#------------------------------------------------------------------------------
#$Date: 2016-02-04 02:56:57 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175618 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/47/4344756.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_4344756
loop_
_publ_author_name
'Zeng, Guang'
'Xing, Shanghua'
'Wang, Xiuru'
'Yang, Yulin'
'Ma, Dingxuan'
'Liang, Hongwei'
'Gao, Lu'
'Hua, Jia'
'Li, Guanghua'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 3d-4f Metal-Organic Framework with Dual Luminescent Centers That
 Efficiently Discriminates the Isomer and Homologues of Small Organic
 Molecules.
;
_journal_issue                   3
_journal_name_full               'Inorganic chemistry'
_journal_page_first              1089
_journal_page_last               1095
_journal_paper_doi               10.1021/acs.inorgchem.5b02193
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C46 H48 Cu4 I4 N3 O13 Tb'
_chemical_formula_sum            'C46 H48 Cu4 I4 N3 O13 Tb'
_chemical_formula_weight         1771.55
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                104.16(3)
_cell_angle_beta                 100.31(3)
_cell_angle_gamma                97.16(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6050(19)
_cell_length_b                   16.769(3)
_cell_length_c                   21.155(4)
_cell_measurement_temperature    293(2)
_cell_volume                     3199.4(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0634
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31683
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.433
_diffrn_reflns_theta_min         2.988
_exptl_absorpt_coefficient_mu    4.381
_exptl_absorpt_correction_T_max  0.4587
_exptl_absorpt_correction_T_min  0.3701
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       block
_exptl_crystal_F_000             1684
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.656
_refine_diff_density_min         -1.161
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     613
_refine_ls_number_reflns         14456
_refine_ls_number_restraints     244
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0794
_refine_ls_R_factor_gt           0.0513
_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)+(0.0765P)²+8.3258P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1354
_refine_ls_wR_factor_ref         0.1504
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10454
_reflns_number_total             14456
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5b02193_si_005.cif
_cod_data_source_block           sad
_cod_original_cell_volume        3199.5(12)
_cod_database_code               4344756
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Tb1 Tb 0.27684(3) 0.51230(2) -0.00290(2) 0.02706(9) Uani 1 1 d D . .
I1 I 0.76160(6) 0.98920(3) 0.49996(3) 0.04528(14) Uani 1 1 d . . .
I2 I 0.99071(6) 0.77992(3) 0.47107(3) 0.04572(14) Uani 1 1 d . . .
I3 I 1.08918(6) 0.97768(4) 0.67472(3) 0.05403(16) Uani 1 1 d . . .
I4 I 0.69498(6) 0.78942(4) 0.61293(3) 0.05157(16) Uani 1 1 d . . .
Cu1 Cu 1.01403(12) 0.94245(7) 0.54044(6) 0.0514(3) Uani 1 1 d . . .
Cu2 Cu 0.75521(11) 0.82692(7) 0.50169(6) 0.0512(3) Uani 1 1 d . . .
Cu3 Cu 0.82035(13) 0.94494(8) 0.62243(7) 0.0672(4) Uani 1 1 d . . .
Cu4 Cu 0.96195(12) 0.81770(7) 0.59979(6) 0.0521(3) Uani 1 1 d . . .
O1 O 0.1696(5) 0.5404(4) 0.0888(3) 0.0411(13) Uani 1 1 d . . .
O2 O -0.0607(5) 0.4830(3) 0.0693(3) 0.0398(12) Uani 1 1 d . . .
O3 O 0.5516(5) 1.3779(3) 0.9282(3) 0.0405(13) Uani 1 1 d . . .
O4 O 0.3309(5) 1.4099(3) 0.9130(3) 0.0425(13) Uani 1 1 d . . .
O5 O 1.3592(5) 0.5835(3) 0.9234(3) 0.0377(12) Uani 1 1 d . . .
O6 O 1.5781(6) 0.5522(3) 0.9406(3) 0.0424(13) Uani 1 1 d . . .
O7 O 0.1159(6) 0.3817(3) -0.0139(4) 0.0599(18) Uani 1 1 d D . .
O8 O 0.2054(10) 0.6627(5) 0.0155(5) 0.093(3) Uani 1 1 d D . .
N1 N 0.5774(7) 0.7608(4) 0.4326(3) 0.0444(16) Uani 1 1 d . . .
N2 N 0.7106(8) 1.0266(5) 0.6697(4) 0.053(2) Uani 1 1 d . . .
N3 N 1.0992(8) 0.7531(5) 0.6427(4) 0.0488(17) Uani 1 1 d . . .
C1 C 0.4501(9) 0.7836(6) 0.4346(4) 0.054(2) Uani 1 1 d . . .
H1 H 0.4460 0.8315 0.4670 0.064 Uiso 1 1 calc R U .
C2 C 0.3256(9) 0.7402(6) 0.3919(4) 0.051(2) Uani 1 1 d . . .
H2 H 0.2392 0.7580 0.3966 0.061 Uiso 1 1 calc R U .
C3 C 0.3258(8) 0.6702(5) 0.3417(4) 0.0387(17) Uani 1 1 d . . .
C4 C 0.4593(8) 0.6476(5) 0.3385(4) 0.0439(19) Uani 1 1 d . . .
