#------------------------------------------------------------------------------
#$Date: 2021-05-22 10:19:31 +0300 (Sat, 22 May 2021) $
#$Revision: 265456 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/28/1562820.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_1562820
loop_
_publ_author_name
'Xia, Zheng-Qiang'
'Wei, Qing'
'Chen, San-Ping'
'Feng, Xin-Ming'
'Xie, Gang'
'Qiao, Cheng-Fang'
'Zhang, Guo-Chun'
'Gao, Sheng-Li'
_publ_section_title
;
 Copper(II)--lanthanide(III) coordination polymers constructed from
 pyridine-2,5-dicarboxylic acid: Preparation, crystal structure and
 photoluminescence
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              489
_journal_page_last               498
_journal_paper_doi               10.1016/j.jssc.2012.08.028
_journal_volume                  197
_journal_year                    2013
_chemical_formula_moiety         'C42 H42 Cu3 N6 O36 Tb2, 4(H2 O)'
_chemical_formula_sum            'C42 H50 Cu3 N6 O40 Tb2'
_chemical_formula_weight         1787.34
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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                72.6190(10)
_cell_angle_beta                 76.2160(10)
_cell_angle_gamma                80.2090(10)
_cell_formula_units_Z            1
_cell_length_a                   7.3865(4)
_cell_length_b                   13.5657(8)
_cell_length_c                   15.1709(9)
_cell_measurement_reflns_used    4468
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.40
_cell_measurement_theta_min      2.41
_cell_volume                     1400.94(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_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  0.0163
_diffrn_reflns_av_sigmaI/netI    0.0293
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7053
_diffrn_reflns_theta_full        25.10
_diffrn_reflns_theta_max         25.10
_diffrn_reflns_theta_min         1.83
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.731
_exptl_absorpt_correction_T_max  0.5532
_exptl_absorpt_correction_T_min  0.3909
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            BLUE
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_meas      2.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             881
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.697
_refine_diff_density_min         -0.710
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     421
_refine_ls_number_reflns         4881
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0234
_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)+(0.0389P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0605
_refine_ls_wR_factor_ref         0.0621
_reflns_number_gt                4384
_reflns_number_total             4881
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2013-197-489.cif
_cod_data_source_block           xb2969m
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 8369 2020-08-20 11:38:08Z andrius 
;
_cod_original_sg_symbol_Hall     '-P 1  '
_cod_original_sg_symbol_H-M      'P-1   '
_cod_database_code               1562820
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.46408(2) 1.054695(12) 0.190846(11) 0.02038(7) Uani 1 1 d . . .
Cu1 Cu 1.44755(5) 0.61031(3) 0.15361(3) 0.02202(10) Uani 1 1 d . . .
Cu2 Cu 0.5000 0.5000 0.5000 0.02484(14) Uani 1 2 d S . .
C1 C 1.2802(5) 0.5147(3) 0.3341(2) 0.0244(7) Uani 1 1 d . . .
C2 C 1.1704(4) 0.6206(3) 0.3108(2) 0.0225(7) Uani 1 1 d . . .
C3 C 1.0152(4) 0.6551(3) 0.3702(2) 0.0253(8) Uani 1 1 d . . .
H3 H 0.9749 0.6144 0.4310 0.030 Uiso 1 1 calc R . .
C4 C 0.9219(5) 0.7516(3) 0.3364(2) 0.0279(8) Uani 1 1 d . . .
H4 H 0.8137 0.7750 0.3737 0.033 Uiso 1 1 calc R . .
C5 C 0.9889(4) 0.8136(3) 0.2474(2) 0.0221(7) Uani 1 1 d . . .
C6 C 1.1470(4) 0.7743(3) 0.1939(2) 0.0252(8) Uani 1 1 d . . .
H6 H 1.1948 0.8154 0.1344 0.030 Uiso 1 1 calc R . .
C7 C 0.8941(5) 0.9184(3) 0.2018(3) 0.0265(8) Uani 1 1 d . . .
C8 C 0.4406(4) 1.3038(2) 0.0380(2) 0.0199(7) Uani 1 1 d . . .
