#------------------------------------------------------------------------------
#$Date: 2016-08-07 10:32:52 +0200 (dom 07 de ago de 2016) $
#$Revision: 185261 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/54/7225461.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_7225461
loop_
_publ_author_name
'Dong, Ruo-Ting'
'Chen, Xin-Li'
'Cui, Xiao'
'Chen, Su-Su'
'Shen, Mo-Yuan'
'Li, Chu-Wen'
'Li, Qian-Hong'
'Hu, Ming-Yuan'
'Huang, Lan-Fen'
'Deng, Hong'
_publ_section_title
;
 Copper(i)--lanthanide(iii) heterometallic metal--organic frameworks
 constructed from 3-(3-pyridyl)acrylic acid: syntheses, structures, and
 properties
;
_journal_issue                   29
_journal_name_full               CrystEngComm
_journal_page_first              5547
_journal_paper_doi               10.1039/C6CE00637J
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         '0.25(C192 H176 Cu8 I8 N24 O64 Tb8), H2 O'
_chemical_formula_sum            'C48 H46 Cu2 I2 N6 O17 Tb2'
_chemical_formula_weight         1677.67
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-05-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-06-02 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.5140(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.9956(15)
_cell_length_b                   9.2876(6)
_cell_length_c                   29.387(3)
_cell_measurement_reflns_used    6757
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.947
_cell_measurement_theta_min      1.977
_cell_volume                     5622.7(8)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      296.15
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            16623
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.947
_diffrn_reflns_theta_min         1.977
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.402
_exptl_absorpt_correction_T_max  0.415
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 (Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3224
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.590
_refine_diff_density_min         -0.759
_refine_diff_density_rms         0.117
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     386
_refine_ls_number_reflns         6486
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0331
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0239P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0586
_refine_ls_wR_factor_ref         0.0653
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4852
_reflns_number_total             6486
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c6ce00637j2.cif
_cod_data_source_block           7
_cod_depositor_comments
'Adding full bibliography for 7225454--7225470.cif.'
_cod_original_cell_volume        5622.7(7)
_cod_database_code               7225461
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O3W-H3WA = O3W-H3WB = O3B-H3BA = O3B-H3BB = O1W-H1WA = O1W-H1WB = O2W-H2WA =
 O2W-H2WB
 0.82 with sigma of 0.01
 H3WA-H3WB = H3BA-H3BB = H1WA-H1WB = H2WA-H2WB
 1.39 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O3W \\sim O3B: within 3.8A with sigma of 0.02 and sigma for terminal atoms of
0.04
4. Others
 Sof(O3B)=Sof(H3BA)=Sof(H3BB)=0.5*(1-FVAR(2))
 Sof(O3W)=Sof(H3WA)=Sof(H3WB)=0.5*FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C18(H18), C19(H19), C21(H21), C22(H22), C23(H23),
  C24(H24)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.23012(2) 0.01405(2) 0.48757(2) 0.03026(6) Uani 1 1 d . . . . .
Cu1 Cu 0.06139(3) 0.81695(6) 0.25151(2) 0.04931(16) Uani 1 1 d . . . . .
I1 I -0.03468(2) 0.88142(4) 0.16956(2) 0.05067(10) Uani 1 1 d . . . . .
O1W O 0.21172(15) -0.1411(3) 0.41339(11) 0.0406(7) Uani 1 1 d D . . . .
H1WA H 0.1728(7) -0.139(4) 0.3968(15) 0.061 Uiso 1 1 d DR . . . .
H1WB H 0.2280(16) -0.222(2) 0.4177(17) 0.061 Uiso 1 1 d DR . . . .
O1 O 0.31348(13) -0.1443(3) 0.50824(11) 0.0439(8) Uani 1 1 d . . . . .
O2 O 0.35865(13) -0.3598(3) 0.52167(11) 0.0412(7) Uani 1 1 d . . . . .
O2W O 0.28901(15) 0.1107(3) 0.43943(13) 0.0447(8) Uani 1 1 d D . . . .
H2WA H 0.3033(19) 0.1935(18) 0.4441(17) 0.067 Uiso 1 1 d DR . . . .
H2WB H 0.3103(19) 0.056(3) 0.4287(18) 0.067 Uiso 1 1 d DR . . . .
O3 O 0.19705(14) 0.3111(3) 0.46378(10) 0.0421(8) Uani 1 1 d . . . . .
