#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:06:29 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179362 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/59/4325905.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_4325905
loop_
_publ_author_name
'Curtis M. Zaleski'
'Choong-Sun Lim'
'Annabel D. Cutland-Van Noord'
'Jeff W. Kampf'
'Vincent L. Pecoraro'
_publ_section_title
;
 Effects of the Central Lanthanide Ion Crystal Radius on the
 15-MCCuII(N)pheHA-5 Structure
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7707
_journal_page_last               7717
_journal_paper_doi               10.1021/ic200740h
_journal_volume                  50
_journal_year                    2011
_chemical_absolute_configuration ad
_chemical_formula_sum            'C91 H130 Cu10 N24 O47 Tb2'
_chemical_formula_weight         3265.43
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.625(3)
_cell_length_b                   35.222(5)
_cell_length_c                   14.733(2)
_cell_measurement_reflns_used    7772
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      25.82
_cell_measurement_theta_min      2.22
_cell_volume                     12779(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      158(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0555
_diffrn_reflns_av_sigmaI/netI    0.0676
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       44
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            113702
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         1.42
_exptl_absorpt_coefficient_mu    2.809
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       plate
_exptl_crystal_F_000             6560
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.984
_refine_diff_density_min         -0.929
_refine_diff_density_rms         0.155
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.021(14)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1591
_refine_ls_number_reflns         26135
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0929
_refine_ls_R_factor_gt           0.0679
_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)+(0.1067P)²+45.4959P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1726
_refine_ls_wR_factor_ref         0.1957
_reflns_number_gt                19552
_reflns_number_total             26135
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200740h_si_001_09.cif
_cod_data_source_block           Tb-2
_cod_original_cell_volume        12778.9(48)
_cod_database_code               4325905
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -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
Tb1 Tb -0.48099(2) 0.594035(15) -0.14906(4) 0.05338(15) Uani 1 1 d . . .
Tb2 Tb -0.40599(2) 0.901097(17) -0.39154(5) 0.04930(14) Uani 1 1 d . . .
Cu1 Cu -0.32614(7) 0.57220(5) -0.13532(16) 0.0859(6) Uani 1 1 d . . .
Cu2 Cu -0.42563(11) 0.58240(9) -0.38963(19) 0.0954(9) Uani 1 1 d . . .
Cu3 Cu -0.60197(6) 0.60859(4) -0.31415(10) 0.0527(3) Uani 1 1 d . . .
Cu4 Cu -0.61291(5) 0.59936(4) -0.00619(9) 0.0521(3) Uani 1 1 d . . .
Cu5 Cu -0.44164(6) 0.58272(5) 0.10388(13) 0.0698(5) Uani 1 1 d . . .
Cu6 Cu -0.27596(5) 0.91604(5) -0.24733(10) 0.0586(4) Uani 1 1 d . . .
Cu7 Cu -0.45089(5) 0.93158(4) -0.15362(12) 0.0581(4) Uani 1 1 d . . .
Cu8 Cu -0.55318(11) 0.94296(8) -0.4049(2) 0.0969(10) Uani 1 1 d . . .
Cu9 Cu -0.45569(7) 0.88829(5) -0.63918(13) 0.0745(5) Uani 1 1 d . . .
Cu10 Cu -0.28739(5) 0.86477(4) -0.53292(9) 0.0463(3) Uani 1 1 d . . .
O1 O -0.2904(5) 0.5722(3) -0.2498(10) 0.093(3) Uani 1 1 d U . .
O2 O -0.3924(3) 0.5747(3) -0.2065(7) 0.073(3) Uani 1 1 d . . .
O3 O -0.4767(4) 0.6011(4) -0.4848(7) 0.095(4) Uani 1 1 d . . .
O4 O -0.4859(3) 0.5931(2) -0.3103(6) 0.063(2) Uani 1 1 d . . .
O5 O -0.6686(3) 0.6228(2) -0.2572(5) 0.0550(19) Uani 1 1 d . . .
O6 O -0.5736(3) 0.5990(2) -0.1937(5) 0.0538(18) Uani 1 1 d . . .
O7 O -0.6013(3) 0.6027(2) 0.1226(5) 0.0562(19) Uani 1 1 d . . .
O8 O -0.5362(3) 0.5911(2) -0.0139(5) 0.0509(18) Uani 1 1 d . . .
O9 O -0.3651(3) 0.5837(3) 0.1264(7) 0.083(3) Uani 1 1 d . . .
O10 O -0.4226(3) 0.5847(2) -0.0232(6) 0.064(2) Uani 1 1 d . . .
O11 O -0.2897(3) 0.9178(4) -0.1179(7) 0.109(5) Uani 1 1 d . . .
O12 O -0.3537(3) 0.9167(3) -0.2613(6) 0.070(3) Uani 1 1 d . . .
O13 O -0.5235(3) 0.9510(2) -0.1458(8) 0.072(3) Uani 1 1 d . . .
O14 O -0.4616(3) 0.9359(2) -0.2824(6) 0.059(2) Uani 1 1 d . . .
O15 O -0.5890(5) 0.9292(4) -0.5249(10) 0.108(5) Uani 1 1 d . . .
O16 O -0.4914(3) 0.9152(2) -0.4613(7) 0.064(2) Uani 1 1 d . . .
O17 O -0.4077(4) 0.8596(3) -0.7130(6) 0.079(3) Uani 1 1 d . . .
O18 O -0.4011(3) 0.8836(3) -0.5467(6) 0.063(2) Uani 1 1 d . . .
O19 O -0.2211(3) 0.8590(2) -0.4644(4) 0.0490(17) Uani 1 1 d . . .
O20 O -0.3121(3) 0.8956(2) -0.4342(4) 0.0424(15) Uani 1 1 d . . .
N1 N -0.3619(5) 0.5700(4) -0.4703(10) 0.091(4) Uani 1 1 d . . .
H1A H -0.3644 0.5454 -0.4910 0.109 Uiso 1 1 calc R . .
H1B H -0.3611 0.5861 -0.5195 0.109 Uiso 1 1 calc R . .
N2 N -0.3776(5) 0.5738(3) -0.2986(8) 0.068(3) Uani 1 1 d . . .
N3 N -0.6208(4) 0.6112(3) -0.4457(6) 0.064(3) Uani 1 1 d . . .
H3C H -0.6346 0.5882 -0.4643 0.076 Uiso 1 1 calc R . .
H3D H -0.6470 0.6294 -0.4548 0.076 Uiso 1 1 calc R . .
N4 N -0.5308(4) 0.6023(3) -0.3620(7) 0.061(3) Uani 1 1 d . . .
N5 N -0.6926(4) 0.6078(4) -0.0156(7) 0.071(3) Uani 1 1 d . . .
H5A H -0.7103 0.5850 -0.0069 0.085 Uiso 1 1 calc R . .
H5B H -0.7034 0.6241 0.0297 0.085 Uiso 1 1 calc R . .
N6 N -0.6168(4) 0.6041(3) -0.1334(6) 0.054(2) Uani 1 1 d . . .
N7 N -0.4726(4) 0.5764(3) 0.2294(8) 0.074(3) Uani 1 1 d . . .
H7A H -0.4769 0.5510 0.2422 0.089 Uiso 1 1 calc R . .
H7B H -0.4492 0.5866 0.2715 0.089 Uiso 1 1 calc R . .
N8 N -0.5175(4) 0.5882(3) 0.0749(7) 0.056(2) Uani 1 1 d . . .
N9 N -0.2650(5) 0.5637(3) -0.0459(10) 0.093(5) Uani 1 1 d . . .
H9A H -0.2578 0.5381 -0.0417 0.111 Uiso 1 1 calc R . .
