#------------------------------------------------------------------------------
#$Date: 2016-03-26 21:08:33 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180467 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/36/7213625.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_7213625
loop_
_publ_author_name
'Ma, Ying-Zhao'
'Zhang, Li-Min'
'Peng, Guo'
'Zhao, Chong-Jian'
'Dong, Ruo-Ting'
'Yang, Cheng-Feng'
'Deng, Hong'
_publ_section_title
;
 A series of three-dimensional 3d--4f cyanide heterometallic coordination
 polymers: synthesis, crystal structure, photoluminescent and magnetic
 properties
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              667
_journal_paper_doi               10.1039/c3ce42025f
_journal_volume                  16
_journal_year                    2014
_chemical_formula_moiety         'C87 H64 Cu9 N19 O36 Tb6, 2(H2 O)'
_chemical_formula_sum            'C87 H68 Cu9 N19 O38 Tb6'
_chemical_formula_weight         3513.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                108.9560(10)
_cell_angle_beta                 95.6490(10)
_cell_angle_gamma                97.9160(10)
_cell_formula_units_Z            1
_cell_length_a                   11.7096(9)
_cell_length_b                   12.7197(10)
_cell_length_c                   18.5102(15)
_cell_measurement_reflns_used    9216
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.40
_cell_measurement_theta_min      1.72
_cell_volume                     2552.3(3)
_computing_cell_refinement       'Apex2 (Bruker, 2005)'
_computing_data_collection       'Apex2 (Bruker, 2005)'
_computing_data_reduction        'Apex2 (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL 6.12'
_computing_publication_material  'SHELXTL 6.12'
_computing_structure_refinement  'SHELXTL 6.12'
_computing_structure_solution    'SHELXTL 6.12 (Bruker, 2000-2003)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       '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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13438
_diffrn_reflns_theta_full        25.40
_diffrn_reflns_theta_max         25.40
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    6.021
_exptl_absorpt_correction_T_max  0.300
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1678
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.611
_refine_diff_density_min         -1.179
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       0.00041(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     721
_refine_ls_number_reflns         9216
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0320
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0292P)²+3.6165P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0720
_refine_ls_wR_factor_ref         0.0767
_reflns_number_gt                7656
_reflns_number_total             9216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ce42025f.txt
_cod_data_source_block           IV-A
_cod_database_code               7213625
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.1914(5) -0.2007(5) 1.0101(3) 0.0298(13) Uani 1 1 d U
C2 C -0.1151(5) 0.6009(6) 0.0334(3) 0.0320(14) Uani 1 1 d U
C3 C -0.0089(6) -0.0400(5) 0.0097(3) 0.0412(16) Uani 0.50 1 d P
C4 C 0.4818(9) 0.7504(8) 0.9753(4) 0.073(3) Uani 1 1 d U
C5 C 0.2926(6) 0.1755(5) 0.1357(3) 0.0355(16) Uani 1 1 d .
H5 H 0.2519 0.2070 0.1046 0.043 Uiso 1 1 calc R
C6 C 0.3481(6) 0.2457(5) 0.2080(3) 0.0301(14) Uani 1 1 d .
H6 H 0.3450 0.3224 0.2250 0.036 Uiso 1 1 calc R
C7 C 0.4088(5) 0.1995(5) 0.2553(3) 0.0239(13) Uani 1 1 d .
C8 C 0.4146(6) 0.0871(5) 0.2265(3) 0.0320(15) Uani 1 1 d .
H8 H 0.4579 0.0545 0.2554 0.038 Uiso 1 1 calc R
C9 C 0.3553(6) 0.0231(5) 0.1541(4) 0.0366(16) Uani 1 1 d .
H9 H 0.3576 -0.0537 0.1360 0.044 Uiso 1 1 calc R
C10 C 0.4622(5) 0.2689(5) 0.3375(3) 0.0216(12) Uani 1 1 d .
C11 C 0.2535(6) 0.0392(5) 0.8786(3) 0.0348(16) Uani 1 1 d .
H11 H 0.2504 0.1091 0.9146 0.042 Uiso 1 1 calc R
C12 C 0.2719(6) 0.0332(5) 0.8051(3) 0.0327(15) Uani 1 1 d .
H12 H 0.2832 0.0988 0.7928 0.039 Uiso 1 1 calc R
C13 C 0.2735(5) -0.0691(5) 0.7500(3) 0.0253(13) Uani 1 1 d .
C14 C 0.2598(6) -0.1619(5) 0.7721(3) 0.0345(15) Uani 1 1 d .
H14 H 0.2618 -0.2326 0.7367 0.041 Uiso 1 1 calc R
C15 C 0.2429(6) -0.1511(5) 0.8472(3) 0.0369(16) Uani 1 1 d .
H15 H 0.2334 -0.2155 0.8610 0.044 Uiso 1 1 calc R
C16 C 0.2935(5) -0.0794(5) 0.6691(3) 0.0247(13) Uani 1 1 d .
