# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_160315a
_database_code_depnum_ccdc_archive 'CCDC 2303369'
loop_
_audit_author_name
_audit_author_address
'Kazuma Takahara'
;Okayama University
Japan
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C66 H84 N7 O19 Tb Zn2'
_chemical_formula_moiety         'C66 H84 N7 O19 Tb Zn2'
_chemical_formula_weight         1569.11
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
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
#------------------------------------------------------------------------------
_cell_length_a                   15.6078(8)
_cell_length_b                   19.1265(10)
_cell_length_c                   24.1307(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 110.387(2)
_cell_angle_gamma                90.0000
_cell_volume                     6752.3(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    41928
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    188
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.800
_exptl_crystal_size_min          0.600
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3224.00
_exptl_absorpt_coefficient_mu    1.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_T_max  0.336

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      188
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            64877
_diffrn_reflns_av_unetI/netI     0.0359
_diffrn_reflns_av_R_equivalents  0.0538
_diffrn_reflns_theta_max         28.234
_diffrn_reflns_theta_min         3.309
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             15445
_reflns_number_gt                13957
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0997
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15445
_refine_ls_number_parameters     868
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0490P)²+11.6356P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         2.58
_refine_diff_density_min         -1.08
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXT Version 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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_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_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) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MnTb_CRF
_database_code_depnum_ccdc_archive 'CCDC 2303377'
loop_
_audit_author_name
_audit_author_address
'Kazuma Takahara'
;Okayama University
Japan
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C62 H64 Cl12 Mn2 N7 O15 Tb'
_chemical_formula_moiety         'C62 H64 Cl12 Mn2 N7 O15 Tb'
_chemical_formula_weight         1841.46
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.3634(7)
_cell_length_b                   18.1775(11)
_cell_length_c                   16.4172(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.6617(19)
_cell_angle_gamma                90.0000
_cell_volume                     3625.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    31514
_cell_measurement_theta_min      3.19
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    191
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848.00
_exptl_absorpt_coefficient_mu    1.815
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_T_max  0.696

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      191
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            35116
_diffrn_reflns_av_unetI/netI     0.0726
_diffrn_reflns_av_R_equivalents  0.0516
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.196
_diffrn_reflns_theta_full        27.480
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             16235
_reflns_number_gt                14851
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0425
_refine_ls_wR_factor_ref         0.1075
_refine_ls_wR_factor_gt          0.1040
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16235
_refine_ls_number_parameters     900
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0528P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.28
_refine_diff_density_min         -0.72
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  7790 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.006(6)

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)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb -0.025793(15) 0.483082(11) 0.763601(11) 0.03180(6) Uani 1 1 d . . .
Mn1 Mn 0.05243(5) 0.43390(4) 0.96071(4) 0.02969(14) Uani 1 1 d . . .
Mn2 Mn -0.10020(5) 0.52791(4) 0.56382(4) 0.03102(14) Uani 1 1 d . . .
Cl1 Cl 0.54254(19) 0.83202(12) 0.9579(2) 0.1169(9) Uani 1 1 d . . .
Cl2 Cl 0.31094(19) 0.84102(16) 0.95361(15) 0.1143(10) Uani 1 1 d . . .
Cl3 Cl 0.40579(13) 0.70721(9) 0.90578(11) 0.0664(4) Uani 1 1 d . . .
Cl4 Cl 0.58257(18) 0.7961(2) 0.59607(15) 0.1313(12) Uani 1 1 d . . .
Cl5 Cl 0.4473(2) 0.72611(15) 0.69914(15) 0.1053(7) Uani 1 1 d . . .
Cl6 Cl 0.34959(17) 0.82081(16) 0.56401(14) 0.1004(7) Uani 1 1 d . . .
Cl7 Cl 0.4863(2) 0.70776(14) 0.29554(15) 0.0989(6) Uani 1 1 d . . .
Cl8 Cl 0.5330(2) 0.7118(2) 0.13304(17) 0.1267(11) Uani 1 1 d . . .
Cl9 Cl 0.32051(15) 0.66154(13) 0.15666(17) 0.0989(7) Uani 1 1 d . . .
Cl10 Cl 0.3747(2) 0.52716(17) 0.34827(18) 0.1202(9) Uani 1 1 d . . .
Cl11 Cl 0.2006(3) 0.5704(4) 0.4351(3) 0.280(4) Uani 1 1 d . . .
Cl12 Cl 0.4165(4) 0.6304(2) 0.4843(2) 0.1678(15) Uani 1 1 d . . .
O1 O -0.1054(3) 0.33806(17) 0.69887(18) 0.0360(7) Uani 1 1 d . . .
O2 O -0.0137(2) 0.37415(16) 0.84961(17) 0.0314(6) Uani 1 1 d . . .
O3 O -0.1833(3) 0.59543(18) 0.78747(18) 0.0373(7) Uani 1 1 d . . .
O4 O -0.0685(2) 0.50887(16) 0.89732(18) 0.0320(6) Uani 1 1 d . . .
O5 O 0.1920(2) 0.52598(19) 0.73253(18) 0.0367(7) Uani 1 1 d . . .
O6 O 0.1348(2) 0.4831(2) 0.87000(15) 0.0323(5) Uani 1 1 d . . .
O7 O -0.2363(3) 0.43068(18) 0.79091(19) 0.0376(7) Uani 1 1 d . . .
O8 O -0.1860(2) 0.4885(2) 0.65756(16) 0.0324(6) Uani 1 1 d . . .
O9 O 0.1412(3) 0.36944(18) 0.74264(18) 0.0367(7) Uani 1 1 d . . .
O10 O 0.0121(2) 0.44715(17) 0.62903(18) 0.0341(7) Uani 1 1 d . . .
O11 O 0.0559(3) 0.62514(18) 0.82607(18) 0.0380(7) Uani 1 1 d . . .
O12 O -0.0261(2) 0.58737(16) 0.67402(18) 0.0325(6) Uani 1 1 d . . .
O13 O 0.4427(6) 1.0100(3) 0.8297(5) 0.122(3) Uani 1 1 d . . .
O14 O 0.5233(7) 0.9368(8) 0.7620(7) 0.202(6) Uani 1 1 d . . .
O15 O 0.3608(5) 0.9191(3) 0.7600(5) 0.118(3) Uani 1 1 d . . .
N1 N 0.0904(3) 0.3233(2) 1.0131(2) 0.0361(8) Uani 1 1 d . . .
N2 N -0.0374(3) 0.4500(2) 1.0637(2) 0.0358(8) Uani 1 1 d . . .
N3 N 0.1996(3) 0.4670(2) 1.0478(2) 0.0376(9) Uani 1 1 d . . .
N4 N -0.2657(3) 0.5446(2) 0.4918(2) 0.0414(9) Uani 1 1 d . . .
N5 N -0.0682(3) 0.4690(2) 0.4530(2) 0.0407(9) Uani 1 1 d . . .
N6 N -0.0533(3) 0.6254(2) 0.4988(2) 0.0383(8) Uani 1 1 d . . .
N7 N 0.4412(6) 0.9576(4) 0.7828(4) 0.084(2) Uani 1 1 d . . .
C1 C 0.1613(5) 0.3659(3) 1.2439(3) 0.0482(12) Uani 1 1 d . . .
H1A H 0.2366 0.3466 1.2533 0.058 Uiso 1 1 calc R . .
H1B H 0.1113 0.3280 1.2576 0.058 Uiso 1 1 calc R . .
H1C H 0.1582 0.4091 1.2792 0.058 Uiso 1 1 calc R . .
C2 C 0.1263(4) 0.3880(3) 1.1522(3) 0.0403(11) Uani 1 1 d . . .
C3 C 0.1490(4) 0.3210(3) 1.0997(3) 0.0423(11) Uani 1 1 d . . .
H3A H 0.2290 0.3181 1.1001 0.051 Uiso 1 1 calc R . .
H3B H 0.1273 0.2756 1.1260 0.051 Uiso 1 1 calc R . .
C4 C 0.0629(4) 0.2610(3) 0.9791(3) 0.0377(10) Uani 1 1 d . . .
H4 H 0.0820 0.2186 1.0125 0.045 Uiso 1 1 calc R . .
C5 C 0.0048(4) 0.2482(2) 0.8938(3) 0.0335(9) Uani 1 1 d . . .
C6 C -0.0165(4) 0.1729(3) 0.8716(3) 0.0419(11) Uani 1 1 d . . .
H6 H 0.0033 0.1359 0.9125 0.050 Uiso 1 1 calc R . .
C7 C -0.0641(4) 0.1528(3) 0.7937(3) 0.0412(10) Uani 1 1 d . . .
H7 H -0.0762 0.1022 0.7804 0.049 Uiso 1 1 calc R . .
C8 C -0.0953(4) 0.2065(3) 0.7331(3) 0.0408(10) Uani 1 1 d . . .
H8 H -0.1279 0.1928 0.6782 0.049 Uiso 1 1 calc R . .
C9 C -0.0781(3) 0.2805(2) 0.7543(3) 0.0313(8) Uani 1 1 d . . .
C10 C -0.1602(4) 0.3186(3) 0.6167(3) 0.0449(11) Uani 1 1 d . . .
H10A H -0.2286 0.2924 0.6197 0.054 Uiso 1 1 calc R . .
H10B H -0.1121 0.2869 0.5909 0.054 Uiso 1 1 calc R . .
H10C H -0.1772 0.3634 0.5835 0.054 Uiso 1 1 calc R . .
C11 C -0.0284(3) 0.3033(2) 0.8347(3) 0.0312(8) Uani 1 1 d . . .
C12 C 0.0030(4) 0.4053(3) 1.1382(3) 0.0436(11) Uani 1 1 d . . .
H12A H -0.0384 0.3584 1.1336 0.052 Uiso 1 1 calc R . .
H12B H -0.0130 0.4317 1.1873 0.052 Uiso 1 1 calc R . .
C13 C -0.1157(3) 0.4952(2) 1.0675(2) 0.0331(9) Uani 1 1 d . . .
H13 H -0.1410 0.4966 1.1188 0.040 Uiso 1 1 calc R . .
C14 C -0.1713(3) 0.5451(2) 1.0026(3) 0.0330(9) Uani 1 1 d . . .
C15 C -0.2531(4) 0.5898(3) 1.0251(3) 0.0408(10) Uani 1 1 d . . .
H15 H -0.2695 0.5863 1.0793 0.049 Uiso 1 1 calc R . .
C16 C -0.3093(4) 0.6385(3) 0.9694(3) 0.0427(11) Uani 1 1 d . . .
H16 H -0.3625 0.6702 0.9859 0.051 Uiso 1 1 calc R . .
C17 C -0.2892(4) 0.6422(2) 0.8878(3) 0.0356(9) Uani 1 1 d . . .
H17 H -0.3302 0.6750 0.8488 0.043 Uiso 1 1 calc R . .
C18 C -0.2096(3) 0.5978(2) 0.8650(3) 0.0307(9) Uani 1 1 d . . .
C19 C -0.2469(4) 0.6403(3) 0.7255(3) 0.0416(11) Uani 1 1 d . . .
H19A H -0.2174 0.6367 0.6741 0.050 Uiso 1 1 calc R . .
H19B H -0.2434 0.6915 0.7443 0.050 Uiso 1 1 calc R . .
H19C H -0.3235 0.6235 0.7152 0.050 Uiso 1 1 calc R . .
C20 C -0.1460(3) 0.5486(2) 0.9227(3) 0.0298(8) Uani 1 1 d . . .
C21 C 0.1966(4) 0.4551(3) 1.1367(3) 0.0446(11) Uani 1 1 d . . .
H21A H 0.1665 0.4997 1.1590 0.053 Uiso 1 1 calc R . .
H21B H 0.2727 0.4480 1.1674 0.053 Uiso 1 1 calc R . .
C22 C 0.2936(3) 0.4841(3) 1.0306(2) 0.0364(8) Uani 1 1 d . . .
H22 H 0.3535 0.4872 1.0759 0.044 Uiso 1 1 calc R . .
C23 C 0.3174(4) 0.4993(2) 0.9492(3) 0.0358(10) Uani 1 1 d . . .
C24 C 0.4293(4) 0.5142(3) 0.9462(3) 0.0426(11) Uani 1 1 d . . .
H24 H 0.4824 0.5134 0.9960 0.051 Uiso 1 1 calc R . .
C25 C 0.4621(4) 0.5299(3) 0.8731(3) 0.0455(11) Uani 1 1 d . . .
H25 H 0.5379 0.5373 0.8721 0.055 Uiso 1 1 calc R . .
C26 C 0.3847(4) 0.5350(3) 0.7998(3) 0.0408(10) Uani 1 1 d . . .
H26 H 0.4076 0.5476 0.7495 0.049 Uiso 1 1 calc R . .
C27 C 0.2753(4) 0.5219(3) 0.8003(3) 0.0355(9) Uani 1 1 d . . .
C28 C 0.2241(4) 0.5495(3) 0.6566(3) 0.0393(10) Uani 1 1 d . . .
H28A H 0.2751 0.5135 0.6401 0.047 Uiso 1 1 calc R . .
H28B H 0.2604 0.5976 0.6651 0.047 Uiso 1 1 calc R . .
H28C H 0.1587 0.5535 0.6128 0.047 Uiso 1 1 calc R . .
C29 C 0.2396(3) 0.5003(2) 0.8749(3) 0.0339(10) Uani 1 1 d . . .
C30 C -0.2093(5) 0.5940(3) 0.2775(3) 0.0547(14) Uani 1 1 d . . .
H30A H -0.1442 0.5972 0.2515 0.066 Uiso 1 1 calc R . .
H30B H -0.2466 0.6417 0.2735 0.066 Uiso 1 1 calc R . .
H30C H -0.2596 0.5565 0.2491 0.066 Uiso 1 1 calc R . .
C31 C -0.1733(4) 0.5725(3) 0.3704(3) 0.0413(11) Uani 1 1 d . . .
C32 C -0.2755(4) 0.5813(3) 0.4105(3) 0.0481(12) Uani 1 1 d . . .
H32A H -0.2891 0.6344 0.4175 0.058 Uiso 1 1 calc R . .
H32B H -0.3401 0.5609 0.3725 0.058 Uiso 1 1 calc R . .
C33 C -0.3535(4) 0.5122(3) 0.5051(3) 0.0472(12) Uani 1 1 d . . .
H33 H -0.4141 0.5115 0.4601 0.057 Uiso 1 1 calc R . .
C34 C -0.3707(3) 0.4767(4) 0.5807(3) 0.0411(10) Uani 1 1 d . . .
C35 C -0.4784(4) 0.4498(3) 0.5817(3) 0.0528(14) Uani 1 1 d . . .
H35 H -0.5330 0.4545 0.5330 0.063 Uiso 1 1 calc R . .
C36 C -0.5058(4) 0.4181(3) 0.6482(3) 0.0531(13) Uani 1 1 d . . .
H36 H -0.5786 0.4003 0.6458 0.064 Uiso 1 1 calc R . .
C37 C -0.4269(4) 0.4107(3) 0.7230(3) 0.0451(11) Uani 1 1 d . . .
H37 H -0.4462 0.3893 0.7711 0.054 Uiso 1 1 calc R . .
C38 C -0.3205(3) 0.4358(2) 0.7231(3) 0.0334(9) Uani 1 1 d . . .
C39 C -0.2606(4) 0.3928(3) 0.8609(3) 0.0422(11) Uani 1 1 d . . .
H39A H -0.2910 0.3442 0.8439 0.051 Uiso 1 1 calc R . .
H39B H -0.3146 0.4210 0.8849 0.051 Uiso 1 1 calc R . .
H39C H -0.1931 0.3870 0.9024 0.051 Uiso 1 1 calc R . .
C40 C -0.2883(3) 0.4682(2) 0.6537(3) 0.0326(10) Uani 1 1 d . . .
C41 C -0.1340(4) 0.4915(4) 0.3721(3) 0.0498(12) Uani 1 1 d . . .
H41A H -0.1991 0.4590 0.3587 0.060 Uiso 1 1 calc R . .
H41B H -0.0891 0.4846 0.3286 0.060 Uiso 1 1 calc R . .
C42 C 0.0138(4) 0.4271(3) 0.4500(3) 0.0411(10) Uani 1 1 d . . .
H42 H 0.0279 0.4172 0.3961 0.049 Uiso 1 1 calc R . .
C43 C 0.0886(4) 0.3925(3) 0.5183(3) 0.0376(10) Uani 1 1 d . . .
C44 C 0.1678(4) 0.3456(3) 0.4965(3) 0.0467(11) Uani 1 1 d . . .
H44 H 0.1722 0.3405 0.4397 0.056 Uiso 1 1 calc R . .
C45 C 0.2396(4) 0.3067(3) 0.5546(3) 0.0475(12) Uani 1 1 d . . .
H45 H 0.2940 0.2761 0.5382 0.057 Uiso 1 1 calc R . .
C46 C 0.2316(4) 0.3128(3) 0.6380(3) 0.0408(10) Uani 1 1 d . . .
H46 H 0.2793 0.2850 0.6786 0.049 Uiso 1 1 calc R . .
C47 C 0.1546(4) 0.3590(3) 0.6616(3) 0.0355(9) Uani 1 1 d . . .
C48 C 0.2175(4) 0.3318(3) 0.8059(3) 0.0406(10) Uani 1 1 d . . .
H48A H 0.2929 0.3465 0.8026 0.049 Uiso 1 1 calc R . .
H48B H 0.2096 0.2785 0.7976 0.049 Uiso 1 1 calc R . .
H48C H 0.2021 0.3448 0.8606 0.049 Uiso 1 1 calc R . .
C49 C 0.0809(4) 0.4022(2) 0.6037(3) 0.0326(9) Uani 1 1 d . . .
C50 C -0.0790(4) 0.6251(3) 0.4075(3) 0.0464(12) Uani 1 1 d . . .
H50A H -0.0120 0.6110 0.3863 0.056 Uiso 1 1 calc R . .
H50B H -0.0992 0.6757 0.3879 0.056 Uiso 1 1 calc R . .
C51 C -0.0076(4) 0.6843(3) 0.5315(3) 0.0391(10) Uani 1 1 d . . .
H51 H 0.0007 0.7226 0.4938 0.047 Uiso 1 1 calc R . .
C52 C 0.0331(4) 0.7002(2) 0.6188(3) 0.0359(9) Uani 1 1 d . . .
C53 C 0.0916(4) 0.7662(3) 0.6351(3) 0.0435(11) Uani 1 1 d . . .
H53 H 0.0982 0.7978 0.5902 0.052 Uiso 1 1 calc R . .
C54 C 0.1399(4) 0.7865(3) 0.7142(3) 0.0465(12) Uani 1 1 d . . .
H54 H 0.1801 0.8312 0.7240 0.056 Uiso 1 1 calc R . .
C55 C 0.1285(4) 0.7397(3) 0.7803(3) 0.0408(10) Uani 1 1 d . . .
H55 H 0.1606 0.7530 0.8355 0.049 Uiso 1 1 calc R . .
C56 C 0.0709(4) 0.6747(2) 0.7653(3) 0.0344(9) Uani 1 1 d . . .
C57 C 0.1031(4) 0.6448(3) 0.9087(3) 0.0408(11) Uani 1 1 d . . .
H57A H 0.0713 0.6914 0.9229 0.049 Uiso 1 1 calc R . .
H57B H 0.1829 0.6504 0.9135 0.049 Uiso 1 1 calc R . .
H57C H 0.0878 0.6062 0.9466 0.049 Uiso 1 1 calc R . .
C58 C 0.0231(3) 0.6519(2) 0.6842(3) 0.0317(9) Uani 1 1 d . . .
C59 C 0.4134(6) 0.8038(4) 0.9061(4) 0.0655(16) Uani 1 1 d . . .
C60 C 0.4641(5) 0.8056(5) 0.6399(4) 0.0732(19) Uani 1 1 d . . .
C61 C 0.4607(5) 0.6625(4) 0.1983(5) 0.0696(17) Uani 1 1 d . . .
C62 C 0.3157(9) 0.5945(8) 0.3958(7) 0.133(4) Uani 1 1 d . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 2.385(2) . ?
Tb1 O6 2.390(2) . ?
Tb1 O4 2.397(3) . ?
Tb1 O12 2.399(3) . ?
Tb1 O2 2.420(3) . ?
Tb1 O10 2.431(3) . ?
Tb1 O7 2.883(3) . ?
Tb1 O11 2.891(3) . ?
Tb1 O3 2.898(3) . ?
Tb1 Mn1 3.3239(6) . ?
Tb1 Mn2 3.3394(6) . ?
Mn1 O4 2.145(3) . ?
Mn1 O6 2.149(3) . ?
Mn1 O2 2.150(3) . ?
Mn1 N3 2.180(4) . ?
Mn1 N1 2.203(4) . ?
Mn1 N2 2.207(4) . ?
Mn2 O8 2.147(3) . ?
Mn2 O10 2.163(3) . ?
Mn2 O12 2.161(3) . ?
Mn2 N4 2.187(4) . ?
Mn2 N6 2.201(4) . ?
Mn2 N5 2.209(4) . ?
Cl1 C59 1.742(8) . ?
Cl2 C59 1.742(7) . ?
Cl3 C59 1.759(7) . ?
Cl4 C60 1.755(8) . ?
Cl5 C60 1.775(8) . ?
Cl6 C60 1.726(6) . ?
Cl7 C61 1.771(8) . ?
Cl8 C61 1.763(8) . ?
Cl9 C61 1.742(7) . ?
Cl10 C62 1.688(14) . ?
Cl11 C62 1.725(12) . ?
Cl12 C62 1.849(14) . ?
O1 C9 1.387(5) . ?
O1 C10 1.437(5) . ?
O2 C11 1.317(5) . ?
O3 C18 1.371(5) . ?
O3 C19 1.422(5) . ?
O4 C20 1.327(5) . ?
O5 C27 1.370(5) . ?
O5 C28 1.442(5) . ?
O6 C29 1.320(5) . ?
O7 C38 1.380(5) . ?
O7 C39 1.420(6) . ?
O8 C40 1.308(5) . ?
O9 C47 1.384(5) . ?
O9 C48 1.441(5) . ?
O10 C49 1.302(5) . ?
O11 C56 1.383(5) . ?
O11 C57 1.419(5) . ?
O12 C58 1.318(5) . ?
O13 N7 1.223(9) . ?
O14 N7 1.192(12) . ?
O15 N7 1.216(8) . ?
N1 C4 1.280(6) . ?
N1 C3 1.472(6) . ?
N2 C13 1.280(6) . ?
N2 C12 1.477(6) . ?
N3 C22 1.284(6) . ?
N3 C21 1.484(6) . ?
N4 C33 1.288(7) . ?
N4 C32 1.477(6) . ?
N5 C42 1.276(6) . ?
N5 C41 1.481(6) . ?
N6 C51 1.280(6) . ?
N6 C50 1.474(6) . ?
C1 C2 1.542(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C12 1.532(7) . ?
C2 C3 1.548(7) . ?
C2 C21 1.544(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.469(6) . ?
C4 H4 0.9500 . ?
C5 C11 1.403(6) . ?
C5 C6 1.428(7) . ?
C6 C7 1.355(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.396(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.396(6) . ?
C8 H8 0.9500 . ?
C9 C11 1.411(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.470(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.399(6) . ?
C14 C20 1.406(6) . ?
C15 C16 1.367(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(6) . ?
C17 H17 0.9500 . ?
C18 C20 1.428(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.447(6) . ?
C22 H22 0.9500 . ?
C23 C29 1.407(6) . ?
C23 C24 1.419(6) . ?
C24 C25 1.366(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.394(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.375(6) . ?
C26 H26 0.9500 . ?
C27 C29 1.432(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.557(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.537(7) . ?
C31 C41 1.549(8) . ?
C31 C50 1.544(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.448(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.422(7) . ?
C34 C40 1.430(6) . ?
C35 C36 1.332(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.427(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(7) . ?
C37 H37 0.9500 . ?
C38 C40 1.405(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.458(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.394(7) . ?
C43 C49 1.433(6) . ?
C44 C45 1.372(7) . ?
C44 H44 0.9500 . ?
C45 C46 1.396(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.378(7) . ?
C46 H46 0.9500 . ?
C47 C49 1.424(6) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.458(6) . ?
C51 H51 0.9500 . ?
C52 C53 1.401(7) . ?
C52 C58 1.410(6) . ?
C53 C54 1.376(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.406(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.378(6) . ?
C55 H55 0.9500 . ?
C56 C58 1.415(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?

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 O6 177.65(17) . . ?
O8 Tb1 O4 111.52(10) . . ?
O6 Tb1 O4 67.95(9) . . ?
O8 Tb1 O12 67.25(11) . . ?
O6 Tb1 O12 110.78(12) . . ?
O4 Tb1 O12 115.55(10) . . ?
O8 Tb1 O2 114.37(11) . . ?
O6 Tb1 O2 67.70(12) . . ?
O4 Tb1 O2 68.03(10) . . ?
O12 Tb1 O2 175.59(11) . . ?
O8 Tb1 O10 67.74(10) . . ?
O6 Tb1 O10 112.98(10) . . ?
O4 Tb1 O10 175.48(11) . . ?
O12 Tb1 O10 68.52(10) . . ?
O2 Tb1 O10 108.00(10) . . ?
O8 Tb1 O7 58.37(9) . . ?
O6 Tb1 O7 122.56(9) . . ?
O4 Tb1 O7 64.17(9) . . ?
O12 Tb1 O7 117.23(10) . . ?
O2 Tb1 O7 66.35(10) . . ?
O10 Tb1 O7 112.57(10) . . ?
O8 Tb1 O11 114.25(12) . . ?
O6 Tb1 O11 63.40(12) . . ?
O4 Tb1 O11 67.79(10) . . ?
O12 Tb1 O11 58.15(9) . . ?
O2 Tb1 O11 122.96(9) . . ?
O10 Tb1 O11 116.68(10) . . ?
O7 Tb1 O11 120.40(10) . . ?
O8 Tb1 O3 65.28(11) . . ?
O6 Tb1 O3 112.92(11) . . ?
O4 Tb1 O3 58.07(9) . . ?
O12 Tb1 O3 66.50(10) . . ?
O2 Tb1 O3 117.90(10) . . ?
O10 Tb1 O3 124.02(9) . . ?
O7 Tb1 O3 64.11(10) . . ?
O11 Tb1 O3 61.43(9) . . ?
O8 Tb1 Mn1 140.76(7) . . ?
O6 Tb1 Mn1 40.15(7) . . ?
O4 Tb1 Mn1 40.07(7) . . ?
O12 Tb1 Mn1 140.95(7) . . ?
O2 Tb1 Mn1 40.24(7) . . ?
O10 Tb1 Mn1 137.92(7) . . ?
O7 Tb1 Mn1 82.42(6) . . ?
O11 Tb1 Mn1 82.83(6) . . ?
O3 Tb1 Mn1 98.03(6) . . ?
O8 Tb1 Mn2 39.85(7) . . ?
O6 Tb1 Mn2 139.34(7) . . ?
O4 Tb1 Mn2 141.67(7) . . ?
O12 Tb1 Mn2 40.19(7) . . ?
O2 Tb1 Mn2 138.47(7) . . ?
O10 Tb1 Mn2 40.30(7) . . ?
O7 Tb1 Mn2 98.10(6) . . ?
O11 Tb1 Mn2 98.34(6) . . ?
O3 Tb1 Mn2 83.74(6) . . ?
Mn1 Tb1 Mn2 178.201(19) . . ?
O4 Mn1 O6 77.09(12) . . ?
O4 Mn1 O2 77.74(11) . . ?
O6 Mn1 O2 77.11(12) . . ?
O4 Mn1 N3 124.41(13) . . ?
O6 Mn1 N3 83.93(13) . . ?
O2 Mn1 N3 146.70(14) . . ?
O4 Mn1 N1 148.05(13) . . ?
O6 Mn1 N1 123.78(15) . . ?
O2 Mn1 N1 83.69(12) . . ?
N3 Mn1 N1 84.50(14) . . ?
O4 Mn1 N2 83.29(13) . . ?
O6 Mn1 N2 147.78(15) . . ?
O2 Mn1 N2 123.38(13) . . ?
N3 Mn1 N2 86.48(14) . . ?
N1 Mn1 N2 85.60(14) . . ?
O4 Mn1 Tb1 46.01(8) . . ?
O6 Mn1 Tb1 45.83(6) . . ?
O2 Mn1 Tb1 46.65(8) . . ?
N3 Mn1 Tb1 128.40(11) . . ?
N1 Mn1 Tb1 128.90(10) . . ?
N2 Mn1 Tb1 127.81(9) . . ?
O8 Mn2 O10 77.03(12) . . ?
O8 Mn2 O12 75.88(12) . . ?
O10 Mn2 O12 77.94(11) . . ?
O8 Mn2 N4 84.08(13) . . ?
O10 Mn2 N4 144.34(14) . . ?
O12 Mn2 N4 126.35(14) . . ?
O8 Mn2 N6 145.66(16) . . ?
O10 Mn2 N6 125.71(14) . . ?
O12 Mn2 N6 83.92(13) . . ?
N4 Mn2 N6 86.02(15) . . ?
O8 Mn2 N5 128.02(15) . . ?
O10 Mn2 N5 83.24(13) . . ?
O12 Mn2 N5 145.02(14) . . ?
N4 Mn2 N5 85.09(15) . . ?
N6 Mn2 N5 83.54(15) . . ?
O8 Mn2 Tb1 45.37(7) . . ?
O10 Mn2 Tb1 46.63(8) . . ?
O12 Mn2 Tb1 45.77(8) . . ?
N4 Mn2 Tb1 128.67(11) . . ?
N6 Mn2 Tb1 128.55(10) . . ?
N5 Mn2 Tb1 129.19(10) . . ?
C9 O1 C10 116.5(3) . . ?
C11 O2 Mn1 132.0(3) . . ?
C11 O2 Tb1 134.4(3) . . ?
Mn1 O2 Tb1 93.12(11) . . ?
C18 O3 C19 116.9(3) . . ?
C18 O3 Tb1 115.4(2) . . ?
C19 O3 Tb1 127.1(3) . . ?
C20 O4 Mn1 132.3(3) . . ?
C20 O4 Tb1 133.4(2) . . ?
Mn1 O4 Tb1 93.92(11) . . ?
C27 O5 C28 115.6(3) . . ?
C29 O6 Mn1 129.9(3) . . ?
C29 O6 Tb1 135.9(3) . . ?
Mn1 O6 Tb1 94.02(10) . . ?
C38 O7 C39 116.4(4) . . ?
C38 O7 Tb1 114.9(3) . . ?
C39 O7 Tb1 128.3(3) . . ?
C40 O8 Mn2 131.3(3) . . ?
C40 O8 Tb1 133.6(3) . . ?
Mn2 O8 Tb1 94.78(10) . . ?
C47 O9 C48 116.7(4) . . ?
C49 O10 Mn2 131.7(3) . . ?
C49 O10 Tb1 134.9(3) . . ?
Mn2 O10 Tb1 93.07(11) . . ?
C56 O11 C57 116.0(4) . . ?
C56 O11 Tb1 114.3(2) . . ?
C57 O11 Tb1 128.2(3) . . ?
C58 O12 Mn2 131.8(3) . . ?
C58 O12 Tb1 132.6(2) . . ?
Mn2 O12 Tb1 94.03(11) . . ?
C4 N1 C3 116.0(4) . . ?
C4 N1 Mn1 128.1(3) . . ?
C3 N1 Mn1 115.7(3) . . ?
C13 N2 C12 117.0(4) . . ?
C13 N2 Mn1 128.0(3) . . ?
C12 N2 Mn1 114.9(3) . . ?
C22 N3 C21 116.2(4) . . ?
C22 N3 Mn1 127.0(3) . . ?
C21 N3 Mn1 115.8(3) . . ?
C33 N4 C32 115.4(4) . . ?
C33 N4 Mn2 125.3(3) . . ?
C32 N4 Mn2 117.6(3) . . ?
C42 N5 C41 116.0(4) . . ?
C42 N5 Mn2 125.8(3) . . ?
C41 N5 Mn2 116.9(3) . . ?
C51 N6 C50 115.1(4) . . ?
C51 N6 Mn2 127.3(3) . . ?
C50 N6 Mn2 117.6(3) . . ?
O14 N7 O15 114.8(9) . . ?
O14 N7 O13 120.9(9) . . ?
O15 N7 O13 124.0(10) . . ?
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 C1 106.9(4) . . ?
C12 C2 C3 110.8(4) . . ?
C1 C2 C3 106.9(4) . . ?
C12 C2 C21 112.9(4) . . ?
C1 C2 C21 107.6(4) . . ?
C3 C2 C21 111.4(4) . . ?
N1 C3 C2 114.1(4) . . ?
N1 C3 H3A 108.7 . . ?
C2 C3 H3A 108.7 . . ?
N1 C3 H3B 108.7 . . ?
C2 C3 H3B 108.7 . . ?
H3A C3 H3B 107.6 . . ?
N1 C4 C5 126.8(4) . . ?
N1 C4 H4 116.6 . . ?
C5 C4 H4 116.6 . . ?
C11 C5 C6 119.4(4) . . ?
C11 C5 C4 125.2(4) . . ?
C6 C5 C4 115.4(4) . . ?
C7 C6 C5 121.8(4) . . ?
C7 C6 H6 119.1 . . ?
C5 C6 H6 119.1 . . ?
C6 C7 C8 119.8(4) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C7 C8 C9 119.2(4) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
O1 C9 C8 123.8(4) . . ?
O1 C9 C11 113.8(4) . . ?
C8 C9 C11 122.4(4) . . ?
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 C5 123.8(4) . . ?
O2 C11 C9 118.9(4) . . ?
C5 C11 C9 117.3(4) . . ?
N2 C12 C2 114.3(4) . . ?
N2 C12 H12A 108.7 . . ?
C2 C12 H12A 108.7 . . ?
N2 C12 H12B 108.7 . . ?
C2 C12 H12B 108.7 . . ?
H12A C12 H12B 107.6 . . ?
N2 C13 C14 128.1(4) . . ?
N2 C13 H13 116.0 . . ?
C14 C13 H13 116.0 . . ?
C15 C14 C20 121.1(4) . . ?
C15 C14 C13 115.5(4) . . ?
C20 C14 C13 123.4(4) . . ?
C16 C15 C14 120.2(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 119.5(4) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
O3 C18 C17 125.1(4) . . ?
O3 C18 C20 113.5(4) . . ?
C17 C18 C20 121.4(4) . . ?
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 C18 118.3(4) . . ?
O4 C20 C14 124.5(4) . . ?
C18 C20 C14 117.2(4) . . ?
N3 C21 C2 113.2(4) . . ?
N3 C21 H21A 108.9 . . ?
C2 C21 H21A 108.9 . . ?
N3 C21 H21B 108.9 . . ?
C2 C21 H21B 108.9 . . ?
H21A C21 H21B 107.8 . . ?
N3 C22 C23 126.6(4) . . ?
N3 C22 H22 116.7 . . ?
C23 C22 H22 116.7 . . ?
C29 C23 C24 118.8(4) . . ?
C29 C23 C22 125.4(4) . . ?
C24 C23 C22 115.8(4) . . ?
C25 C24 C23 121.3(4) . . ?
C25 C24 H24 119.3 . . ?
C23 C24 H24 119.3 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C27 C26 C25 120.2(5) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
O5 C27 C26 125.3(4) . . ?
O5 C27 C29 113.9(4) . . ?
C26 C27 C29 120.7(4) . . ?
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 123.8(4) . . ?
O6 C29 C27 117.8(4) . . ?
C23 C29 C27 118.4(4) . . ?
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 . . ?
C32 C31 C41 111.8(4) . . ?
C32 C31 C30 106.6(4) . . ?
C41 C31 C30 106.7(4) . . ?
C32 C31 C50 112.8(4) . . ?
C41 C31 C50 111.7(4) . . ?
C30 C31 C50 106.8(4) . . ?
N4 C32 C31 113.8(4) . . ?
N4 C32 H32A 108.8 . . ?
C31 C32 H32A 108.8 . . ?
N4 C32 H32B 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
N4 C33 C34 127.6(4) . . ?
N4 C33 H33 116.2 . . ?
C34 C33 H33 116.2 . . ?
C35 C34 C40 118.4(4) . . ?
C35 C34 C33 116.7(4) . . ?
C40 C34 C33 124.8(4) . . ?
C36 C35 C34 122.6(5) . . ?
C36 C35 H35 118.7 . . ?
C34 C35 H35 118.7 . . ?
C35 C36 C37 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C38 C37 C36 117.8(5) . . ?
C38 C37 H37 121.1 . . ?
C36 C37 H37 121.1 . . ?
O7 C38 C37 123.5(4) . . ?
O7 C38 C40 113.4(4) . . ?
C37 C38 C40 123.1(4) . . ?
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 C38 119.7(4) . . ?
O8 C40 C34 122.9(4) . . ?
C38 C40 C34 117.4(4) . . ?
N5 C41 C31 113.4(4) . . ?
N5 C41 H41A 108.9 . . ?
C31 C41 H41A 108.9 . . ?
N5 C41 H41B 108.9 . . ?
C31 C41 H41B 108.9 . . ?
H41A C41 H41B 107.7 . . ?
N5 C42 C43 128.5(4) . . ?
N5 C42 H42 115.7 . . ?
C43 C42 H42 115.7 . . ?
C44 C43 C49 120.2(4) . . ?
C44 C43 C42 116.2(4) . . ?
C49 C43 C42 123.5(4) . . ?
C45 C44 C43 122.1(5) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 C46 119.1(5) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C47 C46 C45 120.2(4) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
O9 C47 C46 124.5(4) . . ?
O9 C47 C49 113.0(4) . . ?
C46 C47 C49 122.6(4) . . ?
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 C43 123.7(4) . . ?
O10 C49 C47 120.6(4) . . ?
C43 C49 C47 115.8(4) . . ?
N6 C50 C31 114.1(4) . . ?
N6 C50 H50A 108.7 . . ?
C31 C50 H50A 108.7 . . ?
N6 C50 H50B 108.7 . . ?
C31 C50 H50B 108.7 . . ?
H50A C50 H50B 107.6 . . ?
N6 C51 C52 128.5(4) . . ?
N6 C51 H51 115.7 . . ?
C52 C51 H51 115.7 . . ?
C53 C52 C58 120.1(4) . . ?
C53 C52 C51 115.5(4) . . ?
C58 C52 C51 124.2(4) . . ?
C54 C53 C52 121.9(4) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C53 C54 C55 118.5(4) . . ?
C53 C54 H54 120.7 . . ?
C55 C54 H54 120.7 . . ?
C56 C55 C54 120.2(4) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 O11 124.3(4) . . ?
C55 C56 C58 122.1(4) . . ?
O11 C56 C58 113.5(4) . . ?
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 118.9(4) . . ?
O12 C58 C52 124.1(4) . . ?
C56 C58 C52 117.0(4) . . ?
Cl2 C59 Cl1 110.1(4) . . ?
Cl2 C59 Cl3 110.2(4) . . ?
Cl1 C59 Cl3 109.8(4) . . ?
Cl6 C60 Cl4 110.8(4) . . ?
Cl6 C60 Cl5 111.3(4) . . ?
Cl4 C60 Cl5 109.6(5) . . ?
Cl9 C61 Cl8 110.2(4) . . ?
Cl9 C61 Cl7 110.9(4) . . ?
Cl8 C61 Cl7 106.6(4) . . ?
Cl10 C62 Cl11 116.5(9) . . ?
Cl10 C62 Cl12 109.5(6) . . ?
Cl11 C62 Cl12 106.2(7) . . ?

