#------------------------------------------------------------------------------
#$Date: 2021-09-06 14:08:13 +0300 (Mon, 06 Sep 2021) $
#$Revision: 268750 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/78/7707882.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_7707882
loop_
_publ_author_name
'Gao, Wei'
'Wei, Han'
'Wang, Cui-Li'
'Liu, Jie-Ping'
'Zhang, Xiu-Mei'
_publ_section_title
;
 Multifunctional Zn-Ln (Ln = Eu and Tb) heterometallic metal-organic
 frameworks with highly efficient I₂ capture, dye adsorption,
 luminescence sensing and white-light emission.
;
_journal_issue                   33
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11619
_journal_page_last               11630
_journal_paper_doi               10.1039/d1dt01968f
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C56 H63 Tb2 N21 O24 Zn3, 4(C4 H9 N O)'
_chemical_formula_sum            'C72 H99 N25 O28 Tb2 Zn3'
_chemical_formula_weight         2276.71
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2021-06-09 deposited with the CCDC.	2021-07-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.6906(14)
_cell_length_b                   21.4770(18)
_cell_length_c                   27.783(2)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.72
_cell_measurement_theta_min      2.18
_cell_volume                     9362.5(13)
_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-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0703
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            46720
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.391
_diffrn_reflns_theta_min         2.176
_exptl_absorpt_coefficient_mu    2.336
_exptl_absorpt_correction_T_max  0.721
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.615
_exptl_crystal_description       block
_exptl_crystal_F_000             4600
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.150
_refine_diff_density_max         1.727
_refine_diff_density_min         -1.259
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details
; 
 Flack x determined using 5917 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.004(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1216
_refine_ls_number_reflns         18935
_refine_ls_number_restraints     1925
_refine_ls_restrained_S_all      0.940
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0502
_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)+(0.0891P)²+7.0420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1291
_refine_ls_wR_factor_ref         0.1414
_reflns_Friedel_coverage         0.833
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.982
_reflns_number_gt                15602
_reflns_number_total             18935
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt01968f2.cif
_cod_data_source_block           gw_38_0m_a
_cod_depositor_comments
'Adding full bibliography for 7707881--7707882.cif.'
_cod_original_cell_volume        9362.5(14)
_cod_database_code               7707882
_shelx_shelxl_version_number     2016/6
_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. 
;
_shelx_estimated_absorpt_t_min   0.692
_shelx_estimated_absorpt_t_max   0.721
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb2 Tb -0.01548(3) 0.80123(2) 0.10746(2) 0.02566(12) Uani 1 1 d . U . . .
H1O H -0.042(5) 0.830(2) 0.051(3) 0.031 Uiso 1 1 d D U . . .
Tb1 Tb 0.51221(3) 0.70829(2) 0.59062(2) 0.02790(13) Uani 1 1 d . U . . .
H2O H -0.079(3) 0.886(4) 0.027(4) 0.033 Uiso 1 1 d D U . . .
Zn3 Zn 0.13261(8) 0.66135(5) 0.05733(4) 0.0263(3) Uani 1 1 d . U . . .
H3O H 0.505(6) 0.4218(10) 0.276(2) 0.032 Uiso 1 1 d D U . . .
Zn1 Zn 0.85458(7) 0.66111(5) 0.45561(4) 0.0273(3) Uani 1 1 d . U . . .
H4O H 0.521(5) 0.357(2) 0.295(2) 0.033 Uiso 1 1 d D U . . .
Zn2 Zn 0.49441(9) 0.45904(7) 0.23821(6) 0.0468(4) Uani 1 1 d D U . . .
O1 O -0.3810(4) 0.6854(3) -0.0685(3) 0.0319(16) Uani 1 1 d . U . . .
O2 O -0.3178(5) 0.7651(3) -0.0304(3) 0.042(2) Uani 1 1 d . U . . .
O1S O 0.2812(10) 0.7732(10) 0.3626(8) 0.158(7) Uani 1 1 d D U . . .
O3 O -0.1486(6) 0.8487(5) 0.1066(4) 0.061(3) Uani 1 1 d . U . . .
O2S O 0.5514(11) 0.6566(9) 0.0461(6) 0.133(6) Uani 1 1 d D U . . .
O4 O -0.0275(6) 0.8679(4) 0.0364(3) 0.049(2) Uani 1 1 d D U . . .
O3S O 0.3829(13) 0.2996(8) 0.2325(9) 0.165(8) Uani 1 1 d D U . . .
O5 O 0.0278(7) 0.8929(4) 0.1442(3) 0.055(2) Uani 1 1 d . U . . .
O4S O 0.6180(15) 0.3354(11) 0.3171(13) 0.255(14) Uani 1 1 d D U . . .
O6 O -0.0342(5) 0.7295(3) 0.0462(3) 0.0361(18) Uani 1 1 d . U . . .
H6O H 0.648(7) 0.676(5) 0.549(2) 0.043 Uiso 1 1 d D U . . .
O7 O 0.0188(5) 0.6353(4) 0.0389(3) 0.0443(19) Uani 1 1 d . U . . .
O8 O 0.0802(6) 0.7368(4) 0.1473(3) 0.047(2) Uani 1 1 d . U . . .
O9 O 0.1524(6) 0.6521(4) 0.1258(3) 0.047(2) Uani 1 1 d . U . . .
O10 O 0.0828(5) 0.7006(4) 0.3733(3) 0.0415(19) Uani 1 1 d . U . . .
O11 O 0.0615(5) 0.7818(4) 0.3266(3) 0.0389(19) Uani 1 1 d . U . . .
O12 O 0.4679(8) 0.4326(5) 0.1729(4) 0.077(3) Uani 1 1 d . U . . .
O13 O 0.8967(6) 0.7168(4) 0.1398(3) 0.048(2) Uani 1 1 d . U . . .
O14 O 0.9315(5) 0.7893(4) 0.1908(3) 0.0400(18) Uani 1 1 d . U . . .
O15 O 0.9045(5) 0.7374(4) 0.3679(3) 0.043(2) Uani 1 1 d . U . . .
O16 O 0.8335(6) 0.6527(4) 0.3871(3) 0.051(2) Uani 1 1 d . U . . .
O17 O 0.8804(5) 0.8151(4) 0.4451(3) 0.041(2) Uani 1 1 d . U . . .
O18 O 0.8032(5) 0.7380(3) 0.4775(3) 0.041(2) Uani 1 1 d . U . . .
O19 O 0.5102(5) 0.7843(3) 0.5320(3) 0.0373(16) Uani 1 1 d . U . . .
O20 O 0.4632(5) 0.8797(4) 0.5282(3) 0.048(2) Uani 1 1 d . U . . .
O21 O 0.6607(5) 0.6965(4) 0.5785(3) 0.047(2) Uani 1 1 d D U . . .
O22 O 0.5009(7) 0.6083(4) 0.6204(4) 0.066(3) Uani 1 1 d . U . . .
O23 O 0.5382(7) 0.6513(6) 0.5183(4) 0.080(3) Uani 1 1 d . U . . .
O24 O 0.4908(7) 0.3788(5) 0.2703(5) 0.079(3) Uani 1 1 d D U . . .
N1 N -0.2845(6) 0.4640(4) -0.0284(4) 0.034(2) Uani 1 1 d . U . . .
N2 N -0.2794(6) 0.4047(4) -0.0153(4) 0.035(2) Uani 1 1 d . U . . .
N1S N 0.3892(13) 0.7300(11) 0.3201(7) 0.139(7) Uani 1 1 d D U . . .
N3 N -0.2264(7) 0.3987(5) 0.0224(5) 0.051(3) Uani 1 1 d . U . . .
N2S N 0.5613(19) 0.6764(14) 0.1297(8) 0.199(10) Uani 1 1 d D U . . .
N4 N -0.1942(8) 0.4549(5) 0.0314(5) 0.057(3) Uani 1 1 d . U . . .
N3S N 0.2760(16) 0.3413(12) 0.1887(13) 0.195(10) Uani 1 1 d D U . . .
N5 N -0.2704(10) 0.8994(10) 0.1003(6) 0.109(5) Uani 1 1 d . U . . .
N4S N 0.6894(18) 0.4114(15) 0.3490(10) 0.195(10) Uani 1 1 d D U . . .
N6 N 0.0147(15) 0.9912(7) 0.1651(8) 0.128(6) Uani 1 1 d . U . . .
N7 N 0.3283(8) 0.5588(7) 0.3191(4) 0.071(4) Uani 1 1 d . U . . .
N8 N 0.3929(9) 0.5179(7) 0.3122(5) 0.075(4) Uani 1 1 d . U . . .
N9 N 0.4021(7) 0.5110(6) 0.2664(4) 0.049(3) Uani 1 1 d . U . . .