H4 H 0.4672 0.6013 0.3055 0.053 Uiso 1 1 calc R U .
C5 C 0.5802(9) 0.6944(5) 0.3847(4) 0.048(2) Uani 1 1 d . . .
H5 H 0.6683 0.6780 0.3817 0.058 Uiso 1 1 calc R U .
C6 C 0.1918(8) 0.6210(5) 0.2940(4) 0.0357(16) Uani 1 1 d . . .
C7 C 0.1877(7) 0.5942(4) 0.2263(4) 0.0341(16) Uani 1 1 d . . .
H7 H 0.2696 0.6067 0.2104 0.041 Uiso 1 1 calc R U .
C8 C 0.0611(7) 0.5484(4) 0.1814(3) 0.0272(14) Uani 1 1 d . . .
C9 C -0.0615(8) 0.5290(5) 0.2058(4) 0.0346(16) Uani 1 1 d . . .
H9 H -0.1454 0.4978 0.1765 0.042 Uiso 1 1 calc R U .
C10 C -0.0583(8) 0.5557(5) 0.2725(4) 0.0426(19) Uani 1 1 d . . .
H10 H -0.1400 0.5426 0.2884 0.051 Uiso 1 1 calc R U .
C11 C 0.0670(9) 0.6026(5) 0.3170(4) 0.0428(18) Uani 1 1 d . . .
H11 H 0.0676 0.6217 0.3622 0.051 Uiso 1 1 calc R U .
C12 C 0.0567(7) 0.5224(4) 0.1079(3) 0.0297(14) Uani 1 1 d . . .
C13 C 0.7673(10) 1.1017(6) 0.7128(5) 0.054(2) Uani 1 1 d . . .
H13 H 0.8669 1.1164 0.7259 0.065 Uiso 1 1 calc R U .
C14 C 0.6849(9) 1.1583(5) 0.7384(5) 0.052(2) Uani 1 1 d . . .
H14 H 0.7294 1.2092 0.7687 0.062 Uiso 1 1 calc R U .
C15 C 0.5347(9) 1.1394(5) 0.7191(4) 0.0386(17) Uani 1 1 d . . .
C16 C 0.4790(10) 1.0610(6) 0.6738(5) 0.062(3) Uani 1 1 d . . .
H16 H 0.3801 1.0456 0.6579 0.075 Uiso 1 1 calc R U .
C17 C 0.5665(10) 1.0063(6) 0.6523(6) 0.067(3) Uani 1 1 d . . .
H17 H 0.5247 0.9534 0.6246 0.080 Uiso 1 1 calc R U .
C18 C 0.4390(8) 1.1966(4) 0.7433(4) 0.0384(17) Uani 1 1 d . . .
C19 C 0.4776(8) 1.2553(4) 0.8046(4) 0.0350(16) Uani 1 1 d . . .
H19 H 0.5692 1.2615 0.8307 0.042 Uiso 1 1 calc R U .
C20 C 0.3821(8) 1.3059(4) 0.8285(4) 0.0330(15) Uani 1 1 d . . .
C21 C 0.2467(8) 1.2975(5) 0.7899(4) 0.0412(18) Uani 1 1 d . . .
H21 H 0.1825 1.3306 0.8055 0.049 Uiso 1 1 calc R U .
C22 C 0.2058(10) 1.2385(5) 0.7264(4) 0.050(2) Uani 1 1 d . . .
H22 H 0.1150 1.2334 0.7000 0.060 Uiso 1 1 calc R U .
C23 C 0.2994(9) 1.1889(5) 0.7038(4) 0.0439(19) Uani 1 1 d . . .
H23 H 0.2713 1.1499 0.6622 0.053 Uiso 1 1 calc R U .
C24 C 0.4249(8) 1.3689(4) 0.8950(4) 0.0320(15) Uani 1 1 d . . .
C25 C 1.2344(12) 0.7699(8) 0.6424(7) 0.082(4) Uani 1 1 d . . .
H25 H 1.2631 0.8074 0.6193 0.098 Uiso 1 1 calc R U .
C26 C 1.3393(11) 0.7342(8) 0.6752(7) 0.081(4) Uani 1 1 d . . .
H26 H 1.4350 0.7476 0.6731 0.097 Uiso 1 1 calc R U .
C27 C 1.3020(9) 0.6803(5) 0.7098(4) 0.0446(19) Uani 1 1 d . . .
C28 C 1.1591(10) 0.6630(6) 0.7097(5) 0.054(2) Uani 1 1 d . . .
H28 H 1.1275 0.6255 0.7322 0.065 Uiso 1 1 calc R U .
C29 C 1.0607(10) 0.7008(6) 0.6764(5) 0.055(2) Uani 1 1 d . . .
H29 H 0.9644 0.6889 0.6779 0.066 Uiso 1 1 calc R U .
C30 C 1.4122(9) 0.6437(5) 0.7473(4) 0.0434(18) Uani 1 1 d . . .
C31 C 1.3958(8) 0.6274(5) 0.8080(4) 0.0383(17) Uani 1 1 d . . .
H31 H 1.3145 0.6386 0.8243 0.046 Uiso 1 1 calc R U .