C17 C -0.0069(6) 0.5794(6) 0.2092(4) 0.0437(18) Uani 1 1 d .
H17 H -0.0377 0.6398 0.2025 0.052 Uiso 1 1 calc R
C18 C 0.0571(6) 0.5947(5) 0.2799(4) 0.0373(16) Uani 1 1 d .
H18 H 0.0669 0.6638 0.3198 0.045 Uiso 1 1 calc R
C19 C 0.1057(5) 0.5090(5) 0.2914(3) 0.0223(12) Uani 1 1 d .
C20 C 0.0861(6) 0.4085(5) 0.2314(3) 0.0351(15) Uani 1 1 d .
H20 H 0.1170 0.3476 0.2372 0.042 Uiso 1 1 calc R
C21 C 0.0203(6) 0.3973(6) 0.1622(4) 0.0418(18) Uani 1 1 d .
H21 H 0.0078 0.3281 0.1222 0.050 Uiso 1 1 calc R
C22 C 0.1778(5) 0.5243(5) 0.3674(3) 0.0216(13) Uani 1 1 d .
C23 C 0.1109(7) -0.1147(5) 0.2112(4) 0.0438(19) Uani 1 1 d .
H23 H 0.1124 -0.1915 0.1900 0.053 Uiso 1 1 calc R
C24 C 0.1709(6) -0.0562(5) 0.2846(3) 0.0375(16) Uani 1 1 d .
H24 H 0.2115 -0.0928 0.3119 0.045 Uiso 1 1 calc R
C25 C 0.1695(5) 0.0580(5) 0.3169(3) 0.0247(13) Uani 1 1 d .
C26 C 0.1069(5) 0.1078(5) 0.2744(3) 0.0304(14) Uani 1 1 d .
H26 H 0.1034 0.1842 0.2944 0.036 Uiso 1 1 calc R
C27 C 0.0496(6) 0.0420(5) 0.2017(4) 0.0389(17) Uani 1 1 d .
H27 H 0.0073 0.0764 0.1736 0.047 Uiso 1 1 calc R
C28 C 0.2411(5) 0.1267(5) 0.3944(3) 0.0238(13) Uani 1 1 d .
C29 C 0.3230(7) 0.4002(6) 0.8457(4) 0.0465(19) Uani 1 1 d .
H29 H 0.3091 0.3628 0.8804 0.056 Uiso 1 1 calc R
C30 C 0.3127(6) 0.3361(5) 0.7688(3) 0.0373(16) Uani 1 1 d .
H30 H 0.2908 0.2579 0.7524 0.045 Uiso 1 1 calc R
C31 C 0.3351(5) 0.3891(5) 0.7169(3) 0.0249(13) Uani 1 1 d .
C32 C 0.3635(7) 0.5054(5) 0.7437(3) 0.0443(19) Uani 1 1 d .
H32 H 0.3764 0.5444 0.7097 0.053 Uiso 1 1 calc R
C33 C 0.3724(8) 0.5626(6) 0.8219(4) 0.056(2) Uani 1 1 d .
H33 H 0.3941 0.6409 0.8398 0.067 Uiso 1 1 calc R
C34 C 0.3370(5) 0.3228(5) 0.6325(3) 0.0208(12) Uani 1 1 d .
C35 C 0.5575(7) 0.2565(6) 0.8627(4) 0.0455(19) Uani 1 1 d .
H35 H 0.5245 0.2094 0.8874 0.055 Uiso 1 1 calc R
C36 C 0.5527(7) 0.2136(6) 0.7840(3) 0.0431(19) Uani 1 1 d .
H36 H 0.5182 0.1388 0.7568 0.052 Uiso 1 1 calc R
C37 C 0.5990(5) 0.2815(5) 0.7452(3) 0.0237(13) Uani 1 1 d .
C38 C 0.6463(6) 0.3909(6) 0.7883(3) 0.0431(18) Uani 1 1 d .
H38 H 0.6763 0.4404 0.7645 0.052 Uiso 1 1 calc R
C39 C 0.6496(7) 0.4282(6) 0.8681(4) 0.050(2) Uani 1 1 d .
H39 H 0.6832 0.5028 0.8968 0.060 Uiso 1 1 calc R
C40 C 0.5886(5) 0.2332(5) 0.6579(3) 0.0215(12) Uani 1 1 d .
C41 C 0.1493(5) -0.0966(5) 0.5042(3) 0.0291(14) Uani 1 1 d .
C42 C 0.0358(6) -0.1745(6) 0.4904(5) 0.055(2) Uani 1 1 d .
H42A H 0.0172 -0.1795 0.5387 0.082 Uiso 1 1 calc R
H42B H 0.0414 -0.2481 0.4563 0.082 Uiso 1 1 calc R
H42C H -0.0245 -0.1460 0.4674 0.082 Uiso 1 1 calc R
C43 C 0.1789(5) 0.5274(5) 0.5545(3) 0.0273(14) Uani 1 1 d .