N10 N 0.3451(7) 0.5432(5) 0.2415(4) 0.045(3) Uani 1 1 d . U . . .
N11 N 0.5292(13) 0.4565(10) 0.1028(7) 0.121(6) Uani 1 1 d . U . . .
N12 N 0.7950(6) 1.0361(4) 0.4673(4) 0.038(2) Uani 1 1 d . U . . .
N13 N 0.7859(6) 1.0984(4) 0.4688(3) 0.033(2) Uani 1 1 d . U . . .
N14 N 0.7087(7) 1.1128(5) 0.4845(4) 0.047(3) Uani 1 1 d . U . . .
N15 N 0.6673(6) 1.0605(4) 0.4935(4) 0.044(3) Uani 1 1 d . U . . .
N16 N 0.5141(10) 0.5084(5) 0.6396(4) 0.067(3) Uani 1 1 d . U . . .
N17 N 0.5638(14) 0.6216(10) 0.4411(7) 0.120(6) Uani 1 1 d . U . . .
C1 C -0.2075(15) 0.9609(12) 0.1135(8) 0.119(6) Uani 1 1 d . U . . .
H1A H -0.234294 0.985716 0.137954 0.178 Uiso 1 1 calc R U . . .
H1B H -0.199086 0.985570 0.085148 0.178 Uiso 1 1 calc R U . . .
H1C H -0.153460 0.946190 0.125062 0.178 Uiso 1 1 calc R U . . .
C2 C -0.3584(12) 0.9117(12) 0.0932(7) 0.112(6) Uani 1 1 d . U . . .
H2A H -0.390240 0.873910 0.097582 0.168 Uiso 1 1 calc DR U . . .
H2B H -0.367295 0.927160 0.061230 0.168 Uiso 1 1 calc R U . . .
H2C H -0.377145 0.942162 0.116170 0.168 Uiso 1 1 calc R U . . .
C1S C 0.3587(18) 0.6864(13) 0.4022(9) 0.158(8) Uani 1 1 d D U . . .
H1SA H 0.313687 0.685319 0.425648 0.236 Uiso 1 1 calc R U . . .
H1SB H 0.411315 0.697040 0.417788 0.236 Uiso 1 1 calc R U . . .
H1SC H 0.363944 0.646223 0.387373 0.236 Uiso 1 1 calc R U . . .
C3 C -0.2244(11) 0.8557(11) 0.1019(6) 0.090(4) Uani 1 1 d . U . . .
C2S C 0.3379(14) 0.7353(10) 0.3637(7) 0.110(5) Uani 1 1 d D U . . .
C4 C -0.2817(13) 0.7981(12) 0.0917(7) 0.109(5) Uani 1 1 d . U . . .
H4A H -0.320573 0.807533 0.066023 0.164 Uiso 1 1 calc DR U . . .
H4B H -0.313300 0.787697 0.120169 0.164 Uiso 1 1 calc R U . . .
H4C H -0.246599 0.763399 0.082592 0.164 Uiso 1 1 calc R U . . .
C3S C 0.4625(15) 0.6862(12) 0.3166(9) 0.141(6) Uani 1 1 d D U . . .
H3SA H 0.450884 0.655534 0.292381 0.211 Uiso 1 1 calc R U . . .
H3SB H 0.470749 0.665950 0.347090 0.211 Uiso 1 1 calc R U . . .
H3SC H 0.513036 0.708891 0.308210 0.211 Uiso 1 1 calc R U . . .
C5 C 0.0181(17) 0.9376(9) 0.1701(9) 0.109(5) Uani 1 1 d . U . . .
C4S C 0.3579(15) 0.7661(11) 0.2778(8) 0.122(6) Uani 1 1 d D U . . .
H4SA H 0.397854 0.762101 0.251825 0.183 Uiso 1 1 calc R U . . .
H4SB H 0.352337 0.809138 0.286479 0.183 Uiso 1 1 calc R U . . .
H4SC H 0.303524 0.750130 0.267954 0.183 Uiso 1 1 calc R U . . .
C6 C -0.0010(17) 0.9292(12) 0.2284(8) 0.140(7) Uani 1 1 d . U . . .
H6A H -0.044729 0.957884 0.238068 0.210 Uiso 1 1 calc R U . . .
H6B H 0.050123 0.937525 0.246233 0.210 Uiso 1 1 calc R U . . .
H6C H -0.019531 0.887389 0.234642 0.210 Uiso 1 1 calc R U . . .
C5S C 0.5247(19) 0.6817(14) 0.0818(9) 0.169(7) Uani 1 1 d D U . . .
C7 C 0.0064(18) 1.0463(9) 0.1936(10) 0.139(7) Uani 1 1 d . U . . .
H7A H -0.002950 1.081469 0.172936 0.209 Uiso 1 1 calc R U . . .
H7B H 0.057553 1.052574 0.211889 0.209 Uiso 1 1 calc R U . . .
H7C H -0.041103 1.041832 0.215134 0.209 Uiso 1 1 calc R U . . .
C6S C 0.4339(18) 0.7069(15) 0.0917(12) 0.185(8) Uani 1 1 d D U . . .
H6SA H 0.413032 0.689803 0.121399 0.277 Uiso 1 1 calc DR U . . .
H6SB H 0.396753 0.695039 0.065875 0.277 Uiso 1 1 calc R U . . .
H6SC H 0.435770 0.751470 0.094077 0.277 Uiso 1 1 calc R U . . .
C8 C 0.0346(18) 1.0010(11) 0.1075(10) 0.136(7) Uani 1 1 d . U . . .
H8A H 0.029873 1.044396 0.099593 0.204 Uiso 1 1 calc R U . . .
H8B H -0.005705 0.977623 0.088831 0.204 Uiso 1 1 calc R U . . .
H8C H 0.091243 0.986807 0.100480 0.204 Uiso 1 1 calc R U . . .
C7S C 0.517(2) 0.7018(13) 0.1719(9) 0.178(8) Uani 1 1 d D U . . .
H7SA H 0.557565 0.709266 0.197200 0.267 Uiso 1 1 calc R U . . .
H7SB H 0.475026 0.672592 0.182806 0.267 Uiso 1 1 calc DR U . . .
H7SC H 0.489755 0.740283 0.163402 0.267 Uiso 1 1 calc DR U . . .
C9 C -0.3261(6) 0.7085(5) -0.0418(4) 0.0299(18) Uani 1 1 d . U . . .
C8S C 0.6423(17) 0.6470(14) 0.1139(11) 0.161(7) Uani 1 1 d D U . . .
H8SA H 0.651716 0.609528 0.131951 0.241 Uiso 1 1 calc R U . . .
H8SB H 0.688735 0.675310 0.119263 0.241 Uiso 1 1 calc R U . . .
H8SC H 0.638916 0.637178 0.080233 0.241 Uiso 1 1 calc R U . . .
C10 C -0.2304(7) 0.4942(5) 0.0000(4) 0.034(2) Uani 1 1 d . U . . .
C9S C 0.3173(17) 0.3277(15) 0.2313(13) 0.194(9) Uani 1 1 d D U . . .
C11 C -0.0412(7) 0.6734(5) 0.0362(4) 0.0292(19) Uani 1 1 d . U . . .
C10S C 0.2603(17) 0.3692(14) 0.2634(13) 0.191(9) Uani 1 1 d D U . . .
H10A H 0.207162 0.348469 0.269292 0.287 Uiso 1 1 calc R U . . .
H10B H 0.249839 0.408052 0.247348 0.287 Uiso 1 1 calc DR U . . .
H10C H 0.288641 0.376913 0.293438 0.287 Uiso 1 1 calc R U . . .
C12 C -0.2605(7) 0.6658(5) -0.0209(4) 0.0301(18) Uani 1 1 d . U . . .
C11S C 0.3302(19) 0.3092(16) 0.1567(14) 0.197(10) Uani 1 1 d D U . . .
H11A H 0.361718 0.338734 0.137795 0.296 Uiso 1 1 calc R U . . .
H11B H 0.296646 0.283407 0.135752 0.296 Uiso 1 1 calc R U . . .
H11C H 0.369068 0.283694 0.174624 0.296 Uiso 1 1 calc R U . . .
C13 C -0.2743(7) 0.6014(5) -0.0205(4) 0.0333(19) Uani 1 1 d . U . . .
H13 H -0.324395 0.585433 -0.033389 0.040 Uiso 1 1 calc R U . . .
C12S C 0.2008(17) 0.3747(14) 0.1801(15) 0.195(10) Uani 1 1 d D U . . .
H12A H 0.161315 0.367627 0.205925 0.293 Uiso 1 1 calc DR U . . .
H12B H 0.175919 0.361121 0.150332 0.293 Uiso 1 1 calc R U . . .
