#------------------------------------------------------------------------------
#$Date: 2016-03-26 03:46:20 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180195 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/91/7109126.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_7109126
loop_
_publ_author_name
'Xiao-Li Hu'
'Chun-Yi Sun'
'Chao Qin'
'Xin-Long Wang'
'Hai-Ning Wang'
'En-Long Zhou'
'Wen-E Li'
'Zhong-Min Su'
_publ_section_title
;
 Iodine-templated assembly of unprecedented 3d-4f metal-organic frameworks
 as photocatalysts for hydrogen generation
;
_journal_name_full               Chem.Commun.
_journal_page_first              3564
_journal_paper_doi               10.1039/c3cc39173f
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C42 H36 Cu5 I8 N6 O34 Tb2'
_chemical_formula_sum            'C42 H36 Cu5 I8 N6 O34 Tb2'
_chemical_formula_weight         2819.51
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 105.0040(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.3775(10)
_cell_length_b                   13.5563(12)
_cell_length_c                   22.4534(19)
_cell_measurement_reflns_used    18293
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      1.77
_cell_volume                     3639.1(5)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_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  0.0366
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            18293
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    6.830
_exptl_absorpt_correction_T_max  0.2910
_exptl_absorpt_correction_T_min  0.2697
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2602
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.776
_refine_diff_density_min         -1.019
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         6386
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0350P)²+18.4637P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0812
_refine_ls_wR_factor_ref         0.0878
_reflns_number_gt                5345
_reflns_number_total             6386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc39173f.txt
_cod_data_source_block           www4
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7109126
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_av_uniti/neti     0.0381
#END Tags that were not found in dictionaries
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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 0.25667(2) 0.490474(18) 0.486903(12) 0.01159(9) Uani 1 1 d . . .
Cu1 Cu 0.01277(6) 0.39807(5) 0.52781(3) 0.01615(16) Uani 1 1 d . . .
Cu2A Cu 0.6141(5) 0.3157(3) 0.2446(2) 0.0320(9) Uani 0.50 1 d PU . 1
Cu2B Cu 0.6219(4) 0.2855(3) 0.2571(2) 0.0289(9) Uani 0.50 1 d PU . 2
Cu3A Cu 0.5060(8) 0.0008(8) 0.5127(2) 0.015(3) Uani 0.40 1 d PU . 1
Cu3B Cu 0.481(3) -0.002(3) 0.4629(10) 0.016(4) Uani 0.10 1 d PU . 2
I1A I 0.0725(3) 0.5581(3) 0.1714(2) 0.0713(7) Uani 0.50 1 d P A 1
I2A I 0.3456(2) 0.59602(18) 0.17559(17) 0.0749(8) Uani 0.40 1 d P B 1
I3A I 0.58769(17) 0.56763(13) 0.17184(10) 0.0621(5) Uani 0.50 1 d P B 1
I4A I 0.8170(3) 0.5691(4) 0.1747(3) 0.0868(10) Uani 0.50 1 d P B 1
I1B I 0.1050(3) 0.5473(5) 0.1680(3) 0.0990(13) Uani 0.50 1 d P C 2
I2B I 0.33432(15) 0.54763(14) 0.17289(9) 0.0681(4) Uani 0.60 1 d P C 2
I3B I 0.57952(15) 0.51544(15) 0.17034(11) 0.0692(5) Uani 0.50 1 d P . 2
I4B I 0.8515(3) 0.5511(3) 0.1744(2) 0.0705(7) Uani 0.50 1 d P D 2
C1 C 0.3903(6) 0.2833(6) 0.2265(3) 0.0386(18) Uani 1 1 d . . .
C2 C 0.2808(7) 0.2895(8) 0.2280(4) 0.061(2) Uani 1 1 d U . .
H2A H 0.2242 0.2652 0.1955 0.074 Uiso 1 1 calc R . .
C3 C 0.2560(7) 0.3323(7) 0.2784(4) 0.055(2) Uani 1 1 d U . .