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
O8 Tb1 Mn1 O4 -56.29(19) . . . . ?
O6 Tb1 Mn1 O4 120.32(19) . . . . ?
O12 Tb1 Mn1 O4 66.30(16) . . . . ?
O2 Tb1 Mn1 O4 -120.36(16) . . . . ?
O10 Tb1 Mn1 O4 -173.84(16) . . . . ?
O7 Tb1 Mn1 O4 -58.35(13) . . . . ?
O11 Tb1 Mn1 O4 63.74(13) . . . . ?
O3 Tb1 Mn1 O4 4.04(13) . . . . ?
Mn2 Tb1 Mn1 O4 -165.2(6) . . . . ?
O8 Tb1 Mn1 O6 -176.6(3) . . . . ?
O4 Tb1 Mn1 O6 -120.32(19) . . . . ?
O12 Tb1 Mn1 O6 -54.01(19) . . . . ?
O2 Tb1 Mn1 O6 119.32(19) . . . . ?
O10 Tb1 Mn1 O6 65.84(19) . . . . ?
O7 Tb1 Mn1 O6 -178.66(17) . . . . ?
O11 Tb1 Mn1 O6 -56.57(17) . . . . ?
O3 Tb1 Mn1 O6 -116.28(17) . . . . ?
Mn2 Tb1 Mn1 O6 74.5(6) . . . . ?
O8 Tb1 Mn1 O2 64.07(19) . . . . ?
O6 Tb1 Mn1 O2 -119.32(19) . . . . ?
O4 Tb1 Mn1 O2 120.36(16) . . . . ?
O12 Tb1 Mn1 O2 -173.34(18) . . . . ?
O10 Tb1 Mn1 O2 -53.48(16) . . . . ?
O7 Tb1 Mn1 O2 62.01(13) . . . . ?
O11 Tb1 Mn1 O2 -175.90(14) . . . . ?
O3 Tb1 Mn1 O2 124.40(13) . . . . ?
Mn2 Tb1 Mn1 O2 -44.9(6) . . . . ?
O8 Tb1 Mn1 N3 -160.0(2) . . . . ?
O6 Tb1 Mn1 N3 16.6(2) . . . . ?
O4 Tb1 Mn1 N3 -103.72(17) . . . . ?
O12 Tb1 Mn1 N3 -37.42(18) . . . . ?
O2 Tb1 Mn1 N3 135.92(18) . . . . ?
O10 Tb1 Mn1 N3 82.44(17) . . . . ?
O7 Tb1 Mn1 N3 -162.07(15) . . . . ?
O11 Tb1 Mn1 N3 -39.98(15) . . . . ?
O3 Tb1 Mn1 N3 -99.68(15) . . . . ?
Mn2 Tb1 Mn1 N3 91.1(6) . . . . ?
O8 Tb1 Mn1 N1 81.1(2) . . . . ?
O6 Tb1 Mn1 N1 -102.3(2) . . . . ?
O4 Tb1 Mn1 N1 137.43(18) . . . . ?
O12 Tb1 Mn1 N1 -156.27(18) . . . . ?
O2 Tb1 Mn1 N1 17.07(17) . . . . ?
O10 Tb1 Mn1 N1 -36.41(18) . . . . ?
O7 Tb1 Mn1 N1 79.08(15) . . . . ?
O11 Tb1 Mn1 N1 -158.83(15) . . . . ?
O3 Tb1 Mn1 N1 141.47(15) . . . . ?
Mn2 Tb1 Mn1 N1 -27.8(6) . . . . ?
O8 Tb1 Mn1 N2 -38.9(2) . . . . ?
O6 Tb1 Mn1 N2 137.7(2) . . . . ?
O4 Tb1 Mn1 N2 17.34(17) . . . . ?
O12 Tb1 Mn1 N2 83.65(18) . . . . ?
O2 Tb1 Mn1 N2 -103.02(18) . . . . ?
O10 Tb1 Mn1 N2 -156.50(17) . . . . ?
O7 Tb1 Mn1 N2 -41.00(15) . . . . ?
O11 Tb1 Mn1 N2 81.09(15) . . . . ?
O3 Tb1 Mn1 N2 21.38(15) . . . . ?
Mn2 Tb1 Mn1 N2 -147.9(6) . . . . ?
O6 Tb1 Mn2 O8 -176.6(3) . . . . ?
O4 Tb1 Mn2 O8 -53.67(19) . . . . ?
O12 Tb1 Mn2 O8 -118.86(19) . . . . ?
O2 Tb1 Mn2 O8 67.57(19) . . . . ?
O10 Tb1 Mn2 O8 119.91(19) . . . . ?
O7 Tb1 Mn2 O8 4.34(17) . . . . ?
O11 Tb1 Mn2 O8 -118.17(17) . . . . ?
O3 Tb1 Mn2 O8 -58.32(17) . . . . ?
Mn1 Tb1 Mn2 O8 111.0(6) . . . . ?
O8 Tb1 Mn2 O10 -119.91(19) . . . . ?
O6 Tb1 Mn2 O10 63.50(19) . . . . ?
O4 Tb1 Mn2 O10 -173.58(17) . . . . ?
O12 Tb1 Mn2 O10 121.23(16) . . . . ?
O2 Tb1 Mn2 O10 -52.34(16) . . . . ?
O7 Tb1 Mn2 O10 -115.57(13) . . . . ?
O11 Tb1 Mn2 O10 121.92(13) . . . . ?
O3 Tb1 Mn2 O10 -178.23(13) . . . . ?
Mn1 Tb1 Mn2 O10 -8.9(6) . . . . ?
O8 Tb1 Mn2 O12 118.86(19) . . . . ?
O6 Tb1 Mn2 O12 -57.72(19) . . . . ?
O4 Tb1 Mn2 O12 65.19(16) . . . . ?
O2 Tb1 Mn2 O12 -173.57(17) . . . . ?
O10 Tb1 Mn2 O12 -121.23(16) . . . . ?
O7 Tb1 Mn2 O12 123.20(14) . . . . ?
O11 Tb1 Mn2 O12 0.69(14) . . . . ?
O3 Tb1 Mn2 O12 60.54(14) . . . . ?
Mn1 Tb1 Mn2 O12 -130.2(6) . . . . ?
O8 Tb1 Mn2 N4 12.6(2) . . . . ?
O6 Tb1 Mn2 N4 -164.0(2) . . . . ?
O4 Tb1 Mn2 N4 -41.08(19) . . . . ?
O12 Tb1 Mn2 N4 -106.28(19) . . . . ?
O2 Tb1 Mn2 N4 80.15(18) . . . . ?
O10 Tb1 Mn2 N4 132.50(18) . . . . ?
O7 Tb1 Mn2 N4 16.93(16) . . . . ?
O11 Tb1 Mn2 N4 -105.58(16) . . . . ?
O3 Tb1 Mn2 N4 -45.74(16) . . . . ?
Mn1 Tb1 Mn2 N4 123.6(6) . . . . ?
O8 Tb1 Mn2 N6 134.2(2) . . . . ?
O6 Tb1 Mn2 N6 -42.4(2) . . . . ?
O4 Tb1 Mn2 N6 80.52(18) . . . . ?
O12 Tb1 Mn2 N6 15.33(18) . . . . ?
O2 Tb1 Mn2 N6 -158.24(18) . . . . ?
O10 Tb1 Mn2 N6 -105.90(18) . . . . ?
O7 Tb1 Mn2 N6 138.53(16) . . . . ?
O11 Tb1 Mn2 N6 16.02(16) . . . . ?
O3 Tb1 Mn2 N6 75.87(16) . . . . ?
Mn1 Tb1 Mn2 N6 -114.8(6) . . . . ?
O8 Tb1 Mn2 N5 -108.2(2) . . . . ?
O6 Tb1 Mn2 N5 75.3(2) . . . . ?
O4 Tb1 Mn2 N5 -161.83(18) . . . . ?
O12 Tb1 Mn2 N5 132.98(18) . . . . ?
O2 Tb1 Mn2 N5 -40.59(18) . . . . ?
O10 Tb1 Mn2 N5 11.75(17) . . . . ?
O7 Tb1 Mn2 N5 -103.82(16) . . . . ?
O11 Tb1 Mn2 N5 133.67(15) . . . . ?
O3 Tb1 Mn2 N5 -166.48(16) . . . . ?
Mn1 Tb1 Mn2 N5 2.8(6) . . . . ?
O4 Mn1 O2 C11 -147.7(4) . . . . ?
O6 Mn1 O2 C11 133.0(4) . . . . ?
N3 Mn1 O2 C11 76.0(5) . . . . ?
N1 Mn1 O2 C11 6.1(4) . . . . ?
N2 Mn1 O2 C11 -74.3(4) . . . . ?
Tb1 Mn1 O2 C11 172.9(4) . . . . ?
O4 Mn1 O2 Tb1 39.44(11) . . . . ?
O6 Mn1 O2 Tb1 -39.90(12) . . . . ?
N3 Mn1 O2 Tb1 -96.8(2) . . . . ?
N1 Mn1 O2 Tb1 -166.71(14) . . . . ?
N2 Mn1 O2 Tb1 112.80(14) . . . . ?
O8 Tb1 O2 C11 46.1(4) . . . . ?
O6 Tb1 O2 C11 -135.2(4) . . . . ?
O4 Tb1 O2 C11 150.6(4) . . . . ?
O12 Tb1 O2 C11 -64.5(14) . . . . ?
O10 Tb1 O2 C11 -27.1(4) . . . . ?
O7 Tb1 O2 C11 80.3(4) . . . . ?
O11 Tb1 O2 C11 -167.7(3) . . . . ?
O3 Tb1 O2 C11 119.8(4) . . . . ?
Mn1 Tb1 O2 C11 -172.6(4) . . . . ?
Mn2 Tb1 O2 C11 5.5(4) . . . . ?
O8 Tb1 O2 Mn1 -141.35(11) . . . . ?
O6 Tb1 O2 Mn1 37.42(10) . . . . ?
O4 Tb1 O2 Mn1 -36.79(10) . . . . ?
O12 Tb1 O2 Mn1 108.1(13) . . . . ?
O10 Tb1 O2 Mn1 145.51(10) . . . . ?
O7 Tb1 O2 Mn1 -107.14(12) . . . . ?
O11 Tb1 O2 Mn1 4.85(16) . . . . ?
O3 Tb1 O2 Mn1 -67.59(13) . . . . ?
Mn2 Tb1 O2 Mn1 178.09(3) . . . . ?
O8 Tb1 O3 C18 131.9(3) . . . . ?
O6 Tb1 O3 C18 -49.7(3) . . . . ?
O4 Tb1 O3 C18 -7.8(3) . . . . ?
O12 Tb1 O3 C18 -153.4(3) . . . . ?
O2 Tb1 O3 C18 26.2(3) . . . . ?
O10 Tb1 O3 C18 167.4(3) . . . . ?
O7 Tb1 O3 C18 66.6(3) . . . . ?
O11 Tb1 O3 C18 -88.1(3) . . . . ?
Mn1 Tb1 O3 C18 -10.9(3) . . . . ?
Mn2 Tb1 O3 C18 168.8(3) . . . . ?
O8 Tb1 O3 C19 -38.4(3) . . . . ?
O6 Tb1 O3 C19 140.0(3) . . . . ?
O4 Tb1 O3 C19 -178.1(4) . . . . ?
O12 Tb1 O3 C19 36.3(3) . . . . ?
O2 Tb1 O3 C19 -144.0(3) . . . . ?
O10 Tb1 O3 C19 -2.8(4) . . . . ?
O7 Tb1 O3 C19 -103.6(4) . . . . ?
O11 Tb1 O3 C19 101.6(4) . . . . ?
Mn1 Tb1 O3 C19 178.9(3) . . . . ?
Mn2 Tb1 O3 C19 -1.5(3) . . . . ?
O6 Mn1 O4 C20 -146.8(4) . . . . ?
O2 Mn1 O4 C20 133.8(4) . . . . ?
N3 Mn1 O4 C20 -73.6(4) . . . . ?
N1 Mn1 O4 C20 77.9(4) . . . . ?
N2 Mn1 O4 C20 7.5(3) . . . . ?
Tb1 Mn1 O4 C20 173.7(4) . . . . ?
O6 Mn1 O4 Tb1 39.44(12) . . . . ?
O2 Mn1 O4 Tb1 -39.94(11) . . . . ?
N3 Mn1 O4 Tb1 112.66(15) . . . . ?
N1 Mn1 O4 Tb1 -95.8(2) . . . . ?
N2 Mn1 O4 Tb1 -166.28(13) . . . . ?
O8 Tb1 O4 C20 -28.1(4) . . . . ?
O6 Tb1 O4 C20 149.5(4) . . . . ?
O12 Tb1 O4 C20 46.1(4) . . . . ?
O2 Tb1 O4 C20 -136.7(4) . . . . ?
O10 Tb1 O4 C20 -107.7(13) . . . . ?
O7 Tb1 O4 C20 -63.3(3) . . . . ?
O11 Tb1 O4 C20 80.3(3) . . . . ?
O3 Tb1 O4 C20 11.1(3) . . . . ?
Mn1 Tb1 O4 C20 -173.6(4) . . . . ?
Mn2 Tb1 O4 C20 5.6(4) . . . . ?
O8 Tb1 O4 Mn1 145.56(12) . . . . ?
O6 Tb1 O4 Mn1 -36.91(13) . . . . ?
O12 Tb1 O4 Mn1 -140.25(10) . . . . ?
O2 Tb1 O4 Mn1 36.94(10) . . . . ?
O10 Tb1 O4 Mn1 65.9(13) . . . . ?
O7 Tb1 O4 Mn1 110.36(12) . . . . ?
O11 Tb1 O4 Mn1 -106.03(12) . . . . ?
O3 Tb1 O4 Mn1 -175.29(15) . . . . ?
Mn2 Tb1 O4 Mn1 179.26(3) . . . . ?
O4 Mn1 O6 C29 144.7(4) . . . . ?
O2 Mn1 O6 C29 -135.2(4) . . . . ?
N3 Mn1 O6 C29 17.3(4) . . . . ?
N1 Mn1 O6 C29 -61.9(4) . . . . ?
N2 Mn1 O6 C29 90.8(5) . . . . ?
Tb1 Mn1 O6 C29 -175.7(5) . . . . ?
O4 Mn1 O6 Tb1 -39.59(12) . . . . ?
O2 Mn1 O6 Tb1 40.57(12) . . . . ?
N3 Mn1 O6 Tb1 -166.99(16) . . . . ?
N1 Mn1 O6 Tb1 113.79(14) . . . . ?
N2 Mn1 O6 Tb1 -93.5(2) . . . . ?
O8 Tb1 O6 C29 -71(2) . . . . ?
O4 Tb1 O6 C29 -147.9(5) . . . . ?
O12 Tb1 O6 C29 -37.8(5) . . . . ?
O2 Tb1 O6 C29 137.8(5) . . . . ?
O10 Tb1 O6 C29 36.9(5) . . . . ?
O7 Tb1 O6 C29 176.9(4) . . . . ?
O11 Tb1 O6 C29 -72.5(5) . . . . ?
O3 Tb1 O6 C29 -110.1(4) . . . . ?
Mn1 Tb1 O6 C29 175.3(5) . . . . ?
Mn2 Tb1 O6 C29 -2.0(5) . . . . ?
O8 Tb1 O6 Mn1 114(2) . . . . ?
O4 Tb1 O6 Mn1 36.84(11) . . . . ?
O12 Tb1 O6 Mn1 146.95(12) . . . . ?
O2 Tb1 O6 Mn1 -37.50(12) . . . . ?
O10 Tb1 O6 Mn1 -138.38(11) . . . . ?
O7 Tb1 O6 Mn1 1.6(2) . . . . ?
O11 Tb1 O6 Mn1 112.16(15) . . . . ?
O3 Tb1 O6 Mn1 74.57(16) . . . . ?
Mn2 Tb1 O6 Mn1 -177.34(3) . . . . ?
O8 Tb1 O7 C38 1.5(3) . . . . ?
O6 Tb1 O7 C38 178.9(3) . . . . ?
O4 Tb1 O7 C38 142.4(3) . . . . ?
O12 Tb1 O7 C38 35.6(3) . . . . ?
O2 Tb1 O7 C38 -141.5(3) . . . . ?
O10 Tb1 O7 C38 -41.0(3) . . . . ?
O11 Tb1 O7 C38 102.9(3) . . . . ?
O3 Tb1 O7 C38 77.2(3) . . . . ?
Mn1 Tb1 O7 C38 179.9(3) . . . . ?
Mn2 Tb1 O7 C38 -1.8(3) . . . . ?
O8 Tb1 O7 C39 173.2(4) . . . . ?
O6 Tb1 O7 C39 -9.4(4) . . . . ?
O4 Tb1 O7 C39 -45.8(4) . . . . ?
O12 Tb1 O7 C39 -152.7(4) . . . . ?
O2 Tb1 O7 C39 30.2(4) . . . . ?
O10 Tb1 O7 C39 130.7(4) . . . . ?
O11 Tb1 O7 C39 -85.4(4) . . . . ?
O3 Tb1 O7 C39 -111.1(4) . . . . ?
Mn1 Tb1 O7 C39 -8.3(4) . . . . ?
Mn2 Tb1 O7 C39 169.9(4) . . . . ?
O10 Mn2 O8 C40 -133.9(4) . . . . ?
O12 Mn2 O8 C40 145.4(4) . . . . ?
N4 Mn2 O8 C40 15.6(4) . . . . ?
N6 Mn2 O8 C40 89.6(5) . . . . ?
N5 Mn2 O8 C40 -63.4(5) . . . . ?
Tb1 Mn2 O8 C40 -174.2(5) . . . . ?
O10 Mn2 O8 Tb1 40.29(12) . . . . ?
O12 Mn2 O8 Tb1 -40.32(12) . . . . ?
N4 Mn2 O8 Tb1 -170.15(16) . . . . ?
N6 Mn2 O8 Tb1 -96.1(2) . . . . ?
N5 Mn2 O8 Tb1 110.82(16) . . . . ?
O6 Tb1 O8 C40 -115(2) . . . . ?
O4 Tb1 O8 C40 -38.5(4) . . . . ?
O12 Tb1 O8 C40 -148.2(4) . . . . ?
O2 Tb1 O8 C40 36.3(4) . . . . ?
O10 Tb1 O8 C40 136.7(4) . . . . ?
O7 Tb1 O8 C40 -0.9(4) . . . . ?
O11 Tb1 O8 C40 -112.9(4) . . . . ?
O3 Tb1 O8 C40 -74.6(4) . . . . ?
Mn1 Tb1 O8 C40 -3.3(5) . . . . ?
Mn2 Tb1 O8 C40 174.0(5) . . . . ?
O6 Tb1 O8 Mn2 71(2) . . . . ?
O4 Tb1 O8 Mn2 147.52(11) . . . . ?
O12 Tb1 O8 Mn2 37.80(12) . . . . ?
O2 Tb1 O8 Mn2 -137.72(12) . . . . ?
O10 Tb1 O8 Mn2 -37.29(12) . . . . ?
O7 Tb1 O8 Mn2 -174.95(19) . . . . ?
O11 Tb1 O8 Mn2 73.07(15) . . . . ?
O3 Tb1 O8 Mn2 111.36(16) . . . . ?
Mn1 Tb1 O8 Mn2 -177.34(3) . . . . ?
O8 Mn2 O10 C49 146.6(4) . . . . ?
O12 Mn2 O10 C49 -135.4(4) . . . . ?
N4 Mn2 O10 C49 86.7(4) . . . . ?
N6 Mn2 O10 C49 -62.0(4) . . . . ?
N5 Mn2 O10 C49 15.0(4) . . . . ?
Tb1 Mn2 O10 C49 -174.2(4) . . . . ?
O8 Mn2 O10 Tb1 -39.27(12) . . . . ?
O12 Mn2 O10 Tb1 38.80(11) . . . . ?
N4 Mn2 O10 Tb1 -99.1(2) . . . . ?
N6 Mn2 O10 Tb1 112.13(15) . . . . ?
N5 Mn2 O10 Tb1 -170.86(14) . . . . ?
O8 Tb1 O10 C49 -149.3(4) . . . . ?
O6 Tb1 O10 C49 33.2(4) . . . . ?
O4 Tb1 O10 C49 -67.8(14) . . . . ?
O12 Tb1 O10 C49 137.5(4) . . . . ?
O2 Tb1 O10 C49 -39.6(4) . . . . ?
O7 Tb1 O10 C49 -110.9(4) . . . . ?
O11 Tb1 O10 C49 103.8(4) . . . . ?
O3 Tb1 O10 C49 176.0(3) . . . . ?
Mn1 Tb1 O10 C49 -6.6(4) . . . . ?
Mn2 Tb1 O10 C49 173.9(4) . . . . ?
O8 Tb1 O10 Mn2 36.88(12) . . . . ?
O6 Tb1 O10 Mn2 -140.69(13) . . . . ?
O4 Tb1 O10 Mn2 118.3(13) . . . . ?
O12 Tb1 O10 Mn2 -36.38(10) . . . . ?
O2 Tb1 O10 Mn2 146.50(10) . . . . ?
O7 Tb1 O10 Mn2 75.27(12) . . . . ?
O11 Tb1 O10 Mn2 -70.03(12) . . . . ?
O3 Tb1 O10 Mn2 2.12(16) . . . . ?
Mn1 Tb1 O10 Mn2 179.58(3) . . . . ?
O8 Tb1 O11 C56 -51.5(3) . . . . ?
O6 Tb1 O11 C56 128.4(3) . . . . ?
O4 Tb1 O11 C56 -156.0(3) . . . . ?
O12 Tb1 O11 C56 -12.6(3) . . . . ?
O2 Tb1 O11 C56 162.3(3) . . . . ?
O10 Tb1 O11 C56 24.7(3) . . . . ?
O7 Tb1 O11 C56 -117.7(3) . . . . ?
O3 Tb1 O11 C56 -91.3(3) . . . . ?
Mn1 Tb1 O11 C56 165.5(3) . . . . ?
Mn2 Tb1 O11 C56 -13.2(3) . . . . ?
O8 Tb1 O11 C57 143.0(3) . . . . ?
O6 Tb1 O11 C57 -37.0(3) . . . . ?
O4 Tb1 O11 C57 38.5(4) . . . . ?
O12 Tb1 O11 C57 -178.1(4) . . . . ?
O2 Tb1 O11 C57 -3.2(4) . . . . ?
O10 Tb1 O11 C57 -140.8(3) . . . . ?
O7 Tb1 O11 C57 76.8(4) . . . . ?
O3 Tb1 O11 C57 103.2(4) . . . . ?
Mn1 Tb1 O11 C57 0.0(4) . . . . ?
Mn2 Tb1 O11 C57 -178.7(3) . . . . ?
O8 Mn2 O12 C58 -153.3(4) . . . . ?
O10 Mn2 O12 C58 127.3(4) . . . . ?
N4 Mn2 O12 C58 -81.8(4) . . . . ?
N6 Mn2 O12 C58 -1.3(3) . . . . ?
N5 Mn2 O12 C58 68.3(4) . . . . ?
Tb1 Mn2 O12 C58 166.7(4) . . . . ?
O8 Mn2 O12 Tb1 39.99(12) . . . . ?
O10 Mn2 O12 Tb1 -39.47(11) . . . . ?
N4 Mn2 O12 Tb1 111.50(16) . . . . ?
N6 Mn2 O12 Tb1 -168.00(14) . . . . ?
N5 Mn2 O12 Tb1 -98.5(2) . . . . ?
O8 Tb1 O12 C58 156.0(4) . . . . ?
O6 Tb1 O12 C58 -22.7(4) . . . . ?
O4 Tb1 O12 C58 52.1(4) . . . . ?
O2 Tb1 O12 C58 -91.7(14) . . . . ?
O10 Tb1 O12 C58 -130.1(4) . . . . ?
O7 Tb1 O12 C58 124.8(3) . . . . ?
O11 Tb1 O12 C58 14.3(3) . . . . ?
O3 Tb1 O12 C58 84.2(4) . . . . ?
Mn1 Tb1 O12 C58 11.3(4) . . . . ?
Mn2 Tb1 O12 C58 -166.5(4) . . . . ?
O8 Tb1 O12 Mn2 -37.49(11) . . . . ?
O6 Tb1 O12 Mn2 143.90(11) . . . . ?
O4 Tb1 O12 Mn2 -141.39(10) . . . . ?
O2 Tb1 O12 Mn2 74.9(13) . . . . ?
O10 Tb1 O12 Mn2 36.47(10) . . . . ?
O7 Tb1 O12 Mn2 -68.68(13) . . . . ?
O11 Tb1 O12 Mn2 -179.19(16) . . . . ?
O3 Tb1 O12 Mn2 -109.30(12) . . . . ?
Mn1 Tb1 O12 Mn2 177.82(3) . . . . ?
O4 Mn1 N1 C4 48.1(5) . . . . ?
O6 Mn1 N1 C4 -76.3(4) . . . . ?
O2 Mn1 N1 C4 -6.4(4) . . . . ?
N3 Mn1 N1 C4 -155.2(4) . . . . ?
N2 Mn1 N1 C4 117.9(4) . . . . ?
Tb1 Mn1 N1 C4 -18.8(5) . . . . ?
O4 Mn1 N1 C3 -127.9(3) . . . . ?
O6 Mn1 N1 C3 107.8(3) . . . . ?
O2 Mn1 N1 C3 177.7(3) . . . . ?
N3 Mn1 N1 C3 28.9(3) . . . . ?
N2 Mn1 N1 C3 -58.0(3) . . . . ?
Tb1 Mn1 N1 C3 165.3(3) . . . . ?
O4 Mn1 N2 C13 -6.8(4) . . . . ?
O6 Mn1 N2 C13 45.7(5) . . . . ?
O2 Mn1 N2 C13 -77.3(4) . . . . ?
N3 Mn1 N2 C13 118.5(4) . . . . ?
N1 Mn1 N2 C13 -156.8(4) . . . . ?
Tb1 Mn1 N2 C13 -19.2(4) . . . . ?
O4 Mn1 N2 C12 176.6(3) . . . . ?
O6 Mn1 N2 C12 -130.9(3) . . . . ?
O2 Mn1 N2 C12 106.1(3) . . . . ?
N3 Mn1 N2 C12 -58.1(3) . . . . ?
N1 Mn1 N2 C12 26.7(3) . . . . ?
Tb1 Mn1 N2 C12 164.2(3) . . . . ?
O4 Mn1 N3 C22 -87.9(5) . . . . ?
O6 Mn1 N3 C22 -18.1(4) . . . . ?
O2 Mn1 N3 C22 37.1(6) . . . . ?
N1 Mn1 N3 C22 106.8(4) . . . . ?
N2 Mn1 N3 C22 -167.3(5) . . . . ?
Tb1 Mn1 N3 C22 -30.0(5) . . . . ?
O4 Mn1 N3 C21 104.2(3) . . . . ?
O6 Mn1 N3 C21 174.0(3) . . . . ?
O2 Mn1 N3 C21 -130.8(3) . . . . ?
N1 Mn1 N3 C21 -61.1(3) . . . . ?
N2 Mn1 N3 C21 24.8(3) . . . . ?
Tb1 Mn1 N3 C21 162.1(3) . . . . ?
O8 Mn2 N4 C33 -21.0(4) . . . . ?
O10 Mn2 N4 C33 36.9(6) . . . . ?
O12 Mn2 N4 C33 -88.6(5) . . . . ?
N6 Mn2 N4 C33 -168.1(5) . . . . ?
N5 Mn2 N4 C33 108.1(5) . . . . ?
Tb1 Mn2 N4 C33 -30.0(5) . . . . ?
O8 Mn2 N4 C32 174.5(4) . . . . ?
O10 Mn2 N4 C32 -127.6(4) . . . . ?
O12 Mn2 N4 C32 106.9(4) . . . . ?
N6 Mn2 N4 C32 27.5(4) . . . . ?
N5 Mn2 N4 C32 -56.4(4) . . . . ?
Tb1 Mn2 N4 C32 165.6(3) . . . . ?
O8 Mn2 N5 C42 -87.2(4) . . . . ?
O10 Mn2 N5 C42 -19.5(4) . . . . ?
O12 Mn2 N5 C42 38.1(5) . . . . ?
N4 Mn2 N5 C42 -165.7(4) . . . . ?
N6 Mn2 N5 C42 107.7(4) . . . . ?
Tb1 Mn2 N5 C42 -28.1(5) . . . . ?
O8 Mn2 N5 C41 106.0(4) . . . . ?
O10 Mn2 N5 C41 173.7(4) . . . . ?
O12 Mn2 N5 C41 -128.7(4) . . . . ?
N4 Mn2 N5 C41 27.5(4) . . . . ?
N6 Mn2 N5 C41 -59.0(4) . . . . ?
Tb1 Mn2 N5 C41 165.2(3) . . . . ?
O8 Mn2 N6 C51 50.9(5) . . . . ?
O10 Mn2 N6 C51 -73.3(5) . . . . ?
O12 Mn2 N6 C51 -2.9(4) . . . . ?
N4 Mn2 N6 C51 124.4(4) . . . . ?
N5 Mn2 N6 C51 -150.1(4) . . . . ?
Tb1 Mn2 N6 C51 -13.8(5) . . . . ?
O8 Mn2 N6 C50 -127.3(3) . . . . ?
O10 Mn2 N6 C50 108.5(3) . . . . ?
O12 Mn2 N6 C50 178.9(4) . . . . ?
N4 Mn2 N6 C50 -53.8(4) . . . . ?
N5 Mn2 N6 C50 31.7(4) . . . . ?
Tb1 Mn2 N6 C50 168.0(3) . . . . ?
C4 N1 C3 C2 -148.5(4) . . . . ?
Mn1 N1 C3 C2 28.0(5) . . . . ?
C12 C2 C3 N1 45.9(5) . . . . ?
C1 C2 C3 N1 162.1(4) . . . . ?
C21 C2 C3 N1 -80.6(5) . . . . ?
C3 N1 C4 C5 -179.6(4) . . . . ?
Mn1 N1 C4 C5 4.4(7) . . . . ?
N1 C4 C5 C11 1.3(8) . . . . ?
N1 C4 C5 C6 -179.6(5) . . . . ?
C11 C5 C6 C7 2.7(7) . . . . ?
C4 C5 C6 C7 -176.4(5) . . . . ?
C5 C6 C7 C8 -1.1(8) . . . . ?
C6 C7 C8 C9 -0.8(8) . . . . ?
C10 O1 C9 C8 3.6(6) . . . . ?
C10 O1 C9 C11 -177.7(4) . . . . ?
C7 C8 C9 O1 179.6(4) . . . . ?
C7 C8 C9 C11 1.0(7) . . . . ?
Mn1 O2 C11 C5 -3.5(6) . . . . ?
Tb1 O2 C11 C5 166.5(3) . . . . ?
Mn1 O2 C11 C9 178.0(3) . . . . ?
Tb1 O2 C11 C9 -12.0(6) . . . . ?
C6 C5 C11 O2 179.0(4) . . . . ?
C4 C5 C11 O2 -1.9(7) . . . . ?
C6 C5 C11 C9 -2.4(6) . . . . ?
C4 C5 C11 C9 176.6(4) . . . . ?
O1 C9 C11 O2 0.5(6) . . . . ?
C8 C9 C11 O2 179.2(4) . . . . ?
O1 C9 C11 C5 -178.1(4) . . . . ?
C8 C9 C11 C5 0.6(7) . . . . ?
C13 N2 C12 C2 -146.6(4) . . . . ?
Mn1 N2 C12 C2 30.4(5) . . . . ?
C1 C2 C12 N2 160.9(4) . . . . ?
C3 C2 C12 N2 -82.9(5) . . . . ?
C21 C2 C12 N2 42.8(6) . . . . ?
C12 N2 C13 C14 -179.3(4) . . . . ?
Mn1 N2 C13 C14 4.2(7) . . . . ?
N2 C13 C14 C15 -178.6(4) . . . . ?
N2 C13 C14 C20 1.6(7) . . . . ?
C20 C14 C15 C16 -0.6(7) . . . . ?
C13 C14 C15 C16 179.6(4) . . . . ?
C14 C15 C16 C17 2.7(7) . . . . ?
C15 C16 C17 C18 -2.1(7) . . . . ?
C19 O3 C18 C17 -2.7(6) . . . . ?
Tb1 O3 C18 C17 -174.0(3) . . . . ?
C19 O3 C18 C20 177.0(4) . . . . ?
Tb1 O3 C18 C20 5.7(4) . . . . ?
C16 C17 C18 O3 179.0(4) . . . . ?
C16 C17 C18 C20 -0.7(6) . . . . ?
Mn1 O4 C20 C18 175.8(3) . . . . ?
Tb1 O4 C20 C18 -12.8(6) . . . . ?
Mn1 O4 C20 C14 -5.1(6) . . . . ?
Tb1 O4 C20 C14 166.3(3) . . . . ?
O3 C18 C20 O4 2.1(5) . . . . ?
C17 C18 C20 O4 -178.2(4) . . . . ?
O3 C18 C20 C14 -177.0(4) . . . . ?
C17 C18 C20 C14 2.7(6) . . . . ?
C15 C14 C20 O4 178.9(4) . . . . ?
C13 C14 C20 O4 -1.3(7) . . . . ?
C15 C14 C20 C18 -2.0(6) . . . . ?
C13 C14 C20 C18 177.8(4) . . . . ?
C22 N3 C21 C2 -138.0(5) . . . . ?
Mn1 N3 C21 C2 31.2(5) . . . . ?
C12 C2 C21 N3 -81.6(5) . . . . ?
C1 C2 C21 N3 160.7(4) . . . . ?
C3 C2 C21 N3 43.8(5) . . . . ?
C21 N3 C22 C23 -179.2(5) . . . . ?
Mn1 N3 C22 C23 12.9(8) . . . . ?
N3 C22 C23 C29 2.6(8) . . . . ?
N3 C22 C23 C24 -177.6(5) . . . . ?
C29 C23 C24 C25 0.3(7) . . . . ?
C22 C23 C24 C25 -179.5(5) . . . . ?
C23 C24 C25 C26 3.2(8) . . . . ?
C24 C25 C26 C27 -2.3(8) . . . . ?
C28 O5 C27 C26 -3.1(7) . . . . ?
C28 O5 C27 C29 178.3(4) . . . . ?
C25 C26 C27 O5 179.4(5) . . . . ?
C25 C26 C27 C29 -2.2(7) . . . . ?
Mn1 O6 C29 C23 -10.3(7) . . . . ?
Tb1 O6 C29 C23 175.8(3) . . . . ?
Mn1 O6 C29 C27 170.2(3) . . . . ?
Tb1 O6 C29 C27 -3.7(7) . . . . ?
C24 C23 C29 O6 175.9(4) . . . . ?
C22 C23 C29 O6 -4.2(7) . . . . ?
C24 C23 C29 C27 -4.6(6) . . . . ?
C22 C23 C29 C27 175.2(4) . . . . ?
O5 C27 C29 O6 3.7(6) . . . . ?
C26 C27 C29 O6 -174.9(4) . . . . ?
O5 C27 C29 C23 -175.8(4) . . . . ?
C26 C27 C29 C23 5.6(7) . . . . ?
C33 N4 C32 C31 -140.4(5) . . . . ?
Mn2 N4 C32 C31 25.6(6) . . . . ?
C41 C31 C32 N4 48.0(6) . . . . ?
C30 C31 C32 N4 164.3(4) . . . . ?
C50 C31 C32 N4 -78.9(6) . . . . ?
C32 N4 C33 C34 -175.2(6) . . . . ?
Mn2 N4 C33 C34 20.1(8) . . . . ?
N4 C33 C34 C35 175.2(6) . . . . ?
N4 C33 C34 C40 -3.6(10) . . . . ?
C40 C34 C35 C36 1.1(9) . . . . ?
C33 C34 C35 C36 -177.8(6) . . . . ?
C34 C35 C36 C37 0.9(10) . . . . ?
C35 C36 C37 C38 -1.6(9) . . . . ?
C39 O7 C38 C37 4.5(7) . . . . ?
Tb1 O7 C38 C37 177.3(4) . . . . ?
C39 O7 C38 C40 -174.7(4) . . . . ?
Tb1 O7 C38 C40 -2.0(5) . . . . ?
C36 C37 C38 O7 -178.8(5) . . . . ?
C36 C37 C38 C40 0.3(8) . . . . ?
Mn2 O8 C40 C38 172.3(3) . . . . ?
Tb1 O8 C40 C38 0.2(6) . . . . ?
Mn2 O8 C40 C34 -7.1(7) . . . . ?
Tb1 O8 C40 C34 -179.1(4) . . . . ?
O7 C38 C40 O8 1.4(6) . . . . ?
C37 C38 C40 O8 -177.9(4) . . . . ?
O7 C38 C40 C34 -179.2(4) . . . . ?
C37 C38 C40 C34 1.5(7) . . . . ?
C35 C34 C40 O8 177.2(5) . . . . ?
C33 C34 C40 O8 -4.0(8) . . . . ?
C35 C34 C40 C38 -2.2(7) . . . . ?
C33 C34 C40 C38 176.6(5) . . . . ?
C42 N5 C41 C31 -141.1(5) . . . . ?
Mn2 N5 C41 C31 27.0(6) . . . . ?
C32 C31 C41 N5 -80.2(5) . . . . ?
C30 C31 C41 N5 163.6(4) . . . . ?
C50 C31 C41 N5 47.2(6) . . . . ?
C41 N5 C42 C43 -175.7(5) . . . . ?
Mn2 N5 C42 C43 17.4(7) . . . . ?
N5 C42 C43 C44 176.4(5) . . . . ?
N5 C42 C43 C49 -1.0(8) . . . . ?
C49 C43 C44 C45 0.8(8) . . . . ?
C42 C43 C44 C45 -176.6(5) . . . . ?
C43 C44 C45 C46 1.5(8) . . . . ?
C44 C45 C46 C47 -1.9(8) . . . . ?
C48 O9 C47 C46 3.4(6) . . . . ?
C48 O9 C47 C49 -175.8(4) . . . . ?
C45 C46 C47 O9 -179.2(5) . . . . ?
C45 C46 C47 C49 -0.1(7) . . . . ?
Mn2 O10 C49 C43 -6.3(6) . . . . ?
Tb1 O10 C49 C43 -178.1(3) . . . . ?
Mn2 O10 C49 C47 173.6(3) . . . . ?
Tb1 O10 C49 C47 1.8(6) . . . . ?
C44 C43 C49 O10 177.2(4) . . . . ?
C42 C43 C49 O10 -5.6(7) . . . . ?
C44 C43 C49 C47 -2.7(7) . . . . ?
C42 C43 C49 C47 174.6(4) . . . . ?
O9 C47 C49 O10 1.7(6) . . . . ?
C46 C47 C49 O10 -177.5(4) . . . . ?
O9 C47 C49 C43 -178.4(4) . . . . ?
C46 C47 C49 C43 2.4(6) . . . . ?
C51 N6 C50 C31 -155.5(5) . . . . ?
Mn2 N6 C50 C31 22.9(6) . . . . ?
C32 C31 C50 N6 48.8(6) . . . . ?
C41 C31 C50 N6 -78.1(6) . . . . ?
C30 C31 C50 N6 165.5(5) . . . . ?
C50 N6 C51 C52 -176.3(5) . . . . ?
Mn2 N6 C51 C52 5.5(8) . . . . ?
N6 C51 C52 C53 172.3(5) . . . . ?
N6 C51 C52 C58 -3.4(8) . . . . ?
C58 C52 C53 C54 -0.6(8) . . . . ?
C51 C52 C53 C54 -176.5(5) . . . . ?
C52 C53 C54 C55 -0.8(8) . . . . ?
C53 C54 C55 C56 0.6(8) . . . . ?
C54 C55 C56 O11 179.7(4) . . . . ?
C54 C55 C56 C58 1.0(7) . . . . ?
C57 O11 C56 C55 0.7(6) . . . . ?
Tb1 O11 C56 C55 -166.7(4) . . . . ?
C57 O11 C56 C58 179.4(4) . . . . ?
Tb1 O11 C56 C58 12.0(4) . . . . ?
Mn2 O12 C58 C56 -175.7(3) . . . . ?
Tb1 O12 C58 C56 -13.8(6) . . . . ?
Mn2 O12 C58 C52 3.2(6) . . . . ?
Tb1 O12 C58 C52 165.1(3) . . . . ?
C55 C56 C58 O12 176.6(4) . . . . ?
O11 C56 C58 O12 -2.2(6) . . . . ?
C55 C56 C58 C52 -2.4(6) . . . . ?
O11 C56 C58 C52 178.9(4) . . . . ?
C53 C52 C58 O12 -176.8(4) . . . . ?
C51 C52 C58 O12 -1.2(7) . . . . ?
C53 C52 C58 C56 2.1(6) . . . . ?
C51 C52 C58 C56 177.7(4) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_off
_database_code_depnum_ccdc_archive 'CCDC 2303376'
loop_
_audit_author_name
_audit_author_address
'Kazuma Takahara'
;Okayama University
Japan
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C62 H64 Cl12 Mn2 N7 O15 Tb'
_chemical_formula_moiety         'C62 H64 Cl12 Mn2 N7 O15 Tb'
_chemical_formula_weight         1841.46
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.3427(11)
_cell_length_b                   18.1743(13)
_cell_length_c                   16.3681(14)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.677(3)
_cell_angle_gamma                90.0000
_cell_volume                     3608.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    26170
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.54
_cell_measurement_temperature    192
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.695
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1848.00
_exptl_absorpt_coefficient_mu    1.824
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.597
_exptl_absorpt_correction_T_max  0.833

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      192
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            34966
_diffrn_reflns_av_unetI/netI     0.0737
_diffrn_reflns_av_R_equivalents  0.0507
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         3.200
_diffrn_reflns_theta_full        27.480
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             16275
_reflns_number_gt                14488
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0498
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1128
_refine_ls_wR_factor_gt          0.1072
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16275
_refine_ls_number_parameters     900
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0585P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.81
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  7774 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.009(6)

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)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb -0.026104(17) 0.332220(11) 0.763606(12) 0.03592(6) Uani 1 1 d . . .
Mn1 Mn 0.05230(6) 0.38145(4) 0.96072(4) 0.03384(14) Uani 1 1 d . . .
Mn2 Mn -0.10030(6) 0.28736(4) 0.56382(4) 0.03514(15) Uani 1 1 d . . .
Cl1 Cl 0.3751(3) 0.28841(18) 0.3479(2) 0.1301(10) Uani 1 1 d . . .
Cl2 Cl 0.1998(3) 0.2476(4) 0.4331(4) 0.289(5) Uani 1 1 d . . .
Cl3 Cl 0.4131(5) 0.1851(2) 0.4833(3) 0.1837(18) Uani 1 1 d . . .
Cl4 Cl 0.3499(2) -0.00551(16) 0.56397(16) 0.1064(7) Uani 1 1 d . . .
Cl5 Cl 0.4470(2) 0.08911(15) 0.69907(17) 0.1117(8) Uani 1 1 d . . .
Cl6 Cl 0.5827(2) 0.0195(2) 0.59534(18) 0.1390(12) Uani 1 1 d . . .
Cl7 Cl 0.40609(14) 0.10747(9) 0.90586(13) 0.0732(4) Uani 1 1 d . . .
Cl8 Cl 0.3114(2) -0.02722(16) 0.95258(17) 0.1240(11) Uani 1 1 d . . .
Cl9 Cl 0.5436(2) -0.01683(11) 0.9594(2) 0.1220(10) Uani 1 1 d . . .
Cl10 Cl 0.32061(17) 0.15382(12) 1.15660(19) 0.1039(8) Uani 1 1 d . . .
Cl11 Cl 0.4859(2) 0.10714(14) 1.29589(18) 0.1044(7) Uani 1 1 d . . .
Cl12 Cl 0.5330(3) 0.1034(2) 1.13377(19) 0.1330(11) Uani 1 1 d . . .
O1 O 0.1916(3) 0.28931(19) 0.7328(2) 0.0422(7) Uani 1 1 d . . .
O2 O 0.1342(2) 0.3324(2) 0.87030(17) 0.0362(6) Uani 1 1 d . . .
O3 O -0.1837(3) 0.21991(18) 0.7875(2) 0.0401(7) Uani 1 1 d . . .
O4 O -0.0687(3) 0.30669(15) 0.8976(2) 0.0350(7) Uani 1 1 d . . .
O5 O -0.1056(3) 0.47753(17) 0.6990(2) 0.0399(7) Uani 1 1 d . . .
O6 O -0.0141(3) 0.44069(16) 0.8497(2) 0.0359(7) Uani 1 1 d . . .
O7 O -0.2375(3) 0.38435(18) 0.7906(2) 0.0405(7) Uani 1 1 d . . .
O8 O -0.1862(2) 0.3268(2) 0.65779(18) 0.0363(6) Uani 1 1 d . . .
O9 O 0.0552(3) 0.18986(17) 0.8258(2) 0.0409(7) Uani 1 1 d . . .
O10 O -0.0255(3) 0.22809(16) 0.6740(2) 0.0370(7) Uani 1 1 d . . .
O11 O 0.1408(3) 0.44607(17) 0.7425(2) 0.0409(7) Uani 1 1 d . . .
O12 O 0.0115(3) 0.36813(17) 0.6291(2) 0.0383(7) Uani 1 1 d . . .
O13 O 0.4760(8) 0.3771(8) 0.2398(8) 0.220(7) Uani 1 1 d . . .
O14 O 0.6377(6) 0.3961(4) 0.2410(5) 0.128(3) Uani 1 1 d . . .
O15 O 0.5561(7) 0.3053(4) 0.1711(5) 0.129(3) Uani 1 1 d . . .
N1 N 0.1987(3) 0.3481(2) 1.0481(3) 0.0409(9) Uani 1 1 d . . .
N2 N -0.0382(3) 0.3656(2) 1.0639(2) 0.0394(8) Uani 1 1 d . . .
N3 N 0.0907(3) 0.4919(2) 1.0128(2) 0.0412(9) Uani 1 1 d . . .
N4 N -0.2663(4) 0.2704(2) 0.4917(3) 0.0460(9) Uani 1 1 d . . .
N5 N -0.0533(4) 0.1904(2) 0.4982(3) 0.0448(9) Uani 1 1 d . . .
N6 N -0.0684(4) 0.3467(2) 0.4529(2) 0.0443(10) Uani 1 1 d . . .
N7 N 0.5577(7) 0.3574(4) 0.2182(5) 0.090(2) Uani 1 1 d . . .
C1 C 0.1613(5) 0.4494(3) 1.2443(3) 0.0539(13) Uani 1 1 d . . .
H1A H 0.1546 0.4067 1.2796 0.065 Uiso 1 1 calc R . .
H1B H 0.1135 0.4890 1.2573 0.065 Uiso 1 1 calc R . .
H1C H 0.2380 0.4663 1.2544 0.065 Uiso 1 1 calc R . .
C2 C 0.1262(4) 0.4274(3) 1.1518(3) 0.0432(11) Uani 1 1 d . . .
C3 C 0.1960(5) 0.3604(3) 1.1365(3) 0.0466(11) Uani 1 1 d . . .
H3A H 0.2723 0.3675 1.1671 0.056 Uiso 1 1 calc R . .
H3B H 0.1659 0.3160 1.1593 0.056 Uiso 1 1 calc R . .
C4 C 0.2939(4) 0.3310(3) 1.0308(3) 0.0413(9) Uani 1 1 d . . .
H4 H 0.3541 0.3281 1.0762 0.050 Uiso 1 1 calc R . .
C5 C 0.3174(4) 0.3159(2) 0.9490(3) 0.0403(11) Uani 1 1 d . . .
C6 C 0.4292(4) 0.3004(3) 0.9457(4) 0.0471(12) Uani 1 1 d . . .
H6 H 0.4822 0.3009 0.9958 0.057 Uiso 1 1 calc R . .
C7 C 0.4627(4) 0.2849(3) 0.8733(4) 0.0509(12) Uani 1 1 d . . .
H7 H 0.5386 0.2770 0.8726 0.061 Uiso 1 1 calc R . .
C8 C 0.3852(4) 0.2804(3) 0.8000(4) 0.0463(11) Uani 1 1 d . . .
H8 H 0.4082 0.2682 0.7494 0.056 Uiso 1 1 calc R . .
C9 C 0.2755(4) 0.2935(2) 0.8001(3) 0.0384(10) Uani 1 1 d . . .
C10 C 0.2236(5) 0.2653(3) 0.6556(3) 0.0460(11) Uani 1 1 d . . .
H10A H 0.2624 0.2181 0.6647 0.055 Uiso 1 1 calc R . .
H10B H 0.2722 0.3021 0.6377 0.055 Uiso 1 1 calc R . .
H10C H 0.1575 0.2594 0.6125 0.055 Uiso 1 1 calc R . .
C11 C 0.2391(4) 0.3150(2) 0.8755(3) 0.0360(10) Uani 1 1 d . . .
C12 C 0.0025(5) 0.4101(3) 1.1385(3) 0.0472(11) Uani 1 1 d . . .
H12A H -0.0130 0.3836 1.1879 0.057 Uiso 1 1 calc R . .
H12B H -0.0389 0.4570 1.1342 0.057 Uiso 1 1 calc R . .
C13 C -0.1157(4) 0.3201(2) 1.0673(3) 0.0379(10) Uani 1 1 d . . .
H13 H -0.1413 0.3183 1.1185 0.045 Uiso 1 1 calc R . .
C14 C -0.1704(4) 0.2702(2) 1.0024(3) 0.0382(9) Uani 1 1 d . . .
C15 C -0.2532(4) 0.2253(3) 1.0259(3) 0.0459(11) Uani 1 1 d . . .
H15 H -0.2694 0.2288 1.0803 0.055 Uiso 1 1 calc R . .
C16 C -0.3097(4) 0.1769(3) 0.9697(3) 0.0476(12) Uani 1 1 d . . .
H16 H -0.3636 0.1456 0.9858 0.057 Uiso 1 1 calc R . .
C17 C -0.2887(4) 0.1729(2) 0.8880(3) 0.0402(10) Uani 1 1 d . . .
H17 H -0.3291 0.1398 0.8489 0.048 Uiso 1 1 calc R . .
C18 C -0.2089(4) 0.2176(2) 0.8655(3) 0.0361(9) Uani 1 1 d . . .
C19 C -0.2474(5) 0.1753(3) 0.7263(3) 0.0481(12) Uani 1 1 d . . .
H19A H -0.3247 0.1907 0.7181 0.058 Uiso 1 1 calc R . .
H19B H -0.2413 0.1238 0.7443 0.058 Uiso 1 1 calc R . .
H19C H -0.2205 0.1803 0.6739 0.058 Uiso 1 1 calc R . .
C20 C -0.1466(4) 0.2663(2) 0.9224(3) 0.0335(9) Uani 1 1 d . . .
C21 C 0.1489(5) 0.4949(3) 1.0996(3) 0.0467(11) Uani 1 1 d . . .
H21A H 0.1264 0.5400 1.1258 0.056 Uiso 1 1 calc R . .
H21B H 0.2291 0.4982 1.1003 0.056 Uiso 1 1 calc R . .
C22 C 0.0629(4) 0.5549(3) 0.9789(3) 0.0400(10) Uani 1 1 d . . .
H22 H 0.0816 0.5973 1.0125 0.048 Uiso 1 1 calc R . .
C23 C 0.0057(4) 0.5670(2) 0.8942(3) 0.0368(9) Uani 1 1 d . . .
C24 C -0.0174(4) 0.6425(3) 0.8707(4) 0.0448(11) Uani 1 1 d . . .
H24 H 0.0017 0.6796 0.9117 0.054 Uiso 1 1 calc R . .
C25 C -0.0646(5) 0.6624(3) 0.7939(4) 0.0472(12) Uani 1 1 d . . .
H25 H -0.0773 0.7130 0.7808 0.057 Uiso 1 1 calc R . .
C26 C -0.0951(4) 0.6093(3) 0.7330(4) 0.0444(11) Uani 1 1 d . . .
H26 H -0.1272 0.6235 0.6779 0.053 Uiso 1 1 calc R . .
C27 C -0.0784(4) 0.5345(2) 0.7533(3) 0.0372(9) Uani 1 1 d . . .
C28 C -0.1609(5) 0.4972(3) 0.6170(3) 0.0503(12) Uani 1 1 d . . .
H28A H -0.1097 0.5237 0.5883 0.060 Uiso 1 1 calc R . .
H28B H -0.2241 0.5289 0.6207 0.060 Uiso 1 1 calc R . .
H28C H -0.1867 0.4526 0.5857 0.060 Uiso 1 1 calc R . .
C29 C -0.0287(4) 0.5123(2) 0.8346(3) 0.0351(9) Uani 1 1 d . . .
C30 C -0.2086(6) 0.2218(4) 0.2778(3) 0.0589(14) Uani 1 1 d . . .
H30A H -0.2435 0.1732 0.2737 0.071 Uiso 1 1 calc R . .
H30B H -0.1439 0.2206 0.2510 0.071 Uiso 1 1 calc R . .
H30C H -0.2613 0.2583 0.2499 0.071 Uiso 1 1 calc R . .
C31 C -0.1728(5) 0.2427(3) 0.3697(3) 0.0458(11) Uani 1 1 d . . .
C32 C -0.2760(5) 0.2335(3) 0.4103(3) 0.0505(12) Uani 1 1 d . . .
H32A H -0.3408 0.2537 0.3721 0.061 Uiso 1 1 calc R . .
H32B H -0.2892 0.1804 0.4175 0.061 Uiso 1 1 calc R . .
C33 C -0.3541(4) 0.3028(3) 0.5058(3) 0.0496(12) Uani 1 1 d . . .
H33 H -0.4151 0.3032 0.4609 0.060 Uiso 1 1 calc R . .
C34 C -0.3710(4) 0.3383(4) 0.5808(3) 0.0444(10) Uani 1 1 d . . .
C35 C -0.4802(5) 0.3649(3) 0.5809(4) 0.0559(14) Uani 1 1 d . . .
H35 H -0.5352 0.3597 0.5323 0.067 Uiso 1 1 calc R . .
C36 C -0.5061(5) 0.3972(3) 0.6486(4) 0.0568(14) Uani 1 1 d . . .
H36 H -0.5786 0.4155 0.6466 0.068 Uiso 1 1 calc R . .
C37 C -0.4277(4) 0.4044(3) 0.7227(4) 0.0494(12) Uani 1 1 d . . .
H37 H -0.4471 0.4259 0.7709 0.059 Uiso 1 1 calc R . .
C38 C -0.3210(4) 0.3791(2) 0.7232(3) 0.0380(9) Uani 1 1 d . . .
C39 C -0.2620(5) 0.4223(3) 0.8611(3) 0.0454(11) Uani 1 1 d . . .
H39A H -0.3134 0.3930 0.8867 0.055 Uiso 1 1 calc R . .
H39B H -0.2957 0.4700 0.8435 0.055 Uiso 1 1 calc R . .
H39C H -0.1939 0.4302 0.9015 0.055 Uiso 1 1 calc R . .
C40 C -0.2889(4) 0.3470(2) 0.6539(3) 0.0366(10) Uani 1 1 d . . .
C41 C -0.0792(5) 0.1899(3) 0.4076(3) 0.0511(12) Uani 1 1 d . . .
H41A H -0.1001 0.1393 0.3886 0.061 Uiso 1 1 calc R . .
H41B H -0.0119 0.2032 0.3860 0.061 Uiso 1 1 calc R . .
C42 C -0.0086(4) 0.1310(3) 0.5310(3) 0.0448(11) Uani 1 1 d . . .
H42 H -0.0022 0.0922 0.4933 0.054 Uiso 1 1 calc R . .
C43 C 0.0333(4) 0.1153(2) 0.6180(3) 0.0390(10) Uani 1 1 d . . .
C44 C 0.0931(5) 0.0489(3) 0.6353(4) 0.0503(12) Uani 1 1 d . . .
H44 H 0.1006 0.0173 0.5904 0.060 Uiso 1 1 calc R . .
C45 C 0.1398(5) 0.0289(3) 0.7134(4) 0.0498(12) Uani 1 1 d . . .
H45 H 0.1795 -0.0160 0.7230 0.060 Uiso 1 1 calc R . .
C46 C 0.1292(4) 0.0752(3) 0.7801(4) 0.0455(11) Uani 1 1 d . . .
H46 H 0.1618 0.0618 0.8353 0.055 Uiso 1 1 calc R . .
C47 C 0.0709(4) 0.1406(2) 0.7651(3) 0.0396(10) Uani 1 1 d . . .
C48 C 0.1035(4) 0.1705(3) 0.9093(3) 0.0444(11) Uani 1 1 d . . .
H48A H 0.1836 0.1665 0.9143 0.053 Uiso 1 1 calc R . .
H48B H 0.0735 0.1233 0.9235 0.053 Uiso 1 1 calc R . .
H48C H 0.0864 0.2086 0.9474 0.053 Uiso 1 1 calc R . .
C49 C 0.0237(4) 0.1634(2) 0.6842(3) 0.0361(9) Uani 1 1 d . . .
C50 C -0.1342(5) 0.3239(3) 0.3717(3) 0.0527(12) Uani 1 1 d . . .
H50A H -0.0893 0.3312 0.3281 0.063 Uiso 1 1 calc R . .
H50B H -0.1997 0.3561 0.3583 0.063 Uiso 1 1 calc R . .
C51 C 0.0141(5) 0.3884(3) 0.4500(3) 0.0461(11) Uani 1 1 d . . .
H51 H 0.0291 0.3977 0.3961 0.055 Uiso 1 1 calc R . .
C52 C 0.0882(4) 0.4234(3) 0.5184(3) 0.0409(10) Uani 1 1 d . . .
C53 C 0.1680(5) 0.4699(3) 0.4972(4) 0.0507(12) Uani 1 1 d . . .
H53 H 0.1732 0.4748 0.4402 0.061 Uiso 1 1 calc R . .
C54 C 0.2386(5) 0.5085(3) 0.5547(4) 0.0520(13) Uani 1 1 d . . .
H54 H 0.2928 0.5394 0.5381 0.062 Uiso 1 1 calc R . .
C55 C 0.2312(4) 0.5027(3) 0.6372(4) 0.0456(11) Uani 1 1 d . . .
H55 H 0.2793 0.5307 0.6775 0.055 Uiso 1 1 calc R . .
C56 C 0.1544(4) 0.4564(2) 0.6619(3) 0.0380(10) Uani 1 1 d . . .
C57 C 0.2172(4) 0.4841(3) 0.8059(3) 0.0459(11) Uani 1 1 d . . .
H57A H 0.2069 0.5373 0.7987 0.055 Uiso 1 1 calc R . .
H57B H 0.2929 0.4711 0.8012 0.055 Uiso 1 1 calc R . .
H57C H 0.2038 0.4697 0.8608 0.055 Uiso 1 1 calc R . .
C58 C 0.0809(4) 0.4136(2) 0.6033(3) 0.0371(10) Uani 1 1 d . . .
C59 C 0.3138(9) 0.2208(9) 0.3944(9) 0.139(5) Uani 1 1 d . . .
C60 C 0.4639(6) 0.0100(5) 0.6383(5) 0.084(2) Uani 1 1 d . . .
C61 C 0.4144(7) 0.0100(4) 0.9064(5) 0.0734(18) Uani 1 1 d . . .
C62 C 0.4585(6) 0.1533(4) 1.1973(5) 0.0735(18) Uani 1 1 d . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 2.376(3) . ?
Tb1 O2 2.384(3) . ?
Tb1 O4 2.394(3) . ?
Tb1 O10 2.395(3) . ?
Tb1 O6 2.412(3) . ?
Tb1 O12 2.423(3) . ?
Tb1 O7 2.886(3) . ?
Tb1 O9 2.891(3) . ?
Tb1 O3 2.896(3) . ?
Tb1 Mn1 3.3150(7) . ?
Tb1 Mn2 3.3297(8) . ?
Mn1 O2 2.136(3) . ?
Mn1 O4 2.138(3) . ?
Mn1 O6 2.141(3) . ?
Mn1 N1 2.173(4) . ?
Mn1 N3 2.198(4) . ?
Mn1 N2 2.210(4) . ?
Mn2 O8 2.147(3) . ?
Mn2 O10 2.156(3) . ?
Mn2 O12 2.157(3) . ?
Mn2 N4 2.189(5) . ?
Mn2 N5 2.197(4) . ?
Mn2 N6 2.208(4) . ?
Cl1 C59 1.696(14) . ?
Cl2 C59 1.717(12) . ?
Cl3 C59 1.838(15) . ?
Cl4 C60 1.705(8) . ?
Cl5 C60 1.783(8) . ?
Cl6 C60 1.748(8) . ?
Cl7 C61 1.775(7) . ?
Cl8 C61 1.732(7) . ?
Cl9 C61 1.738(9) . ?
Cl10 C62 1.709(8) . ?
Cl11 C62 1.795(8) . ?
Cl12 C62 1.762(8) . ?
O1 C9 1.368(6) . ?
O1 C10 1.458(6) . ?
O2 C11 1.320(5) . ?
O3 C18 1.369(6) . ?
O3 C19 1.411(6) . ?
O4 C20 1.331(5) . ?
O5 C27 1.365(6) . ?
O5 C28 1.434(6) . ?
O6 C29 1.331(5) . ?
O7 C38 1.366(6) . ?
O7 C39 1.424(6) . ?
O8 C40 1.310(5) . ?
O9 C47 1.377(6) . ?
O9 C48 1.430(6) . ?
O10 C49 1.320(5) . ?
O11 C56 1.372(6) . ?
O11 C57 1.443(6) . ?
O12 C58 1.315(5) . ?
O13 N7 1.184(13) . ?
O14 N7 1.214(9) . ?
O15 N7 1.220(10) . ?
N1 C4 1.297(6) . ?
N1 C3 1.471(6) . ?
N2 C13 1.274(6) . ?
N2 C12 1.474(6) . ?
N3 C22 1.291(6) . ?
N3 C21 1.469(6) . ?
N4 C33 1.291(7) . ?
N4 C32 1.477(6) . ?
N5 C42 1.285(7) . ?
N5 C41 1.458(7) . ?
N6 C51 1.277(7) . ?
N6 C50 1.483(7) . ?
C1 C2 1.547(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C12 1.535(7) . ?
C2 C3 1.537(7) . ?
C2 C21 1.550(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.447(7) . ?
C4 H4 0.9500 . ?
C5 C11 1.397(7) . ?
C5 C6 1.420(7) . ?
C6 C7 1.355(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.375(7) . ?
C8 H8 0.9500 . ?
C9 C11 1.442(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.462(7) . ?
C13 H13 0.9500 . ?
C14 C20 1.397(7) . ?
C14 C15 1.415(6) . ?
C15 C16 1.366(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.410(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(7) . ?
C17 H17 0.9500 . ?
C18 C20 1.406(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.452(7) . ?
C22 H22 0.9500 . ?
C23 C29 1.401(7) . ?
C23 C24 1.438(6) . ?
C24 C25 1.335(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.406(6) . ?
C26 H26 0.9500 . ?
C27 C29 1.418(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.536(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C41 1.541(8) . ?
C31 C50 1.548(8) . ?
C31 C32 1.550(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.435(7) . ?
C33 H33 0.9500 . ?
C34 C40 1.426(7) . ?
C34 C35 1.433(7) . ?
C35 C36 1.344(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.410(8) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(7) . ?
C37 H37 0.9500 . ?
C38 C40 1.397(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.451(7) . ?
C42 H42 0.9500 . ?
C43 C49 1.415(7) . ?
C43 C44 1.416(7) . ?
C44 C45 1.350(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.404(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(7) . ?
C46 H46 0.9500 . ?
C47 C49 1.406(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.453(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.390(7) . ?
C52 C58 1.420(7) . ?
C53 C54 1.354(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.374(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(6) . ?
C55 H55 0.9500 . ?
C56 C58 1.424(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?

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 O2 177.69(17) . . ?
O8 Tb1 O4 111.47(11) . . ?
O2 Tb1 O4 67.81(10) . . ?
O8 Tb1 O10 67.51(12) . . ?
O2 Tb1 O10 110.68(12) . . ?
O4 Tb1 O10 115.71(10) . . ?
O8 Tb1 O6 114.34(12) . . ?
O2 Tb1 O6 67.58(12) . . ?
O4 Tb1 O6 67.87(10) . . ?
O10 Tb1 O6 175.45(12) . . ?
O8 Tb1 O12 67.78(11) . . ?
O2 Tb1 O12 113.13(11) . . ?
O4 Tb1 O12 175.34(11) . . ?
O10 Tb1 O12 68.51(10) . . ?
O6 Tb1 O12 108.03(10) . . ?
O8 Tb1 O7 58.12(10) . . ?
O2 Tb1 O7 122.60(10) . . ?
O4 Tb1 O7 64.22(10) . . ?
O10 Tb1 O7 117.29(10) . . ?
O6 Tb1 O7 66.51(10) . . ?
O12 Tb1 O7 112.43(10) . . ?
O8 Tb1 O9 114.04(12) . . ?
O2 Tb1 O9 63.65(12) . . ?
O4 Tb1 O9 67.95(9) . . ?
O10 Tb1 O9 57.88(10) . . ?
O6 Tb1 O9 123.10(10) . . ?
O12 Tb1 O9 116.67(10) . . ?
O7 Tb1 O9 120.30(10) . . ?
O8 Tb1 O3 65.22(11) . . ?
O2 Tb1 O3 112.88(11) . . ?
O4 Tb1 O3 58.16(10) . . ?
O10 Tb1 O3 66.67(10) . . ?
O6 Tb1 O3 117.85(10) . . ?
O12 Tb1 O3 124.01(10) . . ?
O7 Tb1 O3 64.01(10) . . ?
O9 Tb1 O3 61.29(10) . . ?
O8 Tb1 Mn1 140.71(7) . . ?
O2 Tb1 Mn1 39.99(7) . . ?
O4 Tb1 Mn1 40.05(7) . . ?
O10 Tb1 Mn1 140.86(8) . . ?
O6 Tb1 Mn1 40.15(8) . . ?
O12 Tb1 Mn1 137.86(8) . . ?
O7 Tb1 Mn1 82.62(7) . . ?
O9 Tb1 Mn1 83.05(7) . . ?
O3 Tb1 Mn1 98.10(7) . . ?
O8 Tb1 Mn2 39.98(7) . . ?
O2 Tb1 Mn2 139.42(7) . . ?
O4 Tb1 Mn2 141.76(7) . . ?
O10 Tb1 Mn2 40.25(8) . . ?
O6 Tb1 Mn2 138.57(8) . . ?
O12 Tb1 Mn2 40.30(7) . . ?
O7 Tb1 Mn2 97.98(7) . . ?
O9 Tb1 Mn2 98.12(7) . . ?
O3 Tb1 Mn2 83.73(7) . . ?
Mn1 Tb1 Mn2 178.148(19) . . ?
O2 Mn1 O4 77.16(12) . . ?
O2 Mn1 O6 77.17(12) . . ?
O4 Mn1 O6 77.66(12) . . ?
O2 Mn1 N1 84.09(14) . . ?
O4 Mn1 N1 124.17(13) . . ?
O6 Mn1 N1 147.18(14) . . ?
O2 Mn1 N3 123.69(15) . . ?
O4 Mn1 N3 148.09(14) . . ?
O6 Mn1 N3 83.77(13) . . ?
N1 Mn1 N3 84.62(15) . . ?
O2 Mn1 N2 147.80(15) . . ?
O4 Mn1 N2 83.08(13) . . ?
O6 Mn1 N2 123.13(14) . . ?
N1 Mn1 N2 86.35(15) . . ?
N3 Mn1 N2 85.73(15) . . ?
O2 Mn1 Tb1 45.84(7) . . ?
O4 Mn1 Tb1 46.10(8) . . ?
O6 Mn1 Tb1 46.58(8) . . ?
N1 Mn1 Tb1 128.51(11) . . ?
N3 Mn1 Tb1 128.85(11) . . ?
N2 Mn1 Tb1 127.67(11) . . ?
O8 Mn2 O10 76.06(12) . . ?
O8 Mn2 O12 76.90(12) . . ?
O10 Mn2 O12 77.91(12) . . ?
O8 Mn2 N4 84.04(14) . . ?
O10 Mn2 N4 126.39(15) . . ?
O12 Mn2 N4 144.28(14) . . ?
O8 Mn2 N5 145.97(16) . . ?
O10 Mn2 N5 84.14(14) . . ?
O12 Mn2 N5 125.82(15) . . ?
N4 Mn2 N5 85.92(16) . . ?
O8 Mn2 N6 127.77(15) . . ?
O10 Mn2 N6 144.87(15) . . ?
O12 Mn2 N6 83.07(14) . . ?
N4 Mn2 N6 85.26(16) . . ?
N5 Mn2 N6 83.46(16) . . ?
O8 Mn2 Tb1 45.33(8) . . ?
O10 Mn2 Tb1 45.85(8) . . ?
O12 Mn2 Tb1 46.60(8) . . ?
N4 Mn2 Tb1 128.58(11) . . ?
N5 Mn2 Tb1 128.85(12) . . ?
N6 Mn2 Tb1 128.98(11) . . ?
C9 O1 C10 115.4(4) . . ?
C11 O2 Mn1 129.8(3) . . ?
C11 O2 Tb1 135.9(3) . . ?
Mn1 O2 Tb1 94.17(10) . . ?
C18 O3 C19 116.9(4) . . ?
C18 O3 Tb1 115.0(3) . . ?
C19 O3 Tb1 127.5(3) . . ?
C20 O4 Mn1 133.1(3) . . ?
C20 O4 Tb1 132.8(3) . . ?
Mn1 O4 Tb1 93.85(11) . . ?
C27 O5 C28 115.9(4) . . ?
C29 O6 Mn1 131.8(3) . . ?
C29 O6 Tb1 134.4(3) . . ?
Mn1 O6 Tb1 93.28(11) . . ?
C38 O7 C39 116.4(4) . . ?
C38 O7 Tb1 115.0(3) . . ?
C39 O7 Tb1 128.1(3) . . ?
C40 O8 Mn2 131.3(3) . . ?
C40 O8 Tb1 133.7(3) . . ?
Mn2 O8 Tb1 94.69(11) . . ?
C47 O9 C48 116.2(4) . . ?
C47 O9 Tb1 114.4(3) . . ?
C48 O9 Tb1 127.8(3) . . ?
C49 O10 Mn2 131.8(3) . . ?
C49 O10 Tb1 132.8(3) . . ?
Mn2 O10 Tb1 93.90(11) . . ?
C56 O11 C57 116.4(4) . . ?
C58 O12 Mn2 131.6(3) . . ?
C58 O12 Tb1 135.0(3) . . ?
Mn2 O12 Tb1 93.10(11) . . ?
C4 N1 C3 116.0(4) . . ?
C4 N1 Mn1 126.8(3) . . ?
C3 N1 Mn1 115.9(3) . . ?
C13 N2 C12 117.6(4) . . ?
C13 N2 Mn1 127.5(3) . . ?
C12 N2 Mn1 114.8(3) . . ?
C22 N3 C21 115.3(4) . . ?
C22 N3 Mn1 128.4(3) . . ?
C21 N3 Mn1 116.1(3) . . ?
C33 N4 C32 116.0(5) . . ?
C33 N4 Mn2 124.9(4) . . ?
C32 N4 Mn2 117.5(3) . . ?
C42 N5 C41 114.6(4) . . ?
C42 N5 Mn2 127.0(4) . . ?
C41 N5 Mn2 118.3(3) . . ?
C51 N6 C50 116.1(4) . . ?
C51 N6 Mn2 125.8(4) . . ?
C50 N6 Mn2 116.7(3) . . ?
O13 N7 O14 115.0(10) . . ?
O13 N7 O15 120.6(9) . . ?
O14 N7 O15 124.1(11) . . ?
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 112.8(4) . . ?
C12 C2 C1 106.4(4) . . ?
C3 C2 C1 107.5(4) . . ?
C12 C2 C21 111.1(4) . . ?
C3 C2 C21 111.9(4) . . ?
C1 C2 C21 106.8(4) . . ?
N1 C3 C2 113.4(4) . . ?
N1 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N1 C4 C5 126.4(4) . . ?
N1 C4 H4 116.8 . . ?
C5 C4 H4 116.8 . . ?
C11 C5 C6 119.1(5) . . ?
C11 C5 C4 125.1(4) . . ?
C6 C5 C4 115.8(5) . . ?
C7 C6 C5 122.1(5) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 119.6(5) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 120.5(5) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
O1 C9 C8 125.9(4) . . ?
O1 C9 C11 113.3(4) . . ?
C8 C9 C11 120.8(5) . . ?
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 C5 124.4(4) . . ?
O2 C11 C9 117.9(4) . . ?
C5 C11 C9 117.7(4) . . ?
N2 C12 C2 114.0(4) . . ?
N2 C12 H12A 108.8 . . ?
C2 C12 H12A 108.8 . . ?
N2 C12 H12B 108.8 . . ?
C2 C12 H12B 108.8 . . ?
H12A C12 H12B 107.6 . . ?
N2 C13 C14 128.3(4) . . ?
N2 C13 H13 115.8 . . ?
C14 C13 H13 115.8 . . ?
C20 C14 C15 120.9(5) . . ?
C20 C14 C13 124.3(4) . . ?
C15 C14 C13 114.8(4) . . ?
C16 C15 C14 119.5(5) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C15 C16 C17 120.7(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 119.3(5) . . ?
C18 C17 H17 120.4 . . ?
C16 C17 H17 120.4 . . ?
O3 C18 C17 124.4(4) . . ?
O3 C18 C20 114.0(4) . . ?
C17 C18 C20 121.6(4) . . ?
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 123.2(4) . . ?
O4 C20 C18 118.9(4) . . ?
C14 C20 C18 118.0(4) . . ?
N3 C21 C2 113.4(4) . . ?
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 126.1(4) . . ?
N3 C22 H22 117.0 . . ?
C23 C22 H22 117.0 . . ?
C29 C23 C24 118.1(5) . . ?
C29 C23 C22 126.0(4) . . ?
C24 C23 C22 115.9(4) . . ?
C25 C24 C23 122.7(5) . . ?
C25 C24 H24 118.7 . . ?
C23 C24 H24 118.7 . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 119.6(5) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
O5 C27 C26 124.9(5) . . ?
O5 C27 C29 114.1(4) . . ?
C26 C27 C29 121.1(5) . . ?
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 123.5(4) . . ?
O6 C29 C27 118.1(4) . . ?
C23 C29 C27 118.3(4) . . ?
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 . . ?
C30 C31 C41 107.3(4) . . ?
C30 C31 C50 106.8(4) . . ?
C41 C31 C50 112.3(5) . . ?
C30 C31 C32 106.4(5) . . ?
C41 C31 C32 112.0(5) . . ?
C50 C31 C32 111.6(4) . . ?
N4 C32 C31 113.8(4) . . ?
N4 C32 H32A 108.8 . . ?
C31 C32 H32A 108.8 . . ?
N4 C32 H32B 108.8 . . ?
C31 C32 H32B 108.8 . . ?
H32A C32 H32B 107.7 . . ?
N4 C33 C34 128.1(5) . . ?
N4 C33 H33 115.9 . . ?
C34 C33 H33 115.9 . . ?
C40 C34 C35 118.9(5) . . ?
C40 C34 C33 125.1(4) . . ?
C35 C34 C33 116.0(5) . . ?
C36 C35 C34 121.0(5) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 121.3(5) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 118.1(5) . . ?
C38 C37 H37 120.9 . . ?
C36 C37 H37 120.9 . . ?
O7 C38 C37 123.6(4) . . ?
O7 C38 C40 113.5(4) . . ?
C37 C38 C40 122.9(5) . . ?
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 C38 119.7(4) . . ?
O8 C40 C34 122.7(4) . . ?
C38 C40 C34 117.7(4) . . ?
N5 C41 C31 114.3(4) . . ?
N5 C41 H41A 108.7 . . ?
C31 C41 H41A 108.7 . . ?
N5 C41 H41B 108.7 . . ?
C31 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N5 C42 C43 128.6(4) . . ?
N5 C42 H42 115.7 . . ?
C43 C42 H42 115.7 . . ?
C49 C43 C44 119.3(5) . . ?
C49 C43 C42 124.4(4) . . ?
C44 C43 C42 116.2(4) . . ?
C45 C44 C43 122.2(5) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 C46 119.4(5) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 119.7(5) . . ?
C47 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
O9 C47 C46 124.5(5) . . ?
O9 C47 C49 113.5(4) . . ?
C46 C47 C49 122.0(5) . . ?
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 118.8(4) . . ?
O10 C49 C43 123.8(4) . . ?
C47 C49 C43 117.4(4) . . ?
N6 C50 C31 113.6(4) . . ?
N6 C50 H50A 108.8 . . ?
C31 C50 H50A 108.8 . . ?
N6 C50 H50B 108.8 . . ?
C31 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
N6 C51 C52 128.5(5) . . ?
N6 C51 H51 115.7 . . ?
C52 C51 H51 115.7 . . ?
C53 C52 C58 119.8(5) . . ?
C53 C52 C51 116.6(5) . . ?
C58 C52 C51 123.6(4) . . ?
C54 C53 C52 122.4(5) . . ?
C54 C53 H53 118.8 . . ?
C52 C53 H53 118.8 . . ?
C53 C54 C55 119.5(5) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C54 C55 C56 120.6(5) . . ?
C54 C55 H55 119.7 . . ?
C56 C55 H55 119.7 . . ?
O11 C56 C55 125.3(5) . . ?
O11 C56 C58 113.4(4) . . ?
C55 C56 C58 121.4(5) . . ?
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 C52 123.7(5) . . ?
O12 C58 C56 119.9(4) . . ?
C52 C58 C56 116.3(4) . . ?
Cl1 C59 Cl2 115.1(10) . . ?
Cl1 C59 Cl3 108.8(6) . . ?
Cl2 C59 Cl3 106.3(8) . . ?
Cl4 C60 Cl6 111.8(5) . . ?
Cl4 C60 Cl5 111.4(5) . . ?
Cl6 C60 Cl5 109.8(5) . . ?
Cl8 C61 Cl9 110.7(4) . . ?
Cl8 C61 Cl7 110.2(4) . . ?
Cl9 C61 Cl7 109.2(4) . . ?
Cl10 C62 Cl12 111.3(5) . . ?
Cl10 C62 Cl11 111.2(4) . . ?
Cl12 C62 Cl11 104.9(4) . . ?