H12C H 0.213638 0.418357 0.178126 0.293 Uiso 1 1 calc R U . . .
C14 C -0.2148(7) 0.5615(5) -0.0012(4) 0.0341(19) Uani 1 1 d . U . . .
C13S C 0.6054(19) 0.424(2) 0.3656(12) 0.221(9) Uani 1 1 d D U . . .
H13A H 0.603681 0.463771 0.380685 0.331 Uiso 1 1 calc R U . . .
H13B H 0.589106 0.392261 0.388449 0.331 Uiso 1 1 calc R U . . .
H13C H 0.566674 0.422942 0.338842 0.331 Uiso 1 1 calc DR U . . .
C15 C -0.1389(7) 0.5845(5) 0.0175(4) 0.035(2) Uani 1 1 d . U . . .
H15 H -0.098149 0.557582 0.030109 0.042 Uiso 1 1 calc R U . . .
C14S C 0.6895(16) 0.3539(18) 0.3251(16) 0.222(9) Uani 1 1 d D U . . .
C16 C -0.1252(7) 0.6489(5) 0.0171(4) 0.0321(18) Uani 1 1 d . U . . .
C15S C 0.762(2) 0.4495(18) 0.3583(14) 0.217(10) Uani 1 1 d D U . . .
H15A H 0.809954 0.423599 0.365500 0.325 Uiso 1 1 calc R U . . .
H15B H 0.750152 0.476227 0.385201 0.325 Uiso 1 1 calc R U . . .
H15C H 0.774022 0.474397 0.330427 0.325 Uiso 1 1 calc R U . . .
C17 C -0.1862(7) 0.6883(5) -0.0006(4) 0.0335(19) Uani 1 1 d . U . . .
H17 H -0.177418 0.731036 0.000961 0.040 Uiso 1 1 calc R U . . .
C16S C 0.774(2) 0.345(2) 0.2981(14) 0.238(10) Uani 1 1 d D U . . .
H16A H 0.775761 0.304947 0.283430 0.357 Uiso 1 1 calc R U . . .
H16B H 0.820897 0.349070 0.320454 0.357 Uiso 1 1 calc R U . . .
H16C H 0.779641 0.376802 0.273748 0.357 Uiso 1 1 calc R U . . .
C18 C 0.1244(7) 0.6898(6) 0.1569(4) 0.034(2) Uani 1 1 d . U . . .
C19 C 0.1487(7) 0.6760(6) 0.2079(4) 0.0356(19) Uani 1 1 d . U . . .
C20 C 0.2099(7) 0.6311(6) 0.2173(4) 0.038(2) Uani 1 1 d . U . . .
H20 H 0.235192 0.609741 0.191945 0.045 Uiso 1 1 calc R U . . .
C21 C 0.2343(8) 0.6174(6) 0.2651(4) 0.040(2) Uani 1 1 d . U . . .
C22 C 0.1909(8) 0.6484(6) 0.3024(5) 0.043(2) Uani 1 1 d . U . . .
H22 H 0.203246 0.638634 0.334238 0.052 Uiso 1 1 calc R U . . .
C23 C 0.1308(7) 0.6927(6) 0.2925(4) 0.0355(19) Uani 1 1 d . U . . .
C24 C 0.1093(7) 0.7090(6) 0.2451(4) 0.0363(19) Uani 1 1 d . U . . .
H24 H 0.070387 0.740558 0.238661 0.044 Uiso 1 1 calc R U . . .
C25 C 0.0894(7) 0.7272(6) 0.3333(4) 0.035(2) Uani 1 1 d . U . . .
C26 C 0.3001(8) 0.5736(6) 0.2739(5) 0.044(2) Uani 1 1 d . U . . .
C27 C 0.5755(18) 0.3878(13) 0.1114(9) 0.137(7) Uani 1 1 d . U . . .
H27A H 0.599720 0.373556 0.081604 0.206 Uiso 1 1 calc R U . . .
H27B H 0.533855 0.358336 0.122369 0.206 Uiso 1 1 calc R U . . .
H27C H 0.619698 0.391893 0.135042 0.206 Uiso 1 1 calc R U . . .
C28 C 0.5591(16) 0.4914(12) 0.0615(7) 0.126(6) Uani 1 1 d . U . . .
H28A H 0.591771 0.526564 0.072259 0.188 Uiso 1 1 calc R U . . .
H28B H 0.511212 0.505664 0.043054 0.188 Uiso 1 1 calc DR U . . .
H28C H 0.594278 0.465133 0.041816 0.188 Uiso 1 1 calc R U . . .
C29 C 0.4849(17) 0.4631(12) 0.1344(8) 0.113(5) Uani 1 1 d . U . . .
C30 C 0.4361(17) 0.5330(12) 0.1256(8) 0.126(6) Uani 1 1 d . U . . .
H30A H 0.380369 0.532117 0.139873 0.190 Uiso 1 1 calc R U . . .
H30B H 0.431045 0.540930 0.091724 0.190 Uiso 1 1 calc DR U . . .
H30C H 0.469316 0.565358 0.140305 0.190 Uiso 1 1 calc R U . . .
N20 N 0.6057(7) 0.5021(6) 0.2334(5) 0.057(3) Uani 1 1 d . U . . .
N19 N 0.6530(9) 0.4925(8) 0.1950(7) 0.102(6) Uani 1 1 d . U . . .
N18 N 0.7164(9) 0.5310(7) 0.1955(6) 0.091(5) Uani 1 1 d . U . . .
C34 C 0.7061(9) 0.5666(7) 0.2349(5) 0.045(2) Uani 1 1 d . U . . .
N21 N 0.6376(7) 0.5488(6) 0.2585(5) 0.053(3) Uani 1 1 d . U . . .
C36 C 0.7623(8) 0.6168(6) 0.2469(4) 0.040(2) Uani 1 1 d . U . . .
C37 C 0.8030(8) 0.6526(6) 0.2105(5) 0.042(2) Uani 1 1 d . U . . .
H37 H 0.793840 0.642715 0.178368 0.050 Uiso 1 1 calc R U . . .
C38 C 0.8556(7) 0.7015(6) 0.2219(4) 0.0363(19) Uani 1 1 d . U . . .
C39 C 0.8736(7) 0.7155(6) 0.2695(4) 0.0362(19) Uani 1 1 d . U . . .
H39 H 0.911109 0.747562 0.276933 0.043 Uiso 1 1 calc R U . . .
C40 C 0.8358(7) 0.6817(6) 0.3057(4) 0.0371(19) Uani 1 1 d . U . . .
C41 C 0.7801(7) 0.6333(6) 0.2941(4) 0.038(2) Uani 1 1 d . U . . .
H41 H 0.754038 0.611268 0.318884 0.046 Uiso 1 1 calc R U . . .
C42 C 0.8977(7) 0.7389(6) 0.1818(4) 0.036(2) Uani 1 1 d . U . . .
C43 C 0.8596(7) 0.6917(6) 0.3570(4) 0.037(2) Uani 1 1 d . U . . .
C44 C 0.8169(6) 0.7938(5) 0.4665(4) 0.0298(18) Uani 1 1 d . U . . .
C45 C 0.7486(7) 0.8410(5) 0.4802(4) 0.0307(18) Uani 1 1 d . U . . .
C46 C 0.7641(7) 0.9039(5) 0.4750(4) 0.0318(19) Uani 1 1 d . U . . .
H46 H 0.816421 0.917257 0.463188 0.038 Uiso 1 1 calc R U . . .
C47 C 0.7028(7) 0.9472(5) 0.4871(4) 0.0310(18) Uani 1 1 d . U . . .
C48 C 0.6236(7) 0.9271(5) 0.5048(4) 0.0321(19) Uani 1 1 d . U . . .
H48 H 0.582054 0.955930 0.513364 0.039 Uiso 1 1 calc R U . . .
C49 C 0.6083(7) 0.8637(5) 0.5093(4) 0.0319(18) Uani 1 1 d . U . . .
C50 C 0.6713(7) 0.8204(5) 0.4986(4) 0.0332(19) Uani 1 1 d . U . . .
H50 H 0.661928 0.778172 0.503806 0.040 Uiso 1 1 calc R U . . .
C51 C 0.7213(7) 1.0141(5) 0.4827(4) 0.032(2) Uani 1 1 d . U . . .
C52 C 0.5235(7) 0.8410(5) 0.5250(4) 0.0333(19) Uani 1 1 d . U . . .
C53 C 0.6069(17) 0.6819(12) 0.4314(9) 0.123(6) Uani 1 1 d . U . . .
H53A H 0.610494 0.688480 0.397322 0.184 Uiso 1 1 calc R U . . .
H53B H 0.663275 0.681124 0.444892 0.184 Uiso 1 1 calc R U . . .
H53C H 0.574869 0.715107 0.445854 0.184 Uiso 1 1 calc R U . . .