H9B H -0.2341 0.5756 -0.0665 0.111 Uiso 1 1 calc R . .
N10 N -0.3656(4) 0.5802(3) -0.0248(9) 0.073(4) Uani 1 1 d . . .
N11 N -0.4290(4) 0.9307(4) -0.0249(8) 0.077(3) Uani 1 1 d . . .
H11A H -0.4401 0.9529 0.0023 0.093 Uiso 1 1 calc R . .
H11B H -0.4465 0.9110 0.0038 0.093 Uiso 1 1 calc R . .
N12 N -0.3768(4) 0.9208(3) -0.1740(8) 0.067(3) Uani 1 1 d . . .
N13 N -0.6122(5) 0.9664(4) -0.3458(9) 0.094(4) Uani 1 1 d . . .
H13A H -0.6132 0.9918 -0.3600 0.113 Uiso 1 1 calc R . .
H13B H -0.6443 0.9555 -0.3640 0.113 Uiso 1 1 calc R . .
N14 N -0.5141(4) 0.9460(3) -0.2991(9) 0.075(3) Uani 1 1 d . . .
N15 N -0.5149(5) 0.9027(4) -0.7229(9) 0.094(4) Uani 1 1 d . . .
H15A H -0.5064 0.9251 -0.7515 0.113 Uiso 1 1 calc R . .
H15B H -0.5191 0.8842 -0.7666 0.113 Uiso 1 1 calc R . .
N16 N -0.5032(5) 0.9086(3) -0.5523(10) 0.081(4) Uani 1 1 d . . .
N17 N -0.2707(4) 0.8351(3) -0.6491(7) 0.062(3) Uani 1 1 d . . .
H17A H -0.2458 0.8483 -0.6833 0.074 Uiso 1 1 calc R . .
H17B H -0.2558 0.8120 -0.6344 0.074 Uiso 1 1 calc R . .
N18 N -0.3580(4) 0.8640(3) -0.5845(7) 0.059(2) Uani 1 1 d . . .
N19 N -0.1945(3) 0.9087(3) -0.2537(6) 0.050(2) Uani 1 1 d . . .
H19A H -0.1780 0.9298 -0.2784 0.059 Uiso 1 1 calc R . .
H19B H -0.1804 0.9045 -0.1968 0.059 Uiso 1 1 calc R . .
N20 N -0.2706(4) 0.8960(2) -0.3675(6) 0.048(2) Uani 1 1 d . . .
C1 C -0.3261(8) 0.5719(4) -0.3142(16) 0.102(8) Uani 1 1 d . . .
C2 C -0.3134(6) 0.5747(5) -0.4159(13) 0.098(6) Uani 1 1 d . . .
H2 H -0.2887 0.5531 -0.4310 0.118 Uiso 1 1 calc R . .
C3 C -0.2818(7) 0.6122(5) -0.4383(14) 0.112(7) Uani 1 1 d . . .
H3A H -0.2539 0.6169 -0.3912 0.134 Uiso 1 1 calc R . .
H3B H -0.2631 0.6096 -0.4975 0.134 Uiso 1 1 calc R . .
C4 C -0.3211(6) 0.6457(4) -0.4418(11) 0.078(4) Uani 1 1 d . . .
C5 C -0.3346(11) 0.6611(7) -0.5254(12) 0.114(8) Uani 1 1 d . . .
H5 H -0.3213 0.6510 -0.5809 0.137 Uiso 1 1 calc R . .
C6 C -0.3679(10) 0.6912(7) -0.5224(13) 0.108(7) Uani 1 1 d . . .
H6 H -0.3746 0.7036 -0.5785 0.130 Uiso 1 1 calc R . .
C7 C -0.3909(9) 0.7046(5) -0.4549(14) 0.100(6) Uani 1 1 d . . .
H7 H -0.4179 0.7237 -0.4605 0.120 Uiso 1 1 calc R . .
C8 C -0.3754(8) 0.6902(5) -0.3696(12) 0.095(5) Uani 1 1 d . . .
H8 H -0.3896 0.7014 -0.3160 0.114 Uiso 1 1 calc R . .
C9 C -0.3400(5) 0.6604(4) -0.3630(9) 0.064(3) Uani 1 1 d . . .
H9 H -0.3292 0.6504 -0.3059 0.077 Uiso 1 1 calc R . .
C10 C -0.5231(6) 0.6068(4) -0.4494(9) 0.074(4) Uani 1 1 d . . .
C11 C -0.5723(6) 0.6205(5) -0.5001(9) 0.075(4) Uani 1 1 d . . .
H11 H -0.5744 0.6069 -0.5596 0.091 Uiso 1 1 calc R . .
C12 C -0.5690(6) 0.6622(5) -0.5170(9) 0.082(5) Uani 1 1 d . . .
H12A H -0.5959 0.6685 -0.5647 0.099 Uiso 1 1 calc R . .
H12B H -0.5326 0.6677 -0.5421 0.099 Uiso 1 1 calc R . .
C13 C -0.5785(7) 0.6886(4) -0.4378(9) 0.081(5) Uani 1 1 d . . .
C14 C -0.6300(7) 0.7036(4) -0.4261(12) 0.083(4) Uani 1 1 d . . .
H14 H -0.6581 0.6971 -0.4675 0.099 Uiso 1 1 calc R . .
C15 C -0.6405(9) 0.7277(5) -0.3548(14) 0.100(5) Uani 1 1 d . . .
H15 H -0.6749 0.7398 -0.3496 0.120 Uiso 1 1 calc R . .
C16 C -0.6020(11) 0.7337(6) -0.2932(16) 0.114(6) Uani 1 1 d . . .
H16 H -0.6112 0.7472 -0.2396 0.137 Uiso 1 1 calc R . .
C17 C -0.5497(10) 0.7214(5) -0.3036(10) 0.110(8) Uani 1 1 d . . .
H17 H -0.5222 0.7302 -0.2636 0.132 Uiso 1 1 calc R . .
C18 C -0.5363(7) 0.6954(4) -0.3740(11) 0.089(5) Uani 1 1 d . . .
H18 H -0.5018 0.6835 -0.3781 0.107 Uiso 1 1 calc R . .
C19 C -0.6606(5) 0.6163(3) -0.1691(8) 0.056(3) Uani 1 1 d . . .
C20 C -0.7088(5) 0.6237(4) -0.1043(9) 0.061(3) Uani 1 1 d . . .
H20 H -0.7415 0.6099 -0.1272 0.073 Uiso 1 1 calc R . .
C21 C -0.7209(5) 0.6662(4) -0.1007(8) 0.057(3) Uani 1 1 d . . .
H21A H -0.7228 0.6759 -0.1636 0.068 Uiso 1 1 calc R . .
H21B H -0.7572 0.6697 -0.0730 0.068 Uiso 1 1 calc R . .
C22 C -0.6802(6) 0.6901(4) -0.0482(8) 0.064(3) Uani 1 1 d . . .
C23 C -0.6934(7) 0.7075(4) 0.0345(9) 0.080(5) Uani 1 1 d . . .
H23 H -0.7280 0.7031 0.0612 0.096 Uiso 1 1 calc R . .
C24 C -0.6565(8) 0.7310(4) 0.0776(9) 0.077(4) Uani 1 1 d . . .
H24 H -0.6664 0.7422 0.1339 0.093 Uiso 1 1 calc R . .
C25 C -0.6053(8) 0.7391(5) 0.0418(11) 0.093(5) Uani 1 1 d . . .
H25 H -0.5811 0.7561 0.0712 0.112 Uiso 1 1 calc R . .
C26 C -0.5913(6) 0.7211(5) -0.0389(11) 0.081(4) Uani 1 1 d . . .
H26 H -0.5563 0.7248 -0.0644 0.097 Uiso 1 1 calc R . .