C9 C 0.3368(4) 1.4109(2) 0.0186(2) 0.0195(7) Uani 1 1 d . . .
C10 C 0.2184(4) 1.4506(2) 0.0887(2) 0.0218(7) Uani 1 1 d . . .
H10 H 0.1999 1.4120 0.1515 0.026 Uiso 1 1 calc R . .
C11 C 0.1284(4) 1.5503(3) 0.0614(2) 0.0217(7) Uani 1 1 d . . .
H11 H 0.0490 1.5794 0.1068 0.026 Uiso 1 1 calc R . .
C12 C 0.1554(4) 1.6067(2) -0.0321(2) 0.0192(7) Uani 1 1 d . . .
C13 C 0.2784(4) 1.5615(2) -0.0977(2) 0.0205(7) Uani 1 1 d . . .
H13 H 0.2991 1.5986 -0.1610 0.025 Uiso 1 1 calc R . .
C14 C 0.0496(4) 1.7117(3) -0.0655(2) 0.0248(8) Uani 1 1 d . . .
C15 C 0.3480(5) 0.7241(3) 0.4481(2) 0.0241(7) Uani 1 1 d . . .
H15 H 0.4372 0.7333 0.3923 0.029 Uiso 1 1 calc R . .
C16 C 0.2179(5) 0.8084(3) 0.4641(2) 0.0283(8) Uani 1 1 d . . .
C17 C 0.0891(5) 0.7941(3) 0.5485(3) 0.0372(9) Uani 1 1 d . . .
H17 H -0.0004 0.8483 0.5601 0.045 Uiso 1 1 calc R . .
C18 C 0.0936(6) 0.6988(3) 0.6157(3) 0.0362(9) Uani 1 1 d . . .
H18 H 0.0130 0.6890 0.6742 0.043 Uiso 1 1 calc R . .
C19 C 0.2216(5) 0.6192(3) 0.5928(2) 0.0250(7) Uani 1 1 d . . .
C20 C 0.2324(5) 0.5100(3) 0.6573(2) 0.0261(8) Uani 1 1 d . . .
C21 C 0.2096(5) 0.9090(3) 0.3891(3) 0.0319(9) Uani 1 1 d . . .
N1 N 0.3465(4) 0.6320(2) 0.51049(19) 0.0225(6) Uani 1 1 d . . .
N2 N 1.2340(4) 0.6799(2) 0.22397(19) 0.0233(6) Uani 1 1 d . . .
N3 N 0.3681(4) 1.4658(2) -0.07240(19) 0.0191(6) Uani 1 1 d . . .
O1 O 0.0874(4) 1.7567(2) -0.15120(18) 0.0373(6) Uani 1 1 d . . .
O2 O -0.0715(3) 1.74508(19) -0.00427(17) 0.0315(6) Uani 1 1 d . . .
O3 O 0.5565(3) 1.28261(17) -0.03333(16) 0.0259(5) Uani 1 1 d . . .
O4 O 0.4104(3) 1.24366(18) 0.11722(16) 0.0270(5) Uani 1 1 d . . .
O5 O 0.9828(3) 0.9695(2) 0.1256(2) 0.0406(7) Uani 1 1 d . . .
O6 O 0.7317(3) 0.9448(2) 0.24202(18) 0.0335(6) Uani 1 1 d . . .
O7 O 1.4081(3) 0.49430(18) 0.26569(16) 0.0292(6) Uani 1 1 d . . .
O8 O 1.2478(4) 0.4556(2) 0.41367(17) 0.0383(7) Uani 1 1 d . . .
O9 O 0.3484(4) 0.9247(2) 0.32266(19) 0.0436(7) Uani 1 1 d . . .
O10 O 0.0599(4) 0.9678(2) 0.3951(2) 0.0553(9) Uani 1 1 d . . .
O11 O 0.3528(3) 0.44314(18) 0.62360(16) 0.0289(6) Uani 1 1 d . . .
O12 O 0.1292(4) 0.4899(2) 0.73501(17) 0.0365(6) Uani 1 1 d . . .
O13 O 1.6794(3) 0.69937(19) 0.17288(18) 0.0344(6) Uani 1 1 d D . .