C44 C 0.0935(6) 0.5847(6) 0.6015(4) 0.050(2) Uani 1 1 d .
H44A H 0.0160 0.5560 0.5733 0.074 Uiso 1 1 calc R
H44B H 0.1120 0.6647 0.6121 0.074 Uiso 1 1 calc R
H44C H 0.0978 0.5701 0.6494 0.074 Uiso 1 1 calc R
Cu1 Cu 0.21699(9) -0.04834(8) 1.00682(4) 0.0484(3) Uani 1 1 d .
Cu2 Cu -0.12699(8) 0.45612(7) 0.04080(5) 0.0440(2) Uani 1 1 d .
Cu3 Cu -0.02280(9) -0.15509(7) 0.05335(5) 0.0476(2) Uani 1 1 d .
Cu4 Cu 0.37834(10) 0.60202(10) 0.98288(5) 0.0642(3) Uani 1 1 d .
Cu5 Cu 0.5000 1.0000 1.0000 0.0750(5) Uani 1 2 d SU
Tb1 Tb 0.34621(2) -0.26771(2) 0.509451(14) 0.01592(8) Uani 1 1 d .
Tb2 Tb 0.37023(2) 0.04845(2) 0.542128(14) 0.01835(8) Uani 1 1 d .
Tb3 Tb 0.34547(2) 0.41763(2) 0.474164(14) 0.01724(8) Uani 1 1 d .
N1 N 0.1780(5) -0.2978(5) 0.9971(3) 0.0479(15) Uani 1 1 d U
N2 N -0.0931(6) 0.6935(5) 0.0378(3) 0.0485(16) Uani 1 1 d U
N3 N -0.0089(6) -0.0400(5) 0.0097(3) 0.0412(16) Uani 0.50 1 d P
N4 N 0.4911(7) 0.8368(8) 0.9827(4) 0.082(3) Uani 1 1 d U
N5 N 0.2943(5) 0.0653(4) 0.1079(3) 0.0304(12) Uani 1 1 d .
N6 N 0.2400(5) -0.0515(4) 0.9001(3) 0.0309(12) Uani 1 1 d .
N7 N -0.0261(5) 0.4821(5) 0.1504(3) 0.0391(14) Uani 1 1 d .
N8 N 0.0510(5) -0.0676(4) 0.1692(3) 0.0353(13) Uani 1 1 d .
N9 N 0.3515(5) 0.5117(5) 0.8734(3) 0.0430(15) Uani 1 1 d .
N10 N 0.6063(5) 0.3608(5) 0.9050(3) 0.0392(14) Uani 1 1 d .
O1 O 0.4443(4) 0.3675(3) 0.3635(2) 0.0266(9) Uani 1 1 d .
O2 O 0.5163(4) 0.2194(3) 0.3743(2) 0.0297(10) Uani 1 1 d .
O3 O 0.3436(4) 0.0061(3) 0.6584(2) 0.0322(10) Uani 1 1 d .
O4 O 0.2598(4) -0.1755(3) 0.6184(2) 0.0296(10) Uani 1 1 d .
O5 O 0.1819(3) 0.6156(3) 0.4218(2) 0.0285(9) Uani 1 1 d .
O6 O 0.2301(4) 0.4468(3) 0.3707(2) 0.0323(10) Uani 1 1 d .
O7 O 0.2825(4) 0.0749(3) 0.4337(2) 0.0322(10) Uani 1 1 d .
O8 O 0.2570(4) 0.2322(3) 0.4117(2) 0.0309(10) Uani 1 1 d .
O9 O 0.3320(4) 0.2203(3) 0.6153(2) 0.0332(10) Uani 1 1 d .
O10 O 0.3475(4) 0.3782(3) 0.5886(2) 0.0291(10) Uani 1 1 d .
O11 O 0.5500(4) 0.1291(3) 0.6282(2) 0.0270(9) Uani 1 1 d .
O12 O 0.6171(4) 0.2988(3) 0.6228(2) 0.0271(9) Uani 1 1 d .
O13 O 0.2401(3) -0.1349(3) 0.4786(2) 0.0239(9) Uani 1 1 d .
O14 O 0.1600(4) 0.0054(3) 0.5420(2) 0.0346(10) Uani 1 1 d .
O15 O 0.1530(3) 0.4260(3) 0.5133(2) 0.0355(11) Uani 1 1 d .
O16 O 0.2808(3) 0.5836(3) 0.5581(2) 0.0215(8) Uani 1 1 d .
O17 O 0.4796(3) -0.0977(3) 0.52820(19) 0.0178(8) Uani 1 1 d D
H17A H 0.5054 -0.0803 0.5742 0.021 Uiso 1 1 d RD
O18 O 0.4584(3) 0.5880(3) 0.47453(19) 0.0169(8) Uani 1 1 d D
H18A H 0.4607 0.5810 0.4292 0.020 Uiso 1 1 d RD
O19W O 0.0931(10) 0.1348(11) 0.6833(6) 0.224(6) Uani 1 1 d .