C32 C 1.4995(7) 0.5949(4) 0.8439(4) 0.0337(15) Uani 1 1 d . . .
C33 C 1.6205(9) 0.5783(6) 0.8195(5) 0.049(2) Uani 1 1 d . . .
H33 H 1.6911 0.5572 0.8434 0.059 Uiso 1 1 calc R U .
C34 C 1.6362(10) 0.5935(7) 0.7584(5) 0.063(3) Uani 1 1 d . . .
H34 H 1.7172 0.5821 0.7419 0.075 Uiso 1 1 calc R U .
C35 C 1.5326(11) 0.6251(6) 0.7230(5) 0.059(2) Uani 1 1 d . U .
H35 H 1.5434 0.6342 0.6823 0.071 Uiso 1 1 calc R U .
C36 C 1.4772(8) 0.5751(4) 0.9070(4) 0.0324(15) Uani 1 1 d . U .
H7A H 0.033(6) 0.369(2) 0.009(3) 0.039 Uiso 1 1 d D U .
H7B H 0.106(6) 0.3220(14) -0.044(3) 0.039 Uiso 1 1 d D U .
H8A H 0.230(8) 0.7043(19) 0.0595(13) 0.039 Uiso 1 1 d D U .
H8B H 0.205(8) 0.695(2) -0.0183(17) 0.039 Uiso 1 1 d D U .
O9 O 1.1591(15) 0.4668(8) 0.4407(7) 0.150(3) Uani 1 1 d D U .
C37 C 1.289(2) 0.5107(11) 0.4383(9) 0.150(3) Uani 1 1 d D U .
H37A H 1.2783 0.5318 0.3992 0.180 Uiso 1 1 calc R U .
H37B H 1.3606 0.4747 0.4359 0.180 Uiso 1 1 calc R U .
C38 C 1.333(2) 0.5789(11) 0.4983(9) 0.150(3) Uani 1 1 d D U .
H38A H 1.4206 0.6132 0.4971 0.180 Uiso 1 1 calc R U .
H38B H 1.2589 0.6135 0.5007 0.180 Uiso 1 1 calc R U .
O10 O 1.3548(15) 0.5489(8) 0.5555(7) 0.150(3) Uani 1 1 d D U .
C39 C 1.231(2) 0.4979(11) 0.5565(9) 0.150(3) Uani 1 1 d D U .
H39A H 1.1556 0.5307 0.5629 0.180 Uiso 1 1 calc R U .
H39B H 1.2490 0.4729 0.5933 0.180 Uiso 1 1 calc R U .
C40 C 1.186(2) 0.4340(11) 0.4951(9) 0.150(3) Uani 1 1 d D U .
H40A H 1.2602 0.4001 0.4900 0.180 Uiso 1 1 calc R U .
H40B H 1.0995 0.3981 0.4960 0.180 Uiso 1 1 calc R U .
O11 O 0.2841(19) 0.0783(10) -0.0735(9) 0.095(3) Uani 0.5 1 d D U P
C41 C 0.366(2) 0.1500(13) -0.0353(14) 0.095(3) Uani 0.5 1 d D U P
H41A H 0.4359 0.1677 -0.0594 0.114 Uiso 0.5 1 calc R U P
H41B H 0.4190 0.1398 0.0046 0.114 Uiso 0.5 1 calc R U P
C42 C 0.293(3) 0.2145(14) -0.0164(12) 0.095(3) Uani 0.5 1 d D U P
H42A H 0.2627 0.2090 0.0238 0.114 Uiso 0.5 1 calc R U P
H42B H 0.3629 0.2660 -0.0037 0.114 Uiso 0.5 1 calc R U P
O12 O 0.1789(19) 0.2254(10) -0.0577(9) 0.095(3) Uani 0.5 1 d D U P
C43 C 0.107(3) 0.1552(13) -0.1044(13) 0.095(3) Uani 0.5 1 d D U P
H43A H 0.0825 0.1691 -0.1464 0.114 Uiso 0.5 1 calc R U P
H43B H 0.0177 0.1386 -0.0920 0.114 Uiso 0.5 1 calc R U P
C44 C 0.174(3) 0.0880(14) -0.1152(13) 0.095(3) Uani 0.5 1 d D U P
H44A H 0.1000 0.0394 -0.1228 0.114 Uiso 0.5 1 calc R U P
H44B H 0.2032 0.0841 -0.1572 0.114 Uiso 0.5 1 calc R U P
O13 O 1.148(3) 0.7274(13) 0.8959(13) 0.129(4) Uani 0.5 1 d D U P
C45 C 1.219(3) 0.8060(17) 0.9166(17) 0.129(4) Uani 0.5 1 d D U P
H45A H 1.3165 0.8074 0.9099 0.155 Uiso 0.5 1 calc R U P
H45B H 1.2236 0.8285 0.9639 0.155 Uiso 0.5 1 calc R U P
C46 C 1.148(3) 0.8546(17) 0.8807(17) 0.129(4) Uani 0.5 1 d D U P
H46A H 1.1988 0.9119 0.8964 0.155 Uiso 0.5 1 calc R U P
