#------------------------------------------------------------------------------
#$Date: 2024-03-04 22:08:59 +0200 (Mon, 04 Mar 2024) $
#$Revision: 290151 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/79/7247989.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_7247989
loop_
_publ_author_name
'Takahara, Kazuma'
'Horino, Yuki'
'Wada, Koki'
'Sakata, Hiromu'
'Tomita, Daichi'
'Sunatsuki, Yukinari'
'Isobe, Hiroshi'
'Kojima, Masaaki'
'Suzuki, Takayoshi'
_publ_section_title
;
 The effect of solvent molecules on crystallisation of heterotrinuclear
 MII--TbIII--MII complexes with tripodal nonadentate ligands
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1004
_journal_page_last               1014
_journal_paper_doi               10.1039/D3CE01192E
_journal_volume                  26
_journal_year                    2024
_chemical_formula_moiety         'C66 H84 N7 O19 Tb Zn2'
_chemical_formula_sum            'C66 H84 N7 O19 Tb Zn2'
_chemical_formula_weight         1569.11
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2023-10-25 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.387(2)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   15.6078(8)
_cell_length_b                   19.1265(10)
_cell_length_c                   24.1307(8)
_cell_measurement_reflns_used    41928
_cell_measurement_temperature    188
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.13
_cell_volume                     6752.3(5)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.3'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      188
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            64877
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.234
_diffrn_reflns_theta_min         3.309
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_T_max  0.336
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3224.00
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_min          0.600
_refine_diff_density_max         2.58
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     868
_refine_ls_number_reflns         15445
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0490P)²+11.6356P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0997
_refine_ls_wR_factor_ref         0.1022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13957
_reflns_number_total             15445
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d3ce01192e2.cif
_cod_data_source_block           160315a
_cod_depositor_comments
'Adding full bibliography for 7247989--7247998.cif.'
_cod_database_code               7247989
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -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
Tb1 Tb 0.39999(2) 0.27541(2) 0.77382(2) 0.02188(5) Uani 1 1 d . . . . .
Zn1 Zn 0.27026(2) 0.35729(2) 0.84266(2) 0.02113(8) Uani 1 1 d . . . . .
Zn2 Zn 0.53212(2) 0.19680(2) 0.70624(2) 0.02132(8) Uani 1 1 d . . . . .
O1 O 0.34397(15) 0.13768(11) 0.79131(9) 0.0257(4) Uani 1 1 d . . . . .
O2 O 0.29810(14) 0.25238(11) 0.82972(9) 0.0234(4) Uani 1 1 d . . . . .
O3 O 0.31751(14) 0.34289(11) 0.65891(9) 0.0270(4) Uani 1 1 d . . . . .
O4 O 0.27237(13) 0.35358(11) 0.75435(8) 0.0235(4) Uani 1 1 d . . . . .
O5 O 0.57011(14) 0.32824(11) 0.84917(9) 0.0271(4) Uani 1 1 d . . . . .
O6 O 0.40950(13) 0.35752(10) 0.85162(8) 0.0224(4) Uani 1 1 d . . . . .
O7 O 0.48179(16) 0.21264(12) 0.88952(9) 0.0295(5) Uani 1 1 d . . . . .
O8 O 0.51450(13) 0.18816(10) 0.79079(8) 0.0230(4) Uani 1 1 d . . . . .
O9 O 0.44755(15) 0.41886(11) 0.74972(9) 0.0283(4) Uani 1 1 d . . . . .
O10 O 0.51159(13) 0.30122(11) 0.72693(9) 0.0233(4) Uani 1 1 d . . . . .
O11 O 0.23171(14) 0.21626(12) 0.69459(9) 0.0277(5) Uani 1 1 d . . . . .
O12 O 0.39250(13) 0.20366(11) 0.68841(8) 0.0217(4) Uani 1 1 d . . . . .
O13 O 0.4418(4) 0.1769(2) 0.4112(3) 0.1123(18) Uani 1 1 d . . . . .
O14 O 0.3636(2) 0.0947(2) 0.43019(16) 0.0703(10) Uani 1 1 d . . . . .
O15 O 0.3584(3) 0.1137(3) 0.34112(17) 0.0852(12) Uani 1 1 d . . . . .
O16 O 0.7466(5) 0.2701(4) 0.5719(3) 0.138(2) Uani 1 1 d . . . . .
O17 O 0.5927(5) 0.3428(4) 0.5230(4) 0.145(3) Uani 1 1 d . . . . .
O18 O 0.4294(5) 0.2865(3) 0.4781(2) 0.125(2) Uani 1 1 d . . . . .
O19 O 0.4159(3) 0.2152(3) 0.2687(2) 0.0947(14) Uani 1 1 d . . . . .
N1 N 0.23000(17) 0.31963(13) 0.91490(11) 0.0260(5) Uani 1 1 d . . . . .
N2 N 0.13426(17) 0.39054(14) 0.80707(11) 0.0270(5) Uani 1 1 d . . . . .
N3 N 0.29474(17) 0.45460(13) 0.88614(11) 0.0248(5) Uani 1 1 d . . . . .
N4 N 0.58738(17) 0.09418(14) 0.72338(11) 0.0263(5) Uani 1 1 d . . . . .
N5 N 0.65996(17) 0.22973(14) 0.70536(12) 0.0275(5) Uani 1 1 d . . . . .
N6 N 0.50591(17) 0.17392(14) 0.61568(11) 0.0265(5) Uani 1 1 d . . . . .
N7 N 0.3853(2) 0.1282(2) 0.39378(18) 0.0515(9) Uani 1 1 d . . . . .
C1 C 0.0941(2) 0.47268(19) 0.94257(15) 0.0344(7) Uani 1 1 d . . . . .
H1A H 0.0465 0.4413 0.9459 0.041 Uiso 1 1 calc R U . . .
H1B H 0.0657 0.5147 0.9206 0.041 Uiso 1 1 calc R U . . .
H1C H 0.1349 0.4860 0.9822 0.041 Uiso 1 1 calc R U . . .
C2 C 0.1504(2) 0.43440(17) 0.90911(13) 0.0268(6) Uani 1 1 d . . . . .
C3 C 0.2000(2) 0.37367(17) 0.94862(13) 0.0288(6) Uani 1 1 d . . . . .
H3A H 0.2540 0.3919 0.9808 0.035 Uiso 1 1 calc R U . . .
H3B H 0.1587 0.3519 0.9668 0.035 Uiso 1 1 calc R U . . .
C4 C 0.2116(2) 0.25620(17) 0.92450(14) 0.0299(6) Uani 1 1 d . . . . .
H4 H 0.1802 0.2492 0.9514 0.036 Uiso 1 1 calc R U . . .
C5 C 0.2348(2) 0.19420(16) 0.89768(14) 0.0302(7) Uani 1 1 d . . . . .
C6 C 0.2148(3) 0.12963(19) 0.91940(17) 0.0432(9) Uani 1 1 d . . . . .