O4 O 0.14717(14) 0.1234(3) 0.42190(11) 0.0443(8) Uani 1 1 d . . . A 1
O5 O 0.17487(15) 0.8912(3) 0.04043(11) 0.0421(7) Uani 1 1 d . . . B 1
O6 O 0.24217(14) 1.0692(3) 0.07220(10) 0.0401(7) Uani 1 1 d . . . B 1
N1 N 0.61931(18) 0.0355(5) 0.58813(16) 0.0552(11) Uani 1 1 d . . . C 1
N2 N 0.07525(18) 0.5962(4) 0.24812(13) 0.0429(9) Uani 1 1 d . . . A 1
N3 N 0.14406(18) 0.9241(4) 0.25284(14) 0.0452(9) Uani 1 1 d . . . B 1
C1 C 0.36222(19) -0.2251(4) 0.52204(14) 0.0309(9) Uani 1 1 d . . . C 1
C2 C 0.4279(2) -0.1616(5) 0.54033(17) 0.0435(12) Uani 1 1 d . . . C 1
H2 H 0.4634 -0.2236 0.5508 0.052 Uiso 1 1 calc R . . C 1
C3 C 0.4389(2) -0.0231(5) 0.54265(16) 0.0418(11) Uani 1 1 d . . . C 1
H3 H 0.4026 0.0362 0.5317 0.050 Uiso 1 1 calc R . . C 1
C4 C 0.5025(2) 0.0498(5) 0.56061(16) 0.0407(11) Uani 1 1 d . . . C 1
C5 C 0.5065(2) 0.1993(5) 0.5640(2) 0.0567(14) Uani 1 1 d . . . C 1
H5 H 0.4691 0.2551 0.5556 0.068 Uiso 1 1 calc R . . C 1
C6 C 0.5672(3) 0.2634(6) 0.5799(2) 0.0669(16) Uani 1 1 d . . . C 1
H6 H 0.5712 0.3629 0.5832 0.080 Uiso 1 1 calc R . . C 1
C7 C 0.6215(3) 0.1785(6) 0.5909(2) 0.0624(16) Uani 1 1 d . . . C 1
H7 H 0.6618 0.2232 0.6007 0.075 Uiso 1 1 calc R . . C 1
C8 C 0.5607(2) -0.0252(5) 0.57305(18) 0.0480(12) Uani 1 1 d . . . C 1
H8 H 0.5586 -0.1251 0.5707 0.058 Uiso 1 1 calc R . . C 1
C9 C 0.16122(19) 0.2548(4) 0.42427(15) 0.0321(10) Uani 1 1 d . . . A 1
C10 C 0.1377(2) 0.3451(4) 0.38024(15) 0.0371(10) Uani 1 1 d . . . A 1
H10 H 0.1401 0.4447 0.3838 0.045 Uiso 1 1 calc R . . A 1
C11 C 0.1135(2) 0.2911(4) 0.33654(16) 0.0429(11) Uani 1 1 d . . . A 1
H11 H 0.1068 0.1921 0.3345 0.051 Uiso 1 1 calc R . . A 1
C12 C 0.0957(2) 0.3695(5) 0.29007(16) 0.0402(11) Uani 1 1 d . . . A 1
C13 C 0.0805(3) 0.2995(6) 0.24631(18) 0.0613(15) Uani 1 1 d . . . A 1
H13 H 0.0804 0.1994 0.2453 0.074 Uiso 1 1 calc R . . A 1
C14 C 0.0653(3) 0.3776(6) 0.20388(19) 0.0687(17) Uani 1 1 d . . . A 1
H14 H 0.0567 0.3314 0.1742 0.082 Uiso 1 1 calc R . . A 1
C15 C 0.0632(2) 0.5251(6) 0.20646(17) 0.0563(14) Uani 1 1 d . . . A 1
H15 H 0.0529 0.5778 0.1778 0.068 Uiso 1 1 calc R . . A 1
C16 C 0.0912(2) 0.5191(5) 0.28893(16) 0.0408(11) Uani 1 1 d . . . A 1
H16 H 0.0997 0.5678 0.3182 0.049 Uiso 1 1 calc R . . A 1
C17 C 0.2029(2) 0.9743(4) 0.07554(16) 0.0379(10) Uani 1 1 d . . . B 1
C18 C 0.1901(2) 0.9540(5) 0.12167(17) 0.0442(11) Uani 1 1 d . . . B 1