H46B H 1.1490 0.8339 0.8337 0.155 Uiso 0.5 1 calc R U P
O14 O 1.008(2) 0.8517(13) 0.8883(12) 0.129(4) Uani 0.5 1 d D U P
C47 C 0.940(3) 0.7721(16) 0.8567(17) 0.129(4) Uani 0.5 1 d D U P
H47A H 0.9390 0.7608 0.8094 0.155 Uiso 0.5 1 calc R U P
H47B H 0.8414 0.7657 0.8618 0.155 Uiso 0.5 1 calc R U P
C48 C 1.008(3) 0.7156(16) 0.8822(19) 0.129(4) Uani 0.5 1 d D U P
H48A H 0.9765 0.7134 0.9229 0.155 Uiso 0.5 1 calc R U P
H48B H 0.9735 0.6610 0.8506 0.155 Uiso 0.5 1 calc R U P
O15 O 1.715(3) 1.0225(17) 0.8449(16) 0.173(5) Uani 0.5 1 d D U P
C49 C 1.583(4) 1.025(2) 0.858(2) 0.173(5) Uani 0.5 1 d D U P
H49A H 1.5142 1.0177 0.8166 0.207 Uiso 0.5 1 calc R U P
H49B H 1.5829 1.0792 0.8873 0.207 Uiso 0.5 1 calc R U P
C50 C 1.541(4) 0.963(2) 0.8880(18) 0.173(5) Uani 0.5 1 d D U P
H50A H 1.6132 0.9677 0.9277 0.207 Uiso 0.5 1 calc R U P
H50B H 1.4515 0.9717 0.9017 0.207 Uiso 0.5 1 calc R U P
O16 O 1.522(3) 0.8841(17) 0.8458(17) 0.173(5) Uani 0.5 1 d D U P
C51 C 1.618(4) 0.882(2) 0.808(2) 0.173(5) Uani 0.5 1 d D U P
H51A H 1.5664 0.8781 0.7628 0.207 Uiso 0.5 1 calc R U P
H51B H 1.6547 0.8303 0.8056 0.207 Uiso 0.5 1 calc R U P
C52 C 1.734(4) 0.945(2) 0.823(2) 0.173(5) Uani 0.5 1 d D U P
H52A H 1.8060 0.9338 0.8568 0.207 Uiso 0.5 1 calc R U P
H52B H 1.7731 0.9404 0.7835 0.207 Uiso 0.5 1 calc R U P
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
O6 Tb1 O2 151.9(2) 2_766 2_565
O6 Tb1 O1 84.5(2) 2_766 .
O2 Tb1 O1 88.17(18) 2_565 .
O6 Tb1 O4 79.1(2) 2_766 1_544
O2 Tb1 O4 92.67(18) 2_565 1_544
O1 Tb1 O4 146.5(2) . 1_544
O6 Tb1 O3 75.7(2) 2_766 2_676
O2 Tb1 O3 129.33(19) 2_565 2_676
O1 Tb1 O3 79.04(19) . 2_676
O4 Tb1 O3 123.78(18) 1_544 2_676
O6 Tb1 O5 122.79(18) 2_766 1_454
O2 Tb1 O5 79.45(18) 2_565 1_454
O1 Tb1 O5 138.28(19) . 1_454
O4 Tb1 O5 74.3(2) 1_544 1_454
O3 Tb1 O5 78.7(2) 2_676 1_454
O6 Tb1 O7 78.2(2) 2_766 .
O2 Tb1 O7 73.7(2) 2_565 .
O1 Tb1 O7 75.0(2) . .
O4 Tb1 O7 73.1(2) 1_544 .
O3 Tb1 O7 144.6(2) 2_676 .
O5 Tb1 O7 136.3(2) 1_454 .
O6 Tb1 O8 135.6(3) 2_766 .
O2 Tb1 O8 65.2(2) 2_565 .
O1 Tb1 O8 70.3(3) . .
O4 Tb1 O8 139.2(3) 1_544 .
O3 Tb1 O8 64.3(2) 2_676 .
O5 Tb1 O8 68.3(2) 1_454 .
O7 Tb1 O8 126.0(2) . .
Cu1 I1 Cu1 64.72(5) 2_776 .
Cu1 I1 Cu2 115.47(5) 2_776 .
Cu1 I1 Cu2 62.43(4) . .
Cu1 I1 Cu3 117.46(5) 2_776 .
Cu1 I1 Cu3 59.59(4) . .
Cu2 I1 Cu3 58.76(4) . .
Cu2 I2 Cu4 59.58(4) . .
Cu2 I2 Cu1 63.43(4) . .
Cu4 I2 Cu1 60.30(4) . .
Cu3 I3 Cu1 63.30(5) . .
Cu3 I3 Cu4 60.01(5) . .
Cu1 I3 Cu4 60.02(5) . .
Cu4 I4 Cu3 60.27(4) . .
Cu4 I4 Cu2 59.47(4) . .
Cu3 I4 Cu2 60.91(5) . .
I1 Cu1 I3 106.97(5) 2_776 .
I1 Cu1 I1 115.28(5) 2_776 .
I3 Cu1 I1 111.67(5) . .
I1 Cu1 I2 99.57(5) 2_776 .
I3 Cu1 I2 116.45(5) . .
I1 Cu1 I2 106.60(5) . .
I1 Cu1 Cu4 135.91(5) 2_776 .