H6 H 0.1854 0.1290 0.9479 0.052 Uiso 1 1 calc R U . . .
C7 C 0.2382(3) 0.06795(19) 0.89904(18) 0.0477(10) Uani 1 1 d . . . . .
H7 H 0.2250 0.0248 0.9138 0.057 Uiso 1 1 calc R U . . .
C8 C 0.2825(3) 0.06788(17) 0.85571(15) 0.0360(7) Uani 1 1 d . . . . .
H8 H 0.2991 0.0249 0.8425 0.043 Uiso 1 1 calc R U . . .
C9 C 0.3008(2) 0.13042(16) 0.83333(13) 0.0265(6) Uani 1 1 d . . . . .
C10 C 0.3560(2) 0.07552(17) 0.76125(14) 0.0320(7) Uani 1 1 d . . . . .
H10A H 0.2968 0.0525 0.7427 0.038 Uiso 1 1 calc R U . . .
H10B H 0.3979 0.0436 0.7898 0.038 Uiso 1 1 calc R U . . .
H10C H 0.3815 0.0881 0.7308 0.038 Uiso 1 1 calc R U . . .
C11 C 0.2780(2) 0.19525(15) 0.85323(12) 0.0233(6) Uani 1 1 d . . . . .
C12 C 0.0867(2) 0.40640(19) 0.85071(14) 0.0327(7) Uani 1 1 d . . . . .
H12A H 0.0377 0.4411 0.8329 0.039 Uiso 1 1 calc R U . . .
H12B H 0.0575 0.3631 0.8580 0.039 Uiso 1 1 calc R U . . .
C13 C 0.0921(2) 0.40383(17) 0.75319(13) 0.0285(6) Uani 1 1 d . . . . .
H13 H 0.0321 0.4220 0.7439 0.034 Uiso 1 1 calc R U . . .
C14 C 0.1241(2) 0.39485(16) 0.70212(13) 0.0267(6) Uani 1 1 d . . . . .
C15 C 0.0631(2) 0.41399(19) 0.64702(14) 0.0361(8) Uani 1 1 d . . . . .
H15 H 0.0040 0.4303 0.6437 0.043 Uiso 1 1 calc R U . . .
C16 C 0.0867(3) 0.4097(2) 0.59628(14) 0.0422(9) Uani 1 1 d . . . . .
H16 H 0.0433 0.4237 0.5594 0.051 Uiso 1 1 calc R U . . .
C17 C 0.1715(2) 0.38582(18) 0.59796(13) 0.0336(7) Uani 1 1 d . . . . .
H17 H 0.1864 0.3826 0.5631 0.040 Uiso 1 1 calc R U . . .
C18 C 0.2325(2) 0.36712(15) 0.65148(12) 0.0247(6) Uani 1 1 d . . . . .
C19 C 0.3522(2) 0.34939(18) 0.60986(14) 0.0329(7) Uani 1 1 d . . . . .
H19A H 0.4133 0.3287 0.6214 0.040 Uiso 1 1 calc R U . . .
H19B H 0.3553 0.3989 0.6004 0.040 Uiso 1 1 calc R U . . .
H19C H 0.3110 0.3249 0.5751 0.040 Uiso 1 1 calc R U . . .
C20 C 0.2109(2) 0.37151(14) 0.70514(12) 0.0227(6) Uani 1 1 d . . . . .
C21 C 0.2166(2) 0.48758(16) 0.89792(14) 0.0296(6) Uani 1 1 d . . . . .
H21A H 0.1824 0.5171 0.8637 0.036 Uiso 1 1 calc R U . . .
H21B H 0.2407 0.5185 0.9329 0.036 Uiso 1 1 calc R U . . .
C22 C 0.3706(2) 0.48468(16) 0.90982(13) 0.0270(6) Uani 1 1 d . . . . .
H22 H 0.3707 0.5254 0.9323 0.032 Uiso 1 1 calc R U . . .
C23 C 0.4571(2) 0.46360(16) 0.90625(12) 0.0251(6) Uani 1 1 d . . . . .
C24 C 0.5302(2) 0.50931(17) 0.93254(14) 0.0315(7) Uani 1 1 d . . . . .
H24 H 0.5208 0.5502 0.9520 0.038 Uiso 1 1 calc R U . . .
C25 C 0.6152(2) 0.49535(18) 0.93037(14) 0.0334(7) Uani 1 1 d . . . . .
H25 H 0.6638 0.5272 0.9480 0.040 Uiso 1 1 calc R U . . .
C26 C 0.6317(2) 0.43478(17) 0.90251(13) 0.0282(6) Uani 1 1 d . . . . .
H26 H 0.6908 0.4259 0.9010 0.034 Uiso 1 1 calc R U . . .
C27 C 0.5620(2) 0.38922(16) 0.87777(12) 0.0238(6) Uani 1 1 d . . . . .
C28 C 0.6588(2) 0.30465(19) 0.85535(15) 0.0349(7) Uani 1 1 d . . . . .
H28A H 0.6942 0.2972 0.8973 0.042 Uiso 1 1 calc R U . . .
H28B H 0.6894 0.3398 0.8392 0.042 Uiso 1 1 calc R U . . .
H28C H 0.6544 0.2606 0.8338 0.042 Uiso 1 1 calc R U . . .
C29 C 0.47276(19) 0.40250(15) 0.87796(12) 0.0228(6) Uani 1 1 d . . . . .
C30 C 0.7235(2) 0.0853(2) 0.61710(16) 0.0402(8) Uani 1 1 d . . . . .
H30A H 0.7423 0.1195 0.5933 0.048 Uiso 1 1 calc R U . . .
H30B H 0.6904 0.0469 0.5917 0.048 Uiso 1 1 calc R U . . .
H30C H 0.7777 0.0667 0.6481 0.048 Uiso 1 1 calc R U . . .
C31 C 0.6597(2) 0.12148(18) 0.64609(14) 0.0299(6) Uani 1 1 d . . . . .
C32 C 0.6194(2) 0.06522(17) 0.67629(14) 0.0307(7) Uani 1 1 d . . . . .
H32A H 0.5673 0.0421 0.6458 0.037 Uiso 1 1 calc R U . . .
H32B H 0.6665 0.0292 0.6940 0.037 Uiso 1 1 calc R U . . .
C33 C 0.6120(2) 0.06195(16) 0.77298(14) 0.0289(6) Uani 1 1 d . . . . .
H33 H 0.6460 0.0202 0.7752 0.035 Uiso 1 1 calc R U . . .
C34 C 0.5939(2) 0.08168(16) 0.82736(13) 0.0277(6) Uani 1 1 d . . . . .
C35 C 0.6275(2) 0.03668(19) 0.87635(15) 0.0361(7) Uani 1 1 d . . . . .
H35 H 0.6607 -0.0039 0.8733 0.043 Uiso 1 1 calc R U . . .