H13B H 1.7200 0.6510 0.2157 0.052 Uiso 1 1 d RD . .
H13A H 1.7614 0.7024 0.1215 0.052 Uiso 1 1 d RD . .
O14 O 0.7078(3) 1.09091(19) 0.05871(17) 0.0343(6) Uani 1 1 d D . .
H14A H 0.8131 1.0616 0.0736 0.051 Uiso 1 1 d RD . .
H14B H 0.7136 1.1531 0.0232 0.051 Uiso 1 1 d RD . .
O15 O 0.2917(3) 1.08049(18) 0.06330(16) 0.0273(5) Uani 1 1 d D . .
H15B H 0.2126 1.0358 0.0847 0.041 Uiso 1 1 d RD . .
H15A H 0.2228 1.1380 0.0517 0.041 Uiso 1 1 d RD . .
O16 O 0.5039(3) 0.90413(19) 0.12997(17) 0.0331(6) Uani 1 1 d . . .
H16A H 0.5635 0.9071 0.0609 0.050 Uiso 1 1 d R . .
H16B H 0.5593 0.8438 0.1518 0.050 Uiso 1 1 d R . .
O17 O 0.5878(4) 1.1429(2) 0.2727(2) 0.0460(7) Uani 1 1 d D . .
H17A H 0.5140 1.1760 0.3120 0.069 Uiso 1 1 d RD . .
H17B H 0.6932 1.1658 0.2413 0.069 Uiso 1 1 d RD . .
O18 O 0.1631(3) 1.1226(2) 0.25272(18) 0.0413(7) Uani 1 1 d D . .
H18A H 0.0908 1.1630 0.2209 0.062 Uiso 1 1 d RD . .
H18B H 0.1054 1.0751 0.2943 0.062 Uiso 1 1 d RD . .
O19 O 0.6634(6) 0.9330(3) 0.4585(3) 0.0900(14) Uani 1 1 d D . .
H19A H 0.6382 0.9549 0.5078 0.135 Uiso 1 1 d RD . .
H19B H 0.7749 0.9477 0.4289 0.135 Uiso 1 1 d RD . .
O20 O 0.5960(5) 0.7529(3) 0.6061(2) 0.0721(11) Uani 1 1 d D . .
H20A H 0.6452 0.6921 0.6065 0.108 Uiso 1 1 d RD . .
H20B H 0.6522 0.7972 0.5610 0.108 Uiso 1 1 d RD . .
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'
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'
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
O9 Tb1 O14 143.83(9) . .
O9 Tb1 O18 74.17(9) . .
O14 Tb1 O18 141.22(9) . .
O9 Tb1 O17 96.37(11) . .
O14 Tb1 O17 92.60(10) . .
O18 Tb1 O17 88.45(10) . .
O9 Tb1 O6 73.39(9) . .
O14 Tb1 O6 75.87(9) . .
O18 Tb1 O6 140.39(9) . .
O17 Tb1 O6 73.27(9) . .
O9 Tb1 O16 76.65(9) . .
O14 Tb1 O16 76.52(9) . .
O18 Tb1 O16 120.08(10) . .
O17 Tb1 O16 146.18(9) . .
O6 Tb1 O16 73.03(9) . .
O9 Tb1 O15 110.88(10) . .
O14 Tb1 O15 79.60(8) . .
O18 Tb1 O15 76.93(9) . .
O17 Tb1 O15 143.64(9) . .
O6 Tb1 O15 136.49(8) . .
O16 Tb1 O15 66.58(8) . .
O9 Tb1 O4 141.43(8) . .
O14 Tb1 O4 74.53(8) . .
O18 Tb1 O4 69.03(8) . .
O17 Tb1 O4 71.86(9) . .
O6 Tb1 O4 132.48(9) . .
O16 Tb1 O4 132.59(8) . .
O15 Tb1 O4 71.83(8) . .
O7 Cu1 N2 83.51(11) . .
O7 Cu1 O3 167.74(11) . 2_775
N2 Cu1 O3 94.43(10) . 2_775
O7 Cu1 N3 97.29(10) . 2_775
N2 Cu1 N3 170.23(12) . 2_775
O3 Cu1 N3 82.71(10) 2_775 2_775
O7 Cu1 O13 106.02(10) . .