C54 C 0.5664(19) 0.5720(13) 0.4020(9) 0.141(6) Uani 1 1 d . U . . .
H54A H 0.550105 0.590182 0.371769 0.212 Uiso 1 1 calc R U . . .
H54B H 0.527668 0.539062 0.410001 0.212 Uiso 1 1 calc R U . . .
H54C H 0.623171 0.555626 0.399474 0.212 Uiso 1 1 calc R U . . .
C55 C 0.5301(16) 0.6135(10) 0.4858(7) 0.103(5) Uani 1 1 d . U . . .
C56 C 0.4798(15) 0.5491(9) 0.4945(8) 0.109(6) Uani 1 1 d . U . . .
H56A H 0.467884 0.544275 0.528160 0.164 Uiso 1 1 calc R U . . .
H56B H 0.514338 0.514897 0.483665 0.164 Uiso 1 1 calc R U . . .
H56C H 0.427299 0.549608 0.476765 0.164 Uiso 1 1 calc R U . . .
C57 C 0.6360(10) 0.5739(8) 0.6511(6) 0.075(4) Uani 1 1 d . U . . .
H57A H 0.641851 0.615683 0.662926 0.112 Uiso 1 1 calc R U . . .
H57B H 0.673483 0.567828 0.624245 0.112 Uiso 1 1 calc R U . . .
H57C H 0.650409 0.545026 0.676238 0.112 Uiso 1 1 calc R U . . .
C58 C 0.5463(11) 0.5632(6) 0.6356(6) 0.061(3) Uani 1 1 d . U . . .
C59 C 0.5600(13) 0.4534(7) 0.6557(7) 0.088(5) Uani 1 1 d . U . . .
H59A H 0.536211 0.417060 0.640725 0.132 Uiso 1 1 calc R U . . .
H59B H 0.555010 0.449693 0.690068 0.132 Uiso 1 1 calc R U . . .
H59C H 0.619003 0.457075 0.647113 0.132 Uiso 1 1 calc R U . . .
C60 C 0.4260(13) 0.4996(9) 0.6240(7) 0.089(5) Uani 1 1 d . U . . .
H60A H 0.399324 0.539494 0.619863 0.134 Uiso 1 1 calc R U . . .
H60B H 0.395565 0.476163 0.647837 0.134 Uiso 1 1 calc R U . . .
H60C H 0.425258 0.477469 0.593970 0.134 Uiso 1 1 calc R U . . .
H5O H 0.696(10) 0.667(5) 0.595(4) 0.107 Uiso 1 1 d D U . . .
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'
Zn Zn 0.2839 1.4301 '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
_geom_angle_publ_flag
O6 Tb2 O5 157.8(3) . . ?
O6 Tb2 O8 92.1(3) . . ?
O5 Tb2 O8 96.1(4) . . ?
O6 Tb2 O3 99.9(3) . . ?
O5 Tb2 O3 83.9(4) . . ?
O8 Tb2 O3 147.9(3) . . ?
O6 Tb2 O1 81.9(3) . 4_565 ?
O5 Tb2 O1 80.7(3) . 4_565 ?
O8 Tb2 O1 73.5(3) . 4_565 ?
O3 Tb2 O1 137.4(3) . 4_565 ?
O6 Tb2 O4 77.7(3) . . ?
O5 Tb2 O4 83.1(3) . . ?
O8 Tb2 O4 141.6(3) . . ?
O3 Tb2 O4 70.5(3) . . ?
O1 Tb2 O4 68.4(3) 4_565 . ?
O6 Tb2 O13 72.9(3) . 1_455 ?
O5 Tb2 O13 129.2(3) . 1_455 ?
O8 Tb2 O13 75.4(3) . 1_455 ?
O3 Tb2 O13 79.8(3) . 1_455 ?
O1 Tb2 O13 138.8(3) 4_565 1_455 ?
O4 Tb2 O13 133.4(3) . 1_455 ?
O6 Tb2 O14 125.2(3) . 1_455 ?
O5 Tb2 O14 77.0(3) . 1_455 ?
O8 Tb2 O14 73.1(3) . 1_455 ?
O3 Tb2 O14 75.7(3) . 1_455 ?
O1 Tb2 O14 137.2(3) 4_565 1_455 ?
O4 Tb2 O14 142.2(3) . 1_455 ?
O13 Tb2 O14 52.4(3) 1_455 1_455 ?
O6 Tb2 C42 99.3(3) . 1_455 ?
O5 Tb2 C42 102.9(3) . 1_455 ?
O8 Tb2 C42 71.3(3) . 1_455 ?
O3 Tb2 C42 77.4(3) . 1_455 ?
O1 Tb2 C42 144.9(3) 4_565 1_455 ?
O4 Tb2 C42 146.5(3) . 1_455 ?
O13 Tb2 C42 26.6(3) 1_455 1_455 ?
O14 Tb2 C42 25.9(3) 1_455 1_455 ?
O6 Tb2 H1O 63(3) . . ?
O5 Tb2 H1O 100(2) . . ?
O8 Tb2 H1O 143(3) . . ?
O3 Tb2 H1O 68(3) . . ?
O1 Tb2 H1O 76(3) 4_565 . ?
O4 Tb2 H1O 17(2) . . ?
O13 Tb2 H1O 117(2) 1_455 . ?
O14 Tb2 H1O 143(3) 1_455 . ?
C42 Tb2 H1O 136(2) 1_455 . ?
O19 Tb1 O22 155.6(3) . . ?
O19 Tb1 O17 80.9(3) . 4_466 ?
O22 Tb1 O17 83.3(3) . 4_466 ?
O19 Tb1 O15 89.2(3) . 4_466 ?
O22 Tb1 O15 103.3(4) . 4_466 ?
O17 Tb1 O15 71.4(3) 4_466 4_466 ?
O19 Tb1 O21 89.4(3) . . ?
O22 Tb1 O21 91.5(4) . . ?
O17 Tb1 O21 141.6(3) 4_466 . ?
O15 Tb1 O21 146.0(3) 4_466 . ?
O19 Tb1 O23 76.8(4) . . ?
O22 Tb1 O23 80.6(4) . . ?
O17 Tb1 O23 71.7(3) 4_466 . ?
O15 Tb1 O23 142.1(3) 4_466 . ?
O21 Tb1 O23 70.0(3) . . ?
O19 Tb1 O11 127.6(3) . 4_566 ?
O22 Tb1 O11 76.5(3) . 4_566 ?
O17 Tb1 O11 134.2(3) 4_466 4_566 ?
O15 Tb1 O11 73.9(3) 4_466 4_566 ?
O21 Tb1 O11 80.3(3) . 4_566 ?
O23 Tb1 O11 141.7(3) . 4_566 ?
O19 Tb1 O10 74.4(3) . 4_566 ?
O22 Tb1 O10 129.0(3) . 4_566 ?
O17 Tb1 O10 137.6(3) 4_466 4_566 ?
O15 Tb1 O10 74.3(3) 4_466 4_566 ?
O21 Tb1 O10 72.6(3) . 4_566 ?
O23 Tb1 O10 132.3(4) . 4_566 ?
O11 Tb1 O10 53.4(3) 4_566 4_566 ?
O19 Tb1 C25 100.9(3) . 4_566 ?
O22 Tb1 C25 102.9(3) . 4_566 ?
O17 Tb1 C25 143.6(3) 4_466 4_566 ?
O15 Tb1 C25 72.3(3) 4_466 4_566 ?
O21 Tb1 C25 74.6(3) . 4_566 ?
O23 Tb1 C25 144.5(3) . 4_566 ?
O11 Tb1 C25 26.8(3) 4_566 4_566 ?
O10 Tb1 C25 26.6(3) 4_566 4_566 ?
O19 Tb1 H6O 83(2) . . ?
O22 Tb1 H6O 89(3) . . ?
O17 Tb1 H6O 119.5(10) 4_466 . ?
O15 Tb1 H6O 165(2) 4_466 . ?
O21 Tb1 H6O 22.1(10) . . ?
O23 Tb1 H6O 47.9(11) . . ?
O11 Tb1 H6O 100.8(12) 4_566 . ?
O10 Tb1 H6O 91.4(17) 4_566 . ?
C25 Tb1 H6O 96.6(11) 4_566 . ?
O2 Zn3 O9 113.8(4) 4_565 . ?
O2 Zn3 O7 120.6(4) 4_565 . ?
O9 Zn3 O7 112.2(4) . . ?
O2 Zn3 N13 99.0(3) 4_565 3_645 ?
O9 Zn3 N13 100.6(4) . 3_645 ?
O7 Zn3 N13 107.4(4) . 3_645 ?
O18 Zn1 O16 108.5(4) . . ?
O18 Zn1 O20 132.0(4) . 4_566 ?
