983 0.141 Uiso 0.5 1 calc R U P A 1
H28B H 1.1597 0.8559 0.5195 0.141 Uiso 0.5 1 calc R U P A 1
C29 C 1.265(2) 0.950(2) 0.4742(12) 0.104(8) Uani 0.5 1 d . . P A 1
H29A H 1.3263 0.9997 0.5183 0.124 Uiso 0.5 1 calc R U P A 1
H29B H 1.2638 1.0077 0.4452 0.124 Uiso 0.5 1 calc R U P A 1
C30 C 1.3319(9) 0.8789(9) 0.4446(5) 0.085(3) Uani 0.5 1 d . . P A 1
H30A H 1.4180 0.9383 0.4383 0.103 Uiso 0.5 1 calc R U P A 1
H30B H 1.3516 0.8332 0.4773 0.103 Uiso 0.5 1 calc R U P A 1
C28A C 1.1514(11) 0.8968(12) 0.4820(6) 0.118(5) Uani 0.5 1 d . . P A 2
H28C H 1.1851 0.9755 0.4678 0.141 Uiso 0.5 1 calc R U P A 2
H28D H 1.1273 0.9078 0.5239 0.141 Uiso 0.5 1 calc R U P A 2
C29A C 1.2569(16) 0.8659(14) 0.4956(6) 0.054(3) Uani 0.5 1 d . . P A 2
H29C H 1.2184 0.7808 0.5011 0.065 Uiso 0.5 1 calc R U P A 2
H29D H 1.3214 0.9172 0.5386 0.065 Uiso 0.5 1 calc R U P A 2
C30A C 1.3319(9) 0.8789(9) 0.4446(5) 0.085(3) Uani 0.5 1 d . . P A 2
H30C H 1.4085 0.8646 0.4615 0.103 Uiso 0.5 1 calc R U P A 2
H30D H 1.3680 0.9629 0.4372 0.103 Uiso 0.5 1 calc R U P A 2
C31 C 1.3132(7) 0.7780(7) 0.3384(4) 0.0607(18) Uani 1 1 d . . . . .
H31 H 1.4074 0.8278 0.3531 0.073 Uiso 1 1 calc R U . . .
C32 C 1.2599(7) 0.6947(6) 0.2735(4) 0.0577(17) Uani 1 1 d . . . . .
C33 C 1.3553(7) 0.7050(8) 0.2372(5) 0.076(3) Uani 1 1 d . . . . .
H33 H 1.4458 0.7663 0.2544 0.091 Uiso 1 1 calc R U . . .
C34 C 1.3169(9) 0.6271(10) 0.1781(6) 0.090(3) Uani 1 1 d . . . . .
H34 H 1.3805 0.6372 0.1539 0.108 Uiso 1 1 calc R U . . .
C35 C 1.1823(9) 0.5302(9) 0.1518(5) 0.076(2) Uani 1 1 d . . . . .
H35 H 1.1575 0.4753 0.1112 0.092 Uiso 1 1 calc R U . . .
C36 C 1.0871(7) 0.5177(6) 0.1873(4) 0.0529(15) Uani 1 1 d . . . . .
C37 C 1.1231(6) 0.6011(5) 0.2481(3) 0.0446(13) Uani 1 1 d . . . . .
C38 C 0.9175(9) 0.3236(8) 0.1148(5) 0.078(3) Uani 1 1 d . . . . .
H38A H 0.8223 0.2656 0.1057 0.116 Uiso 1 1 calc R U . . .
H38B H 0.9353 0.3534 0.0744 0.116 Uiso 1 1 calc R U . . .
H38C H 0.9710 0.2837 0.1288 0.116 Uiso 1 1 calc R U . . .
C39 C 0.9919(5) 0.9266(5) 0.2750(3) 0.0400(11) Uani 1 1 d . . . . .
C40 C 0.7324(6) 0.8342(6) 0.2204(3) 0.0430(13) Uani 1 1 d . . . . .
C41 C 0.7123(6) 1.0286(5) 0.1829(3) 0.0442(13) Uani 1 1 d . . . . .
C42 C 0.8986(6) 1.2092(6) 0.2696(3) 0.0473(14) Uani 1 1 d . . . . .
C43 C 0.8893(7) 0.9680(7) 0.1499(4) 0.0527(15) Uani 1 1 d . . . . .