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
O8 Tb1 Mn1 O2 176.6(2) . . . . ?
O4 Tb1 Mn1 O2 120.32(19) . . . . ?
O10 Tb1 Mn1 O2 53.5(2) . . . . ?
O6 Tb1 Mn1 O2 -119.53(19) . . . . ?
O12 Tb1 Mn1 O2 -66.02(19) . . . . ?
O7 Tb1 Mn1 O2 178.49(17) . . . . ?
O9 Tb1 Mn1 O2 56.60(17) . . . . ?
O3 Tb1 Mn1 O2 116.19(17) . . . . ?
Mn2 Tb1 Mn1 O2 -72.5(6) . . . . ?
O8 Tb1 Mn1 O4 56.23(19) . . . . ?
O2 Tb1 Mn1 O4 -120.32(19) . . . . ?
O10 Tb1 Mn1 O4 -66.80(17) . . . . ?
O6 Tb1 Mn1 O4 120.15(17) . . . . ?
O12 Tb1 Mn1 O4 173.66(17) . . . . ?
O7 Tb1 Mn1 O4 58.17(13) . . . . ?
O9 Tb1 Mn1 O4 -63.71(13) . . . . ?
O3 Tb1 Mn1 O4 -4.13(13) . . . . ?
Mn2 Tb1 Mn1 O4 167.1(6) . . . . ?
O8 Tb1 Mn1 O6 -63.92(19) . . . . ?
O2 Tb1 Mn1 O6 119.53(19) . . . . ?
O4 Tb1 Mn1 O6 -120.15(17) . . . . ?
O10 Tb1 Mn1 O6 173.05(18) . . . . ?
O12 Tb1 Mn1 O6 53.51(17) . . . . ?
O7 Tb1 Mn1 O6 -61.98(13) . . . . ?
O9 Tb1 Mn1 O6 176.13(14) . . . . ?
O3 Tb1 Mn1 O6 -124.28(14) . . . . ?
Mn2 Tb1 Mn1 O6 47.0(6) . . . . ?
O8 Tb1 Mn1 N1 159.56(19) . . . . ?
O2 Tb1 Mn1 N1 -17.0(2) . . . . ?
O4 Tb1 Mn1 N1 103.32(18) . . . . ?
O10 Tb1 Mn1 N1 36.53(19) . . . . ?
O6 Tb1 Mn1 N1 -136.52(18) . . . . ?
O12 Tb1 Mn1 N1 -83.02(18) . . . . ?
O7 Tb1 Mn1 N1 161.50(15) . . . . ?
O9 Tb1 Mn1 N1 39.61(15) . . . . ?
O3 Tb1 Mn1 N1 99.20(15) . . . . ?
Mn2 Tb1 Mn1 N1 -89.5(6) . . . . ?
O8 Tb1 Mn1 N3 -81.3(2) . . . . ?
O2 Tb1 Mn1 N3 102.2(2) . . . . ?
O4 Tb1 Mn1 N3 -137.53(19) . . . . ?
O10 Tb1 Mn1 N3 155.67(19) . . . . ?
O6 Tb1 Mn1 N3 -17.37(18) . . . . ?
O12 Tb1 Mn1 N3 36.13(19) . . . . ?
O7 Tb1 Mn1 N3 -79.35(16) . . . . ?
O9 Tb1 Mn1 N3 158.76(16) . . . . ?
O3 Tb1 Mn1 N3 -141.65(16) . . . . ?
Mn2 Tb1 Mn1 N3 29.6(6) . . . . ?
O8 Tb1 Mn1 N2 38.8(2) . . . . ?
O2 Tb1 Mn1 N2 -137.8(2) . . . . ?
O4 Tb1 Mn1 N2 -17.45(17) . . . . ?
O10 Tb1 Mn1 N2 -84.25(18) . . . . ?
O6 Tb1 Mn1 N2 102.70(18) . . . . ?
O12 Tb1 Mn1 N2 156.21(17) . . . . ?
O7 Tb1 Mn1 N2 40.73(15) . . . . ?
O9 Tb1 Mn1 N2 -81.16(15) . . . . ?
O3 Tb1 Mn1 N2 -21.57(15) . . . . ?
Mn2 Tb1 Mn1 N2 149.7(6) . . . . ?
O2 Tb1 Mn2 O8 176.5(2) . . . . ?
O4 Tb1 Mn2 O8 53.64(19) . . . . ?
O10 Tb1 Mn2 O8 119.17(19) . . . . ?
O6 Tb1 Mn2 O8 -67.55(19) . . . . ?
O12 Tb1 Mn2 O8 -119.75(19) . . . . ?
O7 Tb1 Mn2 O8 -4.25(16) . . . . ?
O9 Tb1 Mn2 O8 118.06(16) . . . . ?
O3 Tb1 Mn2 O8 58.32(16) . . . . ?
Mn1 Tb1 Mn2 O8 -113.0(6) . . . . ?
O8 Tb1 Mn2 O10 -119.17(19) . . . . ?
O2 Tb1 Mn2 O10 57.37(19) . . . . ?
O4 Tb1 Mn2 O10 -65.53(17) . . . . ?
O6 Tb1 Mn2 O10 173.28(18) . . . . ?
O12 Tb1 Mn2 O10 121.08(17) . . . . ?
O7 Tb1 Mn2 O10 -123.43(14) . . . . ?
O9 Tb1 Mn2 O10 -1.11(14) . . . . ?
O3 Tb1 Mn2 O10 -60.86(14) . . . . ?
Mn1 Tb1 Mn2 O10 127.8(6) . . . . ?
O8 Tb1 Mn2 O12 119.75(19) . . . . ?
O2 Tb1 Mn2 O12 -63.71(19) . . . . ?
O4 Tb1 Mn2 O12 173.39(18) . . . . ?
O10 Tb1 Mn2 O12 -121.08(17) . . . . ?
O6 Tb1 Mn2 O12 52.20(17) . . . . ?
O7 Tb1 Mn2 O12 115.49(14) . . . . ?
O9 Tb1 Mn2 O12 -122.19(14) . . . . ?
O3 Tb1 Mn2 O12 178.07(14) . . . . ?
Mn1 Tb1 Mn2 O12 6.8(6) . . . . ?
O8 Tb1 Mn2 N4 -12.7(2) . . . . ?
O2 Tb1 Mn2 N4 163.8(2) . . . . ?
O4 Tb1 Mn2 N4 40.93(19) . . . . ?
O10 Tb1 Mn2 N4 106.46(19) . . . . ?
O6 Tb1 Mn2 N4 -80.26(19) . . . . ?
O12 Tb1 Mn2 N4 -132.46(19) . . . . ?
O7 Tb1 Mn2 N4 -16.96(16) . . . . ?
O9 Tb1 Mn2 N4 105.35(16) . . . . ?
O3 Tb1 Mn2 N4 45.61(16) . . . . ?
Mn1 Tb1 Mn2 N4 -125.7(6) . . . . ?
O8 Tb1 Mn2 N5 -134.4(2) . . . . ?
O2 Tb1 Mn2 N5 42.1(2) . . . . ?
O4 Tb1 Mn2 N5 -80.79(19) . . . . ?
O10 Tb1 Mn2 N5 -15.26(19) . . . . ?
O6 Tb1 Mn2 N5 158.02(19) . . . . ?
O12 Tb1 Mn2 N5 105.82(19) . . . . ?
O7 Tb1 Mn2 N5 -138.69(16) . . . . ?
O9 Tb1 Mn2 N5 -16.37(17) . . . . ?
O3 Tb1 Mn2 N5 -76.11(17) . . . . ?
Mn1 Tb1 Mn2 N5 112.6(6) . . . . ?
O8 Tb1 Mn2 N6 107.9(2) . . . . ?
O2 Tb1 Mn2 N6 -75.5(2) . . . . ?
O4 Tb1 Mn2 N6 161.57(18) . . . . ?
O10 Tb1 Mn2 N6 -132.90(19) . . . . ?
O6 Tb1 Mn2 N6 40.38(19) . . . . ?
O12 Tb1 Mn2 N6 -11.82(19) . . . . ?
O7 Tb1 Mn2 N6 103.68(16) . . . . ?
O9 Tb1 Mn2 N6 -134.01(16) . . . . ?
O3 Tb1 Mn2 N6 166.25(16) . . . . ?
Mn1 Tb1 Mn2 N6 -5.1(6) . . . . ?
O4 Mn1 O2 C11 -144.5(4) . . . . ?
O6 Mn1 O2 C11 135.4(4) . . . . ?
N1 Mn1 O2 C11 -17.5(4) . . . . ?
N3 Mn1 O2 C11 62.0(4) . . . . ?
N2 Mn1 O2 C11 -91.0(5) . . . . ?
Tb1 Mn1 O2 C11 175.8(5) . . . . ?
O4 Mn1 O2 Tb1 39.64(12) . . . . ?
O6 Mn1 O2 Tb1 -40.40(12) . . . . ?
N1 Mn1 O2 Tb1 166.71(16) . . . . ?
N3 Mn1 O2 Tb1 -113.80(16) . . . . ?
N2 Mn1 O2 Tb1 93.2(3) . . . . ?
O8 Tb1 O2 C11 76(2) . . . . ?
O4 Tb1 O2 C11 147.8(5) . . . . ?
O10 Tb1 O2 C11 37.5(5) . . . . ?
O6 Tb1 O2 C11 -138.0(5) . . . . ?
O12 Tb1 O2 C11 -37.2(5) . . . . ?
O7 Tb1 O2 C11 -177.2(4) . . . . ?
O9 Tb1 O2 C11 72.3(4) . . . . ?
O3 Tb1 O2 C11 110.0(4) . . . . ?
Mn1 Tb1 O2 C11 -175.4(5) . . . . ?
Mn2 Tb1 O2 C11 1.9(5) . . . . ?
O8 Tb1 O2 Mn1 -109(2) . . . . ?
O4 Tb1 O2 Mn1 -36.86(11) . . . . ?
O10 Tb1 O2 Mn1 -147.15(12) . . . . ?
O6 Tb1 O2 Mn1 37.36(12) . . . . ?
O12 Tb1 O2 Mn1 138.19(11) . . . . ?
O7 Tb1 O2 Mn1 -1.77(19) . . . . ?
O9 Tb1 O2 Mn1 -112.35(15) . . . . ?
O3 Tb1 O2 Mn1 -74.63(16) . . . . ?
Mn2 Tb1 O2 Mn1 177.28(3) . . . . ?
O8 Tb1 O3 C18 -132.2(3) . . . . ?
O2 Tb1 O3 C18 49.2(3) . . . . ?
O4 Tb1 O3 C18 7.4(3) . . . . ?
O10 Tb1 O3 C18 152.9(3) . . . . ?
O6 Tb1 O3 C18 -26.6(3) . . . . ?
O12 Tb1 O3 C18 -167.7(3) . . . . ?
O7 Tb1 O3 C18 -67.2(3) . . . . ?
O9 Tb1 O3 C18 87.9(3) . . . . ?
Mn1 Tb1 O3 C18 10.5(3) . . . . ?
Mn2 Tb1 O3 C18 -169.2(3) . . . . ?
O8 Tb1 O3 C19 38.3(4) . . . . ?
O2 Tb1 O3 C19 -140.3(4) . . . . ?
O4 Tb1 O3 C19 177.8(4) . . . . ?
O10 Tb1 O3 C19 -36.7(4) . . . . ?
O6 Tb1 O3 C19 143.9(4) . . . . ?
O12 Tb1 O3 C19 2.7(4) . . . . ?
O7 Tb1 O3 C19 103.3(4) . . . . ?
O9 Tb1 O3 C19 -101.6(4) . . . . ?
Mn1 Tb1 O3 C19 -179.1(4) . . . . ?
Mn2 Tb1 O3 C19 1.2(4) . . . . ?
O2 Mn1 O4 C20 146.5(4) . . . . ?
O6 Mn1 O4 C20 -134.1(4) . . . . ?
N1 Mn1 O4 C20 72.9(4) . . . . ?
N3 Mn1 O4 C20 -78.3(5) . . . . ?
N2 Mn1 O4 C20 -7.9(4) . . . . ?
Tb1 Mn1 O4 C20 -174.1(4) . . . . ?
O2 Mn1 O4 Tb1 -39.43(12) . . . . ?
O6 Mn1 O4 Tb1 40.01(11) . . . . ?
N1 Mn1 O4 Tb1 -113.03(16) . . . . ?
N3 Mn1 O4 Tb1 95.8(3) . . . . ?
N2 Mn1 O4 Tb1 166.17(14) . . . . ?
O8 Tb1 O4 C20 28.6(4) . . . . ?
O2 Tb1 O4 C20 -149.1(4) . . . . ?
O10 Tb1 O4 C20 -46.0(4) . . . . ?
O6 Tb1 O4 C20 137.1(4) . . . . ?
O12 Tb1 O4 C20 108.4(14) . . . . ?
O7 Tb1 O4 C20 63.5(4) . . . . ?
O9 Tb1 O4 C20 -79.7(3) . . . . ?
O3 Tb1 O4 C20 -10.7(3) . . . . ?
Mn1 Tb1 O4 C20 174.1(4) . . . . ?
Mn2 Tb1 O4 C20 -5.2(4) . . . . ?
O8 Tb1 O4 Mn1 -145.55(12) . . . . ?
O2 Tb1 O4 Mn1 36.81(13) . . . . ?
O10 Tb1 O4 Mn1 139.92(10) . . . . ?
O6 Tb1 O4 Mn1 -37.00(11) . . . . ?
O12 Tb1 O4 Mn1 -65.7(15) . . . . ?
O7 Tb1 O4 Mn1 -110.66(12) . . . . ?
O9 Tb1 O4 Mn1 106.21(13) . . . . ?
O3 Tb1 O4 Mn1 175.19(16) . . . . ?
Mn2 Tb1 O4 Mn1 -179.33(3) . . . . ?
O2 Mn1 O6 C29 -132.7(4) . . . . ?
O4 Mn1 O6 C29 147.8(4) . . . . ?
N1 Mn1 O6 C29 -76.0(5) . . . . ?
N3 Mn1 O6 C29 -6.1(4) . . . . ?
N2 Mn1 O6 C29 74.7(4) . . . . ?
Tb1 Mn1 O6 C29 -172.6(4) . . . . ?
O2 Mn1 O6 Tb1 39.80(12) . . . . ?
O4 Mn1 O6 Tb1 -39.63(11) . . . . ?
N1 Mn1 O6 Tb1 96.6(2) . . . . ?
N3 Mn1 O6 Tb1 166.47(14) . . . . ?
N2 Mn1 O6 Tb1 -112.77(14) . . . . ?
O8 Tb1 O6 C29 -46.4(4) . . . . ?
O2 Tb1 O6 C29 135.0(4) . . . . ?
O4 Tb1 O6 C29 -150.9(4) . . . . ?
O10 Tb1 O6 C29 66.7(16) . . . . ?
O12 Tb1 O6 C29 26.8(4) . . . . ?
O7 Tb1 O6 C29 -80.4(4) . . . . ?
O9 Tb1 O6 C29 167.6(4) . . . . ?
O3 Tb1 O6 C29 -120.1(4) . . . . ?
Mn1 Tb1 O6 C29 172.2(5) . . . . ?
Mn2 Tb1 O6 C29 -5.7(5) . . . . ?
O8 Tb1 O6 Mn1 141.37(11) . . . . ?
O2 Tb1 O6 Mn1 -37.22(11) . . . . ?
O4 Tb1 O6 Mn1 36.91(11) . . . . ?
O10 Tb1 O6 Mn1 -105.5(14) . . . . ?
O12 Tb1 O6 Mn1 -145.44(11) . . . . ?
O7 Tb1 O6 Mn1 107.34(13) . . . . ?
O9 Tb1 O6 Mn1 -4.58(16) . . . . ?
O3 Tb1 O6 Mn1 67.71(14) . . . . ?
Mn2 Tb1 O6 Mn1 -177.95(3) . . . . ?
O8 Tb1 O7 C38 -1.4(3) . . . . ?
O2 Tb1 O7 C38 -178.8(3) . . . . ?
O4 Tb1 O7 C38 -142.6(3) . . . . ?
O10 Tb1 O7 C38 -35.6(3) . . . . ?
O6 Tb1 O7 C38 141.7(3) . . . . ?
O12 Tb1 O7 C38 41.0(3) . . . . ?
O9 Tb1 O7 C38 -102.5(3) . . . . ?
O3 Tb1 O7 C38 -77.2(3) . . . . ?
Mn1 Tb1 O7 C38 -180.0(3) . . . . ?
Mn2 Tb1 O7 C38 1.8(3) . . . . ?
O8 Tb1 O7 C39 -173.2(4) . . . . ?
O2 Tb1 O7 C39 9.4(4) . . . . ?
O4 Tb1 O7 C39 45.6(3) . . . . ?
O10 Tb1 O7 C39 152.7(3) . . . . ?
O6 Tb1 O7 C39 -30.1(3) . . . . ?
O12 Tb1 O7 C39 -130.8(3) . . . . ?
O9 Tb1 O7 C39 85.7(4) . . . . ?
O3 Tb1 O7 C39 111.0(4) . . . . ?
Mn1 Tb1 O7 C39 8.3(3) . . . . ?
Mn2 Tb1 O7 C39 -170.0(3) . . . . ?
O10 Mn2 O8 C40 -145.4(4) . . . . ?
O12 Mn2 O8 C40 134.0(4) . . . . ?
N4 Mn2 O8 C40 -15.6(4) . . . . ?
N5 Mn2 O8 C40 -89.2(5) . . . . ?
N6 Mn2 O8 C40 63.7(4) . . . . ?
Tb1 Mn2 O8 C40 174.4(5) . . . . ?
O10 Mn2 O8 Tb1 40.20(12) . . . . ?
O12 Mn2 O8 Tb1 -40.37(13) . . . . ?
N4 Mn2 O8 Tb1 170.04(16) . . . . ?
N5 Mn2 O8 Tb1 96.4(3) . . . . ?
N6 Mn2 O8 Tb1 -110.68(17) . . . . ?
O2 Tb1 O8 C40 110(2) . . . . ?
O4 Tb1 O8 C40 38.3(4) . . . . ?
O10 Tb1 O8 C40 148.2(4) . . . . ?
O6 Tb1 O8 C40 -36.3(4) . . . . ?
O12 Tb1 O8 C40 -136.8(4) . . . . ?
O7 Tb1 O8 C40 0.9(4) . . . . ?
O9 Tb1 O8 C40 112.8(4) . . . . ?
O3 Tb1 O8 C40 74.6(4) . . . . ?
Mn1 Tb1 O8 C40 3.2(5) . . . . ?
Mn2 Tb1 O8 C40 -174.1(5) . . . . ?
O2 Tb1 O8 Mn2 -76(2) . . . . ?
O4 Tb1 O8 Mn2 -147.61(11) . . . . ?
O10 Tb1 O8 Mn2 -37.63(12) . . . . ?
O6 Tb1 O8 Mn2 137.84(12) . . . . ?
O12 Tb1 O8 Mn2 37.35(12) . . . . ?
O7 Tb1 O8 Mn2 175.04(19) . . . . ?
O9 Tb1 O8 Mn2 -73.06(14) . . . . ?
O3 Tb1 O8 Mn2 -111.30(15) . . . . ?
Mn1 Tb1 O8 Mn2 177.31(3) . . . . ?
O8 Tb1 O9 C47 52.0(3) . . . . ?
O2 Tb1 O9 C47 -128.1(3) . . . . ?
O4 Tb1 O9 C47 156.6(3) . . . . ?
O10 Tb1 O9 C47 12.8(3) . . . . ?
O6 Tb1 O9 C47 -161.9(3) . . . . ?
O12 Tb1 O9 C47 -24.1(3) . . . . ?
O7 Tb1 O9 C47 117.9(3) . . . . ?
O3 Tb1 O9 C47 91.9(3) . . . . ?
Mn1 Tb1 O9 C47 -164.9(3) . . . . ?
Mn2 Tb1 O9 C47 13.6(3) . . . . ?
O8 Tb1 O9 C48 -143.5(4) . . . . ?
O2 Tb1 O9 C48 36.4(4) . . . . ?
O4 Tb1 O9 C48 -38.9(4) . . . . ?
O10 Tb1 O9 C48 177.3(4) . . . . ?
O6 Tb1 O9 C48 2.6(4) . . . . ?
O12 Tb1 O9 C48 140.4(4) . . . . ?
O7 Tb1 O9 C48 -77.6(4) . . . . ?
O3 Tb1 O9 C48 -103.6(4) . . . . ?
Mn1 Tb1 O9 C48 -0.4(4) . . . . ?
Mn2 Tb1 O9 C48 178.2(4) . . . . ?
O8 Mn2 O10 C49 153.0(4) . . . . ?
O12 Mn2 O10 C49 -127.7(4) . . . . ?
N4 Mn2 O10 C49 81.5(4) . . . . ?
N5 Mn2 O10 C49 0.9(4) . . . . ?
N6 Mn2 O10 C49 -68.9(5) . . . . ?
Tb1 Mn2 O10 C49 -167.2(4) . . . . ?
O8 Mn2 O10 Tb1 -39.77(12) . . . . ?
O12 Mn2 O10 Tb1 39.52(11) . . . . ?
N4 Mn2 O10 Tb1 -111.36(16) . . . . ?
N5 Mn2 O10 Tb1 168.11(15) . . . . ?
N6 Mn2 O10 Tb1 98.3(2) . . . . ?
O8 Tb1 O10 C49 -155.6(4) . . . . ?
O2 Tb1 O10 C49 22.8(4) . . . . ?
O4 Tb1 O10 C49 -51.7(4) . . . . ?
O6 Tb1 O10 C49 89.4(15) . . . . ?
O12 Tb1 O10 C49 130.4(4) . . . . ?
O7 Tb1 O10 C49 -124.6(4) . . . . ?
O9 Tb1 O10 C49 -14.3(3) . . . . ?
O3 Tb1 O10 C49 -84.0(4) . . . . ?
Mn1 Tb1 O10 C49 -10.7(4) . . . . ?
Mn2 Tb1 O10 C49 167.0(4) . . . . ?
O8 Tb1 O10 Mn2 37.39(11) . . . . ?
O2 Tb1 O10 Mn2 -144.16(11) . . . . ?
O4 Tb1 O10 Mn2 141.30(11) . . . . ?
O6 Tb1 O10 Mn2 -77.5(15) . . . . ?
O12 Tb1 O10 Mn2 -36.54(11) . . . . ?
O7 Tb1 O10 Mn2 68.43(14) . . . . ?
O9 Tb1 O10 Mn2 178.70(16) . . . . ?
O3 Tb1 O10 Mn2 109.00(13) . . . . ?
Mn1 Tb1 O10 Mn2 -177.68(3) . . . . ?
O8 Mn2 O12 C58 -146.5(4) . . . . ?
O10 Mn2 O12 C58 135.2(4) . . . . ?
N4 Mn2 O12 C58 -87.0(4) . . . . ?
N5 Mn2 O12 C58 61.6(4) . . . . ?
N6 Mn2 O12 C58 -15.1(4) . . . . ?
Tb1 Mn2 O12 C58 174.1(4) . . . . ?
O8 Mn2 O12 Tb1 39.34(12) . . . . ?
O10 Mn2 O12 Tb1 -38.94(11) . . . . ?
N4 Mn2 O12 Tb1 98.9(2) . . . . ?
N5 Mn2 O12 Tb1 -112.47(17) . . . . ?
N6 Mn2 O12 Tb1 170.77(14) . . . . ?
O8 Tb1 O12 C58 149.2(4) . . . . ?
O2 Tb1 O12 C58 -33.1(4) . . . . ?
O4 Tb1 O12 C58 67.5(16) . . . . ?
O10 Tb1 O12 C58 -137.3(4) . . . . ?
O6 Tb1 O12 C58 39.6(4) . . . . ?
O7 Tb1 O12 C58 111.0(4) . . . . ?
O9 Tb1 O12 C58 -104.1(4) . . . . ?
O3 Tb1 O12 C58 -176.1(4) . . . . ?
Mn1 Tb1 O12 C58 6.5(5) . . . . ?
Mn2 Tb1 O12 C58 -173.8(5) . . . . ?
O8 Tb1 O12 Mn2 -37.06(12) . . . . ?
O2 Tb1 O12 Mn2 140.64(13) . . . . ?
O4 Tb1 O12 Mn2 -118.7(14) . . . . ?
O10 Tb1 O12 Mn2 36.49(11) . . . . ?
O6 Tb1 O12 Mn2 -146.64(11) . . . . ?
O7 Tb1 O12 Mn2 -75.26(13) . . . . ?
O9 Tb1 O12 Mn2 69.64(14) . . . . ?
O3 Tb1 O12 Mn2 -2.32(17) . . . . ?
Mn1 Tb1 O12 Mn2 -179.68(3) . . . . ?
O2 Mn1 N1 C4 18.6(4) . . . . ?
O4 Mn1 N1 C4 88.7(4) . . . . ?
O6 Mn1 N1 C4 -36.5(6) . . . . ?
N3 Mn1 N1 C4 -106.1(4) . . . . ?
N2 Mn1 N1 C4 167.8(4) . . . . ?
Tb1 Mn1 N1 C4 30.8(5) . . . . ?
O2 Mn1 N1 C3 -174.5(3) . . . . ?
O4 Mn1 N1 C3 -104.4(3) . . . . ?
O6 Mn1 N1 C3 130.4(3) . . . . ?
N3 Mn1 N1 C3 60.7(3) . . . . ?
N2 Mn1 N1 C3 -25.3(3) . . . . ?
Tb1 Mn1 N1 C3 -162.4(3) . . . . ?
O2 Mn1 N2 C13 -44.9(5) . . . . ?
O4 Mn1 N2 C13 7.3(4) . . . . ?
O6 Mn1 N2 C13 77.7(4) . . . . ?
N1 Mn1 N2 C13 -117.7(4) . . . . ?
N3 Mn1 N2 C13 157.4(4) . . . . ?
Tb1 Mn1 N2 C13 19.9(5) . . . . ?
O2 Mn1 N2 C12 130.9(3) . . . . ?
O4 Mn1 N2 C12 -176.9(3) . . . . ?
O6 Mn1 N2 C12 -106.5(3) . . . . ?
N1 Mn1 N2 C12 58.0(3) . . . . ?
N3 Mn1 N2 C12 -26.8(3) . . . . ?
Tb1 Mn1 N2 C12 -164.3(3) . . . . ?
O2 Mn1 N3 C22 76.6(5) . . . . ?
O4 Mn1 N3 C22 -47.8(6) . . . . ?
O6 Mn1 N3 C22 6.6(4) . . . . ?
N1 Mn1 N3 C22 155.8(4) . . . . ?
N2 Mn1 N3 C22 -117.4(4) . . . . ?
Tb1 Mn1 N3 C22 19.2(5) . . . . ?
O2 Mn1 N3 C21 -108.0(4) . . . . ?
O4 Mn1 N3 C21 127.5(4) . . . . ?
O6 Mn1 N3 C21 -178.1(4) . . . . ?
N1 Mn1 N3 C21 -28.8(4) . . . . ?
N2 Mn1 N3 C21 57.9(4) . . . . ?
Tb1 Mn1 N3 C21 -165.5(3) . . . . ?
O8 Mn2 N4 C33 20.7(4) . . . . ?
O10 Mn2 N4 C33 88.5(5) . . . . ?
O12 Mn2 N4 C33 -36.9(6) . . . . ?
N5 Mn2 N4 C33 168.1(5) . . . . ?
N6 Mn2 N4 C33 -108.1(4) . . . . ?
Tb1 Mn2 N4 C33 29.7(5) . . . . ?
O8 Mn2 N4 C32 -174.5(4) . . . . ?
O10 Mn2 N4 C32 -106.7(4) . . . . ?
O12 Mn2 N4 C32 127.9(4) . . . . ?
N5 Mn2 N4 C32 -27.1(4) . . . . ?
N6 Mn2 N4 C32 56.7(4) . . . . ?
Tb1 Mn2 N4 C32 -165.5(3) . . . . ?
O8 Mn2 N5 C42 -50.1(6) . . . . ?
O10 Mn2 N5 C42 4.1(4) . . . . ?
O12 Mn2 N5 C42 74.6(5) . . . . ?
N4 Mn2 N5 C42 -123.2(5) . . . . ?
N6 Mn2 N5 C42 151.1(5) . . . . ?
Tb1 Mn2 N5 C42 15.0(5) . . . . ?
O8 Mn2 N5 C41 126.5(4) . . . . ?
O10 Mn2 N5 C41 -179.3(4) . . . . ?
O12 Mn2 N5 C41 -108.8(4) . . . . ?
N4 Mn2 N5 C41 53.5(4) . . . . ?
N6 Mn2 N5 C41 -32.2(4) . . . . ?
Tb1 Mn2 N5 C41 -168.3(3) . . . . ?
O8 Mn2 N6 C51 87.6(4) . . . . ?
O10 Mn2 N6 C51 -37.2(5) . . . . ?
O12 Mn2 N6 C51 20.1(4) . . . . ?
N4 Mn2 N6 C51 166.3(4) . . . . ?
N5 Mn2 N6 C51 -107.3(4) . . . . ?
Tb1 Mn2 N6 C51 28.8(5) . . . . ?
O8 Mn2 N6 C50 -106.5(4) . . . . ?
O10 Mn2 N6 C50 128.7(4) . . . . ?
O12 Mn2 N6 C50 -173.9(4) . . . . ?
N4 Mn2 N6 C50 -27.8(4) . . . . ?
N5 Mn2 N6 C50 58.7(4) . . . . ?
Tb1 Mn2 N6 C50 -165.3(3) . . . . ?
C4 N1 C3 C2 137.6(5) . . . . ?
Mn1 N1 C3 C2 -30.8(5) . . . . ?
C12 C2 C3 N1 81.8(5) . . . . ?
C1 C2 C3 N1 -161.3(4) . . . . ?
C21 C2 C3 N1 -44.4(6) . . . . ?
C3 N1 C4 C5 179.6(5) . . . . ?
Mn1 N1 C4 C5 -13.5(8) . . . . ?
N1 C4 C5 C11 -2.3(8) . . . . ?
N1 C4 C5 C6 178.2(5) . . . . ?
C11 C5 C6 C7 0.1(7) . . . . ?
C4 C5 C6 C7 179.6(5) . . . . ?
C5 C6 C7 C8 -3.0(8) . . . . ?
C6 C7 C8 C9 1.7(8) . . . . ?
C10 O1 C9 C8 3.1(7) . . . . ?
C10 O1 C9 C11 -177.9(4) . . . . ?
C7 C8 C9 O1 -178.5(5) . . . . ?
C7 C8 C9 C11 2.5(7) . . . . ?
Mn1 O2 C11 C5 10.3(7) . . . . ?
Tb1 O2 C11 C5 -175.8(3) . . . . ?
Mn1 O2 C11 C9 -169.9(3) . . . . ?
Tb1 O2 C11 C9 4.1(6) . . . . ?
C6 C5 C11 O2 -176.2(4) . . . . ?
C4 C5 C11 O2 4.4(7) . . . . ?
C6 C5 C11 C9 4.0(6) . . . . ?
C4 C5 C11 C9 -175.5(4) . . . . ?
O1 C9 C11 O2 -4.2(6) . . . . ?
C8 C9 C11 O2 174.8(4) . . . . ?
O1 C9 C11 C5 175.6(4) . . . . ?
C8 C9 C11 C5 -5.3(6) . . . . ?
C13 N2 C12 C2 146.4(5) . . . . ?
Mn1 N2 C12 C2 -29.9(5) . . . . ?
C3 C2 C12 N2 -43.3(6) . . . . ?
C1 C2 C12 N2 -160.9(4) . . . . ?
C21 C2 C12 N2 83.3(5) . . . . ?
C12 N2 C13 C14 179.7(5) . . . . ?
Mn1 N2 C13 C14 -4.6(7) . . . . ?
N2 C13 C14 C20 -1.9(8) . . . . ?
N2 C13 C14 C15 179.1(5) . . . . ?
C20 C14 C15 C16 0.8(7) . . . . ?
C13 C14 C15 C16 179.8(5) . . . . ?
C14 C15 C16 C17 -2.0(8) . . . . ?
C15 C16 C17 C18 1.1(8) . . . . ?
C19 O3 C18 C17 2.6(7) . . . . ?
Tb1 O3 C18 C17 174.1(4) . . . . ?
C19 O3 C18 C20 -176.6(4) . . . . ?
Tb1 O3 C18 C20 -5.1(5) . . . . ?
C16 C17 C18 O3 -178.1(4) . . . . ?
C16 C17 C18 C20 1.1(7) . . . . ?
Mn1 O4 C20 C14 5.1(6) . . . . ?
Tb1 O4 C20 C14 -166.9(3) . . . . ?
Mn1 O4 C20 C18 -175.3(3) . . . . ?
Tb1 O4 C20 C18 12.7(6) . . . . ?
C15 C14 C20 O4 -179.1(4) . . . . ?
C13 C14 C20 O4 1.9(7) . . . . ?
C15 C14 C20 C18 1.3(7) . . . . ?
C13 C14 C20 C18 -177.6(4) . . . . ?
O3 C18 C20 O4 -2.5(6) . . . . ?
C17 C18 C20 O4 178.2(4) . . . . ?
O3 C18 C20 C14 177.0(4) . . . . ?
C17 C18 C20 C14 -2.2(7) . . . . ?
C22 N3 C21 C2 148.7(4) . . . . ?
Mn1 N3 C21 C2 -27.3(6) . . . . ?
C12 C2 C21 N3 -47.0(6) . . . . ?
C3 C2 C21 N3 80.1(6) . . . . ?
C1 C2 C21 N3 -162.6(5) . . . . ?
C21 N3 C22 C23 179.5(5) . . . . ?
Mn1 N3 C22 C23 -5.1(7) . . . . ?
N3 C22 C23 C29 -0.3(8) . . . . ?
N3 C22 C23 C24 179.3(5) . . . . ?
C29 C23 C24 C25 -3.7(7) . . . . ?
C22 C23 C24 C25 176.6(5) . . . . ?
C23 C24 C25 C26 1.1(8) . . . . ?
C24 C25 C26 C27 1.4(8) . . . . ?
C28 O5 C27 C26 -3.7(7) . . . . ?
C28 O5 C27 C29 177.2(4) . . . . ?
C25 C26 C27 O5 179.6(5) . . . . ?
C25 C26 C27 C29 -1.3(8) . . . . ?
Mn1 O6 C29 C23 3.7(6) . . . . ?
Tb1 O6 C29 C23 -165.8(3) . . . . ?
Mn1 O6 C29 C27 -178.4(3) . . . . ?
Tb1 O6 C29 C27 12.0(6) . . . . ?
C24 C23 C29 O6 -178.4(4) . . . . ?
C22 C23 C29 O6 1.2(7) . . . . ?
C24 C23 C29 C27 3.7(6) . . . . ?
C22 C23 C29 C27 -176.7(4) . . . . ?
O5 C27 C29 O6 -0.1(6) . . . . ?
C26 C27 C29 O6 -179.3(4) . . . . ?
O5 C27 C29 C23 177.8(4) . . . . ?
C26 C27 C29 C23 -1.4(7) . . . . ?
C33 N4 C32 C31 140.4(5) . . . . ?
Mn2 N4 C32 C31 -25.8(6) . . . . ?
C30 C31 C32 N4 -163.9(5) . . . . ?
C41 C31 C32 N4 79.1(6) . . . . ?
C50 C31 C32 N4 -47.8(6) . . . . ?
C32 N4 C33 C34 175.4(5) . . . . ?
Mn2 N4 C33 C34 -19.6(8) . . . . ?
N4 C33 C34 C40 3.2(10) . . . . ?
N4 C33 C34 C35 -175.4(6) . . . . ?
C40 C34 C35 C36 -0.6(9) . . . . ?
C33 C34 C35 C36 178.1(6) . . . . ?
C34 C35 C36 C37 -1.6(10) . . . . ?
C35 C36 C37 C38 1.9(9) . . . . ?
C39 O7 C38 C37 -4.2(7) . . . . ?
Tb1 O7 C38 C37 -177.0(4) . . . . ?
C39 O7 C38 C40 174.6(4) . . . . ?
Tb1 O7 C38 C40 1.9(5) . . . . ?
C36 C37 C38 O7 178.6(5) . . . . ?
C36 C37 C38 C40 -0.1(8) . . . . ?
Mn2 O8 C40 C38 -172.5(3) . . . . ?
Tb1 O8 C40 C38 -0.2(6) . . . . ?
Mn2 O8 C40 C34 7.0(7) . . . . ?
Tb1 O8 C40 C34 179.3(4) . . . . ?
O7 C38 C40 O8 -1.3(6) . . . . ?
C37 C38 C40 O8 177.5(4) . . . . ?
O7 C38 C40 C34 179.2(4) . . . . ?
C37 C38 C40 C34 -2.0(7) . . . . ?
C35 C34 C40 O8 -177.2(5) . . . . ?
C33 C34 C40 O8 4.2(8) . . . . ?
C35 C34 C40 C38 2.3(7) . . . . ?
C33 C34 C40 C38 -176.3(5) . . . . ?
C42 N5 C41 C31 155.3(5) . . . . ?
Mn2 N5 C41 C31 -21.8(6) . . . . ?
C30 C31 C41 N5 -166.2(5) . . . . ?
C50 C31 C41 N5 76.8(6) . . . . ?
C32 C31 C41 N5 -49.7(6) . . . . ?
C41 N5 C42 C43 175.7(5) . . . . ?
Mn2 N5 C42 C43 -7.6(8) . . . . ?
N5 C42 C43 C49 5.2(8) . . . . ?
N5 C42 C43 C44 -170.9(5) . . . . ?
C49 C43 C44 C45 1.3(8) . . . . ?
C42 C43 C44 C45 177.7(5) . . . . ?
C43 C44 C45 C46 0.0(8) . . . . ?
C44 C45 C46 C47 0.1(8) . . . . ?
C48 O9 C47 C46 0.1(7) . . . . ?
Tb1 O9 C47 C46 166.5(4) . . . . ?
C48 O9 C47 C49 -178.6(4) . . . . ?
Tb1 O9 C47 C49 -12.2(5) . . . . ?
C45 C46 C47 O9 179.8(5) . . . . ?
C45 C46 C47 C49 -1.6(7) . . . . ?
Mn2 O10 C49 C47 176.3(3) . . . . ?
Tb1 O10 C49 C47 13.9(6) . . . . ?
Mn2 O10 C49 C43 -3.0(6) . . . . ?
Tb1 O10 C49 C43 -165.4(3) . . . . ?
O9 C47 C49 O10 2.3(6) . . . . ?
C46 C47 C49 O10 -176.4(4) . . . . ?
O9 C47 C49 C43 -178.4(4) . . . . ?
C46 C47 C49 C43 2.9(7) . . . . ?
C44 C43 C49 O10 176.6(4) . . . . ?
C42 C43 C49 O10 0.6(7) . . . . ?
C44 C43 C49 C47 -2.7(7) . . . . ?
C42 C43 C49 C47 -178.7(5) . . . . ?
C51 N6 C50 C31 140.2(5) . . . . ?
Mn2 N6 C50 C31 -27.1(6) . . . . ?
C30 C31 C50 N6 -163.9(5) . . . . ?
C41 C31 C50 N6 -46.5(6) . . . . ?
C32 C31 C50 N6 80.2(6) . . . . ?
C50 N6 C51 C52 175.3(5) . . . . ?
Mn2 N6 C51 C52 -18.7(8) . . . . ?
N6 C51 C52 C53 -176.2(5) . . . . ?
N6 C51 C52 C58 2.2(8) . . . . ?
C58 C52 C53 C54 -1.7(8) . . . . ?
C51 C52 C53 C54 176.8(5) . . . . ?
C52 C53 C54 C55 -0.8(9) . . . . ?
C53 C54 C55 C56 1.7(8) . . . . ?
C57 O11 C56 C55 -3.3(7) . . . . ?
C57 O11 C56 C58 176.2(4) . . . . ?
C54 C55 C56 O11 179.4(5) . . . . ?
C54 C55 C56 C58 -0.1(7) . . . . ?
Mn2 O12 C58 C52 6.5(7) . . . . ?
Tb1 O12 C58 C52 178.2(3) . . . . ?
Mn2 O12 C58 C56 -173.3(3) . . . . ?
Tb1 O12 C58 C56 -1.6(6) . . . . ?
C53 C52 C58 O12 -176.7(4) . . . . ?
C51 C52 C58 O12 5.0(7) . . . . ?
C53 C52 C58 C56 3.1(7) . . . . ?
C51 C52 C58 C56 -175.3(4) . . . . ?
O11 C56 C58 O12 -2.0(6) . . . . ?
C55 C56 C58 O12 177.5(4) . . . . ?
O11 C56 C58 C52 178.2(4) . . . . ?
C55 C56 C58 C52 -2.3(7) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_160202a
_database_code_depnum_ccdc_archive 'CCDC 2303370'
loop_
_audit_author_name
_audit_author_address
'Kazuma Takahara'
;Okayama University
Japan
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C60 H64 Cl4 N7 O15 Tb Zn2'
_chemical_formula_moiety         'C60 H64 Cl4 N7 O15 Tb Zn2'
_chemical_formula_weight         1554.70
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.2744(6)
_cell_length_b                   15.3918(5)
_cell_length_c                   26.2915(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     6181.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45332
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.56
_cell_measurement_temperature    188
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.500
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3144.00
_exptl_absorpt_coefficient_mu    2.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.100
_exptl_absorpt_correction_T_max  0.342

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      188
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            61320
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         3.064
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14129
_reflns_number_gt                13491
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.995

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0292
_refine_ls_R_factor_gt           0.0273
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0624
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14129
_refine_ls_number_parameters     810
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0308P)²+1.2502P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.002
_refine_diff_density_max         1.35
_refine_diff_density_min         -0.93
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 5721 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.003(3)

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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
Cl Cl 0.1484 0.1585
;
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)
;
Tb Tb -0.1723 4.1537
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.19159(2) 0.36796(2) 0.64719(2) 0.02434(5) Uani 1 1 d . . . . .
Zn1 Zn 0.26791(3) 0.18634(3) 0.70029(2) 0.02344(10) Uani 1 1 d . . . . .
Zn2 Zn 0.11039(3) 0.54871(3) 0.59523(2) 0.02425(10) Uani 1 1 d . . . . .
Cl1 Cl 0.27549(12) 0.86797(12) 0.59918(6) 0.0746(4) Uani 1 1 d . . . . .
Cl2 Cl 0.37827(13) 1.00639(10) 0.55311(6) 0.0665(4) Uani 1 1 d . . . . .
Cl3 Cl 0.04892(15) 0.62056(18) 0.37863(7) 0.0985(7) Uani 1 1 d . . . . .
Cl4 Cl -0.0422(2) 0.74871(18) 0.31954(10) 0.1325(11) Uani 1 1 d . . . . .
O1 O 0.07603(19) 0.28423(17) 0.57242(10) 0.0269(6) Uani 1 1 d . . . . .
O2 O 0.17236(16) 0.21358(16) 0.64336(10) 0.0236(5) Uani 1 1 d . . . . .
O3 O 0.1112(2) 0.43853(18) 0.73834(10) 0.0306(6) Uani 1 1 d . . . . .
O4 O 0.20162(18) 0.29665(17) 0.72785(9) 0.0255(6) Uani 1 1 d . . . . .
O5 O 0.35761(19) 0.43474(19) 0.61351(11) 0.0323(7) Uani 1 1 d . . . . .
O6 O 0.32408(17) 0.28827(17) 0.65794(9) 0.0251(6) Uani 1 1 d . . . . .
O7 O 0.3044(2) 0.44942(18) 0.71933(10) 0.0319(6) Uani 1 1 d . . . . .
O8 O 0.19826(19) 0.52278(16) 0.65533(9) 0.0256(6) Uani 1 1 d . . . . .
O9 O 0.02502(18) 0.29996(17) 0.68353(11) 0.0282(6) Uani 1 1 d . . . . .
O10 O 0.05403(17) 0.44103(17) 0.63201(10) 0.0246(6) Uani 1 1 d . . . . .
O11 O 0.26002(19) 0.29250(17) 0.55446(10) 0.0280(6) Uani 1 1 d . . . . .
O12 O 0.18730(19) 0.44318(16) 0.56867(9) 0.0254(5) Uani 1 1 d . . . . .
O13 O 0.2166(3) 0.8591(3) 0.44552(14) 0.0540(9) Uani 1 1 d . . . . .
O14 O 0.0915(3) 0.8922(3) 0.41245(14) 0.0615(11) Uani 1 1 d . . . . .
O15 O 0.1555(3) 0.9804(3) 0.46286(16) 0.0628(11) Uani 1 1 d . . . . .
N1 N 0.2043(2) 0.0630(2) 0.70505(12) 0.0291(7) Uani 1 1 d . . . . .
N2 N 0.3050(3) 0.1659(2) 0.77693(12) 0.0312(7) Uani 1 1 d . . . . .
N3 N 0.3807(2) 0.1145(2) 0.67953(12) 0.0275(7) Uani 1 1 d . . . . .
N4 N 0.1003(3) 0.6746(2) 0.62944(13) 0.0313(8) Uani 1 1 d . . . . .
N5 N -0.0167(2) 0.5715(2) 0.56616(13) 0.0304(8) Uani 1 1 d . . . . .
N6 N 0.1542(3) 0.6118(2) 0.52864(13) 0.0304(8) Uani 1 1 d . . . . .
N7 N 0.1542(3) 0.9103(3) 0.44054(14) 0.0378(9) Uani 1 1 d . . . . .
C1 C 0.3740(3) -0.0698(3) 0.77502(19) 0.0433(12) Uani 1 1 d . . . . .
H1A H 0.3378 -0.0848 0.8045 0.052 Uiso 1 1 calc R U . . .
H1B H 0.4346 -0.0606 0.7860 0.052 Uiso 1 1 calc R U . . .
H1C H 0.3720 -0.1173 0.7502 0.052 Uiso 1 1 calc R U . . .
C2 C 0.3389(3) 0.0136(3) 0.75044(16) 0.0316(9) Uani 1 1 d . . . . .
C3 C 0.2398(3) 0.0044(3) 0.74364(17) 0.0357(10) Uani 1 1 d . . . . .
H3A H 0.2261 -0.0563 0.7339 0.043 Uiso 1 1 calc R U . . .
H3B H 0.2106 0.0163 0.7765 0.043 Uiso 1 1 calc R U . . .
C4 C 0.1538(3) 0.0295(3) 0.67162(16) 0.0294(9) Uani 1 1 d . . . . .
H4 H 0.1433 -0.0311 0.6748 0.035 Uiso 1 1 calc R U . . .
C5 C 0.1106(3) 0.0724(2) 0.62966(15) 0.0253(8) Uani 1 1 d . . . . .
C6 C 0.0552(3) 0.0206(3) 0.59906(17) 0.0316(9) Uani 1 1 d . . . . .
H6 H 0.0505 -0.0398 0.6060 0.038 Uiso 1 1 calc R U . . .
C7 C 0.0086(3) 0.0551(3) 0.55998(17) 0.0370(10) Uani 1 1 d . . . . .
H7 H -0.0275 0.0187 0.5396 0.044 Uiso 1 1 calc R U . . .
C8 C 0.0136(3) 0.1441(3) 0.54968(16) 0.0328(9) Uani 1 1 d . . . . .
H8 H -0.0201 0.1686 0.5229 0.039 Uiso 1 1 calc R U . . .
C9 C 0.0675(3) 0.1961(3) 0.57844(14) 0.0247(8) Uani 1 1 d . . . . .
C10 C 0.0258(3) 0.3227(3) 0.53227(15) 0.0329(9) Uani 1 1 d . . . . .
H10A H -0.0365 0.3109 0.5378 0.039 Uiso 1 1 calc R U . . .
H10B H 0.0441 0.2980 0.4996 0.039 Uiso 1 1 calc R U . . .
H10C H 0.0356 0.3857 0.5320 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1197(3) 0.1622(2) 0.61853(14) 0.0223(8) Uani 1 1 d . . . . .
C12 C 0.3613(3) 0.0895(3) 0.78554(16) 0.0383(11) Uani 1 1 d . . . . .
H12A H 0.3551 0.0705 0.8213 0.046 Uiso 1 1 calc R U . . .
H12B H 0.4231 0.1063 0.7801 0.046 Uiso 1 1 calc R U . . .
C13 C 0.2722(3) 0.2014(3) 0.81632(15) 0.0335(9) Uani 1 1 d . . . . .
H13 H 0.2861 0.1752 0.8481 0.040 Uiso 1 1 calc R U . . .
C14 C 0.2158(3) 0.2775(3) 0.81805(15) 0.0295(9) Uani 1 1 d . . . . .
C15 C 0.1949(3) 0.3088(3) 0.86736(14) 0.0339(9) Uani 1 1 d . . . . .
H15 H 0.2143 0.2779 0.8966 0.041 Uiso 1 1 calc R U . . .
C16 C 0.1472(3) 0.3827(3) 0.87300(16) 0.0367(10) Uani 1 1 d . . . . .
H16 H 0.1336 0.4032 0.9062 0.044 Uiso 1 1 calc R U . . .
C17 C 0.1181(3) 0.4286(3) 0.83069(16) 0.0354(10) Uani 1 1 d . . . . .
H17 H 0.0855 0.4807 0.8351 0.043 Uiso 1 1 calc R U . . .
C18 C 0.1365(3) 0.3988(3) 0.78246(15) 0.0288(9) Uani 1 1 d . . . . .
C19 C 0.0542(3) 0.5108(3) 0.74278(18) 0.0379(10) Uani 1 1 d . . . . .
H19A H 0.0817 0.5553 0.7641 0.046 Uiso 1 1 calc R U . . .
H19B H -0.0010 0.4922 0.7584 0.046 Uiso 1 1 calc R U . . .
H19C H 0.0425 0.5348 0.7089 0.046 Uiso 1 1 calc R U . . .
C20 C 0.1855(3) 0.3212(2) 0.77481(13) 0.0251(7) Uani 1 1 d . . . . .
C21 C 0.3844(3) 0.0245(3) 0.69816(16) 0.0325(9) Uani 1 1 d . . . . .
H21A H 0.4464 0.0065 0.7012 0.039 Uiso 1 1 calc R U . . .
H21B H 0.3559 -0.0142 0.6731 0.039 Uiso 1 1 calc R U . . .
C22 C 0.4504(3) 0.1436(3) 0.65783(14) 0.0296(9) Uani 1 1 d . . . . .
H22 H 0.4981 0.1042 0.6557 0.035 Uiso 1 1 calc R U . . .
C23 C 0.4649(3) 0.2291(3) 0.63622(14) 0.0277(9) Uani 1 1 d . . . . .
C24 C 0.5467(3) 0.2432(3) 0.61254(16) 0.0355(10) Uani 1 1 d . . . . .
H24 H 0.5888 0.1978 0.6120 0.043 Uiso 1 1 calc R U . . .
C25 C 0.5662(3) 0.3211(3) 0.59034(16) 0.0354(10) Uani 1 1 d . . . . .
H25 H 0.6216 0.3295 0.5747 0.042 Uiso 1 1 calc R U . . .
C26 C 0.5047(3) 0.3884(3) 0.59067(15) 0.0329(9) Uani 1 1 d . . . . .
H26 H 0.5186 0.4429 0.5758 0.040 Uiso 1 1 calc R U . . .
C27 C 0.4242(3) 0.3754(3) 0.61252(14) 0.0278(8) Uani 1 1 d . . . . .
C28 C 0.3762(3) 0.5171(3) 0.5912(2) 0.0413(11) Uani 1 1 d . . . . .
H28A H 0.3950 0.5089 0.5559 0.050 Uiso 1 1 calc R U . . .
H28B H 0.4230 0.5458 0.6104 0.050 Uiso 1 1 calc R U . . .
H28C H 0.3234 0.5533 0.5919 0.050 Uiso 1 1 calc R U . . .
C29 C 0.4019(3) 0.2956(3) 0.63685(13) 0.0250(8) Uani 1 1 d . . . . .
C30 C 0.0036(4) 0.8054(3) 0.52127(18) 0.0464(13) Uani 1 1 d . . . . .
H30A H -0.0514 0.8225 0.5377 0.056 Uiso 1 1 calc R U . . .
H30B H -0.0068 0.7957 0.4849 0.056 Uiso 1 1 calc R U . . .
H30C H 0.0471 0.8516 0.5256 0.056 Uiso 1 1 calc R U . . .
C31 C 0.0377(3) 0.7210(3) 0.54572(16) 0.0337(10) Uani 1 1 d . . . . .
C32 C 0.0406(4) 0.7351(3) 0.60395(17) 0.0387(11) Uani 1 1 d . . . . .
H32A H 0.0594 0.7954 0.6111 0.046 Uiso 1 1 calc R U . . .
H32B H -0.0191 0.7275 0.6180 0.046 Uiso 1 1 calc R U . . .
C33 C 0.1492(3) 0.7062(3) 0.66437(16) 0.0327(10) Uani 1 1 d . . . . .
H33 H 0.1436 0.7669 0.6700 0.039 Uiso 1 1 calc R U . . .
C34 C 0.2115(3) 0.6621(3) 0.69619(15) 0.0310(10) Uani 1 1 d . . . . .
C35 C 0.2516(3) 0.7105(3) 0.73470(17) 0.0391(11) Uani 1 1 d . . . . .
H35 H 0.2385 0.7706 0.7375 0.047 Uiso 1 1 calc R U . . .
C36 C 0.3087(4) 0.6744(3) 0.76835(17) 0.0484(12) Uani 1 1 d . . . . .
H36 H 0.3350 0.7088 0.7941 0.058 Uiso 1 1 calc R U . . .
C37 C 0.3284(3) 0.5851(3) 0.76445(17) 0.0391(11) Uani 1 1 d . . . . .
H37 H 0.3676 0.5588 0.7879 0.047 Uiso 1 1 calc R U . . .
C38 C 0.2906(3) 0.5365(3) 0.72664(15) 0.0292(9) Uani 1 1 d . . . . .
C39 C 0.3667(3) 0.4092(3) 0.75133(18) 0.0391(11) Uani 1 1 d . . . . .
H39A H 0.3463 0.4114 0.7866 0.047 Uiso 1 1 calc R U . . .
H39B H 0.4228 0.4398 0.7485 0.047 Uiso 1 1 calc R U . . .
H39C H 0.3744 0.3485 0.7410 0.047 Uiso 1 1 calc R U . . .
C40 C 0.2316(3) 0.5727(3) 0.69074(14) 0.0259(8) Uani 1 1 d . . . . .
C41 C -0.0258(3) 0.6481(3) 0.53223(16) 0.0355(10) Uani 1 1 d . . . . .
H41A H -0.0865 0.6704 0.5345 0.043 Uiso 1 1 calc R U . . .
H41B H -0.0154 0.6298 0.4966 0.043 Uiso 1 1 calc R U . . .
C42 C -0.0879(3) 0.5343(3) 0.57864(16) 0.0312(9) Uani 1 1 d . . . . .
H42 H -0.1404 0.5602 0.5665 0.037 Uiso 1 1 calc R U . . .
C43 C -0.0979(3) 0.4563(3) 0.60952(15) 0.0284(8) Uani 1 1 d . . . . .
C44 C -0.1826(3) 0.4211(3) 0.61223(15) 0.0328(9) Uani 1 1 d . . . . .
H44 H -0.2295 0.4504 0.5959 0.039 Uiso 1 1 calc R U . . .
C45 C -0.1989(3) 0.3461(3) 0.63778(16) 0.0342(9) Uani 1 1 d . . . . .
H45 H -0.2564 0.3226 0.6387 0.041 Uiso 1 1 calc R U . . .
C46 C -0.1297(3) 0.3034(3) 0.66292(16) 0.0306(9) Uani 1 1 d . . . . .
H46 H -0.1407 0.2513 0.6812 0.037 Uiso 1 1 calc R U . . .
C47 C -0.0468(3) 0.3368(2) 0.66110(14) 0.0247(8) Uani 1 1 d . . . . .
C48 C 0.0094(3) 0.2264(3) 0.71490(17) 0.0354(10) Uani 1 1 d . . . . .
H48A H -0.0180 0.1804 0.6947 0.042 Uiso 1 1 calc R U . . .
H48B H -0.0296 0.2428 0.7429 0.042 Uiso 1 1 calc R U . . .
H48C H 0.0651 0.2054 0.7288 0.042 Uiso 1 1 calc R U . . .
C49 C -0.0273(2) 0.4146(2) 0.63373(14) 0.0227(8) Uani 1 1 d . . . . .
C50 C 0.1297(3) 0.7038(3) 0.52453(17) 0.0368(11) Uani 1 1 d . . . . .
H50A H 0.1317 0.7216 0.4884 0.044 Uiso 1 1 calc R U . . .
H50B H 0.1727 0.7395 0.5434 0.044 Uiso 1 1 calc R U . . .
C51 C 0.1810(3) 0.5743(3) 0.48808(15) 0.0300(9) Uani 1 1 d . . . . .
H51 H 0.1838 0.6096 0.4585 0.036 Uiso 1 1 calc R U . . .
C52 C 0.2076(3) 0.4850(3) 0.48181(15) 0.0282(9) Uani 1 1 d . . . . .
C53 C 0.2314(3) 0.4586(3) 0.43216(15) 0.0342(9) Uani 1 1 d . . . . .
H53 H 0.2258 0.4984 0.4048 0.041 Uiso 1 1 calc R U . . .
C54 C 0.2624(3) 0.3768(3) 0.42288(15) 0.0353(10) Uani 1 1 d . . . . .
H54 H 0.2763 0.3595 0.3891 0.042 Uiso 1 1 calc R U . . .
C55 C 0.2736(3) 0.3191(3) 0.46306(15) 0.0300(9) Uani 1 1 d . . . . .
H55 H 0.2971 0.2629 0.4569 0.036 Uiso 1 1 calc R U . . .
C56 C 0.2506(3) 0.3431(3) 0.51194(15) 0.0257(8) Uani 1 1 d . . . . .
C57 C 0.2922(3) 0.2061(3) 0.54653(16) 0.0319(9) Uani 1 1 d . . . . .
H57A H 0.3500 0.2088 0.5305 0.038 Uiso 1 1 calc R U . . .
H57B H 0.2517 0.1743 0.5244 0.038 Uiso 1 1 calc R U . . .
H57C H 0.2969 0.1762 0.5793 0.038 Uiso 1 1 calc R U . . .
C58 C 0.2141(3) 0.4260(3) 0.52222(14) 0.0247(8) Uani 1 1 d . . . . .
C59 C 0.2777(4) 0.9523(5) 0.5550(2) 0.081(2) Uani 1 1 d . . . . .
H59A H 0.2311 0.9946 0.5636 0.098 Uiso 1 1 calc R U . . .
H59B H 0.2647 0.9286 0.5209 0.098 Uiso 1 1 calc R U . . .
C60 C 0.0001(7) 0.7215(6) 0.3783(3) 0.107(3) Uani 1 1 d . . . . .
H60A H 0.0439 0.7657 0.3884 0.129 Uiso 1 1 calc R U . . .
H60B H -0.0476 0.7223 0.4037 0.129 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O12 2.368(2) . ?
Tb1 O6 2.383(3) . ?
Tb1 O4 2.393(3) . ?
Tb1 O8 2.395(2) . ?
Tb1 O2 2.397(2) . ?
Tb1 O10 2.416(3) . ?
Tb1 O7 2.853(3) . ?
Tb1 O5 2.876(3) . ?
Tb1 O11 2.896(3) . ?
Tb1 O3 2.904(3) . ?
Tb1 O9 2.912(3) . ?
Tb1 Zn1 3.3352(5) . ?
Zn1 O4 2.106(3) . ?
Zn1 O6 2.107(3) . ?
Zn1 N2 2.116(3) . ?
Zn1 N3 2.119(3) . ?
Zn1 O2 2.132(3) . ?
Zn1 N1 2.136(3) . ?
Zn2 O10 2.103(3) . ?
Zn2 N6 2.111(3) . ?
Zn2 O8 2.111(3) . ?
Zn2 N5 2.116(4) . ?
Zn2 O12 2.123(3) . ?
Zn2 N4 2.142(3) . ?
Cl1 C59 1.742(7) . ?
Cl2 C59 1.748(8) . ?
Cl3 C60 1.723(11) . ?
Cl4 C60 1.725(9) . ?
O1 C9 1.373(5) . ?
O1 C10 1.433(5) . ?
O2 C11 1.304(4) . ?
O3 C18 1.367(5) . ?
O3 C19 1.417(5) . ?
O4 C20 1.314(4) . ?
O5 C27 1.367(5) . ?
O5 C28 1.426(5) . ?
O6 C29 1.316(5) . ?
O7 C38 1.370(5) . ?
O7 C39 1.414(5) . ?
O8 C40 1.310(4) . ?
O9 C47 1.369(5) . ?
O9 C48 1.420(5) . ?
O10 C49 1.309(5) . ?
O11 C56 1.370(5) . ?
O11 C57 1.433(5) . ?
O12 C58 1.315(4) . ?
O13 N7 1.244(5) . ?
O14 N7 1.242(5) . ?
O15 N7 1.228(5) . ?
N1 C4 1.278(6) . ?
N1 C3 1.462(5) . ?
N2 C13 1.273(5) . ?
N2 C12 1.474(5) . ?
N3 C22 1.288(5) . ?
N3 C21 1.470(5) . ?
N4 C33 1.280(6) . ?
N4 C32 1.466(6) . ?
N5 C42 1.273(6) . ?
N5 C41 1.485(5) . ?
N6 C51 1.280(5) . ?
N6 C50 1.468(5) . ?
C1 C2 1.534(6) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C12 1.528(7) . ?
C2 C3 1.531(7) . ?
C2 C21 1.550(6) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.445(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.414(6) . ?
C5 C11 1.419(5) . ?
C6 C7 1.358(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(5) . ?
C8 H8 0.9500 . ?
C9 C11 1.421(5) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.455(6) . ?
C13 H13 0.9500 . ?
C14 C20 1.400(6) . ?
C14 C15 1.420(5) . ?
C15 C16 1.359(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.391(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(6) . ?
C17 H17 0.9500 . ?
C18 C20 1.424(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.450(6) . ?
C22 H22 0.9500 . ?
C23 C29 1.405(6) . ?
C23 C24 1.412(6) . ?
C24 C25 1.366(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.399(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.372(6) . ?
C26 H26 0.9500 . ?
C27 C29 1.426(6) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.540(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C41 1.525(6) . ?
C31 C50 1.534(6) . ?
C31 C32 1.547(6) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.438(6) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(6) . ?
C34 C40 1.417(6) . ?
C35 C36 1.361(7) . ?
C35 H35 0.9500 . ?
C36 C37 1.410(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.372(6) . ?
C37 H37 0.9500 . ?
C38 C40 1.419(6) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.457(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.404(6) . ?
C43 C49 1.406(5) . ?
C44 C45 1.359(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.408(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.367(6) . ?
C46 H46 0.9500 . ?
C47 C49 1.428(5) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.443(6) . ?
C51 H51 0.9500 . ?
C52 C58 1.401(6) . ?
C52 C53 1.415(5) . ?
C53 C54 1.367(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.383(5) . ?
C55 H55 0.9500 . ?
C56 C58 1.418(5) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?