C36 C 0.6135(3) 0.0502(2) 0.92914(15) 0.0423(9) Uani 1 1 d . . . . .
H36 H 0.6376 0.0190 0.9615 0.051 Uiso 1 1 calc R U . . .
C37 C 0.5643(2) 0.1090(2) 0.93526(14) 0.0368(8) Uani 1 1 d . . . . .
H37 H 0.5539 0.1176 0.9712 0.044 Uiso 1 1 calc R U . . .
C38 C 0.5315(2) 0.15394(17) 0.88856(13) 0.0276(6) Uani 1 1 d . . . . .
C39 C 0.4695(3) 0.23127(19) 0.94464(14) 0.0366(8) Uani 1 1 d . . . . .
H39A H 0.5294 0.2387 0.9754 0.044 Uiso 1 1 calc R U . . .
H39B H 0.4375 0.1934 0.9567 0.044 Uiso 1 1 calc R U . . .
H39C H 0.4334 0.2743 0.9391 0.044 Uiso 1 1 calc R U . . .
C40 C 0.54610(19) 0.14218(16) 0.83315(12) 0.0241(6) Uani 1 1 d . . . . .
C41 C 0.7157(2) 0.17442(18) 0.69158(15) 0.0314(7) Uani 1 1 d . . . . .
H41A H 0.7503 0.1494 0.7285 0.038 Uiso 1 1 calc R U . . .
H41B H 0.7607 0.1966 0.6766 0.038 Uiso 1 1 calc R U . . .
C42 C 0.6862(2) 0.29261(18) 0.70311(14) 0.0306(7) Uani 1 1 d . . . . .
H42 H 0.7403 0.2985 0.6941 0.037 Uiso 1 1 calc R U . . .
C43 C 0.6423(2) 0.35589(17) 0.71280(14) 0.0293(6) Uani 1 1 d . . . . .
C44 C 0.6867(2) 0.4192(2) 0.70962(18) 0.0408(8) Uani 1 1 d . . . . .
H44 H 0.7417 0.4183 0.7011 0.049 Uiso 1 1 calc R U . . .
C45 C 0.6515(3) 0.48210(19) 0.71861(19) 0.0440(9) Uani 1 1 d . . . . .
H45 H 0.6818 0.5244 0.7159 0.053 Uiso 1 1 calc R U . . .
C46 C 0.5708(2) 0.48415(18) 0.73179(16) 0.0367(7) Uani 1 1 d . . . . .
H46 H 0.5469 0.5279 0.7382 0.044 Uiso 1 1 calc R U . . .
C47 C 0.5258(2) 0.42332(16) 0.73552(13) 0.0272(6) Uani 1 1 d . . . . .
C48 C 0.4045(2) 0.48286(17) 0.75476(16) 0.0354(7) Uani 1 1 d . . . . .
H48A H 0.3896 0.5091 0.7177 0.042 Uiso 1 1 calc R U . . .
H48B H 0.4460 0.5105 0.7872 0.042 Uiso 1 1 calc R U . . .
H48C H 0.3483 0.4730 0.7628 0.042 Uiso 1 1 calc R U . . .
C49 C 0.5590(2) 0.35739(15) 0.72468(12) 0.0233(6) Uani 1 1 d . . . . .
C50 C 0.5859(2) 0.15954(19) 0.59726(14) 0.0319(7) Uani 1 1 d . . . . .
H50A H 0.6105 0.2041 0.5883 0.038 Uiso 1 1 calc R U . . .
H50B H 0.5664 0.1306 0.5610 0.038 Uiso 1 1 calc R U . . .
C51 C 0.4296(2) 0.16377(15) 0.57708(12) 0.0246(6) Uani 1 1 d . . . . .
H51 H 0.4284 0.1493 0.5392 0.030 Uiso 1 1 calc R U . . .
C52 C 0.3415(2) 0.17225(15) 0.58528(12) 0.0234(6) Uani 1 1 d . . . . .
C53 C 0.2667(2) 0.15960(16) 0.53510(12) 0.0276(6) Uani 1 1 d . . . . .
H53 H 0.2747 0.1472 0.4991 0.033 Uiso 1 1 calc R U . . .
C54 C 0.1804(2) 0.16520(17) 0.53786(13) 0.0320(7) Uani 1 1 d . . . . .
H54 H 0.1291 0.1562 0.5033 0.038 Uiso 1 1 calc R U . . .
C55 C 0.1654(2) 0.18415(16) 0.59098(13) 0.0285(6) Uani 1 1 d . . . . .
H55 H 0.1049 0.1881 0.5914 0.034 Uiso 1 1 calc R U . . .
C56 C 0.23760(19) 0.19641(15) 0.64047(12) 0.0232(6) Uani 1 1 d . . . . .
C57 C 0.1461(2) 0.2099(2) 0.70362(16) 0.0366(7) Uani 1 1 d . . . . .
H57A H 0.1241 0.1616 0.6957 0.044 Uiso 1 1 calc R U . . .
H57B H 0.1013 0.2415 0.6767 0.044 Uiso 1 1 calc R U . . .
H57C H 0.1542 0.2220 0.7446 0.044 Uiso 1 1 calc R U . . .
C58 C 0.32774(19) 0.19079(14) 0.63927(12) 0.0215(5) Uani 1 1 d . . . . .
C60 C 0.8344(5) 0.3052(5) 0.5847(5) 0.133(4) Uani 1 1 d . . . . .
H60A H 0.8516 0.3303 0.6228 0.160 Uiso 1 1 calc R U . . .
H60B H 0.8312 0.3393 0.5532 0.160 Uiso 1 1 calc R U . . .
C61 C 0.6225(13) 0.4456(7) 0.5448(6) 0.287(12) Uani 1 1 d D . . . .
H61A H 0.6135 0.4471 0.5025 0.344 Uiso 1 1 calc R U . . .
H61B H 0.6857 0.4319 0.5672 0.344 Uiso 1 1 calc R U . . .
H61C H 0.6105 0.4919 0.5578 0.344 Uiso 1 1 calc R U . . .
C62 C 0.5640(13) 0.3981(16) 0.5544(7) 0.37(2) Uani 1 1 d D . . . .
H62A H 0.4989 0.4112 0.5353 0.444 Uiso 1 1 calc R U . . .
H62B H 0.5778 0.3876 0.5968 0.444 Uiso 1 1 calc R U . . .
C63 C 0.3378(5) 0.3428(4) 0.3906(3) 0.111(3) Uani 1 1 d . . . . .
H63A H 0.3267 0.3003 0.3664 0.133 Uiso 1 1 calc R U . . .
H63B H 0.3942 0.3652 0.3906 0.133 Uiso 1 1 calc R U . . .
H63C H 0.2864 0.3751 0.3742 0.133 Uiso 1 1 calc R U . . .
C64 C 0.3466(5) 0.3245(4) 0.4513(3) 0.092(2) Uani 1 1 d . . . . .