H18 H 0.1584 0.8882 0.1219 0.053 Uiso 1 1 calc R . . B 1
C19 C 0.2210(2) 1.0235(5) 0.16177(17) 0.0448(11) Uani 1 1 d . . . B 1
H19 H 0.2527 1.0886 0.1610 0.054 Uiso 1 1 calc R . . B 1
C20 C 0.2099(2) 1.0081(5) 0.20824(17) 0.0448(11) Uani 1 1 d . . . B 1
C21 C 0.2549(3) 1.0597(7) 0.2507(2) 0.0706(17) Uani 1 1 d . . . B 1
H21 H 0.2919 1.1071 0.2501 0.085 Uiso 1 1 calc R . . B 1
C22 C 0.2450(3) 1.0410(7) 0.2940(2) 0.080(2) Uani 1 1 d . . . B 1
H22 H 0.2753 1.0738 0.3229 0.096 Uiso 1 1 calc R . . B 1
C23 C 0.1892(2) 0.9725(6) 0.29364(18) 0.0580(14) Uani 1 1 d . . . B 1
H23 H 0.1826 0.9595 0.3230 0.070 Uiso 1 1 calc R . . B 1
C24 C 0.1551(2) 0.9438(5) 0.21138(17) 0.0441(11) Uani 1 1 d . . . B 1
H24 H 0.1237 0.9122 0.1827 0.053 Uiso 1 1 calc R . . B 1
O3W O 0.0489(18) 0.891(4) 0.033(2) 0.192(13) Uani 0.152(8) 1 d D U P D 1
H3WA H 0.019(10) 0.91(5) 0.042(9) 0.288 Uiso 0.152(8) 1 d DR . P D 1
H3WB H 0.055(15) 0.95(3) 0.013(9) 0.288 Uiso 0.152(8) 1 d DR . P D 1
O3B O -0.0179(9) 0.9812(18) 0.0473(9) 0.190(10) Uani 0.348(8) 1 d D U P D 2
H3BA H -0.045(11) 1.00(3) 0.021(6) 0.284 Uiso 0.348(8) 1 d DR . P D 2
H3BB H 0.010(9) 0.93(3) 0.046(11) 0.284 Uiso 0.348(8) 1 d DR . P D 2
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'
I I -0.4742 1.8119 '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
O1W Tb1 O3 112.78(9) . .
O1W Tb1 O6 127.20(9) . 6_566
O1W Tb1 C9 89.81(11) . .
O1W Tb1 C17 141.56(10) . 6_566
O1 Tb1 O1W 74.35(10) . .
O1 Tb1 O2 101.34(10) . 7_546
O1 Tb1 O2W 81.21(11) . .
O1 Tb1 O3 88.31(10) . 7_556
O1 Tb1 O3 143.26(9) . .
O1 Tb1 O4 144.88(11) . .
O1 Tb1 O5 126.85(11) . 6_566
O1 Tb1 O6 75.00(11) . 6_566
O1 Tb1 C9 147.95(11) . .
O1 Tb1 C17 100.90(13) . 6_566
O2 Tb1 O1W 71.24(10) 7_546 .
O2 Tb1 O2W 138.97(11) 7_546 .
O2 Tb1 O3 115.20(9) 7_546 .
O2 Tb1 O3 147.22(11) 7_546 7_556
O2 Tb1 O4 78.26(10) 7_546 .
O2 Tb1 O5 73.53(10) 7_546 6_566
O2 Tb1 O6 74.03(10) 7_546 6_566
O2 Tb1 C9 99.51(10) 7_546 .
O2 Tb1 C17 72.51(11) 7_546 6_566
O2W Tb1 O1W 70.18(10) . .
O2W Tb1 O3 68.98(9) . .
O2W Tb1 O5 136.87(9) . 6_566
O2W Tb1 O6 143.26(11) . 6_566
O2W Tb1 C9 67.12(11) . .
O2W Tb1 C17 147.92(11) . 6_566
O3 Tb1 O1W 141.27(10) 7_556 .
O3 Tb1 O2W 73.13(11) 7_556 .
O3 Tb1 O3 63.27(10) 7_556 .
O3 Tb1 O5 75.65(10) 7_556 6_566
O3 Tb1 O6 78.52(9) 7_556 6_566
O3 Tb1 C9 87.17(11) 7_556 .