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
O12 Tb1 O6 112.24(9) . . ?
O12 Tb1 O4 177.17(10) . . ?
O6 Tb1 O4 66.70(9) . . ?
O12 Tb1 O8 65.96(8) . . ?
O6 Tb1 O8 117.73(9) . . ?
O4 Tb1 O8 111.99(8) . . ?
O12 Tb1 O2 116.41(9) . . ?
O6 Tb1 O2 66.34(9) . . ?
O4 Tb1 O2 65.81(9) . . ?
O8 Tb1 O2 174.67(9) . . ?
O12 Tb1 O10 66.70(9) . . ?
O6 Tb1 O10 175.94(9) . . ?
O4 Tb1 O10 114.55(9) . . ?
O8 Tb1 O10 65.71(9) . . ?
O2 Tb1 O10 110.36(9) . . ?
O12 Tb1 O7 112.43(9) . . ?
O6 Tb1 O7 68.56(8) . . ?
O4 Tb1 O7 64.76(9) . . ?
O8 Tb1 O7 58.50(8) . . ?
O2 Tb1 O7 122.53(8) . . ?
O10 Tb1 O7 115.50(9) . . ?
O12 Tb1 O5 65.24(9) . . ?
O6 Tb1 O5 58.11(9) . . ?
O4 Tb1 O5 112.35(9) . . ?
O8 Tb1 O5 68.55(9) . . ?
O2 Tb1 O5 116.71(8) . . ?
O10 Tb1 O5 123.34(8) . . ?
O7 Tb1 O5 60.99(9) . . ?
O12 Tb1 O11 58.13(8) . . ?
O6 Tb1 O11 65.60(8) . . ?
O4 Tb1 O11 122.62(8) . . ?
O8 Tb1 O11 117.33(8) . . ?
O2 Tb1 O11 67.12(8) . . ?
O10 Tb1 O11 111.19(8) . . ?
O7 Tb1 O11 121.20(9) . . ?
O5 Tb1 O11 64.27(8) . . ?
O12 Tb1 O3 121.67(8) . . ?
O6 Tb1 O3 116.99(8) . . ?
O4 Tb1 O3 57.80(8) . . ?
O8 Tb1 O3 64.66(8) . . ?
O2 Tb1 O3 110.71(9) . . ?
O10 Tb1 O3 66.07(9) . . ?
O7 Tb1 O3 62.77(9) . . ?
O5 Tb1 O3 119.56(9) . . ?
O11 Tb1 O3 176.01(9) . . ?
O12 Tb1 O9 115.95(9) . . ?
O6 Tb1 O9 121.20(8) . . ?
O4 Tb1 O9 66.44(9) . . ?
O8 Tb1 O9 111.44(9) . . ?
O2 Tb1 O9 63.28(8) . . ?
O10 Tb1 O9 57.44(8) . . ?
O7 Tb1 O9 117.88(8) . . ?
O5 Tb1 O9 178.75(9) . . ?
O11 Tb1 O9 116.57(8) . . ?
O3 Tb1 O9 59.61(8) . . ?
O12 Tb1 Zn1 141.67(6) . . ?
O6 Tb1 Zn1 38.94(6) . . ?
O4 Tb1 Zn1 38.93(6) . . ?
O8 Tb1 Zn1 141.42(6) . . ?
O2 Tb1 Zn1 39.58(6) . . ?
O10 Tb1 Zn1 139.74(6) . . ?
O7 Tb1 Zn1 83.05(6) . . ?
O5 Tb1 Zn1 96.90(6) . . ?
O11 Tb1 Zn1 83.69(5) . . ?
O3 Tb1 Zn1 96.65(6) . . ?
O9 Tb1 Zn1 82.34(5) . . ?
O4 Zn1 O6 77.13(10) . . ?
O4 Zn1 N2 85.46(12) . . ?
O6 Zn1 N2 120.32(13) . . ?
O4 Zn1 N3 154.23(12) . . ?
O6 Zn1 N3 85.49(12) . . ?
N2 Zn1 N3 87.14(13) . . ?
O4 Zn1 O2 75.75(10) . . ?
O6 Zn1 O2 76.19(10) . . ?
N2 Zn1 O2 151.73(13) . . ?
N3 Zn1 O2 118.58(11) . . ?
O4 Zn1 N1 118.55(12) . . ?
O6 Zn1 N1 151.40(12) . . ?
N2 Zn1 N1 86.22(13) . . ?
N3 Zn1 N1 85.47(13) . . ?
O2 Zn1 N1 84.53(11) . . ?
O4 Zn1 Tb1 45.58(7) . . ?
O6 Zn1 Tb1 45.32(7) . . ?
N2 Zn1 Tb1 128.06(9) . . ?
N3 Zn1 Tb1 127.87(9) . . ?
O2 Zn1 Tb1 45.74(7) . . ?
N1 Zn1 Tb1 127.63(9) . . ?
O10 Zn2 N6 150.88(12) . . ?
O10 Zn2 O8 76.53(10) . . ?
N6 Zn2 O8 120.42(13) . . ?
O10 Zn2 N5 85.49(12) . . ?
N6 Zn2 N5 85.10(14) . . ?
O8 Zn2 N5 152.26(12) . . ?
O10 Zn2 O12 76.98(10) . . ?
N6 Zn2 O12 84.48(12) . . ?
O8 Zn2 O12 75.51(10) . . ?
N5 Zn2 O12 121.06(12) . . ?
O10 Zn2 N4 119.38(12) . . ?
N6 Zn2 N4 87.41(13) . . ?
O8 Zn2 N4 84.39(12) . . ?
N5 Zn2 N4 86.31(14) . . ?
O12 Zn2 N4 150.47(13) . . ?
O10 Zn2 Tb1 46.14(7) . . ?
N6 Zn2 Tb1 127.23(10) . . ?
O8 Zn2 Tb1 45.58(7) . . ?
N5 Zn2 Tb1 128.84(10) . . ?
O12 Zn2 Tb1 44.87(7) . . ?
N4 Zn2 Tb1 127.50(9) . . ?
C9 O1 C10 116.3(3) . . ?
C11 O2 Zn1 130.9(2) . . ?
C11 O2 Tb1 134.3(2) . . ?
Zn1 O2 Tb1 94.68(9) . . ?
C18 O3 C19 117.1(3) . . ?
C18 O3 Tb1 114.4(2) . . ?
C19 O3 Tb1 128.4(2) . . ?
C20 O4 Zn1 130.2(2) . . ?
C20 O4 Tb1 133.5(2) . . ?
Zn1 O4 Tb1 95.49(9) . . ?
C27 O5 C28 116.0(3) . . ?
C27 O5 Tb1 115.0(2) . . ?
C28 O5 Tb1 128.3(3) . . ?
C29 O6 Zn1 130.8(2) . . ?
C29 O6 Tb1 132.3(2) . . ?
Zn1 O6 Tb1 95.75(10) . . ?
C38 O7 C39 116.7(3) . . ?
C38 O7 Tb1 115.5(2) . . ?
C39 O7 Tb1 127.6(2) . . ?
C40 O8 Zn2 131.9(2) . . ?
C40 O8 Tb1 131.6(2) . . ?
Zn2 O8 Tb1 95.40(9) . . ?
C47 O9 C48 116.5(3) . . ?
C47 O9 Tb1 114.2(2) . . ?
C48 O9 Tb1 128.6(2) . . ?
C49 O10 Zn2 130.5(2) . . ?
C49 O10 Tb1 132.5(2) . . ?
Zn2 O10 Tb1 94.98(10) . . ?
C56 O11 C57 116.4(3) . . ?
C56 O11 Tb1 114.9(2) . . ?
C57 O11 Tb1 128.2(2) . . ?
C58 O12 Zn2 129.2(2) . . ?
C58 O12 Tb1 134.6(2) . . ?
Zn2 O12 Tb1 95.89(9) . . ?
C4 N1 C3 116.9(4) . . ?
C4 N1 Zn1 126.4(3) . . ?
C3 N1 Zn1 114.9(3) . . ?
C13 N2 C12 116.5(3) . . ?
C13 N2 Zn1 127.3(3) . . ?
C12 N2 Zn1 114.9(2) . . ?
C22 N3 C21 116.3(4) . . ?
C22 N3 Zn1 127.2(3) . . ?
C21 N3 Zn1 115.9(3) . . ?
C33 N4 C32 116.7(4) . . ?
C33 N4 Zn2 127.1(3) . . ?
C32 N4 Zn2 115.3(3) . . ?
C42 N5 C41 115.6(4) . . ?
C42 N5 Zn2 128.0(3) . . ?
C41 N5 Zn2 115.8(3) . . ?
C51 N6 C50 117.0(3) . . ?
C51 N6 Zn2 125.8(3) . . ?
C50 N6 Zn2 115.1(3) . . ?
O15 N7 O14 119.5(5) . . ?
O15 N7 O13 119.7(4) . . ?
O14 N7 O13 120.8(4) . . ?
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 111.3(4) . . ?
C12 C2 C1 107.9(4) . . ?
C3 C2 C1 108.5(4) . . ?
C12 C2 C21 110.6(4) . . ?
C3 C2 C21 110.5(4) . . ?
C1 C2 C21 107.9(4) . . ?
N1 C3 C2 112.9(4) . . ?
N1 C3 H3A 109.0 . . ?
C2 C3 H3A 109.0 . . ?
N1 C3 H3B 109.0 . . ?
C2 C3 H3B 109.0 . . ?
H3A C3 H3B 107.8 . . ?
N1 C4 C5 128.1(4) . . ?
N1 C4 H4 116.0 . . ?
C5 C4 H4 116.0 . . ?
C6 C5 C11 119.4(4) . . ?
C6 C5 C4 116.7(4) . . ?
C11 C5 C4 123.9(4) . . ?
C7 C6 C5 121.6(4) . . ?
C7 C6 H6 119.2 . . ?
C5 C6 H6 119.2 . . ?
C6 C7 C8 120.0(4) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 119.8(4) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
O1 C9 C8 124.7(4) . . ?
O1 C9 C11 113.3(3) . . ?
C8 C9 C11 122.0(4) . . ?
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 C5 123.2(4) . . ?
O2 C11 C9 119.7(3) . . ?
C5 C11 C9 117.1(3) . . ?
N2 C12 C2 112.8(3) . . ?
N2 C12 H12A 109.0 . . ?
C2 C12 H12A 109.0 . . ?
N2 C12 H12B 109.0 . . ?
C2 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
N2 C13 C14 127.1(4) . . ?
N2 C13 H13 116.4 . . ?
C14 C13 H13 116.4 . . ?
C20 C14 C15 120.3(4) . . ?
C20 C14 C13 123.9(4) . . ?
C15 C14 C13 115.8(4) . . ?
C16 C15 C14 120.3(4) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C18 C17 C16 120.1(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O3 C18 C17 125.0(4) . . ?
O3 C18 C20 113.8(3) . . ?
C17 C18 C20 121.1(4) . . ?
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 124.3(4) . . ?
O4 C20 C18 118.2(3) . . ?
C14 C20 C18 117.5(3) . . ?
N3 C21 C2 112.3(3) . . ?
N3 C21 H21A 109.1 . . ?
C2 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
C2 C21 H21B 109.1 . . ?
H21A C21 H21B 107.9 . . ?
N3 C22 C23 128.0(4) . . ?
N3 C22 H22 116.0 . . ?
C23 C22 H22 116.0 . . ?
C29 C23 C24 119.9(4) . . ?
C29 C23 C22 123.4(4) . . ?
C24 C23 C22 116.6(4) . . ?
C25 C24 C23 121.1(4) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 120.0(4) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 119.8(4) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
O5 C27 C26 125.3(4) . . ?
O5 C27 C29 113.0(3) . . ?
C26 C27 C29 121.8(4) . . ?
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 124.2(4) . . ?
O6 C29 C27 118.5(3) . . ?
C23 C29 C27 117.3(4) . . ?
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 . . ?
C41 C31 C50 111.8(4) . . ?
C41 C31 C30 107.9(4) . . ?
C50 C31 C30 107.7(4) . . ?
C41 C31 C32 110.5(4) . . ?
C50 C31 C32 111.0(4) . . ?
C30 C31 C32 107.8(4) . . ?
N4 C32 C31 112.4(3) . . ?
N4 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
N4 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.9 . . ?
N4 C33 C34 128.6(4) . . ?
N4 C33 H33 115.7 . . ?
C34 C33 H33 115.7 . . ?
C35 C34 C40 119.7(4) . . ?
C35 C34 C33 117.3(4) . . ?
C40 C34 C33 122.9(4) . . ?
C36 C35 C34 122.3(4) . . ?
C36 C35 H35 118.9 . . ?
C34 C35 H35 118.9 . . ?
C35 C36 C37 119.2(4) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C38 C37 C36 119.6(5) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
O7 C38 C37 124.8(4) . . ?
O7 C38 C40 112.9(3) . . ?
C37 C38 C40 122.3(4) . . ?
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 123.9(4) . . ?
O8 C40 C38 119.3(3) . . ?
C34 C40 C38 116.8(4) . . ?
N5 C41 C31 112.6(4) . . ?
N5 C41 H41A 109.1 . . ?
C31 C41 H41A 109.1 . . ?
N5 C41 H41B 109.1 . . ?
C31 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
N5 C42 C43 127.1(4) . . ?
N5 C42 H42 116.4 . . ?
C43 C42 H42 116.4 . . ?
C44 C43 C49 120.4(4) . . ?
C44 C43 C42 116.2(4) . . ?
C49 C43 C42 123.3(4) . . ?
C45 C44 C43 121.4(4) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 119.4(4) . . ?
C44 C45 H45 120.3 . . ?
C46 C45 H45 120.3 . . ?
C47 C46 C45 120.2(4) . . ?
C47 C46 H46 119.9 . . ?
C45 C46 H46 119.9 . . ?
C46 C47 O9 124.9(4) . . ?
C46 C47 C49 121.7(4) . . ?
O9 C47 C49 113.4(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 C43 124.7(3) . . ?
O10 C49 C47 118.4(3) . . ?
C43 C49 C47 116.8(4) . . ?
N6 C50 C31 111.9(4) . . ?
N6 C50 H50A 109.2 . . ?
C31 C50 H50A 109.2 . . ?
N6 C50 H50B 109.2 . . ?
C31 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
N6 C51 C52 127.9(4) . . ?
N6 C51 H51 116.0 . . ?
C52 C51 H51 116.0 . . ?
C58 C52 C53 119.7(4) . . ?
C58 C52 C51 123.4(3) . . ?
C53 C52 C51 116.8(4) . . ?
C54 C53 C52 121.2(4) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 119.7(4) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C56 C55 C54 120.3(4) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
O11 C56 C55 125.4(4) . . ?
O11 C56 C58 113.4(3) . . ?
C55 C56 C58 121.2(4) . . ?
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 C52 123.5(3) . . ?
O12 C58 C56 118.7(3) . . ?
C52 C58 C56 117.8(3) . . ?
Cl1 C59 Cl2 113.0(3) . . ?
Cl1 C59 H59A 109.0 . . ?
Cl2 C59 H59A 109.0 . . ?
Cl1 C59 H59B 109.0 . . ?
Cl2 C59 H59B 109.0 . . ?
H59A C59 H59B 107.8 . . ?
Cl3 C60 Cl4 112.7(5) . . ?
Cl3 C60 H60A 109.0 . . ?
Cl4 C60 H60A 109.0 . . ?
Cl3 C60 H60B 109.0 . . ?
Cl4 C60 H60B 109.0 . . ?
H60A C60 H60B 107.8 . . ?

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 131.0(4) . . . . ?
Zn1 N1 C3 C2 -34.4(5) . . . . ?
C12 C2 C3 N1 82.5(5) . . . . ?
C1 C2 C3 N1 -158.9(4) . . . . ?
C21 C2 C3 N1 -40.8(5) . . . . ?
C3 N1 C4 C5 -179.9(4) . . . . ?
Zn1 N1 C4 C5 -16.4(6) . . . . ?
N1 C4 C5 C6 -177.8(4) . . . . ?
N1 C4 C5 C11 1.1(7) . . . . ?
C11 C5 C6 C7 -1.8(6) . . . . ?
C4 C5 C6 C7 177.2(4) . . . . ?
C5 C6 C7 C8 -1.0(7) . . . . ?
C6 C7 C8 C9 1.6(7) . . . . ?
C10 O1 C9 C8 -1.4(6) . . . . ?
C10 O1 C9 C11 179.4(3) . . . . ?
C7 C8 C9 O1 -178.5(4) . . . . ?
C7 C8 C9 C11 0.7(6) . . . . ?
Zn1 O2 C11 C5 6.7(5) . . . . ?
Tb1 O2 C11 C5 -168.2(3) . . . . ?
Zn1 O2 C11 C9 -173.8(3) . . . . ?
Tb1 O2 C11 C9 11.2(5) . . . . ?
C6 C5 C11 O2 -176.8(4) . . . . ?
C4 C5 C11 O2 4.4(6) . . . . ?
C6 C5 C11 C9 3.8(5) . . . . ?
C4 C5 C11 C9 -175.1(4) . . . . ?
O1 C9 C11 O2 -3.5(5) . . . . ?
C8 C9 C11 O2 177.2(4) . . . . ?
O1 C9 C11 C5 176.0(3) . . . . ?
C8 C9 C11 C5 -3.3(6) . . . . ?
C13 N2 C12 C2 132.6(4) . . . . ?
Zn1 N2 C12 C2 -35.1(5) . . . . ?
C3 C2 C12 N2 -39.7(5) . . . . ?
C1 C2 C12 N2 -158.6(4) . . . . ?
C21 C2 C12 N2 83.6(5) . . . . ?
C12 N2 C13 C14 179.2(4) . . . . ?
Zn1 N2 C13 C14 -14.8(7) . . . . ?
N2 C13 C14 C20 3.3(7) . . . . ?
N2 C13 C14 C15 -174.2(5) . . . . ?
C20 C14 C15 C16 -1.8(7) . . . . ?
C13 C14 C15 C16 175.9(4) . . . . ?
C14 C15 C16 C17 0.1(7) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C19 O3 C18 C17 -6.8(6) . . . . ?
Tb1 O3 C18 C17 169.6(3) . . . . ?
C19 O3 C18 C20 173.3(4) . . . . ?
Tb1 O3 C18 C20 -10.2(4) . . . . ?
C16 C17 C18 O3 179.9(4) . . . . ?
C16 C17 C18 C20 -0.2(7) . . . . ?
Zn1 O4 C20 C14 3.9(6) . . . . ?
Tb1 O4 C20 C14 -163.2(3) . . . . ?
Zn1 O4 C20 C18 -178.3(3) . . . . ?
Tb1 O4 C20 C18 14.6(5) . . . . ?
C15 C14 C20 O4 -179.9(4) . . . . ?
C13 C14 C20 O4 2.7(7) . . . . ?
C15 C14 C20 C18 2.4(6) . . . . ?
C13 C14 C20 C18 -175.1(4) . . . . ?
O3 C18 C20 O4 0.6(5) . . . . ?
C17 C18 C20 O4 -179.3(4) . . . . ?
O3 C18 C20 C14 178.5(4) . . . . ?
C17 C18 C20 C14 -1.4(6) . . . . ?
C22 N3 C21 C2 139.8(4) . . . . ?
Zn1 N3 C21 C2 -32.3(4) . . . . ?
C12 C2 C21 N3 -41.9(5) . . . . ?
C3 C2 C21 N3 81.8(5) . . . . ?
C1 C2 C21 N3 -159.7(4) . . . . ?
C21 N3 C22 C23 -179.9(4) . . . . ?
Zn1 N3 C22 C23 -8.9(6) . . . . ?
N3 C22 C23 C29 1.1(6) . . . . ?
N3 C22 C23 C24 -177.3(4) . . . . ?
C29 C23 C24 C25 0.5(6) . . . . ?
C22 C23 C24 C25 179.0(4) . . . . ?
C23 C24 C25 C26 -0.2(7) . . . . ?
C24 C25 C26 C27 -1.2(6) . . . . ?
C28 O5 C27 C26 -2.1(6) . . . . ?
Tb1 O5 C27 C26 169.4(3) . . . . ?
C28 O5 C27 C29 178.2(4) . . . . ?
Tb1 O5 C27 C29 -10.4(4) . . . . ?
C25 C26 C27 O5 -177.4(4) . . . . ?
C25 C26 C27 C29 2.3(6) . . . . ?
Zn1 O6 C29 C23 4.2(5) . . . . ?
Tb1 O6 C29 C23 -160.6(3) . . . . ?
Zn1 O6 C29 C27 -176.4(2) . . . . ?
Tb1 O6 C29 C27 18.7(5) . . . . ?
C24 C23 C29 O6 179.9(4) . . . . ?
C22 C23 C29 O6 1.6(6) . . . . ?
C24 C23 C29 C27 0.6(6) . . . . ?
C22 C23 C29 C27 -177.8(4) . . . . ?
O5 C27 C29 O6 -1.7(5) . . . . ?
C26 C27 C29 O6 178.6(3) . . . . ?
O5 C27 C29 C23 177.7(3) . . . . ?
C26 C27 C29 C23 -2.0(6) . . . . ?
C33 N4 C32 C31 137.5(4) . . . . ?
Zn2 N4 C32 C31 -32.8(5) . . . . ?
C41 C31 C32 N4 83.5(5) . . . . ?
C50 C31 C32 N4 -41.1(5) . . . . ?
C30 C31 C32 N4 -158.8(4) . . . . ?
C32 N4 C33 C34 178.2(4) . . . . ?
Zn2 N4 C33 C34 -12.9(7) . . . . ?
N4 C33 C34 C35 -174.7(4) . . . . ?
N4 C33 C34 C40 3.8(7) . . . . ?
C40 C34 C35 C36 -1.4(7) . . . . ?
C33 C34 C35 C36 177.1(5) . . . . ?
C34 C35 C36 C37 0.0(8) . . . . ?
C35 C36 C37 C38 0.7(8) . . . . ?
C39 O7 C38 C37 -4.4(6) . . . . ?
Tb1 O7 C38 C37 170.1(4) . . . . ?
C39 O7 C38 C40 176.0(4) . . . . ?
Tb1 O7 C38 C40 -9.6(4) . . . . ?
C36 C37 C38 O7 -179.7(4) . . . . ?
C36 C37 C38 C40 0.0(7) . . . . ?
Zn2 O8 C40 C34 1.2(6) . . . . ?
Tb1 O8 C40 C34 -163.7(3) . . . . ?
Zn2 O8 C40 C38 -179.7(3) . . . . ?
Tb1 O8 C40 C38 15.4(5) . . . . ?
C35 C34 C40 O8 -178.9(4) . . . . ?
C33 C34 C40 O8 2.7(6) . . . . ?
C35 C34 C40 C38 1.9(6) . . . . ?
C33 C34 C40 C38 -176.5(4) . . . . ?
O7 C38 C40 O8 -0.8(5) . . . . ?
C37 C38 C40 O8 179.5(4) . . . . ?
O7 C38 C40 C34 178.4(3) . . . . ?
C37 C38 C40 C34 -1.3(6) . . . . ?
C42 N5 C41 C31 141.3(4) . . . . ?
Zn2 N5 C41 C31 -30.9(4) . . . . ?
C50 C31 C41 N5 80.1(4) . . . . ?
C30 C31 C41 N5 -161.7(4) . . . . ?
C32 C31 C41 N5 -44.1(5) . . . . ?
C41 N5 C42 C43 177.3(4) . . . . ?
Zn2 N5 C42 C43 -11.7(7) . . . . ?
N5 C42 C43 C44 -171.6(4) . . . . ?
N5 C42 C43 C49 5.4(7) . . . . ?
C49 C43 C44 C45 -0.5(6) . . . . ?
C42 C43 C44 C45 176.6(4) . . . . ?
C43 C44 C45 C46 1.2(6) . . . . ?
C44 C45 C46 C47 -0.8(6) . . . . ?
C45 C46 C47 O9 -179.0(4) . . . . ?
C45 C46 C47 C49 -0.5(6) . . . . ?
C48 O9 C47 C46 -6.4(6) . . . . ?
Tb1 O9 C47 C46 164.5(3) . . . . ?
C48 O9 C47 C49 174.9(3) . . . . ?
Tb1 O9 C47 C49 -14.1(4) . . . . ?
Zn2 O10 C49 C43 -0.1(5) . . . . ?
Tb1 O10 C49 C43 -159.7(3) . . . . ?
Zn2 O10 C49 C47 178.5(2) . . . . ?
Tb1 O10 C49 C47 18.9(5) . . . . ?
C44 C43 C49 O10 177.9(4) . . . . ?
C42 C43 C49 O10 1.0(6) . . . . ?
C44 C43 C49 C47 -0.8(6) . . . . ?
C42 C43 C49 C47 -177.6(4) . . . . ?
C46 C47 C49 O10 -177.5(4) . . . . ?
O9 C47 C49 O10 1.2(5) . . . . ?
C46 C47 C49 C43 1.2(6) . . . . ?
O9 C47 C49 C43 179.9(3) . . . . ?
C51 N6 C50 C31 127.6(4) . . . . ?
Zn2 N6 C50 C31 -37.1(5) . . . . ?
C41 C31 C50 N6 -39.1(5) . . . . ?
C30 C31 C50 N6 -157.5(4) . . . . ?
C32 C31 C50 N6 84.8(4) . . . . ?
C50 N6 C51 C52 -179.0(4) . . . . ?
Zn2 N6 C51 C52 -16.2(7) . . . . ?
N6 C51 C52 C58 -5.2(8) . . . . ?
N6 C51 C52 C53 177.5(5) . . . . ?
C58 C52 C53 C54 -1.3(7) . . . . ?
C51 C52 C53 C54 176.1(4) . . . . ?
C52 C53 C54 C55 -2.1(7) . . . . ?
C53 C54 C55 C56 2.2(7) . . . . ?
C57 O11 C56 C55 -3.4(6) . . . . ?
Tb1 O11 C56 C55 -176.2(3) . . . . ?
C57 O11 C56 C58 176.8(3) . . . . ?
Tb1 O11 C56 C58 4.0(4) . . . . ?
C54 C55 C56 O11 -178.8(4) . . . . ?
C54 C55 C56 C58 1.0(6) . . . . ?
Zn2 O12 C58 C52 11.2(6) . . . . ?
Tb1 O12 C58 C52 -176.4(3) . . . . ?
Zn2 O12 C58 C56 -168.0(3) . . . . ?
Tb1 O12 C58 C56 4.3(6) . . . . ?
C53 C52 C58 O12 -174.8(4) . . . . ?
C51 C52 C58 O12 7.9(7) . . . . ?
C53 C52 C58 C56 4.4(6) . . . . ?
C51 C52 C58 C56 -172.8(4) . . . . ?
O11 C56 C58 O12 -5.2(5) . . . . ?
C55 C56 C58 O12 175.0(4) . . . . ?
O11 C56 C58 C52 175.5(3) . . . . ?
C55 C56 C58 C52 -4.3(6) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_170711a
_database_code_depnum_ccdc_archive 'CCDC 2303371'
loop_
_audit_author_name
_audit_author_address
'Kazuma Takahara'
;Okayama University
Japan
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C62 H64 Cl12 N7 O15 Tb Zn2'
_chemical_formula_moiety         'C62 H64 Cl12 N7 O15 Tb Zn2'
_chemical_formula_weight         1862.35
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.1126(9)
_cell_length_b                   18.5566(14)
_cell_length_c                   16.3863(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.127(2)
_cell_angle_gamma                90.0000
_cell_volume                     3646.1(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38380
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    188
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.696
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1868.00
_exptl_absorpt_coefficient_mu    2.117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.317
_exptl_absorpt_correction_T_max  0.530

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      188
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            58817
_diffrn_reflns_av_unetI/netI     0.0559
_diffrn_reflns_av_R_equivalents  0.0477
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         3.032
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             16689
_reflns_number_gt                13726
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.938
_reflns_Friedel_fraction_max     0.996
_reflns_Friedel_fraction_full    0.995

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1209
_refine_ls_wR_factor_gt          0.1052
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16689
_refine_ls_number_parameters     900
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0642P)²+1.6967P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.40
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 5239 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.002(3)

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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
Cl Cl 0.1484 0.1585
;
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)
;
Tb Tb -0.1723 4.1537
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.02104(3) 0.51801(2) 0.72929(2) 0.03257(10) Uani 1 1 d . . . . .
Zn1 Zn -0.05262(8) 0.56388(5) 0.53323(5) 0.0347(2) Uani 1 1 d . . . . .
Zn2 Zn 0.09548(8) 0.47892(5) 0.92753(5) 0.0345(2) Uani 1 1 d . . . . .
Cl1 Cl -0.5666(4) 0.3062(3) 1.3399(3) 0.1238(17) Uani 1 1 d . . . . .
Cl2 Cl -0.3308(3) 0.3248(2) 1.3455(3) 0.1072(13) Uani 1 1 d . . . . .
Cl3 Cl -0.4735(4) 0.2899(2) 1.1934(3) 0.1144(15) Uani 1 1 d . . . . .
Cl4 Cl -0.2490(3) 0.4295(2) 1.1823(2) 0.0905(10) Uani 1 1 d . . . . .
Cl5 Cl -0.2529(3) 0.5262(2) 1.04685(17) 0.0805(9) Uani 1 1 d . . . . .
Cl6 Cl -0.3501(5) 0.3867(2) 1.0200(2) 0.1169(15) Uani 1 1 d . . . . .
Cl7 Cl 0.5417(3) 0.6598(2) 0.4939(3) 0.1049(13) Uani 1 1 d . . . . .
Cl8 Cl 0.4289(4) 0.7691(3) 0.3924(4) 0.139(2) Uani 1 1 d . . . . .
Cl9 Cl 0.3134(3) 0.6412(3) 0.4231(3) 0.1146(16) Uani 1 1 d . . . . .
Cl10 Cl 0.4494(5) 0.7856(4) 0.1691(5) 0.200(4) Uani 1 1 d . . . . .
Cl11 Cl 0.6019(5) 0.7108(9) 0.0942(6) 0.301(8) Uani 1 1 d . . . . .
Cl12 Cl 0.3744(5) 0.6872(3) 0.0408(3) 0.142(2) Uani 1 1 d . . . . .
O1 O 0.1062(5) 0.6605(3) 0.7883(3) 0.0382(13) Uani 1 1 d . . . . .
O2 O 0.0134(5) 0.6212(3) 0.6413(3) 0.0342(12) Uani 1 1 d . . . . .
O3 O -0.1985(4) 0.4774(3) 0.7629(3) 0.0356(12) Uani 1 1 d . . . . .
O4 O -0.1353(4) 0.5185(4) 0.6245(3) 0.0339(10) Uani 1 1 d . . . . .
O5 O 0.1775(5) 0.4061(3) 0.7022(4) 0.0413(13) Uani 1 1 d . . . . .
O6 O 0.0650(4) 0.4919(3) 0.5964(3) 0.0346(12) Uani 1 1 d . . . . .
O7 O 0.2364(5) 0.5674(3) 0.6961(3) 0.0385(12) Uani 1 1 d . . . . .
O8 O 0.1812(4) 0.5119(4) 0.8303(3) 0.0329(10) Uani 1 1 d . . . . .
O9 O -0.0599(5) 0.3774(3) 0.6761(3) 0.0379(12) Uani 1 1 d . . . . .
O10 O 0.0205(4) 0.4205(3) 0.8239(3) 0.0333(12) Uani 1 1 d . . . . .
O11 O -0.1464(5) 0.6283(3) 0.7523(3) 0.0394(13) Uani 1 1 d . . . . .
O12 O -0.0145(4) 0.5554(3) 0.8636(3) 0.0354(12) Uani 1 1 d . . . . .
O13 O 0.5413(16) 0.5964(9) 0.2664(11) 0.165(6) Uani 1 1 d . . . . .
O14 O 0.4776(9) 0.5100(10) 0.1796(7) 0.136(5) Uani 1 1 d . . . . .
O15 O 0.4889(13) 0.5047(10) 0.3069(10) 0.156(6) Uani 1 1 d . . . . .
N1 N -0.1016(6) 0.6671(4) 0.4838(4) 0.0423(16) Uani 1 1 d . . . . .
N2 N -0.1867(6) 0.5235(5) 0.4496(4) 0.0431(16) Uani 1 1 d . . . . .
N3 N 0.0469(6) 0.5554(4) 0.4366(4) 0.0410(15) Uani 1 1 d . . . . .
N4 N 0.2554(6) 0.4530(4) 0.9887(4) 0.0421(16) Uani 1 1 d . . . . .
N5 N 0.0314(6) 0.3968(4) 0.9984(4) 0.0436(17) Uani 1 1 d . . . . .
N6 N 0.0845(6) 0.5461(4) 1.0332(4) 0.0436(16) Uani 1 1 d . . . . .
N7 N 0.4855(13) 0.5384(6) 0.2421(8) 0.094(4) Uani 1 1 d . . . . .
C1 C -0.1514(10) 0.6259(7) 0.2553(6) 0.068(3) Uani 1 1 d . . . . .
H1A H -0.2306 0.6389 0.2446 0.082 Uiso 1 1 calc R U . . .
H1B H -0.1376 0.5843 0.2213 0.082 Uiso 1 1 calc R U . . .
H1C H -0.1062 0.6668 0.2415 0.082 Uiso 1 1 calc R U . . .
C2 C -0.1199(8) 0.6069(6) 0.3465(5) 0.047(2) Uani 1 1 d . . . . .
C3 C -0.1609(8) 0.6672(6) 0.3993(5) 0.052(2) Uani 1 1 d . . . . .
H3A H -0.1501 0.7144 0.3734 0.062 Uiso 1 1 calc R U . . .
H3B H -0.2418 0.6609 0.4010 0.062 Uiso 1 1 calc R U . . .
C4 C -0.0749(7) 0.7288(5) 0.5152(5) 0.043(2) Uani 1 1 d . . . . .
H4 H -0.0960 0.7694 0.4812 0.052 Uiso 1 1 calc R U . . .
C5 C -0.0158(7) 0.7438(4) 0.5973(5) 0.0376(17) Uani 1 1 d . . . . .
C6 C -0.0039(8) 0.8182(5) 0.6176(6) 0.050(2) Uani 1 1 d . . . . .
H6 H -0.0307 0.8536 0.5779 0.060 Uiso 1 1 calc R U . . .
C7 C 0.0459(8) 0.8389(5) 0.6939(7) 0.056(2) Uani 1 1 d . . . . .
H7 H 0.0563 0.8886 0.7062 0.067 Uiso 1 1 calc R U . . .
C8 C 0.0822(8) 0.7870(5) 0.7546(6) 0.048(2) Uani 1 1 d . . . . .
H8 H 0.1134 0.8014 0.8086 0.058 Uiso 1 1 calc R U . . .
C9 C 0.0715(7) 0.7151(4) 0.7340(5) 0.0352(16) Uani 1 1 d . . . . .
C10 C 0.1598(8) 0.6804(5) 0.8669(5) 0.046(2) Uani 1 1 d . . . . .
H10A H 0.1822 0.6370 0.8991 0.055 Uiso 1 1 calc R U . . .
H10B H 0.1086 0.7089 0.8952 0.055 Uiso 1 1 calc R U . . .
H10C H 0.2260 0.7093 0.8611 0.055 Uiso 1 1 calc R U . . .
C11 C 0.0224(7) 0.6909(4) 0.6556(5) 0.0363(17) Uani 1 1 d . . . . .
C12 C -0.1778(8) 0.5355(6) 0.3611(5) 0.056(3) Uani 1 1 d . . . . .
H12A H -0.2535 0.5354 0.3291 0.067 Uiso 1 1 calc R U . . .
H12B H -0.1353 0.4953 0.3408 0.067 Uiso 1 1 calc R U . . .
C13 C -0.2836(7) 0.5062(5) 0.4666(5) 0.043(2) Uani 1 1 d . . . . .
H13 H -0.3416 0.5024 0.4212 0.052 Uiso 1 1 calc R U . . .
C14 C -0.3139(7) 0.4917(4) 0.5476(5) 0.0401(18) Uani 1 1 d . . . . .
C15 C -0.4250(7) 0.4719(5) 0.5489(6) 0.047(2) Uani 1 1 d . . . . .
H15 H -0.4747 0.4687 0.4986 0.056 Uiso 1 1 calc R U . . .
C16 C -0.4633(7) 0.4568(6) 0.6229(6) 0.052(2) Uani 1 1 d . . . . .
H16 H -0.5399 0.4465 0.6240 0.062 Uiso 1 1 calc R U . . .
C17 C -0.3882(7) 0.4568(5) 0.6959(6) 0.044(2) Uani 1 1 d . . . . .
H17 H -0.4127 0.4437 0.7464 0.053 Uiso 1 1 calc R U . . .
C18 C -0.2784(6) 0.4756(4) 0.6946(5) 0.0363(17) Uani 1 1 d . . . . .
C19 C -0.2337(7) 0.4587(5) 0.8386(5) 0.043(2) Uani 1 1 d . . . . .
H19A H -0.2588 0.4085 0.8365 0.052 Uiso 1 1 calc R U . . .
H19B H -0.2953 0.4902 0.8486 0.052 Uiso 1 1 calc R U . . .
H19C H -0.1714 0.4646 0.8833 0.052 Uiso 1 1 calc R U . . .
C20 C -0.2385(7) 0.4964(4) 0.6204(5) 0.0339(17) Uani 1 1 d . . . . .
C21 C 0.0087(8) 0.5991(6) 0.3628(5) 0.050(2) Uani 1 1 d . . . . .
H21A H 0.0347 0.5766 0.3143 0.060 Uiso 1 1 calc R U . . .
H21B H 0.0426 0.6477 0.3700 0.060 Uiso 1 1 calc R U . . .
C22 C 0.1217(6) 0.5081(5) 0.4283(4) 0.0394(18) Uani 1 1 d . . . . .
H22 H 0.1468 0.5063 0.3760 0.047 Uiso 1 1 calc R U . . .
C23 C 0.1727(6) 0.4567(5) 0.4897(5) 0.0369(17) Uani 1 1 d . . . . .
C24 C 0.2543(7) 0.4107(5) 0.4658(5) 0.045(2) Uani 1 1 d . . . . .
H24 H 0.2725 0.4139 0.4114 0.054 Uiso 1 1 calc R U . . .
C25 C 0.3076(7) 0.3619(5) 0.5189(5) 0.047(2) Uani 1 1 d . . . . .
H25 H 0.3621 0.3308 0.5016 0.056 Uiso 1 1 calc R U . . .
C26 C 0.2823(7) 0.3576(5) 0.5985(5) 0.0394(18) Uani 1 1 d . . . . .
H26 H 0.3197 0.3233 0.6356 0.047 Uiso 1 1 calc R U . . .
C27 C 0.2039(6) 0.4022(4) 0.6246(5) 0.0336(16) Uani 1 1 d . . . . .
C28 C 0.2394(8) 0.3617(5) 0.7639(5) 0.048(2) Uani 1 1 d . . . . .
H28A H 0.3191 0.3725 0.7670 0.058 Uiso 1 1 calc R U . . .
H28B H 0.2264 0.3109 0.7495 0.058 Uiso 1 1 calc R U . . .
H28C H 0.2152 0.3714 0.8174 0.058 Uiso 1 1 calc R U . . .
C29 C 0.1446(6) 0.4524(4) 0.5700(5) 0.0322(16) Uani 1 1 d . . . . .
C30 C 0.2033(11) 0.4236(8) 1.2080(6) 0.073(3) Uani 1 1 d . . . . .
H30A H 0.2369 0.3755 1.2116 0.088 Uiso 1 1 calc R U . . .
H30B H 0.1383 0.4240 1.2374 0.088 Uiso 1 1 calc R U . . .
H30C H 0.2581 0.4589 1.2331 0.088 Uiso 1 1 calc R U . . .
C31 C 0.1669(9) 0.4431(6) 1.1175(5) 0.051(2) Uani 1 1 d . . . . .
C32 C 0.2577(8) 0.4158(6) 1.0673(5) 0.052(2) Uani 1 1 d . . . . .
H32A H 0.3319 0.4225 1.1003 0.063 Uiso 1 1 calc R U . . .
H32B H 0.2469 0.3636 1.0569 0.063 Uiso 1 1 calc R U . . .
C33 C 0.3468(7) 0.4817(5) 0.9739(5) 0.046(2) Uani 1 1 d . . . . .
H33 H 0.4089 0.4761 1.0158 0.055 Uiso 1 1 calc R U . . .
C34 C 0.3676(6) 0.5213(6) 0.9016(5) 0.0432(17) Uani 1 1 d . . . . .
C35 C 0.4755(7) 0.5487(6) 0.9012(6) 0.054(2) Uani 1 1 d . . . . .
H35 H 0.5297 0.5426 0.9486 0.064 Uiso 1 1 calc R U . . .
C36 C 0.5037(7) 0.5833(6) 0.8356(6) 0.054(2) Uani 1 1 d . . . . .
H36 H 0.5765 0.6030 0.8380 0.065 Uiso 1 1 calc R U . . .
C37 C 0.4271(7) 0.5910(5) 0.7629(6) 0.046(2) Uani 1 1 d . . . . .
H37 H 0.4483 0.6141 0.7158 0.056 Uiso 1 1 calc R U . . .
C38 C 0.3199(6) 0.5640(4) 0.7617(5) 0.0349(16) Uani 1 1 d . . . . .
C39 C 0.2634(8) 0.6051(5) 0.6245(5) 0.047(2) Uani 1 1 d . . . . .
H39A H 0.3280 0.5823 0.6053 0.056 Uiso 1 1 calc R U . . .
H39B H 0.2809 0.6555 0.6389 0.056 Uiso 1 1 calc R U . . .
H39C H 0.1994 0.6032 0.5806 0.056 Uiso 1 1 calc R U . . .
C40 C 0.2852(6) 0.5307(4) 0.8323(5) 0.0368(18) Uani 1 1 d . . . . .
C41 C 0.0556(9) 0.4044(6) 1.0888(5) 0.056(2) Uani 1 1 d . . . . .
H41A H 0.0578 0.3559 1.1142 0.067 Uiso 1 1 calc R U . . .
H41B H -0.0057 0.4317 1.1085 0.067 Uiso 1 1 calc R U . . .
C42 C -0.0149(7) 0.3379(5) 0.9719(5) 0.0422(19) Uani 1 1 d . . . . .
H42 H -0.0267 0.3034 1.0127 0.051 Uiso 1 1 calc R U . . .
C43 C -0.0518(7) 0.3171(5) 0.8866(5) 0.0413(19) Uani 1 1 d . . . . .
C44 C -0.1111(8) 0.2514(5) 0.8744(6) 0.049(2) Uani 1 1 d . . . . .
H44 H -0.1212 0.2231 0.9211 0.058 Uiso 1 1 calc R U . . .
C45 C -0.1538(9) 0.2273(5) 0.7983(6) 0.055(2) Uani 1 1 d . . . . .
H45 H -0.1937 0.1831 0.7918 0.065 Uiso 1 1 calc R U . . .
C46 C -0.1378(7) 0.2693(5) 0.7289(6) 0.045(2) Uani 1 1 d . . . . .
H46 H -0.1677 0.2537 0.6751 0.054 Uiso 1 1 calc R U . . .
C47 C -0.0794(7) 0.3321(4) 0.7395(5) 0.0353(16) Uani 1 1 d . . . . .
C48 C -0.1021(8) 0.3543(5) 0.5945(5) 0.046(2) Uani 1 1 d . . . . .
H48A H -0.1831 0.3481 0.5896 0.055 Uiso 1 1 calc R U . . .
H48B H -0.0675 0.3083 0.5831 0.055 Uiso 1 1 calc R U . . .
H48C H -0.0846 0.3906 0.5548 0.055 Uiso 1 1 calc R U . . .
C49 C -0.0339(6) 0.3581(4) 0.8183(5) 0.0338(16) Uani 1 1 d . . . . .
C50 C 0.1534(8) 0.5246(7) 1.1098(5) 0.052(2) Uani 1 1 d . . . . .
H50A H 0.1190 0.5428 1.1571 0.063 Uiso 1 1 calc R U . . .
H50B H 0.2279 0.5470 1.1123 0.063 Uiso 1 1 calc R U . . .
C51 C 0.0067(7) 0.5932(5) 1.0386(5) 0.045(2) Uani 1 1 d . . . . .
H51 H 0.0007 0.6092 1.0929 0.054 Uiso 1 1 calc R U . . .
C52 C -0.0707(8) 0.6241(5) 0.9753(6) 0.046(2) Uani 1 1 d . . . . .
C53 C -0.1446(9) 0.6766(6) 0.9980(7) 0.058(3) Uani 1 1 d . . . . .
H53 H -0.1414 0.6889 1.0546 0.070 Uiso 1 1 calc R U . . .
C54 C -0.2202(9) 0.7102(6) 0.9418(6) 0.057(2) Uani 1 1 d . . . . .
H54 H -0.2716 0.7435 0.9595 0.068 Uiso 1 1 calc R U . . .
C55 C -0.2225(7) 0.6959(5) 0.8574(6) 0.048(2) Uani 1 1 d . . . . .
H55 H -0.2729 0.7210 0.8176 0.058 Uiso 1 1 calc R U . . .
C56 C -0.1519(7) 0.6459(5) 0.8331(5) 0.0401(18) Uani 1 1 d . . . . .
C57 C -0.2244(7) 0.6631(5) 0.6916(6) 0.047(2) Uani 1 1 d . . . . .
H57A H -0.2163 0.7155 0.6974 0.056 Uiso 1 1 calc R U . . .
H57B H -0.3003 0.6491 0.6992 0.056 Uiso 1 1 calc R U . . .
H57C H -0.2103 0.6486 0.6365 0.056 Uiso 1 1 calc R U . . .
C58 C -0.0752(7) 0.6062(4) 0.8903(5) 0.0348(17) Uani 1 1 d . . . . .
C59 C -0.4615(10) 0.3360(6) 1.2872(7) 0.065(3) Uani 1 1 d . . . . .
H59 H -0.4731 0.3885 1.2753 0.078 Uiso 1 1 calc R U . . .
C60 C -0.3222(9) 0.4579(6) 1.0917(6) 0.063(3) Uani 1 1 d . . . . .
H60 H -0.3952 0.4775 1.1036 0.076 Uiso 1 1 calc R U . . .
C61 C 0.4426(10) 0.6765(7) 0.4085(8) 0.074(3) Uani 1 1 d . . . . .
H61 H 0.4672 0.6536 0.3588 0.089 Uiso 1 1 calc R U . . .
C62 C 0.4754(11) 0.7071(9) 0.1206(8) 0.084(4) Uani 1 1 d . . . . .
H62 H 0.4756 0.6674 0.1619 0.101 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O6 2.365(5) . ?
Tb1 O8 2.368(4) . ?
Tb1 O4 2.370(4) . ?
Tb1 O10 2.383(5) . ?
Tb1 O2 2.391(5) . ?
Tb1 O12 2.404(5) . ?
Tb1 O9 2.879(6) . ?
Tb1 O5 2.888(6) . ?
Tb1 O7 2.888(5) . ?
Tb1 O3 2.891(5) . ?
Tb1 Zn1 3.3215(9) . ?
Tb1 Zn2 3.3261(9) . ?
Zn1 O4 2.091(5) . ?
Zn1 N2 2.109(7) . ?
Zn1 O6 2.114(5) . ?
Zn1 O2 2.123(5) . ?
Zn1 N3 2.128(7) . ?
Zn1 N1 2.130(7) . ?
Zn2 N4 2.107(7) . ?
Zn2 O10 2.110(5) . ?
Zn2 O8 2.112(5) . ?
Zn2 O12 2.119(5) . ?
Zn2 N5 2.128(7) . ?
Zn2 N6 2.153(7) . ?
Cl1 C59 1.727(12) . ?
Cl2 C59 1.742(13) . ?
Cl3 C59 1.746(12) . ?
Cl4 C60 1.703(11) . ?
Cl5 C60 1.739(11) . ?
Cl6 C60 1.769(12) . ?
Cl7 C61 1.738(12) . ?
Cl8 C61 1.743(14) . ?
Cl9 C61 1.744(12) . ?
Cl10 C62 1.711(16) . ?
Cl11 C62 1.652(15) . ?
Cl12 C62 1.700(13) . ?
O1 C9 1.373(10) . ?
O1 C10 1.407(10) . ?
O2 C11 1.315(10) . ?
O3 C18 1.373(9) . ?
O3 C19 1.410(9) . ?
O4 C20 1.308(9) . ?
O5 C27 1.357(10) . ?
O5 C28 1.431(10) . ?
O6 C29 1.330(9) . ?
O7 C38 1.369(9) . ?
O7 C39 1.443(10) . ?
O8 C40 1.303(9) . ?
O9 C47 1.381(9) . ?
O9 C48 1.428(9) . ?
O10 C49 1.328(9) . ?
O11 C56 1.375(10) . ?
O11 C57 1.426(10) . ?
O12 C58 1.308(9) . ?
O13 N7 1.30(2) . ?
O14 N7 1.143(14) . ?
O15 N7 1.228(17) . ?
N1 C4 1.278(12) . ?
N1 C3 1.467(11) . ?
N2 C13 1.285(11) . ?
N2 C12 1.486(10) . ?
N3 C22 1.282(11) . ?
N3 C21 1.475(10) . ?
N4 C33 1.281(11) . ?
N4 C32 1.458(11) . ?
N5 C42 1.276(11) . ?
N5 C41 1.476(10) . ?
N6 C51 1.297(12) . ?
N6 C50 1.461(11) . ?
C1 C2 1.531(12) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C12 1.533(15) . ?
C2 C3 1.541(14) . ?
C2 C21 1.549(13) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.459(13) . ?
C4 H4 0.9500 . ?
C5 C11 1.403(11) . ?
C5 C6 1.422(12) . ?
C6 C7 1.364(14) . ?
C6 H6 0.9500 . ?
C7 C8 1.409(13) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(12) . ?
C8 H8 0.9500 . ?
C9 C11 1.411(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.453(12) . ?
C13 H13 0.9500 . ?
C14 C20 1.398(11) . ?
C14 C15 1.398(12) . ?
C15 C16 1.387(14) . ?
C15 H15 0.9500 . ?
C16 C17 1.396(13) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(11) . ?
C17 H17 0.9500 . ?
C18 C20 1.424(11) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.459(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.402(11) . ?
C23 C29 1.408(11) . ?
C24 C25 1.355(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.384(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.373(11) . ?
C26 H26 0.9500 . ?
C27 C29 1.415(11) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.530(13) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C50 1.524(17) . ?
C31 C41 1.542(14) . ?
C31 C32 1.549(14) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.447(12) . ?
C33 H33 0.9500 . ?
C34 C35 1.403(12) . ?
C34 C40 1.412(11) . ?
C35 C36 1.337(14) . ?
C35 H35 0.9500 . ?
C36 C37 1.410(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.390(11) . ?
C37 H37 0.9500 . ?
C38 C40 1.426(11) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.459(12) . ?
C42 H42 0.9500 . ?
C43 C49 1.395(12) . ?
C43 C44 1.415(12) . ?
C44 C45 1.356(13) . ?
C44 H44 0.9500 . ?
C45 C46 1.414(13) . ?
C45 H45 0.9500 . ?
C46 C47 1.362(12) . ?
C46 H46 0.9500 . ?
C47 C49 1.415(11) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.418(13) . ?
C51 H51 0.9500 . ?
C52 C53 1.409(13) . ?
C52 C58 1.425(12) . ?
C53 C54 1.356(15) . ?
C53 H53 0.9500 . ?
C54 C55 1.405(14) . ?
C54 H54 0.9500 . ?
C55 C56 1.359(12) . ?
C55 H55 0.9500 . ?
C56 C58 1.428(12) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 H59 1.0000 . ?
C60 H60 1.0000 . ?
C61 H61 1.0000 . ?
C62 H62 1.0000 . ?