H3A H 0.1822 0.3361 0.2806 0.066 Uiso 1 1 calc R . .
C4 C 0.3395(5) 0.3692(5) 0.3250(3) 0.0301(16) Uani 1 1 d . . .
C5 C 0.4484(5) 0.3635(5) 0.3200(3) 0.0302(16) Uani 1 1 d . . .
H5A H 0.5059 0.3897 0.3512 0.036 Uiso 1 1 calc R . .
C6 C 0.4265(6) 0.2355(6) 0.1746(3) 0.0391(19) Uani 1 1 d . . .
C7 C 0.3100(5) 0.4136(5) 0.3800(3) 0.0224(14) Uani 1 1 d . . .
C8 C 0.1545(5) 0.8213(6) 0.2350(3) 0.0348(17) Uani 1 1 d . . .
C9 C 0.0502(7) 0.8159(7) 0.2425(4) 0.052(2) Uani 1 1 d U . .
H9A H -0.0094 0.8459 0.2145 0.063 Uiso 1 1 calc R . .
C10 C 0.0334(6) 0.7646(7) 0.2930(4) 0.053(2) Uani 1 1 d . . .
H10A H -0.0375 0.7608 0.2998 0.063 Uiso 1 1 calc R . .
C11 C 0.1228(5) 0.7197(5) 0.3326(3) 0.0259(14) Uani 1 1 d . . .
C12 C 0.2271(5) 0.7292(5) 0.3218(3) 0.0309(16) Uani 1 1 d . . .
H12A H 0.2884 0.7000 0.3490 0.037 Uiso 1 1 calc R . .
C13 C 0.1845(6) 0.8722(6) 0.1821(3) 0.0372(17) Uani 1 1 d U . .
C14 C 0.1113(5) 0.6607(4) 0.3872(3) 0.0214(13) Uani 1 1 d . . .
C15 C 0.2809(6) -0.0346(5) 0.4987(4) 0.0333(17) Uani 1 1 d . . .
C16 C 0.1731(6) -0.0215(5) 0.4986(5) 0.048(2) Uani 1 1 d . . .
H16A H 0.1261 -0.0755 0.4972 0.057 Uiso 1 1 calc R . .
C17 C 0.1332(6) 0.0735(5) 0.5006(4) 0.044(2) Uani 1 1 d . . .
H17A H 0.0597 0.0840 0.5022 0.053 Uiso 1 1 calc R . .
C18 C 0.2022(5) 0.1515(4) 0.5003(3) 0.0258(14) Uani 1 1 d . . .
C19 C 0.3120(6) 0.1339(4) 0.5001(4) 0.0356(18) Uani 1 1 d . . .
H19A H 0.3599 0.1868 0.5002 0.043 Uiso 1 1 calc R . .
C20 C 0.1651(5) 0.2571(4) 0.5012(3) 0.0217(13) Uani 1 1 d . . .
C21 C 0.3361(6) -0.1326(5) 0.4972(4) 0.0378(19) Uani 1 1 d . . .
N1 N 0.4732(4) 0.3209(4) 0.2709(3) 0.0308(13) Uani 1 1 d . . .
N2 N 0.2426(4) 0.7789(4) 0.2736(3) 0.0311(14) Uani 1 1 d . . .
N3 N 0.3502(5) 0.0421(4) 0.4998(3) 0.0406(17) Uani 1 1 d . . .
O1 O 0.5291(4) 0.2359(4) 0.1786(2) 0.0473(14) Uani 1 1 d U . .
O2 O 0.3548(4) 0.1982(4) 0.1317(2) 0.0506(15) Uani 1 1 d U . .
O3 O 0.3874(3) 0.4470(4) 0.4242(2) 0.0317(11) Uani 1 1 d . . .
O4 O 0.2106(3) 0.4157(3) 0.3813(2) 0.0276(10) Uani 1 1 d . . .