N2 Cu1 O13 96.24(10) . .
O3 Cu1 O13 86.20(10) 2_775 .
N3 Cu1 O13 92.91(10) 2_775 .
O11 Cu2 O11 180.00(14) 2_666 .
O11 Cu2 N1 95.79(10) 2_666 .
O11 Cu2 N1 84.21(10) . .
O11 Cu2 N1 84.21(10) 2_666 2_666
O11 Cu2 N1 95.79(10) . 2_666
N1 Cu2 N1 180.000(1) . 2_666
O8 C1 O7 124.4(3) . .
O8 C1 C2 120.5(3) . .
O7 C1 C2 115.0(3) . .
N2 C2 C3 121.5(3) . .
N2 C2 C1 113.5(3) . .
C3 C2 C1 124.9(3) . .
C4 C3 C2 118.2(3) . .
C4 C3 H3 120.9 . .
C2 C3 H3 120.9 . .
C3 C4 C5 120.3(3) . .
C3 C4 H4 119.8 . .
C5 C4 H4 119.8 . .
C6 C5 C4 117.7(3) . .
C6 C5 C7 117.3(3) . .
C4 C5 C7 124.9(3) . .
N2 C6 C5 122.7(3) . .
N2 C6 H6 118.7 . .
C5 C6 H6 118.7 . .
O5 C7 O6 125.7(3) . .
O5 C7 C5 116.8(3) . .
O6 C7 C5 117.4(3) . .
O4 C8 O3 124.9(3) . .
O4 C8 C9 120.2(3) . .
O3 C8 C9 114.9(3) . .
N3 C9 C10 122.3(3) . .
N3 C9 C8 114.7(3) . .
C10 C9 C8 123.0(3) . .
C9 C10 C11 117.4(3) . .
C9 C10 H10 121.3 . .
C11 C10 H10 121.3 . .
C12 C11 C10 120.9(3) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C11 C12 C13 117.9(3) . .
C11 C12 C14 122.5(3) . .
C13 C12 C14 119.5(3) . .
N3 C13 C12 121.9(3) . .
N3 C13 H13 119.0 . .
C12 C13 H13 119.0 . .
O1 C14 O2 125.9(3) . .
O1 C14 C12 117.2(3) . .
O2 C14 C12 116.8(3) . .
N1 C15 C16 121.5(3) . .
N1 C15 H15 119.2 . .
C16 C15 H15 119.2 . .
C17 C16 C15 118.5(3) . .
C17 C16 C21 120.6(3) . .
C15 C16 C21 120.8(3) . .
C16 C17 C18 119.9(3) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C19 C18 C17 117.8(3) . .
C19 C18 H18 121.1 . .
C17 C18 H18 121.1 . .
N1 C19 C18 122.7(3) . .
N1 C19 C20 114.3(3) . .
C18 C19 C20 123.0(3) . .
O12 C20 O11 124.4(3) . .
O12 C20 C19 120.1(3) . .
O11 C20 C19 115.5(3) . .
O10 C21 O9 125.3(4) . .
O10 C21 C16 117.1(3) . .
O9 C21 C16 117.4(3) . .
C15 N1 C19 119.5(3) . .
C15 N1 Cu2 129.0(2) . .
C19 N1 Cu2 111.4(2) . .
C6 N2 C2 119.5(3) . .
C6 N2 Cu1 127.4(2) . .
C2 N2 Cu1 113.1(2) . .
C13 N3 C9 119.5(3) . .
C13 N3 Cu1 128.1(2) . 2_775
C9 N3 Cu1 112.4(2) . 2_775
C8 O3 Cu1 115.0(2) . 2_775
C8 O4 Tb1 137.7(2) . .
C7 O6 Tb1 135.0(2) . .
C1 O7 Cu1 114.6(2) . .
C21 O9 Tb1 140.6(2) . .
C20 O11 Cu2 114.5(2) . .
Cu1 O13 H13B 96.9 . .
Cu1 O13 H13A 102.5 . .
H13B O13 H13A 107.5 . .