H19A H 0.0252 0.1405 0.6949 0.269 Uiso 1 1 d R
H19B H 0.0854 0.0940 0.6360 0.269 Uiso 1 1 d R
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'
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
N1 C1 Cu1 166.8(5) . .
N2 C2 Cu2 169.3(6) . .
N3 C3 C3 0.0(8) 2 2
N3 C3 Cu3 171.9(8) 2 .
C3 C3 Cu3 171.9(8) 2 .
N4 C4 Cu4 148.5(11) . .
N5 C5 C6 123.5(6) . .
N5 C5 H5 118.3 . .
C6 C5 H5 118.3 . .
C5 C6 C7 118.8(6) . .
C5 C6 H6 120.6 . .
C7 C6 H6 120.6 . .
C8 C7 C6 118.3(5) . .
C8 C7 C10 120.1(5) . .
C6 C7 C10 121.6(5) . .
C7 C8 C9 119.0(6) . .
C7 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
N5 C9 C8 123.8(6) . .
N5 C9 H9 118.1 . .
C8 C9 H9 118.1 . .
O1 C10 O2 126.1(5) . .
O1 C10 C7 117.7(5) . .
O2 C10 C7 116.1(5) . .
N6 C11 C12 122.5(6) . .
N6 C11 H11 118.8 . .
C12 C11 H11 118.8 . .
C13 C12 C11 120.3(6) . .
C13 C12 H12 119.9 . .
C11 C12 H12 119.9 . .
C14 C13 C12 117.2(5) . .
C14 C13 C16 120.8(5) . .
C12 C13 C16 122.0(5) . .
C13 C14 C15 120.3(6) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
N6 C15 C14 122.1(6) . .
N6 C15 H15 118.9 . .
C14 C15 H15 118.9 . .
O3 C16 O4 125.9(5) . .
O3 C16 C13 117.9(5) . .
O4 C16 C13 116.2(5) . .
N7 C17 C18 122.8(6) . .
N7 C17 H17 118.6 . .
C18 C17 H17 118.6 . .
C19 C18 C17 120.3(6) . .
C19 C18 H18 119.9 . .
C17 C18 H18 119.9 . .
C18 C19 C20 117.4(6) . .
C18 C19 C22 121.3(5) . .
C20 C19 C22 121.3(5) . .
C19 C20 C21 119.9(6) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
N7 C21 C20 122.8(6) . .
N7 C21 H21 118.6 . .
C20 C21 H21 118.6 . .
O6 C22 O5 125.4(5) . .
O6 C22 C19 117.5(5) . .
O5 C22 C19 117.0(5) . .
N8 C23 C24 123.7(6) . .
N8 C23 H23 118.2 . .
C24 C23 H23 118.2 . .
C23 C24 C25 118.8(6) . .
C23 C24 H24 120.6 . .
C25 C24 H24 120.6 . .
C26 C25 C24 118.3(5) . .
C26 C25 C28 121.3(5) . .
C24 C25 C28 120.4(5) . .
C25 C26 C27 118.6(6) . .
C25 C26 H26 120.7 . .
C27 C26 H26 120.7 . .
N8 C27 C26 124.1(6) . .
N8 C27 H27 117.9 . .
C26 C27 H27 117.9 . .
O7 C28 O8 125.9(5) . .
O7 C28 C25 117.6(5) . .
O8 C28 C25 116.4(5) . .
N9 C29 C30 124.3(6) . .
N9 C29 H29 117.9 . .
C30 C29 H29 117.9 . .
C31 C30 C29 118.9(6) . .
C31 C30 H30 120.5 . .
C29 C30 H30 120.5 . .
C30 C31 C32 118.4(5) . .
C30 C31 C34 121.6(5) . .
C32 C31 C34 119.9(5) . .
C33 C32 C31 118.6(6) . .
C33 C32 H32 120.7 . .
C31 C32 H32 120.7 . .
N9 C33 C32 123.6(7) . .
N9 C33 H33 118.2 . .
C32 C33 H33 118.2 . .
O9 C34 O10 126.6(5) . .
O9 C34 C31 116.6(5) . .
O10 C34 C31 116.7(5) . .
N10 C35 C36 123.3(6) . .
N10 C35 H35 118.4 . .
C36 C35 H35 118.4 . .
C35 C36 C37 120.0(6) . .
C35 C36 H36 120.0 . .
C37 C36 H36 120.0 . .
C38 C37 C36 117.1(5) . .
C38 C37 C40 124.0(5) . .
C36 C37 C40 118.9(5) . .
C37 C38 C39 119.8(6) . .
C37 C38 H38 120.1 . .
C39 C38 H38 120.1 . .
N10 C39 C38 122.4(6) . .
N10 C39 H39 118.8 . .