O5 O 0.1115(5) 0.9170(5) 0.1443(3) 0.0613(16) Uani 1 1 d U . .
O6 O 0.2842(4) 0.8681(4) 0.1796(2) 0.0414(13) Uani 1 1 d U . .
O7 O 0.1959(3) 0.6143(3) 0.41512(19) 0.0235(10) Uani 1 1 d . . .
O8 O 0.0177(4) 0.6629(3) 0.3996(2) 0.0319(11) Uani 1 1 d . . .
O9 O 0.2817(4) -0.2092(3) 0.4955(3) 0.0484(14) Uani 1 1 d U . .
O10 O 0.4377(4) -0.1313(4) 0.4974(3) 0.0529(15) Uani 1 1 d U . .
O11 O 0.0688(4) 0.2706(3) 0.5083(2) 0.0308(11) Uani 1 1 d . . .
O12 O 0.2331(3) 0.3216(3) 0.4949(2) 0.0226(10) Uani 1 1 d . . .
O13 O 0.0575(3) 0.4740(3) 0.46257(17) 0.0134(8) Uani 1 1 d . . .
H9 H 0.0344 0.4446 0.4209 0.020 Uiso 1 1 d R . .
O1W O 0.3981(4) 0.6181(3) 0.5097(3) 0.0389(13) Uani 1 1 d . . .
H1 H 0.3989 0.6545 0.4716 0.058 Uiso 1 1 d R . .
H2 H 0.3804 0.6643 0.5400 0.058 Uiso 1 1 d R . .
O2W O 0.4239(4) 0.4306(4) 0.5590(2) 0.0391(13) Uani 1 1 d . . .
H3 H 0.4881 0.4727 0.5566 0.059 Uiso 1 1 d R . .
H4 H 0.4138 0.4327 0.6013 0.059 Uiso 1 1 d R . .
O3W O 0.2027(4) 0.4469(3) 0.5846(2) 0.0286(10) Uani 1 1 d . . .
H5 H 0.2042 0.5037 0.6125 0.043 Uiso 1 1 d R . .
H6 H 0.2471 0.3920 0.6077 0.043 Uiso 1 1 d R . .
O4W O 0.1808(4) 0.6354(3) 0.5342(2) 0.0325(11) Uani 1 1 d . . .
H7 H 0.2103 0.7003 0.5255 0.049 Uiso 1 1 d R . .
H8 H 0.1894 0.6286 0.5790 0.049 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'
I I -0.4742 1.8119 '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
O7 Tb1 O12 138.12(15) . .
O7 Tb1 O13 77.21(13) . .
O12 Tb1 O13 77.44(13) . .
O7 Tb1 O2W 141.15(15) . .
O12 Tb1 O2W 73.73(16) . .
O13 Tb1 O2W 140.82(14) . .
O7 Tb1 O1W 73.49(16) . .
O12 Tb1 O1W 141.96(14) . .
O13 Tb1 O1W 139.56(13) . .
O2W Tb1 O1W 69.56(16) . .
O7 Tb1 O3 85.35(16) . .
O12 Tb1 O3 85.58(15) . .
O13 Tb1 O3 129.35(13) . .
O2W Tb1 O3 74.25(17) . .
O1W Tb1 O3 75.35(17) . .
O7 Tb1 O4 71.37(15) . .
O12 Tb1 O4 70.84(15) . .
O13 Tb1 O4 77.14(13) . .
O2W Tb1 O4 116.40(17) . .
O1W Tb1 O4 117.67(17) . .
O3 Tb1 O4 52.21(14) . .
O7 Tb1 O3W 131.60(14) . .
O12 Tb1 O3W 68.59(15) . .
O13 Tb1 O3W 71.80(13) . .
O2W Tb1 O3W 73.27(15) . .
O1W Tb1 O3W 108.87(18) . .
O3 Tb1 O3W 142.94(15) . .
O4 Tb1 O3W 132.97(15) . .