C27 C -0.6292(5) 0.6976(4) -0.0825(8) 0.065(3) Uani 1 1 d . . .
H27 H -0.6192 0.6863 -0.1386 0.077 Uiso 1 1 calc R . .
C28 C -0.5510(4) 0.5947(3) 0.1370(8) 0.057(3) Uani 1 1 d . . .
C29 C -0.5258(5) 0.5959(4) 0.2342(8) 0.063(3) Uani 1 1 d . . .
H29 H -0.5498 0.5809 0.2754 0.076 Uiso 1 1 calc R . .
C30 C -0.5229(5) 0.6345(5) 0.2694(10) 0.075(4) Uani 1 1 d . . .
H30A H -0.5106 0.6337 0.3334 0.090 Uiso 1 1 calc R . .
H30B H -0.5597 0.6458 0.2686 0.090 Uiso 1 1 calc R . .
C31 C -0.4849(5) 0.6599(4) 0.2160(8) 0.060(3) Uani 1 1 d . . .
C32 C -0.4301(6) 0.6626(4) 0.2439(10) 0.069(3) Uani 1 1 d . . .
H32 H -0.4182 0.6495 0.2966 0.083 Uiso 1 1 calc R . .
C33 C -0.3941(4) 0.6842(4) 0.1951(11) 0.072(4) Uani 1 1 d . . .
H33 H -0.3577 0.6868 0.2156 0.086 Uiso 1 1 calc R . .
C34 C -0.4110(6) 0.7027(4) 0.1136(10) 0.071(3) Uani 1 1 d . . .
H34 H -0.3862 0.7172 0.0784 0.085 Uiso 1 1 calc R . .
C35 C -0.4634(6) 0.6990(4) 0.0884(10) 0.073(4) Uani 1 1 d . . .
H35 H -0.4757 0.7116 0.0353 0.087 Uiso 1 1 calc R . .
C36 C -0.5002(5) 0.6770(5) 0.1380(10) 0.074(4) Uani 1 1 d . . .
H36 H -0.5364 0.6742 0.1167 0.089 Uiso 1 1 calc R . .
C37 C -0.3399(5) 0.5810(4) 0.0517(12) 0.071(4) Uani 1 1 d . . .
C38 C -0.2790(6) 0.5785(5) 0.0443(13) 0.083(4) Uani 1 1 d . . .
H38 H -0.2653 0.5605 0.0915 0.099 Uiso 1 1 calc R . .
C39 C -0.2525(5) 0.6180(4) 0.0597(12) 0.080(4) Uani 1 1 d . . .
H39A H -0.2698 0.6300 0.1133 0.096 Uiso 1 1 calc R . .
H39B H -0.2136 0.6143 0.0741 0.096 Uiso 1 1 calc R . .
C40 C -0.2568(4) 0.6446(3) -0.0183(10) 0.060(3) Uani 1 1 d . . .
C41 C -0.2111(6) 0.6535(5) -0.0709(14) 0.097(6) Uani 1 1 d . . .
H41 H -0.1771 0.6427 -0.0545 0.116 Uiso 1 1 calc R . .
C42 C -0.2133(8) 0.6775(5) -0.1465(15) 0.112(7) Uani 1 1 d . . .
H42 H -0.1826 0.6811 -0.1846 0.134 Uiso 1 1 calc R . .
C43 C -0.2628(7) 0.6959(4) -0.1638(11) 0.076(4) Uani 1 1 d . . .
H43 H -0.2648 0.7139 -0.2119 0.091 Uiso 1 1 calc R . .
C44 C -0.3069(6) 0.6890(4) -0.1148(10) 0.071(4) Uani 1 1 d . . .
H44 H -0.3398 0.7018 -0.1289 0.086 Uiso 1 1 calc R . .
C45 C -0.3054(4) 0.6626(4) -0.0411(10) 0.063(3) Uani 1 1 d . . .
H45 H -0.3376 0.6574 -0.0077 0.076 Uiso 1 1 calc R . .
C46 C -0.3432(5) 0.9205(5) -0.1083(11) 0.079(4) Uani 1 1 d . . .
C47 C -0.3673(5) 0.9262(6) -0.0119(10) 0.087(6) Uani 1 1 d . . .
H47 H -0.3520 0.9498 0.0159 0.104 Uiso 1 1 calc R . .
C48 C -0.3540(5) 0.8915(6) 0.0491(11) 0.092(6) Uani 1 1 d . . .
H48A H -0.3142 0.8912 0.0586 0.110 Uiso 1 1 calc R . .
H48B H -0.3709 0.8961 0.1091 0.110 Uiso 1 1 calc R . .
C49 C -0.3694(5) 0.8555(6) 0.0208(9) 0.085(5) Uani 1 1 d . . .
C50 C -0.4115(7) 0.8361(6) 0.0649(10) 0.098(6) Uani 1 1 d . . .
H50 H -0.4290 0.8479 0.1150 0.118 Uiso 1 1 calc R . .
C51 C -0.4287(9) 0.7996(6) 0.0375(11) 0.102(6) Uani 1 1 d . . .
H51 H -0.4559 0.7865 0.0708 0.123 Uiso 1 1 calc R . .
C52 C -0.4067(8) 0.7842(5) -0.0350(11) 0.093(5) Uani 1 1 d . . .
H52 H -0.4202 0.7603 -0.0549 0.111 Uiso 1 1 calc R . .
C53 C -0.3647(7) 0.8007(5) -0.0839(11) 0.088(5) Uani 1 1 d . . .
H53 H -0.3488 0.7879 -0.1339 0.106 Uiso 1 1 calc R . .
C54 C -0.3457(6) 0.8378(5) -0.0574(11) 0.080(4) Uani 1 1 d . . .
H54 H -0.3180 0.8503 -0.0910 0.096 Uiso 1 1 calc R . .
C55 C -0.5438(5) 0.9540(4) -0.2238(12) 0.083(5) Uani 1 1 d . . .
C56 C -0.6046(6) 0.9614(5) -0.2471(11) 0.087(4) Uani 1 1 d . . .
H56 H -0.6176 0.9845 -0.2143 0.105 Uiso 1 1 calc R . .
C57 C -0.6417(6) 0.9250(5) -0.2185(12) 0.088(4) Uani 1 1 d . . .
H57A H -0.6335 0.9185 -0.1546 0.106 Uiso 1 1 calc R . .
H57B H -0.6803 0.9327 -0.2211 0.106 Uiso 1 1 calc R . .
C58 C -0.6358(7) 0.8943(5) -0.2678(13) 0.090(5) Uani 1 1 d . . .
C59 C -0.6689(8) 0.8851(6) -0.3430(13) 0.100(5) Uani 1 1 d . . .
H59 H -0.6965 0.9030 -0.3567 0.120 Uiso 1 1 calc R . .
C60 C -0.6666(11) 0.8520(8) -0.4028(19) 0.137(8) Uani 1 1 d . . .
H60 H -0.6906 0.8465 -0.4515 0.164 Uiso 1 1 calc R . .
C61 C -0.6237(13) 0.8307(9) -0.376(2) 0.164(11) Uani 1 1 d . . .
H61 H -0.6182 0.8078 -0.4084 0.197 Uiso 1 1 calc R . .
C62 C -0.5901(11) 0.8372(8) -0.313(2) 0.142(8) Uani 1 1 d . . .
H62 H -0.5592 0.8211 -0.3088 0.170 Uiso 1 1 calc R . .
C63 C -0.5955(12) 0.8706(8) -0.238(2) 0.154(9) Uani 1 1 d . . .
H63 H -0.5749 0.8732 -0.1835 0.185 Uiso 1 1 calc R . .