C38 C39 H39 118.8 . .
O12 C40 O11 126.5(5) . .
O12 C40 C37 118.2(5) . .
O11 C40 C37 115.3(5) . .
O14 C41 O13 118.5(5) . .
O14 C41 C42 120.9(6) . .
O13 C41 C42 120.5(6) . .
O14 C41 Tb2 59.0(3) . .
O13 C41 Tb2 59.6(3) . .
C42 C41 Tb2 175.2(5) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
O15 C43 O16 119.8(5) . .
O15 C43 C44 120.7(5) . .
O16 C43 C44 119.5(5) . .
O15 C43 Tb3 59.7(3) . .
O16 C43 Tb3 60.1(3) . .
C44 C43 Tb3 176.5(5) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C1 Cu1 N5 112.2(2) . 1_556
C1 Cu1 N6 110.3(2) . .
N5 Cu1 N6 128.4(2) 1_556 .
C2 Cu2 N1 153.4(3) . 2_556
C2 Cu2 N7 104.6(2) . .
N1 Cu2 N7 101.9(2) 2_556 .
C2 Cu2 Cu4 98.01(19) . 2_566
N1 Cu2 Cu4 68.6(2) 2_556 2_566
N7 Cu2 Cu4 120.92(16) . 2_566
C3 Cu3 N2 145.0(3) . 1_545
C3 Cu3 N8 102.5(2) . .
N2 Cu3 N8 111.6(2) 1_545 .
N9 Cu4 N10 159.6(3) . 2_667
N9 Cu4 C4 97.8(3) . .
N10 Cu4 C4 101.0(3) 2_667 .
N9 Cu4 Cu2 80.62(18) . 2_566
N10 Cu4 Cu2 94.08(17) 2_667 2_566
C4 Cu4 Cu2 127.3(3) . 2_566
N4 Cu5 N4 179.998(2) 2_677 .
O5 Tb1 O18 91.69(13) 1_545 1_545
O5 Tb1 O4 101.83(14) 1_545 .
O18 Tb1 O4 137.37(13) 1_545 .
O5 Tb1 O17 139.09(13) 1_545 .
O18 Tb1 O17 104.58(12) 1_545 .
O4 Tb1 O17 91.22(12) . .
O5 Tb1 O2 151.35(13) 1_545 2_656
O18 Tb1 O2 78.53(13) 1_545 2_656
O4 Tb1 O2 70.31(14) . 2_656
O17 Tb1 O2 69.52(12) . 2_656
O5 Tb1 O13 76.64(13) 1_545 .
O18 Tb1 O13 151.12(12) 1_545 .
O4 Tb1 O13 71.42(13) . .
O17 Tb1 O13 71.12(12) . .
O2 Tb1 O13 123.28(13) 2_656 .
O5 Tb1 O16 73.20(13) 1_545 1_545
O18 Tb1 O16 69.37(12) 1_545 1_545
O4 Tb1 O16 76.18(13) . 1_545
O17 Tb1 O16 147.64(12) . 1_545
O2 Tb1 O16 78.15(12) 2_656 1_545
O13 Tb1 O16 129.38(13) . 1_545
O5 Tb1 O12 70.40(13) 1_545 2_656
O18 Tb1 O12 71.24(12) 1_545 2_656
O4 Tb1 O12 151.36(14) . 2_656
O17 Tb1 O12 79.63(12) . 2_656
O2 Tb1 O12 129.15(14) 2_656 2_656
O13 Tb1 O12 79.94(13) . 2_656
O16 Tb1 O12 124.41(12) 1_545 2_656
O5 Tb1 Tb2 114.83(10) 1_545 .
O18 Tb1 Tb2 139.81(8) 1_545 .
O4 Tb1 Tb2 68.74(9) . .
O17 Tb1 Tb2 35.95(9) . .
O2 Tb1 Tb2 88.62(9) 2_656 .
O13 Tb1 Tb2 38.43(9) . .
O16 Tb1 Tb2 144.89(9) 1_545 .
O12 Tb1 Tb2 89.10(9) 2_656 .
O5 Tb1 Tb3 67.92(10) 1_545 1_545
O18 Tb1 Tb3 36.00(8) 1_545 1_545
O4 Tb1 Tb3 114.26(9) . 1_545
O17 Tb1 Tb3 139.92(9) . 1_545
O2 Tb1 Tb3 89.72(9) 2_656 1_545
O13 Tb1 Tb3 144.55(9) . 1_545
O16 Tb1 Tb3 38.11(9) 1_545 1_545
O12 Tb1 Tb3 88.95(9) 2_656 1_545
Tb2 Tb1 Tb3 175.808(9) . 1_545
O9 Tb2 O7 88.54(15) . .
O9 Tb2 O17 149.40(14) . .
O7 Tb2 O17 119.77(13) . .
O9 Tb2 O11 78.49(15) . .
O7 Tb2 O11 134.98(14) . .