O16 Zn1 O20 109.3(4) . 4_566 ?
O18 Zn1 N2 103.2(3) . 2_565 ?
O16 Zn1 N2 103.3(4) . 2_565 ?
O20 Zn1 N2 95.9(4) 4_566 2_565 ?
O24 Zn2 O12 99.4(5) . . ?
O24 Zn2 N20 118.1(5) . . ?
O12 Zn2 N20 105.2(5) . . ?
O24 Zn2 N9 107.2(5) . . ?
O12 Zn2 N9 112.0(5) . . ?
N20 Zn2 N9 114.0(5) . . ?
O24 Zn2 H3O 26.7(11) . . ?
O12 Zn2 H3O 126.0(14) . . ?
N20 Zn2 H3O 103(4) . . ?
N9 Zn2 H3O 96(4) . . ?
C9 O1 Tb2 146.8(7) . 4_465 ?
C9 O2 Zn3 130.9(7) . 4_465 ?
C3 O3 Tb2 160.3(15) . . ?
Tb2 O4 H1O 33(6) . . ?
Tb2 O4 H2O 123(6) . . ?
H1O O4 H2O 106(3) . . ?
C5 O5 Tb2 154.0(14) . . ?
C11 O6 Tb2 145.3(7) . . ?
C11 O7 Zn3 121.4(7) . . ?
C18 O8 Tb2 159.8(8) . . ?
C18 O9 Zn3 123.4(8) . . ?
C25 O10 Tb1 92.0(7) . 4_466 ?
C25 O11 Tb1 93.0(7) . 4_466 ?
C29 O12 Zn2 125.8(13) . . ?
C42 O13 Tb2 93.1(7) . 1_655 ?
C42 O14 Tb2 92.6(7) . 1_655 ?
C43 O15 Tb1 156.2(8) . 4_566 ?
C43 O16 Zn1 122.5(8) . . ?
C44 O17 Tb1 145.7(7) . 4_566 ?
C44 O18 Zn1 131.7(7) . . ?
C52 O19 Tb1 142.8(7) . . ?
C52 O20 Zn1 111.9(7) . 4_466 ?
Tb1 O21 H6O 88(7) . . ?
Tb1 O21 H5O 125(10) . . ?
H6O O21 H5O 103(3) . . ?
C58 O22 Tb1 141.6(11) . . ?
C55 O23 Tb1 161.0(15) . . ?
Zn2 O24 H3O 39(3) . . ?
Zn2 O24 H4O 139(3) . . ?
H3O O24 H4O 104(3) . . ?
N2 N1 C10 105.6(9) . . ?
N1 N2 N3 110.0(9) . . ?
N1 N2 Zn1 122.0(7) . 2_564 ?
N3 N2 Zn1 127.5(7) . 2_564 ?
C2S N1S C3S 122.0(19) . . ?
C2S N1S C4S 115.6(18) . . ?
C3S N1S C4S 122(2) . . ?
N4 N3 N2 107.1(9) . . ?
C5S N2S C7S 121(2) . . ?
C5S N2S C8S 96(2) . . ?
C7S N2S C8S 143(3) . . ?
N3 N4 C10 106.7(10) . . ?
C9S N3S C12S 131(3) . . ?
C9S N3S C11S 99(3) . . ?
C12S N3S C11S 130(3) . . ?
C3 N5 C2 138(3) . . ?
C3 N5 C1 104.8(18) . . ?
C2 N5 C1 117.0(18) . . ?
C14S N4S C13S 108(3) . . ?
C14S N4S C15S 126(3) . . ?
C13S N4S C15S 125(3) . . ?
C5 N6 C7 139(3) . . ?
C5 N6 C8 104(2) . . ?
C7 N6 C8 116.8(19) . . ?
N8 N7 C26 105.2(11) . . ?
N9 N8 N7 107.3(11) . . ?
N8 N9 N10 112.2(11) . . ?
N8 N9 Zn2 122.3(9) . . ?
N10 N9 Zn2 125.4(9) . . ?
C26 N10 N9 105.4(11) . . ?
C29 N11 C28 139(3) . . ?
C29 N11 C27 106(2) . . ?
C28 N11 C27 115(2) . . ?
C51 N12 N13 104.7(9) . . ?
N14 N13 N12 109.9(9) . . ?
N14 N13 Zn3 123.1(7) . 3_655 ?
N12 N13 Zn3 126.5(7) . 3_655 ?
N15 N14 N13 108.1(9) . . ?
N14 N15 C51 106.2(9) . . ?
C58 N16 C59 125.1(16) . . ?
C58 N16 C60 117.7(13) . . ?
C59 N16 C60 117.1(15) . . ?
C55 N17 C53 117(2) . . ?
C55 N17 C54 125(2) . . ?
C53 N17 C54 118(2) . . ?
N5 C1 H1A 109.5 . . ?
N5 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
N5 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N5 C2 H2A 109.5 . . ?
N5 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
N5 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
N5 C3 O3 135(3) . . ?
N5 C3 C4 105.8(19) . . ?
O3 C3 C4 119(2) . . ?
O1S C2S N1S 116(2) . . ?
O1S C2S C1S 129(2) . . ?
N1S C2S C1S 114.1(19) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1S C3S H3SA 109.5 . . ?
N1S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N1S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
N6 C5 O5 136(3) . . ?
N6 C5 C6 103(2) . . ?
O5 C5 C6 121.2(19) . . ?
N1S C4S H4SA 109.5 . . ?
N1S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
N1S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2S C5S N2S 126(2) . . ?
O2S C5S C6S 129(3) . . ?
N2S C5S C6S 103(2) . . ?
N6 C7 H7A 109.5 . . ?
N6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
N6 C8 H8A 109.5 . . ?
N6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N2S C7S H7SA 109.5 . . ?
N2S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
N2S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
O1 C9 O2 127.3(10) . . ?
O1 C9 C12 117.7(9) . . ?
O2 C9 C12 115.0(9) . . ?
N2S C8S H8SA 109.5 . . ?
N2S C8S H8SB 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
N2S C8S H8SC 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
N1 C10 N4 110.4(9) . . ?
N1 C10 C14 125.0(10) . . ?
N4 C10 C14 124.5(10) . . ?
O3S C9S N3S 122(3) . . ?
O3S C9S C10S 141(3) . . ?
N3S C9S C10S 96(2) . . ?
O6 C11 O7 123.7(10) . . ?
O6 C11 C16 119.5(10) . . ?
O7 C11 C16 116.7(9) . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
H10A C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
C17 C12 C13 118.3(10) . . ?
C17 C12 C9 121.6(10) . . ?
C13 C12 C9 120.1(9) . . ?
N3S C11S H11A 109.5 . . ?
N3S C11S H11B 109.5 . . ?
H11A C11S H11B 109.5 . . ?
N3S C11S H11C 109.5 . . ?
H11A C11S H11C 109.5 . . ?
H11B C11S H11C 109.5 . . ?
C14 C13 C12 120.9(10) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
N3S C12S H12A 109.5 . . ?
N3S C12S H12B 109.5 . . ?
H12A C12S H12B 109.5 . . ?
N3S C12S H12C 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C13 C14 C15 120.4(10) . . ?
C13 C14 C10 120.7(10) . . ?
C15 C14 C10 118.9(10) . . ?
N4S C13S H13A 109.5 . . ?
N4S C13S H13B 109.5 . . ?
H13A C13S H13B 109.5 . . ?
N4S C13S H13C 109.5 . . ?
H13A C13S H13C 109.5 . . ?
H13B C13S H13C 109.5 . . ?
C14 C15 C16 118.6(10) . . ?
C14 C15 H15 120.7 . . ?
C16 C15 H15 120.7 . . ?
O4S C14S N4S 112(3) . . ?
O4S C14S C16S 132(4) . . ?
N4S C14S C16S 110(3) . . ?
C17 C16 C15 120.4(10) . . ?
C17 C16 C11 121.3(10) . . ?
C15 C16 C11 118.2(10) . . ?
N4S C15S H15A 109.5 . . ?
N4S C15S H15B 109.5 . . ?
H15A C15S H15B 109.5 . . ?
N4S C15S H15C 109.5 . . ?
H15A C15S H15C 109.5 . . ?
H15B C15S H15C 109.5 . . ?
C16 C17 C12 121.3(10) . . ?
C16 C17 H17 119.3 . . ?
C12 C17 H17 119.3 . . ?
C14S C16S H16A 109.5 . . ?
C14S C16S H16B 109.5 . . ?
H16A C16S H16B 109.5 . . ?
C14S C16S H16C 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 109.5 . . ?
O8 C18 O9 124.3(10) . . ?
O8 C18 C19 120.0(10) . . ?
O9 C18 C19 115.7(10) . . ?