O7 Tb1 O4W 68.89(15) . .
O12 Tb1 O4W 131.80(14) . .
O13 Tb1 O4W 72.29(14) . .
O2W Tb1 O4W 109.06(18) . .
O1W Tb1 O4W 71.48(15) . .
O3 Tb1 O4W 142.46(15) . .
O4 Tb1 O4W 133.96(15) . .
O3W Tb1 O4W 66.78(14) . .
O7 Tb1 C7 77.44(16) . .
O12 Tb1 C7 76.43(16) . .
O13 Tb1 C7 102.90(15) . .
O2W Tb1 C7 95.56(18) . .
O1W Tb1 C7 97.30(18) . .
O3 Tb1 C7 26.46(15) . .
O4 Tb1 C7 25.76(15) . .
O3W Tb1 C7 144.96(16) . .
O4W Tb1 C7 146.25(16) . .
O8 Cu1 O11 88.20(19) 3_566 .
O8 Cu1 O13 95.46(17) 3_566 3_566
O11 Cu1 O13 172.90(18) . 3_566
O8 Cu1 O13 171.60(19) 3_566 .
O11 Cu1 O13 96.34(17) . .
O13 Cu1 O13 80.81(16) 3_566 .
O8 Cu1 Cu1 135.47(14) 3_566 3_566
O11 Cu1 Cu1 136.33(14) . 3_566
O13 Cu1 Cu1 40.47(11) 3_566 3_566
O13 Cu1 Cu1 40.34(10) . 3_566
O1 Cu2A O6 166.7(3) . 2_645
O1 Cu2A N1 84.3(3) . .
O6 Cu2A N1 98.3(3) 2_645 .
O1 Cu2A N2 92.3(3) . 2_645
O6 Cu2A N2 82.2(3) 2_645 2_645
N1 Cu2A N2 166.6(3) . 2_645
O6 Cu2B O1 163.3(3) 2_645 .
O6 Cu2B N2 83.1(3) 2_645 2_645
O1 Cu2B N2 91.3(3) . 2_645
O6 Cu2B N1 98.5(3) 2_645 .
O1 Cu2B N1 82.7(3) . .
N2 Cu2B N1 164.4(3) 2_645 .
Cu3A Cu3A O10 86(2) 3_656 3_656
Cu3A Cu3A N3 82(2) 3_656 .
O10 Cu3A N3 95.3(5) 3_656 .
Cu3A Cu3A N3 81(2) 3_656 3_656
O10 Cu3A N3 83.5(4) 3_656 3_656
N3 Cu3A N3 163.9(3) . 3_656
Cu3A Cu3A O10 78(2) 3_656 .
O10 Cu3A O10 163.9(3) 3_656 .
N3 Cu3A O10 82.7(4) . .
N3 Cu3A O10 94.0(5) 3_656 .
Cu3B Cu3B O10 71(2) 3_656 .
Cu3B Cu3B N3 68(2) 3_656 .
O10 Cu3B N3 77.8(11) . .
Cu3B Cu3B N3 67(2) 3_656 3_656
O10 Cu3B N3 87.6(12) . 3_656
N3 Cu3B N3 134.9(11) . 3_656
Cu3B Cu3B O10 64(2) 3_656 3_656
O10 Cu3B O10 134.9(11) . 3_656
N3 Cu3B O10 85.6(12) . 3_656
N3 Cu3B O10 75.1(10) 3_656 3_656
Cu3B Cu3B I3B 173(3) 3_656 2_645
O10 Cu3B I3B 116.0(12) . 2_645
N3 Cu3B I3B 111.5(11) . 2_645
N3 Cu3B I3B 113.2(12) 3_656 2_645
O10 Cu3B I3B 109.1(12) 3_656 2_645
I4A I3A I2A 171.84(14) . .
I1B I2B I3B 171.18(15) . .
Cu3B I3B I2B 92.2(7) 2_655 .