C64 C -0.5529(7) 0.9153(5) -0.5781(15) 0.094(6) Uani 1 1 d . . .
C65 C -0.5650(7) 0.9070(5) -0.6728(13) 0.096(5) Uani 1 1 d . . .
H65 H -0.5866 0.9283 -0.6994 0.116 Uiso 1 1 calc R . .
C66 C -0.5972(8) 0.8684(5) -0.6850(14) 0.103(5) Uani 1 1 d . . .
H66A H -0.6297 0.8692 -0.6455 0.124 Uiso 1 1 calc R . .
H66B H -0.6101 0.8669 -0.7486 0.124 Uiso 1 1 calc R . .
C67 C -0.5651(7) 0.8315(4) -0.6632(12) 0.099(5) Uani 1 1 d . . .
C68 C -0.5475(9) 0.8098(6) -0.7355(11) 0.128(7) Uani 1 1 d . . .
H68 H -0.5553 0.8177 -0.7957 0.154 Uiso 1 1 calc R . .
C69 C -0.5197(8) 0.7777(5) -0.7217(13) 0.113(6) Uani 1 1 d . . .
H69 H -0.5149 0.7610 -0.7717 0.135 Uiso 1 1 calc R . .
C70 C -0.4974(9) 0.7673(6) -0.6381(15) 0.123(7) Uani 1 1 d . . .
H70 H -0.4724 0.7471 -0.6295 0.148 Uiso 1 1 calc R . .
C71 C -0.5181(9) 0.7924(6) -0.5638(15) 0.123(7) Uani 1 1 d . . .
H71 H -0.5105 0.7853 -0.5030 0.148 Uiso 1 1 calc R . .
C72 C -0.5464(8) 0.8239(5) -0.5768(13) 0.105(6) Uani 1 1 d . . .
H72 H -0.5536 0.8409 -0.5281 0.126 Uiso 1 1 calc R . .
C73 C -0.3637(5) 0.8530(4) -0.6659(9) 0.064(3) Uani 1 1 d . . .
C74 C -0.3207(6) 0.8294(4) -0.7023(8) 0.066(4) Uani 1 1 d . . .
H74 H -0.3137 0.8370 -0.7666 0.079 Uiso 1 1 calc R . .
C75 C -0.3398(3) 0.7882(2) -0.7007(5) 0.081(5) Uani 1 1 d . . .
H75A H -0.3457 0.7805 -0.6368 0.097 Uiso 1 1 calc R . .
H75B H -0.3752 0.7865 -0.7323 0.097 Uiso 1 1 calc R . .
C76 C -0.3013(3) 0.7606(2) -0.7439(5) 0.065(3) Uani 1 1 d . . .
C77 C -0.2936(3) 0.7594(2) -0.8373(5) 0.064(3) Uani 1 1 d . . .
H77 H -0.3125 0.7768 -0.8752 0.077 Uiso 1 1 calc R . .
C78 C -0.2598(6) 0.7339(4) -0.8746(12) 0.091(5) Uani 1 1 d . . .
H78 H -0.2552 0.7340 -0.9386 0.110 Uiso 1 1 calc R . .
C79 C -0.2309(12) 0.7073(8) -0.824(2) 0.173(12) Uani 1 1 d . . .
H79 H -0.2076 0.6886 -0.8490 0.208 Uiso 1 1 calc R . .
C80 C -0.2412(13) 0.7117(9) -0.7235(19) 0.180(14) Uani 1 1 d . . .
H80 H -0.2206 0.6962 -0.6834 0.216 Uiso 1 1 calc R . .
C81 C -0.2764(10) 0.7353(7) -0.6867(15) 0.146(9) Uani 1 1 d . . .
H81 H -0.2841 0.7349 -0.6236 0.175 Uiso 1 1 calc R . .
C82 C -0.2277(5) 0.8773(3) -0.3902(7) 0.047(2) Uani 1 1 d . . .
C83 C -0.1865(4) 0.8748(3) -0.3130(6) 0.048(3) Uani 1 1 d . . .
H83 H -0.1487 0.8747 -0.3382 0.058 Uiso 1 1 calc R . .
C84 C -0.1959(5) 0.8390(3) -0.2556(7) 0.050(3) Uani 1 1 d . . .
H84A H -0.1652 0.8365 -0.2126 0.060 Uiso 1 1 calc R . .
H84B H -0.2292 0.8429 -0.2191 0.060 Uiso 1 1 calc R . .
C85 C -0.2017(5) 0.8020(3) -0.3062(7) 0.053(3) Uani 1 1 d . . .
C86 C -0.2527(6) 0.7911(4) -0.3430(9) 0.072(4) Uani 1 1 d . . .
H86 H -0.2835 0.8070 -0.3340 0.086 Uiso 1 1 calc R . .
C87 C -0.2584(9) 0.7578(5) -0.3916(11) 0.097(6) Uani 1 1 d . . .
H87 H -0.2928 0.7506 -0.4153 0.116 Uiso 1 1 calc R . .
C88 C -0.2140(13) 0.7355(4) -0.4048(11) 0.110(8) Uani 1 1 d . . .
H88 H -0.2173 0.7127 -0.4387 0.132 Uiso 1 1 calc R . .
C89 C -0.1654(11) 0.7456(6) -0.3703(15) 0.115(7) Uani 1 1 d . . .
H89 H -0.1349 0.7296 -0.3796 0.138 Uiso 1 1 calc R . .
C90 C -0.1592(6) 0.7785(4) -0.3222(8) 0.070(4) Uani 1 1 d . . .
H90 H -0.1243 0.7850 -0.2994 0.084 Uiso 1 1 calc R . .
O100 O -0.4249(4) 0.6496(3) -0.1736(8) 0.083(3) Uani 1 1 d . . .
O101 O -0.5011(4) 0.6610(3) -0.1185(10) 0.105(4) Uani 1 1 d . . .
O102 O -0.4947(3) 0.53076(3) -0.1542(5) 0.0569(19) Uani 1 1 d . . .
O103 O -0.4492(4) 0.7086(2) -0.1504(7) 0.073(2) Uani 1 1 d . . .
N100 N -0.4591(4) 0.6741(3) -0.1476(7) 0.054(2) Uani 1 1 d . . .
O201 O -0.3888(4) 0.9625(2) -0.4537(7) 0.068(2) Uani 1 1 d . . .
O200 O -0.3818(6) 0.8343(3) -0.3754(8) 0.100(4) Uani 1 1 d . . .
O202 O -0.4540(5) 0.8534(3) -0.3027(10) 0.099(4) Uani 1 1 d . . .
O203 O -0.4319(8) 0.7889(4) -0.3035(12) 0.144(6) Uani 1 1 d . . .
N200 N -0.4236(6) 0.8263(3) -0.3280(9) 0.083(4) Uani 1 1 d . . .
O252 O -0.4811(4) 0.8633(3) -0.1308(9) 0.101(4) Uani 1 1 d . . .
O253 O -0.2444(4) 0.9224(3) -0.6058(7) 0.078(3) Uani 1 1 d . . .
O254 O -0.2900(7) 0.9169(5) -0.7281(13) 0.141(6) Uani 1 1 d . . .
N201 N -0.2572(8) 0.9328(6) -0.6794(17) 0.166(11) Uani 1 1 d . . .
N203 N -0.5000 1.0000 -0.5720(17) 0.107(8) Uani 1 2 d S . .
O260 O -0.5000 1.0000 -0.4862(10) 0.078(4) Uani 1 2 d S . .
O261 O -0.5443(10) 1.0077(6) -0.6085(14) 0.230(14) Uani 1 1 d . . .
O300 O -0.2839(5) 0.9824(3) -0.4927(9) 0.101(4) Uani 1 1 d . . .