C44 C 1.0751(7) 1.1543(7) 0.2358(5) 0.068(2) Uani 1 1 d . . . . .
C45 C 1.0142(8) 1.1114(7) 0.3526(4) 0.0624(19) Uani 1 1 d . . . . .
C46 C 0.7502(7) 0.9991(6) 0.3144(3) 0.0532(16) Uani 1 1 d . . . . .
Cu1 Cu 0.50898(6) 0.14931(6) 0.15481(3) 0.03752(14) Uani 1 1 d . . . . .
Cu2 Cu 1.04397(7) 0.71898(6) 0.34902(4) 0.04372(16) Uani 1 1 d . . . . .
Tb1 Tb 0.79751(2) 0.43326(2) 0.24142(2) 0.03205(6) Uani 1 1 d . . . . .
W1 W 0.88339(2) 1.02852(2) 0.25044(2) 0.03409(6) Uani 1 1 d . . . . .
N1 N 0.3584(5) 0.0303(5) 0.1862(3) 0.0572(15) Uani 1 1 d . . . . .
N2 N 0.4148(5) 0.0843(5) 0.0565(3) 0.0482(12) Uani 1 1 d . . . . .
N3 N 1.0259(7) 0.8043(6) 0.4291(3) 0.0717(19) Uani 1 1 d . . . . .
N4 N 1.2448(5) 0.7911(5) 0.3784(3) 0.0519(13) Uani 1 1 d . . . . .
N5 N 1.0490(5) 0.8726(5) 0.2898(3) 0.0497(12) Uani 1 1 d . . . . .
N6 N 0.6540(6) 0.7330(5) 0.2033(3) 0.0570(14) Uani 1 1 d . . . . .
N7 N 0.6232(6) 1.0349(6) 0.1487(3) 0.0596(15) Uani 1 1 d . . . . .
N8 N 0.9023(6) 1.3042(5) 0.2766(4) 0.0592(15) Uani 1 1 d . . . . .
N9 N 0.8910(8) 0.9387(9) 0.0954(4) 0.082(2) Uani 1 1 d . . . . .
N10 N 1.1737(9) 1.2237(8) 0.2260(7) 0.125(4) Uani 1 1 d . . . . .
N11 N 1.0883(9) 1.1543(10) 0.4059(4) 0.107(3) Uani 1 1 d . . . . .
N12 N 0.6750(8) 0.9813(8) 0.3475(4) 0.087(3) Uani 1 1 d . . . . .
O1 O 0.7794(5) 0.4027(4) 0.3581(2) 0.0520(11) Uani 1 1 d . . . . .
O2 O 0.6134(4) 0.2436(3) 0.24731(19) 0.0377(8) Uani 1 1 d . . . . .
O1W O 0.8613(16) 0.7919(13) -0.0446(7) 0.189(5) Uani 1 1 d . . . . .
O3 O 0.6441(4) 0.3072(3) 0.13727(18) 0.0373(8) Uani 1 1 d . . . . .
O2W O 0.7991(17) 0.5523(16) 0.5817(11) 0.274(10) Uani 1 1 d . . . . .
O4 O 0.7936(5) 0.5436(4) 0.1467(2) 0.0502(10) Uani 1 1 d . . . . .
O5 O 0.5990(4) 0.4681(4) 0.2421(2) 0.0452(9) Uani 1 1 d . . . . .
O6 O 0.8480(4) 0.6204(4) 0.3111(2) 0.0415(8) Uani 1 1 d . . . . .
O7 O 1.0281(4) 0.5878(4) 0.2789(2) 0.0459(10) Uani 1 1 d . . . . .
O8 O 0.9532(4) 0.4252(4) 0.1677(2) 0.0553(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'
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'
W W -0.8490 6.8722 '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 124.2(6) . .
C3 C2 C7 122.4(6) . .
O1 C2 C7 113.4(5) . .
C2 C3 C4 119.3(7) . .
C2 C3 H3 120.3 . .
C4 C3 H3 120.3 . .
C5 C4 C3 119.9(7) . .
C5 C4 H4 120.1 . .
C3 C4 H4 120.1 . .
C4 C5 C6 121.3(7) . .
C4 C5 H5 119.4 . .