I3 Cu1 Cu4 61.11(5) . .
I1 Cu1 Cu4 108.16(5) . .
I2 Cu1 Cu4 59.70(4) . .
I1 Cu1 Cu3 153.34(6) 2_776 .
I3 Cu1 Cu3 55.79(4) . .
I1 Cu1 Cu3 62.86(5) . .
I2 Cu1 Cu3 106.41(5) . .
Cu4 Cu1 Cu3 58.04(5) . .
I1 Cu1 Cu2 145.78(6) 2_776 .
I3 Cu1 Cu2 105.89(6) . .
I1 Cu1 Cu2 59.21(4) . .
I2 Cu1 Cu2 56.56(4) . .
Cu4 Cu1 Cu2 57.17(5) . .
Cu3 Cu1 Cu2 58.81(5) . .
I1 Cu1 Cu1 57.87(4) 2_776 2_776
I3 Cu1 Cu1 128.17(7) . 2_776
I1 Cu1 Cu1 57.41(5) . 2_776
I2 Cu1 Cu1 114.99(7) . 2_776
Cu4 Cu1 Cu1 163.99(7) . 2_776
Cu3 Cu1 Cu1 113.92(7) . 2_776
Cu2 Cu1 Cu1 106.93(7) . 2_776
N1 Cu2 I2 111.6(2) . .
N1 Cu2 Cu4 143.9(2) . .
I2 Cu2 Cu4 61.92(4) . .
N1 Cu2 I4 100.3(2) . .
I2 Cu2 I4 113.86(5) . .
Cu4 Cu2 I4 58.53(4) . .
N1 Cu2 I1 105.9(2) . .
I2 Cu2 I1 108.76(5) . .
Cu4 Cu2 I1 109.74(6) . .
I4 Cu2 I1 115.90(5) . .
N1 Cu2 Cu3 138.3(2) . .
I2 Cu2 Cu3 109.99(5) . .
Cu4 Cu2 Cu3 59.22(5) . .
I4 Cu2 Cu3 58.81(5) . .
I1 Cu2 Cu3 62.86(5) . .
N1 Cu2 Cu1 151.6(2) . .
I2 Cu2 Cu1 60.00(4) . .
Cu4 Cu2 Cu1 59.88(5) . .
I4 Cu2 Cu1 107.87(5) . .
I1 Cu2 Cu1 58.36(4) . .
Cu3 Cu2 Cu1 59.64(5) . .
N2 Cu3 I3 112.8(2) . .
N2 Cu3 Cu4 158.8(3) . .
I3 Cu3 Cu4 63.83(5) . .
N2 Cu3 I4 109.0(2) . .
I3 Cu3 I4 113.98(6) . .
Cu4 Cu3 I4 58.91(4) . .
N2 Cu3 Cu2 133.5(2) . .
I3 Cu3 Cu2 112.44(6) . .
Cu4 Cu3 Cu2 58.84(5) . .
I4 Cu3 Cu2 60.28(5) . .
N2 Cu3 Cu1 138.3(3) . .
I3 Cu3 Cu1 60.90(4) . .
Cu4 Cu3 Cu1 60.44(5) . .
I4 Cu3 Cu1 110.61(5) . .
Cu2 Cu3 Cu1 61.54(5) . .
N2 Cu3 I1 94.9(3) . .
I3 Cu3 I1 111.47(6) . .
Cu4 Cu3 I1 105.84(6) . .
I4 Cu3 I1 113.20(6) . .
Cu2 Cu3 I1 58.38(4) . .
Cu1 Cu3 I1 57.55(4) . .
N3 Cu4 I4 116.1(2) . .
N3 Cu4 Cu2 151.3(2) . .
I4 Cu4 Cu2 62.00(4) . .
N3 Cu4 Cu3 145.1(2) . .
I4 Cu4 Cu3 60.82(5) . .
Cu2 Cu4 Cu3 61.94(5) . .
N3 Cu4 I2 103.2(2) . .
I4 Cu4 I2 113.90(6) . .
Cu2 Cu4 I2 58.51(4) . .
Cu3 Cu4 I2 109.44(6) . .
N3 Cu4 Cu1 130.4(2) . .
I4 Cu4 Cu1 113.12(5) . .
Cu2 Cu4 Cu1 62.95(5) . .
Cu3 Cu4 Cu1 61.52(5) . .
I2 Cu4 Cu1 60.00(4) . .
N3 Cu4 I3 99.0(2) . .
I4 Cu4 I3 109.08(5) . .
Cu2 Cu4 I3 108.67(5) . .
Cu3 Cu4 I3 56.16(4) . .
I2 Cu4 I3 114.68(5) . .
Cu1 Cu4 I3 58.88(4) . .
C12 O1 Tb1 143.1(5) . .
C12 O2 Tb1 148.1(5) . 2_565
C24 O3 Tb1 136.9(5) . 2_676
C24 O4 Tb1 145.9(5) . 1_566
C36 O5 Tb1 121.0(5) . 1_656
C36 O6 Tb1 167.3(5) . 2_766
Tb1 O7 H7A 131.3(17) . .
Tb1 O7 H7B 131.7(18) . .
H7A O7 H7B 97.0(15) . .
Tb1 O8 H8A 122.5(19) . .