O17 Tb2 O11 73.13(13) . .
O9 Tb2 O17 103.68(13) . 2_656
O7 Tb2 O17 71.30(14) . 2_656
O17 Tb2 O17 77.48(13) . 2_656
O11 Tb2 O17 70.37(12) . 2_656
O9 Tb2 O3 81.91(14) . .
O7 Tb2 O3 146.78(15) . .
O17 Tb2 O3 79.54(13) . .
O11 Tb2 O3 74.08(13) . .
O17 Tb2 O3 141.89(14) 2_656 .
O9 Tb2 O14 77.88(14) . .
O7 Tb2 O14 74.13(15) . .
O17 Tb2 O14 118.75(13) . .
O11 Tb2 O14 141.44(13) . .
O17 Tb2 O14 145.32(13) 2_656 .
O3 Tb2 O14 72.77(15) . .
O9 Tb2 O13 130.72(14) . .
O7 Tb2 O13 79.12(13) . .
O17 Tb2 O13 70.75(12) . .
O11 Tb2 O13 140.13(13) . .
O17 Tb2 O13 116.49(12) 2_656 .
O3 Tb2 O13 83.26(13) . .
O14 Tb2 O13 52.84(13) . .
O9 Tb2 C41 103.59(17) . .
O7 Tb2 C41 75.91(16) . .
O17 Tb2 C41 95.11(15) . .
O11 Tb2 C41 148.97(15) . .
O17 Tb2 C41 136.26(15) 2_656 .
O3 Tb2 C41 75.59(16) . .
O14 Tb2 C41 25.73(15) . .
O13 Tb2 C41 27.14(15) . .
O9 Tb2 Tb2 134.30(11) . 2_656
O7 Tb2 Tb2 96.10(11) . 2_656
O17 Tb2 Tb2 39.31(8) . 2_656
O11 Tb2 Tb2 66.32(9) . 2_656
O17 Tb2 Tb2 38.17(8) 2_656 2_656
O3 Tb2 Tb2 113.30(11) . 2_656
O14 Tb2 Tb2 146.94(9) . 2_656
O13 Tb2 Tb2 94.63(9) . 2_656
C41 Tb2 Tb2 121.68(13) . 2_656
O9 Tb2 Tb1 147.63(10) . .
O7 Tb2 Tb1 110.38(10) . .
O17 Tb2 Tb1 36.48(8) . .
O11 Tb2 Tb1 102.78(9) . .
O17 Tb2 Tb1 107.16(8) 2_656 .
O3 Tb2 Tb1 67.80(10) . .
O14 Tb2 Tb1 82.31(10) . .
O13 Tb2 Tb1 37.51(9) . .
C41 Tb2 Tb1 58.98(12) . .
Tb2 Tb2 Tb1 71.485(9) 2_656 .
O8 Tb3 O10 86.81(14) . .
O8 Tb3 O18 150.98(13) . .
O10 Tb3 O18 119.48(13) . .
O8 Tb3 O6 82.96(14) . .
O10 Tb3 O6 146.61(15) . .
O18 Tb3 O6 80.49(13) . .
O8 Tb3 O1 78.79(14) . .
O10 Tb3 O1 136.28(14) . .
O18 Tb3 O1 73.56(12) . .
O6 Tb3 O1 72.37(14) . .
O8 Tb3 O18 105.78(13) . 2_666
O10 Tb3 O18 69.36(13) . 2_666
O18 Tb3 O18 75.67(13) . 2_666
O6 Tb3 O18 144.03(13) . 2_666
O1 Tb3 O18 75.26(13) . 2_666
O8 Tb3 O15 80.36(14) . .
O10 Tb3 O15 71.69(15) . .
O18 Tb3 O15 117.69(13) . .
O6 Tb3 O15 75.29(15) . .
O1 Tb3 O15 143.23(14) . .
O18 Tb3 O15 140.04(13) 2_666 .
O8 Tb3 O16 133.60(14) . .
O10 Tb3 O16 78.74(13) . .
O18 Tb3 O16 68.56(12) . .
O6 Tb3 O16 85.58(13) . .
O1 Tb3 O16 138.72(12) . .
O18 Tb3 O16 109.61(12) 2_666 .
O15 Tb3 O16 53.24(12) . .
O8 Tb3 C43 106.44(16) . .
O10 Tb3 C43 72.72(16) . .
O18 Tb3 C43 93.92(14) . .
O6 Tb3 C43 79.88(16) . .
O1 Tb3 C43 150.97(15) . .
O18 Tb3 C43 127.85(15) 2_666 .
O15 Tb3 C43 26.10(14) . .
O16 Tb3 C43 27.16(14) . .