C20 C19 C24 121.2(11) . . ?
C20 C19 C18 119.5(10) . . ?
C24 C19 C18 119.2(10) . . ?
C19 C20 C21 120.7(11) . . ?
C19 C20 H20 119.7 . . ?
C21 C20 H20 119.7 . . ?
C22 C21 C20 117.5(11) . . ?
C22 C21 C26 122.7(12) . . ?
C20 C21 C26 119.8(11) . . ?
C23 C22 C21 121.0(12) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C22 C23 C24 121.8(11) . . ?
C22 C23 C25 119.4(10) . . ?
C24 C23 C25 118.7(10) . . ?
C19 C24 C23 117.5(11) . . ?
C19 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
O10 C25 O11 121.6(11) . . ?
O10 C25 C23 118.6(10) . . ?
O11 C25 C23 119.8(11) . . ?
O10 C25 Tb1 61.4(6) . 4_466 ?
O11 C25 Tb1 60.2(6) . 4_466 ?
C23 C25 Tb1 179.9(11) . 4_466 ?
N10 C26 N7 109.8(11) . . ?
N10 C26 C21 127.0(12) . . ?
N7 C26 C21 123.2(12) . . ?
N11 C27 H27A 109.5 . . ?
N11 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
N11 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N11 C28 H28A 109.5 . . ?
N11 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
N11 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N11 C29 O12 136(3) . . ?
N11 C29 C30 106(2) . . ?
O12 C29 C30 118(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N19 N20 N21 109.5(12) . . ?
N19 N20 Zn2 118.6(10) . . ?
N21 N20 Zn2 130.8(9) . . ?
N18 N19 N20 109.0(13) . . ?
N19 N18 C34 106.3(13) . . ?
N21 C34 N18 109.9(13) . . ?
N21 C34 C36 127.1(13) . . ?
N18 C34 C36 123.0(12) . . ?
C34 N21 N20 105.4(12) . . ?
C41 C36 C37 116.4(11) . . ?
C41 C36 C34 122.5(12) . . ?
C37 C36 C34 121.2(11) . . ?
C38 C37 C36 121.4(11) . . ?
C38 C37 H37 119.3 . . ?
C36 C37 H37 119.3 . . ?
C37 C38 C39 120.5(11) . . ?
C37 C38 C42 119.7(10) . . ?
C39 C38 C42 119.7(10) . . ?
C40 C39 C38 119.8(11) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C41 119.6(11) . . ?
C39 C40 C43 121.1(10) . . ?
C41 C40 C43 119.1(11) . . ?
C36 C41 C40 122.3(11) . . ?
C36 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
O14 C42 O13 121.6(11) . . ?
O14 C42 C38 120.1(11) . . ?
O13 C42 C38 118.3(10) . . ?
O14 C42 Tb2 61.4(6) . 1_655 ?
O13 C42 Tb2 60.3(6) . 1_655 ?
C38 C42 Tb2 175.8(8) . 1_655 ?
O15 C43 O16 123.4(11) . . ?
O15 C43 C40 119.2(11) . . ?
O16 C43 C40 117.4(11) . . ?
O17 C44 O18 127.2(10) . . ?
O17 C44 C45 115.9(9) . . ?
O18 C44 C45 116.9(9) . . ?
C46 C45 C50 120.3(10) . . ?
C46 C45 C44 120.1(9) . . ?
C50 C45 C44 119.6(9) . . ?
C47 C46 C45 120.8(10) . . ?
C47 C46 H46 119.6 . . ?
C45 C46 H46 119.6 . . ?
C46 C47 C48 119.7(10) . . ?
C46 C47 C51 120.1(9) . . ?
C48 C47 C51 120.2(10) . . ?
C49 C48 C47 119.1(10) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C50 120.9(10) . . ?
C48 C49 C52 120.3(10) . . ?
C50 C49 C52 118.8(10) . . ?
C45 C50 C49 119.1(10) . . ?
C45 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
N12 C51 N15 111.1(10) . . ?
N12 C51 C47 123.3(10) . . ?
N15 C51 C47 125.6(10) . . ?
O19 C52 O20 120.3(10) . . ?
O19 C52 C49 121.0(10) . . ?
O20 C52 C49 118.5(9) . . ?
N17 C53 H53A 109.5 . . ?
N17 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
N17 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N17 C54 H54A 109.5 . . ?
N17 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
N17 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O23 C55 N17 123(2) . . ?
O23 C55 C56 120.8(19) . . ?
N17 C55 C56 115.9(18) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O22 C58 N16 120.3(15) . . ?
O22 C58 C57 120.5(14) . . ?
N16 C58 C57 119.2(14) . . ?
N16 C59 H59A 109.5 . . ?
N16 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
N16 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N16 C60 H60A 109.5 . . ?
N16 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
N16 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb2 O6 2.315(7) . ?
Tb2 O5 2.318(8) . ?
Tb2 O8 2.323(8) . ?
Tb2 O3 2.324(8) . ?
Tb2 O1 2.389(7) 4_565 ?
Tb2 O4 2.446(8) . ?
Tb2 O13 2.447(8) 1_455 ?
Tb2 O14 2.474(8) 1_455 ?
Tb2 C42 2.813(12) 1_455 ?
Tb2 H1O 1.73(8) . ?
Tb1 O19 2.306(7) . ?
Tb1 O22 2.307(8) . ?
Tb1 O17 2.348(7) 4_466 ?
Tb1 O15 2.355(8) 4_466 ?
Tb1 O21 2.367(8) . ?
Tb1 O23 2.387(9) . ?
Tb1 O11 2.436(8) 4_566 ?
Tb1 O10 2.462(8) 4_566 ?
Tb1 C25 2.803(11) 4_566 ?
Tb1 H6O 2.52(11) . ?
Zn3 O2 1.913(8) 4_565 ?
Zn3 O9 1.937(8) . ?
Zn3 O7 1.940(8) . ?
Zn3 N13 1.998(9) 3_645 ?
Zn1 O18 1.936(8) . ?
Zn1 O16 1.941(9) . ?
Zn1 O20 1.968(8) 4_566 ?
Zn1 N2 2.010(10) 2_565 ?
Zn2 O24 1.943(10) . ?
Zn2 O12 1.948(11) . ?
Zn2 N20 1.981(12) . ?
Zn2 N9 1.988(11) . ?
Zn2 H3O 1.33(4) . ?
O1 C9 1.240(12) . ?
O2 C9 1.263(12) . ?
O1S C2S 1.205(13) . ?
O3 C3 1.207(18) . ?
O2S C5S 1.206(13) . ?
O4 H1O 0.946(14) . ?
O4 H2O 0.947(14) . ?
O3S C9S 1.194(13) . ?
O5 C5 1.211(19) . ?
O4S C14S 1.211(13) . ?
O6 C11 1.241(12) . ?
O7 C11 1.249(12) . ?
O8 C18 1.253(14) . ?
O9 C18 1.262(13) . ?
O10 C25 1.255(14) . ?
O11 C25 1.266(14) . ?
O12 C29 1.28(2) . ?
O13 C42 1.259(14) . ?
O14 C42 1.231(14) . ?
O15 C43 1.244(14) . ?
O16 C43 1.251(14) . ?
O17 C44 1.247(12) . ?
O18 C44 1.256(13) . ?
O19 C52 1.251(13) . ?
O20 C52 1.262(13) . ?
O21 H6O 0.950(14) . ?
O21 H5O 0.951(14) . ?
O22 C58 1.276(16) . ?
O23 C55 1.22(2) . ?
O24 H3O 0.962(14) . ?
O24 H4O 0.964(14) . ?
N1 N2 1.327(12) . ?
N1 C10 1.328(14) . ?
N2 N3 1.342(14) . ?
N1S C2S 1.457(13) . ?
N1S C3S 1.489(13) . ?
N1S C4S 1.490(13) . ?
N3 N4 1.333(13) . ?
N2S C5S 1.453(13) . ?
N2S C7S 1.469(13) . ?
N2S C8S 1.486(13) . ?
N4 C10 1.340(15) . ?
N3S C9S 1.380(14) . ?
N3S C12S 1.402(13) . ?
N3S C11S 1.411(14) . ?
N5 C3 1.19(2) . ?
N5 C2 1.42(2) . ?
N5 C1 1.69(3) . ?
N4S C14S 1.402(14) . ?
N4S C13S 1.420(14) . ?
N4S C15S 1.423(14) . ?
N6 C5 1.16(2) . ?
N6 C7 1.43(2) . ?
N6 C8 1.64(3) . ?
N7 N8 1.354(16) . ?
N7 C26 1.369(17) . ?
N8 N9 1.291(16) . ?
N9 N10 1.325(14) . ?
N10 C26 1.316(16) . ?
N11 C29 1.13(3) . ?