H64A H 0.3473 0.3676 0.4742 0.111 Uiso 1 1 calc R U . . .
H64B H 0.2938 0.2957 0.4511 0.111 Uiso 1 1 calc R U . . .
C65 C 0.4790(5) 0.3278(4) 0.2752(4) 0.117(3) Uani 1 1 d . . . . .
H65A H 0.4244 0.3488 0.2795 0.140 Uiso 1 1 calc R U . . .
H65B H 0.4713 0.3252 0.2331 0.140 Uiso 1 1 calc R U . . .
H65C H 0.5325 0.3567 0.2959 0.140 Uiso 1 1 calc R U . . .
C66 C 0.4917(5) 0.2607(4) 0.2993(4) 0.103(2) Uani 1 1 d . . . . .
H66A H 0.4982 0.2634 0.3416 0.124 Uiso 1 1 calc R U . . .
H66B H 0.5488 0.2407 0.2970 0.124 Uiso 1 1 calc R U . . .
C67 C 0.8996(6) 0.2519(6) 0.5872(5) 0.168(5) Uani 1 1 d . . . . .
H67A H 0.8887 0.2337 0.5474 0.202 Uiso 1 1 calc R U . . .
H67B H 0.8937 0.2139 0.6129 0.202 Uiso 1 1 calc R U . . .
H67C H 0.9614 0.2716 0.6032 0.202 Uiso 1 1 calc R 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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Tb Tb -0.1723 4.1537
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Zn Zn 0.2839 1.4301
;
International Tables for Crystallography
(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
O8 Tb1 O4 173.83(7) . . ?
O8 Tb1 O6 119.00(7) . . ?
O4 Tb1 O6 64.47(7) . . ?
O8 Tb1 O10 66.76(7) . . ?
O4 Tb1 O10 117.48(7) . . ?
O6 Tb1 O10 111.69(7) . . ?
O8 Tb1 O12 64.08(6) . . ?
O4 Tb1 O12 113.05(6) . . ?
O6 Tb1 O12 173.45(7) . . ?
O10 Tb1 O12 63.51(7) . . ?
O8 Tb1 O2 111.82(7) . . ?
O4 Tb1 O2 64.40(7) . . ?
O6 Tb1 O2 64.25(7) . . ?
O10 Tb1 O2 174.78(6) . . ?
O12 Tb1 O2 120.81(7) . . ?
O8 Tb1 O5 70.05(6) . . ?
O4 Tb1 O5 115.57(6) . . ?
O6 Tb1 O5 58.54(6) . . ?
O10 Tb1 O5 64.12(6) . . ?
O12 Tb1 O5 120.04(6) . . ?
O2 Tb1 O5 110.67(6) . . ?
O8 Tb1 O1 64.95(7) . . ?
O4 Tb1 O1 109.13(7) . . ?
O6 Tb1 O1 115.14(6) . . ?
O10 Tb1 O1 124.17(6) . . ?
O12 Tb1 O1 71.30(6) . . ?
O2 Tb1 O1 57.52(6) . . ?
O5 Tb1 O1 120.12(6) . . ?
O8 Tb1 O11 107.18(6) . . ?
O4 Tb1 O11 67.26(6) . . ?
O6 Tb1 O11 124.45(6) . . ?
O10 Tb1 O11 113.87(6) . . ?
O12 Tb1 O11 57.07(6) . . ?
O2 Tb1 O11 71.33(6) . . ?
O5 Tb1 O11 176.97(6) . . ?
O1 Tb1 O11 58.75(6) . . ?
O8 Tb1 O7 59.31(7) . . ?
O4 Tb1 O7 120.24(7) . . ?
O6 Tb1 O7 68.44(7) . . ?
O10 Tb1 O7 112.68(7) . . ?
O12 Tb1 O7 117.11(6) . . ?
O2 Tb1 O7 63.17(7) . . ?
O5 Tb1 O7 61.89(6) . . ?
O1 Tb1 O7 61.92(6) . . ?
O11 Tb1 O7 118.03(6) . . ?
O8 Tb1 O3 122.06(6) . . ?
O4 Tb1 O3 58.53(6) . . ?
O6 Tb1 O3 109.79(6) . . ?
O10 Tb1 O3 67.62(6) . . ?
O12 Tb1 O3 64.64(6) . . ?
O2 Tb1 O3 116.43(6) . . ?
O5 Tb1 O3 117.18(6) . . ?
O1 Tb1 O3 119.49(6) . . ?
O11 Tb1 O3 62.99(6) . . ?
O7 Tb1 O3 178.22(6) . . ?
O8 Tb1 Zn2 39.15(5) . . ?
O4 Tb1 Zn2 141.54(5) . . ?
O6 Tb1 Zn2 141.21(5) . . ?
O10 Tb1 Zn2 38.17(5) . . ?
O12 Tb1 Zn2 37.33(5) . . ?
O2 Tb1 Zn2 143.35(5) . . ?
O5 Tb1 Zn2 82.86(4) . . ?
O1 Tb1 Zn2 86.04(4) . . ?
O11 Tb1 Zn2 94.19(4) . . ?
O7 Tb1 Zn2 98.16(5) . . ?
O3 Tb1 Zn2 83.12(4) . . ?
N2 Zn1 O2 117.55(9) . . ?
N2 Zn1 N3 85.29(10) . . ?
O2 Zn1 N3 155.25(9) . . ?
N2 Zn1 O6 154.67(9) . . ?
O2 Zn1 O6 75.98(8) . . ?
N3 Zn1 O6 86.87(9) . . ?
N2 Zn1 O4 88.10(9) . . ?
O2 Zn1 O4 75.22(8) . . ?
N3 Zn1 O4 117.49(9) . . ?
O6 Zn1 O4 74.32(7) . . ?
N2 Zn1 N1 83.94(10) . . ?
O2 Zn1 N1 86.28(9) . . ?
N3 Zn1 N1 86.91(10) . . ?
O6 Zn1 N1 119.65(9) . . ?
O4 Zn1 N1 153.63(9) . . ?
N2 Zn1 Tb1 128.95(7) . . ?
O2 Zn1 Tb1 45.62(6) . . ?
N3 Zn1 Tb1 127.78(7) . . ?
O6 Zn1 Tb1 44.42(5) . . ?
O4 Zn1 Tb1 44.28(5) . . ?
N1 Zn1 Tb1 128.68(7) . . ?
O12 Zn2 N5 155.91(9) . . ?
O12 Zn2 O10 75.75(8) . . ?
N5 Zn2 O10 86.66(9) . . ?
O12 Zn2 N6 89.29(9) . . ?
N5 Zn2 N6 83.94(10) . . ?
O10 Zn2 N6 116.60(9) . . ?
O12 Zn2 N4 115.13(9) . . ?
N5 Zn2 N4 87.50(10) . . ?
O10 Zn2 N4 155.88(9) . . ?
N6 Zn2 N4 85.96(10) . . ?
O12 Zn2 O8 74.34(7) . . ?