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 Tb1 O8 111.40(17) . . ?
O6 Tb1 O4 66.05(17) . . ?
O8 Tb1 O4 176.8(3) . . ?
O6 Tb1 O10 117.72(18) . . ?
O8 Tb1 O10 65.59(19) . . ?
O4 Tb1 O10 113.5(2) . . ?
O6 Tb1 O2 66.63(18) . . ?
O8 Tb1 O2 114.7(2) . . ?
O4 Tb1 O2 66.5(2) . . ?
O10 Tb1 O2 175.47(19) . . ?
O6 Tb1 O12 174.5(2) . . ?
O8 Tb1 O12 66.98(17) . . ?
O4 Tb1 O12 115.75(17) . . ?
O10 Tb1 O12 66.82(18) . . ?
O2 Tb1 O12 108.92(18) . . ?
O6 Tb1 O9 69.33(17) . . ?
O8 Tb1 O9 112.3(2) . . ?
O4 Tb1 O9 65.2(2) . . ?
O10 Tb1 O9 58.43(16) . . ?
O2 Tb1 O9 124.13(16) . . ?
O12 Tb1 O9 116.19(17) . . ?
O6 Tb1 O5 58.20(17) . . ?
O8 Tb1 O5 65.31(19) . . ?
O4 Tb1 O5 111.5(2) . . ?
O10 Tb1 O5 67.42(17) . . ?
O2 Tb1 O5 116.98(17) . . ?
O12 Tb1 O5 123.67(17) . . ?
O9 Tb1 O5 60.31(16) . . ?
O6 Tb1 O7 64.19(17) . . ?
O8 Tb1 O7 58.25(16) . . ?
O4 Tb1 O7 120.87(16) . . ?
O10 Tb1 O7 116.67(17) . . ?
O2 Tb1 O7 65.89(18) . . ?
O12 Tb1 O7 111.35(17) . . ?
O9 Tb1 O7 120.57(16) . . ?
O5 Tb1 O7 64.48(17) . . ?
O6 Tb1 O3 117.07(17) . . ?
O8 Tb1 O3 122.64(16) . . ?
O4 Tb1 O3 58.44(15) . . ?
O10 Tb1 O3 65.85(17) . . ?
O2 Tb1 O3 111.44(17) . . ?
O12 Tb1 O3 67.19(16) . . ?
O9 Tb1 O3 62.49(16) . . ?
O5 Tb1 O3 118.89(17) . . ?
O7 Tb1 O3 176.62(18) . . ?
O6 Tb1 Zn1 39.29(13) . . ?
O8 Tb1 Zn1 140.32(12) . . ?
O4 Tb1 Zn1 38.76(12) . . ?
O10 Tb1 Zn1 142.99(13) . . ?
O2 Tb1 Zn1 39.59(13) . . ?
O12 Tb1 Zn1 138.88(13) . . ?
O9 Tb1 Zn1 84.61(10) . . ?
O5 Tb1 Zn1 97.36(11) . . ?
O7 Tb1 Zn1 82.13(11) . . ?
O3 Tb1 Zn1 97.04(10) . . ?
O6 Tb1 Zn2 142.16(13) . . ?
O8 Tb1 Zn2 39.20(11) . . ?
O4 Tb1 Zn2 141.91(12) . . ?
O10 Tb1 Zn2 39.16(12) . . ?
O2 Tb1 Zn2 138.20(13) . . ?
O12 Tb1 Zn2 39.43(13) . . ?
O9 Tb1 Zn2 97.56(10) . . ?
O5 Tb1 Zn2 84.26(11) . . ?
O7 Tb1 Zn2 97.21(11) . . ?
O3 Tb1 Zn2 83.49(10) . . ?
Zn1 Tb1 Zn2 177.75(3) . . ?
O4 Zn1 N2 85.3(2) . . ?
O4 Zn1 O6 75.7(2) . . ?
N2 Zn1 O6 119.8(3) . . ?
O4 Zn1 O2 76.6(2) . . ?
N2 Zn1 O2 152.2(2) . . ?
O6 Zn1 O2 76.1(2) . . ?
O4 Zn1 N3 151.8(3) . . ?
N2 Zn1 N3 87.4(3) . . ?
O6 Zn1 N3 84.5(2) . . ?
O2 Zn1 N3 118.2(2) . . ?
O4 Zn1 N1 119.9(3) . . ?
N2 Zn1 N1 85.7(3) . . ?
O6 Zn1 N1 152.4(3) . . ?
O2 Zn1 N1 85.3(2) . . ?
N3 Zn1 N1 86.6(3) . . ?
O4 Zn1 Tb1 45.20(12) . . ?
N2 Zn1 Tb1 127.9(2) . . ?
O6 Zn1 Tb1 45.11(14) . . ?
O2 Zn1 Tb1 45.86(14) . . ?
N3 Zn1 Tb1 126.73(18) . . ?
N1 Zn1 Tb1 128.33(19) . . ?
N4 Zn2 O10 121.9(2) . . ?
N4 Zn2 O8 84.7(2) . . ?
O10 Zn2 O8 75.1(2) . . ?
N4 Zn2 O12 149.2(3) . . ?
O10 Zn2 O12 77.1(2) . . ?
O8 Zn2 O12 77.0(2) . . ?
N4 Zn2 N5 87.7(3) . . ?
O10 Zn2 N5 85.5(2) . . ?
O8 Zn2 N5 151.1(3) . . ?
O12 Zn2 N5 119.8(3) . . ?
N4 Zn2 N6 84.7(3) . . ?
O10 Zn2 N6 151.3(3) . . ?
O8 Zn2 N6 122.1(3) . . ?
O12 Zn2 N6 84.5(2) . . ?
N5 Zn2 N6 84.7(3) . . ?
N4 Zn2 Tb1 128.2(2) . . ?
O10 Zn2 Tb1 45.52(14) . . ?
O8 Zn2 Tb1 45.10(12) . . ?
O12 Zn2 Tb1 46.10(14) . . ?
N5 Zn2 Tb1 128.27(18) . . ?
N6 Zn2 Tb1 128.3(2) . . ?
C9 O1 C10 117.3(6) . . ?
C11 O2 Zn1 130.8(5) . . ?
C11 O2 Tb1 133.2(5) . . ?
Zn1 O2 Tb1 94.55(19) . . ?
C18 O3 C19 116.5(6) . . ?
C18 O3 Tb1 114.3(4) . . ?
C19 O3 Tb1 129.2(5) . . ?
C20 O4 Zn1 129.8(5) . . ?
C20 O4 Tb1 134.1(5) . . ?
Zn1 O4 Tb1 96.04(18) . . ?
C27 O5 C28 117.5(7) . . ?
C27 O5 Tb1 115.4(5) . . ?
C28 O5 Tb1 126.5(5) . . ?
C29 O6 Zn1 131.2(5) . . ?
C29 O6 Tb1 132.8(5) . . ?
Zn1 O6 Tb1 95.6(2) . . ?
C38 O7 C39 115.8(6) . . ?
C38 O7 Tb1 115.1(4) . . ?
C39 O7 Tb1 128.4(5) . . ?
C40 O8 Zn2 129.4(4) . . ?
C40 O8 Tb1 134.4(5) . . ?
Zn2 O8 Tb1 95.70(17) . . ?
C47 O9 C48 116.4(6) . . ?
C47 O9 Tb1 114.2(4) . . ?
C48 O9 Tb1 128.1(5) . . ?
C49 O10 Zn2 131.0(5) . . ?
C49 O10 Tb1 131.6(5) . . ?
Zn2 O10 Tb1 95.32(19) . . ?
C56 O11 C57 116.5(7) . . ?
C58 O12 Zn2 131.4(5) . . ?
C58 O12 Tb1 134.1(5) . . ?
Zn2 O12 Tb1 94.5(2) . . ?
C4 N1 C3 116.1(7) . . ?
C4 N1 Zn1 127.8(6) . . ?
C3 N1 Zn1 115.6(6) . . ?
C13 N2 C12 116.3(7) . . ?
C13 N2 Zn1 126.3(5) . . ?
C12 N2 Zn1 115.2(6) . . ?
C22 N3 C21 115.8(7) . . ?
C22 N3 Zn1 127.8(5) . . ?
C21 N3 Zn1 115.1(5) . . ?
C33 N4 C32 117.0(7) . . ?
C33 N4 Zn2 125.2(6) . . ?
C32 N4 Zn2 115.4(6) . . ?
C42 N5 C41 116.0(7) . . ?
C42 N5 Zn2 127.2(6) . . ?
C41 N5 Zn2 116.3(6) . . ?
C51 N6 C50 117.2(7) . . ?
C51 N6 Zn2 125.0(6) . . ?
C50 N6 Zn2 116.1(6) . . ?
O14 N7 O15 121.9(16) . . ?
O14 N7 O13 128.9(17) . . ?
O15 N7 O13 101.7(15) . . ?
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 . . ?
C1 C2 C12 107.2(8) . . ?
C1 C2 C3 109.0(8) . . ?
C12 C2 C3 110.4(8) . . ?
C1 C2 C21 107.2(8) . . ?
C12 C2 C21 111.3(8) . . ?
C3 C2 C21 111.5(8) . . ?
N1 C3 C2 112.0(7) . . ?
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 127.2(7) . . ?
N1 C4 H4 116.4 . . ?
C5 C4 H4 116.4 . . ?
C11 C5 C6 120.5(8) . . ?
C11 C5 C4 124.5(7) . . ?
C6 C5 C4 115.0(8) . . ?
C7 C6 C5 120.3(8) . . ?
C7 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
C6 C7 C8 120.6(8) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C9 C8 C7 118.7(9) . . ?
C9 C8 H8 120.7 . . ?
C7 C8 H8 120.7 . . ?
O1 C9 C8 123.1(8) . . ?
O1 C9 C11 113.9(7) . . ?
C8 C9 C11 122.9(8) . . ?
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 C5 123.8(8) . . ?
O2 C11 C9 119.3(7) . . ?
C5 C11 C9 117.0(7) . . ?
N2 C12 C2 112.3(8) . . ?
N2 C12 H12A 109.1 . . ?
C2 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C2 C12 H12B 109.1 . . ?
H12A C12 H12B 107.9 . . ?
N2 C13 C14 126.9(7) . . ?
N2 C13 H13 116.5 . . ?
C14 C13 H13 116.5 . . ?
C20 C14 C15 121.2(8) . . ?
C20 C14 C13 123.3(8) . . ?
C15 C14 C13 115.5(8) . . ?
C16 C15 C14 120.5(8) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C15 C16 C17 119.4(8) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C18 C17 C16 120.0(8) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O3 C18 C17 124.3(7) . . ?
O3 C18 C20 113.9(7) . . ?
C17 C18 C20 121.8(7) . . ?
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 124.6(7) . . ?
O4 C20 C18 118.6(7) . . ?
C14 C20 C18 116.8(7) . . ?
N3 C21 C2 112.6(7) . . ?
N3 C21 H21A 109.1 . . ?
C2 C21 H21A 109.1 . . ?
N3 C21 H21B 109.1 . . ?
C2 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
N3 C22 C23 127.7(7) . . ?
N3 C22 H22 116.2 . . ?
C23 C22 H22 116.2 . . ?
C24 C23 C29 120.0(7) . . ?
C24 C23 C22 116.9(7) . . ?
C29 C23 C22 123.1(7) . . ?
C25 C24 C23 121.2(8) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.7(8) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 120.9(8) . . ?
C27 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
O5 C27 C26 126.1(8) . . ?
O5 C27 C29 113.1(7) . . ?
C26 C27 C29 120.8(7) . . ?
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 123.7(7) . . ?
O6 C29 C27 118.9(7) . . ?
C23 C29 C27 117.3(7) . . ?
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 . . ?
C30 C31 C50 109.1(9) . . ?
C30 C31 C41 107.8(8) . . ?
C50 C31 C41 111.0(9) . . ?
C30 C31 C32 108.0(9) . . ?
C50 C31 C32 110.9(8) . . ?
C41 C31 C32 109.9(8) . . ?
N4 C32 C31 112.9(8) . . ?
N4 C32 H32A 109.0 . . ?
C31 C32 H32A 109.0 . . ?
N4 C32 H32B 109.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 107.8 . . ?
N4 C33 C34 128.4(8) . . ?
N4 C33 H33 115.8 . . ?
C34 C33 H33 115.8 . . ?
C35 C34 C40 120.3(8) . . ?
C35 C34 C33 117.3(7) . . ?
C40 C34 C33 122.4(7) . . ?
C36 C35 C34 121.5(8) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 121.0(8) . . ?
C35 C36 H36 119.5 . . ?
C37 C36 H36 119.5 . . ?
C38 C37 C36 118.5(8) . . ?
C38 C37 H37 120.7 . . ?
C36 C37 H37 120.7 . . ?
O7 C38 C37 125.4(7) . . ?
O7 C38 C40 112.8(7) . . ?
C37 C38 C40 121.8(8) . . ?
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 124.0(7) . . ?
O8 C40 C38 119.3(7) . . ?
C34 C40 C38 116.7(7) . . ?
N5 C41 C31 113.1(7) . . ?
N5 C41 H41A 109.0 . . ?
C31 C41 H41A 109.0 . . ?
N5 C41 H41B 109.0 . . ?
C31 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
N5 C42 C43 127.7(8) . . ?
N5 C42 H42 116.1 . . ?
C43 C42 H42 116.1 . . ?
C49 C43 C44 119.3(8) . . ?
C49 C43 C42 124.3(8) . . ?
C44 C43 C42 116.3(7) . . ?
C45 C44 C43 122.3(8) . . ?
C45 C44 H44 118.9 . . ?
C43 C44 H44 118.9 . . ?
C44 C45 C46 118.6(8) . . ?
C44 C45 H45 120.7 . . ?
C46 C45 H45 120.7 . . ?
C47 C46 C45 119.9(8) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 O9 124.5(7) . . ?
C46 C47 C49 122.4(8) . . ?
O9 C47 C49 113.1(6) . . ?
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 C43 123.5(7) . . ?
O10 C49 C47 119.0(7) . . ?
C43 C49 C47 117.5(7) . . ?
N6 C50 C31 112.6(8) . . ?
N6 C50 H50A 109.1 . . ?
C31 C50 H50A 109.1 . . ?
N6 C50 H50B 109.1 . . ?
C31 C50 H50B 109.1 . . ?
H50A C50 H50B 107.8 . . ?
N6 C51 C52 129.3(8) . . ?
N6 C51 H51 115.3 . . ?
C52 C51 H51 115.3 . . ?
C53 C52 C51 117.8(8) . . ?
C53 C52 C58 118.8(9) . . ?
C51 C52 C58 123.4(8) . . ?
C54 C53 C52 122.2(9) . . ?
C54 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C53 C54 C55 120.0(9) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C56 C55 C54 119.4(9) . . ?
C56 C55 H55 120.3 . . ?
C54 C55 H55 120.3 . . ?
C55 C56 O11 124.2(8) . . ?
C55 C56 C58 122.6(8) . . ?
O11 C56 C58 113.2(7) . . ?
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 119.8(7) . . ?
O12 C58 C52 123.3(8) . . ?
C56 C58 C52 116.9(7) . . ?
Cl1 C59 Cl2 111.4(7) . . ?
Cl1 C59 Cl3 107.9(7) . . ?
Cl2 C59 Cl3 112.4(7) . . ?
Cl1 C59 H59 108.3 . . ?
Cl2 C59 H59 108.3 . . ?
Cl3 C59 H59 108.3 . . ?
Cl4 C60 Cl5 111.8(6) . . ?
Cl4 C60 Cl6 112.0(7) . . ?
Cl5 C60 Cl6 108.8(6) . . ?
Cl4 C60 H60 108.0 . . ?
Cl5 C60 H60 108.0 . . ?
Cl6 C60 H60 108.0 . . ?
Cl7 C61 Cl9 110.7(7) . . ?
Cl7 C61 Cl8 109.7(7) . . ?
Cl9 C61 Cl8 108.9(8) . . ?
Cl7 C61 H61 109.2 . . ?
Cl9 C61 H61 109.2 . . ?
Cl8 C61 H61 109.2 . . ?
Cl11 C62 Cl12 113.7(8) . . ?
Cl11 C62 Cl10 108.9(11) . . ?
Cl12 C62 Cl10 112.5(8) . . ?
Cl11 C62 H62 107.1 . . ?
Cl12 C62 H62 107.1 . . ?
Cl10 C62 H62 107.1 . . ?

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 139.1(9) . . . . ?
Zn1 N1 C3 C2 -33.5(10) . . . . ?
C1 C2 C3 N1 -159.5(9) . . . . ?
C12 C2 C3 N1 83.0(10) . . . . ?
C21 C2 C3 N1 -41.3(10) . . . . ?
C3 N1 C4 C5 -179.8(8) . . . . ?
Zn1 N1 C4 C5 -8.3(13) . . . . ?
N1 C4 C5 C11 0.5(14) . . . . ?
N1 C4 C5 C6 -176.1(9) . . . . ?
C11 C5 C6 C7 0.6(13) . . . . ?
C4 C5 C6 C7 177.3(8) . . . . ?
C5 C6 C7 C8 -2.5(15) . . . . ?
C6 C7 C8 C9 3.2(14) . . . . ?
C10 O1 C9 C8 -3.1(11) . . . . ?
C10 O1 C9 C11 177.7(7) . . . . ?
C7 C8 C9 O1 178.7(8) . . . . ?
C7 C8 C9 C11 -2.1(13) . . . . ?
Zn1 O2 C11 C5 1.7(11) . . . . ?
Tb1 O2 C11 C5 -160.8(6) . . . . ?
Zn1 O2 C11 C9 -179.3(5) . . . . ?
Tb1 O2 C11 C9 18.2(11) . . . . ?
C6 C5 C11 O2 179.5(8) . . . . ?
C4 C5 C11 O2 3.1(13) . . . . ?
C6 C5 C11 C9 0.5(12) . . . . ?
C4 C5 C11 C9 -175.9(8) . . . . ?
O1 C9 C11 O2 0.5(11) . . . . ?
C8 C9 C11 O2 -178.7(8) . . . . ?
O1 C9 C11 C5 179.5(7) . . . . ?
C8 C9 C11 C5 0.3(12) . . . . ?
C13 N2 C12 C2 130.1(9) . . . . ?
Zn1 N2 C12 C2 -34.0(10) . . . . ?
C1 C2 C12 N2 -160.4(8) . . . . ?
C3 C2 C12 N2 -41.8(10) . . . . ?
C21 C2 C12 N2 82.6(9) . . . . ?
C12 N2 C13 C14 180.0(9) . . . . ?
Zn1 N2 C13 C14 -17.9(15) . . . . ?
N2 C13 C14 C20 1.3(15) . . . . ?
N2 C13 C14 C15 -178.3(10) . . . . ?
C20 C14 C15 C16 0.4(14) . . . . ?
C13 C14 C15 C16 -180.0(9) . . . . ?
C14 C15 C16 C17 -4.3(15) . . . . ?
C15 C16 C17 C18 3.7(14) . . . . ?
C19 O3 C18 C17 -0.4(12) . . . . ?
Tb1 O3 C18 C17 179.0(7) . . . . ?
C19 O3 C18 C20 178.7(7) . . . . ?
Tb1 O3 C18 C20 -1.9(8) . . . . ?
C16 C17 C18 O3 179.9(8) . . . . ?
C16 C17 C18 C20 0.9(14) . . . . ?
Zn1 O4 C20 C14 7.7(12) . . . . ?
Tb1 O4 C20 C14 -169.5(6) . . . . ?
Zn1 O4 C20 C18 -172.2(6) . . . . ?
Tb1 O4 C20 C18 10.5(11) . . . . ?
C15 C14 C20 O4 -176.0(8) . . . . ?
C13 C14 C20 O4 4.4(13) . . . . ?
C15 C14 C20 C18 4.0(12) . . . . ?
C13 C14 C20 C18 -175.6(8) . . . . ?
O3 C18 C20 O4 -3.8(10) . . . . ?
C17 C18 C20 O4 175.3(8) . . . . ?
O3 C18 C20 C14 176.3(7) . . . . ?
C17 C18 C20 C14 -4.6(12) . . . . ?
C22 N3 C21 C2 134.8(8) . . . . ?
Zn1 N3 C21 C2 -32.9(10) . . . . ?
C1 C2 C21 N3 -158.3(9) . . . . ?
C12 C2 C21 N3 -41.3(10) . . . . ?
C3 C2 C21 N3 82.5(10) . . . . ?
C21 N3 C22 C23 -178.6(8) . . . . ?
Zn1 N3 C22 C23 -12.8(13) . . . . ?
N3 C22 C23 C24 -179.2(9) . . . . ?
N3 C22 C23 C29 0.1(14) . . . . ?
C29 C23 C24 C25 -0.2(13) . . . . ?
C22 C23 C24 C25 179.0(8) . . . . ?
C23 C24 C25 C26 -0.7(13) . . . . ?
C24 C25 C26 C27 -0.1(13) . . . . ?
C28 O5 C27 C26 2.4(12) . . . . ?
Tb1 O5 C27 C26 174.6(6) . . . . ?
C28 O5 C27 C29 -175.0(7) . . . . ?
Tb1 O5 C27 C29 -2.8(8) . . . . ?
C25 C26 C27 O5 -175.4(8) . . . . ?
C25 C26 C27 C29 1.8(12) . . . . ?
Zn1 O6 C29 C23 6.0(11) . . . . ?
Tb1 O6 C29 C23 -164.7(6) . . . . ?
Zn1 O6 C29 C27 -172.9(5) . . . . ?
Tb1 O6 C29 C27 16.4(10) . . . . ?
C24 C23 C29 O6 -177.1(7) . . . . ?
C22 C23 C29 O6 3.7(12) . . . . ?
C24 C23 C29 C27 1.9(11) . . . . ?
C22 C23 C29 C27 -177.4(7) . . . . ?
O5 C27 C29 O6 -6.1(10) . . . . ?
C26 C27 C29 O6 176.4(7) . . . . ?
O5 C27 C29 C23 174.9(7) . . . . ?
C26 C27 C29 C23 -2.6(11) . . . . ?
C33 N4 C32 C31 126.2(9) . . . . ?
Zn2 N4 C32 C31 -37.2(10) . . . . ?
C30 C31 C32 N4 -158.4(9) . . . . ?
C50 C31 C32 N4 -38.9(11) . . . . ?
C41 C31 C32 N4 84.2(10) . . . . ?
C32 N4 C33 C34 -179.9(10) . . . . ?
Zn2 N4 C33 C34 -18.3(14) . . . . ?
N4 C33 C34 C35 178.7(10) . . . . ?
N4 C33 C34 C40 -3.4(16) . . . . ?
C40 C34 C35 C36 -0.9(16) . . . . ?
C33 C34 C35 C36 177.0(10) . . . . ?
C34 C35 C36 C37 -2.6(17) . . . . ?
C35 C36 C37 C38 2.2(15) . . . . ?
C39 O7 C38 C37 -2.7(12) . . . . ?
Tb1 O7 C38 C37 -173.5(7) . . . . ?
C39 O7 C38 C40 175.7(7) . . . . ?
Tb1 O7 C38 C40 4.9(8) . . . . ?
C36 C37 C38 O7 179.9(8) . . . . ?
C36 C37 C38 C40 1.6(13) . . . . ?
Zn2 O8 C40 C34 10.7(13) . . . . ?
Tb1 O8 C40 C34 -180.0(7) . . . . ?
Zn2 O8 C40 C38 -168.2(6) . . . . ?
Tb1 O8 C40 C38 1.1(12) . . . . ?
C35 C34 C40 O8 -174.4(9) . . . . ?
C33 C34 C40 O8 7.8(15) . . . . ?
C35 C34 C40 C38 4.5(13) . . . . ?
C33 C34 C40 C38 -173.3(8) . . . . ?
O7 C38 C40 O8 -4.3(11) . . . . ?
C37 C38 C40 O8 174.1(8) . . . . ?
O7 C38 C40 C34 176.7(8) . . . . ?
C37 C38 C40 C34 -4.9(12) . . . . ?
C42 N5 C41 C31 142.3(10) . . . . ?
Zn2 N5 C41 C31 -30.3(11) . . . . ?
C30 C31 C41 N5 -159.4(9) . . . . ?
C50 C31 C41 N5 81.1(11) . . . . ?
C32 C31 C41 N5 -41.9(12) . . . . ?
C41 N5 C42 C43 177.4(9) . . . . ?
Zn2 N5 C42 C43 -10.8(14) . . . . ?
N5 C42 C43 C49 5.1(15) . . . . ?
N5 C42 C43 C44 -173.9(9) . . . . ?
C49 C43 C44 C45 -1.7(14) . . . . ?
C42 C43 C44 C45 177.3(10) . . . . ?
C43 C44 C45 C46 0.4(16) . . . . ?
C44 C45 C46 C47 0.7(15) . . . . ?
C45 C46 C47 O9 -179.4(8) . . . . ?
C45 C46 C47 C49 -0.5(13) . . . . ?
C48 O9 C47 C46 -1.9(11) . . . . ?
Tb1 O9 C47 C46 166.3(7) . . . . ?
C48 O9 C47 C49 179.2(7) . . . . ?
Tb1 O9 C47 C49 -12.6(8) . . . . ?
Zn2 O10 C49 C43 -0.1(11) . . . . ?
Tb1 O10 C49 C43 -159.5(6) . . . . ?
Zn2 O10 C49 C47 177.9(5) . . . . ?
Tb1 O10 C49 C47 18.6(10) . . . . ?
C44 C43 C49 O10 179.8(8) . . . . ?
C42 C43 C49 O10 0.9(13) . . . . ?
C44 C43 C49 C47 1.7(12) . . . . ?
C42 C43 C49 C47 -177.2(8) . . . . ?
C46 C47 C49 O10 -178.9(8) . . . . ?
O9 C47 C49 O10 0.1(10) . . . . ?
C46 C47 C49 C43 -0.7(12) . . . . ?
O9 C47 C49 C43 178.3(7) . . . . ?
C51 N6 C50 C31 132.7(9) . . . . ?
Zn2 N6 C50 C31 -33.1(10) . . . . ?
C30 C31 C50 N6 -160.7(8) . . . . ?
C41 C31 C50 N6 -42.0(11) . . . . ?
C32 C31 C50 N6 80.5(10) . . . . ?
C50 N6 C51 C52 179.2(9) . . . . ?
Zn2 N6 C51 C52 -16.4(13) . . . . ?
N6 C51 C52 C53 -177.6(9) . . . . ?
N6 C51 C52 C58 0.6(15) . . . . ?
C51 C52 C53 C54 178.8(9) . . . . ?
C58 C52 C53 C54 0.4(14) . . . . ?
C52 C53 C54 C55 -3.5(16) . . . . ?
C53 C54 C55 C56 3.0(15) . . . . ?
C54 C55 C56 O11 -179.2(9) . . . . ?
C54 C55 C56 C58 0.6(14) . . . . ?
C57 O11 C56 C55 -3.2(12) . . . . ?
C57 O11 C56 C58 176.9(7) . . . . ?
Zn2 O12 C58 C56 -173.4(5) . . . . ?
Tb1 O12 C58 C56 10.1(11) . . . . ?
Zn2 O12 C58 C52 5.6(11) . . . . ?
Tb1 O12 C58 C52 -171.0(5) . . . . ?
C55 C56 C58 O12 175.5(8) . . . . ?
O11 C56 C58 O12 -4.6(11) . . . . ?
C55 C56 C58 C52 -3.5(12) . . . . ?
O11 C56 C58 C52 176.3(7) . . . . ?
C53 C52 C58 O12 -176.0(8) . . . . ?
C51 C52 C58 O12 5.7(13) . . . . ?
C53 C52 C58 C56 2.9(11) . . . . ?
C51 C52 C58 C56 -175.3(8) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_181205_boff2
_database_code_depnum_ccdc_archive 'CCDC 2303373'
loop_
_audit_author_name
_audit_author_address
'Kazuma Takahara'
;Okayama University
Japan
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C61 H72 Mn2 N7 O18 Tb'
_chemical_formula_moiety         'C61 H72 Mn2 N7 O18 Tb'
_chemical_formula_weight         1460.08
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   15.7164(8)
_cell_length_b                   15.9773(9)
_cell_length_c                   24.5892(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     6174.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    50458
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    188
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.700
_exptl_crystal_size_mid          0.650
_exptl_crystal_size_min          0.450
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2984.00
_exptl_absorpt_coefficient_mu    1.611
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.205
_exptl_absorpt_correction_T_max  0.484

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      188
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            60028
_diffrn_reflns_av_unetI/netI     0.0270
_diffrn_reflns_av_R_equivalents  0.0230
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.005
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14086
_reflns_number_gt                13606
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.825
_reflns_Friedel_fraction_max     0.993
_reflns_Friedel_fraction_full    0.992

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0204
_refine_ls_R_factor_gt           0.0194
_refine_ls_wR_factor_ref         0.0523
_refine_ls_wR_factor_gt          0.0512
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14086
_refine_ls_number_parameters     805
_refine_ls_goodness_of_fit_ref   0.424
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0680P)²+23.2334P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         0.70
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 5852 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(2)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
International Tables 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)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.60848(2) 0.93556(2) 0.09487(2) 0.02435(4) Uani 1 1 d . . . . .
Mn1 Mn 0.42937(3) 1.01627(3) 0.04523(2) 0.02300(9) Uani 1 1 d . . . . .
Mn2 Mn 0.78703(3) 0.85965(3) 0.14858(2) 0.02259(9) Uani 1 1 d . . . . .
O1 O 0.45724(13) 0.91856(12) 0.10259(9) 0.0244(4) Uani 1 1 d . . . . .
O2 O 0.53554(14) 0.95327(13) 0.00969(8) 0.0255(4) Uani 1 1 d . . . . .
O3 O 0.53593(12) 1.06821(13) 0.09003(9) 0.0252(4) Uani 1 1 d . . . . .
O4 O 0.75925(13) 0.94806(13) 0.08504(8) 0.0254(4) Uani 1 1 d . . . . .
O5 O 0.68199(13) 0.80404(13) 0.10625(8) 0.0251(4) Uani 1 1 d . . . . .
O6 O 0.67946(13) 0.92920(15) 0.18076(8) 0.0251(4) Uani 1 1 d . . . . .
O7 O 0.53009(14) 0.81893(14) 0.17239(9) 0.0278(4) Uani 1 1 d . . . . .
O8 O 0.67657(15) 0.87291(15) -0.00612(9) 0.0309(5) Uani 1 1 d . . . . .
O9 O 0.68216(14) 1.09400(14) 0.13772(10) 0.0310(5) Uani 1 1 d . . . . .
O10 O 0.68621(14) 1.05478(14) 0.01992(9) 0.0298(5) Uani 1 1 d . . . . .
O11 O 0.54258(15) 0.77928(14) 0.05248(10) 0.0298(5) Uani 1 1 d . . . . .
O12 O 0.53206(14) 1.00026(15) 0.19683(9) 0.0303(5) Uani 1 1 d . . . . .
O72 O 1.1212(3) 0.9562(2) 0.17106(18) 0.0783(11) Uani 1 1 d . . . . .
O73 O 1.0728(5) 1.0703(4) 0.1988(2) 0.138(2) Uani 1 1 d . . . . .
O74 O 1.1003(2) 1.0559(2) 0.11462(14) 0.0685(9) Uani 1 1 d . . . . .
O78 O 0.5028(5) 1.2489(5) -0.1044(3) 0.162(3) Uani 1 1 d . . . . .
H78 H 0.5153 1.2311 -0.0732 0.194 Uiso 1 1 calc R U . . .
O79 O 0.2318(4) 1.2641(5) 0.1488(4) 0.165(4) Uani 1 1 d . . . . .
H79 H 0.2714 1.2870 0.1314 0.197 Uiso 1 1 calc R U . . .
O80 O 0.3444(2) 1.0312(2) -0.20876(13) 0.0613(9) Uani 1 1 d . . . . .
H80 H 0.3693 1.0214 -0.2383 0.074 Uiso 1 1 calc R U . . .
N1 N 0.30082(17) 0.96309(17) 0.04631(12) 0.0296(6) Uani 1 1 d . . . . .
N2 N 0.39987(19) 1.05176(18) -0.03921(11) 0.0337(6) Uani 1 1 d . . . . .
N3 N 0.36740(17) 1.13442(18) 0.06647(12) 0.0312(6) Uani 1 1 d . . . . .
N4 N 0.91668(16) 0.86490(18) 0.11537(11) 0.0296(6) Uani 1 1 d . . . . .
N5 N 0.81783(18) 0.72983(17) 0.17136(12) 0.0304(6) Uani 1 1 d . . . . .
N6 N 0.84501(17) 0.89033(18) 0.22698(11) 0.0284(6) Uani 1 1 d . . . . .
N71 N 1.1000(3) 1.0279(2) 0.16110(16) 0.0561(9) Uani 1 1 d . . . . .
C2 C 0.2561(2) 1.0945(2) -0.00287(15) 0.0324(7) Uani 1 1 d . . . . .
C3 C 0.66208(19) 0.95230(18) 0.23090(12) 0.0238(6) Uani 1 1 d . . . . .
C7 C 0.6369(2) 0.9009(2) -0.05222(13) 0.0282(6) Uani 1 1 d . . . . .
C8 C 0.4864(2) 1.20718(19) 0.11097(12) 0.0259(6) Uani 1 1 d . . . . .
C9 C 0.58164(19) 0.98957(19) 0.24215(13) 0.0261(6) Uani 1 1 d . . . . .
C10 C 0.55934(19) 0.94391(19) -0.04159(12) 0.0257(6) Uani 1 1 d . . . . .
C11 C 0.4014(2) 1.19916(18) 0.08812(14) 0.0307(6) Uani 1 1 d . . . . .
H11 H 0.3670 1.2480 0.0894 0.037 Uiso 1 1 calc R U . . .
C13 C 0.6624(2) 0.5764(2) 0.12277(14) 0.0316(7) Uani 1 1 d . . . . .
H13 H 0.6912 0.5304 0.1389 0.038 Uiso 1 1 calc R U . . .
C14 C 0.8992(2) 0.9823(2) 0.05204(12) 0.0283(6) Uani 1 1 d . . . . .
C15 C 0.6431(2) 1.2367(2) 0.16144(13) 0.0301(6) Uani 1 1 d . . . . .
H15 H 0.6964 1.2467 0.1785 0.036 Uiso 1 1 calc R U . . .
C16 C 0.65589(19) 0.72576(17) 0.10312(12) 0.0238(6) Uani 1 1 d . . . . .
C17 C 0.77308(19) 1.05116(19) 0.01707(13) 0.0269(6) Uani 1 1 d . . . . .
C18 C 0.5579(2) 1.0122(2) 0.29421(13) 0.0315(7) Uani 1 1 d . . . . .
H18 H 0.5039 1.0370 0.3005 0.038 Uiso 1 1 calc R U . . .
C19 C 0.5451(2) 0.9624(2) -0.13981(14) 0.0355(7) Uani 1 1 d . . . . .
H19 H 0.5133 0.9822 -0.1701 0.043 Uiso 1 1 calc R U . . .
C20 C 0.9486(2) 1.0339(3) 0.01770(15) 0.0386(8) Uani 1 1 d . . . . .
H20 H 1.0088 1.0288 0.0181 0.046 Uiso 1 1 calc R U . . .
C21 C 0.9349(2) 0.8661(2) 0.23304(15) 0.0341(7) Uani 1 1 d . . . . .
H21A H 0.9465 0.8557 0.2720 0.041 Uiso 1 1 calc R U . . .
H21B H 0.9710 0.9135 0.2214 0.041 Uiso 1 1 calc R U . . .
C22 C 0.2705(2) 0.9104(2) 0.08080(13) 0.0290(7) Uani 1 1 d . . . . .
H22 H 0.2105 0.9032 0.0807 0.035 Uiso 1 1 calc R U . . .
C23 C 0.5453(2) 0.6293(2) 0.07130(14) 0.0307(6) Uani 1 1 d . . . . .
H23 H 0.4937 0.6198 0.0521 0.037 Uiso 1 1 calc R U . . .
C24 C 0.6920(2) 0.9639(2) 0.32817(13) 0.0335(7) Uani 1 1 d . . . . .
H24 H 0.7295 0.9549 0.3579 0.040 Uiso 1 1 calc R U . . .
C25 C 0.4492(2) 1.0345(2) 0.20511(15) 0.0349(7) Uani 1 1 d . . . . .
H25A H 0.4199 1.0392 0.1701 0.042 Uiso 1 1 calc R U . . .
H25B H 0.4167 0.9977 0.2293 0.042 Uiso 1 1 calc R U . . .
H25C H 0.4543 1.0901 0.2217 0.042 Uiso 1 1 calc R U . . .
C26 C 0.6988(2) 0.65730(19) 0.12671(12) 0.0270(6) Uani 1 1 d . . . . .
C27 C 0.5046(2) 1.2850(2) 0.13563(13) 0.0296(6) Uani 1 1 d . . . . .
H27 H 0.4627 1.3279 0.1351 0.036 Uiso 1 1 calc R U . . .
C28 C 0.62676(18) 1.16020(19) 0.13792(12) 0.0250(6) Uani 1 1 d . . . . .
C29 C 0.44403(19) 0.80956(19) 0.16660(12) 0.0241(6) Uani 1 1 d . . . . .
C30 C 0.3072(2) 0.7480(2) 0.18585(13) 0.0329(7) Uani 1 1 d . . . . .
H30 H 0.2736 0.7083 0.2050 0.039 Uiso 1 1 calc R U . . .
C31 C 0.6452(2) 1.1173(2) -0.01273(14) 0.0337(7) Uani 1 1 d . . . . .
H31A H 0.5834 1.1140 -0.0074 0.040 Uiso 1 1 calc R U . . .
H31B H 0.6654 1.1729 -0.0019 0.040 Uiso 1 1 calc R U . . .
H31C H 0.6586 1.1077 -0.0511 0.040 Uiso 1 1 calc R U . . .
C32 C 0.94654(19) 0.9210(2) 0.08359(13) 0.0302(7) Uani 1 1 d . . . . .
H32 H 1.0067 0.9229 0.0802 0.036 Uiso 1 1 calc R U . . .
C33 C 0.7779(2) 0.6631(2) 0.15767(13) 0.0310(7) Uani 1 1 d . . . . .
H33 H 0.8026 0.6116 0.1689 0.037 Uiso 1 1 calc R U . . .
C34 C 0.5813(2) 1.3003(2) 0.16029(13) 0.0323(7) Uani 1 1 d . . . . .
H34 H 0.5925 1.3532 0.1764 0.039 Uiso 1 1 calc R U . . .
C35 C 0.6136(2) 0.9986(2) 0.33773(13) 0.0357(7) Uani 1 1 d . . . . .
H35 H 0.5972 1.0133 0.3737 0.043 Uiso 1 1 calc R U . . .
C36 C 0.2698(2) 0.8019(2) 0.14985(14) 0.0303(6) Uani 1 1 d . . . . .
H36 H 0.2099 0.7998 0.1448 0.036 Uiso 1 1 calc R U . . .
C37 C 0.8228(2) 1.0994(2) -0.01700(15) 0.0365(7) Uani 1 1 d . . . . .
H37 H 0.7968 1.1382 -0.0411 0.044 Uiso 1 1 calc R U . . .
C38 C 0.6671(2) 0.8915(2) -0.10436(13) 0.0331(7) Uani 1 1 d . . . . .
H38 H 0.7197 0.8639 -0.1104 0.040 Uiso 1 1 calc R U . . .
C39 C 0.71834(19) 0.9412(2) 0.27520(12) 0.0280(6) Uani 1 1 d . . . . .
C40 C 0.4681(2) 0.7669(2) 0.01985(15) 0.0358(7) Uani 1 1 d . . . . .
H40A H 0.4477 0.8210 0.0064 0.043 Uiso 1 1 calc R U . . .
H40B H 0.4820 0.7306 -0.0110 0.043 Uiso 1 1 calc R U . . .
H40C H 0.4236 0.7405 0.0419 0.043 Uiso 1 1 calc R U . . .
C41 C 0.5132(2) 0.9747(2) -0.08658(13) 0.0305(6) Uani 1 1 d . . . . .
C42 C 0.4351(2) 1.0236(2) -0.08257(13) 0.0338(7) Uani 1 1 d . . . . .
H42 H 0.4072 1.0360 -0.1159 0.041 Uiso 1 1 calc R U . . .
C43 C 0.9607(2) 0.7879(2) 0.20040(14) 0.0317(7) Uani 1 1 d . . . . .
C44 C 0.6205(3) 0.9226(2) -0.14844(13) 0.0383(8) Uani 1 1 d . . . . .
H44 H 0.6416 0.9160 -0.1844 0.046 Uiso 1 1 calc R U . . .
C45 C 0.5874(2) 0.5624(2) 0.09654(15) 0.0342(6) Uani 1 1 d . . . . .
H45 H 0.5637 0.5077 0.0954 0.041 Uiso 1 1 calc R U . . .
C46 C 0.8944(2) 0.7177(2) 0.20546(15) 0.0373(7) Uani 1 1 d . . . . .
H46A H 0.9215 0.6640 0.1953 0.045 Uiso 1 1 calc R U . . .
H46B H 0.8766 0.7133 0.2440 0.045 Uiso 1 1 calc R U . . .
C47 C 0.2778(2) 1.1423(2) 0.04929(16) 0.0368(8) Uani 1 1 d . . . . .
H47A H 0.2647 1.2023 0.0437 0.044 Uiso 1 1 calc R U . . .
H47B H 0.2408 1.1217 0.0790 0.044 Uiso 1 1 calc R U . . .
C49 C 0.7522(2) 0.8247(2) -0.01379(16) 0.0389(8) Uani 1 1 d . . . . .
H49A H 0.7751 0.8081 0.0217 0.047 Uiso 1 1 calc R U . . .
H49B H 0.7389 0.7745 -0.0351 0.047 Uiso 1 1 calc R U . . .
H49C H 0.7946 0.8583 -0.0332 0.047 Uiso 1 1 calc R U . . .
C50 C 0.5790(2) 0.70871(19) 0.07447(12) 0.0258(6) Uani 1 1 d . . . . .
C51 C 1.0445(2) 0.7558(3) 0.22609(16) 0.0426(9) Uani 1 1 d . . . . .
H51A H 1.0881 0.7994 0.2235 0.051 Uiso 1 1 calc R U . . .
H51B H 1.0347 0.7420 0.2644 0.051 Uiso 1 1 calc R U . . .
H51C H 1.0636 0.7057 0.2067 0.051 Uiso 1 1 calc R U . . .
C52 C 0.1735(2) 1.1327(2) -0.02555(17) 0.0409(8) Uani 1 1 d . . . . .
H52A H 0.1574 1.1036 -0.0591 0.049 Uiso 1 1 calc R U . . .
H52B H 0.1279 1.1267 0.0013 0.049 Uiso 1 1 calc R U . . .
H52C H 0.1825 1.1922 -0.0333 0.049 Uiso 1 1 calc R U . . .
C53 C 0.8051(2) 0.9106(2) 0.27050(13) 0.0295(6) Uani 1 1 d . . . . .
H53 H 0.8359 0.9048 0.3036 0.035 Uiso 1 1 calc R U . . .
C54 C 0.3245(2) 1.1055(2) -0.04687(16) 0.0397(8) Uani 1 1 d . . . . .
H54A H 0.2990 1.0930 -0.0828 0.048 Uiso 1 1 calc R U . . .
H54B H 0.3430 1.1647 -0.0472 0.048 Uiso 1 1 calc R U . . .
C55 C 0.2384(2) 1.0013(2) 0.00890(15) 0.0342(7) Uani 1 1 d . . . . .
H55A H 0.1808 0.9958 0.0249 0.041 Uiso 1 1 calc R U . . .
H55B H 0.2389 0.9700 -0.0259 0.041 Uiso 1 1 calc R U . . .
C56 C 0.9795(2) 0.8079(2) 0.14014(15) 0.0362(7) Uani 1 1 d . . . . .
H56A H 1.0367 0.8336 0.1374 0.043 Uiso 1 1 calc R U . . .
H56B H 0.9805 0.7550 0.1192 0.043 Uiso 1 1 calc R U . . .
C57 C 0.7622(2) 1.1062(2) 0.16439(16) 0.0375(8) Uani 1 1 d . . . . .
H57A H 0.7962 1.0549 0.1616 0.045 Uiso 1 1 calc R U . . .
H57B H 0.7928 1.1525 0.1470 0.045 Uiso 1 1 calc R U . . .
H57C H 0.7525 1.1194 0.2028 0.045 Uiso 1 1 calc R U . . .
C58 C 0.9114(2) 1.0912(3) -0.01608(16) 0.0433(9) Uani 1 1 d . . . . .
H58 H 0.9456 1.1254 -0.0389 0.052 Uiso 1 1 calc R U . . .
C59 C 0.3953(2) 0.75156(19) 0.19438(12) 0.0294(6) Uani 1 1 d . . . . .
H59 H 0.4215 0.7141 0.2193 0.035 Uiso 1 1 calc R U . . .
C61 C 0.40703(18) 0.86552(18) 0.12841(11) 0.0224(6) Uani 1 1 d . . . . .
C62 C 0.3183(2) 0.8607(2) 0.12003(12) 0.0259(6) Uani 1 1 d . . . . .
C63 C 0.54777(19) 1.14257(18) 0.11162(11) 0.0234(6) Uani 1 1 d . . . . .
C64 C 0.80957(19) 0.99114(19) 0.05312(12) 0.0242(6) Uani 1 1 d . . . . .
C69 C 0.5699(2) 0.7685(2) 0.21325(13) 0.0315(7) Uani 1 1 d . . . . .
H69A H 0.6311 0.7801 0.2139 0.038 Uiso 1 1 calc R U . . .
H69B H 0.5452 0.7816 0.2488 0.038 Uiso 1 1 calc R U . . .
H69C H 0.5606 0.7092 0.2050 0.038 Uiso 1 1 calc R U . . .
C75 C 0.2664(6) 1.2074(10) 0.1872(3) 0.181(8) Uani 1 1 d . . . . .
H75A H 0.3283 1.2145 0.1887 0.217 Uiso 1 1 calc R U . . .
H75B H 0.2529 1.1499 0.1763 0.217 Uiso 1 1 calc R U . . .
H75C H 0.2420 1.2186 0.2231 0.217 Uiso 1 1 calc R U . . .
C76 C 0.5723(5) 1.2700(4) -0.1301(5) 0.136(4) Uani 1 1 d . . . . .
H76A H 0.5986 1.2199 -0.1459 0.163 Uiso 1 1 calc R U . . .
H76B H 0.6121 1.2962 -0.1046 0.163 Uiso 1 1 calc R U . . .
H76C H 0.5583 1.3096 -0.1592 0.163 Uiso 1 1 calc R U . . .
C77 C 0.2783(4) 1.0854(4) -0.2177(2) 0.0800(19) Uani 1 1 d . . . . .
H77A H 0.2347 1.0576 -0.2397 0.096 Uiso 1 1 calc R U . . .
H77B H 0.2992 1.1350 -0.2369 0.096 Uiso 1 1 calc R U . . .
H77C H 0.2537 1.1023 -0.1828 0.096 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O4 2.390(2) . ?
Tb1 O6 2.391(2) . ?
Tb1 O1 2.400(2) . ?
Tb1 O2 2.404(2) . ?
Tb1 O3 2.409(2) . ?
Tb1 O5 2.414(2) . ?
Tb1 O8 2.883(2) . ?
Tb1 O11 2.897(2) . ?
Tb1 Mn1 3.3281(5) . ?
Tb1 Mn2 3.3302(5) . ?
Mn1 O2 2.136(2) . ?
Mn1 O1 2.149(2) . ?
Mn1 O3 2.170(2) . ?
Mn1 N3 2.187(3) . ?
Mn1 N1 2.192(3) . ?
Mn1 N2 2.202(3) . ?
Mn2 O5 2.144(2) . ?
Mn2 O4 2.151(2) . ?
Mn2 O6 2.172(2) . ?
Mn2 N6 2.188(3) . ?
Mn2 N4 2.197(3) . ?
Mn2 N5 2.202(3) . ?
O1 C61 1.321(3) . ?
O2 C10 1.324(4) . ?
O3 C63 1.315(4) . ?
O4 C64 1.310(4) . ?
O5 C16 1.318(3) . ?
O6 C3 1.316(3) . ?
O7 C29 1.368(4) . ?
O7 C69 1.432(4) . ?
O8 C7 1.369(4) . ?
O8 C49 1.429(4) . ?
O9 C28 1.370(4) . ?
O9 C57 1.432(4) . ?
O10 C17 1.368(4) . ?
O10 C31 1.435(4) . ?
O11 C50 1.375(4) . ?
O11 C40 1.433(4) . ?
O12 C9 1.370(4) . ?
O12 C25 1.427(4) . ?
O72 N71 1.217(5) . ?
O73 N71 1.225(6) . ?
O74 N71 1.227(5) . ?
O78 C76 1.307(9) . ?
O78 H78 0.8400 . ?
O79 C75 1.417(15) . ?
O79 H79 0.8400 . ?
O80 C77 1.370(6) . ?
O80 H80 0.8400 . ?
N1 C22 1.286(4) . ?
N1 C55 1.477(4) . ?
N2 C42 1.283(5) . ?
N2 C54 1.475(4) . ?
N3 C11 1.280(4) . ?
N3 C47 1.476(4) . ?
N4 C32 1.279(4) . ?
N4 C56 1.475(4) . ?
N5 C33 1.282(4) . ?
N5 C46 1.479(4) . ?
N6 C53 1.281(4) . ?
N6 C21 1.472(4) . ?
C2 C47 1.532(5) . ?
C2 C54 1.536(5) . ?
C2 C52 1.539(4) . ?
C2 C55 1.542(5) . ?
C3 C39 1.414(4) . ?
C3 C9 1.425(4) . ?
C7 C38 1.375(5) . ?
C7 C10 1.423(4) . ?
C8 C27 1.413(4) . ?
C8 C63 1.413(4) . ?
C8 C11 1.454(4) . ?
C9 C18 1.381(4) . ?
C10 C41 1.412(4) . ?
C11 H11 0.9500 . ?
C13 C45 1.363(5) . ?
C13 C26 1.417(4) . ?
C13 H13 0.9500 . ?
C14 C20 1.413(5) . ?
C14 C64 1.416(4) . ?
C14 C32 1.454(4) . ?
C15 C28 1.377(4) . ?
C15 C34 1.406(5) . ?
C15 H15 0.9500 . ?
C16 C26 1.410(4) . ?
C16 C50 1.425(4) . ?
C17 C37 1.381(5) . ?
C17 C64 1.426(4) . ?
C18 C35 1.399(5) . ?
C18 H18 0.9500 . ?
C19 C44 1.362(5) . ?
C19 C41 1.416(5) . ?
C19 H19 0.9500 . ?
C20 C58 1.367(5) . ?
C20 H20 0.9500 . ?
C21 C43 1.539(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C62 1.458(4) . ?
C22 H22 0.9500 . ?
C23 C50 1.378(4) . ?
C23 C45 1.401(5) . ?
C23 H23 0.9500 . ?
C24 C35 1.372(5) . ?
C24 C39 1.414(4) . ?
C24 H24 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C33 1.460(5) . ?
C27 C34 1.371(5) . ?
C27 H27 0.9500 . ?
C28 C63 1.428(4) . ?
C29 C59 1.383(4) . ?
C29 C61 1.421(4) . ?
C30 C36 1.368(5) . ?
C30 C59 1.401(5) . ?
C30 H30 0.9500 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35 0.9500 . ?
C36 C62 1.415(4) . ?
C36 H36 0.9500 . ?
C37 C58 1.398(5) . ?
C37 H37 0.9500 . ?
C38 C44 1.399(5) . ?
C38 H38 0.9500 . ?
C39 C53 1.454(4) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.457(5) . ?
C42 H42 0.9500 . ?
C43 C46 1.537(5) . ?
C43 C56 1.544(5) . ?
C43 C51 1.547(4) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53 0.9500 . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 0.9500 . ?
C59 H59 0.9500 . ?
C61 C62 1.412(4) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?

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
O4 Tb1 O6 68.30(7) . . ?
O4 Tb1 O1 177.88(7) . . ?
O6 Tb1 O1 112.80(7) . . ?
O4 Tb1 O2 112.01(7) . . ?
O6 Tb1 O2 175.60(8) . . ?
O1 Tb1 O2 67.05(7) . . ?
O4 Tb1 O3 112.99(7) . . ?
O6 Tb1 O3 107.57(7) . . ?
O1 Tb1 O3 68.58(7) . . ?
O2 Tb1 O3 68.15(7) . . ?
O4 Tb1 O5 67.04(7) . . ?
O6 Tb1 O5 68.73(7) . . ?
O1 Tb1 O5 111.49(7) . . ?
O2 Tb1 O5 115.57(7) . . ?
O3 Tb1 O5 176.14(7) . . ?
O4 Tb1 O8 64.79(7) . . ?
O6 Tb1 O8 124.95(7) . . ?
O1 Tb1 O8 113.35(7) . . ?
O2 Tb1 O8 57.83(7) . . ?
O3 Tb1 O8 116.01(7) . . ?
O5 Tb1 O8 67.67(7) . . ?
O4 Tb1 O11 112.96(7) . . ?
O6 Tb1 O11 116.61(7) . . ?
O1 Tb1 O11 64.97(7) . . ?
O2 Tb1 O11 67.52(7) . . ?
O3 Tb1 O11 124.83(6) . . ?
O5 Tb1 O11 57.50(7) . . ?
O8 Tb1 O11 61.55(7) . . ?
O4 Tb1 Mn1 140.27(5) . . ?
O6 Tb1 Mn1 137.32(5) . . ?
O1 Tb1 Mn1 40.11(5) . . ?
O2 Tb1 Mn1 39.80(5) . . ?
O3 Tb1 Mn1 40.61(5) . . ?
O5 Tb1 Mn1 141.68(5) . . ?
O8 Tb1 Mn1 97.62(5) . . ?
O11 Tb1 Mn1 84.24(5) . . ?
O4 Tb1 Mn2 40.10(5) . . ?
O6 Tb1 Mn2 40.62(5) . . ?
O1 Tb1 Mn2 139.64(5) . . ?
O2 Tb1 Mn2 142.19(5) . . ?
O3 Tb1 Mn2 137.62(5) . . ?
O5 Tb1 Mn2 39.98(5) . . ?
O8 Tb1 Mn2 84.40(5) . . ?
O11 Tb1 Mn2 97.47(5) . . ?
Mn1 Tb1 Mn2 177.826(12) . . ?
O2 Mn1 O1 76.52(8) . . ?
O2 Mn1 O3 77.58(8) . . ?
O1 Mn1 O3 77.71(8) . . ?
O2 Mn1 N3 148.47(10) . . ?
O1 Mn1 N3 124.12(10) . . ?
O3 Mn1 N3 83.82(9) . . ?
O2 Mn1 N1 122.85(10) . . ?
O1 Mn1 N1 84.16(9) . . ?
O3 Mn1 N1 148.61(10) . . ?
N3 Mn1 N1 85.48(10) . . ?
O2 Mn1 N2 84.26(10) . . ?
O1 Mn1 N2 148.09(10) . . ?
O3 Mn1 N2 122.89(10) . . ?
N3 Mn1 N2 84.79(11) . . ?
N1 Mn1 N2 85.25(11) . . ?
O2 Mn1 Tb1 46.10(6) . . ?
O1 Mn1 Tb1 46.01(5) . . ?
O3 Mn1 Tb1 46.30(5) . . ?
N3 Mn1 Tb1 128.56(7) . . ?
N1 Mn1 Tb1 128.68(7) . . ?
N2 Mn1 Tb1 128.59(8) . . ?
O5 Mn2 O4 76.31(8) . . ?
O5 Mn2 O6 77.86(8) . . ?
O4 Mn2 O6 76.74(8) . . ?
O5 Mn2 N6 147.26(10) . . ?
O4 Mn2 N6 125.26(10) . . ?
O6 Mn2 N6 83.60(9) . . ?
O5 Mn2 N4 123.33(9) . . ?
O4 Mn2 N4 83.87(9) . . ?
O6 Mn2 N4 146.90(10) . . ?
N6 Mn2 N4 86.14(10) . . ?
O5 Mn2 N5 84.40(9) . . ?
O4 Mn2 N5 147.98(9) . . ?
O6 Mn2 N5 124.07(10) . . ?
N6 Mn2 N5 83.99(10) . . ?
N4 Mn2 N5 85.80(11) . . ?
O5 Mn2 Tb1 46.34(5) . . ?
O4 Mn2 Tb1 45.71(5) . . ?
O6 Mn2 Tb1 45.76(5) . . ?
N6 Mn2 Tb1 128.23(7) . . ?
N4 Mn2 Tb1 128.34(8) . . ?
N5 Mn2 Tb1 128.99(8) . . ?
C61 O1 Mn1 131.29(18) . . ?
C61 O1 Tb1 134.63(18) . . ?
Mn1 O1 Tb1 93.89(7) . . ?
C10 O2 Mn1 131.59(19) . . ?
C10 O2 Tb1 132.98(19) . . ?
Mn1 O2 Tb1 94.10(8) . . ?
C63 O3 Mn1 131.30(18) . . ?
C63 O3 Tb1 135.08(18) . . ?
Mn1 O3 Tb1 93.09(7) . . ?
C64 O4 Mn2 131.14(19) . . ?
C64 O4 Tb1 134.68(19) . . ?
Mn2 O4 Tb1 94.19(8) . . ?
C16 O5 Mn2 131.37(19) . . ?
C16 O5 Tb1 132.06(18) . . ?
Mn2 O5 Tb1 93.67(8) . . ?
C3 O6 Mn2 130.28(18) . . ?
C3 O6 Tb1 135.97(18) . . ?
Mn2 O6 Tb1 93.62(7) . . ?
C29 O7 C69 116.3(2) . . ?
C7 O8 C49 116.5(3) . . ?
C7 O8 Tb1 115.51(18) . . ?
C49 O8 Tb1 127.6(2) . . ?
C28 O9 C57 116.9(2) . . ?
C17 O10 C31 116.7(2) . . ?
C50 O11 C40 116.5(3) . . ?
C50 O11 Tb1 114.60(17) . . ?
C40 O11 Tb1 127.77(19) . . ?
C9 O12 C25 116.8(2) . . ?
C76 O78 H78 109.5 . . ?
C75 O79 H79 109.5 . . ?
C77 O80 H80 109.5 . . ?
C22 N1 C55 115.8(3) . . ?
C22 N1 Mn1 127.1(2) . . ?
C55 N1 Mn1 116.4(2) . . ?
C42 N2 C54 116.4(3) . . ?
C42 N2 Mn1 127.0(2) . . ?
C54 N2 Mn1 116.1(2) . . ?
C11 N3 C47 116.7(3) . . ?
C11 N3 Mn1 127.6(2) . . ?
C47 N3 Mn1 115.5(2) . . ?
C32 N4 C56 116.1(3) . . ?
C32 N4 Mn2 126.5(2) . . ?
C56 N4 Mn2 116.4(2) . . ?
C33 N5 C46 115.9(3) . . ?
C33 N5 Mn2 127.5(2) . . ?
C46 N5 Mn2 116.5(2) . . ?
C53 N6 C21 116.8(3) . . ?
C53 N6 Mn2 126.1(2) . . ?
C21 N6 Mn2 115.5(2) . . ?
O72 N71 O74 121.9(4) . . ?
O72 N71 O73 117.6(5) . . ?
O74 N71 O73 120.3(5) . . ?
C47 C2 C54 112.1(3) . . ?
C47 C2 C52 107.0(3) . . ?
C54 C2 C52 106.9(3) . . ?
C47 C2 C55 111.4(3) . . ?
C54 C2 C55 111.7(3) . . ?
C52 C2 C55 107.4(3) . . ?
O6 C3 C39 123.8(3) . . ?
O6 C3 C9 118.9(3) . . ?
C39 C3 C9 117.2(3) . . ?
O8 C7 C38 125.4(3) . . ?
O8 C7 C10 113.3(3) . . ?
C38 C7 C10 121.3(3) . . ?
C27 C8 C63 120.0(3) . . ?
C27 C8 C11 115.4(3) . . ?
C63 C8 C11 124.5(3) . . ?
O12 C9 C18 124.6(3) . . ?
O12 C9 C3 113.5(3) . . ?
C18 C9 C3 121.9(3) . . ?
O2 C10 C41 124.2(3) . . ?
O2 C10 C7 118.1(3) . . ?
C41 C10 C7 117.7(3) . . ?
N3 C11 C8 128.0(3) . . ?
N3 C11 H11 116.0 . . ?
C8 C11 H11 116.0 . . ?
C45 C13 C26 122.1(3) . . ?
C45 C13 H13 119.0 . . ?
C26 C13 H13 119.0 . . ?
C20 C14 C64 120.0(3) . . ?
C20 C14 C32 115.5(3) . . ?
C64 C14 C32 124.5(3) . . ?
C28 C15 C34 120.3(3) . . ?
C28 C15 H15 119.9 . . ?
C34 C15 H15 119.9 . . ?
O5 C16 C26 124.3(3) . . ?
O5 C16 C50 118.3(3) . . ?
C26 C16 C50 117.4(3) . . ?
O10 C17 C37 124.9(3) . . ?
O10 C17 C64 113.4(3) . . ?
C37 C17 C64 121.7(3) . . ?
C9 C18 C35 120.0(3) . . ?
C9 C18 H18 120.0 . . ?
C35 C18 H18 120.0 . . ?
C44 C19 C41 121.2(3) . . ?
C44 C19 H19 119.4 . . ?
C41 C19 H19 119.4 . . ?
C58 C20 C14 121.2(3) . . ?
C58 C20 H20 119.4 . . ?
C14 C20 H20 119.4 . . ?
N6 C21 C43 114.5(3) . . ?
N6 C21 H21A 108.6 . . ?
C43 C21 H21A 108.6 . . ?
N6 C21 H21B 108.6 . . ?
C43 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
N1 C22 C62 127.0(3) . . ?
N1 C22 H22 116.5 . . ?
C62 C22 H22 116.5 . . ?
C50 C23 C45 119.7(3) . . ?
C50 C23 H23 120.2 . . ?
C45 C23 H23 120.2 . . ?
C35 C24 C39 121.6(3) . . ?
C35 C24 H24 119.2 . . ?
C39 C24 H24 119.2 . . ?
O12 C25 H25A 109.5 . . ?
O12 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
O12 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C26 C13 119.1(3) . . ?
C16 C26 C33 124.9(3) . . ?
C13 C26 C33 115.9(3) . . ?
C34 C27 C8 121.6(3) . . ?
C34 C27 H27 119.2 . . ?
C8 C27 H27 119.2 . . ?
O9 C28 C15 124.6(3) . . ?
O9 C28 C63 113.5(3) . . ?
C15 C28 C63 121.9(3) . . ?
O7 C29 C59 124.7(3) . . ?
O7 C29 C61 113.9(3) . . ?
C59 C29 C61 121.4(3) . . ?
C36 C30 C59 119.7(3) . . ?
C36 C30 H30 120.1 . . ?
C59 C30 H30 120.1 . . ?
O10 C31 H31A 109.5 . . ?
O10 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
O10 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
N4 C32 C14 127.6(3) . . ?
N4 C32 H32 116.2 . . ?
C14 C32 H32 116.2 . . ?
N5 C33 C26 127.3(3) . . ?
N5 C33 H33 116.4 . . ?
C26 C33 H33 116.4 . . ?
C27 C34 C15 119.2(3) . . ?
C27 C34 H34 120.4 . . ?
C15 C34 H34 120.4 . . ?
C24 C35 C18 119.6(3) . . ?
C24 C35 H35 120.2 . . ?
C18 C35 H35 120.2 . . ?
C30 C36 C62 121.5(3) . . ?
C30 C36 H36 119.3 . . ?
C62 C36 H36 119.3 . . ?
C17 C37 C58 120.1(3) . . ?
C17 C37 H37 120.0 . . ?
C58 C37 H37 120.0 . . ?
C7 C38 C44 120.3(3) . . ?
C7 C38 H38 119.9 . . ?
C44 C38 H38 119.9 . . ?
C3 C39 C24 119.6(3) . . ?
C3 C39 C53 124.6(3) . . ?
C24 C39 C53 115.7(3) . . ?
O11 C40 H40A 109.5 . . ?
O11 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O11 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C10 C41 C19 119.6(3) . . ?
C10 C41 C42 124.5(3) . . ?
C19 C41 C42 115.8(3) . . ?
N2 C42 C41 127.4(3) . . ?
N2 C42 H42 116.3 . . ?
C41 C42 H42 116.3 . . ?
C46 C43 C21 111.8(3) . . ?
C46 C43 C56 111.0(3) . . ?
C21 C43 C56 112.5(3) . . ?
C46 C43 C51 107.6(3) . . ?
C21 C43 C51 106.3(3) . . ?
C56 C43 C51 107.3(3) . . ?
C19 C44 C38 120.0(3) . . ?
C19 C44 H44 120.0 . . ?
C38 C44 H44 120.0 . . ?
C13 C45 C23 119.6(3) . . ?
C13 C45 H45 120.2 . . ?
C23 C45 H45 120.2 . . ?
N5 C46 C43 114.2(3) . . ?
N5 C46 H46A 108.7 . . ?
C43 C46 H46A 108.7 . . ?
N5 C46 H46B 108.7 . . ?
C43 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
N3 C47 C2 114.2(3) . . ?
N3 C47 H47A 108.7 . . ?
C2 C47 H47A 108.7 . . ?
N3 C47 H47B 108.7 . . ?
C2 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
O8 C49 H49A 109.5 . . ?
O8 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O8 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C23 C50 O11 124.9(3) . . ?
C23 C50 C16 122.0(3) . . ?
O11 C50 C16 113.0(3) . . ?
C43 C51 H51A 109.5 . . ?
C43 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C43 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C2 C52 H52A 109.5 . . ?
C2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N6 C53 C39 127.6(3) . . ?
N6 C53 H53 116.2 . . ?
C39 C53 H53 116.2 . . ?
N2 C54 C2 113.9(3) . . ?
N2 C54 H54A 108.8 . . ?
C2 C54 H54A 108.8 . . ?
N2 C54 H54B 108.8 . . ?
C2 C54 H54B 108.8 . . ?
H54A C54 H54B 107.7 . . ?
N1 C55 C2 113.3(3) . . ?
N1 C55 H55A 108.9 . . ?
C2 C55 H55A 108.9 . . ?
N1 C55 H55B 108.9 . . ?
C2 C55 H55B 108.9 . . ?
H55A C55 H55B 107.7 . . ?
N4 C56 C43 113.3(3) . . ?
N4 C56 H56A 108.9 . . ?
C43 C56 H56A 108.9 . . ?
N4 C56 H56B 108.9 . . ?
C43 C56 H56B 108.9 . . ?
H56A C56 H56B 107.7 . . ?
O9 C57 H57A 109.5 . . ?
O9 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
O9 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C20 C58 C37 119.9(3) . . ?
C20 C58 H58 120.0 . . ?
C37 C58 H58 120.0 . . ?
C29 C59 C30 120.0(3) . . ?
C29 C59 H59 120.0 . . ?
C30 C59 H59 120.0 . . ?
O1 C61 C29 118.5(3) . . ?
O1 C61 C62 123.7(3) . . ?
C29 C61 C62 117.8(3) . . ?
C61 C62 C36 119.5(3) . . ?
C61 C62 C22 125.2(3) . . ?
C36 C62 C22 115.3(3) . . ?
O3 C63 C8 124.0(3) . . ?
O3 C63 C28 119.0(3) . . ?
C8 C63 C28 117.0(3) . . ?
O4 C64 C14 124.0(3) . . ?
O4 C64 C17 118.9(3) . . ?
C14 C64 C17 117.1(3) . . ?
O7 C69 H69A 109.5 . . ?
O7 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
O7 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O79 C75 H75A 109.5 . . ?
O79 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
O79 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O78 C76 H76A 109.5 . . ?
O78 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
O78 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O80 C77 H77A 109.5 . . ?
O80 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
O80 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?