N11 C28 1.45(3) . ?
N11 C27 1.66(3) . ?
N12 C51 1.319(13) . ?
N12 N13 1.345(12) . ?
N13 N14 1.324(13) . ?
N14 N15 1.323(13) . ?
N15 C51 1.340(14) . ?
N16 C58 1.286(18) . ?
N16 C59 1.454(18) . ?
N16 C60 1.46(2) . ?
N17 C55 1.36(3) . ?
N17 C53 1.48(3) . ?
N17 C54 1.52(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
C1S C2S 1.536(13) . ?
C1S H1SA 0.9600 . ?
C1S H1SB 0.9600 . ?
C1S H1SC 0.9600 . ?
C3 C4 1.56(3) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C3S H3SA 0.9600 . ?
C3S H3SB 0.9600 . ?
C3S H3SC 0.9600 . ?
C5 C6 1.66(3) . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C5S C6S 1.548(14) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C6S H6SA 0.9600 . ?
C6S H6SB 0.9600 . ?
C6S H6SC 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C7S H7SA 0.9600 . ?
C7S H7SB 0.9600 . ?
C7S H7SC 0.9600 . ?
C9 C12 1.497(14) . ?
C8S H8SA 0.9600 . ?
C8S H8SB 0.9600 . ?
C8S H8SC 0.9600 . ?
C10 C14 1.467(15) . ?
C9S C10S 1.545(14) . ?
C11 C16 1.517(14) . ?
C10S H10A 0.9600 . ?
C10S H10B 0.9600 . ?
C10S H10C 0.9600 . ?
C12 C17 1.381(14) . ?
C12 C13 1.398(15) . ?
C11S H11A 0.9600 . ?
C11S H11B 0.9600 . ?
C11S H11C 0.9600 . ?
C13 C14 1.375(15) . ?
C13 H13 0.9300 . ?
C12S H12A 0.9600 . ?
C12S H12B 0.9600 . ?
C12S H12C 0.9600 . ?
C14 C15 1.389(15) . ?
C13S H13A 0.9600 . ?
C13S H13B 0.9600 . ?
C13S H13C 0.9600 . ?
C15 C16 1.401(15) . ?
C15 H15 0.9300 . ?
C14S C16S 1.540(14) . ?
C16 C17 1.368(15) . ?
C15S H15A 0.9600 . ?
C15S H15B 0.9600 . ?
C15S H15C 0.9600 . ?
C17 H17 0.9300 . ?
C16S H16A 0.9600 . ?
C16S H16B 0.9600 . ?
C16S H16C 0.9600 . ?
C18 C19 1.496(16) . ?
C19 C20 1.387(15) . ?
C19 C24 1.396(15) . ?
C20 C21 1.412(17) . ?
C20 H20 0.9300 . ?
C21 C22 1.407(17) . ?
C21 C26 1.419(17) . ?
C22 C23 1.367(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.405(15) . ?
C23 C25 1.501(16) . ?
C24 H24 0.9300 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.70(3) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N20 N19 1.317(18) . ?
N20 N21 1.321(16) . ?
N19 N18 1.293(17) . ?
N18 C34 1.345(18) . ?
C34 N21 1.317(17) . ?
C34 C36 1.432(18) . ?
C36 C41 1.386(17) . ?
C36 C37 1.422(17) . ?
C37 C38 1.372(16) . ?
C37 H37 0.9300 . ?
C38 C39 1.385(16) . ?
C38 C42 1.524(16) . ?
C39 C40 1.374(16) . ?
C39 H39 0.9300 . ?
C40 C41 1.397(16) . ?
C40 C43 1.491(16) . ?
C41 H41 0.9300 . ?
C44 C45 1.524(14) . ?
C45 C46 1.380(15) . ?
C45 C50 1.389(14) . ?
C46 C47 1.379(15) . ?
C46 H46 0.9300 . ?
C47 C48 1.403(14) . ?
C47 C51 1.472(15) . ?
C48 C49 1.389(15) . ?
C48 H48 0.9300 . ?
C49 C50 1.390(15) . ?
C49 C52 1.482(14) . ?
C50 H50 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.61(3) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.49(2) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
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
_geom_torsion_publ_flag
C10 N1 N2 N3 3.3(14) . . . . ?
C10 N1 N2 Zn1 176.1(8) . . . 2_564 ?
N1 N2 N3 N4 -3.3(15) . . . . ?
Zn1 N2 N3 N4 -175.6(9) 2_564 . . . ?
N2 N3 N4 C10 1.9(16) . . . . ?
C26 N7 N8 N9 1.3(19) . . . . ?
N7 N8 N9 N10 -2.4(19) . . . . ?
N7 N8 N9 Zn2 176.2(10) . . . . ?
N8 N9 N10 C26 2.5(17) . . . . ?
Zn2 N9 N10 C26 -176.1(10) . . . . ?
C51 N12 N13 N14 -0.1(14) . . . . ?
C51 N12 N13 Zn3 -171.8(8) . . . 3_655 ?
N12 N13 N14 N15 0.2(15) . . . . ?
Zn3 N13 N14 N15 172.2(8) 3_655 . . . ?
N13 N14 N15 C51 -0.1(15) . . . . ?
C2 N5 C3 O3 177(2) . . . . ?
C1 N5 C3 O3 -7(3) . . . . ?
C2 N5 C3 C4 2(3) . . . . ?
C1 N5 C3 C4 177.8(15) . . . . ?
Tb2 O3 C3 N5 -167(2) . . . . ?
Tb2 O3 C3 C4 8(5) . . . . ?
C3S N1S C2S O1S 179(2) . . . . ?
C4S N1S C2S O1S -8(4) . . . . ?
C3S N1S C2S C1S -8(4) . . . . ?
C4S N1S C2S C1S 166(2) . . . . ?
C7 N6 C5 O5 -177(3) . . . . ?
C8 N6 C5 O5 -4(5) . . . . ?
C7 N6 C5 C6 6(5) . . . . ?
C8 N6 C5 C6 179(2) . . . . ?
Tb2 O5 C5 N6 -115(4) . . . . ?
Tb2 O5 C5 C6 61(4) . . . . ?
C7S N2S C5S O2S -171(3) . . . . ?
C8S N2S C5S O2S 12(4) . . . . ?
C7S N2S C5S C6S -9(4) . . . . ?
C8S N2S C5S C6S 175(3) . . . . ?
Tb2 O1 C9 O2 -16(2) 4_465 . . . ?
Tb2 O1 C9 C12 164.9(9) 4_465 . . . ?
Zn3 O2 C9 O1 -14.0(18) 4_465 . . . ?
Zn3 O2 C9 C12 164.9(8) 4_465 . . . ?
N2 N1 C10 N4 -2.0(15) . . . . ?
N2 N1 C10 C14 -179.7(12) . . . . ?
N3 N4 C10 N1 0.1(16) . . . . ?
N3 N4 C10 C14 177.7(13) . . . . ?
C12S N3S C9S O3S -178(3) . . . . ?
C11S N3S C9S O3S 4(5) . . . . ?
C12S N3S C9S C10S -8(5) . . . . ?
C11S N3S C9S C10S 175(2) . . . . ?
Tb2 O6 C11 O7 -70.2(18) . . . . ?
Tb2 O6 C11 C16 113.2(12) . . . . ?
Zn3 O7 C11 O6 -2.2(16) . . . . ?
Zn3 O7 C11 C16 174.5(7) . . . . ?
O1 C9 C12 C17 164.3(11) . . . . ?
O2 C9 C12 C17 -14.8(16) . . . . ?
O1 C9 C12 C13 -17.2(16) . . . . ?
O2 C9 C12 C13 163.8(11) . . . . ?
C17 C12 C13 C14 -1.1(18) . . . . ?
C9 C12 C13 C14 -179.8(11) . . . . ?
C12 C13 C14 C15 -1.1(19) . . . . ?
C12 C13 C14 C10 178.7(11) . . . . ?
N1 C10 C14 C13 22(2) . . . . ?
N4 C10 C14 C13 -155.4(13) . . . . ?
N1 C10 C14 C15 -158.3(12) . . . . ?
N4 C10 C14 C15 24(2) . . . . ?
C13 C14 C15 C16 1.0(18) . . . . ?
C10 C14 C15 C16 -178.8(11) . . . . ?
C13S N4S C14S O4S 13(5) . . . . ?
C15S N4S C14S O4S -172(4) . . . . ?
C13S N4S C14S C16S 169(3) . . . . ?
C15S N4S C14S C16S -15(6) . . . . ?
C14 C15 C16 C17 1.3(18) . . . . ?
C14 C15 C16 C11 -178.2(11) . . . . ?
O6 C11 C16 C17 16.3(17) . . . . ?
O7 C11 C16 C17 -160.5(11) . . . . ?