O255 O -0.2388(10) 0.9659(6) -0.7045(14) 0.090(7) Uani 0.50 1 d P . .
O256 O -0.2621(8) 0.9780(6) -0.2196(14) 0.073(5) Uani 0.50 1 d P . .
O222 O -0.6329(7) 0.5302(4) 0.0155(10) 0.122(5) Uani 1 1 d . . .
O221 O -0.5379(7) 0.8793(6) 0.0597(8) 0.146(7) Uani 1 1 d . . .
O220 O -0.6422(8) 0.5491(5) -0.5984(14) 0.165(8) Uani 1 1 d . . .
O219 O -0.3017(9) 1.0044(5) -0.0590(14) 0.173(8) Uani 1 1 d . . .
O218 O -0.7429(7) 0.5293(5) -0.0912(13) 0.141(6) Uani 1 1 d . . .
O216 O -0.3402(8) 0.5821(5) 0.3150(12) 0.156(7) Uani 1 1 d . . .
O215 O -0.6845(6) 0.9563(5) -0.7601(15) 0.173(9) Uani 1 1 d . . .
O214 O -0.6352(7) 0.5393(4) -0.3232(12) 0.148(7) Uani 1 1 d . . .
O213 O -0.5762(10) 0.9838(4) 0.0023(14) 0.206(12) Uani 1 1 d . . .
O212 O -0.3207(8) 1.0404(7) -0.5842(16) 0.215(12) Uani 1 1 d . . .
O211 O -0.1309(7) 0.5726(6) -0.0843(16) 0.192(10) Uani 1 1 d . . .
C256 C -0.2630(15) 0.9928(7) -0.2971(18) 0.22(2) Uani 1 1 d . . .
H25A H -0.2313 0.9843 -0.3318 0.337 Uiso 1 1 calc R . .
H25B H -0.2621 1.0205 -0.2913 0.337 Uiso 1 1 calc R . .
H25C H -0.2963 0.9851 -0.3286 0.337 Uiso 1 1 calc R . .
N99 N -0.5000 0.5000 -0.2072(9) 0.082(12) Uani 0.22 2 d SP . .
O999 O -0.5000 0.5000 -0.2928(12) 0.07(3) Uani 0.22 2 d SP . .
N98 N -0.5000 0.5000 -0.1005(9) 0.087(16) Uani 0.14 2 d SP . 2
O998 O -0.5000 0.5000 -0.0143(12) 0.101(19) Uani 0.14 2 d SP A 2
N97 N -0.4680(3) 0.4973(3) -0.1539(10) 0.057(13) Uani 0.07 1 d P . 3
O997 O -0.4211(3) 0.4934(6) -0.154(2) 0.076(20) Uiso 0.07 1 d P B 3
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'
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
O102 Tb1 O10 88.9(3) . .
O102 Tb1 O4 86.9(3) . .
O10 Tb1 O4 144.2(3) . .
O102 Tb1 O6 85.4(3) . .
O10 Tb1 O6 143.9(2) . .
O4 Tb1 O6 71.1(2) . .
O102 Tb1 O8 84.3(3) . .
O10 Tb1 O8 71.9(2) . .
O4 Tb1 O8 142.6(3) . .
O6 Tb1 O8 72.0(2) . .
O102 Tb1 O100 151.5(3) . .
O10 Tb1 O100 83.3(3) . .
O4 Tb1 O100 83.7(3) . .
O6 Tb1 O100 116.4(3) . .
O8 Tb1 O100 118.6(3) . .
O102 Tb1 O2 81.1(3) . .
O10 Tb1 O2 71.9(3) . .
O4 Tb1 O2 72.3(3) . .
O6 Tb1 O2 141.5(3) . .
O8 Tb1 O2 141.1(3) . .
O100 Tb1 O2 70.4(3) . .
O102 Tb1 O101 157.9(3) . .
O10 Tb1 O101 96.4(4) . .
O4 Tb1 O101 100.7(4) . .
O6 Tb1 O101 77.7(4) . .
O8 Tb1 O101 77.1(3) . .
O100 Tb1 O101 50.6(3) . .
O2 Tb1 O101 120.9(3) . .
O102 Tb1 N100 177.3(3) . .
O10 Tb1 N100 90.9(3) . .
O4 Tb1 N100 91.8(3) . .
O6 Tb1 N100 96.3(3) . .
O8 Tb1 N100 98.1(3) . .
O100 Tb1 N100 25.9(3) . .
O2 Tb1 N100 96.3(3) . .
O101 Tb1 N100 24.7(3) . .
O18 Tb2 O12 144.3(3) . .
O18 Tb2 O201 81.8(3) . .
O12 Tb2 O201 90.2(4) . .
O18 Tb2 O16 71.6(3) . .
O12 Tb2 O16 140.8(3) . .
O201 Tb2 O16 78.6(3) . .
O18 Tb2 O20 71.2(2) . .
O12 Tb2 O20 73.1(2) . .
O201 Tb2 O20 78.6(3) . .
O16 Tb2 O20 138.6(3) . .
O18 Tb2 O202 111.3(4) . .
O12 Tb2 O202 89.3(4) . .
O201 Tb2 O202 156.5(3) . .
O16 Tb2 O202 87.0(3) . .
O20 Tb2 O202 123.5(3) . .
O18 Tb2 O200 80.3(4) . .
O12 Tb2 O200 90.7(4) . .
O201 Tb2 O200 150.3(4) . .
O16 Tb2 O200 117.2(4) . .
O20 Tb2 O200 73.3(4) . .
O202 Tb2 O200 53.2(4) . .
O18 Tb2 O14 142.5(3) . .
O12 Tb2 O14 69.8(3) . .
O201 Tb2 O14 84.0(3) . .
O16 Tb2 O14 71.7(3) . .
O20 Tb2 O14 138.8(2) . .
O202 Tb2 O14 73.8(4) . .
O200 Tb2 O14 123.9(4) . .
O18 Tb2 N200 94.9(3) . .
O12 Tb2 N200 91.8(4) . .
O201 Tb2 N200 176.4(4) . .
O16 Tb2 N200 101.6(3) . .
O20 Tb2 N200 99.1(4) . .
O202 Tb2 N200 26.6(4) . .
O200 Tb2 N200 26.7(4) . .
O14 Tb2 N200 99.5(4) . .
O1 Cu1 N10 170.9(5) . .
O1 Cu1 O2 84.8(5) . .
N10 Cu1 O2 91.6(5) . .
O1 Cu1 N9 103.5(6) . .
N10 Cu1 N9 81.1(5) . .
O2 Cu1 N9 169.7(4) . .
N2 Cu2 O4 95.0(5) . .
N2 Cu2 O3 170.4(5) . .
O4 Cu2 O3 82.9(4) . .
N2 Cu2 N1 83.8(6) . .
O4 Cu2 N1 178.4(6) . .
O3 Cu2 N1 98.5(6) . .
N4 Cu3 O5 170.1(4) . .
N4 Cu3 O6 89.3(4) . .
O5 Cu3 O6 87.3(3) . .
N4 Cu3 N3 81.9(5) . .
O5 Cu3 N3 102.4(4) . .
O6 Cu3 N3 169.1(4) . .
N6 Cu4 O8 90.3(4) . .
N6 Cu4 O7 169.7(4) . .
O8 Cu4 O7 85.5(3) . .
N6 Cu4 N5 82.4(4) . .
O8 Cu4 N5 172.6(4) . .
O7 Cu4 N5 101.9(4) . .
O9 Cu5 N8 172.6(4) . .
O9 Cu5 O10 85.9(4) . .
N8 Cu5 O10 91.0(4) . .
O9 Cu5 N7 102.4(4) . .
N8 Cu5 N7 81.2(4) . .