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
Mn2 O6 C3 C39 6.1(4) . . . . ?
Tb1 O6 C3 C39 -179.2(2) . . . . ?
Mn2 O6 C3 C9 -172.8(2) . . . . ?
Tb1 O6 C3 C9 1.8(4) . . . . ?
C49 O8 C7 C38 -5.0(5) . . . . ?
Tb1 O8 C7 C38 167.8(3) . . . . ?
C49 O8 C7 C10 176.4(3) . . . . ?
Tb1 O8 C7 C10 -10.8(3) . . . . ?
C25 O12 C9 C18 -2.3(5) . . . . ?
C25 O12 C9 C3 177.8(3) . . . . ?
O6 C3 C9 O12 -2.8(4) . . . . ?
C39 C3 C9 O12 178.2(3) . . . . ?
O6 C3 C9 C18 177.4(3) . . . . ?
C39 C3 C9 C18 -1.7(4) . . . . ?
Mn1 O2 C10 C41 -2.1(4) . . . . ?
Tb1 O2 C10 C41 -165.5(2) . . . . ?
Mn1 O2 C10 C7 177.2(2) . . . . ?
Tb1 O2 C10 C7 13.9(4) . . . . ?
O8 C7 C10 O2 1.1(4) . . . . ?
C38 C7 C10 O2 -177.6(3) . . . . ?
O8 C7 C10 C41 -179.5(3) . . . . ?
C38 C7 C10 C41 1.8(4) . . . . ?
C47 N3 C11 C8 176.6(3) . . . . ?
Mn1 N3 C11 C8 -9.3(5) . . . . ?
C27 C8 C11 N3 -175.7(3) . . . . ?
C63 C8 C11 N3 1.7(6) . . . . ?
Mn2 O5 C16 C26 -4.0(4) . . . . ?
Tb1 O5 C16 C26 -159.5(2) . . . . ?
Mn2 O5 C16 C50 175.45(19) . . . . ?
Tb1 O5 C16 C50 20.0(4) . . . . ?
C31 O10 C17 C37 -4.1(5) . . . . ?
C31 O10 C17 C64 176.3(3) . . . . ?
O12 C9 C18 C35 -179.9(3) . . . . ?
C3 C9 C18 C35 0.0(5) . . . . ?
C64 C14 C20 C58 -1.9(6) . . . . ?
C32 C14 C20 C58 176.7(4) . . . . ?
C53 N6 C21 C43 135.8(3) . . . . ?
Mn2 N6 C21 C43 -30.3(4) . . . . ?
C55 N1 C22 C62 176.4(3) . . . . ?
Mn1 N1 C22 C62 -13.9(5) . . . . ?
O5 C16 C26 C13 177.1(3) . . . . ?
C50 C16 C26 C13 -2.4(4) . . . . ?
O5 C16 C26 C33 -0.2(5) . . . . ?
C50 C16 C26 C33 -179.7(3) . . . . ?
C45 C13 C26 C16 0.5(5) . . . . ?
C45 C13 C26 C33 177.9(3) . . . . ?
C63 C8 C27 C34 0.4(5) . . . . ?
C11 C8 C27 C34 177.9(3) . . . . ?
C57 O9 C28 C15 0.5(5) . . . . ?
C57 O9 C28 C63 -178.7(3) . . . . ?
C34 C15 C28 O9 -178.8(3) . . . . ?
C34 C15 C28 C63 0.3(5) . . . . ?
C69 O7 C29 C59 -4.7(4) . . . . ?
C69 O7 C29 C61 175.5(3) . . . . ?
C56 N4 C32 C14 176.9(3) . . . . ?
Mn2 N4 C32 C14 -15.6(5) . . . . ?
C20 C14 C32 N4 -176.4(3) . . . . ?
C64 C14 C32 N4 2.1(5) . . . . ?
C46 N5 C33 C26 176.8(3) . . . . ?
Mn2 N5 C33 C26 -4.6(5) . . . . ?
C16 C26 C33 N5 4.8(5) . . . . ?
C13 C26 C33 N5 -172.5(3) . . . . ?
C8 C27 C34 C15 -0.5(5) . . . . ?
C28 C15 C34 C27 0.2(5) . . . . ?
C39 C24 C35 C18 -0.1(6) . . . . ?
C9 C18 C35 C24 1.0(5) . . . . ?
C59 C30 C36 C62 1.1(5) . . . . ?
O10 C17 C37 C58 179.2(3) . . . . ?
C64 C17 C37 C58 -1.1(6) . . . . ?
O8 C7 C38 C44 179.8(3) . . . . ?
C10 C7 C38 C44 -1.7(5) . . . . ?
O6 C3 C39 C24 -176.5(3) . . . . ?
C9 C3 C39 C24 2.5(5) . . . . ?
O6 C3 C39 C53 6.1(5) . . . . ?
C9 C3 C39 C53 -174.9(3) . . . . ?
C35 C24 C39 C3 -1.7(5) . . . . ?
C35 C24 C39 C53 175.9(3) . . . . ?
O2 C10 C41 C19 179.0(3) . . . . ?
C7 C10 C41 C19 -0.3(4) . . . . ?
O2 C10 C41 C42 2.5(5) . . . . ?
C7 C10 C41 C42 -176.8(3) . . . . ?
C44 C19 C41 C10 -1.2(5) . . . . ?
C44 C19 C41 C42 175.5(3) . . . . ?
C54 N2 C42 C41 175.2(3) . . . . ?
Mn1 N2 C42 C41 -13.1(5) . . . . ?
C10 C41 C42 N2 5.9(6) . . . . ?
C19 C41 C42 N2 -170.7(3) . . . . ?
N6 C21 C43 C46 -44.4(4) . . . . ?
N6 C21 C43 C56 81.3(4) . . . . ?
N6 C21 C43 C51 -161.5(3) . . . . ?
C41 C19 C44 C38 1.4(5) . . . . ?
C7 C38 C44 C19 0.1(5) . . . . ?
C26 C13 C45 C23 1.7(5) . . . . ?
C50 C23 C45 C13 -1.7(5) . . . . ?
C33 N5 C46 C43 154.2(3) . . . . ?
Mn2 N5 C46 C43 -24.5(4) . . . . ?
C21 C43 C46 N5 77.9(4) . . . . ?
C56 C43 C46 N5 -48.7(4) . . . . ?
C51 C43 C46 N5 -165.8(3) . . . . ?
C11 N3 C47 C2 144.1(3) . . . . ?
Mn1 N3 C47 C2 -30.7(4) . . . . ?
C54 C2 C47 N3 -43.7(4) . . . . ?
C52 C2 C47 N3 -160.5(3) . . . . ?
C55 C2 C47 N3 82.3(4) . . . . ?
C45 C23 C50 O11 -178.4(3) . . . . ?
C45 C23 C50 C16 -0.4(5) . . . . ?
C40 O11 C50 C23 -5.9(5) . . . . ?
Tb1 O11 C50 C23 163.2(3) . . . . ?
C40 O11 C50 C16 175.9(3) . . . . ?
Tb1 O11 C50 C16 -15.0(3) . . . . ?
O5 C16 C50 C23 -177.1(3) . . . . ?
C26 C16 C50 C23 2.4(4) . . . . ?
O5 C16 C50 O11 1.2(4) . . . . ?
C26 C16 C50 O11 -179.3(3) . . . . ?
C21 N6 C53 C39 176.1(3) . . . . ?
Mn2 N6 C53 C39 -19.4(5) . . . . ?
C3 C39 C53 N6 1.3(6) . . . . ?
C24 C39 C53 N6 -176.1(3) . . . . ?
C42 N2 C54 C2 144.6(3) . . . . ?
Mn1 N2 C54 C2 -28.0(4) . . . . ?
C47 C2 C54 N2 79.9(4) . . . . ?
C52 C2 C54 N2 -163.1(3) . . . . ?
C55 C2 C54 N2 -45.9(4) . . . . ?
C22 N1 C55 C2 141.8(3) . . . . ?
Mn1 N1 C55 C2 -29.1(4) . . . . ?
C47 C2 C55 N1 -44.7(4) . . . . ?
C54 C2 C55 N1 81.5(4) . . . . ?
C52 C2 C55 N1 -161.6(3) . . . . ?
C32 N4 C56 C43 139.6(3) . . . . ?
Mn2 N4 C56 C43 -29.3(4) . . . . ?
C46 C43 C56 N4 82.5(4) . . . . ?
C21 C43 C56 N4 -43.7(4) . . . . ?
C51 C43 C56 N4 -160.2(3) . . . . ?
C14 C20 C58 C37 0.0(6) . . . . ?
C17 C37 C58 C20 1.5(6) . . . . ?
O7 C29 C59 C30 179.2(3) . . . . ?
C61 C29 C59 C30 -1.1(5) . . . . ?
C36 C30 C59 C29 0.2(5) . . . . ?
Mn1 O1 C61 C29 -176.92(19) . . . . ?
Tb1 O1 C61 C29 9.6(4) . . . . ?
Mn1 O1 C61 C62 3.5(4) . . . . ?
Tb1 O1 C61 C62 -170.0(2) . . . . ?
O7 C29 C61 O1 0.8(4) . . . . ?
C59 C29 C61 O1 -179.0(3) . . . . ?
O7 C29 C61 C62 -179.6(3) . . . . ?
C59 C29 C61 C62 0.6(4) . . . . ?
O1 C61 C62 C36 -179.8(3) . . . . ?
C29 C61 C62 C36 0.7(4) . . . . ?
O1 C61 C62 C22 2.5(5) . . . . ?
C29 C61 C62 C22 -177.1(3) . . . . ?
C30 C36 C62 C61 -1.6(5) . . . . ?
C30 C36 C62 C22 176.4(3) . . . . ?
N1 C22 C62 C61 3.4(5) . . . . ?
N1 C22 C62 C36 -174.5(3) . . . . ?
Mn1 O3 C63 C8 2.3(4) . . . . ?
Tb1 O3 C63 C8 -166.9(2) . . . . ?
Mn1 O3 C63 C28 -178.21(19) . . . . ?
Tb1 O3 C63 C28 12.5(4) . . . . ?
C27 C8 C63 O3 179.5(3) . . . . ?
C11 C8 C63 O3 2.2(5) . . . . ?
C27 C8 C63 C28 0.1(4) . . . . ?
C11 C8 C63 C28 -177.3(3) . . . . ?
O9 C28 C63 O3 -0.6(4) . . . . ?
C15 C28 C63 O3 -179.9(3) . . . . ?
O9 C28 C63 C8 178.8(3) . . . . ?
C15 C28 C63 C8 -0.4(4) . . . . ?
Mn2 O4 C64 C14 4.9(4) . . . . ?
Tb1 O4 C64 C14 -174.3(2) . . . . ?
Mn2 O4 C64 C17 -174.9(2) . . . . ?
Tb1 O4 C64 C17 6.0(4) . . . . ?
C20 C14 C64 O4 -177.5(3) . . . . ?
C32 C14 C64 O4 4.0(5) . . . . ?
C20 C14 C64 C17 2.2(5) . . . . ?
C32 C14 C64 C17 -176.2(3) . . . . ?
O10 C17 C64 O4 -1.3(4) . . . . ?
C37 C17 C64 O4 179.0(3) . . . . ?
O10 C17 C64 C14 178.9(3) . . . . ?
C37 C17 C64 C14 -0.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O80 H80 O72 . . 2_674 3.011(5) 0.840 2.262 148.5 no

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_170715_off
_database_code_depnum_ccdc_archive 'CCDC 2303372'
loop_
_audit_author_name
_audit_author_address
'Kazuma Takahara'
;Okayama University
Japan
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C62 H64 Cl12 N7 O15 Tb Zn2'
_chemical_formula_moiety         'C62 H64 Cl12 N7 O15 Tb Zn2'
_chemical_formula_weight         1862.35
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.0645(6)
_cell_length_b                   18.5409(11)
_cell_length_c                   16.4406(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.0231(16)
_cell_angle_gamma                90.0000
_cell_volume                     3641.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    27822
_cell_measurement_theta_min      3.03
_cell_measurement_theta_max      27.61
_cell_measurement_temperature    192
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1868.00
_exptl_absorpt_coefficient_mu    2.119
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_T_max  0.530

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      192
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            36037
_diffrn_reflns_av_unetI/netI     0.0694
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         3.031
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             16472
_reflns_number_gt                12564
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.924
_reflns_Friedel_fraction_max     0.977
_reflns_Friedel_fraction_full    0.992

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0846
_refine_ls_R_factor_gt           0.0450
_refine_ls_wR_factor_ref         0.1441
_refine_ls_wR_factor_gt          0.0999
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         16472
_refine_ls_number_parameters     900
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0542P)²+7.6241P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.36
_refine_diff_density_min         -1.48
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 4631 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.006(4)

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)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
Zn Zn 0.2839 1.4301
;
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)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.52084(4) 0.75097(3) 0.22900(3) 0.03241(13) Uani 1 1 d . . . . .
Zn1 Zn 0.59519(11) 0.78978(7) 0.42719(7) 0.0338(3) Uani 1 1 d . . . . .
Zn2 Zn 0.44747(11) 0.70516(7) 0.03300(7) 0.0336(3) Uani 1 1 d . . . . .
Cl2 Cl 1.1020(7) 0.5585(11) 0.5931(7) 0.305(10) Uani 1 1 d . . . . .
Cl3 Cl 0.9504(7) 0.4839(5) 0.6681(6) 0.191(5) Uani 1 1 d . . . . .
Cl4 Cl 0.8745(6) 0.5811(4) 0.5396(4) 0.141(3) Uani 1 1 d . . . . .
Cl5 Cl 0.8499(6) 0.3821(3) 0.4802(3) 0.1119(19) Uani 1 1 d . . . . .
Cl6 Cl 0.7488(4) 0.3398(3) 0.3184(3) 0.0867(13) Uani 1 1 d . . . . .
Cl7 Cl 0.7531(3) 0.2428(3) 0.4532(2) 0.0775(12) Uani 1 1 d . . . . .
Cl8 Cl 1.0679(5) 0.4624(4) 0.1606(4) 0.117(2) Uani 1 1 d . . . . .
Cl9 Cl 0.9730(5) 0.4789(3) 0.3065(4) 0.112(2) Uani 1 1 d . . . . .
Cl10 Cl 0.8321(4) 0.4448(3) 0.1546(4) 0.1051(17) Uani 1 1 d . . . . .
Cl11 Cl 1.0414(4) 0.6094(3) -0.0057(3) 0.1019(17) Uani 1 1 d . . . . .
Cl12 Cl 0.9297(5) 0.5001(3) -0.1080(5) 0.137(3) Uani 1 1 d . . . . .
Cl13 Cl 0.8135(4) 0.6281(3) -0.0771(4) 0.112(2) Uani 1 1 d . . . . .
O1 O 0.4397(6) 0.8915(4) 0.1759(4) 0.0360(17) Uani 1 1 d . . . . .
O2 O 0.5197(6) 0.8482(4) 0.3233(4) 0.0307(16) Uani 1 1 d . . . . .
O3 O 0.7381(6) 0.7013(4) 0.1955(4) 0.0375(17) Uani 1 1 d . . . . .
O4 O 0.6811(5) 0.7574(5) 0.3299(4) 0.0307(14) Uani 1 1 d . . . . .
O5 O 0.3534(7) 0.6409(4) 0.2524(5) 0.0403(18) Uani 1 1 d . . . . .
O6 O 0.4854(6) 0.7137(4) 0.3629(4) 0.0326(16) Uani 1 1 d . . . . .
O7 O 0.6761(7) 0.8626(4) 0.2022(5) 0.0411(19) Uani 1 1 d . . . . .
O8 O 0.5648(5) 0.7770(4) 0.0964(4) 0.0315(16) Uani 1 1 d . . . . .
O9 O 0.3000(5) 0.7914(4) 0.2625(4) 0.0338(16) Uani 1 1 d . . . . .
O10 O 0.3638(5) 0.7521(5) 0.1239(4) 0.0321(14) Uani 1 1 d . . . . .
O11 O 0.6051(7) 0.6087(4) 0.2876(4) 0.0388(18) Uani 1 1 d . . . . .
O12 O 0.5125(6) 0.6481(4) 0.1408(4) 0.0299(15) Uani 1 1 d . . . . .
O13 O 1.041(2) 0.6729(13) 0.7665(13) 0.163(8) Uani 1 1 d . . . . .
O14 O 0.9920(15) 0.7654(11) 0.8047(11) 0.138(6) Uani 1 1 d . . . . .
O15 O 0.9769(11) 0.7589(13) 0.6793(8) 0.133(6) Uani 1 1 d . . . . .
N1 N 0.5306(8) 0.8721(6) 0.4975(6) 0.044(2) Uani 1 1 d . . . . .
N2 N 0.7557(8) 0.8156(5) 0.4881(5) 0.043(2) Uani 1 1 d . . . . .
N3 N 0.5847(8) 0.7231(5) 0.5328(5) 0.040(2) Uani 1 1 d . . . . .
N4 N 0.5469(8) 0.7142(5) -0.0637(5) 0.039(2) Uani 1 1 d . . . . .
N5 N 0.3137(7) 0.7448(7) -0.0503(5) 0.039(2) Uani 1 1 d . . . . .
N6 N 0.3993(8) 0.6025(6) -0.0164(6) 0.041(2) Uani 1 1 d . . . . .
N7 N 0.9864(18) 0.7304(8) 0.7416(11) 0.097(6) Uani 1 1 d . . . . .
C1 C 0.7033(13) 0.8449(10) 0.7074(8) 0.067(4) Uani 1 1 d . . . . .
H1A H 0.6386 0.8423 0.7373 0.080 Uiso 1 1 calc R U . . .
H1B H 0.7335 0.8940 0.7108 0.080 Uiso 1 1 calc R U . . .
H1C H 0.7610 0.8111 0.7317 0.080 Uiso 1 1 calc R U . . .
C2 C 0.6665(12) 0.8249(8) 0.6164(7) 0.049(3) Uani 1 1 d . . . . .
C3 C 0.5549(11) 0.8630(8) 0.5883(7) 0.052(3) Uani 1 1 d . . . . .
H3A H 0.4936 0.8349 0.6072 0.062 Uiso 1 1 calc R U . . .
H3B H 0.5561 0.9111 0.6145 0.062 Uiso 1 1 calc R U . . .
C4 C 0.4848(9) 0.9302(6) 0.4718(7) 0.041(3) Uani 1 1 d . . . . .
H4 H 0.4731 0.9647 0.5125 0.050 Uiso 1 1 calc R U . . .
C5 C 0.4476(8) 0.9508(6) 0.3871(7) 0.037(3) Uani 1 1 d . . . . .
C6 C 0.3890(11) 1.0174(6) 0.3747(7) 0.047(3) Uani 1 1 d . . . . .
H6 H 0.3797 1.0462 0.4211 0.056 Uiso 1 1 calc R U . . .
C7 C 0.3462(11) 1.0410(6) 0.2990(8) 0.050(3) Uani 1 1 d . . . . .
H7 H 0.3055 1.0849 0.2925 0.060 Uiso 1 1 calc R U . . .
C8 C 0.3628(9) 0.9995(6) 0.2294(7) 0.040(3) Uani 1 1 d . . . . .
H8 H 0.3336 1.0155 0.1758 0.048 Uiso 1 1 calc R U . . .
C9 C 0.4207(9) 0.9367(6) 0.2400(7) 0.037(2) Uani 1 1 d . . . . .
C10 C 0.3974(10) 0.9149(8) 0.0943(7) 0.047(3) Uani 1 1 d . . . . .
H10A H 0.4340 0.9602 0.0825 0.057 Uiso 1 1 calc R U . . .
H10B H 0.3164 0.9226 0.0900 0.057 Uiso 1 1 calc R U . . .
H10C H 0.4129 0.8780 0.0548 0.057 Uiso 1 1 calc R U . . .
C11 C 0.4658(9) 0.9106(5) 0.3179(7) 0.034(2) Uani 1 1 d . . . . .
C12 C 0.7561(11) 0.8535(8) 0.5668(7) 0.054(3) Uani 1 1 d . . . . .
H12A H 0.7432 0.9056 0.5560 0.065 Uiso 1 1 calc R U . . .
H12B H 0.8308 0.8481 0.5999 0.065 Uiso 1 1 calc R U . . .
C13 C 0.8476(9) 0.7865(7) 0.4740(8) 0.047(3) Uani 1 1 d . . . . .
H13 H 0.9094 0.7908 0.5163 0.056 Uiso 1 1 calc R U . . .
C14 C 0.8682(8) 0.7477(8) 0.4011(6) 0.038(2) Uani 1 1 d . . . . .
C15 C 0.9751(10) 0.7197(8) 0.4005(8) 0.051(3) Uani 1 1 d . . . . .
H15 H 1.0294 0.7251 0.4478 0.061 Uiso 1 1 calc R U . . .
C16 C 1.0031(10) 0.6853(8) 0.3348(9) 0.053(3) Uani 1 1 d . . . . .
H16 H 1.0759 0.6653 0.3370 0.064 Uiso 1 1 calc R U . . .
C17 C 0.9264(10) 0.6782(7) 0.2624(8) 0.044(3) Uani 1 1 d . . . . .
H17 H 0.9476 0.6553 0.2153 0.053 Uiso 1 1 calc R U . . .
C18 C 0.8227(8) 0.7046(6) 0.2615(6) 0.034(2) Uani 1 1 d . . . . .
C19 C 0.7629(10) 0.6640(7) 0.1242(7) 0.044(3) Uani 1 1 d . . . . .
H19A H 0.7812 0.6136 0.1383 0.053 Uiso 1 1 calc R U . . .
H19B H 0.8268 0.6870 0.1039 0.053 Uiso 1 1 calc R U . . .
H19C H 0.6976 0.6657 0.0815 0.053 Uiso 1 1 calc R U . . .
C20 C 0.7850(7) 0.7380(6) 0.3310(6) 0.031(2) Uani 1 1 d . . . . .
C21 C 0.6524(11) 0.7446(9) 0.6089(6) 0.051(3) Uani 1 1 d . . . . .
H21A H 0.7271 0.7219 0.6121 0.061 Uiso 1 1 calc R U . . .
H21B H 0.6168 0.7267 0.6558 0.061 Uiso 1 1 calc R U . . .
C22 C 0.5070(10) 0.6756(7) 0.5384(7) 0.045(3) Uani 1 1 d . . . . .
H22 H 0.5008 0.6594 0.5924 0.054 Uiso 1 1 calc R U . . .
C23 C 0.4298(10) 0.6445(6) 0.4743(7) 0.040(3) Uani 1 1 d . . . . .
C24 C 0.3567(12) 0.5918(8) 0.4981(9) 0.057(4) Uani 1 1 d . . . . .
H24 H 0.3600 0.5795 0.5545 0.069 Uiso 1 1 calc R U . . .
C25 C 0.2815(12) 0.5583(7) 0.4412(9) 0.054(3) Uani 1 1 d . . . . .
H25 H 0.2309 0.5244 0.4588 0.064 Uiso 1 1 calc R U . . .
C26 C 0.2767(11) 0.5727(7) 0.3571(9) 0.050(3) Uani 1 1 d . . . . .
H26 H 0.2249 0.5480 0.3179 0.060 Uiso 1 1 calc R U . . .
C27 C 0.3485(10) 0.6234(7) 0.3322(7) 0.042(3) Uani 1 1 d . . . . .
C28 C 0.2755(10) 0.6069(7) 0.1917(8) 0.047(3) Uani 1 1 d . . . . .
H28A H 0.1993 0.6207 0.1996 0.056 Uiso 1 1 calc R U . . .
H28B H 0.2836 0.5544 0.1967 0.056 Uiso 1 1 calc R U . . .
H28C H 0.2897 0.6221 0.1371 0.056 Uiso 1 1 calc R U . . .
C29 C 0.4246(9) 0.6631(6) 0.3906(7) 0.033(2) Uani 1 1 d . . . . .
C30 C 0.3493(14) 0.6430(10) -0.2451(8) 0.068(4) Uani 1 1 d . . . . .
H30A H 0.3694 0.6831 -0.2789 0.081 Uiso 1 1 calc R U . . .
H30B H 0.2685 0.6342 -0.2568 0.081 Uiso 1 1 calc R U . . .
H30C H 0.3897 0.5995 -0.2579 0.081 Uiso 1 1 calc R U . . .
C31 C 0.3809(11) 0.6619(7) -0.1536(7) 0.044(3) Uani 1 1 d . . . . .
C32 C 0.5091(11) 0.6695(7) -0.1369(7) 0.049(3) Uani 1 1 d . . . . .
H32A H 0.5430 0.6209 -0.1289 0.059 Uiso 1 1 calc R U . . .
H32B H 0.5359 0.6915 -0.1854 0.059 Uiso 1 1 calc R U . . .
C33 C 0.6224(9) 0.7614(7) -0.0715(5) 0.036(2) Uani 1 1 d . . . . .
H33 H 0.6482 0.7633 -0.1234 0.043 Uiso 1 1 calc R U . . .
C34 C 0.6722(8) 0.8116(6) -0.0107(6) 0.034(2) Uani 1 1 d . . . . .
C35 C 0.7538(9) 0.8584(7) -0.0349(7) 0.044(3) Uani 1 1 d . . . . .
H35 H 0.7718 0.8556 -0.0893 0.053 Uiso 1 1 calc R U . . .
C36 C 0.8068(9) 0.9074(7) 0.0182(7) 0.041(3) Uani 1 1 d . . . . .
H36 H 0.8602 0.9394 0.0005 0.050 Uiso 1 1 calc R U . . .
C37 C 0.7833(9) 0.9110(6) 0.0985(7) 0.040(3) Uani 1 1 d . . . . .
H37 H 0.8226 0.9443 0.1360 0.049 Uiso 1 1 calc R U . . .
C38 C 0.7044(8) 0.8672(6) 0.1239(7) 0.032(2) Uani 1 1 d . . . . .
C39 C 0.7405(10) 0.9076(7) 0.2629(7) 0.046(3) Uani 1 1 d . . . . .
H39A H 0.7248 0.9585 0.2495 0.055 Uiso 1 1 calc R U . . .
H39B H 0.8204 0.8981 0.2631 0.055 Uiso 1 1 calc R U . . .
H39C H 0.7199 0.8969 0.3172 0.055 Uiso 1 1 calc R U . . .
C40 C 0.6430(8) 0.8168(6) 0.0696(7) 0.032(2) Uani 1 1 d . . . . .
C41 C 0.3226(11) 0.7335(8) -0.1385(6) 0.056(4) Uani 1 1 d . . . . .
H41A H 0.3652 0.7739 -0.1584 0.067 Uiso 1 1 calc R U . . .
H41B H 0.2466 0.7338 -0.1703 0.067 Uiso 1 1 calc R U . . .
C42 C 0.2172(9) 0.7632(6) -0.0338(6) 0.041(3) Uani 1 1 d . . . . .
H42 H 0.1598 0.7683 -0.0792 0.049 Uiso 1 1 calc R U . . .
C43 C 0.1860(9) 0.7772(6) 0.0468(7) 0.039(3) Uani 1 1 d . . . . .
C44 C 0.0749(10) 0.7975(7) 0.0491(8) 0.050(3) Uani 1 1 d . . . . .
H44 H 0.0248 0.8009 -0.0008 0.060 Uiso 1 1 calc R U . . .
C45 C 0.0370(11) 0.8127(7) 0.1222(8) 0.051(3) Uani 1 1 d . . . . .
H45 H -0.0398 0.8235 0.1232 0.061 Uiso 1 1 calc R U . . .
C46 C 0.1121(10) 0.8121(7) 0.1951(8) 0.047(3) Uani 1 1 d . . . . .
H46 H 0.0872 0.8243 0.2456 0.057 Uiso 1 1 calc R U . . .
C47 C 0.2218(8) 0.7937(6) 0.1933(6) 0.032(2) Uani 1 1 d . . . . .
C48 C 0.2677(9) 0.8097(7) 0.3387(7) 0.039(3) Uani 1 1 d . . . . .
H48A H 0.2067 0.7780 0.3500 0.046 Uiso 1 1 calc R U . . .
H48B H 0.2423 0.8599 0.3373 0.046 Uiso 1 1 calc R U . . .
H48C H 0.3317 0.8039 0.3820 0.046 Uiso 1 1 calc R U . . .
C49 C 0.2606(8) 0.7726(5) 0.1210(7) 0.032(2) Uani 1 1 d . . . . .
C50 C 0.3398(11) 0.6019(8) -0.1002(7) 0.052(3) Uani 1 1 d . . . . .
H50A H 0.2587 0.6083 -0.0984 0.063 Uiso 1 1 calc R U . . .
H50B H 0.3506 0.5545 -0.1256 0.063 Uiso 1 1 calc R U . . .
C51 C 0.4265(10) 0.5403(7) 0.0146(8) 0.044(3) Uani 1 1 d . . . . .
H51 H 0.4077 0.4998 -0.0200 0.053 Uiso 1 1 calc R U . . .
C52 C 0.4825(9) 0.5250(6) 0.0963(7) 0.037(2) Uani 1 1 d . . . . .
C53 C 0.4958(10) 0.4518(6) 0.1173(9) 0.049(3) Uani 1 1 d . . . . .
H53 H 0.4705 0.4163 0.0773 0.059 Uiso 1 1 calc R U . . .
C54 C 0.5441(11) 0.4301(7) 0.1936(9) 0.054(3) Uani 1 1 d . . . . .
H54 H 0.5514 0.3802 0.2062 0.064 Uiso 1 1 calc R U . . .
C55 C 0.5833(11) 0.4823(6) 0.2538(8) 0.047(3) Uani 1 1 d . . . . .
H55 H 0.6175 0.4682 0.3069 0.056 Uiso 1 1 calc R U . . .
C56 C 0.5704(9) 0.5540(6) 0.2330(7) 0.034(2) Uani 1 1 d . . . . .
C57 C 0.6602(11) 0.5885(7) 0.3660(7) 0.045(3) Uani 1 1 d . . . . .
H57A H 0.7239 0.5572 0.3595 0.054 Uiso 1 1 calc R U . . .
H57B H 0.6078 0.5625 0.3959 0.054 Uiso 1 1 calc R U . . .
H57C H 0.6871 0.6317 0.3968 0.054 Uiso 1 1 calc R U . . .
C58 C 0.5228(9) 0.5783(6) 0.1545(7) 0.038(3) Uani 1 1 d . . . . .
C59 C 0.9746(15) 0.5622(12) 0.6208(10) 0.086(5) Uani 1 1 d . . . . .
H59 H 0.9742 0.6020 0.6618 0.103 Uiso 1 1 calc R U . . .
C60 C 0.8240(11) 0.3114(8) 0.4091(8) 0.059(4) Uani 1 1 d . . . . .
H60 H 0.8975 0.2920 0.3973 0.071 Uiso 1 1 calc R U . . .
C61 C 0.9605(12) 0.4327(8) 0.2123(9) 0.060(4) Uani 1 1 d . . . . .
H61 H 0.9713 0.3800 0.2238 0.073 Uiso 1 1 calc R U . . .
C62 C 0.9438(14) 0.5924(10) -0.0916(11) 0.075(5) Uani 1 1 d . . . . .
H62 H 0.9692 0.6155 -0.1408 0.090 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 2.365(7) . ?
Tb1 O4 2.369(6) . ?
Tb1 O2 2.380(7) . ?
Tb1 O10 2.379(6) . ?
Tb1 O12 2.389(7) . ?
Tb1 O6 2.402(7) . ?
Tb1 O7 2.867(8) . ?
Tb1 O1 2.876(7) . ?
Tb1 O9 2.894(6) . ?
Tb1 O3 2.903(7) . ?
Tb1 Zn2 3.3305(12) . ?
Tb1 Zn1 3.3353(13) . ?
Zn1 N2 2.108(9) . ?
Zn1 O4 2.111(7) . ?
Zn1 O6 2.114(7) . ?
Zn1 O2 2.118(7) . ?
Zn1 N1 2.127(10) . ?
Zn1 N3 2.149(9) . ?
Zn2 N5 2.098(9) . ?
Zn2 O10 2.105(7) . ?
Zn2 O8 2.110(7) . ?
Zn2 N6 2.119(10) . ?
Zn2 O12 2.118(7) . ?
Zn2 N4 2.127(9) . ?
Cl2 C59 1.66(2) . ?
Cl3 C59 1.69(2) . ?
Cl4 C59 1.707(17) . ?
Cl5 C60 1.756(15) . ?
Cl6 C60 1.716(13) . ?
Cl7 C60 1.745(15) . ?
Cl8 C61 1.736(15) . ?
Cl9 C61 1.758(16) . ?
Cl10 C61 1.715(15) . ?
Cl11 C62 1.736(17) . ?
Cl12 C62 1.738(19) . ?
Cl13 C62 1.752(16) . ?
O1 C9 1.391(13) . ?
O1 C10 1.433(13) . ?
O2 C11 1.323(12) . ?
O3 C18 1.383(12) . ?
O3 C19 1.428(13) . ?
O4 C20 1.301(11) . ?
O5 C27 1.362(13) . ?
O5 C28 1.418(13) . ?
O6 C29 1.312(12) . ?
O7 C38 1.380(13) . ?
O7 C39 1.441(13) . ?
O8 C40 1.320(12) . ?
O9 C47 1.374(12) . ?
O9 C48 1.404(12) . ?
O10 C49 1.296(12) . ?
O11 C56 1.379(13) . ?
O11 C57 1.416(13) . ?
O12 C58 1.318(13) . ?
O13 N7 1.29(2) . ?
O14 N7 1.22(2) . ?
O15 N7 1.146(19) . ?
N1 C4 1.256(15) . ?
N1 C3 1.490(14) . ?
N2 C13 1.284(15) . ?
N2 C12 1.471(14) . ?
N3 C22 1.299(16) . ?
N3 C21 1.452(15) . ?
N4 C33 1.282(14) . ?
N4 C32 1.480(13) . ?
N5 C42 1.278(14) . ?
N5 C41 1.483(13) . ?
N6 C51 1.284(16) . ?
N6 C50 1.463(14) . ?
C1 C2 1.545(16) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C21 1.50(2) . ?
C2 C3 1.535(18) . ?
C2 C12 1.537(19) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.452(16) . ?
C4 H4 0.9500 . ?
C5 C11 1.403(16) . ?
C5 C6 1.423(16) . ?
C6 C7 1.353(17) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.357(16) . ?
C8 H8 0.9500 . ?
C9 C11 1.406(15) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.448(17) . ?
C13 H13 0.9500 . ?
C14 C15 1.391(15) . ?
C14 C20 1.431(13) . ?
C15 C16 1.338(18) . ?
C15 H15 0.9500 . ?
C16 C17 1.407(18) . ?
C16 H16 0.9500 . ?
C17 C18 1.342(15) . ?
C17 H17 0.9500 . ?
C18 C20 1.428(15) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.428(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.407(17) . ?
C23 C29 1.411(15) . ?
C24 C25 1.36(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.401(19) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(16) . ?
C26 H26 0.9500 . ?
C27 C29 1.435(17) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.539(16) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C41 1.540(19) . ?
C31 C32 1.538(18) . ?
C31 C50 1.541(18) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.435(15) . ?
C33 H33 0.9500 . ?
C34 C40 1.416(15) . ?
C34 C35 1.411(15) . ?
C35 C36 1.358(17) . ?
C35 H35 0.9500 . ?
C36 C37 1.390(16) . ?
C36 H36 0.9500 . ?
C37 C38 1.360(15) . ?
C37 H37 0.9500 . ?
C38 C40 1.427(15) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.451(16) . ?
C42 H42 0.9500 . ?
C43 C44 1.398(16) . ?
C43 C49 1.414(15) . ?
C44 C45 1.373(19) . ?
C44 H44 0.9500 . ?
C45 C46 1.398(18) . ?
C45 H45 0.9500 . ?
C46 C47 1.371(15) . ?
C46 H46 0.9500 . ?
C47 C49 1.393(15) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.445(17) . ?
C51 H51 0.9500 . ?
C52 C53 1.405(16) . ?
C52 C58 1.412(16) . ?
C53 C54 1.368(18) . ?
C53 H53 0.9500 . ?
C54 C55 1.417(17) . ?
C54 H54 0.9500 . ?
C55 C56 1.376(16) . ?
C55 H55 0.9500 . ?
C56 C58 1.411(16) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 H59 1.0000 . ?
C60 H60 1.0000 . ?
C61 H61 1.0000 . ?
C62 H62 1.0000 . ?

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 111.7(2) . . ?
O8 Tb1 O2 117.9(2) . . ?
O4 Tb1 O2 65.4(3) . . ?
O8 Tb1 O10 65.6(2) . . ?
O4 Tb1 O10 176.1(4) . . ?
O2 Tb1 O10 113.0(3) . . ?
O8 Tb1 O12 66.4(2) . . ?
O4 Tb1 O12 115.2(3) . . ?
O2 Tb1 O12 175.4(3) . . ?
O10 Tb1 O12 66.7(3) . . ?
O8 Tb1 O6 174.5(3) . . ?
O4 Tb1 O6 66.7(2) . . ?
O2 Tb1 O6 66.6(2) . . ?
O10 Tb1 O6 116.3(2) . . ?
O12 Tb1 O6 109.2(2) . . ?
O8 Tb1 O7 58.3(2) . . ?
O4 Tb1 O7 65.4(3) . . ?
O2 Tb1 O7 67.4(2) . . ?
O10 Tb1 O7 110.7(3) . . ?
O12 Tb1 O7 117.1(2) . . ?
O6 Tb1 O7 123.5(2) . . ?
O8 Tb1 O1 69.2(2) . . ?
O4 Tb1 O1 112.2(3) . . ?
O2 Tb1 O1 58.6(2) . . ?
O10 Tb1 O1 64.5(3) . . ?
O12 Tb1 O1 123.7(2) . . ?
O6 Tb1 O1 116.3(2) . . ?
O7 Tb1 O1 60.1(2) . . ?
O8 Tb1 O9 117.0(2) . . ?
O4 Tb1 O9 122.5(2) . . ?
O2 Tb1 O9 65.8(2) . . ?
O10 Tb1 O9 58.3(2) . . ?
O12 Tb1 O9 111.1(2) . . ?
O6 Tb1 O9 67.3(2) . . ?
O7 Tb1 O9 118.7(2) . . ?
O1 Tb1 O9 62.6(2) . . ?
O8 Tb1 O3 64.2(2) . . ?
O4 Tb1 O3 58.5(2) . . ?
O2 Tb1 O3 116.8(2) . . ?
O10 Tb1 O3 120.9(2) . . ?
O12 Tb1 O3 66.1(2) . . ?
O6 Tb1 O3 111.3(2) . . ?
O7 Tb1 O3 64.7(2) . . ?
O1 Tb1 O3 120.5(2) . . ?
O9 Tb1 O3 176.5(3) . . ?
O8 Tb1 Zn2 39.06(16) . . ?
O4 Tb1 Zn2 140.47(16) . . ?
O2 Tb1 Zn2 143.02(17) . . ?
O10 Tb1 Zn2 38.96(16) . . ?
O12 Tb1 Zn2 39.30(17) . . ?
O6 Tb1 Zn2 139.13(17) . . ?
O7 Tb1 Zn2 97.28(15) . . ?
O1 Tb1 Zn2 84.48(14) . . ?
O9 Tb1 Zn2 97.07(14) . . ?
O3 Tb1 Zn2 82.00(14) . . ?
O8 Tb1 Zn1 142.40(16) . . ?
O4 Tb1 Zn1 39.01(16) . . ?
O2 Tb1 Zn1 39.19(17) . . ?
O10 Tb1 Zn1 141.80(16) . . ?
O12 Tb1 Zn1 138.42(17) . . ?
O6 Tb1 Zn1 39.16(17) . . ?
O7 Tb1 Zn1 84.37(15) . . ?
O1 Tb1 Zn1 97.76(14) . . ?
O9 Tb1 Zn1 83.52(14) . . ?
O3 Tb1 Zn1 97.29(14) . . ?
Zn2 Tb1 Zn1 177.69(4) . . ?
N2 Zn1 O4 84.8(3) . . ?
N2 Zn1 O6 149.2(4) . . ?
O4 Zn1 O6 76.8(3) . . ?
N2 Zn1 O2 122.0(3) . . ?
O4 Zn1 O2 74.7(3) . . ?
O6 Zn1 O2 76.7(3) . . ?
N2 Zn1 N1 87.7(4) . . ?
O4 Zn1 N1 150.7(4) . . ?
O6 Zn1 N1 119.9(3) . . ?
O2 Zn1 N1 85.5(3) . . ?
N2 Zn1 N3 84.3(4) . . ?
O4 Zn1 N3 122.6(3) . . ?
O6 Zn1 N3 85.2(3) . . ?
O2 Zn1 N3 151.5(3) . . ?
N1 Zn1 N3 84.6(4) . . ?
N2 Zn1 Tb1 128.1(3) . . ?
O4 Zn1 Tb1 44.93(16) . . ?
O6 Zn1 Tb1 45.84(18) . . ?
O2 Zn1 Tb1 45.25(19) . . ?
N1 Zn1 Tb1 128.1(2) . . ?
N3 Zn1 Tb1 128.8(3) . . ?
N5 Zn2 O10 85.3(3) . . ?
N5 Zn2 O8 120.2(4) . . ?
O10 Zn2 O8 75.1(3) . . ?
N5 Zn2 N6 85.4(4) . . ?
O10 Zn2 N6 120.7(4) . . ?
O8 Zn2 N6 152.3(3) . . ?
N5 Zn2 O12 151.9(3) . . ?
O10 Zn2 O12 76.7(3) . . ?
O8 Zn2 O12 76.0(3) . . ?
N6 Zn2 O12 85.5(3) . . ?
N5 Zn2 N4 87.0(4) . . ?
O10 Zn2 N4 151.0(4) . . ?
O8 Zn2 N4 84.8(3) . . ?
N6 Zn2 N4 86.4(4) . . ?
O12 Zn2 N4 118.8(3) . . ?
N5 Zn2 Tb1 128.2(3) . . ?
O10 Zn2 Tb1 45.30(16) . . ?
O8 Zn2 Tb1 44.92(19) . . ?
N6 Zn2 Tb1 128.4(3) . . ?
O12 Zn2 Tb1 45.61(18) . . ?
N4 Zn2 Tb1 127.0(2) . . ?
C9 O1 C10 116.8(9) . . ?
C9 O1 Tb1 113.6(6) . . ?
C10 O1 Tb1 128.3(7) . . ?
C11 O2 Zn1 130.8(6) . . ?
C11 O2 Tb1 131.7(6) . . ?
Zn1 O2 Tb1 95.6(3) . . ?
C18 O3 C19 116.7(8) . . ?
C18 O3 Tb1 115.1(6) . . ?
C19 O3 Tb1 127.4(6) . . ?
C20 O4 Zn1 130.0(6) . . ?
C20 O4 Tb1 133.3(6) . . ?
Zn1 O4 Tb1 96.1(2) . . ?
C27 O5 C28 117.3(10) . . ?
C29 O6 Zn1 130.2(7) . . ?
C29 O6 Tb1 134.7(7) . . ?
Zn1 O6 Tb1 95.0(3) . . ?
C38 O7 C39 115.5(9) . . ?
C38 O7 Tb1 116.1(6) . . ?
C39 O7 Tb1 127.7(7) . . ?
C40 O8 Zn2 130.5(6) . . ?
C40 O8 Tb1 133.2(6) . . ?
Zn2 O8 Tb1 96.0(3) . . ?
C47 O9 C48 119.2(8) . . ?
C47 O9 Tb1 113.2(6) . . ?
C48 O9 Tb1 127.6(6) . . ?
C49 O10 Zn2 130.4(6) . . ?
C49 O10 Tb1 133.8(6) . . ?
Zn2 O10 Tb1 95.7(2) . . ?
C56 O11 C57 117.3(9) . . ?
C58 O12 Zn2 130.5(7) . . ?
C58 O12 Tb1 133.3(7) . . ?
Zn2 O12 Tb1 95.1(3) . . ?
C4 N1 C3 116.7(10) . . ?
C4 N1 Zn1 127.6(8) . . ?
C3 N1 Zn1 115.3(7) . . ?
C13 N2 C12 117.6(10) . . ?
C13 N2 Zn1 125.3(8) . . ?
C12 N2 Zn1 114.6(8) . . ?
C22 N3 C21 116.7(10) . . ?
C22 N3 Zn1 124.9(8) . . ?
C21 N3 Zn1 116.7(8) . . ?
C33 N4 C32 116.3(9) . . ?
C33 N4 Zn2 127.6(7) . . ?
C32 N4 Zn2 114.9(7) . . ?
C42 N5 C41 115.9(9) . . ?
C42 N5 Zn2 126.5(7) . . ?
C41 N5 Zn2 115.8(8) . . ?
C51 N6 C50 115.6(10) . . ?
C51 N6 Zn2 127.8(8) . . ?
C50 N6 Zn2 116.1(8) . . ?
O15 N7 O14 120.2(19) . . ?
O15 N7 O13 130(2) . . ?
O14 N7 O13 101.9(18) . . ?
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 . . ?
C21 C2 C3 110.4(12) . . ?
C21 C2 C12 112.3(11) . . ?
C3 C2 C12 109.5(11) . . ?
C21 C2 C1 109.4(11) . . ?
C3 C2 C1 107.6(11) . . ?
C12 C2 C1 107.6(11) . . ?
N1 C3 C2 113.3(10) . . ?
N1 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N1 C4 C5 127.6(10) . . ?
N1 C4 H4 116.2 . . ?
C5 C4 H4 116.2 . . ?
C11 C5 C6 118.4(10) . . ?
C11 C5 C4 125.1(10) . . ?
C6 C5 C4 116.5(10) . . ?
C7 C6 C5 122.0(11) . . ?
C7 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C6 C7 C8 119.4(11) . . ?
C6 C7 H7 120.3 . . ?
C8 C7 H7 120.3 . . ?
C9 C8 C7 119.4(11) . . ?
C9 C8 H8 120.3 . . ?
C7 C8 H8 120.3 . . ?
C8 C9 O1 123.8(10) . . ?
C8 C9 C11 122.7(11) . . ?
O1 C9 C11 113.6(9) . . ?
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 119.1(10) . . ?
O2 C11 C5 122.8(10) . . ?
C9 C11 C5 118.1(10) . . ?
N2 C12 C2 112.6(11) . . ?
N2 C12 H12A 109.1 . . ?
C2 C12 H12A 109.1 . . ?
N2 C12 H12B 109.1 . . ?
C2 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
N2 C13 C14 127.7(10) . . ?
N2 C13 H13 116.1 . . ?
C14 C13 H13 116.1 . . ?
C15 C14 C20 119.6(11) . . ?
C15 C14 C13 117.3(9) . . ?
C20 C14 C13 123.2(9) . . ?
C16 C15 C14 121.5(11) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 121.1(11) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C18 C17 C16 118.5(12) . . ?
C18 C17 H17 120.7 . . ?
C16 C17 H17 120.7 . . ?
C17 C18 O3 125.3(10) . . ?
C17 C18 C20 123.3(10) . . ?
O3 C18 C20 111.3(8) . . ?
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 C18 121.5(9) . . ?
O4 C20 C14 122.8(9) . . ?
C18 C20 C14 115.7(8) . . ?
N3 C21 C2 112.7(11) . . ?
N3 C21 H21A 109.0 . . ?
C2 C21 H21A 109.0 . . ?
N3 C21 H21B 109.0 . . ?
C2 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
N3 C22 C23 128.7(11) . . ?
N3 C22 H22 115.7 . . ?
C23 C22 H22 115.7 . . ?
C24 C23 C29 119.8(12) . . ?
C24 C23 C22 116.4(11) . . ?
C29 C23 C22 123.8(11) . . ?
C25 C24 C23 120.6(12) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 121.6(12) . . ?
C24 C25 H25 119.2 . . ?
C26 C25 H25 119.2 . . ?
C27 C26 C25 118.8(12) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
O5 C27 C26 124.2(12) . . ?
O5 C27 C29 114.4(10) . . ?
C26 C27 C29 121.4(11) . . ?
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 124.2(10) . . ?
O6 C29 C27 118.1(9) . . ?
C23 C29 C27 117.7(10) . . ?
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 . . ?
C41 C31 C32 111.3(10) . . ?
C41 C31 C30 107.3(11) . . ?
C32 C31 C30 107.6(10) . . ?
C41 C31 C50 109.8(10) . . ?
C32 C31 C50 111.1(11) . . ?
C30 C31 C50 109.7(11) . . ?
N4 C32 C31 112.6(10) . . ?
N4 C32 H32A 109.1 . . ?
C31 C32 H32A 109.1 . . ?
N4 C32 H32B 109.1 . . ?
C31 C32 H32B 109.1 . . ?
H32A C32 H32B 107.8 . . ?
N4 C33 C34 127.4(9) . . ?
N4 C33 H33 116.3 . . ?
C34 C33 H33 116.3 . . ?
C40 C34 C35 119.7(10) . . ?
C40 C34 C33 123.9(9) . . ?
C35 C34 C33 116.3(10) . . ?
C36 C35 C34 121.0(11) . . ?
C36 C35 H35 119.5 . . ?
C34 C35 H35 119.5 . . ?
C35 C36 C37 120.2(11) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 120.4(11) . . ?
C38 C37 H37 119.8 . . ?
C36 C37 H37 119.8 . . ?
C37 C38 O7 126.7(10) . . ?
C37 C38 C40 121.6(10) . . ?
O7 C38 C40 111.7(9) . . ?
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 123.8(10) . . ?
O8 C40 C38 119.3(9) . . ?
C34 C40 C38 116.9(9) . . ?
N5 C41 C31 112.1(11) . . ?
N5 C41 H41A 109.2 . . ?
C31 C41 H41A 109.2 . . ?
N5 C41 H41B 109.2 . . ?
C31 C41 H41B 109.2 . . ?
H41A C41 H41B 107.9 . . ?
N5 C42 C43 127.0(10) . . ?
N5 C42 H42 116.5 . . ?
C43 C42 H42 116.5 . . ?
C44 C43 C49 119.4(11) . . ?
C44 C43 C42 116.4(11) . . ?
C49 C43 C42 124.2(10) . . ?
C45 C44 C43 121.1(11) . . ?
C45 C44 H44 119.5 . . ?
C43 C44 H44 119.5 . . ?
C44 C45 C46 119.5(12) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 119.7(11) . . ?
C47 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
C46 C47 O9 122.9(10) . . ?
C46 C47 C49 121.9(10) . . ?
O9 C47 C49 115.1(9) . . ?
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 119.1(9) . . ?
O10 C49 C43 122.8(10) . . ?
C47 C49 C43 118.0(10) . . ?
N6 C50 C31 112.2(10) . . ?
N6 C50 H50A 109.2 . . ?
C31 C50 H50A 109.2 . . ?
N6 C50 H50B 109.2 . . ?
C31 C50 H50B 109.2 . . ?
H50A C50 H50B 107.9 . . ?
N6 C51 C52 127.2(11) . . ?
N6 C51 H51 116.4 . . ?
C52 C51 H51 116.4 . . ?
C53 C52 C58 119.5(11) . . ?
C53 C52 C51 116.1(10) . . ?
C58 C52 C51 124.4(10) . . ?
C54 C53 C52 121.9(11) . . ?
C54 C53 H53 119.0 . . ?
C52 C53 H53 119.0 . . ?
C53 C54 C55 119.8(12) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 118.2(12) . . ?
C56 C55 H55 120.9 . . ?
C54 C55 H55 120.9 . . ?
C55 C56 O11 122.4(10) . . ?
C55 C56 C58 123.5(11) . . ?
O11 C56 C58 114.2(9) . . ?
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 119.1(10) . . ?
O12 C58 C52 123.8(10) . . ?
C56 C58 C52 117.0(10) . . ?
Cl2 C59 Cl3 108.4(14) . . ?
Cl2 C59 Cl4 111.9(11) . . ?
Cl3 C59 Cl4 112.8(11) . . ?
Cl2 C59 H59 107.8 . . ?
Cl3 C59 H59 107.8 . . ?
Cl4 C59 H59 107.8 . . ?
Cl6 C60 Cl7 110.7(7) . . ?
Cl6 C60 Cl5 111.9(9) . . ?
Cl7 C60 Cl5 108.6(8) . . ?
Cl6 C60 H60 108.5 . . ?
Cl7 C60 H60 108.5 . . ?
Cl5 C60 H60 108.5 . . ?
Cl10 C61 Cl8 111.5(9) . . ?
Cl10 C61 Cl9 112.6(9) . . ?
Cl8 C61 Cl9 107.4(8) . . ?
Cl10 C61 H61 108.4 . . ?
Cl8 C61 H61 108.4 . . ?
Cl9 C61 H61 108.4 . . ?
Cl11 C62 Cl12 110.2(9) . . ?
Cl11 C62 Cl13 109.9(10) . . ?
Cl12 C62 Cl13 108.8(10) . . ?
Cl11 C62 H62 109.3 . . ?
Cl12 C62 H62 109.3 . . ?
Cl13 C62 H62 109.3 . . ?