N5 Zn2 O8 117.85(9) . . ?
O10 Zn2 O8 76.64(8) . . ?
N6 Zn2 O8 156.15(9) . . ?
N4 Zn2 O8 85.53(9) . . ?
O12 Zn2 Tb1 45.64(5) . . ?
N5 Zn2 Tb1 127.65(7) . . ?
O10 Zn2 Tb1 45.51(6) . . ?
N6 Zn2 Tb1 130.86(7) . . ?
N4 Zn2 Tb1 126.08(7) . . ?
O8 Zn2 Tb1 44.00(5) . . ?
C9 O1 C10 117.5(2) . . ?
C9 O1 Tb1 116.52(16) . . ?
C10 O1 Tb1 126.00(18) . . ?
C11 O2 Zn1 129.48(19) . . ?
C11 O2 Tb1 132.93(19) . . ?
Zn1 O2 Tb1 96.74(8) . . ?
C18 O3 C19 118.9(2) . . ?
C18 O3 Tb1 111.32(16) . . ?
C19 O3 Tb1 129.69(17) . . ?
C20 O4 Zn1 130.08(19) . . ?
C20 O4 Tb1 130.36(18) . . ?
Zn1 O4 Tb1 97.18(7) . . ?
C27 O5 C28 118.2(2) . . ?
C27 O5 Tb1 113.17(16) . . ?
C28 O5 Tb1 128.23(18) . . ?
C29 O6 Zn1 129.30(19) . . ?
C29 O6 Tb1 130.04(18) . . ?
Zn1 O6 Tb1 97.88(7) . . ?
C38 O7 C39 118.2(2) . . ?
C38 O7 Tb1 112.70(17) . . ?
C39 O7 Tb1 128.81(19) . . ?
C40 O8 Zn2 130.77(19) . . ?
C40 O8 Tb1 131.58(19) . . ?
Zn2 O8 Tb1 96.85(7) . . ?
C47 O9 C48 116.9(2) . . ?
C49 O10 Zn2 128.99(19) . . ?
C49 O10 Tb1 133.45(18) . . ?
Zn2 O10 Tb1 96.33(8) . . ?
C56 O11 C57 119.3(2) . . ?
C56 O11 Tb1 112.68(16) . . ?
C57 O11 Tb1 127.92(18) . . ?
C58 O12 Zn2 127.67(19) . . ?
C58 O12 Tb1 132.56(18) . . ?
Zn2 O12 Tb1 97.03(7) . . ?
C4 N1 C3 115.1(3) . . ?
C4 N1 Zn1 127.1(2) . . ?
C3 N1 Zn1 116.28(19) . . ?
C13 N2 C12 118.0(3) . . ?
C13 N2 Zn1 125.0(2) . . ?
C12 N2 Zn1 116.63(18) . . ?
C22 N3 C21 115.0(3) . . ?
C22 N3 Zn1 127.5(2) . . ?
C21 N3 Zn1 116.88(19) . . ?
C33 N4 C32 117.4(3) . . ?
C33 N4 Zn2 126.6(2) . . ?
C32 N4 Zn2 114.45(19) . . ?
C42 N5 C41 116.2(3) . . ?
C42 N5 Zn2 127.0(2) . . ?
C41 N5 Zn2 115.1(2) . . ?
C51 N6 C50 115.5(3) . . ?
C51 N6 Zn2 126.4(2) . . ?
C50 N6 Zn2 117.65(19) . . ?
O15 N7 O14 123.0(4) . . ?
O15 N7 O13 117.7(5) . . ?
O14 N7 O13 119.2(5) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C12 C2 C3 109.7(3) . . ?
C12 C2 C21 109.6(3) . . ?
C3 C2 C21 112.7(3) . . ?
C12 C2 C1 109.9(3) . . ?
C3 C2 C1 106.6(2) . . ?
C21 C2 C1 108.2(3) . . ?
N1 C3 C2 111.9(2) . . ?
N1 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
N1 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
N1 C4 C5 125.6(3) . . ?
N1 C4 H4 117.2 . . ?
C5 C4 H4 117.2 . . ?
C6 C5 C11 120.2(3) . . ?
C6 C5 C4 115.1(3) . . ?
C11 C5 C4 124.7(3) . . ?
C7 C6 C5 119.7(3) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 121.0(3) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C9 C8 C7 120.0(3) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 O1 125.7(3) . . ?
C8 C9 C11 120.9(3) . . ?
O1 C9 C11 113.4(3) . . ?
O1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O1 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O2 C11 C9 117.0(3) . . ?
O2 C11 C5 124.8(3) . . ?
C9 C11 C5 118.2(3) . . ?
C2 C12 N2 113.3(2) . . ?
C2 C12 H12A 108.9 . . ?
N2 C12 H12A 108.9 . . ?
C2 C12 H12B 108.9 . . ?
N2 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N2 C13 C14 128.6(3) . . ?
N2 C13 H13 115.7 . . ?
C14 C13 H13 115.7 . . ?
C15 C14 C20 117.5(3) . . ?
C15 C14 C13 116.4(3) . . ?
C20 C14 C13 126.0(3) . . ?
C14 C15 C16 121.4(3) . . ?
C14 C15 H15 119.3 . . ?
C16 C15 H15 119.3 . . ?
C17 C16 C15 122.2(3) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C18 C17 C16 117.3(3) . . ?
C18 C17 H17 121.3 . . ?
C16 C17 H17 121.3 . . ?
C17 C18 O3 123.0(3) . . ?
C17 C18 C20 122.0(3) . . ?
O3 C18 C20 115.0(2) . . ?
O3 C19 H19A 109.5 . . ?
O3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C20 C14 121.9(3) . . ?
O4 C20 C18 118.6(3) . . ?
C14 C20 C18 119.5(2) . . ?
N3 C21 C2 113.5(2) . . ?
N3 C21 H21A 108.9 . . ?
C2 C21 H21A 108.9 . . ?
N3 C21 H21B 108.9 . . ?
C2 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
N3 C22 C23 126.7(3) . . ?
N3 C22 H22 116.7 . . ?
C23 C22 H22 116.7 . . ?
C24 C23 C29 118.8(3) . . ?
C24 C23 C22 115.5(3) . . ?
C29 C23 C22 125.6(3) . . ?
C25 C24 C23 120.5(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 121.3(3) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C27 C26 C25 119.1(3) . . ?
C27 C26 H26 120.5 . . ?
C25 C26 H26 120.5 . . ?
C26 C27 O5 124.2(3) . . ?
C26 C27 C29 121.4(3) . . ?
O5 C27 C29 114.4(2) . . ?
O5 C28 H28A 109.5 . . ?
O5 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
O5 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O6 C29 C23 123.6(3) . . ?
O6 C29 C27 117.4(3) . . ?
C23 C29 C27 119.0(3) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C50 C31 C41 109.3(3) . . ?
C50 C31 C32 112.0(3) . . ?