C6 C5 H5 119.4 . .
C5 C6 C7 120.0(6) . .
C5 C6 C8 118.2(6) . .
C7 C6 C8 121.8(6) . .
O2 C7 C6 124.7(5) . .
O2 C7 C2 118.2(5) . .
C6 C7 C2 117.1(5) . .
N1 C8 C6 129.0(6) . .
N1 C8 H8 115.5 . .
C6 C8 H8 115.5 . .
C10 C9 N1 113.9(9) . .
C10 C9 H9A 108.8 . .
N1 C9 H9A 108.8 . .
C10 C9 H9B 108.8 . .
N1 C9 H9B 108.8 . .
H9A C9 H9B 107.7 . .
C9 C10 C11 118.6(10) . .
C9 C10 H10A 107.7 . .
C11 C10 H10A 107.7 . .
C9 C10 H10B 107.7 . .
C11 C10 H10B 107.7 . .
H10A C10 H10B 107.1 . .
C10 C11 N2 111.2(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 127.6(5) . .
N2 C12 H12 116.2 . .
C13 C12 H12 116.2 . .
C18 C13 C14 119.0(7) . .
C18 C13 C12 124.4(6) . .
C14 C13 C12 116.6(6) . .
C15 C14 C13 120.9(8) . .
C15 C14 H14 119.6 . .
C13 C14 H14 119.6 . .
C14 C15 C16 120.8(9) . .
C14 C15 H15 119.6 . .
C16 C15 H15 119.6 . .
C17 C16 C15 118.5(8) . .
C17 C16 H16 120.7 . .
C15 C16 H16 120.7 . .
C16 C17 O4 123.2(6) . .
C16 C17 C18 123.0(7) . .
O4 C17 C18 113.8(5) . .
O3 C18 C17 119.5(5) . .
O3 C18 C13 122.7(6) . .
C17 C18 C13 117.8(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 125.4(6) . .
C22 C21 C26 121.8(7) . .
O5 C21 C26 112.8(5) . .
C21 C22 C23 119.5(8) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C24 C23 C22 119.4(8) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C23 C24 C25 120.6(8) . .
C23 C24 H24 119.7 . .
C25 C24 H24 119.7 . .
C24 C25 C26 120.8(8) . .
C24 C25 C27 115.9(7) . .
C26 C25 C27 123.2(7) . .
O6 C26 C25 124.0(6) . .
O6 C26 C21 118.2(5) . .
C25 C26 C21 117.8(6) . .
N3 C27 C25 127.9(7) . .
N3 C27 H27 116.0 . .
C25 C27 H27 116.0 . .
C29 C28 N3 125.9(14) . .
C29 C28 H28A 105.9 . .
N3 C28 H28A 105.9 . .
C29 C28 H28B 105.8 . .
N3 C28 H28B 105.9 . .
H28A C28 H28B 106.2 . .
C28 C29 C30 122(2) . .
C28 C29 H29A 106.9 . .
C30 C29 H29A 106.9 . .
C28 C29 H29B 106.9 . .
C30 C29 H29B 106.9 . .
H29A C29 H29B 106.7 . .
N4 C30 C29 113.6(10) . .
N4 C30 H30A 108.9 . .
C29 C30 H30A 108.9 . .
N4 C30 H30B 108.9 . .
C29 C30 H30B 108.9 . .
H30A C30 H30B 107.7 . .
H29C C29A H29D 107.4 . .
N4 C31 C32 127.2(6) . .
N4 C31 H31 116.4 . .
C32 C31 H31 116.4 . .
C33 C32 C37 120.0(7) . .
C33 C32 C31 116.1(6) . .
C37 C32 C31 123.7(6) . .
C34 C33 C32 120.5(7) . .
C34 C33 H33 119.8 . .
C32 C33 H33 119.8 . .
C33 C34 C35 121.4(8) . .
C33 C34 H34 119.3 . .
C35 C34 H34 119.3 . .
C36 C35 C34 118.9(8) . .
C36 C35 H35 120.5 . .
C34 C35 H35 120.5 . .
O8 C36 C35 124.5(6) . .
O8 C36 C37 114.6(5) . .
C35 C36 C37 120.9(6) . .
O7 C37 C36 118.7(5) . .
O7 C37 C32 123.1(6) . .