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 -141.9(13) . . . . ?
Zn1 N1 C3 C2 31.4(15) . . . . ?
C21 C2 C3 N1 -82.6(14) . . . . ?
C12 C2 C3 N1 41.5(15) . . . . ?
C1 C2 C3 N1 158.2(12) . . . . ?
C3 N1 C4 C5 -176.7(12) . . . . ?
Zn1 N1 C4 C5 11(2) . . . . ?
N1 C4 C5 C11 -6(2) . . . . ?
N1 C4 C5 C6 174.7(13) . . . . ?
C11 C5 C6 C7 3.3(19) . . . . ?
C4 C5 C6 C7 -177.2(13) . . . . ?
C5 C6 C7 C8 -2(2) . . . . ?
C6 C7 C8 C9 0.4(19) . . . . ?
C7 C8 C9 O1 178.8(11) . . . . ?
C7 C8 C9 C11 -0.2(17) . . . . ?
C10 O1 C9 C8 1.7(15) . . . . ?
Tb1 O1 C9 C8 -166.8(9) . . . . ?
C10 O1 C9 C11 -179.2(10) . . . . ?
Tb1 O1 C9 C11 12.3(11) . . . . ?
Zn1 O2 C11 C9 -178.3(7) . . . . ?
Tb1 O2 C11 C9 -18.1(14) . . . . ?
Zn1 O2 C11 C5 -0.9(15) . . . . ?
Tb1 O2 C11 C5 159.2(8) . . . . ?
C8 C9 C11 O2 178.9(10) . . . . ?
O1 C9 C11 O2 -0.1(14) . . . . ?
C8 C9 C11 C5 1.5(16) . . . . ?
O1 C9 C11 C5 -177.6(9) . . . . ?
C6 C5 C11 O2 179.7(10) . . . . ?
C4 C5 C11 O2 0.3(18) . . . . ?
C6 C5 C11 C9 -2.9(16) . . . . ?
C4 C5 C11 C9 177.6(11) . . . . ?
C13 N2 C12 C2 -124.4(12) . . . . ?
Zn1 N2 C12 C2 38.7(13) . . . . ?
C21 C2 C12 N2 37.5(15) . . . . ?
C3 C2 C12 N2 -85.5(14) . . . . ?
C1 C2 C12 N2 157.9(12) . . . . ?
C12 N2 C13 C14 -178.9(13) . . . . ?
Zn1 N2 C13 C14 20(2) . . . . ?
N2 C13 C14 C15 -178.9(13) . . . . ?
N2 C13 C14 C20 2(2) . . . . ?
C20 C14 C15 C16 2(2) . . . . ?
C13 C14 C15 C16 -177.6(14) . . . . ?
C14 C15 C16 C17 2(2) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C16 C17 C18 O3 -179.4(11) . . . . ?
C16 C17 C18 C20 -1.7(19) . . . . ?
C19 O3 C18 C17 2.8(17) . . . . ?
Tb1 O3 C18 C17 173.2(10) . . . . ?
C19 O3 C18 C20 -175.2(10) . . . . ?
Tb1 O3 C18 C20 -4.8(11) . . . . ?
Zn1 O4 C20 C18 167.8(8) . . . . ?
Tb1 O4 C20 C18 -0.6(16) . . . . ?
Zn1 O4 C20 C14 -11.6(16) . . . . ?
Tb1 O4 C20 C14 -179.9(9) . . . . ?
C17 C18 C20 O4 -174.0(11) . . . . ?
O3 C18 C20 O4 4.0(15) . . . . ?
C17 C18 C20 C14 5.4(17) . . . . ?
O3 C18 C20 C14 -176.6(10) . . . . ?
C15 C14 C20 O4 174.1(12) . . . . ?
C13 C14 C20 O4 -6.6(19) . . . . ?
C15 C14 C20 C18 -5.3(17) . . . . ?
C13 C14 C20 C18 174.1(12) . . . . ?
C22 N3 C21 C2 -133.6(12) . . . . ?
Zn1 N3 C21 C2 32.3(13) . . . . ?
C3 C2 C21 N3 43.0(14) . . . . ?
C12 C2 C21 N3 -79.4(14) . . . . ?
C1 C2 C21 N3 161.2(11) . . . . ?
C21 N3 C22 C23 -179.3(12) . . . . ?
Zn1 N3 C22 C23 16.1(18) . . . . ?
N3 C22 C23 C24 177.7(12) . . . . ?
N3 C22 C23 C29 -1(2) . . . . ?
C29 C23 C24 C25 0.3(19) . . . . ?
C22 C23 C24 C25 -178.9(12) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C24 C25 C26 C27 -2(2) . . . . ?
C28 O5 C27 C26 3.1(17) . . . . ?
C28 O5 C27 C29 -176.1(10) . . . . ?
C25 C26 C27 O5 178.6(12) . . . . ?
C25 C26 C27 C29 -2.2(19) . . . . ?
Zn1 O6 C29 C23 -6.6(15) . . . . ?
Tb1 O6 C29 C23 170.1(7) . . . . ?
Zn1 O6 C29 C27 174.0(7) . . . . ?
Tb1 O6 C29 C27 -9.3(15) . . . . ?
C24 C23 C29 O6 176.7(11) . . . . ?
C22 C23 C29 O6 -4.1(17) . . . . ?
C24 C23 C29 C27 -3.9(16) . . . . ?
C22 C23 C29 C27 175.3(11) . . . . ?
O5 C27 C29 O6 3.6(15) . . . . ?
C26 C27 C29 O6 -175.6(11) . . . . ?
O5 C27 C29 C23 -175.8(9) . . . . ?
C26 C27 C29 C23 4.9(17) . . . . ?
C33 N4 C32 C31 -134.9(11) . . . . ?
Zn2 N4 C32 C31 34.1(13) . . . . ?
C41 C31 C32 N4 40.1(14) . . . . ?
C30 C31 C32 N4 157.4(11) . . . . ?
C50 C31 C32 N4 -82.6(13) . . . . ?
C32 N4 C33 C34 179.3(11) . . . . ?
Zn2 N4 C33 C34 12.0(17) . . . . ?
N4 C33 C34 C40 -0.8(18) . . . . ?
N4 C33 C34 C35 -179.8(11) . . . . ?
C40 C34 C35 C36 1.6(17) . . . . ?
C33 C34 C35 C36 -179.3(11) . . . . ?
C34 C35 C36 C37 1.6(18) . . . . ?
C35 C36 C37 C38 -2.2(18) . . . . ?
C36 C37 C38 O7 176.9(10) . . . . ?
C36 C37 C38 C40 -0.4(17) . . . . ?
C39 O7 C38 C37 -2.2(16) . . . . ?
Tb1 O7 C38 C37 -173.6(9) . . . . ?
C39 O7 C38 C40 175.2(9) . . . . ?
Tb1 O7 C38 C40 3.9(10) . . . . ?
Zn2 O8 C40 C34 -8.0(14) . . . . ?
Tb1 O8 C40 C34 163.8(7) . . . . ?
Zn2 O8 C40 C38 173.4(7) . . . . ?
Tb1 O8 C40 C38 -14.8(14) . . . . ?
C35 C34 C40 O8 177.4(10) . . . . ?
C33 C34 C40 O8 -1.6(16) . . . . ?
C35 C34 C40 C38 -4.0(15) . . . . ?
C33 C34 C40 C38 177.0(10) . . . . ?
C37 C38 C40 O8 -177.9(9) . . . . ?
O7 C38 C40 O8 4.5(13) . . . . ?
C37 C38 C40 C34 3.4(15) . . . . ?
O7 C38 C40 C34 -174.2(9) . . . . ?
C42 N5 C41 C31 -131.4(12) . . . . ?
Zn2 N5 C41 C31 34.5(13) . . . . ?
C32 C31 C41 N5 -82.2(13) . . . . ?
C30 C31 C41 N5 160.4(11) . . . . ?
C50 C31 C41 N5 41.2(14) . . . . ?
C41 N5 C42 C43 179.7(12) . . . . ?
Zn2 N5 C42 C43 15.6(19) . . . . ?
N5 C42 C43 C44 179.3(13) . . . . ?
N5 C42 C43 C49 0(2) . . . . ?
C49 C43 C44 C45 -0.3(19) . . . . ?
C42 C43 C44 C45 -179.4(12) . . . . ?
C43 C44 C45 C46 4(2) . . . . ?
C44 C45 C46 C47 -2(2) . . . . ?
C45 C46 C47 O9 -179.5(11) . . . . ?
C45 C46 C47 C49 -2.7(19) . . . . ?
C48 O9 C47 C46 -1.1(16) . . . . ?
Tb1 O9 C47 C46 -179.6(9) . . . . ?
C48 O9 C47 C49 -178.1(10) . . . . ?
Tb1 O9 C47 C49 3.4(11) . . . . ?
Zn2 O10 C49 C47 171.7(8) . . . . ?
Tb1 O10 C49 C47 -6.7(16) . . . . ?
Zn2 O10 C49 C43 -10.9(16) . . . . ?
Tb1 O10 C49 C43 170.6(8) . . . . ?
C46 C47 C49 O10 -176.3(11) . . . . ?
O9 C47 C49 O10 0.7(15) . . . . ?
C46 C47 C49 C43 6.2(16) . . . . ?
O9 C47 C49 C43 -176.8(9) . . . . ?
C44 C43 C49 O10 177.9(11) . . . . ?
C42 C43 C49 O10 -3.1(17) . . . . ?
C44 C43 C49 C47 -4.7(16) . . . . ?
C42 C43 C49 C47 174.3(11) . . . . ?
C51 N6 C50 C31 -138.5(12) . . . . ?
Zn2 N6 C50 C31 34.1(13) . . . . ?
C41 C31 C50 N6 -82.6(13) . . . . ?
C32 C31 C50 N6 40.9(14) . . . . ?
C30 C31 C50 N6 159.6(11) . . . . ?
C50 N6 C51 C52 -178.2(12) . . . . ?
Zn2 N6 C51 C52 10.3(19) . . . . ?
N6 C51 C52 C53 175.7(12) . . . . ?
N6 C51 C52 C58 -4(2) . . . . ?
C58 C52 C53 C54 1.9(18) . . . . ?
C51 C52 C53 C54 -177.8(12) . . . . ?
C52 C53 C54 C55 -1(2) . . . . ?
C53 C54 C55 C56 0.4(19) . . . . ?
C54 C55 C56 O11 179.5(11) . . . . ?
C54 C55 C56 C58 -1.6(18) . . . . ?
C57 O11 C56 C55 2.9(16) . . . . ?
C57 O11 C56 C58 -176.1(10) . . . . ?
Zn2 O12 C58 C56 179.6(7) . . . . ?
Tb1 O12 C58 C56 -15.9(15) . . . . ?
Zn2 O12 C58 C52 -4.4(16) . . . . ?
Tb1 O12 C58 C52 160.0(8) . . . . ?
C55 C56 C58 O12 179.1(10) . . . . ?
O11 C56 C58 O12 -2.0(15) . . . . ?
C55 C56 C58 C52 2.8(17) . . . . ?
O11 C56 C58 C52 -178.2(9) . . . . ?
C53 C52 C58 O12 -178.9(11) . . . . ?
C51 C52 C58 O12 0.8(18) . . . . ?
C53 C52 C58 C56 -2.9(16) . . . . ?
C51 C52 C58 C56 176.8(11) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_181106_aoff2
_database_code_depnum_ccdc_archive 'CCDC 2303375'
loop_
_audit_author_name
_audit_author_address
'Kazuma Takahara'
;Okayama University
Japan
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C62 H68 Cl8 Mn2 N7 O15 Tb'
_chemical_formula_moiety         'C62 H68 Cl8 Mn2 N7 O15 Tb'
_chemical_formula_weight         1703.68
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   23.9154(18)
_cell_length_b                   17.9234(14)
_cell_length_c                   16.4008(11)
_cell_angle_alpha                90.0000
_cell_angle_beta                 98.864(2)
_cell_angle_gamma                90.0000
_cell_volume                     6946.2(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    33488
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.57
_cell_measurement_temperature    188
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.750
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3440.00
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.231
_exptl_absorpt_correction_T_max  0.594

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      188
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            65774
_diffrn_reflns_av_unetI/netI     0.0740
_diffrn_reflns_av_R_equivalents  0.0855
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.004
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             15782
_reflns_number_gt                11370
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0589
_refine_ls_wR_factor_ref         0.1498
_refine_ls_wR_factor_gt          0.1404
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15782
_refine_ls_number_parameters     867
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+30.8145P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.75
_refine_diff_density_min         -1.07
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.5000 0.0000 0.5000 0.03187(10) Uani 1 2 d S . P . .
Tb2 Tb 1.0000 0.0000 0.5000 0.03089(10) Uani 1 2 d S . P . .
Mn1 Mn 0.47326(3) 0.04628(4) 0.30202(4) 0.03213(17) Uani 1 1 d . . . . .
Mn2 Mn 0.96002(3) 0.04565(4) 0.30359(4) 0.03049(17) Uani 1 1 d . . . . .
Cl1 Cl 0.35400(10) -0.18456(15) 0.74880(14) 0.0947(7) Uani 1 1 d . . . . .
Cl2 Cl 0.23409(12) -0.15606(17) 0.7346(2) 0.1303(11) Uani 1 1 d . . . . .
Cl3 Cl 1.2414(3) 0.1903(3) 0.0793(3) 0.258(3) Uani 1 1 d . . . . .
Cl4 Cl 1.16229(12) 0.07796(15) 0.11102(18) 0.1109(9) Uani 1 1 d . . . . .
Cl5 Cl 1.26465(13) -0.25530(19) 0.4967(2) 0.1301(11) Uani 1 1 d . . . . .
Cl6 Cl 1.24173(14) -0.35064(19) 0.62907(18) 0.1240(10) Uani 1 1 d . . . . .
Cl7 Cl 1.25291(10) 0.19813(15) 0.32552(16) 0.1018(8) Uani 1 1 d . . . . .
Cl8 Cl 1.15806(8) 0.29840(12) 0.33247(13) 0.0752(5) Uani 1 1 d . . . . .
O1 O 0.57592(15) -0.12602(19) 0.4832(2) 0.0360(8) Uani 1 1 d . . . . .
O2 O 0.52527(15) -0.03711(18) 0.3696(2) 0.0335(7) Uani 1 1 d . . . . .
O3 O 0.55182(16) 0.14065(18) 0.5620(2) 0.0374(8) Uani 1 1 d . . . . .
O4 O 0.50718(14) 0.10584(18) 0.4126(2) 0.0324(7) Uani 1 1 d . . . . .
O5 O 0.38467(15) -0.0317(2) 0.5237(2) 0.0384(8) Uani 1 1 d . . . . .
O6 O 0.42218(14) 0.00895(18) 0.3904(2) 0.0322(7) Uani 1 1 d . . . . .
O7 O 1.08658(15) -0.1100(2) 0.4753(2) 0.0368(8) Uani 1 1 d . . . . .
O8 O 1.02306(14) -0.02947(18) 0.3655(2) 0.0306(7) Uani 1 1 d . . . . .
O9 O 1.03777(15) 0.14874(19) 0.5615(2) 0.0375(8) Uani 1 1 d . . . . .
O10 O 0.99233(14) 0.10813(17) 0.41286(19) 0.0305(7) Uani 1 1 d . . . . .
O11 O 0.89296(15) -0.0560(2) 0.5350(2) 0.0383(8) Uani 1 1 d . . . . .
O12 O 0.91866(14) -0.00299(17) 0.3977(2) 0.0322(8) Uani 1 1 d . . . . .
O13 O 0.2669(3) -0.0171(5) -0.0391(6) 0.152(4) Uani 1 1 d . . . . .
O14 O 0.2995(3) 0.0596(5) -0.1097(5) 0.131(3) Uani 1 1 d . . . . .
O15 O 0.3475(3) -0.0363(4) -0.0702(4) 0.0965(19) Uani 1 1 d . . . . .
N1 N 0.5213(2) 0.0188(3) 0.2028(3) 0.0439(11) Uani 1 1 d . . . . .
N2 N 0.4679(2) 0.1580(2) 0.2479(3) 0.0380(10) Uani 1 1 d . . . . .
N3 N 0.3980(2) 0.0212(3) 0.2130(3) 0.0419(11) Uani 1 1 d . . . . .
N4 N 1.00465(19) 0.0254(2) 0.1973(3) 0.0380(10) Uani 1 1 d . . . . .
N5 N 0.94509(19) 0.1568(2) 0.2493(3) 0.0382(10) Uani 1 1 d . . . . .
N6 N 0.88400(19) 0.0125(2) 0.2207(3) 0.0372(10) Uani 1 1 d . . . . .
N7 N 0.3052(3) 0.0025(4) -0.0733(4) 0.0643(16) Uani 1 1 d . . . . .
C1 C 0.4325(3) 0.1144(3) 0.0196(3) 0.0526(15) Uani 1 1 d . . . . .
H1A H 0.4625 0.1466 0.0048 0.063 Uiso 1 1 calc R U . . .
H1B H 0.3965 0.1414 0.0108 0.063 Uiso 1 1 calc R U . . .
H1C H 0.4294 0.0696 -0.0151 0.063 Uiso 1 1 calc R U . . .
C2 C 0.4469(3) 0.0917(3) 0.1109(3) 0.0436(13) Uani 1 1 d . . . . .
C3 C 0.5082(3) 0.0636(4) 0.1272(3) 0.0516(15) Uani 1 1 d . . . . .
H3A H 0.5155 0.0331 0.0796 0.062 Uiso 1 1 calc R U . . .
H3B H 0.5340 0.1070 0.1312 0.062 Uiso 1 1 calc R U . . .
C4 C 0.5575(2) -0.0338(3) 0.2020(3) 0.0426(13) Uani 1 1 d . . . . .
H4 H 0.5723 -0.0397 0.1519 0.051 Uiso 1 1 calc R U . . .
C5 C 0.5785(2) -0.0851(3) 0.2671(3) 0.0351(11) Uani 1 1 d . . . . .
C6 C 0.6183(2) -0.1380(3) 0.2485(3) 0.0408(12) Uani 1 1 d . . . . .
H6 H 0.6279 -0.1395 0.1944 0.049 Uiso 1 1 calc R U . . .
C7 C 0.6431(2) -0.1870(3) 0.3063(3) 0.0401(12) Uani 1 1 d . . . . .
H7 H 0.6692 -0.2230 0.2922 0.048 Uiso 1 1 calc R U . . .
C8 C 0.6300(2) -0.1842(3) 0.3869(3) 0.0353(11) Uani 1 1 d . . . . .
H8 H 0.6480 -0.2174 0.4279 0.042 Uiso 1 1 calc R U . . .
C9 C 0.5911(2) -0.1334(3) 0.4063(3) 0.0319(10) Uani 1 1 d . . . . .
C10 C 0.6083(2) -0.1673(3) 0.5482(3) 0.0417(12) Uani 1 1 d . . . . .
H10A H 0.6486 -0.1575 0.5487 0.050 Uiso 1 1 calc R U . . .
H10B H 0.6008 -0.2207 0.5396 0.050 Uiso 1 1 calc R U . . .
H10C H 0.5977 -0.1521 0.6012 0.050 Uiso 1 1 calc R U . . .
C11 C 0.5632(2) -0.0832(3) 0.3471(3) 0.0310(10) Uani 1 1 d . . . . .
C12 C 0.4397(3) 0.1615(3) 0.1614(3) 0.0437(13) Uani 1 1 d . . . . .
H12A H 0.4549 0.2047 0.1344 0.052 Uiso 1 1 calc R U . . .
H12B H 0.3988 0.1703 0.1609 0.052 Uiso 1 1 calc R U . . .
C13 C 0.4898(2) 0.2187(3) 0.2790(3) 0.0362(11) Uani 1 1 d . . . . .
H13 H 0.4866 0.2609 0.2436 0.043 Uiso 1 1 calc R U . . .
C14 C 0.5188(2) 0.2302(3) 0.3621(3) 0.0339(11) Uani 1 1 d . . . . .
C15 C 0.5413(2) 0.3022(3) 0.3809(3) 0.0389(12) Uani 1 1 d . . . . .
H15 H 0.5374 0.3392 0.3390 0.047 Uiso 1 1 calc R U . . .
C16 C 0.5684(2) 0.3197(3) 0.4575(3) 0.0417(12) Uani 1 1 d . . . . .
H16 H 0.5841 0.3681 0.4683 0.050 Uiso 1 1 calc R U . . .
C17 C 0.5733(2) 0.2662(3) 0.5208(3) 0.0389(12) Uani 1 1 d . . . . .
H17 H 0.5920 0.2785 0.5745 0.047 Uiso 1 1 calc R U . . .
C18 C 0.5511(2) 0.1964(3) 0.5051(3) 0.0332(11) Uani 1 1 d . . . . .
C19 C 0.5752(3) 0.1590(3) 0.6449(3) 0.0447(13) Uani 1 1 d . . . . .
H19A H 0.5580 0.2053 0.6610 0.054 Uiso 1 1 calc R U . . .
H19B H 0.6162 0.1658 0.6489 0.054 Uiso 1 1 calc R U . . .
H19C H 0.5674 0.1186 0.6817 0.054 Uiso 1 1 calc R U . . .
C20 C 0.5249(2) 0.1748(3) 0.4248(3) 0.0312(10) Uani 1 1 d . . . . .
C21 C 0.4046(3) 0.0303(3) 0.1250(3) 0.0497(15) Uani 1 1 d . . . . .
H21A H 0.3673 0.0422 0.0925 0.060 Uiso 1 1 calc R U . . .
H21B H 0.4175 -0.0176 0.1043 0.060 Uiso 1 1 calc R U . . .
C22 C 0.3472(3) 0.0135(3) 0.2288(4) 0.0473(14) Uani 1 1 d . . . . .
H22 H 0.3177 0.0169 0.1830 0.057 Uiso 1 1 calc R U . . .
C23 C 0.3301(2) 0.0003(3) 0.3084(3) 0.0387(12) Uani 1 1 d . . . . .
C24 C 0.2720(3) -0.0125(3) 0.3072(4) 0.0487(14) Uani 1 1 d . . . . .
H24 H 0.2465 -0.0070 0.2570 0.058 Uiso 1 1 calc R U . . .
C25 C 0.2519(3) -0.0327(4) 0.3773(4) 0.0513(15) Uani 1 1 d . . . . .
H25 H 0.2126 -0.0420 0.3755 0.062 Uiso 1 1 calc R U . . .
C26 C 0.2885(2) -0.0399(3) 0.4514(4) 0.0430(13) Uani 1 1 d . . . . .
H26 H 0.2742 -0.0543 0.5000 0.052 Uiso 1 1 calc R U . . .
C27 C 0.3451(2) -0.0262(3) 0.4544(3) 0.0367(11) Uani 1 1 d . . . . .
C28 C 0.3665(2) -0.0658(3) 0.5947(3) 0.0433(13) Uani 1 1 d . . . . .
H28A H 0.3516 -0.1157 0.5801 0.052 Uiso 1 1 calc R U . . .
H28B H 0.3368 -0.0352 0.6129 0.052 Uiso 1 1 calc R U . . .
H28C H 0.3987 -0.0695 0.6393 0.052 Uiso 1 1 calc R U . . .
C29 C 0.3678(2) -0.0040(3) 0.3826(3) 0.0334(11) Uani 1 1 d . . . . .
C30 C 0.9022(3) 0.1120(4) 0.0216(3) 0.0509(15) Uani 1 1 d . . . . .
H30A H 0.9292 0.1475 0.0044 0.061 Uiso 1 1 calc R U . . .
H30B H 0.8646 0.1349 0.0156 0.061 Uiso 1 1 calc R U . . .
H30C H 0.9006 0.0672 -0.0130 0.061 Uiso 1 1 calc R U . . .
C31 C 0.9213(2) 0.0901(3) 0.1130(3) 0.0413(12) Uani 1 1 d . . . . .
C32 C 0.9841(2) 0.0678(3) 0.1211(3) 0.0442(13) Uani 1 1 d . . . . .
H32A H 0.9896 0.0372 0.0728 0.053 Uiso 1 1 calc R U . . .
H32B H 1.0072 0.1136 0.1203 0.053 Uiso 1 1 calc R U . . .
C33 C 1.0436(2) -0.0221(3) 0.1922(3) 0.0375(11) Uani 1 1 d . . . . .
H33 H 1.0544 -0.0277 0.1392 0.045 Uiso 1 1 calc R U . . .
C34 C 1.0734(2) -0.0684(3) 0.2566(3) 0.0333(11) Uani 1 1 d . . . . .
C35 C 1.1161(2) -0.1144(3) 0.2338(3) 0.0391(12) Uani 1 1 d . . . . .
H35 H 1.1231 -0.1138 0.1783 0.047 Uiso 1 1 calc R U . . .
C36 C 1.1477(2) -0.1598(3) 0.2900(3) 0.0415(12) Uani 1 1 d . . . . .
H36 H 1.1758 -0.1912 0.2731 0.050 Uiso 1 1 calc R U . . .
C37 C 1.1387(2) -0.1601(3) 0.3718(3) 0.0363(11) Uani 1 1 d . . . . .
H37 H 1.1611 -0.1911 0.4111 0.044 Uiso 1 1 calc R U . . .
C38 C 1.0972(2) -0.1154(3) 0.3958(3) 0.0321(10) Uani 1 1 d . . . . .
C39 C 1.1241(2) -0.1496(3) 0.5370(3) 0.0440(13) Uani 1 1 d . . . . .
H39A H 1.1626 -0.1299 0.5395 0.053 Uiso 1 1 calc R U . . .
H39B H 1.1238 -0.2027 0.5231 0.053 Uiso 1 1 calc R U . . .
H39C H 1.1117 -0.1430 0.5908 0.053 Uiso 1 1 calc R U . . .
C40 C 1.0624(2) -0.0687(3) 0.3393(3) 0.0307(10) Uani 1 1 d . . . . .
C41 C 0.9138(3) 0.1594(3) 0.1651(3) 0.0422(13) Uani 1 1 d . . . . .
H41A H 0.9262 0.2038 0.1368 0.051 Uiso 1 1 calc R U . . .
H41B H 0.8730 0.1656 0.1681 0.051 Uiso 1 1 calc R U . . .
C42 C 0.9681(2) 0.2184(3) 0.2777(3) 0.0350(11) Uani 1 1 d . . . . .
H42 H 0.9648 0.2593 0.2405 0.042 Uiso 1 1 calc R U . . .
C43 C 0.9984(2) 0.2326(3) 0.3598(3) 0.0330(10) Uani 1 1 d . . . . .
C44 C 1.0195(2) 0.3052(3) 0.3755(4) 0.0414(12) Uani 1 1 d . . . . .
H44 H 1.0146 0.3406 0.3319 0.050 Uiso 1 1 calc R U . . .
C45 C 1.0466(2) 0.3265(3) 0.4508(3) 0.0419(13) Uani 1 1 d . . . . .
H45 H 1.0602 0.3761 0.4594 0.050 Uiso 1 1 calc R U . . .
C46 C 1.0544(2) 0.2745(3) 0.5160(3) 0.0387(12) Uani 1 1 d . . . . .
H46 H 1.0735 0.2885 0.5689 0.046 Uiso 1 1 calc R U . . .
C47 C 1.0339(2) 0.2027(3) 0.5019(3) 0.0314(10) Uani 1 1 d . . . . .
C48 C 1.0630(3) 0.1700(3) 0.6427(3) 0.0425(13) Uani 1 1 d . . . . .
H48A H 1.0424 0.2127 0.6609 0.051 Uiso 1 1 calc R U . . .
H48B H 1.1026 0.1839 0.6424 0.051 Uiso 1 1 calc R U . . .
H48C H 1.0613 0.1281 0.6806 0.051 Uiso 1 1 calc R U . . .
C49 C 1.0074(2) 0.1782(3) 0.4235(3) 0.0319(10) Uani 1 1 d . . . . .
C50 C 0.8836(3) 0.0250(3) 0.1320(3) 0.0446(13) Uani 1 1 d . . . . .
H50A H 0.8443 0.0349 0.1054 0.054 Uiso 1 1 calc R U . . .
H50B H 0.8965 -0.0212 0.1073 0.054 Uiso 1 1 calc R U . . .
C51 C 0.8370(2) -0.0084(3) 0.2412(4) 0.0390(12) Uani 1 1 d . . . . .
H51 H 0.8056 -0.0100 0.1982 0.047 Uiso 1 1 calc R U . . .
C52 C 0.8262(2) -0.0301(3) 0.3231(3) 0.0351(11) Uani 1 1 d . . . . .
C53 C 0.7709(2) -0.0551(3) 0.3266(4) 0.0444(13) Uani 1 1 d . . . . .
H53 H 0.7431 -0.0538 0.2785 0.053 Uiso 1 1 calc R U . . .
C54 C 0.7570(2) -0.0816(3) 0.4000(4) 0.0498(14) Uani 1 1 d . . . . .
H54 H 0.7196 -0.0986 0.4021 0.060 Uiso 1 1 calc R U . . .
C55 C 0.7972(2) -0.0836(3) 0.4707(4) 0.0435(13) Uani 1 1 d . . . . .
H55 H 0.7875 -0.1034 0.5204 0.052 Uiso 1 1 calc R U . . .
C56 C 0.8506(2) -0.0574(3) 0.4691(3) 0.0353(11) Uani 1 1 d . . . . .
C57 C 0.8806(2) -0.0925(3) 0.6081(3) 0.0401(12) Uani 1 1 d . . . . .
H57A H 0.8682 -0.1438 0.5947 0.048 Uiso 1 1 calc R U . . .
H57B H 0.8504 -0.0653 0.6297 0.048 Uiso 1 1 calc R U . . .
H57C H 0.9146 -0.0932 0.6499 0.048 Uiso 1 1 calc R U . . .
C58 C 0.8666(2) -0.0283(3) 0.3952(3) 0.0332(11) Uani 1 1 d . . . . .
C59 C 0.2964(5) -0.1584(11) 0.7909(8) 0.211(9) Uani 1 1 d . . . . .
H59A H 0.2939 -0.1923 0.8378 0.253 Uiso 1 1 calc R U . . .
H59B H 0.3041 -0.1079 0.8144 0.253 Uiso 1 1 calc R U . . .
C60 C 1.2023(4) 0.1184(6) 0.0413(7) 0.110(3) Uani 1 1 d . . . . .
H60A H 1.2275 0.0798 0.0235 0.133 Uiso 1 1 calc R U . . .
H60B H 1.1763 0.1350 -0.0082 0.133 Uiso 1 1 calc R U . . .
C61 C 1.2893(3) -0.3270(5) 0.5628(5) 0.077(2) Uani 1 1 d . . . . .
H61A H 1.3257 -0.3119 0.5959 0.092 Uiso 1 1 calc R U . . .
H61B H 1.2965 -0.3714 0.5300 0.092 Uiso 1 1 calc R U . . .
C62 C 1.2269(3) 0.2910(5) 0.3118(6) 0.086(3) Uani 1 1 d . . . . .
H62A H 1.2517 0.3249 0.3489 0.103 Uiso 1 1 calc R U . . .
H62B H 1.2280 0.3069 0.2542 0.103 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O6 2.386(3) . ?
Tb1 O6 2.386(3) 3_656 ?
Tb1 O4 2.399(3) . ?
Tb1 O4 2.399(3) 3_656 ?
Tb1 O2 2.405(3) . ?
Tb1 O2 2.405(3) 3_656 ?
Tb1 O5 2.900(4) 3_656 ?
Tb1 O5 2.900(4) . ?
Tb1 Mn1 3.3167(7) . ?
Tb1 Mn1 3.3167(7) 3_656 ?
Tb2 O12 2.366(3) 3_756 ?
Tb2 O12 2.366(3) . ?
Tb2 O10 2.398(3) . ?
Tb2 O10 2.398(3) 3_756 ?
Tb2 O8 2.413(3) 3_756 ?
Tb2 O8 2.413(3) . ?
Tb2 O11 2.888(3) . ?
Tb2 O11 2.888(3) 3_756 ?
Tb2 Mn2 3.3182(7) 3_756 ?
Tb2 Mn2 3.3182(7) . ?
Mn1 O2 2.141(3) . ?
Mn1 O6 2.141(3) . ?
Mn1 O4 2.153(3) . ?
Mn1 N3 2.183(5) . ?
Mn1 N2 2.186(4) . ?
Mn1 N1 2.189(4) . ?
Mn2 O12 2.142(3) . ?
Mn2 O10 2.153(3) . ?
Mn2 O8 2.155(3) . ?
Mn2 N6 2.178(4) . ?
Mn2 N5 2.189(4) . ?
Mn2 N4 2.211(4) . ?
Cl1 C59 1.699(12) . ?
Cl2 C59 1.628(12) . ?
Cl3 C60 1.655(10) . ?
Cl4 C60 1.757(11) . ?
Cl5 C61 1.726(8) . ?
Cl6 C61 1.743(8) . ?
Cl7 C62 1.780(8) . ?
Cl8 C62 1.736(8) . ?
O1 C9 1.372(6) . ?
O1 C10 1.424(6) . ?
O2 C11 1.322(6) . ?
O3 C18 1.366(6) . ?
O3 C19 1.426(6) . ?
O4 C20 1.312(5) . ?
O5 C27 1.365(6) . ?
O5 C28 1.440(6) . ?
O6 C29 1.309(6) . ?
O7 C38 1.371(6) . ?
O7 C39 1.433(6) . ?
O8 C40 1.299(6) . ?
O9 C47 1.368(6) . ?
O9 C48 1.426(6) . ?
O10 C49 1.311(5) . ?
O11 C56 1.362(6) . ?
O11 C57 1.437(6) . ?
O12 C58 1.320(6) . ?
O13 N7 1.197(9) . ?
O14 N7 1.181(8) . ?
O15 N7 1.224(8) . ?
N1 C4 1.280(7) . ?
N1 C3 1.470(7) . ?
N2 C13 1.279(6) . ?
N2 C12 1.476(6) . ?
N3 C22 1.286(8) . ?
N3 C21 1.485(7) . ?
N4 C33 1.272(7) . ?
N4 C32 1.480(6) . ?
N5 C42 1.287(6) . ?
N5 C41 1.468(7) . ?
N6 C51 1.277(7) . ?
N6 C50 1.472(7) . ?
C1 C2 1.539(7) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C12 1.525(7) . ?
C2 C21 1.535(8) . ?
C2 C3 1.535(8) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.440(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(7) . ?
C5 C11 1.415(7) . ?
C6 C7 1.360(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(7) . ?
C7 H7 0.9500 . ?
C8 C9 1.374(7) . ?
C8 H8 0.9500 . ?
C9 C11 1.413(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.445(7) . ?
C13 H13 0.9500 . ?
C14 C15 1.414(7) . ?
C14 C20 1.420(7) . ?
C15 C16 1.359(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.405(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.368(7) . ?
C17 H17 0.9500 . ?
C18 C20 1.422(7) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.448(8) . ?
C22 H22 0.9500 . ?
C23 C29 1.400(7) . ?
C23 C24 1.407(8) . ?
C24 C25 1.362(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.370(7) . ?
C26 H26 0.9500 . ?
C27 C29 1.426(7) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.549(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C41 1.533(7) . ?
C31 C50 1.536(8) . ?
C31 C32 1.539(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.443(7) . ?
C33 H33 0.9500 . ?
C34 C35 1.407(7) . ?
C34 C40 1.421(7) . ?
C35 C36 1.368(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.392(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.378(7) . ?
C37 H37 0.9500 . ?
C38 C40 1.420(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.450(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.405(7) . ?
C43 C49 1.421(6) . ?
C44 C45 1.358(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.409(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.384(7) . ?
C46 H46 0.9500 . ?
C47 C49 1.413(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.459(8) . ?
C51 H51 0.9500 . ?
C52 C53 1.405(7) . ?
C52 C58 1.408(7) . ?
C53 C54 1.382(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.388(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.365(7) . ?
C55 H55 0.9500 . ?
C56 C58 1.425(7) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?

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 Tb1 O6 180.0 . 3_656 ?
O6 Tb1 O4 67.42(11) . . ?
O6 Tb1 O4 112.58(11) 3_656 . ?
O6 Tb1 O4 112.58(11) . 3_656 ?
O6 Tb1 O4 67.42(11) 3_656 3_656 ?
O4 Tb1 O4 180.0 . 3_656 ?
O6 Tb1 O2 67.78(12) . . ?
O6 Tb1 O2 112.22(12) 3_656 . ?
O4 Tb1 O2 68.68(11) . . ?
O4 Tb1 O2 111.32(11) 3_656 . ?
O6 Tb1 O2 112.22(12) . 3_656 ?
O6 Tb1 O2 67.78(12) 3_656 3_656 ?
O4 Tb1 O2 111.32(11) . 3_656 ?
O4 Tb1 O2 68.68(11) 3_656 3_656 ?
O2 Tb1 O2 180.00(15) . 3_656 ?
O6 Tb1 O5 122.24(11) . 3_656 ?
O6 Tb1 O5 57.76(11) 3_656 3_656 ?
O4 Tb1 O5 66.93(11) . 3_656 ?
O4 Tb1 O5 113.08(11) 3_656 3_656 ?
O2 Tb1 O5 63.94(11) . 3_656 ?
O2 Tb1 O5 116.06(11) 3_656 3_656 ?
O6 Tb1 O5 57.76(11) . . ?
O6 Tb1 O5 122.24(11) 3_656 . ?
O4 Tb1 O5 113.07(11) . . ?
O4 Tb1 O5 66.92(11) 3_656 . ?
O2 Tb1 O5 116.06(11) . . ?
O2 Tb1 O5 63.94(11) 3_656 . ?
O5 Tb1 O5 180.0 3_656 . ?
O6 Tb1 Mn1 40.09(8) . . ?
O6 Tb1 Mn1 139.91(8) 3_656 . ?
O4 Tb1 Mn1 40.39(8) . . ?
O4 Tb1 Mn1 139.61(8) 3_656 . ?
O2 Tb1 Mn1 40.11(8) . . ?
O2 Tb1 Mn1 139.89(8) 3_656 . ?
O5 Tb1 Mn1 82.18(7) 3_656 . ?
O5 Tb1 Mn1 97.82(7) . . ?
O6 Tb1 Mn1 139.91(8) . 3_656 ?
O6 Tb1 Mn1 40.09(8) 3_656 3_656 ?
O4 Tb1 Mn1 139.61(8) . 3_656 ?
O4 Tb1 Mn1 40.39(8) 3_656 3_656 ?
O2 Tb1 Mn1 139.89(8) . 3_656 ?
O2 Tb1 Mn1 40.11(8) 3_656 3_656 ?
O5 Tb1 Mn1 97.82(7) 3_656 3_656 ?
O5 Tb1 Mn1 82.18(7) . 3_656 ?
Mn1 Tb1 Mn1 180.0 . 3_656 ?
O12 Tb2 O12 180.0 3_756 . ?
O12 Tb2 O10 112.55(11) 3_756 . ?
O12 Tb2 O10 67.45(11) . . ?
O12 Tb2 O10 67.45(11) 3_756 3_756 ?
O12 Tb2 O10 112.55(11) . 3_756 ?
O10 Tb2 O10 180.0 . 3_756 ?
O12 Tb2 O8 68.00(11) 3_756 3_756 ?
O12 Tb2 O8 112.00(11) . 3_756 ?
O10 Tb2 O8 111.13(11) . 3_756 ?
O10 Tb2 O8 68.87(11) 3_756 3_756 ?
O12 Tb2 O8 112.00(11) 3_756 . ?
O12 Tb2 O8 68.00(11) . . ?
O10 Tb2 O8 68.87(11) . . ?
O10 Tb2 O8 111.13(11) 3_756 . ?
O8 Tb2 O8 180.0 3_756 . ?
O12 Tb2 O11 121.60(11) 3_756 . ?
O12 Tb2 O11 58.39(11) . . ?
O10 Tb2 O11 114.22(11) . . ?
O10 Tb2 O11 65.78(11) 3_756 . ?
O8 Tb2 O11 63.90(11) 3_756 . ?
O8 Tb2 O11 116.10(11) . . ?
O12 Tb2 O11 58.40(11) 3_756 3_756 ?
O12 Tb2 O11 121.61(11) . 3_756 ?
O10 Tb2 O11 65.78(11) . 3_756 ?
O10 Tb2 O11 114.22(11) 3_756 3_756 ?
O8 Tb2 O11 116.10(11) 3_756 3_756 ?
O8 Tb2 O11 63.90(10) . 3_756 ?
O11 Tb2 O11 180.0 . 3_756 ?
O12 Tb2 Mn2 40.05(8) 3_756 3_756 ?
O12 Tb2 Mn2 139.95(8) . 3_756 ?
O10 Tb2 Mn2 139.63(8) . 3_756 ?
O10 Tb2 Mn2 40.37(8) 3_756 3_756 ?
O8 Tb2 Mn2 40.44(8) 3_756 3_756 ?
O8 Tb2 Mn2 139.56(8) . 3_756 ?
O11 Tb2 Mn2 81.56(7) . 3_756 ?
O11 Tb2 Mn2 98.44(7) 3_756 3_756 ?
O12 Tb2 Mn2 139.95(8) 3_756 . ?
O12 Tb2 Mn2 40.05(8) . . ?
O10 Tb2 Mn2 40.37(8) . . ?
O10 Tb2 Mn2 139.63(8) 3_756 . ?
O8 Tb2 Mn2 139.56(8) 3_756 . ?
O8 Tb2 Mn2 40.44(8) . . ?
O11 Tb2 Mn2 98.44(7) . . ?
O11 Tb2 Mn2 81.56(7) 3_756 . ?
Mn2 Tb2 Mn2 180.0 3_756 . ?
O2 Mn1 O6 77.19(13) . . ?
O2 Mn1 O4 78.27(13) . . ?
O6 Mn1 O4 76.40(13) . . ?
O2 Mn1 N3 123.78(16) . . ?
O6 Mn1 N3 83.73(16) . . ?
O4 Mn1 N3 146.16(16) . . ?
O2 Mn1 N2 147.44(16) . . ?
O6 Mn1 N2 123.82(15) . . ?
O4 Mn1 N2 83.04(14) . . ?
N3 Mn1 N2 85.75(17) . . ?
O2 Mn1 N1 84.13(15) . . ?
O6 Mn1 N1 148.50(16) . . ?
O4 Mn1 N1 124.43(17) . . ?
N3 Mn1 N1 85.96(18) . . ?
N2 Mn1 N1 84.81(17) . . ?
O2 Mn1 Tb1 46.35(9) . . ?
O6 Mn1 Tb1 45.85(9) . . ?
O4 Mn1 Tb1 46.23(8) . . ?
N3 Mn1 Tb1 128.19(12) . . ?
N2 Mn1 Tb1 128.08(11) . . ?
N1 Mn1 Tb1 128.87(13) . . ?
O12 Mn2 O10 76.03(12) . . ?
O12 Mn2 O8 76.90(12) . . ?
O10 Mn2 O8 78.31(12) . . ?
O12 Mn2 N6 84.53(15) . . ?
O10 Mn2 N6 145.00(15) . . ?
O8 Mn2 N6 125.44(15) . . ?
O12 Mn2 N5 126.78(15) . . ?
O10 Mn2 N5 83.11(14) . . ?
O8 Mn2 N5 144.95(15) . . ?
N6 Mn2 N5 85.77(16) . . ?
O12 Mn2 N4 146.51(15) . . ?
O10 Mn2 N4 125.95(15) . . ?
O8 Mn2 N4 83.19(14) . . ?
N6 Mn2 N4 85.48(17) . . ?
N5 Mn2 N4 84.10(16) . . ?
O12 Mn2 Tb2 45.29(9) . . ?
O10 Mn2 Tb2 46.17(8) . . ?
O8 Mn2 Tb2 46.56(9) . . ?
N6 Mn2 Tb2 128.79(12) . . ?
N5 Mn2 Tb2 128.58(12) . . ?
N4 Mn2 Tb2 128.56(12) . . ?
C9 O1 C10 116.6(4) . . ?
C11 O2 Mn1 131.4(3) . . ?
C11 O2 Tb1 134.4(3) . . ?
Mn1 O2 Tb1 93.53(12) . . ?
C18 O3 C19 116.4(4) . . ?
C20 O4 Mn1 131.8(3) . . ?
C20 O4 Tb1 134.9(3) . . ?
Mn1 O4 Tb1 93.38(12) . . ?
C27 O5 C28 116.5(4) . . ?
C27 O5 Tb1 115.2(3) . . ?
C28 O5 Tb1 127.1(3) . . ?
C29 O6 Mn1 130.7(3) . . ?
C29 O6 Tb1 135.2(3) . . ?
Mn1 O6 Tb1 94.06(13) . . ?
C38 O7 C39 116.7(4) . . ?
C40 O8 Mn2 132.2(3) . . ?
C40 O8 Tb2 134.4(3) . . ?
Mn2 O8 Tb2 92.99(12) . . ?
C47 O9 C48 116.8(4) . . ?
C49 O10 Mn2 131.7(3) . . ?
C49 O10 Tb2 134.5(3) . . ?
Mn2 O10 Tb2 93.46(11) . . ?
C56 O11 C57 115.5(4) . . ?
C56 O11 Tb2 115.0(3) . . ?
C57 O11 Tb2 128.8(3) . . ?
C58 O12 Mn2 131.0(3) . . ?
C58 O12 Tb2 134.3(3) . . ?
Mn2 O12 Tb2 94.66(12) . . ?
C4 N1 C3 116.7(5) . . ?
C4 N1 Mn1 127.3(4) . . ?
C3 N1 Mn1 115.9(3) . . ?
C13 N2 C12 116.4(4) . . ?
C13 N2 Mn1 128.5(4) . . ?
C12 N2 Mn1 114.8(3) . . ?
C22 N3 C21 116.9(5) . . ?
C22 N3 Mn1 126.4(4) . . ?
C21 N3 Mn1 115.3(4) . . ?
C33 N4 C32 116.1(4) . . ?
C33 N4 Mn2 127.5(4) . . ?
C32 N4 Mn2 116.3(3) . . ?
C42 N5 C41 116.2(4) . . ?
C42 N5 Mn2 126.8(4) . . ?
C41 N5 Mn2 116.0(3) . . ?
C51 N6 C50 115.7(5) . . ?
C51 N6 Mn2 126.8(4) . . ?
C50 N6 Mn2 117.0(3) . . ?
O14 N7 O13 117.1(8) . . ?
O14 N7 O15 122.8(8) . . ?
O13 N7 O15 120.1(8) . . ?
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 C21 112.0(5) . . ?
C12 C2 C3 111.1(5) . . ?
C21 C2 C3 111.8(5) . . ?
C12 C2 C1 106.5(4) . . ?
C21 C2 C1 106.4(5) . . ?
C3 C2 C1 108.6(5) . . ?
N1 C3 C2 113.5(5) . . ?
N1 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
N1 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N1 C4 C5 128.4(5) . . ?
N1 C4 H4 115.8 . . ?
C5 C4 H4 115.8 . . ?
C6 C5 C11 119.7(5) . . ?
C6 C5 C4 116.1(5) . . ?
C11 C5 C4 124.2(5) . . ?
C7 C6 C5 121.3(5) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C8 119.7(5) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 H7 120.1 . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
O1 C9 C8 124.1(5) . . ?
O1 C9 C11 114.1(4) . . ?
C8 C9 C11 121.8(5) . . ?
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 118.5(4) . . ?
O2 C11 C5 124.1(4) . . ?
C9 C11 C5 117.4(4) . . ?
N2 C12 C2 114.5(4) . . ?
N2 C12 H12A 108.6 . . ?
C2 C12 H12A 108.6 . . ?
N2 C12 H12B 108.6 . . ?
C2 C12 H12B 108.6 . . ?
H12A C12 H12B 107.6 . . ?
N2 C13 C14 127.1(5) . . ?
N2 C13 H13 116.4 . . ?
C14 C13 H13 116.4 . . ?
C15 C14 C20 119.1(5) . . ?
C15 C14 C13 116.5(4) . . ?
C20 C14 C13 124.4(4) . . ?
C16 C15 C14 121.7(5) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.8(5) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.0(5) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O3 C18 C17 125.2(5) . . ?
O3 C18 C20 113.1(4) . . ?
C17 C18 C20 121.7(5) . . ?
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 123.6(4) . . ?
O4 C20 C18 118.9(4) . . ?
C14 C20 C18 117.5(4) . . ?
N3 C21 C2 113.3(5) . . ?
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 127.3(6) . . ?
N3 C22 H22 116.3 . . ?
C23 C22 H22 116.3 . . ?
C29 C23 C24 120.4(5) . . ?
C29 C23 C22 124.1(5) . . ?
C24 C23 C22 115.5(5) . . ?
C25 C24 C23 120.5(6) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.5(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C27 C26 C25 120.0(5) . . ?
C27 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
O5 C27 C26 124.8(5) . . ?
O5 C27 C29 113.8(4) . . ?
C26 C27 C29 121.3(5) . . ?
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 124.8(5) . . ?
O6 C29 C27 117.9(5) . . ?
C23 C29 C27 117.2(5) . . ?
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 . . ?
C41 C31 C50 112.3(5) . . ?
C41 C31 C32 111.0(5) . . ?
C50 C31 C32 112.3(5) . . ?
C41 C31 C30 107.0(4) . . ?
C50 C31 C30 107.0(5) . . ?
C32 C31 C30 106.8(4) . . ?
N4 C32 C31 113.6(4) . . ?
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 128.4(5) . . ?
N4 C33 H33 115.8 . . ?
C34 C33 H33 115.8 . . ?
C35 C34 C40 120.0(5) . . ?
C35 C34 C33 116.1(5) . . ?
C40 C34 C33 123.9(4) . . ?
C36 C35 C34 121.3(5) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 120.0(5) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.9(5) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
O7 C38 C37 124.1(4) . . ?
O7 C38 C40 113.7(4) . . ?
C37 C38 C40 122.2(5) . . ?
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 C38 119.0(4) . . ?
O8 C40 C34 124.4(4) . . ?
C38 C40 C34 116.6(4) . . ?
N5 C41 C31 114.4(4) . . ?
N5 C41 H41A 108.7 . . ?
C31 C41 H41A 108.7 . . ?
N5 C41 H41B 108.7 . . ?
C31 C41 H41B 108.7 . . ?
H41A C41 H41B 107.6 . . ?
N5 C42 C43 127.6(5) . . ?
N5 C42 H42 116.2 . . ?
C43 C42 H42 116.2 . . ?
C44 C43 C49 119.4(5) . . ?
C44 C43 C42 116.5(4) . . ?
C49 C43 C42 124.0(4) . . ?
C45 C44 C43 122.3(5) . . ?
C45 C44 H44 118.8 . . ?
C43 C44 H44 118.8 . . ?
C44 C45 C46 119.5(5) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 H45 120.2 . . ?
C47 C46 C45 119.1(5) . . ?
C47 C46 H46 120.5 . . ?
C45 C46 H46 120.5 . . ?
O9 C47 C46 123.7(5) . . ?
O9 C47 C49 113.7(4) . . ?
C46 C47 C49 122.6(4) . . ?
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 119.6(4) . . ?
O10 C49 C43 123.5(4) . . ?
C47 C49 C43 116.9(4) . . ?
N6 C50 C31 113.7(4) . . ?
N6 C50 H50A 108.8 . . ?
C31 C50 H50A 108.8 . . ?
N6 C50 H50B 108.8 . . ?
C31 C50 H50B 108.8 . . ?
H50A C50 H50B 107.7 . . ?
N6 C51 C52 127.5(5) . . ?
N6 C51 H51 116.2 . . ?
C52 C51 H51 116.2 . . ?
C53 C52 C58 120.1(5) . . ?
C53 C52 C51 115.2(5) . . ?
C58 C52 C51 124.7(5) . . ?
C54 C53 C52 120.0(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C54 C55 120.4(5) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 120.4(5) . . ?
C56 C55 H55 119.8 . . ?
C54 C55 H55 119.8 . . ?
O11 C56 C55 125.1(5) . . ?
O11 C56 C58 113.8(4) . . ?
C55 C56 C58 121.1(5) . . ?
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 C52 123.8(5) . . ?
O12 C58 C56 118.3(4) . . ?
C52 C58 C56 117.8(5) . . ?
Cl2 C59 Cl1 120.4(8) . . ?
Cl2 C59 H59A 107.2 . . ?
Cl1 C59 H59A 107.2 . . ?
Cl2 C59 H59B 107.2 . . ?
Cl1 C59 H59B 107.2 . . ?
H59A C59 H59B 106.9 . . ?
Cl3 C60 Cl4 114.1(6) . . ?
Cl3 C60 H60A 108.7 . . ?
Cl4 C60 H60A 108.7 . . ?
Cl3 C60 H60B 108.7 . . ?
Cl4 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
Cl5 C61 Cl6 112.3(5) . . ?
Cl5 C61 H61A 109.1 . . ?
Cl6 C61 H61A 109.1 . . ?
Cl5 C61 H61B 109.1 . . ?
Cl6 C61 H61B 109.1 . . ?
H61A C61 H61B 107.9 . . ?
Cl8 C62 Cl7 111.7(4) . . ?
Cl8 C62 H62A 109.3 . . ?
Cl7 C62 H62A 109.3 . . ?
Cl8 C62 H62B 109.3 . . ?
Cl7 C62 H62B 109.3 . . ?
H62A C62 H62B 107.9 . . ?