O6 C11 C16 C15 -164.2(11) . . . . ?
O7 C11 C16 C15 19.0(16) . . . . ?
C15 C16 C17 C12 -3.6(18) . . . . ?
C11 C16 C17 C12 175.9(10) . . . . ?
C13 C12 C17 C16 3.5(17) . . . . ?
C9 C12 C17 C16 -177.9(11) . . . . ?
Tb2 O8 C18 O9 29(3) . . . . ?
Tb2 O8 C18 C19 -152.0(18) . . . . ?
Zn3 O9 C18 O8 0.7(18) . . . . ?
Zn3 O9 C18 C19 -178.1(8) . . . . ?
O8 C18 C19 C20 -168.2(11) . . . . ?
O9 C18 C19 C20 10.6(17) . . . . ?
O8 C18 C19 C24 11.6(18) . . . . ?
O9 C18 C19 C24 -169.6(11) . . . . ?
C24 C19 C20 C21 0.0(19) . . . . ?
C18 C19 C20 C21 179.7(11) . . . . ?
C19 C20 C21 C22 3.5(18) . . . . ?
C19 C20 C21 C26 -176.8(12) . . . . ?
C20 C21 C22 C23 -3.6(19) . . . . ?
C26 C21 C22 C23 176.6(12) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C21 C22 C23 C25 -176.6(12) . . . . ?
C20 C19 C24 C23 -3.3(18) . . . . ?
C18 C19 C24 C23 177.0(11) . . . . ?
C22 C23 C24 C19 3.1(19) . . . . ?
C25 C23 C24 C19 -179.9(11) . . . . ?
Tb1 O10 C25 O11 -0.6(12) 4_466 . . . ?
Tb1 O10 C25 C23 179.9(9) 4_466 . . . ?
Tb1 O11 C25 O10 0.6(12) 4_466 . . . ?
Tb1 O11 C25 C23 -179.9(9) 4_466 . . . ?
C22 C23 C25 O10 -28.4(17) . . . . ?
C24 C23 C25 O10 154.6(12) . . . . ?
C22 C23 C25 O11 152.2(12) . . . . ?
C24 C23 C25 O11 -24.9(17) . . . . ?
N9 N10 C26 N7 -1.5(17) . . . . ?
N9 N10 C26 C21 176.1(13) . . . . ?
N8 N7 C26 N10 0.2(18) . . . . ?
N8 N7 C26 C21 -177.5(14) . . . . ?
C22 C21 C26 N10 -178.8(14) . . . . ?
C20 C21 C26 N10 1(2) . . . . ?
C22 C21 C26 N7 -1(2) . . . . ?
C20 C21 C26 N7 178.8(14) . . . . ?
C28 N11 C29 O12 -171(2) . . . . ?
C27 N11 C29 O12 4(4) . . . . ?
C28 N11 C29 C30 6(4) . . . . ?
C27 N11 C29 C30 -179.3(17) . . . . ?
Zn2 O12 C29 N11 112(3) . . . . ?
Zn2 O12 C29 C30 -65(3) . . . . ?
N21 N20 N19 N18 2(2) . . . . ?
Zn2 N20 N19 N18 171.0(13) . . . . ?
N20 N19 N18 C34 -2(2) . . . . ?
N19 N18 C34 N21 1(2) . . . . ?
N19 N18 C34 C36 -177.5(16) . . . . ?
N18 C34 N21 N20 -0.1(18) . . . . ?
C36 C34 N21 N20 178.5(14) . . . . ?
N19 N20 N21 C34 -1.1(18) . . . . ?
Zn2 N20 N21 C34 -168.4(11) . . . . ?
N21 C34 C36 C41 34(2) . . . . ?
N18 C34 C36 C41 -147.7(16) . . . . ?
N21 C34 C36 C37 -146.2(15) . . . . ?
N18 C34 C36 C37 32(2) . . . . ?
C41 C36 C37 C38 -1(2) . . . . ?
C34 C36 C37 C38 178.8(12) . . . . ?
C36 C37 C38 C39 3(2) . . . . ?
C36 C37 C38 C42 -179.7(12) . . . . ?
C37 C38 C39 C40 -2.6(19) . . . . ?
C42 C38 C39 C40 -179.9(11) . . . . ?
C38 C39 C40 C41 0.5(19) . . . . ?
C38 C39 C40 C43 174.4(11) . . . . ?
C37 C36 C41 C40 -0.8(19) . . . . ?
C34 C36 C41 C40 179.1(12) . . . . ?
C39 C40 C41 C36 1.2(19) . . . . ?
C43 C40 C41 C36 -172.8(12) . . . . ?
Tb2 O14 C42 O13 -4.4(12) 1_655 . . . ?
Tb2 O14 C42 C38 175.6(9) 1_655 . . . ?
Tb2 O13 C42 O14 4.4(12) 1_655 . . . ?
Tb2 O13 C42 C38 -175.5(9) 1_655 . . . ?
C37 C38 C42 O14 166.3(12) . . . . ?
C39 C38 C42 O14 -16.3(17) . . . . ?
C37 C38 C42 O13 -13.7(17) . . . . ?
C39 C38 C42 O13 163.6(12) . . . . ?
Tb1 O15 C43 O16 38(3) 4_566 . . . ?
Tb1 O15 C43 C40 -141.1(16) 4_566 . . . ?
Zn1 O16 C43 O15 3.6(17) . . . . ?
Zn1 O16 C43 C40 -177.1(8) . . . . ?
C39 C40 C43 O15 11.0(18) . . . . ?
C41 C40 C43 O15 -175.1(11) . . . . ?
C39 C40 C43 O16 -168.4(12) . . . . ?
C41 C40 C43 O16 5.5(17) . . . . ?
Tb1 O17 C44 O18 0(2) 4_566 . . . ?
Tb1 O17 C44 C45 -179.8(9) 4_566 . . . ?
Zn1 O18 C44 O17 -16.0(19) . . . . ?
Zn1 O18 C44 C45 163.4(8) . . . . ?
O17 C44 C45 C46 -9.1(16) . . . . ?
O18 C44 C45 C46 171.5(11) . . . . ?
O17 C44 C45 C50 172.0(11) . . . . ?
O18 C44 C45 C50 -7.5(16) . . . . ?
C50 C45 C46 C47 -1.3(19) . . . . ?
C44 C45 C46 C47 179.8(11) . . . . ?
C45 C46 C47 C48 -0.2(18) . . . . ?
C45 C46 C47 C51 178.2(11) . . . . ?
C46 C47 C48 C49 -0.6(18) . . . . ?
C51 C47 C48 C49 -179.0(11) . . . . ?
C47 C48 C49 C50 2.9(18) . . . . ?
C47 C48 C49 C52 -176.2(10) . . . . ?
C46 C45 C50 C49 3.5(18) . . . . ?
C44 C45 C50 C49 -177.6(10) . . . . ?
C48 C49 C50 C45 -4.3(18) . . . . ?
C52 C49 C50 C45 174.8(10) . . . . ?
N13 N12 C51 N15 0.0(14) . . . . ?
N13 N12 C51 C47 -179.9(11) . . . . ?
N14 N15 C51 N12 0.1(15) . . . . ?
N14 N15 C51 C47 -180.0(12) . . . . ?
C46 C47 C51 N12 0.2(19) . . . . ?
C48 C47 C51 N12 178.5(12) . . . . ?
C46 C47 C51 N15 -179.8(12) . . . . ?
C48 C47 C51 N15 -1.4(19) . . . . ?
Tb1 O19 C52 O20 -92.7(15) . . . . ?
Tb1 O19 C52 C49 92.0(14) . . . . ?
Zn1 O20 C52 O19 -0.1(14) 4_466 . . . ?
Zn1 O20 C52 C49 175.3(8) 4_466 . . . ?
C48 C49 C52 O19 -175.8(11) . . . . ?
C50 C49 C52 O19 5.1(17) . . . . ?
C48 C49 C52 O20 8.9(17) . . . . ?
C50 C49 C52 O20 -170.3(11) . . . . ?
Tb1 O23 C55 N17 156(3) . . . . ?
Tb1 O23 C55 C56 -26(6) . . . . ?
C53 N17 C55 O23 -5(4) . . . . ?
C54 N17 C55 O23 171(2) . . . . ?
C53 N17 C55 C56 177(2) . . . . ?
C54 N17 C55 C56 -8(4) . . . . ?
Tb1 O22 C58 N16 -164.6(11) . . . . ?
Tb1 O22 C58 C57 18(3) . . . . ?
C59 N16 C58 O22 178.9(16) . . . . ?
C60 N16 C58 O22 3(2) . . . . ?
C59 N16 C58 C57 -4(3) . . . . ?
C60 N16 C58 C57 -179.9(16) . . . . ?