N1 C1 C2 122.4(7) . .
N1 C1 C6 114.8(6) . .
C2 C1 C6 122.8(6) . .
C1 C2 C3 118.6(8) . .
C1 C2 H2A 120.7 . .
C3 C2 H2A 120.7 . .
C4 C3 C2 120.1(8) . .
C4 C3 H3A 119.9 . .
C2 C3 H3A 119.9 . .
C3 C4 C5 118.5(6) . .
C3 C4 C7 118.8(6) . .
C5 C4 C7 122.6(6) . .
N1 C5 C4 121.6(6) . .
N1 C5 H5A 119.2 . .
C4 C5 H5A 119.2 . .
O2 C6 O1 124.7(6) . .
O2 C6 C1 118.9(6) . .
O1 C6 C1 116.3(6) . .
O4 C7 O3 121.8(6) . .
O4 C7 C4 118.9(5) . .
O3 C7 C4 119.3(5) . .
O4 C7 Tb1 61.5(3) . .
O3 C7 Tb1 60.3(3) . .
C4 C7 Tb1 177.7(5) . .
N2 C8 C9 123.0(6) . .
N2 C8 C13 112.6(6) . .
C9 C8 C13 124.4(6) . .
C8 C9 C10 118.6(7) . .
C8 C9 H9A 120.7 . .
C10 C9 H9A 120.7 . .
C11 C10 C9 119.0(7) . .
C11 C10 H10A 120.5 . .
C9 C10 H10A 120.5 . .
C10 C11 C12 118.6(6) . .
C10 C11 C14 122.4(6) . .
C12 C11 C14 119.0(5) . .
N2 C12 C11 122.0(6) . .
N2 C12 H12A 119.0 . .
C11 C12 H12A 119.0 . .
O5 C13 O6 123.2(7) . .
O5 C13 C8 119.1(7) . .
O6 C13 C8 117.7(6) . .
O7 C14 O8 127.1(6) . .
O7 C14 C11 115.9(5) . .
O8 C14 C11 117.1(5) . .
N3 C15 C16 121.7(6) . .
N3 C15 C21 113.2(6) . .
C16 C15 C21 125.1(6) . .
C15 C16 C17 119.0(6) . .
C15 C16 H16A 120.5 . .
C17 C16 H16A 120.5 . .
C18 C17 C16 119.5(6) . .
C18 C17 H17A 120.2 . .
C16 C17 H17A 120.2 . .
C17 C18 C19 119.1(6) . .
C17 C18 C20 123.0(6) . .
C19 C18 C20 117.9(5) . .
N3 C19 C18 120.8(6) . .
N3 C19 H19A 119.6 . .
C18 C19 H19A 119.6 . .
O12 C20 O11 127.1(5) . .
O12 C20 C18 116.6(5) . .
O11 C20 C18 116.3(5) . .
O9 C21 O10 123.3(6) . .
O9 C21 C15 120.0(6) . .
O10 C21 C15 116.7(6) . .
C1 N1 C5 118.7(6) . .
C1 N1 Cu2A 109.3(5) . .
C5 N1 Cu2A 131.5(5) . .
C1 N1 Cu2B 110.7(5) . .
C5 N1 Cu2B 130.0(5) . .
Cu2A N1 Cu2B 14.16(17) . .
C12 N2 C8 118.7(6) . .
C12 N2 Cu2B 128.5(5) . 2_655
C8 N2 Cu2B 112.3(5) . 2_655
C12 N2 Cu2A 128.3(5) . 2_655
C8 N2 Cu2A 112.4(4) . 2_655
Cu2B N2 Cu2A 14.26(17) 2_655 2_655
C19 N3 C15 119.9(6) . .
C19 N3 Cu3A 127.1(6) . .
C15 N3 Cu3A 112.4(5) . .