C41 C31 C32 110.3(3) . . ?
C50 C31 C30 107.1(3) . . ?
C41 C31 C30 108.8(3) . . ?
C32 C31 C30 109.2(3) . . ?
N4 C32 C31 113.4(3) . . ?
N4 C32 H32A 108.9 . . ?
C31 C32 H32A 108.9 . . ?
N4 C32 H32B 108.9 . . ?
C31 C32 H32B 108.9 . . ?
H32A C32 H32B 107.7 . . ?
N4 C33 C34 128.1(3) . . ?
N4 C33 H33 116.0 . . ?
C34 C33 H33 116.0 . . ?
C35 C34 C40 118.3(3) . . ?
C35 C34 C33 117.2(3) . . ?
C40 C34 C33 124.5(3) . . ?
C36 C35 C34 121.6(3) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 120.9(3) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 118.7(3) . . ?
C38 C37 H37 120.6 . . ?
C36 C37 H37 120.6 . . ?
O7 C38 C37 123.6(3) . . ?
O7 C38 C40 114.5(3) . . ?
C37 C38 C40 121.9(3) . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O8 C40 C34 122.9(3) . . ?
O8 C40 C38 118.6(3) . . ?
C34 C40 C38 118.5(3) . . ?
N5 C41 C31 113.7(2) . . ?
N5 C41 H41A 108.8 . . ?
C31 C41 H41A 108.8 . . ?
N5 C41 H41B 108.8 . . ?
C31 C41 H41B 108.8 . . ?
H41A C41 H41B 107.7 . . ?
N5 C42 C43 127.1(3) . . ?
N5 C42 H42 116.5 . . ?
C43 C42 H42 116.5 . . ?
C44 C43 C49 119.5(3) . . ?
C44 C43 C42 116.1(3) . . ?
C49 C43 C42 124.4(3) . . ?
C45 C44 C43 120.9(3) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 120.0(3) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.6(3) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 O9 125.7(3) . . ?
C46 C47 C49 120.7(3) . . ?
O9 C47 C49 113.7(3) . . ?
O9 C48 H48A 109.5 . . ?
O9 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O9 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O10 C49 C47 118.1(3) . . ?
O10 C49 C43 123.8(3) . . ?
C47 C49 C43 118.1(3) . . ?
N6 C50 C31 110.2(3) . . ?
N6 C50 H50A 109.6 . . ?
C31 C50 H50A 109.6 . . ?
N6 C50 H50B 109.6 . . ?
C31 C50 H50B 109.6 . . ?
H50A C50 H50B 108.1 . . ?
N6 C51 C52 125.4(3) . . ?
N6 C51 H51 117.3 . . ?
C52 C51 H51 117.3 . . ?
C53 C52 C58 119.4(3) . . ?
C53 C52 C51 114.1(3) . . ?
C58 C52 C51 126.4(2) . . ?
C54 C53 C52 119.2(3) . . ?
C54 C53 H53 120.4 . . ?
C52 C53 H53 120.4 . . ?
C53 C54 C55 122.2(3) . . ?
C53 C54 H54 118.9 . . ?
C55 C54 H54 118.9 . . ?
C56 C55 C54 119.4(3) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 O11 124.8(3) . . ?
C55 C56 C58 119.8(3) . . ?
O11 C56 C58 115.4(2) . . ?
O11 C57 H57A 109.5 . . ?
O11 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O11 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O12 C58 C56 115.6(3) . . ?
O12 C58 C52 124.5(3) . . ?
C56 C58 C52 119.9(2) . . ?
O16 C60 C67 106.5(8) . . ?
O16 C60 H60A 110.4 . . ?
C67 C60 H60A 110.4 . . ?
O16 C60 H60B 110.4 . . ?
C67 C60 H60B 110.4 . . ?
H60A C60 H60B 108.6 . . ?
C62 C61 H61A 109.5 . . ?
C62 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C62 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C61 C62 O17 92.9(14) . . ?
C61 C62 H62A 113.1 . . ?
O17 C62 H62A 113.1 . . ?
C61 C62 H62B 113.1 . . ?
O17 C62 H62B 113.1 . . ?
H62A C62 H62B 110.5 . . ?
C64 C63 H63A 109.5 . . ?
C64 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C64 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
O18 C64 C63 109.3(6) . . ?
O18 C64 H64A 109.8 . . ?
C63 C64 H64A 109.8 . . ?
O18 C64 H64B 109.8 . . ?
C63 C64 H64B 109.8 . . ?
H64A C64 H64B 108.3 . . ?
C66 C65 H65A 109.5 . . ?
C66 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C66 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C65 C66 O19 111.6(7) . . ?
C65 C66 H66A 109.3 . . ?
O19 C66 H66A 109.3 . . ?
C65 C66 H66B 109.3 . . ?
O19 C66 H66B 109.3 . . ?
H66A C66 H66B 108.0 . . ?
C60 C67 H67A 109.5 . . ?
C60 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C60 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 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
Tb1 O8 2.374(2) . ?
Tb1 O4 2.402(2) . ?
Tb1 O6 2.4122(19) . ?
Tb1 O10 2.435(2) . ?
Tb1 O12 2.4447(19) . ?
Tb1 O2 2.457(2) . ?
Tb1 O5 2.831(2) . ?
Tb1 O1 2.853(2) . ?
Tb1 O11 2.887(2) . ?
Tb1 O7 2.895(2) . ?
Tb1 O3 2.920(2) . ?
Tb1 Zn2 3.3935(4) . ?
Zn1 N2 2.092(3) . ?
Zn1 O2 2.099(2) . ?
Zn1 N3 2.105(2) . ?
Zn1 O6 2.108(2) . ?
Zn1 O4 2.144(2) . ?
Zn1 N1 2.172(3) . ?
Zn2 O12 2.073(2) . ?
Zn2 N5 2.099(3) . ?
Zn2 O10 2.110(2) . ?
Zn2 N6 2.124(2) . ?
Zn2 N4 2.126(3) . ?
Zn2 O8 2.158(2) . ?
O1 C9 1.407(4) . ?
O1 C10 1.439(4) . ?
O2 C11 1.318(4) . ?
O3 C18 1.357(4) . ?
O3 C19 1.468(4) . ?
O4 C20 1.286(3) . ?
O5 C27 1.383(4) . ?
O5 C28 1.414(4) . ?
O6 C29 1.297(3) . ?
O7 C38 1.369(4) . ?
O7 C39 1.453(4) . ?
O8 C40 1.308(3) . ?
O9 C47 1.381(4) . ?
O9 C48 1.421(4) . ?
O10 C49 1.316(3) . ?
O11 C56 1.393(4) . ?
O11 C57 1.433(4) . ?
O12 C58 1.286(3) . ?
O13 N7 1.249(5) . ?
O14 N7 1.227(5) . ?
O15 N7 1.223(5) . ?
O16 C60 1.459(9) . ?
O17 C62 1.46(3) . ?