O3 Tb1 C9 24.97(9) . .
O3 Tb1 C17 74.93(11) 7_556 6_566
O4 Tb1 O1W 72.36(10) . .
O4 Tb1 O2W 77.32(11) . .
O4 Tb1 O3 111.18(10) . 7_556
O4 Tb1 O3 48.24(8) . .
O4 Tb1 O5 87.18(11) . 6_566
O4 Tb1 O6 135.85(10) . 6_566
O4 Tb1 C9 24.08(10) . .
O4 Tb1 C17 112.05(13) . 6_566
O5 Tb1 O1W 142.05(10) 6_566 .
O5 Tb1 O3 70.71(9) 6_566 .
O5 Tb1 O6 52.39(9) 6_566 6_566
O5 Tb1 C9 82.44(11) 6_566 .
O5 Tb1 C17 26.16(11) 6_566 6_566
O6 Tb1 O3 117.58(9) 6_566 .
O6 Tb1 C9 134.64(11) 6_566 .
O6 Tb1 C17 26.25(11) 6_566 6_566
C17 Tb1 O3 93.91(11) 6_566 .
C17 Tb1 C9 108.46(13) 6_566 .
I1 Cu1 Cu1 59.87(2) 2 2
I1 Cu1 Cu1 59.73(2) . 2
I1 Cu1 I1 113.09(2) 2 .
N2 Cu1 Cu1 99.31(10) . 2
N2 Cu1 I1 105.19(10) . .
N2 Cu1 I1 110.21(11) . 2
N3 Cu1 Cu1 151.13(11) . 2
N3 Cu1 I1 109.80(11) . 2
N3 Cu1 I1 108.94(11) . .
N3 Cu1 N2 109.48(15) . .
Cu1 I1 Cu1 60.40(2) 2 .
Tb1 O1W H1WA 108(3) . .
Tb1 O1W H1WB 117(3) . .
H1WA O1W H1WB 114.9(19) . .
C1 O1 Tb1 175.6(3) . .
C1 O2 Tb1 130.8(3) . 7_546
Tb1 O2W H2WA 120(3) . .
Tb1 O2W H2WB 119(3) . .
H2WA O2W H2WB 113.9(19) . .
Tb1 O3 Tb1 116.72(10) 7_556 .
C9 O3 Tb1 81.4(2) . .
C9 O3 Tb1 155.0(3) . 7_556
C9 O4 Tb1 105.5(2) . .
C17 O5 Tb1 95.2(3) . 6_565
C17 O6 Tb1 91.4(3) . 6_565
C7 N1 C8 116.9(4) . .
C15 N2 Cu1 123.2(3) . .
C15 N2 C16 117.7(4) . .
C16 N2 Cu1 118.9(3) . .
C23 N3 Cu1 123.5(3) . .
C24 N3 Cu1 119.4(3) . .
C24 N3 C23 117.2(4) . .
O1 C1 O2 123.4(4) . .
O1 C1 C2 119.8(4) . .
O2 C1 C2 116.8(4) . .
C1 C2 H2 118.3 . .
C3 C2 C1 123.4(4) . .
C3 C2 H2 118.3 . .
C2 C3 H3 116.4 . .
C2 C3 C4 127.3(4) . .
C4 C3 H3 116.4 . .
C5 C4 C3 120.8(4) . .
C8 C4 C3 122.3(4) . .
C8 C4 C5 116.9(4) . .
C4 C5 H5 120.6 . .
C6 C5 C4 118.8(5) . .
C6 C5 H5 120.6 . .
C5 C6 H6 120.4 . .
C7 C6 C5 119.3(5) . .
C7 C6 H6 120.4 . .
N1 C7 C6 123.4(4) . .
N1 C7 H7 118.3 . .
C6 C7 H7 118.3 . .
N1 C8 C4 124.8(4) . .
N1 C8 H8 117.6 . .
C4 C8 H8 117.6 . .
O3 C9 Tb1 73.7(2) . .
O3 C9 C10 119.0(4) . .
O4 C9 Tb1 50.4(2) . .
O4 C9 O3 121.0(4) . .
O4 C9 C10 120.0(4) . .
C10 C9 Tb1 157.6(3) . .
C9 C10 H10 118.6 . .
C11 C10 C9 122.8(4) . .