Tb1 O8 H8B 122.8(19) . .
H8A O8 H8B 106(2) . .
C5 N1 C1 116.8(7) . .
C5 N1 Cu2 123.1(6) . .
C1 N1 Cu2 120.1(5) . .
C13 N2 C17 117.2(7) . .
C13 N2 Cu3 126.1(6) . .
C17 N2 Cu3 116.4(5) . .
C25 N3 C29 117.7(8) . .
C25 N3 Cu4 118.5(6) . .
C29 N3 Cu4 123.5(6) . .
N1 C1 C2 123.3(8) . .
N1 C1 H1 118.3 . .
C2 C1 H1 118.3 . .
C1 C2 C3 120.9(8) . .
C1 C2 H2 119.6 . .
C3 C2 H2 119.6 . .
C2 C3 C4 115.8(7) . .
C2 C3 C6 122.5(7) . .
C4 C3 C6 121.8(7) . .
C5 C4 C3 119.6(7) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
N1 C5 C4 123.6(8) . .
N1 C5 H5 118.2 . .
C4 C5 H5 118.2 . .
C7 C6 C11 119.0(7) . .
C7 C6 C3 120.7(7) . .
C11 C6 C3 120.3(7) . .
C6 C7 C8 120.6(7) . .
C6 C7 H7 119.7 . .
C8 C7 H7 119.7 . .
C9 C8 C7 119.4(6) . .
C9 C8 C12 120.6(6) . .
C7 C8 C12 120.0(6) . .
C10 C9 C8 120.2(7) . .
C10 C9 H9 119.9 . .
C8 C9 H9 119.9 . .
C9 C10 C11 120.4(7) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C10 C11 C6 120.5(7) . .
C10 C11 H11 119.8 . .
C6 C11 H11 119.8 . .
O1 C12 O2 124.1(6) . .
O1 C12 C8 118.1(6) . .
O2 C12 C8 117.8(6) . .
N2 C13 C14 123.2(8) . .
N2 C13 H13 118.4 . .
C14 C13 H13 118.4 . .
C13 C14 C15 120.3(8) . .
C13 C14 H14 119.9 . .
C15 C14 H14 119.9 . .
C16 C15 C14 115.2(7) . .
C16 C15 C18 121.1(7) . .
C14 C15 C18 123.8(7) . .
C17 C16 C15 121.7(9) . .
C17 C16 H16 119.2 . .
C15 C16 H16 119.2 . .
N2 C17 C16 122.3(8) . .
N2 C17 H17 118.8 . .
C16 C17 H17 118.8 . .
C19 C18 C23 118.3(7) . .
C19 C18 C15 122.3(7) . .
C23 C18 C15 119.3(6) . .
C18 C19 C20 121.6(7) . .
C18 C19 H19 119.2 . .
C20 C19 H19 119.2 . .
C21 C20 C19 119.5(7) . .
C21 C20 C24 119.4(6) . .
C19 C20 C24 121.1(6) . .
C20 C21 C22 119.7(7) . .
C20 C21 H21 120.1 . .
C22 C21 H21 120.1 . .
C23 C22 C21 120.2(8) . .
C23 C22 H22 119.9 . .
C21 C22 H22 119.9 . .
C22 C23 C18 120.6(7) . .
C22 C23 H23 119.7 . .
C18 C23 H23 119.7 . .
O4 C24 O3 125.2(6) . .
O4 C24 C20 116.6(6) . .
O3 C24 C20 118.2(6) . .
N3 C25 C26 123.0(10) . .
N3 C25 H25 118.5 . .
C26 C25 H25 118.5 . .
C27 C26 C25 120.2(10) . .
C27 C26 H26 119.9 . .
C25 C26 H26 119.9 . .
C26 C27 C28 116.3(8) . .
C26 C27 C30 121.3(8) . .
C28 C27 C30 122.4(8) . .
C27 C28 C29 120.6(8) . .
C27 C28 H28 119.7 . .
C29 C28 H28 119.7 . .
N3 C29 C28 122.2(9) . .
N3 C29 H29 118.9 . .
C28 C29 H29 118.9 . .
C35 C30 C31 118.9(8) . .
C35 C30 C27 120.6(8) . .
C31 C30 C27 120.6(7) . .
C32 C31 C30 120.9(7) . .
C32 C31 H31 119.5 . .
C30 C31 H31 119.5 . .
C33 C32 C31 119.4(8) . .
C33 C32 C36 120.6(7) . .
C31 C32 C36 120.0(7) . .
C32 C33 C34 119.7(8) . .
C32 C33 H33 120.1 . .
C34 C33 H33 120.1 . .
C35 C34 C33 120.4(8) . .
C35 C34 H34 119.8 . .
C33 C34 H34 119.8 . .
C34 C35 C30 120.6(10) . .
C34 C35 H35 119.7 . .
C30 C35 H35 119.7 . .
O6 C36 O5 124.1(7) . .
O6 C36 C32 117.9(6) . .
O5 C36 C32 118.0(6) . .
C37 O9 C40 106.6(15) . .
O9 C37 C38 107.2(15) . .
O9 C37 H37A 110.3 . .
C38 C37 H37A 110.3 . .
O9 C37 H37B 110.3 . .