C36 C37 C32 118.2(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 W1 178.1(6) . .
N6 C40 W1 178.5(6) . .
N7 C41 W1 176.3(5) . .
N8 C42 W1 176.5(6) . .
N9 C43 W1 177.5(7) . .
N10 C44 W1 176.5(9) . .
N11 C45 W1 176.6(8) . .
N12 C46 W1 178.1(6) . .
O2 Cu1 N1 92.4(2) . .
O2 Cu1 N2 169.4(2) . .
N1 Cu1 N2 95.7(2) . .
O2 Cu1 O3 78.52(15) . .
N1 Cu1 O3 161.3(2) . .
N2 Cu1 O3 91.8(2) . .
O2 Cu1 N7 96.15(18) . 1_545
N1 Cu1 N7 97.7(3) . 1_545
N2 Cu1 N7 89.6(2) . 1_545
O3 Cu1 N7 99.5(2) . 1_545
O2 Cu1 Tb1 39.71(11) . .
N1 Cu1 Tb1 131.11(16) . .
N2 Cu1 Tb1 130.78(17) . .
O3 Cu1 Tb1 39.02(10) . .
N7 Cu1 Tb1 97.01(15) 1_545 .
O6 Cu2 N3 92.9(2) . .
O6 Cu2 N4 168.6(2) . .
N3 Cu2 N4 96.9(3) . .
O6 Cu2 O7 77.61(16) . .
N3 Cu2 O7 162.4(3) . .
N4 Cu2 O7 91.4(2) . .
O6 Cu2 N5 91.40(18) . .
N3 Cu2 N5 91.1(3) . .
N4 Cu2 N5 94.1(2) . .
O7 Cu2 N5 103.8(2) . .
O6 Cu2 Tb1 39.32(11) . .
N3 Cu2 Tb1 127.3(2) . .
N4 Cu2 Tb1 129.34(16) . .
O7 Cu2 Tb1 39.44(11) . .
N5 Cu2 Tb1 106.87(13) . .
O3 Tb1 O7 136.23(14) . .
O3 Tb1 O6 136.91(14) . .
O7 Tb1 O6 62.75(13) . .
O3 Tb1 O2 63.84(13) . .
O7 Tb1 O2 151.68(15) . .
O6 Tb1 O2 119.89(13) . .
O3 Tb1 N8 99.81(17) . 1_545
O7 Tb1 N8 80.98(17) . 1_545
O6 Tb1 N8 123.05(18) . 1_545
O2 Tb1 N8 74.87(17) . 1_545
O3 Tb1 O4 65.33(14) . .
O7 Tb1 O4 82.98(16) . .
O6 Tb1 O4 84.99(14) . .
O2 Tb1 O4 124.73(14) . .
N8 Tb1 O4 134.6(2) 1_545 .
O3 Tb1 O5 79.02(13) . .
O7 Tb1 O5 124.97(14) . .
O6 Tb1 O5 64.34(13) . .
O2 Tb1 O5 72.07(14) . .
N8 Tb1 O5 143.55(19) 1_545 .
O4 Tb1 O5 78.47(16) . .
O3 Tb1 O1 127.86(14) . .
O7 Tb1 O1 94.25(15) . .
O6 Tb1 O1 69.39(15) . .
O2 Tb1 O1 64.30(13) . .
N8 Tb1 O1 71.5(2) 1_545 .
O4 Tb1 O1 152.16(15) . .
O5 Tb1 O1 80.63(16) . .
O3 Tb1 O8 76.07(14) . .
O7 Tb1 O8 63.68(13) . .
O6 Tb1 O8 121.58(14) . .
O2 Tb1 O8 118.21(14) . .
N8 Tb1 O8 67.8(2) 1_545 .
O4 Tb1 O8 67.03(17) . .
O5 Tb1 O8 143.48(16) . .
O1 Tb1 O8 135.88(17) . .
O3 Tb1 Cu2 153.80(9) . .
O7 Tb1 Cu2 32.40(10) . .
O6 Tb1 Cu2 31.22(10) . .
O2 Tb1 Cu2 139.05(9) . .
N8 Tb1 Cu2 99.55(13) 1_545 .
O4 Tb1 Cu2 88.49(10) . .
O5 Tb1 Cu2 95.46(9) . .