C11 C10 H10 118.6 . .
C10 C11 H11 116.3 . .
C10 C11 C12 127.3(4) . .
C12 C11 H11 116.3 . .
C13 C12 C11 122.1(4) . .
C13 C12 C16 117.3(4) . .
C16 C12 C11 120.6(4) . .
C12 C13 H13 120.0 . .
C12 C13 C14 120.0(5) . .
C14 C13 H13 120.0 . .
C13 C14 H14 120.8 . .
C15 C14 C13 118.5(5) . .
C15 C14 H14 120.8 . .
N2 C15 C14 123.0(5) . .
N2 C15 H15 118.5 . .
C14 C15 H15 118.5 . .
N2 C16 C12 123.4(4) . .
N2 C16 H16 118.3 . .
C12 C16 H16 118.3 . .
O5 C17 Tb1 58.7(2) . 6_565
O5 C17 C18 118.2(4) . .
O6 C17 Tb1 62.4(2) . 6_565
O6 C17 O5 121.0(4) . .
O6 C17 C18 120.8(4) . .
C18 C17 Tb1 174.8(3) . 6_565
C17 C18 H18 118.2 . .
C19 C18 C17 123.7(5) . .
C19 C18 H18 118.2 . .
C18 C19 H19 117.1 . .
C18 C19 C20 125.8(5) . .
C20 C19 H19 117.1 . .
C21 C20 C19 120.4(4) . .
C24 C20 C19 122.4(4) . .
C24 C20 C21 117.2(5) . .
C20 C21 H21 120.1 . .
C22 C21 C20 119.8(5) . .
C22 C21 H21 120.1 . .
C21 C22 H22 120.6 . .
C21 C22 C23 118.8(5) . .
C23 C22 H22 120.6 . .
N3 C23 C22 122.7(5) . .
N3 C23 H23 118.7 . .
C22 C23 H23 118.7 . .
N3 C24 C20 124.3(4) . .
N3 C24 H24 117.8 . .
C20 C24 H24 117.8 . .
H3WA O3W H3WB 116(2) . .
H3BA O3B H3BB 116(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O1W 2.525(3) .
Tb1 O1 2.261(3) .
Tb1 O2 2.359(3) 7_546
Tb1 O2W 2.402(3) .
Tb1 O3 2.876(3) .
Tb1 O3 2.375(3) 7_556
Tb1 O4 2.370(3) .
Tb1 O5 2.447(3) 6_566
Tb1 O6 2.528(3) 6_566
Tb1 C9 2.963(4) .
Tb1 C17 2.853(5) 6_566
Cu1 Cu1 2.6708(12) 2
Cu1 I1 2.6566(7) .
Cu1 I1 2.6530(7) 2
Cu1 N2 2.080(4) .
Cu1 N3 2.061(4) .
I1 Cu1 2.6529(7) 2
O1W H1WA 0.824(10) .
O1W H1WB 0.822(10) .
O1 C1 1.254(4) .
O2 Tb1 2.359(3) 7_546
O2 C1 1.254(4) .
O2W H2WA 0.824(10) .
O2W H2WB 0.825(10) .
O3 Tb1 2.375(3) 7_556
O3 C9 1.265(5) .
O4 C9 1.255(4) .
O5 Tb1 2.447(3) 6_565
O5 C17 1.263(5) .
O6 Tb1 2.528(3) 6_565
O6 C17 1.262(5) .
N1 C7 1.331(6) .
N1 C8 1.333(5) .
N2 C15 1.333(6) .
N2 C16 1.334(5) .
N3 C23 1.338(6) .
N3 C24 1.336(5) .
C1 C2 1.477(5) .
C2 H2 0.9300 .
C2 C3 1.307(6) .
C3 H3 0.9300 .
C3 C4 1.474(6) .
C4 C5 1.392(6) .
C4 C8 1.389(6) .
C5 H5 0.9300 .
C5 C6 1.386(6) .
C6 H6 0.9300 .
C6 C7 1.370(7) .
C7 H7 0.9300 .
C8 H8 0.9300 .
C9 C10 1.475(6) .
C10 H10 0.9300 .
C10 C11 1.306(6) .
C11 H11 0.9300 .
C11 C12 1.474(6) .
C12 C13 1.374(6) .
C12 C16 1.393(6) .
C13 H13 0.9300 .