C19 N3 Cu3A 127.9(6) . 3_656
C15 N3 Cu3A 111.5(5) . 3_656
Cu3A N3 Cu3A 16.1(3) . 3_656
C19 N3 Cu3B 125.6(11) . .
C15 N3 Cu3B 109.2(11) . .
Cu3A N3 Cu3B 30.8(7) . .
Cu3A N3 Cu3B 14.6(5) 3_656 .
C19 N3 Cu3B 123.7(11) . 3_656
C15 N3 Cu3B 111.6(11) . 3_656
Cu3A N3 Cu3B 14.3(5) . 3_656
Cu3A N3 Cu3B 30.5(7) 3_656 3_656
Cu3B N3 Cu3B 45.1(11) . 3_656
C6 O1 Cu2A 113.8(5) . .
C6 O1 Cu2B 114.5(5) . .
Cu2A O1 Cu2B 14.53(17) . .
C7 O3 Tb1 93.3(4) . .
C7 O4 Tb1 92.7(4) . .
C13 O6 Cu2B 113.7(4) . 2_655
C13 O6 Cu2A 113.2(4) . 2_655
Cu2B O6 Cu2A 14.41(17) 2_655 2_655
C14 O7 Tb1 143.0(4) . .
C14 O8 Cu1 124.2(4) . 3_566
C21 O10 Cu3A 113.7(5) . 3_656
C21 O10 Cu3A 113.4(5) . .
Cu3A O10 Cu3A 16.1(3) 3_656 .
C21 O10 Cu3B 111.7(10) . .
Cu3A O10 Cu3B 15.0(5) 3_656 .
Cu3A O10 Cu3B 31.1(7) . .
C21 O10 Cu3B 112.0(10) . 3_656
Cu3A O10 Cu3B 30.1(7) 3_656 3_656
Cu3A O10 Cu3B 14.0(5) . 3_656
Cu3B O10 Cu3B 45.1(11) . 3_656
C20 O11 Cu1 124.1(4) . .
C20 O12 Tb1 143.4(4) . .
Cu1 O13 Cu1 99.19(16) 3_566 .
Cu1 O13 Tb1 110.44(16) 3_566 .
Cu1 O13 Tb1 110.35(16) . .
Cu1 O13 H9 115.4 3_566 .
Cu1 O13 H9 115.0 . .
Tb1 O13 H9 106.4 . .
Tb1 O1W H1 110.0 . .
Tb1 O1W H2 108.7 . .
H1 O1W H2 109.5 . .
Tb1 O2W H3 109.4 . .
Tb1 O2W H4 109.6 . .
H3 O2W H4 109.7 . .
Tb1 O3W H5 113.7 . .
Tb1 O3W H6 113.4 . .
H5 O3W H6 109.7 . .
Tb1 O4W H7 114.3 . .
Tb1 O4W H8 113.7 . .
H7 O4W H8 109.6 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O7 2.313(4) .
Tb1 O12 2.321(4) .
Tb1 O13 2.394(4) .
Tb1 O2W 2.414(4) .
Tb1 O1W 2.420(4) .
Tb1 O3 2.476(4) .
Tb1 O4 2.505(4) .
Tb1 O3W 2.523(4) .
Tb1 O4W 2.527(4) .
Tb1 C7 2.847(6) .
Cu1 O8 1.950(4) 3_566
Cu1 O11 1.953(4) .
Cu1 O13 1.977(4) 3_566
Cu1 O13 1.983(4) .
Cu1 Cu1 3.0153(13) 3_566
Cu2A O1 1.914(7) .
Cu2A O6 1.969(7) 2_645
Cu2A N1 1.982(8) .
Cu2A N2 1.984(7) 2_645
Cu2B O6 1.942(7) 2_645
Cu2B O1 1.956(7) .
Cu2B N2 1.974(8) 2_645
Cu2B N1 2.002(8) .
Cu3A Cu3A 0.550(9) 3_656
Cu3A O10 1.936(12) 3_656
Cu3A N3 1.956(11) .