O1 Tb1 Cu2 75.37(10) . .
O8 Tb1 Cu2 95.27(10) . .
O3 Tb1 Cu1 32.33(9) . .
O7 Tb1 Cu1 158.70(10) . .
O6 Tb1 Cu1 138.52(10) . .
O2 Tb1 Cu1 31.67(9) . .
N8 Tb1 Cu1 84.62(13) 1_545 .
O4 Tb1 Cu1 96.29(10) . .
O5 Tb1 Cu1 75.26(9) . .
O1 Tb1 Cu1 95.97(10) . .
O8 Tb1 Cu1 96.32(10) . .
Cu2 Tb1 Cu1 168.402(19) . .
C46 W1 C44 144.6(3) . .
C46 W1 C41 79.1(3) . .
C44 W1 C41 112.9(3) . .
C46 W1 C39 108.1(3) . .
C44 W1 C39 81.1(3) . .
C41 W1 C39 145.6(2) . .
C46 W1 C45 74.1(3) . .
C44 W1 C45 76.6(4) . .
C41 W1 C45 139.7(3) . .
C39 W1 C45 72.6(3) . .
C46 W1 C42 79.8(3) . .
C44 W1 C42 74.1(3) . .
C41 W1 C42 70.4(2) . .
C39 W1 C42 143.3(2) . .
C45 W1 C42 75.6(3) . .
C46 W1 C43 142.9(2) . .
C44 W1 C43 71.3(3) . .
C41 W1 C43 75.3(2) . .
C39 W1 C43 80.6(2) . .
C45 W1 C43 140.8(3) . .
C42 W1 C43 115.2(3) . .
C46 W1 C40 73.9(2) . .
C44 W1 C40 140.1(3) . .
C41 W1 C40 76.6(2) . .
C39 W1 C40 73.6(2) . .
C45 W1 C40 122.3(3) . .
C42 W1 C40 140.9(2) . .
C43 W1 C40 74.5(2) . .
C8 N1 C9 115.2(6) . .
C8 N1 Cu1 123.8(4) . .
C9 N1 Cu1 121.0(5) . .
C12 N2 C11 116.5(6) . .
C12 N2 Cu1 124.6(4) . .
C11 N2 Cu1 118.9(5) . .
C27 N3 C28 116.5(7) . .
C27 N3 Cu2 124.4(5) . .
C28 N3 Cu2 119.1(6) . .
C31 N4 C30 113.8(6) . .
C31 N4 Cu2 122.3(4) . .
C30 N4 Cu2 123.4(6) . .
C39 N5 Cu2 142.2(5) . .
C41 N7 Cu1 137.3(5) . 1_565
C42 N8 Tb1 148.5(5) . 1_565
C2 O1 C1 117.8(6) . .
C2 O1 Tb1 115.9(3) . .
C1 O1 Tb1 126.3(5) . .
C7 O2 Cu1 125.9(3) . .
C7 O2 Tb1 120.3(3) . .
Cu1 O2 Tb1 108.62(17) . .
C18 O3 Cu1 125.3(3) . .
C18 O3 Tb1 122.6(3) . .
Cu1 O3 Tb1 108.65(16) . .
C17 O4 C19 116.4(6) . .
C17 O4 Tb1 118.7(4) . .
C19 O4 Tb1 124.1(4) . .
C21 O5 C20 114.9(5) . .
C21 O5 Tb1 115.2(4) . .
C20 O5 Tb1 128.8(4) . .
C26 O6 Cu2 127.2(4) . .
C26 O6 Tb1 118.9(3) . .
Cu2 O6 Tb1 109.46(17) . .
C37 O7 Cu2 124.2(3) . .
C37 O7 Tb1 125.8(3) . .
Cu2 O7 Tb1 108.16(17) . .
C36 O8 C38 117.1(5) . .
C36 O8 Tb1 117.2(4) . .
C38 O8 Tb1 125.0(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 O1 1.426(8) .
C1 H1A 0.9600 .
C1 H1B 0.9600 .
C1 H1C 0.9600 .
C2 C3 1.372(9) .
C2 O1 1.389(8) .
C2 C7 1.414(8) .
C3 C4 1.378(12) .
C3 H3 0.9300 .
C4 C5 1.377(13) .
C4 H4 0.9300 .