Tb1 O14 H14A 110.1 . .
Tb1 O14 H14B 119.8 . .
H14A O14 H14B 113.3 . .
Tb1 O15 H15B 105.3 . .
Tb1 O15 H15A 114.8 . .
H15B O15 H15A 103.1 . .
Tb1 O16 H16A 122.0 . .
Tb1 O16 H16B 127.2 . .
H16A O16 H16B 94.3 . .
Tb1 O17 H17A 121.4 . .
Tb1 O17 H17B 112.0 . .
H17A O17 H17B 119.5 . .
Tb1 O18 H18A 124.8 . .
Tb1 O18 H18B 110.2 . .
H18A O18 H18B 110.6 . .
H19A O19 H19B 107.6 . .
H20A O20 H20B 111.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O9 2.331(3) .
Tb1 O14 2.344(2) .
Tb1 O18 2.345(2) .
Tb1 O17 2.369(3) .
Tb1 O6 2.402(2) .
Tb1 O16 2.430(2) .
Tb1 O15 2.471(2) .
Tb1 O4 2.476(2) .
Cu1 O7 1.943(2) .
Cu1 N2 1.953(3) .
Cu1 O3 1.967(2) 2_775
Cu1 N3 1.980(2) 2_775
Cu1 O13 2.373(3) .
Cu2 O11 1.935(2) 2_666
Cu2 O11 1.935(2) .
Cu2 N1 1.977(3) .
Cu2 N1 1.977(3) 2_666
C1 O8 1.228(4) .
C1 O7 1.289(4) .
C1 C2 1.510(5) .
C2 N2 1.344(4) .
C2 C3 1.386(4) .
C3 C4 1.383(5) .
C3 H3 0.9300 .
C4 C5 1.385(5) .
C4 H4 0.9300 .
C5 C6 1.379(4) .
C5 C7 1.515(5) .
C6 N2 1.330(4) .
C6 H6 0.9300 .
C7 O5 1.250(4) .
C7 O6 1.255(4) .
C8 O4 1.228(4) .
C8 O3 1.284(4) .
C8 C9 1.503(4) .
C9 N3 1.344(4) .
C9 C10 1.388(4) .
C10 C11 1.390(5) .
C10 H10 0.9300 .
C11 C12 1.381(5) .
C11 H11 0.9300 .
C12 C13 1.392(4) .
C12 C14 1.509(4) .
C13 N3 1.342(4) .
C13 H13 0.9300 .
C14 O1 1.245(4) .
C14 O2 1.260(4) .
C15 N1 1.324(4) .
C15 C16 1.403(5) .
C15 H15 0.9300 .
C16 C17 1.385(5) .
C16 C21 1.497(5) .
C17 C18 1.388(5) .
C17 H17 0.9300 .
C18 C19 1.379(5) .
C18 H18 0.9300 .
C19 N1 1.348(4) .
C19 C20 1.512(5) .
C20 O12 1.223(4) .
C20 O11 1.289(4) .
C21 O10 1.249(4) .
C21 O9 1.251(4) .
N3 Cu1 1.980(2) 2_775
O3 Cu1 1.967(2) 2_775
O13 H13B 0.8446 .
O13 H13A 0.8602 .
O14 H14A 0.8597 .
O14 H14B 0.8567 .
O15 H15B 0.8534 .
O15 H15A 0.8508 .
O16 H16A 1.0272 .
O16 H16B 0.8575 .
O17 H17A 0.8805 .
O17 H17B 0.8639 .
O18 H18A 0.8267 .
O18 H18B 0.8468 .
O19 H19A 0.8554 .
O19 H19B 0.8639 .
O20 H20A 0.8422 .
O20 H20B 0.8403 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O20 H20A O8 0.84 2.11 2.942(4) 170.4 2_766
O19 H19B O10 0.86 2.09 2.930(5) 164.1 1_655
O19 H19A O19 0.86 2.51 3.024(7) 119.4 2_676
O17 H17B O1 0.86 2.07 2.918(4) 168.8 2_685
O17 H17A O20 0.88 1.76 2.633(4) 169.7 2_676
O13 H13B O11 0.84 2.37 3.093(3) 144.1 2_766
O16 H16A O15 1.03 1.91 2.924(3) 170.7 2_675
O18 H18A O1 0.83 1.88 2.701(4) 174.1 2_585
O15 H15A O2 0.85 1.84 2.677(3) 168.0 2_585
O20 H20B O19 0.84 2.02 2.801(5) 153.4 .