O10 Cu5 N7 170.6(5) . .
N20 Cu6 O12 88.5(4) . .
N20 Cu6 O11 159.4(5) . .
O12 Cu6 O11 86.0(4) . .
N20 Cu6 N19 80.9(4) . .
O12 Cu6 N19 169.0(3) . .
O11 Cu6 N19 102.9(4) . .
N20 Cu6 O256 121.2(6) . .
O12 Cu6 O256 99.1(6) . .
O11 Cu6 O256 79.4(7) . .
N19 Cu6 O256 88.9(6) . .
N12 Cu7 O13 169.3(5) . .
N12 Cu7 O14 89.5(4) . .
O13 Cu7 O14 84.5(4) . .
N12 Cu7 N11 83.5(5) . .
O13 Cu7 N11 101.6(5) . .
O14 Cu7 N11 171.2(4) . .
N14 Cu8 N13 89.2(6) . .
N14 Cu8 O16 89.0(4) . .
N13 Cu8 O16 176.0(5) . .
N14 Cu8 O15 168.4(6) . .
N13 Cu8 O15 99.9(6) . .
O16 Cu8 O15 81.5(5) . .
N16 Cu9 O17 169.3(5) . .
N16 Cu9 O18 89.2(4) . .
O17 Cu9 O18 85.7(4) . .
N16 Cu9 N15 82.4(6) . .
O17 Cu9 N15 103.8(5) . .
O18 Cu9 N15 168.9(5) . .
N18 Cu10 O20 91.2(4) . .
N18 Cu10 O19 169.4(4) . .
O20 Cu10 O19 86.1(3) . .
N18 Cu10 N17 80.9(4) . .
O20 Cu10 N17 171.3(4) . .
O19 Cu10 N17 102.4(4) . .
C1 O1 Cu1 109.6(10) . .
N2 O2 Cu1 107.7(7) . .
N2 O2 Tb1 124.9(8) . .
Cu1 O2 Tb1 125.2(5) . .
C10 O3 Cu2 109.3(10) . .
N4 O4 Cu2 109.2(7) . .
N4 O4 Tb1 126.1(6) . .
Cu2 O4 Tb1 124.7(5) . .
C19 O5 Cu3 104.8(7) . .
N6 O6 Cu3 106.6(6) . .
N6 O6 Tb1 124.3(6) . .
Cu3 O6 Tb1 127.7(3) . .
C28 O7 Cu4 106.9(7) . .
N8 O8 Cu4 106.3(5) . .
N8 O8 Tb1 126.4(5) . .
Cu4 O8 Tb1 126.7(4) . .
C37 O9 Cu5 109.3(9) . .
N10 O10 Cu5 104.6(8) . .
N10 O10 Tb1 127.3(8) . .
Cu5 O10 Tb1 128.1(3) . .
C46 O11 Cu6 106.3(10) . .
N12 O12 Cu6 107.7(7) . .
N12 O12 Tb2 122.7(6) . .
Cu6 O12 Tb2 128.4(4) . .
C55 O13 Cu7 110.2(8) . .
N14 O14 Cu7 109.2(7) . .
N14 O14 Tb2 122.9(8) . .
Cu7 O14 Tb2 122.2(4) . .
C64 O15 Cu8 108.7(10) . .
N16 O16 Cu8 108.9(7) . .
N16 O16 Tb2 124.3(7) . .
Cu8 O16 Tb2 126.5(5) . .
C73 O17 Cu9 107.8(8) . .
N18 O18 Cu9 107.1(6) . .
N18 O18 Tb2 123.8(6) . .
Cu9 O18 Tb2 128.8(4) . .
C82 O19 Cu10 106.7(7) . .
N20 O20 Cu10 107.6(5) . .
N20 O20 Tb2 120.7(5) . .
Cu10 O20 Tb2 123.4(3) . .
C2 N1 Cu2 106.9(9) . .
C1 N2 O2 115.2(15) . .
C1 N2 Cu2 121.2(14) . .
O2 N2 Cu2 122.8(8) . .
C11 N3 Cu3 110.5(8) . .
C10 N4 O4 117.1(11) . .
C10 N4 Cu3 118.8(10) . .
O4 N4 Cu3 124.1(7) . .
C20 N5 Cu4 112.6(7) . .
C19 N6 O6 115.1(9) . .
C19 N6 Cu4 118.9(8) . .
O6 N6 Cu4 125.7(7) . .
C29 N7 Cu5 109.1(8) . .
C28 N8 O8 117.1(9) . .
C28 N8 Cu5 119.7(9) . .
O8 N8 Cu5 122.4(6) . .
C38 N9 Cu1 111.2(8) . .
C37 N10 O10 118.0(11) . .
C37 N10 Cu1 119.8(9) . .
O10 N10 Cu1 122.2(10) . .
C47 N11 Cu7 113.0(8) . .
C46 N12 O12 115.4(9) . .
C46 N12 Cu7 120.6(8) . .
O12 N12 Cu7 123.7(8) . .
C56 N13 Cu8 107.8(9) . .
C55 N14 O14 114.7(12) . .
C55 N14 Cu8 115.1(10) . .
O14 N14 Cu8 129.4(9) . .
C65 N15 Cu9 109.7(10) . .
C64 N16 O16 116.5(16) . .
C64 N16 Cu9 117.2(14) . .
O16 N16 Cu9 126.2(8) . .
C74 N17 Cu10 110.3(8) . .
C73 N18 O18 116.6(11) . .
C73 N18 Cu10 119.0(10) . .
O18 N18 Cu10 122.3(7) . .
C83 N19 Cu6 105.1(6) . .
C82 N20 O20 113.9(8) . .
C82 N20 Cu6 119.1(7) . .
O20 N20 Cu6 126.6(6) . .
N2 C1 O1 122.5(17) . .
N2 C1 C2 112(2) . .
O1 C1 C2 125.3(14) . .
N1 C2 C1 111.4(13) . .
N1 C2 C3 112.9(18) . .
C1 C2 C3 111.2(13) . .
C4 C3 C2 110.1(12) . .
C9 C4 C5 122.1(18) . .
C9 C4 C3 118.9(16) . .
C5 C4 C3 119.0(17) . .
C6 C5 C4 115.2(17) . .
C7 C6 C5 127(2) . .
C6 C7 C8 117(2) . .
C9 C8 C7 120.8(17) . .
C4 C9 C8 116.8(15) . .
O3 C10 N4 120.8(15) . .
O3 C10 C11 124.9(13) . .
N4 C10 C11 114.3(12) . .
N3 C11 C12 110.6(12) . .
N3 C11 C10 108.2(12) . .
C12 C11 C10 110.8(12) . .
C11 C12 C13 118.1(11) . .
C14 C13 C18 121.6(16) . .
C14 C13 C12 118.2(13) . .
C18 C13 C12 120.1(17) . .
C15 C14 C13 120.2(16) . .
C16 C15 C14 119(2) . .
C15 C16 C17 123(2) . .
C16 C17 C18 120.3(17) . .
C13 C18 C17 114.9(18) . .
N6 C19 O5 125.8(9) . .
N6 C19 C20 116.8(11) . .
O5 C19 C20 117.3(10) . .
N5 C20 C21 113.2(11) . .
N5 C20 C19 106.1(9) . .
C21 C20 C19 109.7(10) . .
C22 C21 C20 115.5(9) . .
C27 C22 C23 116.4(14) . .
C27 C22 C21 121.4(11) . .
C23 C22 C21 122.0(13) . .
C24 C23 C22 120.5(16) . .
C23 C24 C25 122.8(14) . .
C26 C25 C24 117.0(17) . .
C25 C26 C27 119.8(15) . .
C22 C27 C26 123.4(12) . .