C38 C37 H37B 110.3 . .
H37A C37 H37B 108.5 . .
O10 C38 C37 110.8(15) . .
O10 C38 H38A 109.5 . .
C37 C38 H38A 109.5 . .
O10 C38 H38B 109.5 . .
C37 C38 H38B 109.5 . .
H38A C38 H38B 108.1 . .
C39 O10 C38 109.8(15) . .
O10 C39 C40 109.4(15) . .
O10 C39 H39A 109.8 . .
C40 C39 H39A 109.8 . .
O10 C39 H39B 109.8 . .
C40 C39 H39B 109.8 . .
H39A C39 H39B 108.2 . .
O9 C40 C39 111.9(15) . .
O9 C40 H40A 109.2 . .
C39 C40 H40A 109.2 . .
O9 C40 H40B 109.2 . .
C39 C40 H40B 109.2 . .
H40A C40 H40B 107.9 . .
C44 O11 C41 113.8(17) . .
O11 C41 C42 115.3(19) . .
O11 C41 H41A 108.4 . .
C42 C41 H41A 108.4 . .
O11 C41 H41B 108.4 . .
C42 C41 H41B 108.4 . .
H41A C41 H41B 107.5 . .
O12 C42 C41 121.5(19) . .
O12 C42 H42A 107.0 . .
C41 C42 H42A 107.0 . .
O12 C42 H42B 107.0 . .
C41 C42 H42B 107.0 . .
H42A C42 H42B 106.7 . .
C42 O12 C43 114.6(16) . .
O12 C43 C44 117.9(19) . .
O12 C43 H43A 107.8 . .
C44 C43 H43A 107.8 . .
O12 C43 H43B 107.8 . .
C44 C43 H43B 107.8 . .
H43A C43 H43B 107.2 . .
O11 C44 C43 124(2) . .
O11 C44 H44A 106.3 . .
C43 C44 H44A 106.3 . .
O11 C44 H44B 106.3 . .
C43 C44 H44B 106.3 . .
H44A C44 H44B 106.4 . .
C48 O13 C45 118(2) . .
O13 C45 C46 110(2) . .
O13 C45 H45A 109.8 . .
C46 C45 H45A 109.8 . .
O13 C45 H45B 109.8 . .
C46 C45 H45B 109.8 . .
H45A C45 H45B 108.2 . .
O14 C46 C45 111(2) . .
O14 C46 H46A 109.5 . .
C45 C46 H46A 109.5 . .
O14 C46 H46B 109.5 . .
C45 C46 H46B 109.5 . .
H46A C46 H46B 108.1 . .
C47 O14 C46 106(2) . .
O14 C47 C48 111(2) . .
O14 C47 H47A 109.4 . .
C48 C47 H47A 109.4 . .
O14 C47 H47B 109.4 . .
C48 C47 H47B 109.4 . .
H47A C47 H47B 108.0 . .
O13 C48 C47 119(2) . .
O13 C48 H48A 107.6 . .
C47 C48 H48A 107.6 . .
O13 C48 H48B 107.6 . .
C47 C48 H48B 107.6 . .
H48A C48 H48B 107.0 . .
C52 O15 C49 111(2) . .
O15 C49 C50 112(2) . .
O15 C49 H49A 109.1 . .
C50 C49 H49A 109.1 . .
O15 C49 H49B 109.1 . .
C50 C49 H49B 109.1 . .
H49A C49 H49B 107.9 . .
O16 C50 C49 112(2) . .
O16 C50 H50A 109.2 . .
C49 C50 H50A 109.2 . .
O16 C50 H50B 109.2 . .
C49 C50 H50B 109.2 . .
H50A C50 H50B 107.9 . .
C51 O16 C50 109(2) . .
O16 C51 C52 121(3) . .
O16 C51 H51A 107.1 . .
C52 C51 H51A 107.1 . .
O16 C51 H51B 107.1 . .
C52 C51 H51B 107.1 . .
H51A C51 H51B 106.8 . .
O15 C52 C51 119(2) . .
O15 C52 H52A 107.6 . .
C51 C52 H52A 107.6 . .
O15 C52 H52B 107.6 . .
C51 C52 H52B 107.6 . .
H52A C52 H52B 107.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Tb1 O6 2.294(5) 2_766
Tb1 O2 2.311(5) 2_565
Tb1 O1 2.331(5) .
Tb1 O4 2.332(5) 1_544
Tb1 O3 2.343(5) 2_676
Tb1 O5 2.365(5) 1_454
Tb1 O7 2.454(6) .
Tb1 O8 2.651(9) .
I1 Cu1 2.6853(15) 2_776
I1 Cu1 2.6992(14) .
I1 Cu2 2.7238(14) .
I1 Cu3 2.8465(19) .
I2 Cu2 2.6222(14) .
I2 Cu4 2.7131(15) .
I2 Cu1 2.7214(15) .
I3 Cu3 2.5534(16) .
I3 Cu1 2.6978(15) .
I3 Cu4 2.7591(18) .
I4 Cu4 2.6257(14) .
I4 Cu3 2.6771(17) .
I4 Cu2 2.7180(15) .
Cu1 I1 2.6853(15) 2_776
Cu1 Cu4 2.7296(18) .