O18 H18B O10 0.85 1.78 2.590(4) 159.9 .
O14 H14B O3 0.86 2.01 2.747(3) 143.3 .
O16 H16B O13 0.86 1.97 2.814(3) 165.8 1_455
O15 H15B O5 0.85 1.94 2.767(3) 163.6 1_455
O14 H14A O5 0.86 1.76 2.591(3) 161.4 .
O13 H13A O2 0.86 1.99 2.833(4) 166.4 1_745
O13 H13B O12 0.84 2.07 2.847(4) 153.4 2_766
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O8 C1 C2 N2 173.9(3) . . . .
O7 C1 C2 N2 -4.9(4) . . . .
O8 C1 C2 C3 -7.9(5) . . . .
O7 C1 C2 C3 173.3(3) . . . .
N2 C2 C3 C4 2.3(5) . . . .
C1 C2 C3 C4 -175.8(3) . . . .
C2 C3 C4 C5 -3.3(5) . . . .
C3 C4 C5 C6 1.7(5) . . . .
C3 C4 C5 C7 177.3(3) . . . .
C4 C5 C6 N2 1.0(5) . . . .
C7 C5 C6 N2 -175.0(3) . . . .
C6 C5 C7 O5 -12.0(5) . . . .
C4 C5 C7 O5 172.3(3) . . . .
C6 C5 C7 O6 165.9(3) . . . .
C4 C5 C7 O6 -9.7(5) . . . .
O4 C8 C9 N3 -173.8(3) . . . .
O3 C8 C9 N3 5.5(4) . . . .
O4 C8 C9 C10 6.4(5) . . . .
O3 C8 C9 C10 -174.2(3) . . . .
N3 C9 C10 C11 1.1(5) . . . .
C8 C9 C10 C11 -179.2(3) . . . .
C9 C10 C11 C12 0.6(5) . . . .
C10 C11 C12 C13 -1.4(5) . . . .
C10 C11 C12 C14 175.3(3) . . . .
C11 C12 C13 N3 0.6(5) . . . .
C14 C12 C13 N3 -176.2(3) . . . .
C11 C12 C14 O1 178.7(3) . . . .
C13 C12 C14 O1 -4.7(5) . . . .
C11 C12 C14 O2 -2.5(5) . . . .
C13 C12 C14 O2 174.1(3) . . . .
N1 C15 C16 C17 1.6(5) . . . .
N1 C15 C16 C21 -174.1(3) . . . .
C15 C16 C17 C18 1.5(6) . . . .
C21 C16 C17 C18 177.2(4) . . . .
C16 C17 C18 C19 -3.8(6) . . . .
C17 C18 C19 N1 3.3(6) . . . .
C17 C18 C19 C20 -176.0(4) . . . .
N1 C19 C20 O12 178.0(3) . . . .
C18 C19 C20 O12 -2.6(5) . . . .
N1 C19 C20 O11 -2.9(4) . . . .
C18 C19 C20 O11 176.4(3) . . . .
C17 C16 C21 O10 -17.4(6) . . . .
C15 C16 C21 O10 158.2(4) . . . .
C17 C16 C21 O9 166.8(4) . . . .
C15 C16 C21 O9 -17.6(6) . . . .
C16 C15 N1 C19 -2.2(5) . . . .
C16 C15 N1 Cu2 174.6(3) . . . .
C18 C19 N1 C15 -0.2(5) . . . .
C20 C19 N1 C15 179.1(3) . . . .
C18 C19 N1 Cu2 -177.6(3) . . . .
C20 C19 N1 Cu2 1.7(4) . . . .
O11 Cu2 N1 C15 2.6(3) 2_666 . . .
O11 Cu2 N1 C15 -177.4(3) . . . .
N1 Cu2 N1 C15 -119(100) 2_666 . . .