N8 C28 O7 123.7(11) . .
N8 C28 C29 114.3(10) . .
O7 C28 C29 121.8(10) . .
C30 C29 N7 114.1(11) . .
C30 C29 C28 111.7(11) . .
N7 C29 C28 107.2(11) . .
C29 C30 C31 113.2(12) . .
C36 C31 C32 118.9(12) . .
C36 C31 C30 122.2(11) . .
C32 C31 C30 118.6(12) . .
C33 C32 C31 120.1(13) . .
C32 C33 C34 120.4(11) . .
C35 C34 C33 117.7(12) . .
C34 C35 C36 122.1(13) . .
C31 C36 C35 120.7(12) . .
O9 C37 N10 121.3(11) . .
O9 C37 C38 123.7(15) . .
N10 C37 C38 115.0(14) . .
N9 C38 C37 108.8(15) . .
N9 C38 C39 110.5(13) . .
C37 C38 C39 110.7(12) . .
C40 C39 C38 114.9(14) . .
C45 C40 C41 117.0(13) . .
C45 C40 C39 122.3(11) . .
C41 C40 C39 120.7(12) . .
C42 C41 C40 122.9(15) . .
C41 C42 C43 117.2(14) . .
C44 C43 C42 121.8(14) . .
C43 C44 C45 120.9(14) . .
C40 C45 C44 120.0(12) . .
N12 C46 O11 124.4(13) . .
N12 C46 C47 116.5(11) . .
O11 C46 C47 119.0(13) . .
N11 C47 C48 111.2(13) . .
N11 C47 C46 106.1(12) . .
C48 C47 C46 110.3(13) . .
C49 C48 C47 119.2(13) . .
C48 C49 C50 120.5(13) . .
C48 C49 C54 121.9(16) . .
C50 C49 C54 117.4(16) . .
C49 C50 C51 122.3(15) . .
C52 C51 C50 119.0(19) . .
C51 C52 C53 123.6(19) . .
C52 C53 C54 118.8(15) . .
C49 C54 C53 118.7(16) . .
O13 C55 N14 121.0(12) . .
O13 C55 C56 126.7(13) . .
N14 C55 C56 111.9(15) . .
N13 C56 C55 110.9(12) . .
N13 C56 C57 106.2(15) . .
C55 C56 C57 110.6(11) . .
C58 C57 C56 116.3(14) . .
C57 C58 C63 114(2) . .
C57 C58 C59 124.0(18) . .
C63 C58 C59 122(2) . .
C58 C59 C60 129(2) . .
C61 C60 C59 107(3) . .
C62 C61 C60 129(3) . .
C61 C62 C63 125(3) . .
C58 C63 C62 106(2) . .
O15 C64 N16 122.9(19) . .
O15 C64 C65 121.4(16) . .
N16 C64 C65 116(2) . .
N15 C65 C64 109.7(14) . .
N15 C65 C66 106.2(17) . .
C64 C65 C66 112.7(15) . .
C67 C66 C65 116.0(14) . .
C72 C67 C68 120.0(14) . .
C72 C67 C66 121.4(16) . .
C68 C67 C66 117.6(15) . .
C69 C68 C67 120.8(14) . .
C68 C69 C70 123.8(17) . .
C69 C70 C71 110.8(18) . .
C72 C71 C70 125(2) . .
C71 C72 C67 118.1(19) . .
N18 C73 O17 122.7(13) . .
N18 C73 C74 116.4(13) . .
O17 C73 C74 120.7(12) . .
C73 C74 N17 109.5(10) . .
C73 C74 C75 108.4(10) . .
N17 C74 C75 112.4(11) . .
C76 C75 C74 114.5(6) . .
C81 C76 C77 121.8(11) . .
C81 C76 C75 116.3(11) . .
C77 C76 C75 121.8 . .
C78 C77 C76 120.7(8) . .
C77 C78 C79 123.0(16) . .
C78 C79 C80 111.8(19) . .
C81 C80 C79 125(2) . .
C80 C81 C76 117(2) . .
O19 C82 N20 125.7(10) . .
O19 C82 C83 121.5(9) . .
N20 C82 C83 112.4(9) . .
N19 C83 C82 107.5(8) . .
N19 C83 C84 108.3(8) . .
C82 C83 C84 111.0(9) . .
C85 C84 C83 116.8(9) . .
C90 C85 C86 116.7(13) . .
C90 C85 C84 122.9(12) . .
C86 C85 C84 120.4(11) . .
C87 C86 C85 121.2(15) . .
C88 C87 C86 118.9(18) . .
C89 C88 C87 120.5(17) . .
C88 C89 C90 121.2(18) . .
C85 C90 C89 121.6(17) . .
N100 O100 Tb1 97.2(7) . .
N100 O101 Tb1 97.4(7) . .
N99 O102 N97 49.0(4) . 2_465
N99 O102 N98 71.5(5) . .
N97 O102 N98 49.0(4) 2_465 .
N99 O102 N97 49.0(4) . .
N97 O102 N97 72.1(5) 2_465 .
N98 O102 N97 49.0(4) . .
N99 O102 Tb1 146.3(5) . .
N97 O102 Tb1 145.6(7) 2_465 .
N98 O102 Tb1 142.1(5) . .
N97 O102 Tb1 142.2(7) . .
O101 N100 O103 123.6(10) . .
O101 N100 O100 114.6(10) . .
O103 N100 O100 121.8(10) . .
O101 N100 Tb1 57.9(6) . .
O103 N100 Tb1 177.6(9) . .
O100 N100 Tb1 56.9(6) . .
N200 O200 Tb2 94.0(9) . .
N200 O202 Tb2 94.3(9) . .
O202 N200 O200 118.0(12) . .
O202 N200 O203 123.6(16) . .
O200 N200 O203 118.3(15) . .
O202 N200 Tb2 59.1(7) . .
O200 N200 Tb2 59.3(7) . .
O203 N200 Tb2 175.8(11) . .
O253 N201 O254 125(2) . .
O253 N201 O255 116.2(18) . .
O254 N201 O255 118(2) . .
O261 N203 O261 129(3) . 2_475
O261 N203 O260 115.6(16) . .
O261 N203 O260 115.6(16) 2_475 .
C256 O256 Cu6 103.5(19) . .
N97 N99 N97 90.7(12) . 2_465
N97 N99 O999 134.7(6) . .
N97 N99 O999 134.6(6) 2_465 .
N97 N99 O102 65.9(6) . .
N97 N99 O102 65.8(6) 2_465 .
O999 N99 O102 125.6(4) . .
N97 N99 O102 65.8(6) . 2_465
N97 N99 O102 65.9(6) 2_465 2_465
O999 N99 O102 125.6(4) . 2_465
O102 N99 O102 108.9(8) . 2_465
N97 N99 N98 45.3(6) . .
N97 N99 N98 45.4(6) 2_465 .
O999 N99 N98 180.000(5) . .
O102 N99 N98 54.4(4) . .
O102 N99 N98 54.4(4) 2_465 .
O998 N98 O102 126.0(4) . 2_465
O998 N98 O102 126.0(4) . .
O102 N98 O102 108.1(8) 2_465 .
O998 N98 N99 180.000(6) . .
O102 N98 N99 54.0(4) 2_465 .
O102 N98 N99 54.0(4) . .
N99 N97 O102 65.2(6) . 2_465
N99 N97 O102 65.1(6) . .
O102 N97 O102 107.9(5) 2_465 .
N99 N97 N97 44.7(6) . 2_465
O102 N97 N97 54.0(5) 2_465 2_465
O102 N97 N97 53.9(5) . 2_465
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O102 2.2554(8) .
Tb1 O10 2.369(10) .
Tb1 O4 2.379(9) .