Cu3A N3 1.961(11) 3_656
Cu3A O10 1.972(12) .
Cu3B Cu3B 1.61(4) 3_656
Cu3B O10 2.04(3) .
Cu3B N3 2.09(3) .
Cu3B N3 2.11(3) 3_656
Cu3B O10 2.15(3) 3_656
Cu3B I3B 2.90(2) 2_645
I2A I3A 3.044(3) .
I3A I4A 2.823(4) .
I1B I2B 2.812(4) .
I2B I3B 3.081(3) .
I3B Cu3B 2.90(2) 2_655
C1 N1 1.333(8) .
C1 C2 1.367(11) .
C1 C6 1.501(9) .
C2 C3 1.376(11) .
C2 H2A 0.9300 .
C3 C4 1.361(10) .
C3 H3A 0.9300 .
C4 C5 1.385(9) .
C4 C7 1.501(9) .
C5 N1 1.347(8) .
C5 H5A 0.9300 .
C6 O2 1.236(8) .
C6 O1 1.250(8) .
C7 O4 1.238(7) .
C7 O3 1.270(7) .
C8 N2 1.335(8) .
C8 C9 1.347(10) .
C8 C13 1.502(9) .
C9 C10 1.390(10) .
C9 H9A 0.9300 .
C10 C11 1.371(9) .
C10 H10A 0.9300 .
C11 C12 1.381(9) .
C11 C14 1.500(8) .
C12 N2 1.329(8) .
C12 H12A 0.9300 .
C13 O5 1.228(8) .
C13 O6 1.252(8) .
C14 O7 1.243(7) .
C14 O8 1.261(7) .
C15 N3 1.343(8) .
C15 C16 1.346(10) .
C15 C21 1.498(9) .
C16 C17 1.385(9) .
C16 H16A 0.9300 .
C17 C18 1.360(9) .
C17 H17A 0.9300 .
C18 C19 1.381(9) .
C18 C20 1.506(8) .
C19 N3 1.332(8) .
C19 H19A 0.9300 .
C20 O12 1.247(7) .
C20 O11 1.256(7) .
C21 O9 1.233(8) .
C21 O10 1.257(8) .
N2 Cu2B 1.974(8) 2_655
N2 Cu2A 1.984(8) 2_655
N3 Cu3A 1.961(11) 3_656
N3 Cu3B 2.11(3) 3_656
O6 Cu2B 1.942(7) 2_655
O6 Cu2A 1.969(7) 2_655
O8 Cu1 1.950(4) 3_566
O10 Cu3A 1.936(12) 3_656
O10 Cu3B 2.15(3) 3_656
O13 Cu1 1.977(4) 3_566
O13 H9 0.9876 .
O1W H1 0.9894 .
O1W H2 0.9908 .
O2W H3 0.9913 .
O2W H4 0.9896 .
O3W H5 0.9900 .
O3W H6 0.9891 .
O4W H7 0.9909 .
O4W H8 0.9885 .
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
C12 H12A O1 0.93 2.54 3.020(8) 112.6 2_655
C19 H19A O10 0.93 2.60 3.084(8) 112.7 3_656
O13 H9 O5 0.99 2.04 2.851(7) 137.5 2_545
O1W H2 O9 0.99 2.19 2.724(6) 112.2 1_565
O2W H3 O3 0.99 1.84 2.810(6) 163.9 3_666
O2W H4 O2 0.99 2.10 2.677(7) 115.3 4_566
O3W H5 O5 0.99 1.85 2.694(7) 141.8 4_576
O3W H5 O6 0.99 2.34 3.278(7) 156.8 4_576
O3W H6 O2 0.99 1.79 2.739(7) 160.6 4_566
O4W H7 O9 0.99 1.75 2.705(7) 161.6 1_565
O4W H8 O5 0.99 2.05 2.907(8) 144.1 4_576
O4W H8 O6 0.99 2.26 3.183(7) 155.0 4_576