C13 C14 1.378(7) .
C14 H14 0.9300 .
C14 C15 1.374(7) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 Tb1 2.853(5) 6_565
C17 C18 1.490(6) .
C18 H18 0.9300 .
C18 C19 1.306(6) .
C19 H19 0.9300 .
C19 C20 1.475(6) .
C20 C21 1.379(7) .
C20 C24 1.378(6) .
C21 H21 0.9300 .
C21 C22 1.373(7) .
C22 H22 0.9300 .
C22 C23 1.380(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
O3W H3WA 0.820(10) .
O3W H3WB 0.820(10) .
O3B H3BA 0.821(10) .
O3B H3BB 0.820(10) .
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
O1W H1WA I1 0.824(10) 2.986(11) 3.808(3) 175(4) 2_545
O1W H1WB O6 0.822(10) 2.036(12) 2.854(4) 173(4) 4_535
O2W H2WA O5 0.824(10) 1.912(11) 2.728(4) 170(4) 4_545
O2W H2WB N1 0.825(10) 1.975(17) 2.777(5) 164(4) 5_656
C2 H2 O3W 0.93 2.64 3.48(4) 150.9 8_556
C16 H16 I1 0.93 3.32 3.926(4) 124.9 2
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
Tb1 O2 C1 O1 -13.8(6) 7_546
Tb1 O2 C1 C2 165.6(3) 7_546
Tb1 O3 C9 Tb1 138.7(6) 7_556
Tb1 O3 C9 O4 156.8(5) 7_556
Tb1 O3 C9 O4 18.1(4) .
Tb1 O3 C9 C10 -159.9(4) .
Tb1 O3 C9 C10 -21.2(9) 7_556
Tb1 O4 C9 O3 -22.7(5) .
Tb1 O4 C9 C10 155.2(3) .
Tb1 O5 C17 O6 2.8(4) 6_565
Tb1 O5 C17 C18 -175.3(3) 6_565
Tb1 O6 C17 O5 -2.7(4) 6_565
Tb1 O6 C17 C18 175.3(3) 6_565
Tb1 C9 C10 C11 43.9(10) .
Cu1 N2 C15 C14 -172.4(4) .
Cu1 N2 C16 C12 173.9(3) .
Cu1 N3 C23 C22 178.4(4) .
Cu1 N3 C24 C20 -177.0(4) .
O1 C1 C2 C3 -0.8(7) .
O2 C1 C2 C3 179.8(4) .
O3 C9 C10 C11 163.9(4) .
O4 C9 C10 C11 -14.1(7) .
O5 C17 C18 C19 173.0(4) .
O6 C17 C18 C19 -5.0(7) .
C1 C2 C3 C4 179.5(4) .
C2 C3 C4 C5 -175.6(5) .
C2 C3 C4 C8 7.0(8) .
C3 C4 C5 C6 -178.4(5) .
C3 C4 C8 N1 178.0(4) .
C4 C5 C6 C7 1.5(8) .
C5 C4 C8 N1 0.6(7) .
C5 C6 C7 N1 -1.6(9) .
C7 N1 C8 C4 -0.6(8) .
C8 N1 C7 C6 1.2(8) .
C8 C4 C5 C6 -0.9(7) .
C9 C10 C11 C12 -172.3(4) .
C10 C11 C12 C13 169.3(5) .
C10 C11 C12 C16 -13.3(8) .
C11 C12 C13 C14 -178.8(5) .
C11 C12 C16 N2 -179.9(4) .
C12 C13 C14 C15 -2.7(9) .
C13 C12 C16 N2 -2.5(7) .
C13 C14 C15 N2 0.1(9) .
C15 N2 C16 C12 0.0(7) .
C16 N2 C15 C14 1.3(8) .
C16 C12 C13 C14 3.8(8) .
C17 C18 C19 C20 179.7(4) .
C18 C19 C20 C21 164.4(5) .
C18 C19 C20 C24 -16.2(8) .
C19 C20 C21 C22 -178.2(5) .
C19 C20 C24 N3 178.0(4) .
C20 C21 C22 C23 -1.1(10) .
C21 C20 C24 N3 -2.5(8) .
C21 C22 C23 N3 -0.3(10) .
C23 N3 C24 C20 1.2(7) .
C24 N3 C23 C22 0.3(8) .
C24 C20 C21 C22 2.4(9) .