Tb1 O6 2.381(8) .
Tb1 O8 2.413(7) .
Tb1 O100 2.423(9) .
Tb1 O2 2.438(8) .
Tb1 O101 2.451(10) .
Tb1 N100 2.870(10) .
Tb2 O18 2.371(9) .
Tb2 O12 2.376(8) .
Tb2 O201 2.387(8) .
Tb2 O16 2.393(7) .
Tb2 O20 2.403(6) .
Tb2 O202 2.435(11) .
Tb2 O200 2.439(10) .
Tb2 O14 2.442(8) .
Tb2 N200 2.830(13) .
Cu1 O1 1.903(12) .
Cu1 N10 1.917(11) .
Cu1 O2 1.941(10) .
Cu1 N9 2.023(15) .
Cu2 N2 1.813(13) .
Cu2 O4 1.927(7) .
Cu2 O3 1.995(13) .
Cu2 N1 2.016(11) .
Cu3 N4 1.902(10) .
Cu3 O5 1.911(8) .
Cu3 O6 1.936(8) .
Cu3 N3 1.995(10) .
Cu4 N6 1.884(9) .
Cu4 O8 1.915(6) .
Cu4 O7 1.923(8) .
Cu4 N5 1.990(9) .
Cu5 O9 1.914(8) .
Cu5 N8 1.926(9) .
Cu5 O10 1.932(9) .
Cu5 N7 2.013(12) .
Cu6 N20 1.911(9) .
Cu6 O12 1.926(7) .
Cu6 O11 1.938(10) .
Cu6 N19 2.024(8) .
Cu6 O256 2.25(2) .
Cu7 N12 1.887(10) .
Cu7 O13 1.917(8) .
Cu7 O14 1.922(9) .
Cu7 N11 1.972(13) .
Cu8 N14 1.836(14) .
Cu8 N13 1.884(12) .
Cu8 O16 1.991(9) .
Cu8 O15 2.034(15) .
Cu9 N16 1.876(15) .
Cu9 O17 1.897(11) .
Cu9 O18 1.920(8) .
Cu9 N15 1.976(11) .
Cu10 N18 1.897(10) .
Cu10 O20 1.914(7) .
Cu10 O19 1.929(7) .
Cu10 N17 2.046(10) .
O1 C1 1.29(3) .
O2 N2 1.405(15) .
O3 C10 1.273(16) .
O4 N4 1.380(14) .
O5 C19 1.332(15) .
O6 N6 1.397(11) .
O7 C28 1.287(13) .
O8 N8 1.390(13) .
O9 C37 1.268(18) .
O10 N10 1.414(12) .
O11 C46 1.328(14) .
O12 N12 1.413(13) .
O13 C55 1.258(19) .
O14 N14 1.363(12) .
O15 C64 1.28(2) .
O16 N16 1.392(16) .
O17 C73 1.308(16) .
O18 N18 1.385(14) .
O19 C82 1.279(12) .
O20 N20 1.419(10) .
N1 C2 1.45(2) .
N2 C1 1.29(2) .
N3 C11 1.475(15) .
N4 C10 1.313(17) .
N5 C20 1.477(15) .
N6 C19 1.276(15) .
N7 C29 1.480(16) .
N8 C28 1.252(15) .
N9 C38 1.47(2) .
N10 C37 1.29(2) .
N11 C47 1.540(17) .
N12 C46 1.273(19) .
N13 C56 1.48(2) .
N14 C55 1.36(2) .
N15 C65 1.44(2) .
N16 C64 1.30(2) .
N17 C74 1.474(16) .
N18 C73 1.267(16) .
N19 C83 1.495(13) .
N20 C82 1.288(13) .
C1 C2 1.53(3) .
C2 C3 1.57(2) .
C3 C4 1.53(3) .
C4 C9 1.353(19) .
C4 C5 1.39(3) .
C5 C6 1.34(3) .
C6 C7 1.24(3) .
C7 C8 1.41(2) .
C8 C9 1.37(2) .
C10 C11 1.50(2) .
C11 C12 1.49(2) .
C12 C13 1.51(2) .
C13 C14 1.38(2) .
C13 C18 1.42(2) .
C14 C15 1.38(2) .
C15 C16 1.33(3) .
C16 C17 1.37(3) .
C17 C18 1.42(3) .
C19 C20 1.544(15) .
C20 C21 1.527(18) .
C21 C22 1.520(19) .
C22 C27 1.380(19) .
C22 C23 1.402(18) .
C23 C24 1.39(2) .
C24 C25 1.40(3) .
C25 C26 1.39(2) .
C26 C27 1.40(2) .
C28 C29 1.562(17) .
C29 C30 1.46(2) .
C30 C31 1.514(17) .
C31 C36 1.353(19) .
C31 C32 1.415(18) .
C32 C33 1.37(2) .
C33 C34 1.43(2) .
C34 C35 1.351(19) .
C35 C36 1.397(19) .
C37 C38 1.505(18) .
C38 C39 1.56(2) .
C39 C40 1.49(2) .
C40 C45 1.396(15) .
C40 C41 1.402(19) .
C41 C42 1.40(3) .
C42 C43 1.41(3) .
C43 C44 1.32(2) .
C44 C45 1.430(18) .
C46 C47 1.553(19) .
C47 C48 1.55(3) .
C48 C49 1.39(3) .
C49 C50 1.40(3) .
C49 C54 1.433(19) .
C50 C51 1.41(3) .
C51 C52 1.32(3) .
C52 C53 1.39(2) .
C53 C54 1.44(2) .
C55 C56 1.56(2) .
C56 C57 1.63(2) .
C57 C58 1.31(2) .
C58 C63 1.37(3) .
C58 C59 1.41(3) .
C59 C60 1.46(3) .
C60 C61 1.36(3) .
C61 C62 1.27(4) .
C62 C63 1.62(4) .
C64 C65 1.46(3) .
C65 C66 1.58(2) .
C66 C67 1.56(2) .
C67 C72 1.38(2) .
C67 C68 1.381(9) .
C68 C69 1.337(17) .
C69 C70 1.40(2) .
C70 C71 1.50(3) .
C71 C72 1.32(2) .
C73 C74 1.45(2) .
C74 C75 1.526(14) .
C75 C76 1.4987 .
C76 C81 1.37(2) .
C76 C77 1.3901 .
C77 C78 1.343(16) .
C78 C79 1.40(2) .
C79 C80 1.51(3) .
C80 C81 1.32(3) .
C82 C83 1.528(14) .
C83 C84 1.535(17) .
C84 C85 1.507(17) .
C85 C90 1.356(16) .
C85 C86 1.422(19) .
C86 C87 1.38(2) .
C87 C88 1.36(3) .
C88 C89 1.35(3) .
C89 C90 1.36(3) .
O100 N100 1.263(12) .
O101 N100 1.210(13) .
O102 N99 1.342(7) .
O102 N97 1.348(9) 2_465
O102 N98 1.348(7) .
O102 N97 1.351(9) .
O103 N100 1.240(12) .
O200 N200 1.275(18) .
O202 N200 1.269(17) .
O203 N200 1.382(18) .
O253 N201 1.19(2) .
O254 N201 1.22(2) .
N201 O255 1.30(3) .
N203 O261 1.25(2) .
N203 O261 1.25(2) 2_475
N203 O260 1.26(3) .
O256 C256 1.25(3) .
N99 N97 1.116(9) .
N99 N97 1.116(9) 2_465
N99 O999 1.261(11) .
N99 O102 1.342(7) 2_465
N99 N98 1.572(15) .
N98 O998 1.269(10) .
N98 O102 1.348(7) 2_465
N97 O102 1.348(9) 2_465
N97 N97 1.588(15) 2_465