O8 Tb3 Tb3 136.27(11) . 2_666
O10 Tb3 Tb3 94.81(10) . 2_666
O18 Tb3 Tb3 38.21(9) . 2_666
O6 Tb3 Tb3 114.39(10) . 2_666
O1 Tb3 Tb3 70.12(9) . 2_666
O18 Tb3 Tb3 37.46(8) 2_666 2_666
O15 Tb3 Tb3 141.36(9) . 2_666
O16 Tb3 Tb3 89.13(8) . 2_666
C43 Tb3 Tb3 115.76(12) . 2_666
O8 Tb3 Tb1 148.86(11) . 1_565
O10 Tb3 Tb1 111.57(10) . 1_565
O18 Tb3 Tb1 35.73(9) . 1_565
O6 Tb3 Tb1 67.81(10) . 1_565
O1 Tb3 Tb1 101.22(9) . 1_565
O18 Tb3 Tb1 104.24(8) 2_666 1_565
O15 Tb3 Tb1 82.00(9) . 1_565
O16 Tb3 Tb1 37.50(8) . 1_565
C43 Tb3 Tb1 59.36(11) . 1_565
Tb3 Tb3 Tb1 69.355(9) 2_666 1_565
C1 N1 Cu2 166.8(6) . 2_556
C2 N2 Cu3 167.4(6) . 1_565
C4 N4 Cu5 176.4(9) . .
C5 N5 C9 116.5(5) . .
C5 N5 Cu1 128.9(4) . 1_554
C9 N5 Cu1 114.5(4) . 1_554
C11 N6 C15 117.6(5) . .
C11 N6 Cu1 124.6(4) . .
C15 N6 Cu1 117.8(4) . .
C17 N7 C21 116.7(5) . .
C17 N7 Cu2 123.4(5) . .
C21 N7 Cu2 119.9(4) . .
C23 N8 C27 116.5(5) . .
C23 N8 Cu3 122.3(4) . .
C27 N8 Cu3 120.8(4) . .
C29 N9 C33 116.2(6) . .
C29 N9 Cu4 124.4(5) . .
C33 N9 Cu4 119.1(5) . .
C35 N10 C39 117.4(6) . .
C35 N10 Cu4 116.3(4) . 2_667
C39 N10 Cu4 126.0(5) . 2_667
C10 O1 Tb3 118.2(3) . .
C10 O2 Tb1 138.3(4) . 2_656
C16 O3 Tb2 132.3(4) . .
C16 O4 Tb1 129.2(4) . .
C22 O5 Tb1 128.2(4) . 1_565
C22 O6 Tb3 132.8(4) . .
C28 O7 Tb2 157.5(4) . .
C28 O8 Tb3 157.7(4) . .
C34 O9 Tb2 153.4(4) . .
C34 O10 Tb3 159.5(4) . .
C40 O11 Tb2 124.2(4) . .
C40 O12 Tb1 132.7(4) . 2_656
C41 O13 Tb1 130.6(3) . .
C41 O13 Tb2 93.2(3) . .
Tb1 O13 Tb2 104.05(14) . .
C41 O14 Tb2 95.3(4) . .
C43 O15 Tb3 94.2(3) . .
C43 O16 Tb1 132.2(4) . 1_565
C43 O16 Tb3 92.7(3) . .
Tb1 O16 Tb3 104.38(13) 1_565 .
Tb2 O17 Tb1 107.56(14) . .
Tb2 O17 Tb2 102.52(12) . 2_656
Tb1 O17 Tb2 133.41(15) . 2_656
Tb2 O17 H17A 96.8 . .
Tb1 O17 H17A 100.1 . .
Tb2 O17 H17A 110.9 2_656 .
Tb1 O18 Tb3 108.27(14) 1_565 .
Tb1 O18 Tb3 130.48(14) 1_565 2_666
Tb3 O18 Tb3 104.33(13) . 2_666
Tb1 O18 H18A 100.6 1_565 .
Tb3 O18 H18A 106.2 . .
Tb3 O18 H18A 104.9 2_666 .
H19A O19W H19B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.163(8) .
C1 Cu1 1.941(6) .
C2 N2 1.144(8) .
C2 Cu2 1.878(7) .
C3 N3 1.185(12) 2
C3 C3 1.185(12) 2
C3 Cu3 1.884(6) .
C4 N4 1.051(12) .
C4 Cu4 2.151(8) .
C5 N5 1.331(8) .
C5 C6 1.380(8) .
C5 H5 0.9300 .
C6 C7 1.394(8) .
C6 H6 0.9300 .
C7 C8 1.367(8) .
C7 C10 1.509(7) .
C8 C9 1.375(8) .
C8 H8 0.9300 .
C9 N5 1.347(8) .
C9 H9 0.9300 .
C10 O1 1.244(6) .
C10 O2 1.250(7) .
C11 N6 1.331(8) .
C11 C12 1.378(8) .
C11 H11 0.9300 .
C12 C13 1.372(8) .
C12 H12 0.9300 .
C13 C14 1.363(8) .
C13 C16 1.506(7) .
C14 C15 1.388(8) .
C14 H14 0.9300 .
C15 N6 1.334(8) .