C5 C6 1.393(10) .
C5 H5 0.9300 .
C6 C7 1.396(8) .
C6 C8 1.440(10) .
C7 O2 1.327(6) .
C8 N1 1.255(10) .
C8 H8 0.9300 .
C9 C10 1.424(17) .
C9 N1 1.502(9) .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C10 C11 1.466(14) .
C10 H10A 0.9700 .
C10 H10B 0.9700 .
C11 N2 1.489(8) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N2 1.264(10) .
C12 C13 1.443(11) .
C12 H12 0.9300 .
C13 C18 1.399(8) .
C13 C14 1.409(11) .
C14 C15 1.359(14) .
C14 H14 0.9300 .
C15 C16 1.379(13) .
C15 H15 0.9300 .
C16 C17 1.370(10) .
C16 H16 0.9300 .
C17 O4 1.383(8) .
C17 C18 1.389(9) .
C18 O3 1.331(7) .
C19 O4 1.439(8) .
C19 H19A 0.9600 .
C19 H19B 0.9600 .
C19 H19C 0.9600 .
C20 O5 1.447(8) .
C20 H20A 0.9600 .
C20 H20B 0.9600 .
C20 H20C 0.9600 .
C21 C22 1.362(10) .
C21 O5 1.405(8) .
C21 C26 1.407(9) .
C22 C23 1.397(12) .
C22 H22 0.9300 .
C23 C24 1.380(14) .
C23 H23 0.9300 .
C24 C25 1.382(11) .
C24 H24 0.9300 .
C25 C26 1.382(9) .
C25 C27 1.446(11) .
C26 O6 1.344(7) .
C27 N3 1.273(11) .
C27 H27 0.9300 .
C28 C29 1.21(2) .
C28 N3 1.487(10) .
C28 H28A 0.9700 .
C28 H28B 0.9700 .
C29 C30 1.56(3) .
C29 H29A 0.9700 .
C29 H29B 0.9700 .
C30 N4 1.494(9) .
C30 H30A 0.9700 .
C30 H30B 0.9700 .
C29A H29C 0.9700 .
C29A H29D 0.9700 .
C31 N4 1.288(10) .
C31 C32 1.439(10) .
C31 H31 0.9300 .
C32 C33 1.407(10) .
C32 C37 1.409(8) .
C33 C34 1.337(13) .
C33 H33 0.9300 .
C34 C35 1.407(12) .
C34 H34 0.9300 .
C35 C36 1.388(10) .
C35 H35 0.9300 .
C36 O8 1.379(8) .
C36 C37 1.404(9) .
C37 O7 1.319(7) .
C38 O8 1.430(8) .
C38 H38A 0.9600 .
C38 H38B 0.9600 .
C38 H38C 0.9600 .
C39 N5 1.144(7) .
C39 W1 2.151(6) .
C40 N6 1.130(8) .
C40 W1 2.171(6) .
C41 N7 1.148(8) .
C41 W1 2.150(6) .
C42 N8 1.151(8) .
C42 W1 2.156(6) .
C43 N9 1.152(9) .
C43 W1 2.159(7) .
C44 N10 1.140(10) .
C44 W1 2.142(7) .
C45 N11 1.144(10) .
C45 W1 2.155(7) .
C46 N12 1.158(9) .
C46 W1 2.137(7) .
Cu1 O2 1.955(4) .
Cu1 N1 1.970(5) .
Cu1 N2 1.981(5) .
Cu1 O3 1.992(4) .
Cu1 N7 2.324(6) 1_545
Cu1 Tb1 3.5292(7) .
Cu2 O6 1.939(4) .
Cu2 N3 1.972(6) .
Cu2 N4 1.977(5) .
Cu2 O7 1.989(4) .
Cu2 N5 2.330(6) .
Cu2 Tb1 3.5265(7) .
Tb1 O3 2.345(3) .
Tb1 O7 2.358(4) .
Tb1 O6 2.370(4) .
Tb1 O2 2.379(4) .
Tb1 N8 2.462(6) 1_545
Tb1 O4 2.478(5) .
Tb1 O5 2.488(4) .
Tb1 O1 2.494(4) .
Tb1 O8 2.585(4) .
N7 Cu1 2.324(6) 1_565
N8 Tb1 2.462(6) 1_565