O11 Cu2 N1 C19 179.7(2) 2_666 . . .
O11 Cu2 N1 C19 -0.3(2) . . . .
N1 Cu2 N1 C19 59(100) 2_666 . . .
C5 C6 N2 C2 -2.0(5) . . . .
C5 C6 N2 Cu1 175.5(2) . . . .
C3 C2 N2 C6 0.2(5) . . . .
C1 C2 N2 C6 178.6(3) . . . .
C3 C2 N2 Cu1 -177.6(3) . . . .
C1 C2 N2 Cu1 0.8(4) . . . .
O7 Cu1 N2 C6 -175.5(3) . . . .
O3 Cu1 N2 C6 -7.7(3) 2_775 . . .
N3 Cu1 N2 C6 -80.3(8) 2_775 . . .
O13 Cu1 N2 C6 79.0(3) . . . .
O7 Cu1 N2 C2 2.0(2) . . . .
O3 Cu1 N2 C2 169.9(2) 2_775 . . .
N3 Cu1 N2 C2 97.3(7) 2_775 . . .
O13 Cu1 N2 C2 -103.5(2) . . . .
C12 C13 N3 C9 1.1(5) . . . .
C12 C13 N3 Cu1 -178.1(2) . . . 2_775
C10 C9 N3 C13 -1.9(5) . . . .
C8 C9 N3 C13 178.3(3) . . . .
C10 C9 N3 Cu1 177.4(2) . . . 2_775
C8 C9 N3 Cu1 -2.4(3) . . . 2_775
O4 C8 O3 Cu1 173.5(3) . . . 2_775
C9 C8 O3 Cu1 -5.8(3) . . . 2_775
O3 C8 O4 Tb1 -16.9(5) . . . .
C9 C8 O4 Tb1 162.4(2) . . . .
O9 Tb1 O4 C8 -155.4(3) . . . .
O14 Tb1 O4 C8 29.5(3) . . . .
O18 Tb1 O4 C8 -137.0(3) . . . .
O17 Tb1 O4 C8 127.5(3) . . . .
O6 Tb1 O4 C8 82.8(3) . . . .
O16 Tb1 O4 C8 -24.9(4) . . . .
O15 Tb1 O4 C8 -54.4(3) . . . .
O5 C7 O6 Tb1 25.7(6) . . . .
C5 C7 O6 Tb1 -152.0(2) . . . .
O9 Tb1 O6 C7 149.4(3) . . . .
O14 Tb1 O6 C7 -11.3(3) . . . .
O18 Tb1 O6 C7 -174.4(3) . . . .
O17 Tb1 O6 C7 -108.5(3) . . . .
O16 Tb1 O6 C7 68.7(3) . . . .
O15 Tb1 O6 C7 46.3(4) . . . .
O4 Tb1 O6 C7 -64.2(4) . . . .
O8 C1 O7 Cu1 -172.1(3) . . . .
C2 C1 O7 Cu1 6.6(4) . . . .
N2 Cu1 O7 C1 -5.0(2) . . . .
O3 Cu1 O7 C1 -85.9(5) 2_775 . . .
N3 Cu1 O7 C1 -175.2(2) 2_775 . . .
O13 Cu1 O7 C1 89.7(2) . . . .
O10 C21 O9 Tb1 11.2(7) . . . .
C16 C21 O9 Tb1 -173.3(3) . . . .
O14 Tb1 O9 C21 -175.0(4) . . . .
O18 Tb1 O9 C21 -4.8(4) . . . .
O17 Tb1 O9 C21 81.7(4) . . . .
O6 Tb1 O9 C21 152.1(5) . . . .
O16 Tb1 O9 C21 -131.9(5) . . . .
O15 Tb1 O9 C21 -73.8(5) . . . .
O4 Tb1 O9 C21 13.0(5) . . . .
O12 C20 O11 Cu2 -178.4(3) . . . .
C19 C20 O11 Cu2 2.6(4) . . . .
O11 Cu2 O11 C20 -148(100) 2_666 . . .
N1 Cu2 O11 C20 -1.4(2) . . . .
N1 Cu2 O11 C20 178.6(2) 2_666 . . .