C15 H15 0.9300 .
C16 O3 1.246(7) .
C16 O4 1.257(7) .
C17 N7 1.329(8) .
C17 C18 1.383(8) .
C17 H17 0.9300 .
C18 C19 1.361(9) .
C18 H18 0.9300 .
C19 C20 1.366(8) .
C19 C22 1.509(7) .
C20 C21 1.383(8) .
C20 H20 0.9300 .
C21 N7 1.342(9) .
C21 H21 0.9300 .
C22 O6 1.244(7) .
C22 O5 1.256(7) .
C23 N8 1.329(9) .
C23 C24 1.380(8) .
C23 H23 0.9300 .
C24 C25 1.382(8) .
C24 H24 0.9300 .
C25 C26 1.375(8) .
C25 C28 1.508(7) .
C26 C27 1.378(8) .
C26 H26 0.9300 .
C27 N8 1.330(8) .
C27 H27 0.9300 .
C28 O7 1.237(7) .
C28 O8 1.256(7) .
C29 N9 1.322(9) .
C29 C30 1.375(9) .
C29 H29 0.9300 .
C30 C31 1.367(8) .
C30 H30 0.9300 .
C31 C32 1.379(8) .
C31 C34 1.519(7) .
C32 C33 1.379(9) .
C32 H32 0.9300 .
C33 N9 1.339(9) .
C33 H33 0.9300 .
C34 O9 1.229(6) .
C34 O10 1.242(6) .
C35 N10 1.314(8) .
C35 C36 1.372(8) .
C35 H35 0.9300 .
C36 C37 1.380(8) .
C36 H36 0.9300 .
C37 C38 1.363(8) .
C37 C40 1.517(7) .
C38 C39 1.391(9) .
C38 H38 0.9300 .
C39 N10 1.337(9) .
C39 H39 0.9300 .
C40 O12 1.244(6) .
C40 O11 1.254(6) .
C41 O14 1.239(7) .
C41 O13 1.298(7) .
C41 C42 1.490(8) .
C41 Tb2 2.842(6) .
C42 H42A 0.9600 .
C42 H42B 0.9600 .
C42 H42C 0.9600 .
C43 O15 1.243(7) .
C43 O16 1.287(6) .
C43 C44 1.500(8) .
C43 Tb3 2.818(6) .
C44 H44A 0.9600 .
C44 H44B 0.9600 .
C44 H44C 0.9600 .
Cu1 N5 1.990(5) 1_556
Cu1 N6 2.008(5) .
Cu2 N1 1.891(6) 2_556
Cu2 N7 2.145(5) .
Cu2 Cu4 2.8874(15) 2_566
Cu3 N2 1.904(6) 1_545
Cu3 N8 2.098(5) .
Cu4 N9 1.946(5) .
Cu4 N10 1.957(5) 2_667
Cu4 Cu2 2.8874(15) 2_566
Cu5 N4 1.981(10) 2_677
Cu5 N4 1.981(10) .
Tb1 O5 2.361(4) 1_545
Tb1 O18 2.360(4) 1_545
Tb1 O4 2.378(4) .
Tb1 O17 2.390(3) .
Tb1 O2 2.406(4) 2_656
Tb1 O13 2.406(4) .
Tb1 O16 2.413(3) 1_545
Tb1 O12 2.441(4) 2_656
Tb1 Tb2 3.8330(5) .
Tb1 Tb3 3.8388(5) 1_545
Tb2 O9 2.298(4) .
Tb2 O7 2.308(4) .
Tb2 O17 2.361(4) .
Tb2 O11 2.388(4) .
Tb2 O17 2.420(3) 2_656
Tb2 O3 2.420(4) .
Tb2 O14 2.446(4) .
Tb2 O13 2.456(4) .
Tb2 Tb2 3.7287(6) 2_656
Tb3 O8 2.300(4) .
Tb3 O10 2.328(4) .
Tb3 O18 2.376(3) .
Tb3 O6 2.392(4) .
Tb3 O1 2.400(4) .
Tb3 O18 2.417(4) 2_666
Tb3 O15 2.440(4) .
Tb3 O16 2.446(4) .
Tb3 Tb3 3.7855(6) 2_666
Tb3 Tb1 3.8388(5) 1_565
N1 Cu2 1.891(6) 2_556
N2 Cu3 1.904(6) 1_565
N5 Cu1 1.990(5) 1_554
N10 Cu4 1.957(5) 2_667
O2 Tb1 2.406(4) 2_656
O5 Tb1 2.361(4) 1_565
O12 Tb1 2.441(4) 2_656
O16 Tb1 2.413(3) 1_565
O17 Tb2 2.420(3) 2_656
O17 H17A 0.8203 .
O18 Tb1 2.360(4) 1_565
O18 Tb3 2.417(4) 2_666
O18 H18A 0.8172 .
O19W H19A 0.8500 .
O19W H19B 0.8500 .