O18 C64 1.427(9) . ?
O19 C66 1.448(9) . ?
N1 C4 1.286(4) . ?
N1 C3 1.488(4) . ?
N2 C13 1.262(4) . ?
N2 C12 1.516(4) . ?
N3 C22 1.260(4) . ?
N3 C21 1.486(4) . ?
N4 C33 1.280(4) . ?
N4 C32 1.498(4) . ?
N5 C42 1.278(4) . ?
N5 C41 1.480(4) . ?
N6 C51 1.246(4) . ?
N6 C50 1.489(4) . ?
C1 C2 1.567(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C12 1.512(4) . ?
C2 C3 1.530(4) . ?
C2 C21 1.539(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.456(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.418(5) . ?
C5 C11 1.452(4) . ?
C6 C7 1.375(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.440(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.382(4) . ?
C8 H8 0.9500 . ?
C9 C11 1.419(4) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.492(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.388(4) . ?
C14 C20 1.403(4) . ?
C15 C16 1.399(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.358(4) . ?
C17 H17 0.9500 . ?
C18 C20 1.450(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.440(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(4) . ?
C23 C29 1.417(4) . ?
C24 C25 1.372(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.408(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.359(4) . ?
C26 H26 0.9500 . ?
C27 C29 1.418(4) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.563(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C50 1.517(4) . ?
C31 C41 1.525(4) . ?
C31 C32 1.551(5) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.484(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.408(4) . ?
C34 C40 1.410(4) . ?
C35 C36 1.390(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.399(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.367(4) . ?
C37 H37 0.9500 . ?
C38 C40 1.450(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.449(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.411(5) . ?
C43 C49 1.426(4) . ?
C44 C45 1.370(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.404(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(4) . ?
C46 H46 0.9500 . ?
C47 C49 1.422(4) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.464(4) . ?
C51 H51 0.9500 . ?
C52 C53 1.379(4) . ?
C52 C58 1.437(4) . ?
C53 C54 1.376(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.428(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.347(4) . ?
C55 H55 0.9500 . ?
C56 C58 1.421(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C60 C67 1.426(13) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.363(16) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 C64 1.464(9) . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.396(9) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
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
C4 N1 C3 C2 -133.1(3) . . . . ?
Zn1 N1 C3 C2 33.7(3) . . . . ?
C12 C2 C3 N1 41.8(3) . . . . ?
C21 C2 C3 N1 -80.6(3) . . . . ?
C1 C2 C3 N1 160.8(3) . . . . ?
C3 N1 C4 C5 -179.1(3) . . . . ?
Zn1 N1 C4 C5 15.8(5) . . . . ?
N1 C4 C5 C6 174.4(3) . . . . ?
N1 C4 C5 C11 -3.7(5) . . . . ?
C11 C5 C6 C7 1.3(6) . . . . ?
C4 C5 C6 C7 -176.8(4) . . . . ?
C5 C6 C7 C8 -0.3(7) . . . . ?
C6 C7 C8 C9 -1.0(6) . . . . ?
C7 C8 C9 O1 179.5(3) . . . . ?
C7 C8 C9 C11 1.2(5) . . . . ?
C10 O1 C9 C8 11.6(4) . . . . ?
Tb1 O1 C9 C8 -168.4(3) . . . . ?
C10 O1 C9 C11 -169.9(3) . . . . ?
Tb1 O1 C9 C11 10.1(3) . . . . ?
Zn1 O2 C11 C9 176.23(19) . . . . ?
Tb1 O2 C11 C9 -16.9(4) . . . . ?
Zn1 O2 C11 C5 -3.9(4) . . . . ?
Tb1 O2 C11 C5 163.0(2) . . . . ?
C8 C9 C11 O2 179.8(3) . . . . ?
O1 C9 C11 O2 1.2(4) . . . . ?
C8 C9 C11 C5 -0.1(4) . . . . ?
O1 C9 C11 C5 -178.7(3) . . . . ?
C6 C5 C11 O2 179.0(3) . . . . ?
C4 C5 C11 O2 -3.0(5) . . . . ?
C6 C5 C11 C9 -1.1(5) . . . . ?
C4 C5 C11 C9 176.9(3) . . . . ?
C3 C2 C12 N2 -82.3(3) . . . . ?
C21 C2 C12 N2 42.0(4) . . . . ?
C1 C2 C12 N2 160.8(3) . . . . ?
C13 N2 C12 C2 -142.2(3) . . . . ?
Zn1 N2 C12 C2 32.0(4) . . . . ?
C12 N2 C13 C14 178.4(3) . . . . ?
Zn1 N2 C13 C14 4.8(5) . . . . ?
N2 C13 C14 C15 -179.9(3) . . . . ?
N2 C13 C14 C20 -2.5(5) . . . . ?
C20 C14 C15 C16 0.4(5) . . . . ?
C13 C14 C15 C16 178.1(3) . . . . ?
C14 C15 C16 C17 0.6(6) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C16 C17 C18 O3 179.9(3) . . . . ?
C16 C17 C18 C20 0.1(5) . . . . ?
C19 O3 C18 C17 12.0(4) . . . . ?
Tb1 O3 C18 C17 -164.4(3) . . . . ?
C19 O3 C18 C20 -168.2(3) . . . . ?
Tb1 O3 C18 C20 15.5(3) . . . . ?
Zn1 O4 C20 C14 -3.6(4) . . . . ?
Tb1 O4 C20 C14 154.7(2) . . . . ?
Zn1 O4 C20 C18 176.54(19) . . . . ?
Tb1 O4 C20 C18 -25.1(4) . . . . ?
C15 C14 C20 O4 179.0(3) . . . . ?
C13 C14 C20 O4 1.6(5) . . . . ?
C15 C14 C20 C18 -1.1(4) . . . . ?
C13 C14 C20 C18 -178.5(3) . . . . ?
C17 C18 C20 O4 -179.3(3) . . . . ?
O3 C18 C20 O4 0.9(4) . . . . ?
C17 C18 C20 C14 0.9(5) . . . . ?
O3 C18 C20 C14 -179.0(3) . . . . ?
C22 N3 C21 C2 -139.9(3) . . . . ?
Zn1 N3 C21 C2 32.0(3) . . . . ?
C12 C2 C21 N3 -80.4(3) . . . . ?
C3 C2 C21 N3 42.1(3) . . . . ?
C1 C2 C21 N3 159.8(2) . . . . ?
C21 N3 C22 C23 179.3(3) . . . . ?
Zn1 N3 C22 C23 8.4(5) . . . . ?
N3 C22 C23 C24 174.9(3) . . . . ?
N3 C22 C23 C29 -3.9(5) . . . . ?
C29 C23 C24 C25 0.6(5) . . . . ?
C22 C23 C24 C25 -178.3(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 C27 -0.5(5) . . . . ?
C25 C26 C27 O5 179.8(3) . . . . ?
C25 C26 C27 C29 1.9(4) . . . . ?