Cu1 Cu3 2.7584(19) .
Cu1 Cu2 2.8105(19) .
Cu1 Cu1 2.882(2) 2_776
Cu2 N1 2.031(6) .
Cu2 Cu4 2.6518(18) .
Cu2 Cu3 2.7348(19) .
Cu3 N2 2.013(6) .
Cu3 Cu4 2.6625(17) .
Cu4 N3 2.036(7) .
O1 C12 1.252(8) .
O2 C12 1.264(8) .
O2 Tb1 2.311(5) 2_565
O3 C24 1.262(9) .
O3 Tb1 2.343(5) 2_676
O4 C24 1.259(8) .
O4 Tb1 2.332(5) 1_566
O5 C36 1.258(9) .
O5 Tb1 2.365(5) 1_656
O6 C36 1.254(9) .
O6 Tb1 2.294(5) 2_766
O7 H7A 1.033(16) .
O7 H7B 1.031(16) .
O8 H8A 0.987(18) .
O8 H8B 0.994(18) .
N1 C5 1.317(10) .
N1 C1 1.330(11) .
N2 C13 1.343(11) .
N2 C17 1.344(12) .
N3 C25 1.296(13) .
N3 C29 1.316(12) .
C1 C2 1.361(11) .
C1 H1 0.9300 .
C2 C3 1.377(10) .
C2 H2 0.9300 .
C3 C4 1.390(11) .
C3 C6 1.490(10) .
C4 C5 1.382(11) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.384(10) .
C6 C11 1.399(11) .
C7 C8 1.403(9) .
C7 H7 0.9300 .
C8 C9 1.401(10) .
C8 C12 1.500(9) .
C9 C10 1.365(11) .
C9 H9 0.9300 .
C10 C11 1.396(11) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C13 C14 1.383(12) .
C13 H13 0.9300 .
C14 C15 1.400(12) .
C14 H14 0.9300 .
C15 C16 1.398(11) .
C15 C18 1.476(10) .
C16 C17 1.371(12) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.379(10) .
C18 C23 1.419(11) .
C19 C20 1.403(10) .
C19 H19 0.9300 .
C20 C21 1.377(10) .
C20 C24 1.490(9) .
C21 C22 1.415(11) .
C21 H21 0.9300 .
C22 C23 1.369(11) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C25 C26 1.400(14) .
C25 H25 0.9300 .
C26 C27 1.348(13) .
C26 H26 0.9300 .
C27 C28 1.367(12) .
C27 C30 1.492(11) .
C28 C29 1.386(12) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C35 1.387(13) .
C30 C31 1.407(11) .
C31 C32 1.392(10) .
C31 H31 0.9300 .
C32 C33 1.386(10) .
C32 C36 1.495(11) .
C33 C34 1.407(12) .
C33 H33 0.9300 .
C34 C35 1.376(13) .
C34 H34 0.9300 .
C35 H35 0.9300 .
O9 C37 1.383(13) .
O9 C40 1.389(13) .
C37 C38 1.441(14) .
C37 H37A 0.9700 .
C37 H37B 0.9700 .
C38 O10 1.413(13) .
C38 H38A 0.9700 .
C38 H38B 0.9700 .
O10 C39 1.383(13) .
C39 C40 1.423(14) .
C39 H39A 0.9700 .
C39 H39B 0.9700 .
C40 H40A 0.9700 .
C40 H40B 0.9700 .
O11 C44 1.307(18) .
O11 C41 1.335(17) .
C41 C42 1.376(19) .
C41 H41A 0.9700 .
C41 H41B 0.9700 .
C42 O12 1.339(18) .
C42 H42A 0.9700 .
C42 H42B 0.9700 .
O12 C43 1.348(17) .
C43 C44 1.356(19) .
C43 H43A 0.9700 .
C43 H43B 0.9700 .
C44 H44A 0.9700 .
C44 H44B 0.9700 .
O13 C48 1.304(19) .
O13 C45 1.335(18) .
C45 C46 1.40(2) .
C45 H45A 0.9700 .
C45 H45B 0.9700 .
C46 O14 1.386(19) .
C46 H46A 0.9700 .
C46 H46B 0.9700 .
O14 C47 1.358(19) .
C47 C48 1.37(2) .
C47 H47A 0.9700 .
C47 H47B 0.9700 .
C48 H48A 0.9700 .
C48 H48B 0.9700 .
O15 C52 1.320(19) .
O15 C49 1.351(19) .
C49 C50 1.40(2) .
C49 H49A 0.9700 .
C49 H49B 0.9700 .
C50 O16 1.373(19) .
C50 H50A 0.9700 .
C50 H50B 0.9700 .
O16 C51 1.328(19) .
C51 C52 1.36(2) .
C51 H51A 0.9700 .
C51 H51B 0.9700 .
C52 H52A 0.9700 .
C52 H52B 0.9700 .
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
O7 H7A O2 1.033(16) 2.39(4) 3.031(8) 119(2) .
O7 H7A O8 1.033(16) 2.22(5) 3.075(11) 139(6) 2_565
O7 H7B O12 1.031(16) 1.82(5) 2.739(17) 146(6) .
O8 H8B O13 0.994(18) 2.02(4) 2.98(3) 160(6) 1_454