C28 O5 C27 C26 12.5(4) . . . . ?
Tb1 O5 C27 C26 -160.8(2) . . . . ?
C28 O5 C27 C29 -169.4(3) . . . . ?
Tb1 O5 C27 C29 17.3(3) . . . . ?
Zn1 O6 C29 C23 -1.0(4) . . . . ?
Tb1 O6 C29 C23 155.8(2) . . . . ?
Zn1 O6 C29 C27 179.34(18) . . . . ?
Tb1 O6 C29 C27 -23.9(4) . . . . ?
C24 C23 C29 O6 -178.9(3) . . . . ?
C22 C23 C29 O6 -0.2(5) . . . . ?
C24 C23 C29 C27 0.7(4) . . . . ?
C22 C23 C29 C27 179.5(3) . . . . ?
C26 C27 C29 O6 177.7(3) . . . . ?
O5 C27 C29 O6 -0.5(4) . . . . ?
C26 C27 C29 C23 -2.0(4) . . . . ?
O5 C27 C29 C23 179.9(2) . . . . ?
C33 N4 C32 C31 -132.6(3) . . . . ?
Zn2 N4 C32 C31 34.0(3) . . . . ?
C50 C31 C32 N4 -83.2(3) . . . . ?
C41 C31 C32 N4 38.8(3) . . . . ?
C30 C31 C32 N4 158.3(3) . . . . ?
C32 N4 C33 C34 176.5(3) . . . . ?
Zn2 N4 C33 C34 11.7(5) . . . . ?
N4 C33 C34 C35 179.2(3) . . . . ?
N4 C33 C34 C40 -1.2(5) . . . . ?
C40 C34 C35 C36 1.0(5) . . . . ?
C33 C34 C35 C36 -179.4(3) . . . . ?
C34 C35 C36 C37 0.6(6) . . . . ?
C35 C36 C37 C38 -1.1(5) . . . . ?
C39 O7 C38 C37 5.1(4) . . . . ?
Tb1 O7 C38 C37 -169.2(3) . . . . ?
C39 O7 C38 C40 -175.6(3) . . . . ?
Tb1 O7 C38 C40 10.1(3) . . . . ?
C36 C37 C38 O7 179.3(3) . . . . ?
C36 C37 C38 C40 0.1(5) . . . . ?
Zn2 O8 C40 C34 -6.9(4) . . . . ?
Tb1 O8 C40 C34 160.5(2) . . . . ?
Zn2 O8 C40 C38 173.07(19) . . . . ?
Tb1 O8 C40 C38 -19.6(4) . . . . ?
C35 C34 C40 O8 178.0(3) . . . . ?
C33 C34 C40 O8 -1.6(5) . . . . ?
C35 C34 C40 C38 -1.9(4) . . . . ?
C33 C34 C40 C38 178.4(3) . . . . ?
O7 C38 C40 O8 2.2(4) . . . . ?
C37 C38 C40 O8 -178.5(3) . . . . ?
O7 C38 C40 C34 -177.9(3) . . . . ?
C37 C38 C40 C34 1.5(4) . . . . ?
C42 N5 C41 C31 -130.1(3) . . . . ?
Zn2 N5 C41 C31 36.1(3) . . . . ?
C50 C31 C41 N5 41.3(4) . . . . ?
C32 C31 C41 N5 -82.2(3) . . . . ?
C30 C31 C41 N5 158.0(3) . . . . ?
C41 N5 C42 C43 178.0(3) . . . . ?
Zn2 N5 C42 C43 13.7(5) . . . . ?
N5 C42 C43 C44 178.0(3) . . . . ?
N5 C42 C43 C49 -2.3(5) . . . . ?
C49 C43 C44 C45 0.9(5) . . . . ?
C42 C43 C44 C45 -179.4(4) . . . . ?
C43 C44 C45 C46 0.7(6) . . . . ?
C44 C45 C46 C47 -0.4(6) . . . . ?
C45 C46 C47 O9 178.1(3) . . . . ?
C45 C46 C47 C49 -1.5(5) . . . . ?
C48 O9 C47 C46 7.1(4) . . . . ?
C48 O9 C47 C49 -173.2(3) . . . . ?
Zn2 O10 C49 C47 174.02(19) . . . . ?
Tb1 O10 C49 C47 -21.8(4) . . . . ?
Zn2 O10 C49 C43 -6.9(4) . . . . ?
Tb1 O10 C49 C43 157.3(2) . . . . ?
C46 C47 C49 O10 -177.8(3) . . . . ?
O9 C47 C49 O10 2.5(4) . . . . ?
C46 C47 C49 C43 3.1(4) . . . . ?
O9 C47 C49 C43 -176.6(3) . . . . ?
C44 C43 C49 O10 178.2(3) . . . . ?
C42 C43 C49 O10 -1.5(5) . . . . ?
C44 C43 C49 C47 -2.7(5) . . . . ?
C42 C43 C49 C47 177.6(3) . . . . ?
C51 N6 C50 C31 -137.8(3) . . . . ?
Zn2 N6 C50 C31 34.8(3) . . . . ?
C41 C31 C50 N6 -82.1(3) . . . . ?
C32 C31 C50 N6 40.5(4) . . . . ?
C30 C31 C50 N6 160.2(3) . . . . ?
C50 N6 C51 C52 178.1(3) . . . . ?
Zn2 N6 C51 C52 6.3(4) . . . . ?
N6 C51 C52 C53 178.3(3) . . . . ?
N6 C51 C52 C58 -2.7(5) . . . . ?
C58 C52 C53 C54 0.2(4) . . . . ?
C51 C52 C53 C54 179.2(3) . . . . ?
C52 C53 C54 C55 0.4(5) . . . . ?
C53 C54 C55 C56 -0.7(5) . . . . ?
C54 C55 C56 O11 179.0(3) . . . . ?
C54 C55 C56 C58 0.4(5) . . . . ?
C57 O11 C56 C55 13.8(4) . . . . ?
Tb1 O11 C56 C55 -162.5(3) . . . . ?
C57 O11 C56 C58 -167.6(3) . . . . ?
Tb1 O11 C56 C58 16.1(3) . . . . ?
Zn2 O12 C58 C56 176.89(18) . . . . ?
Tb1 O12 C58 C56 -26.4(4) . . . . ?
Zn2 O12 C58 C52 -3.6(4) . . . . ?
Tb1 O12 C58 C52 153.2(2) . . . . ?
C55 C56 C58 O12 179.7(3) . . . . ?
O11 C56 C58 O12 1.0(4) . . . . ?
C55 C56 C58 C52 0.2(4) . . . . ?
O11 C56 C58 C52 -178.5(2) . . . . ?
C53 C52 C58 O12 -180.0(3) . . . . ?
C51 C52 C58 O12 1.1(5) . . . . ?
C53 C52 C58 C56 -0.4(4) . . . . ?
C51 C52 C58 C56 -179.4(3) . . . . ?