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 147.3(6) . . . . ?
Mn1 N1 C3 C2 -29.7(6) . . . . ?
C12 C2 C3 N1 81.5(6) . . . . ?
C21 C2 C3 N1 -44.5(7) . . . . ?
C1 C2 C3 N1 -161.6(5) . . . . ?
C3 N1 C4 C5 179.1(6) . . . . ?
Mn1 N1 C4 C5 -4.3(9) . . . . ?
N1 C4 C5 C6 179.6(6) . . . . ?
N1 C4 C5 C11 -2.7(10) . . . . ?
C11 C5 C6 C7 -0.9(8) . . . . ?
C4 C5 C6 C7 176.9(5) . . . . ?
C5 C6 C7 C8 -1.4(8) . . . . ?
C6 C7 C8 C9 1.7(8) . . . . ?
C10 O1 C9 C8 8.5(7) . . . . ?
C10 O1 C9 C11 -171.2(4) . . . . ?
C7 C8 C9 O1 -179.4(5) . . . . ?
C7 C8 C9 C11 0.2(8) . . . . ?
Mn1 O2 C11 C9 -179.5(3) . . . . ?
Tb1 O2 C11 C9 12.9(7) . . . . ?
Mn1 O2 C11 C5 1.2(7) . . . . ?
Tb1 O2 C11 C5 -166.4(3) . . . . ?
O1 C9 C11 O2 -2.1(6) . . . . ?
C8 C9 C11 O2 178.3(4) . . . . ?
O1 C9 C11 C5 177.3(4) . . . . ?
C8 C9 C11 C5 -2.4(7) . . . . ?
C6 C5 C11 O2 -178.0(5) . . . . ?
C4 C5 C11 O2 4.4(8) . . . . ?
C6 C5 C11 C9 2.7(7) . . . . ?
C4 C5 C11 C9 -174.8(5) . . . . ?
C13 N2 C12 C2 143.7(5) . . . . ?
Mn1 N2 C12 C2 -30.8(6) . . . . ?
C21 C2 C12 N2 82.0(6) . . . . ?
C3 C2 C12 N2 -43.9(6) . . . . ?
C1 C2 C12 N2 -162.0(5) . . . . ?
C12 N2 C13 C14 179.1(5) . . . . ?
Mn1 N2 C13 C14 -7.3(8) . . . . ?
N2 C13 C14 C15 177.6(5) . . . . ?
N2 C13 C14 C20 -3.4(8) . . . . ?
C20 C14 C15 C16 -0.3(8) . . . . ?
C13 C14 C15 C16 178.7(5) . . . . ?
C14 C15 C16 C17 -1.7(8) . . . . ?
C15 C16 C17 C18 0.5(8) . . . . ?
C19 O3 C18 C17 3.3(7) . . . . ?
C19 O3 C18 C20 -177.3(4) . . . . ?
C16 C17 C18 O3 -178.0(5) . . . . ?
C16 C17 C18 C20 2.6(8) . . . . ?
Mn1 O4 C20 C14 7.7(7) . . . . ?
Tb1 O4 C20 C14 -172.6(3) . . . . ?
Mn1 O4 C20 C18 -173.2(3) . . . . ?
Tb1 O4 C20 C18 6.5(7) . . . . ?
C15 C14 C20 O4 -177.6(5) . . . . ?
C13 C14 C20 O4 3.5(8) . . . . ?
C15 C14 C20 C18 3.3(7) . . . . ?
C13 C14 C20 C18 -175.6(5) . . . . ?
O3 C18 C20 O4 -3.1(6) . . . . ?
C17 C18 C20 O4 176.4(5) . . . . ?
O3 C18 C20 C14 176.1(4) . . . . ?
C17 C18 C20 C14 -4.5(7) . . . . ?
C22 N3 C21 C2 136.2(6) . . . . ?
Mn1 N3 C21 C2 -31.2(6) . . . . ?
C12 C2 C21 N3 -42.8(7) . . . . ?
C3 C2 C21 N3 82.6(6) . . . . ?
C1 C2 C21 N3 -158.9(5) . . . . ?
C21 N3 C22 C23 176.8(5) . . . . ?
Mn1 N3 C22 C23 -17.5(9) . . . . ?
N3 C22 C23 C29 2.0(9) . . . . ?
N3 C22 C23 C24 -174.6(6) . . . . ?
C29 C23 C24 C25 -3.2(8) . . . . ?
C22 C23 C24 C25 173.6(6) . . . . ?
C23 C24 C25 C26 1.0(9) . . . . ?
C24 C25 C26 C27 0.4(9) . . . . ?
C28 O5 C27 C26 10.3(7) . . . . ?
Tb1 O5 C27 C26 178.9(4) . . . . ?
C28 O5 C27 C29 -169.9(4) . . . . ?
Tb1 O5 C27 C29 -1.3(5) . . . . ?
C25 C26 C27 O5 -179.8(5) . . . . ?
C25 C26 C27 C29 0.4(8) . . . . ?
Mn1 O6 C29 C23 4.1(7) . . . . ?
Tb1 O6 C29 C23 -175.0(3) . . . . ?
Mn1 O6 C29 C27 -177.7(3) . . . . ?
Tb1 O6 C29 C27 3.2(7) . . . . ?
C24 C23 C29 O6 -178.1(5) . . . . ?
C22 C23 C29 O6 5.5(8) . . . . ?
C24 C23 C29 C27 3.8(7) . . . . ?
C22 C23 C29 C27 -172.7(5) . . . . ?
O5 C27 C29 O6 -0.6(6) . . . . ?
C26 C27 C29 O6 179.3(5) . . . . ?
O5 C27 C29 C23 177.7(4) . . . . ?
C26 C27 C29 C23 -2.5(7) . . . . ?
C33 N4 C32 C31 148.9(5) . . . . ?
Mn2 N4 C32 C31 -26.7(6) . . . . ?
C41 C31 C32 N4 80.3(6) . . . . ?
C50 C31 C32 N4 -46.4(6) . . . . ?
C30 C31 C32 N4 -163.5(5) . . . . ?
C32 N4 C33 C34 176.8(5) . . . . ?
Mn2 N4 C33 C34 -8.2(9) . . . . ?
N4 C33 C34 C35 -177.9(6) . . . . ?
N4 C33 C34 C40 1.1(9) . . . . ?
C40 C34 C35 C36 -0.1(8) . . . . ?
C33 C34 C35 C36 179.0(5) . . . . ?
C34 C35 C36 C37 -1.3(8) . . . . ?
C35 C36 C37 C38 1.1(8) . . . . ?
C39 O7 C38 C37 4.8(7) . . . . ?
C39 O7 C38 C40 -173.6(4) . . . . ?
C36 C37 C38 O7 -177.7(5) . . . . ?
C36 C37 C38 C40 0.5(8) . . . . ?
Mn2 O8 C40 C38 -178.4(3) . . . . ?
Tb2 O8 C40 C38 11.0(7) . . . . ?
Mn2 O8 C40 C34 1.6(7) . . . . ?
Tb2 O8 C40 C34 -169.1(3) . . . . ?
O7 C38 C40 O8 -3.5(6) . . . . ?
C37 C38 C40 O8 178.2(5) . . . . ?
O7 C38 C40 C34 176.6(4) . . . . ?
C37 C38 C40 C34 -1.8(7) . . . . ?
C35 C34 C40 O8 -178.4(5) . . . . ?
C33 C34 C40 O8 2.6(8) . . . . ?
C35 C34 C40 C38 1.6(7) . . . . ?
C33 C34 C40 C38 -177.4(5) . . . . ?
C42 N5 C41 C31 140.7(5) . . . . ?
Mn2 N5 C41 C31 -28.8(6) . . . . ?
C50 C31 C41 N5 80.4(6) . . . . ?
C32 C31 C41 N5 -46.4(6) . . . . ?
C30 C31 C41 N5 -162.5(5) . . . . ?
C41 N5 C42 C43 176.2(5) . . . . ?
Mn2 N5 C42 C43 -15.6(8) . . . . ?
N5 C42 C43 C44 -179.8(5) . . . . ?
N5 C42 C43 C49 -0.2(8) . . . . ?
C49 C43 C44 C45 -2.4(8) . . . . ?
C42 C43 C44 C45 177.3(5) . . . . ?
C43 C44 C45 C46 0.2(9) . . . . ?
C44 C45 C46 C47 -0.3(8) . . . . ?
C48 O9 C47 C46 2.0(7) . . . . ?
C48 O9 C47 C49 -178.7(4) . . . . ?
C45 C46 C47 O9 -178.0(5) . . . . ?
C45 C46 C47 C49 2.7(8) . . . . ?
Mn2 O10 C49 C47 -172.3(3) . . . . ?
Tb2 O10 C49 C47 -1.0(7) . . . . ?
Mn2 O10 C49 C43 7.8(7) . . . . ?
Tb2 O10 C49 C43 179.1(3) . . . . ?
O9 C47 C49 O10 -4.0(7) . . . . ?
C46 C47 C49 O10 175.3(5) . . . . ?
O9 C47 C49 C43 175.9(4) . . . . ?
C46 C47 C49 C43 -4.7(7) . . . . ?
C44 C43 C49 O10 -175.6(5) . . . . ?
C42 C43 C49 O10 4.8(8) . . . . ?
C44 C43 C49 C47 4.5(7) . . . . ?
C42 C43 C49 C47 -175.2(5) . . . . ?
C51 N6 C50 C31 144.3(5) . . . . ?
Mn2 N6 C50 C31 -27.8(6) . . . . ?
C41 C31 C50 N6 -45.2(7) . . . . ?
C32 C31 C50 N6 80.8(6) . . . . ?
C30 C31 C50 N6 -162.3(5) . . . . ?
C50 N6 C51 C52 175.0(5) . . . . ?
Mn2 N6 C51 C52 -13.9(8) . . . . ?
N6 C51 C52 C53 -176.3(5) . . . . ?
N6 C51 C52 C58 2.9(8) . . . . ?
C58 C52 C53 C54 -3.4(8) . . . . ?
C51 C52 C53 C54 175.8(5) . . . . ?
C52 C53 C54 C55 0.2(9) . . . . ?
C53 C54 C55 C56 1.9(9) . . . . ?
C57 O11 C56 C55 6.8(7) . . . . ?
Tb2 O11 C56 C55 177.9(4) . . . . ?
C57 O11 C56 C58 -173.3(4) . . . . ?
Tb2 O11 C56 C58 -2.2(5) . . . . ?
C54 C55 C56 O11 179.2(5) . . . . ?
C54 C55 C56 C58 -0.7(8) . . . . ?
Mn2 O12 C58 C52 2.5(7) . . . . ?
Tb2 O12 C58 C52 -173.5(3) . . . . ?
Mn2 O12 C58 C56 -179.4(3) . . . . ?
Tb2 O12 C58 C56 4.6(7) . . . . ?
C53 C52 C58 O12 -177.4(5) . . . . ?
C51 C52 C58 O12 3.5(8) . . . . ?
C53 C52 C58 C56 4.5(7) . . . . ?
C51 C52 C58 C56 -174.7(5) . . . . ?
O11 C56 C58 O12 -0.6(7) . . . . ?
C55 C56 C58 O12 179.3(5) . . . . ?
O11 C56 C58 C52 177.6(4) . . . . ?
C55 C56 C58 C52 -2.5(7) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_190314_aoff
_database_code_depnum_ccdc_archive 'CCDC 2303378'
loop_
_audit_author_name
_audit_author_address
'Kazuma Takahara'
;Okayama University
Japan
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C66 H84 Mn2 N7 O19 Tb'
_chemical_formula_moiety         'C66 H84 Mn2 N7 O19 Tb'
_chemical_formula_weight         1548.23
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   11.8404(17)
_cell_length_b                   11.8606(14)
_cell_length_c                   14.328(2)
_cell_angle_alpha                104.939(4)
_cell_angle_beta                 90.305(4)
_cell_angle_gamma                117.451(4)
_cell_volume                     1707.1(4)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    12880
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    188
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.550
_exptl_crystal_size_min          0.550
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796.00
_exptl_absorpt_coefficient_mu    1.463
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.232
_exptl_absorpt_correction_T_max  0.447

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      188
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            16846
_diffrn_reflns_av_unetI/netI     0.0275
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.068
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7757
_reflns_number_gt                7443
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0253
_refine_ls_R_factor_gt           0.0238
_refine_ls_wR_factor_ref         0.0729
_refine_ls_wR_factor_gt          0.0710
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7757
_refine_ls_number_parameters     454
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0369P)²+0.8122P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.74
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
Mn Mn 0.3368 0.7283
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.0000 1.0000 0.5000 0.02216(5) Uani 1 2 d S . P . .
Mn1 Mn 0.01372(3) 0.89961(3) 0.26372(2) 0.02114(7) Uani 1 1 d . . . . .
O1 O -0.20536(15) 1.07024(16) 0.48203(11) 0.0300(3) Uani 1 1 d . . . . .
O2 O -0.10265(13) 0.97349(14) 0.34497(10) 0.0233(3) Uani 1 1 d . . . . .
O3 O -0.06603(15) 0.75099(15) 0.54288(11) 0.0280(3) Uani 1 1 d . . . . .
O4 O -0.02091(14) 0.80788(14) 0.37855(10) 0.0232(3) Uani 1 1 d . . . . .
O5 O 0.26293(14) 1.21461(15) 0.56067(11) 0.0287(3) Uani 1 1 d . . . . .
O6 O 0.14818(13) 1.05469(14) 0.38691(10) 0.0233(3) Uani 1 1 d . . . . .
O10 O 0.3085(3) 0.6428(3) -0.0508(2) 0.0899(9) Uani 1 1 d . . . . .
O11 O 0.2296(3) 0.5521(2) 0.10698(18) 0.0676(6) Uani 1 1 d . . . . .
N1 N -0.12758(18) 0.84550(18) 0.13778(13) 0.0282(4) Uani 1 1 d . . . . .
N2 N 0.0244(2) 0.72151(19) 0.18037(13) 0.0298(4) Uani 1 1 d . . . . .
N3 N 0.15896(18) 1.00384(18) 0.17968(13) 0.0274(4) Uani 1 1 d . . . . .
N4 N -0.4763(7) 1.0039(14) -0.0119(6) 0.049(3) Uani 0.5 1 d . . P A -1
O7 O -0.4926(7) 0.8895(7) -0.0517(5) 0.0724(17) Uani 0.5 1 d . . P A -1
O8 O -0.5568(12) 1.0187(15) 0.0381(6) 0.074(3) Uani 0.5 1 d . . P A -1
O9 O -0.3829(5) 1.0978(6) -0.0261(5) 0.0753(16) Uani 0.5 1 d . . P A -1
C1 C 0.0381(3) 0.7598(3) -0.07513(17) 0.0421(6) Uani 1 1 d . . . . .
H1A H 0.1231 0.7668 -0.0827 0.051 Uiso 1 1 calc R U . . .
H1B H 0.0258 0.8175 -0.1075 0.051 Uiso 1 1 calc R U . . .
H1C H -0.0285 0.6675 -0.1047 0.051 Uiso 1 1 calc R U . . .
C2 C 0.0284(2) 0.8031(2) 0.03415(16) 0.0318(5) Uani 1 1 d . . . . .
C3 C -0.1112(2) 0.7730(2) 0.04295(16) 0.0336(5) Uani 1 1 d . . . . .
H3A H -0.1429 0.7961 -0.0096 0.040 Uiso 1 1 calc R U . . .
H3B H -0.1651 0.6764 0.0328 0.040 Uiso 1 1 calc R U . . .
C4 C -0.2134(2) 0.8818(2) 0.13669(17) 0.0311(5) Uani 1 1 d . . . . .
H4 H -0.2556 0.8641 0.0740 0.037 Uiso 1 1 calc R U . . .
C5 C -0.2550(2) 0.9466(2) 0.21883(17) 0.0293(4) Uani 1 1 d . . . . .
C6 C -0.3605(3) 0.9645(3) 0.1945(2) 0.0432(6) Uani 1 1 d . . . . .
H6 H -0.3954 0.9386 0.1280 0.052 Uiso 1 1 calc R U . . .
C7 C -0.4127(3) 1.0186(3) 0.2659(2) 0.0468(7) Uani 1 1 d . . . . .
H7 H -0.4831 1.0307 0.2487 0.056 Uiso 1 1 calc R U . . .
C8 C -0.3629(2) 1.0556(2) 0.36344(19) 0.0357(5) Uani 1 1 d . . . . .
H8 H -0.3998 1.0924 0.4129 0.043 Uiso 1 1 calc R U . . .
C9 C -0.2600(2) 1.0391(2) 0.38863(16) 0.0261(4) Uani 1 1 d . . . . .
C10 C -0.2605(2) 1.1225(3) 0.55804(18) 0.0376(5) Uani 1 1 d . . . . .
H10A H -0.2157 1.1382 0.6215 0.045 Uiso 1 1 calc R U . . .
H10B H -0.3518 1.0588 0.5527 0.045 Uiso 1 1 calc R U . . .
H10C H -0.2522 1.2064 0.5522 0.045 Uiso 1 1 calc R U . . .
C11 C -0.20153(19) 0.98546(19) 0.31682(15) 0.0231(4) Uani 1 1 d . . . . .
C12 C 0.0655(3) 0.7213(2) 0.08376(17) 0.0359(5) Uani 1 1 d . . . . .
H12A H 0.0261 0.6284 0.0411 0.043 Uiso 1 1 calc R U . . .
H12B H 0.1601 0.7579 0.0907 0.043 Uiso 1 1 calc R U . . .
C13 C -0.0226(2) 0.6116(2) 0.20064(16) 0.0306(5) Uani 1 1 d . . . . .
H13 H -0.0329 0.5368 0.1496 0.037 Uiso 1 1 calc R U . . .
C14 C -0.0627(2) 0.5863(2) 0.29231(15) 0.0256(4) Uani 1 1 d . . . . .
C15 C -0.1082(2) 0.4548(2) 0.29552(17) 0.0322(5) Uani 1 1 d . . . . .
H15 H -0.1167 0.3882 0.2380 0.039 Uiso 1 1 calc R U . . .
C16 C -0.1405(2) 0.4210(2) 0.37946(18) 0.0320(5) Uani 1 1 d . . . . .
H16 H -0.1722 0.3315 0.3799 0.038 Uiso 1 1 calc R U . . .
C17 C -0.1266(2) 0.5186(2) 0.46489(16) 0.0270(4) Uani 1 1 d . . . . .
H17 H -0.1464 0.4961 0.5239 0.032 Uiso 1 1 calc R U . . .
C18 C -0.08424(19) 0.6474(2) 0.46343(15) 0.0228(4) Uani 1 1 d . . . . .
C19 C -0.0925(2) 0.7213(2) 0.63284(16) 0.0328(5) Uani 1 1 d . . . . .
H19A H -0.1834 0.6561 0.6266 0.039 Uiso 1 1 calc R U . . .
H19B H -0.0738 0.8028 0.6844 0.039 Uiso 1 1 calc R U . . .
H19C H -0.0387 0.6847 0.6496 0.039 Uiso 1 1 calc R U . . .
C20 C -0.05445(19) 0.68469(19) 0.37659(15) 0.0219(4) Uani 1 1 d . . . . .
C21 C 0.1242(2) 0.9526(2) 0.07299(16) 0.0326(5) Uani 1 1 d . . . . .
H21A H 0.2036 0.9703 0.0432 0.039 Uiso 1 1 calc R U . . .
H21B H 0.0864 1.0025 0.0515 0.039 Uiso 1 1 calc R U . . .
C22 C 0.2761(2) 1.0879(2) 0.21142(17) 0.0294(5) Uani 1 1 d . . . . .
H22 H 0.3322 1.1047 0.1636 0.035 Uiso 1 1 calc R U . . .
C23 C 0.3347(2) 1.1617(2) 0.31216(17) 0.0275(4) Uani 1 1 d . . . . .
C24 C 0.4649(2) 1.2595(2) 0.3266(2) 0.0362(5) Uani 1 1 d . . . . .
H24 H 0.5098 1.2679 0.2719 0.043 Uiso 1 1 calc R U . . .
C25 C 0.5279(2) 1.3425(3) 0.4172(2) 0.0402(6) Uani 1 1 d . . . . .
H25 H 0.6156 1.4079 0.4251 0.048 Uiso 1 1 calc R U . . .
C26 C 0.4628(2) 1.3307(2) 0.49833(19) 0.0340(5) Uani 1 1 d . . . . .
H26 H 0.5057 1.3891 0.5614 0.041 Uiso 1 1 calc R U . . .
C27 C 0.33610(19) 1.2341(2) 0.48655(16) 0.0258(4) Uani 1 1 d . . . . .
C28 C 0.3237(2) 1.3048(2) 0.65562(16) 0.0325(5) Uani 1 1 d . . . . .
H28A H 0.2620 1.2846 0.7021 0.039 Uiso 1 1 calc R U . . .
H28B H 0.3534 1.3961 0.6537 0.039 Uiso 1 1 calc R U . . .
H28C H 0.3973 1.2956 0.6762 0.039 Uiso 1 1 calc R U . . .
C29 C 0.26849(19) 1.14560(19) 0.39355(15) 0.0224(4) Uani 1 1 d . . . . .
C30 C 0.4908(6) 0.6112(7) -0.0809(5) 0.132(2) Uani 1 1 d . . . . .
H30A H 0.4937 0.5915 -0.0189 0.158 Uiso 1 1 calc R U . . .
H30B H 0.5448 0.7068 -0.0710 0.158 Uiso 1 1 calc R U . . .
H30C H 0.5230 0.5619 -0.1289 0.158 Uiso 1 1 calc R U . . .
C31 C 0.3606(5) 0.5725(5) -0.1161(3) 0.0934(15) Uani 1 1 d . . . . .
H31A H 0.3578 0.5888 -0.1802 0.112 Uiso 1 1 calc R U . . .
H31B H 0.3066 0.4760 -0.1258 0.112 Uiso 1 1 calc R U . . .
C32 C 0.2865(5) 0.5821(5) 0.2741(3) 0.0889(13) Uani 1 1 d . . . . .
H32A H 0.3031 0.5061 0.2580 0.107 Uiso 1 1 calc R U . . .
H32B H 0.1962 0.5517 0.2831 0.107 Uiso 1 1 calc R U . . .
H32C H 0.3420 0.6476 0.3345 0.107 Uiso 1 1 calc R U . . .
C33 C 0.3137(4) 0.6434(4) 0.1942(3) 0.0714(10) Uani 1 1 d . . . . .
H33A H 0.3025 0.7237 0.2122 0.086 Uiso 1 1 calc R U . . .
H33B H 0.4040 0.6710 0.1832 0.086 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2014 (Burla, et al., 2014)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O6 2.3764(14) . ?
Tb1 O6 2.3764(14) 2_576 ?
Tb1 O4 2.3901(14) 2_576 ?
Tb1 O4 2.3901(14) . ?
Tb1 O2 2.4019(14) . ?
Tb1 O2 2.4020(15) 2_576 ?
Tb1 O5 2.9070(15) 2_576 ?
Tb1 O5 2.9071(15) . ?
Tb1 O3 2.9195(15) . ?
Tb1 O3 2.9195(15) 2_576 ?
Tb1 Mn1 3.3183(6) . ?
Tb1 Mn1 3.3183(6) 2_576 ?
Mn1 O4 2.1395(15) . ?
Mn1 O2 2.1509(14) . ?
Mn1 O6 2.1517(15) . ?
Mn1 N3 2.1828(19) . ?
Mn1 N1 2.2018(19) . ?
Mn1 N2 2.2026(18) . ?
O1 C9 1.364(3) . ?
O1 C10 1.425(3) . ?
O2 C11 1.316(2) . ?
O3 C18 1.373(2) . ?
O3 C19 1.421(3) . ?
O4 C20 1.318(2) . ?
O5 C27 1.373(3) . ?
O5 C28 1.429(3) . ?
O6 C29 1.315(2) . ?
O10 C31 1.424(6) . ?
O11 C33 1.421(4) . ?
N1 C4 1.274(3) . ?
N1 C3 1.475(3) . ?
N2 C13 1.274(3) . ?
N2 C12 1.470(3) . ?
N3 C22 1.269(3) . ?
N3 C21 1.469(3) . ?
N4 O9 1.220(13) . ?
N4 O8 1.245(11) . ?
N4 O7 1.250(15) . ?
C1 C2 1.539(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.536(3) . ?
C2 C21 1.540(3) . ?
C2 C12 1.544(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.452(3) . ?
C4 H4 0.9500 . ?
C5 C11 1.405(3) . ?
C5 C6 1.415(3) . ?
C6 C7 1.369(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.380(3) . ?
C8 H8 0.9500 . ?
C9 C11 1.421(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.455(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.410(3) . ?
C14 C20 1.413(3) . ?
C15 C16 1.366(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.399(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.376(3) . ?
C17 H17 0.9500 . ?
C18 C20 1.419(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.452(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.410(3) . ?
C23 C29 1.413(3) . ?
C24 C25 1.365(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.400(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.380(3) . ?
C26 H26 0.9500 . ?
C27 C29 1.418(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.436(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.470(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?

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 Tb1 O6 180.0 . 2_576 ?
O6 Tb1 O4 112.54(5) . 2_576 ?
O6 Tb1 O4 67.46(5) 2_576 2_576 ?
O6 Tb1 O4 67.46(5) . . ?
O6 Tb1 O4 112.54(5) 2_576 . ?
O4 Tb1 O4 180.0 2_576 . ?
O6 Tb1 O2 68.08(5) . . ?
O6 Tb1 O2 111.92(5) 2_576 . ?
O4 Tb1 O2 111.56(5) 2_576 . ?
O4 Tb1 O2 68.43(5) . . ?
O6 Tb1 O2 111.92(5) . 2_576 ?
O6 Tb1 O2 68.08(5) 2_576 2_576 ?
O4 Tb1 O2 68.44(5) 2_576 2_576 ?
O4 Tb1 O2 111.56(5) . 2_576 ?
O2 Tb1 O2 180.00(3) . 2_576 ?
O6 Tb1 O5 121.91(5) . 2_576 ?
O6 Tb1 O5 58.09(5) 2_576 2_576 ?
O4 Tb1 O5 114.13(5) 2_576 2_576 ?
O4 Tb1 O5 65.87(5) . 2_576 ?
O2 Tb1 O5 63.94(5) . 2_576 ?
O2 Tb1 O5 116.06(5) 2_576 2_576 ?
O6 Tb1 O5 58.09(5) . . ?
O6 Tb1 O5 121.91(5) 2_576 . ?
O4 Tb1 O5 65.87(5) 2_576 . ?
O4 Tb1 O5 114.13(5) . . ?
O2 Tb1 O5 116.06(5) . . ?
O2 Tb1 O5 63.94(5) 2_576 . ?
O5 Tb1 O5 180.0 2_576 . ?
O6 Tb1 O3 115.71(5) . . ?
O6 Tb1 O3 64.29(5) 2_576 . ?
O4 Tb1 O3 122.27(5) 2_576 . ?
O4 Tb1 O3 57.73(5) . . ?
O2 Tb1 O3 114.44(5) . . ?
O2 Tb1 O3 65.56(5) 2_576 . ?
O5 Tb1 O3 61.81(5) 2_576 . ?
O5 Tb1 O3 118.19(5) . . ?
O6 Tb1 O3 64.29(5) . 2_576 ?
O6 Tb1 O3 115.71(5) 2_576 2_576 ?
O4 Tb1 O3 57.73(5) 2_576 2_576 ?
O4 Tb1 O3 122.27(5) . 2_576 ?
O2 Tb1 O3 65.56(5) . 2_576 ?
O2 Tb1 O3 114.44(5) 2_576 2_576 ?
O5 Tb1 O3 118.19(5) 2_576 2_576 ?
O5 Tb1 O3 61.81(5) . 2_576 ?
O3 Tb1 O3 180.0 . 2_576 ?
O6 Tb1 Mn1 40.30(3) . . ?
O6 Tb1 Mn1 139.70(4) 2_576 . ?
O4 Tb1 Mn1 139.97(3) 2_576 . ?
O4 Tb1 Mn1 40.03(3) . . ?
O2 Tb1 Mn1 40.32(3) . . ?
O2 Tb1 Mn1 139.68(3) 2_576 . ?
O5 Tb1 Mn1 81.62(3) 2_576 . ?
O5 Tb1 Mn1 98.38(3) . . ?
O3 Tb1 Mn1 97.72(3) . . ?
O3 Tb1 Mn1 82.28(3) 2_576 . ?
O6 Tb1 Mn1 139.70(3) . 2_576 ?
O6 Tb1 Mn1 40.30(3) 2_576 2_576 ?
O4 Tb1 Mn1 40.03(3) 2_576 2_576 ?
O4 Tb1 Mn1 139.97(3) . 2_576 ?
O2 Tb1 Mn1 139.68(3) . 2_576 ?
O2 Tb1 Mn1 40.32(3) 2_576 2_576 ?
O5 Tb1 Mn1 98.38(3) 2_576 2_576 ?
O5 Tb1 Mn1 81.62(3) . 2_576 ?
O3 Tb1 Mn1 82.28(3) . 2_576 ?
O3 Tb1 Mn1 97.72(3) 2_576 2_576 ?
Mn1 Tb1 Mn1 180.0 . 2_576 ?
O4 Mn1 O2 77.82(5) . . ?
O4 Mn1 O6 76.16(6) . . ?
O2 Mn1 O6 76.88(5) . . ?
O4 Mn1 N3 144.77(7) . . ?
O2 Mn1 N3 125.34(6) . . ?
O6 Mn1 N3 83.60(6) . . ?
O4 Mn1 N1 125.99(7) . . ?
O2 Mn1 N1 83.84(6) . . ?
O6 Mn1 N1 146.72(6) . . ?
N3 Mn1 N1 85.87(7) . . ?
O4 Mn1 N2 83.87(6) . . ?
O2 Mn1 N2 145.71(7) . . ?
O6 Mn1 N2 126.40(7) . . ?
N3 Mn1 N2 85.43(7) . . ?
N1 Mn1 N2 83.87(7) . . ?
O4 Mn1 Tb1 45.93(4) . . ?
O2 Mn1 Tb1 46.27(4) . . ?
O6 Mn1 Tb1 45.59(4) . . ?
N3 Mn1 Tb1 128.17(5) . . ?
N1 Mn1 Tb1 128.90(5) . . ?
N2 Mn1 Tb1 129.00(5) . . ?
C9 O1 C10 116.69(17) . . ?
C11 O2 Mn1 131.74(13) . . ?
C11 O2 Tb1 134.53(13) . . ?
Mn1 O2 Tb1 93.42(5) . . ?
C18 O3 C19 116.67(17) . . ?
C18 O3 Tb1 114.88(12) . . ?
C19 O3 Tb1 128.19(12) . . ?
C20 O4 Mn1 130.90(13) . . ?
C20 O4 Tb1 134.73(13) . . ?
Mn1 O4 Tb1 94.04(5) . . ?
C27 O5 C28 116.27(17) . . ?
C27 O5 Tb1 114.79(12) . . ?
C28 O5 Tb1 128.88(13) . . ?
C29 O6 Mn1 131.35(13) . . ?
C29 O6 Tb1 134.53(13) . . ?
Mn1 O6 Tb1 94.12(5) . . ?
C4 N1 C3 116.76(19) . . ?
C4 N1 Mn1 126.55(15) . . ?
C3 N1 Mn1 116.29(14) . . ?
C13 N2 C12 116.94(18) . . ?
C13 N2 Mn1 125.37(15) . . ?
C12 N2 Mn1 116.48(14) . . ?
C22 N3 C21 116.01(19) . . ?
C22 N3 Mn1 126.81(16) . . ?
C21 N3 Mn1 116.04(14) . . ?
O9 N4 O8 122.0(13) . . ?
O9 N4 O7 118.2(7) . . ?
O8 N4 O7 119.7(11) . . ?
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 . . ?
C3 C2 C1 107.6(2) . . ?
C3 C2 C21 112.36(19) . . ?
C1 C2 C21 106.63(19) . . ?
C3 C2 C12 111.1(2) . . ?
C1 C2 C12 107.25(19) . . ?
C21 C2 C12 111.5(2) . . ?
N1 C3 C2 113.89(19) . . ?
N1 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N1 C4 C5 128.5(2) . . ?
N1 C4 H4 115.8 . . ?
C5 C4 H4 115.8 . . ?
C11 C5 C6 120.3(2) . . ?
C11 C5 C4 124.5(2) . . ?
C6 C5 C4 115.1(2) . . ?
C7 C6 C5 120.7(2) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.0(2) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C9 C8 C7 120.1(2) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
O1 C9 C8 124.8(2) . . ?
O1 C9 C11 113.59(17) . . ?
C8 C9 C11 121.7(2) . . ?
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 C5 123.83(19) . . ?
O2 C11 C9 119.06(19) . . ?
C5 C11 C9 117.10(19) . . ?
N2 C12 C2 113.21(18) . . ?
N2 C12 H12A 108.9 . . ?
C2 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C2 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N2 C13 C14 128.06(19) . . ?
N2 C13 H13 116.0 . . ?
C14 C13 H13 116.0 . . ?
C15 C14 C20 119.5(2) . . ?
C15 C14 C13 116.12(19) . . ?
C20 C14 C13 124.32(19) . . ?
C16 C15 C14 121.4(2) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 119.7(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
O3 C18 C17 124.88(19) . . ?
O3 C18 C20 113.51(17) . . ?
C17 C18 C20 121.61(19) . . ?
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 123.66(19) . . ?
O4 C20 C18 118.81(17) . . ?
C14 C20 C18 117.53(18) . . ?
N3 C21 C2 114.65(18) . . ?
N3 C21 H21A 108.6 . . ?
C2 C21 H21A 108.6 . . ?
N3 C21 H21B 108.6 . . ?
C2 C21 H21B 108.6 . . ?
H21A C21 H21B 107.6 . . ?
N3 C22 C23 127.7(2) . . ?
N3 C22 H22 116.2 . . ?
C23 C22 H22 116.2 . . ?
C24 C23 C29 119.5(2) . . ?
C24 C23 C22 116.0(2) . . ?
C29 C23 C22 124.4(2) . . ?
C25 C24 C23 121.6(2) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C24 C25 C26 119.7(2) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C27 C26 C25 119.9(2) . . ?
C27 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
O5 C27 C26 124.7(2) . . ?
O5 C27 C29 113.53(18) . . ?
C26 C27 C29 121.7(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 123.44(19) . . ?
O6 C29 C27 119.03(18) . . ?
C23 C29 C27 117.52(19) . . ?
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 . . ?
O10 C31 C30 112.5(5) . . ?
O10 C31 H31A 109.1 . . ?
C30 C31 H31A 109.1 . . ?
O10 C31 H31B 109.1 . . ?
C30 C31 H31B 109.1 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C33 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O11 C33 C32 110.4(4) . . ?
O11 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
O11 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.1 . . ?

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 145.3(2) . . . . ?
Mn1 N1 C3 C2 -27.9(2) . . . . ?
C1 C2 C3 N1 -161.7(2) . . . . ?
C21 C2 C3 N1 -44.6(3) . . . . ?
C12 C2 C3 N1 81.1(2) . . . . ?
C3 N1 C4 C5 175.9(2) . . . . ?
Mn1 N1 C4 C5 -11.7(4) . . . . ?
N1 C4 C5 C11 2.4(4) . . . . ?
N1 C4 C5 C6 -174.9(3) . . . . ?
C11 C5 C6 C7 -0.6(4) . . . . ?
C4 C5 C6 C7 176.8(3) . . . . ?
C5 C6 C7 C8 -0.5(5) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C10 O1 C9 C8 0.5(3) . . . . ?
C10 O1 C9 C11 -179.0(2) . . . . ?
C7 C8 C9 O1 -178.9(2) . . . . ?
C7 C8 C9 C11 0.5(4) . . . . ?
Mn1 O2 C11 C5 0.9(3) . . . . ?
Tb1 O2 C11 C5 -170.85(15) . . . . ?
Mn1 O2 C11 C9 -179.88(14) . . . . ?
Tb1 O2 C11 C9 8.4(3) . . . . ?
C6 C5 C11 O2 -179.2(2) . . . . ?
C4 C5 C11 O2 3.7(4) . . . . ?
C6 C5 C11 C9 1.6(3) . . . . ?
C4 C5 C11 C9 -175.6(2) . . . . ?
O1 C9 C11 O2 -1.3(3) . . . . ?
C8 C9 C11 O2 179.1(2) . . . . ?
O1 C9 C11 C5 177.94(19) . . . . ?
C8 C9 C11 C5 -1.6(3) . . . . ?
C13 N2 C12 C2 138.3(2) . . . . ?
Mn1 N2 C12 C2 -29.8(3) . . . . ?
C3 C2 C12 N2 -45.3(3) . . . . ?
C1 C2 C12 N2 -162.7(2) . . . . ?
C21 C2 C12 N2 80.9(3) . . . . ?
C12 N2 C13 C14 175.7(2) . . . . ?
Mn1 N2 C13 C14 -17.3(4) . . . . ?
N2 C13 C14 C15 -178.1(2) . . . . ?
N2 C13 C14 C20 -0.3(4) . . . . ?
C20 C14 C15 C16 -2.3(3) . . . . ?
C13 C14 C15 C16 175.6(2) . . . . ?
C14 C15 C16 C17 -1.0(4) . . . . ?
C15 C16 C17 C18 1.9(3) . . . . ?
C19 O3 C18 C17 0.5(3) . . . . ?
Tb1 O3 C18 C17 -174.11(16) . . . . ?
C19 O3 C18 C20 -179.29(18) . . . . ?
Tb1 O3 C18 C20 6.1(2) . . . . ?
C16 C17 C18 O3 -179.4(2) . . . . ?
C16 C17 C18 C20 0.4(3) . . . . ?
Mn1 O4 C20 C14 6.5(3) . . . . ?
Tb1 O4 C20 C14 178.17(14) . . . . ?
Mn1 O4 C20 C18 -173.45(13) . . . . ?
Tb1 O4 C20 C18 -1.8(3) . . . . ?
C15 C14 C20 O4 -175.5(2) . . . . ?
C13 C14 C20 O4 6.7(3) . . . . ?
C15 C14 C20 C18 4.5(3) . . . . ?
C13 C14 C20 C18 -173.3(2) . . . . ?
O3 C18 C20 O4 -3.8(3) . . . . ?
C17 C18 C20 O4 176.42(19) . . . . ?
O3 C18 C20 C14 176.19(18) . . . . ?
C17 C18 C20 C14 -3.6(3) . . . . ?
C22 N3 C21 C2 140.1(2) . . . . ?
Mn1 N3 C21 C2 -28.6(2) . . . . ?
C3 C2 C21 N3 80.4(2) . . . . ?
C1 C2 C21 N3 -161.9(2) . . . . ?
C12 C2 C21 N3 -45.2(3) . . . . ?
C21 N3 C22 C23 174.9(2) . . . . ?
Mn1 N3 C22 C23 -17.9(3) . . . . ?
N3 C22 C23 C24 -173.6(2) . . . . ?
N3 C22 C23 C29 3.2(4) . . . . ?
C29 C23 C24 C25 -2.2(4) . . . . ?
C22 C23 C24 C25 174.8(2) . . . . ?
C23 C24 C25 C26 0.2(4) . . . . ?
C24 C25 C26 C27 1.0(4) . . . . ?
C28 O5 C27 C26 2.0(3) . . . . ?
Tb1 O5 C27 C26 179.49(18) . . . . ?
C28 O5 C27 C29 -177.13(18) . . . . ?
Tb1 O5 C27 C29 0.4(2) . . . . ?
C25 C26 C27 O5 -179.4(2) . . . . ?
C25 C26 C27 C29 -0.4(4) . . . . ?
Mn1 O6 C29 C23 2.9(3) . . . . ?
Tb1 O6 C29 C23 -176.63(14) . . . . ?
Mn1 O6 C29 C27 -178.04(13) . . . . ?
Tb1 O6 C29 C27 2.4(3) . . . . ?
C24 C23 C29 O6 -178.2(2) . . . . ?
C22 C23 C29 O6 5.1(3) . . . . ?
C24 C23 C29 C27 2.7(3) . . . . ?
C22 C23 C29 C27 -173.96(19) . . . . ?
O5 C27 C29 O6 -1.5(3) . . . . ?
C26 C27 C29 O6 179.4(2) . . . . ?
O5 C27 C29 C23 177.60(18) . . . . ?
C26 C27 C29 C23 -1.5(3) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_181022_aoff2
_database_code_depnum_ccdc_archive 'CCDC 2303374'
loop_
_audit_author_name
_audit_author_address
'Kazuma Takahara'
;Okayama University
Japan
;
_audit_update_record             
;
2023-10-25 deposited with the CCDC.	2024-01-10 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C60 H64 Cl4 Mn2 N7 O15 Tb'
_chemical_formula_moiety         'C60 H64 Cl4 Mn2 N7 O15 Tb'
_chemical_formula_weight         1533.82
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   18.4535(8)
_cell_length_b                   14.8720(5)
_cell_length_c                   25.4136(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.697(2)
_cell_angle_gamma                90.0000
_cell_volume                     6284.7(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    47417
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.57
_cell_measurement_temperature    188
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_exptl_crystal_density_diffrn    1.621
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3104.00
_exptl_absorpt_coefficient_mu    1.748
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.353
_exptl_absorpt_correction_T_max  0.592

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      188
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            61500
_diffrn_reflns_av_unetI/netI     0.0190
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.001
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             14400
_reflns_number_gt                12254
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0242
_refine_ls_wR_factor_ref         0.0634
_refine_ls_wR_factor_gt          0.0604
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14400
_refine_ls_number_parameters     813
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0279P)²+4.3675P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.90
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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)
;
Mn Mn 0.3368 0.7283
;
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)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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 0.5000 0.0000 0.0000 0.02350(4) Uani 1 2 d S . P . .
Tb2 Tb 1.0000 0.5000 0.0000 0.02282(4) Uani 1 2 d S . P . .
Mn1 Mn 0.53350(2) 0.05460(2) 0.13510(2) 0.02213(6) Uani 1 1 d . . . . .
Mn2 Mn 0.97557(2) 0.35547(2) 0.09177(2) 0.02396(6) Uani 1 1 d . . . . .
Cl1 Cl 0.48443(4) 0.40050(4) 0.13233(3) 0.05091(15) Uani 1 1 d . . . . .
Cl2 Cl 0.45218(5) 0.53945(7) 0.04482(4) 0.0785(3) Uani 1 1 d . . . . .
Cl3 Cl 1.00445(5) 0.42089(6) 0.34545(4) 0.0753(2) Uani 1 1 d . . . . .
Cl4 Cl 0.96540(6) 0.52366(11) 0.42608(4) 0.1168(5) Uani 1 1 d . . . . .
O1 O 0.56716(9) -0.18119(9) 0.02360(6) 0.0299(3) Uani 1 1 d . . . . .
O2 O 0.55944(8) -0.06191(8) 0.09611(5) 0.0242(3) Uani 1 1 d . . . . .
O3 O 0.32560(8) 0.02073(10) -0.05454(6) 0.0312(3) Uani 1 1 d . . . . .
O4 O 0.42725(8) 0.03963(9) 0.05455(5) 0.0246(3) Uani 1 1 d . . . . .
O5 O 0.59491(8) 0.14416(9) -0.01871(6) 0.0282(3) Uani 1 1 d . . . . .
O6 O 0.57050(8) 0.11134(8) 0.07287(5) 0.0241(3) Uani 1 1 d . . . . .
O7 O 0.89534(9) 0.41435(9) -0.10875(6) 0.0309(3) Uani 1 1 d . . . . .
O8 O 0.92706(8) 0.36532(8) -0.00269(6) 0.0243(3) Uani 1 1 d . . . . .
O9 O 0.94190(9) 0.66118(9) 0.03427(6) 0.0291(3) Uani 1 1 d . . . . .
O10 O 0.95515(8) 0.49730(8) 0.07551(6) 0.0246(3) Uani 1 1 d . . . . .
O11 O 1.17209(8) 0.47937(9) 0.04004(6) 0.0280(3) Uani 1 1 d . . . . .
O12 O 1.07768(8) 0.40012(9) 0.07850(6) 0.0246(3) Uani 1 1 d . . . . .
O13 O 0.78370(13) -0.5500(2) 0.23997(10) 0.0908(9) Uani 1 1 d . . . . .
O14 O 0.66716(11) -0.53974(15) 0.23615(10) 0.0642(6) Uani 1 1 d . . . . .
O15 O 0.75837(12) -0.44519(12) 0.28688(9) 0.0570(5) Uani 1 1 d . . . . .
N1 N 0.61446(10) -0.01139(11) 0.21712(7) 0.0292(4) Uani 1 1 d . . . . .
N2 N 0.44853(10) 0.05606(12) 0.17409(7) 0.0295(4) Uani 1 1 d . . . . .
N3 N 0.58089(10) 0.18048(11) 0.18208(7) 0.0286(3) Uani 1 1 d . . . . .
N4 N 0.89091(12) 0.24177(12) 0.07014(8) 0.0375(4) Uani 1 1 d . . . . .
N5 N 0.93894(13) 0.38274(12) 0.16126(8) 0.0393(4) Uani 1 1 d . . . . .
N6 N 1.06183(12) 0.25825(13) 0.15111(9) 0.0407(5) Uani 1 1 d . . . . .
N7 N 0.73619(11) -0.51101(12) 0.25373(7) 0.0310(4) Uani 1 1 d . . . . .
C1 C 0.58232(15) 0.13302(17) 0.32863(9) 0.0416(5) Uani 1 1 d . . . . .
H1A H 0.6367 0.1580 0.3488 0.050 Uiso 1 1 calc R U . . .
H1B H 0.5776 0.0800 0.3498 0.050 Uiso 1 1 calc R U . . .
H1C H 0.5429 0.1784 0.3271 0.050 Uiso 1 1 calc R U . . .
C2 C 0.56632(13) 0.10592(14) 0.26618(8) 0.0314(4) Uani 1 1 d . . . . .
C3 C 0.63348(13) 0.04139(15) 0.27064(8) 0.0341(5) Uani 1 1 d . . . . .
H3A H 0.6830 0.0766 0.2797 0.041 Uiso 1 1 calc R U . . .
H3B H 0.6446 -0.0005 0.3035 0.041 Uiso 1 1 calc R U . . .
C4 C 0.63480(13) -0.09459(14) 0.22385(9) 0.0330(4) Uani 1 1 d . . . . .
H4 H 0.6580 -0.1165 0.2628 0.040 Uiso 1 1 calc R U . . .
C5 C 0.62650(13) -0.15914(14) 0.17876(9) 0.0310(4) Uani 1 1 d . . . . .
C6 C 0.65754(16) -0.24677(16) 0.19783(10) 0.0440(6) Uani 1 1 d . . . . .
H6 H 0.6786 -0.2607 0.2382 0.053 Uiso 1 1 calc R U . . .
C7 C 0.65808(17) -0.31129(16) 0.16008(10) 0.0472(6) Uani 1 1 d . . . . .
H7 H 0.6786 -0.3695 0.1741 0.057 Uiso 1 1 calc R U . . .
C8 C 0.62838(14) -0.29158(14) 0.10084(10) 0.0368(5) Uani 1 1 d . . . . .
H8 H 0.6296 -0.3360 0.0744 0.044 Uiso 1 1 calc R U . . .
C9 C 0.59713(12) -0.20752(13) 0.08067(9) 0.0280(4) Uani 1 1 d . . . . .
C10 C 0.57660(15) -0.24309(15) -0.01574(9) 0.0379(5) Uani 1 1 d . . . . .
H10A H 0.5473 -0.2986 -0.0170 0.046 Uiso 1 1 calc R U . . .
H10B H 0.6338 -0.2567 -0.0024 0.046 Uiso 1 1 calc R U . . .
H10C H 0.5552 -0.2165 -0.0549 0.046 Uiso 1 1 calc R U . . .
C11 C 0.59315(11) -0.13969(12) 0.11837(8) 0.0245(4) Uani 1 1 d . . . . .
C12 C 0.48366(13) 0.06005(16) 0.23851(9) 0.0354(5) Uani 1 1 d . . . . .
H12A H 0.4890 -0.0019 0.2540 0.042 Uiso 1 1 calc R U . . .
H12B H 0.4464 0.0931 0.2502 0.042 Uiso 1 1 calc R U . . .
C13 C 0.37160(12) 0.05585(13) 0.14779(9) 0.0280(4) Uani 1 1 d . . . . .
H13 H 0.3443 0.0594 0.1719 0.034 Uiso 1 1 calc R U . . .
C14 C 0.32126(11) 0.05088(12) 0.08535(8) 0.0256(4) Uani 1 1 d . . . . .
C15 C 0.23759(12) 0.05454(13) 0.06817(9) 0.0301(4) Uani 1 1 d . . . . .
H15 H 0.2185 0.0607 0.0972 0.036 Uiso 1 1 calc R U . . .
C16 C 0.18349(12) 0.04943(13) 0.01077(10) 0.0320(4) Uani 1 1 d . . . . .
H16 H 0.1274 0.0531 0.0000 0.038 Uiso 1 1 calc R U . . .
C17 C 0.21115(12) 0.03873(13) -0.03195(9) 0.0301(4) Uani 1 1 d . . . . .
H17 H 0.1738 0.0349 -0.0719 0.036 Uiso 1 1 calc R U . . .
C18 C 0.29251(11) 0.03371(13) -0.01645(8) 0.0260(4) Uani 1 1 d . . . . .
C19 C 0.27117(13) 0.00625(16) -0.11411(9) 0.0364(5) Uani 1 1 d . . . . .
H19A H 0.2379 0.0600 -0.1296 0.044 Uiso 1 1 calc R U . . .
H19B H 0.2366 -0.0453 -0.1169 0.044 Uiso 1 1 calc R U . . .
H19C H 0.3016 -0.0059 -0.1368 0.044 Uiso 1 1 calc R U . . .
C20 C 0.35033(11) 0.04193(12) 0.04270(8) 0.0236(4) Uani 1 1 d . . . . .
C21 C 0.56791(14) 0.19390(14) 0.23451(9) 0.0332(4) Uani 1 1 d . . . . .
H21A H 0.5162 0.2258 0.2234 0.040 Uiso 1 1 calc R U . . .
H21B H 0.6112 0.2330 0.2620 0.040 Uiso 1 1 calc R U . . .
C22 C 0.62547(12) 0.23863(13) 0.17292(8) 0.0278(4) Uani 1 1 d . . . . .
H22 H 0.6500 0.2827 0.2024 0.033 Uiso 1 1 calc R U . . .
C23 C 0.64251(11) 0.24437(13) 0.12245(8) 0.0255(4) Uani 1 1 d . . . . .
C24 C 0.68752(12) 0.32045(14) 0.12091(9) 0.0314(4) Uani 1 1 d . . . . .
H24 H 0.7083 0.3601 0.1534 0.038 Uiso 1 1 calc R U . . .
C25 C 0.70161(13) 0.33780(14) 0.07332(10) 0.0357(5) Uani 1 1 d . . . . .
H25 H 0.7321 0.3891 0.0730 0.043 Uiso 1 1 calc R U . . .
C26 C 0.67107(12) 0.28003(13) 0.02524(9) 0.0305(4) Uani 1 1 d . . . . .
H26 H 0.6801 0.2926 -0.0081 0.037 Uiso 1 1 calc R U . . .
C27 C 0.62773(11) 0.20478(12) 0.02601(8) 0.0246(4) Uani 1 1 d . . . . .
C28 C 0.59693(13) 0.16897(15) -0.07229(8) 0.0325(4) Uani 1 1 d . . . . .
H28A H 0.6529 0.1756 -0.0660 0.039 Uiso 1 1 calc R U . . .
H28B H 0.5686 0.2261 -0.0860 0.039 Uiso 1 1 calc R U . . .
H28C H 0.5707 0.1222 -0.1016 0.039 Uiso 1 1 calc R U . . .
C29 C 0.61222(11) 0.18407(12) 0.07475(8) 0.0228(4) Uani 1 1 d . . . . .
C30 C 0.93859(17) 0.14885(18) 0.22156(12) 0.0504(6) Uani 1 1 d . . . . .
H30A H 0.9479 0.0873 0.2122 0.061 Uiso 1 1 calc R U . . .
H30B H 0.8835 0.1542 0.2175 0.061 Uiso 1 1 calc R U . . .
H30C H 0.9766 0.1631 0.2618 0.061 Uiso 1 1 calc R U . . .
C31 C 0.95084(14) 0.21483(15) 0.17948(10) 0.0370(5) Uani 1 1 d . . . . .
C32 C 0.88299(18) 0.19791(19) 0.11967(11) 0.0533(7) Uani 1 1 d . . . . .
H32A H 0.8784 0.1322 0.1126 0.064 Uiso 1 1 calc R U . . .
H32B H 0.8322 0.2185 0.1200 0.064 Uiso 1 1 calc R U . . .
C33 C 0.85234(13) 0.20380(14) 0.02076(10) 0.0349(5) Uani 1 1 d . . . . .
H33 H 0.8263 0.1489 0.0212 0.042 Uiso 1 1 calc R U . . .
C34 C 0.84335(12) 0.23402(13) -0.03584(9) 0.0291(4) Uani 1 1 d . . . . .
C35 C 0.79415(13) 0.18018(14) -0.08403(10) 0.0356(5) Uani 1 1 d . . . . .
H35 H 0.7711 0.1268 -0.0773 0.043 Uiso 1 1 calc R U . . .
C36 C 0.77900(13) 0.20286(14) -0.13971(10) 0.0374(5) Uani 1 1 d . . . . .
H36 H 0.7461 0.1655 -0.1714 0.045 Uiso 1 1 calc R U . . .
C37 C 0.81247(13) 0.28196(14) -0.14983(10) 0.0339(5) Uani 1 1 d . . . . .
H37 H 0.8019 0.2985 -0.1886 0.041 Uiso 1 1 calc R U . . .
C38 C 0.86047(12) 0.33560(13) -0.10376(9) 0.0269(4) Uani 1 1 d . . . . .
C39 C 0.87954(14) 0.44300(16) -0.16615(9) 0.0377(5) Uani 1 1 d . . . . .
H39A H 0.8215 0.4513 -0.1891 0.045 Uiso 1 1 calc R U . . .
H39B H 0.8989 0.3974 -0.1848 0.045 Uiso 1 1 calc R U . . .
H39C H 0.9073 0.5000 -0.1640 0.045 Uiso 1 1 calc R U . . .
C40 C 0.87873(11) 0.31293(12) -0.04507(9) 0.0249(4) Uani 1 1 d . . . . .
C41 C 0.9467(2) 0.30860(18) 0.20177(12) 0.0593(8) Uani 1 1 d . . . . .
H41A H 0.9002 0.3110 0.2115 0.071 Uiso 1 1 calc R U . . .
H41B H 0.9959 0.3187 0.2384 0.071 Uiso 1 1 calc R U . . .
C42 C 0.90145(14) 0.45239(15) 0.16658(9) 0.0353(5) Uani 1 1 d . . . . .
H42 H 0.8785 0.4475 0.1935 0.042 Uiso 1 1 calc R U . . .
C43 C 0.89016(12) 0.53742(14) 0.13629(9) 0.0292(4) Uani 1 1 d . . . . .
C44 C 0.84847(14) 0.60431(16) 0.15175(11) 0.0406(5) Uani 1 1 d . . . . .
H44 H 0.8279 0.5904 0.1792 0.049 Uiso 1 1 calc R U . . .
C45 C 0.83712(16) 0.68840(17) 0.12815(12) 0.0468(6) Uani 1 1 d . . . . .
H45 H 0.8082 0.7320 0.1387 0.056 Uiso 1 1 calc R U . . .
C46 C 0.86811(14) 0.71032(15) 0.08846(11) 0.0394(5) Uani 1 1 d . . . . .
H46 H 0.8610 0.7692 0.0724 0.047 Uiso 1 1 calc R U . . .
C47 C 0.90918(12) 0.64635(13) 0.07251(9) 0.0272(4) Uani 1 1 d . . . . .
C48 C 0.93837(14) 0.75163(13) 0.01426(10) 0.0333(4) Uani 1 1 d . . . . .
H48A H 0.9669 0.7913 0.0477 0.040 Uiso 1 1 calc R U . . .
H48B H 0.8821 0.7706 -0.0061 0.040 Uiso 1 1 calc R U . . .
H48C H 0.9637 0.7550 -0.0126 0.040 Uiso 1 1 calc R U . . .
C49 C 0.91949(11) 0.55707(13) 0.09455(8) 0.0247(4) Uani 1 1 d . . . . .
C50 C 1.03335(18) 0.1950(2) 0.18313(15) 0.0681(10) Uani 1 1 d . . . . .
H50A H 1.0726 0.1952 0.2248 0.082 Uiso 1 1 calc R U . . .
H50B H 1.0328 0.1337 0.1679 0.082 Uiso 1 1 calc R U . . .
C51 C 1.13316(13) 0.24183(14) 0.15738(9) 0.0322(4) Uani 1 1 d . . . . .
H51 H 1.1597 0.1924 0.1819 0.039 Uiso 1 1 calc R U . . .
C52 C 1.17823(11) 0.28950(12) 0.13165(8) 0.0245(4) Uani 1 1 d . . . . .
C53 C 1.25419(12) 0.25296(13) 0.14338(8) 0.0277(4) Uani 1 1 d . . . . .
H53 H 1.2720 0.2008 0.1671 0.033 Uiso 1 1 calc R U . . .
C54 C 1.30279(12) 0.29072(14) 0.12141(9) 0.0310(4) Uani 1 1 d . . . . .
H54 H 1.3535 0.2647 0.1295 0.037 Uiso 1 1 calc R U . . .
C55 C 1.27714(12) 0.36817(14) 0.08691(9) 0.0299(4) Uani 1 1 d . . . . .
H55 H 1.3110 0.3955 0.0721 0.036 Uiso 1 1 calc R U . . .
C56 C 1.20305(11) 0.40483(12) 0.07446(8) 0.0240(4) Uani 1 1 d . . . . .
C57 C 1.22407(12) 0.52345(15) 0.01970(10) 0.0315(4) Uani 1 1 d . . . . .
H57A H 1.2385 0.4815 -0.0039 0.038 Uiso 1 1 calc R U . . .
H57B H 1.2729 0.5435 0.0532 0.038 Uiso 1 1 calc R U . . .
H57C H 1.1964 0.5756 -0.0041 0.038 Uiso 1 1 calc R U . . .
C58 C 1.15012(11) 0.36577(12) 0.09510(8) 0.0225(4) Uani 1 1 d . . . . .
C59 C 0.52653(17) 0.4775(2) 0.10149(14) 0.0609(7) Uani 1 1 d . . . . .
H59A H 0.5599 0.4448 0.0860 0.073 Uiso 1 1 calc R U . . .
H59B H 0.5620 0.5194 0.1321 0.073 Uiso 1 1 calc R U . . .
C60 C 0.92870(18) 0.4534(3) 0.36562(17) 0.0804(11) Uani 1 1 d . . . . .
H60A H 0.8856 0.4848 0.3325 0.096 Uiso 1 1 calc R U . . .
H60B H 0.9050 0.3991 0.3746 0.096 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_computing_molecular_graphics    'CrystalStructure 4.3'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O4 2.3843(13) . ?
Tb1 O4 2.3843(13) 3_655 ?
Tb1 O2 2.3860(12) . ?
Tb1 O2 2.3860(12) 3_655 ?
Tb1 O6 2.4030(12) 3_655 ?
Tb1 O6 2.4031(12) . ?
Tb1 O3 2.9162(14) 3_655 ?
Tb1 O3 2.9163(14) . ?
Tb1 O1 2.9176(13) . ?
Tb1 O1 2.9177(13) 3_655 ?
Tb1 Mn1 3.3148(3) 3_655 ?
Tb1 Mn1 3.3149(3) . ?
Tb2 O10 2.3971(13) 3_765 ?
Tb2 O10 2.3971(13) . ?
Tb2 O8 2.3976(12) 3_765 ?
Tb2 O8 2.3976(12) . ?
Tb2 O12 2.4002(12) 3_765 ?
Tb2 O12 2.4003(12) . ?
Tb2 O7 2.8916(14) . ?
Tb2 O7 2.8916(14) 3_765 ?
Tb2 O11 2.9004(14) . ?
Tb2 O11 2.9004(14) 3_765 ?
Tb2 O9 2.9092(13) . ?
Tb2 O9 2.9093(13) 3_765 ?
Mn1 O4 2.1456(13) . ?
Mn1 O6 2.1483(13) . ?
Mn1 O2 2.1504(13) . ?
Mn1 N3 2.1886(16) . ?
Mn1 N2 2.1882(17) . ?
Mn1 N1 2.1999(17) . ?
Mn2 O10 2.1511(12) . ?
Mn2 O12 2.1580(13) . ?
Mn2 O8 2.1731(13) . ?
Mn2 N5 2.1851(18) . ?
Mn2 N6 2.1946(18) . ?
Mn2 N4 2.2039(18) . ?
Cl1 C59 1.749(3) . ?
Cl2 C59 1.758(3) . ?
Cl3 C60 1.753(4) . ?
Cl4 C60 1.735(4) . ?
O1 C9 1.367(2) . ?
O1 C10 1.424(2) . ?
O2 C11 1.319(2) . ?
O3 C18 1.364(2) . ?
O3 C19 1.424(2) . ?
O4 C20 1.318(2) . ?
O5 C27 1.369(2) . ?
O5 C28 1.427(2) . ?
O6 C29 1.316(2) . ?
O7 C38 1.368(2) . ?
O7 C39 1.423(2) . ?
O8 C40 1.315(2) . ?
O9 C47 1.366(2) . ?
O9 C48 1.429(2) . ?
O10 C49 1.317(2) . ?
O11 C56 1.374(2) . ?
O11 C57 1.431(2) . ?
O12 C58 1.318(2) . ?
O13 N7 1.222(3) . ?
O14 N7 1.229(2) . ?
O15 N7 1.240(2) . ?
N1 C4 1.283(3) . ?
N1 C3 1.475(3) . ?
N2 C13 1.280(3) . ?
N2 C12 1.478(2) . ?
N3 C22 1.282(3) . ?
N3 C21 1.466(2) . ?
N4 C33 1.275(3) . ?
N4 C32 1.480(3) . ?
N5 C42 1.285(3) . ?
N5 C41 1.473(3) . ?
N6 C51 1.279(3) . ?
N6 C50 1.481(3) . ?
C1 C2 1.537(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 C3 1.532(3) . ?
C2 C12 1.535(3) . ?
C2 C21 1.543(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.451(3) . ?
C4 H4 0.9500 . ?
C5 C11 1.414(3) . ?
C5 C6 1.421(3) . ?
C6 C7 1.360(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.392(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.379(3) . ?
C8 H8 0.9500 . ?
C9 C11 1.415(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.452(3) . ?
C13 H13 0.9500 . ?
C14 C20 1.409(3) . ?
C14 C15 1.412(3) . ?
C15 C16 1.366(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.379(3) . ?
C17 H17 0.9500 . ?
C18 C20 1.422(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.450(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.414(3) . ?
C23 C29 1.414(3) . ?
C24 C25 1.367(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.397(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.381(3) . ?
C26 H26 0.9500 . ?
C27 C29 1.421(3) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C30 C31 1.539(3) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.514(4) . ?
C31 C50 1.514(3) . ?
C31 C41 1.520(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.446(3) . ?
C33 H33 0.9500 . ?
C34 C40 1.411(3) . ?
C34 C35 1.415(3) . ?
C35 C36 1.361(3) . ?
C35 H35 0.9500 . ?
C36 C37 1.403(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.376(3) . ?
C37 H37 0.9500 . ?
C38 C40 1.420(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.448(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.414(3) . ?
C43 C49 1.415(3) . ?
C44 C45 1.363(3) . ?
C44 H44 0.9500 . ?
C45 C46 1.397(3) . ?
C45 H45 0.9500 . ?
C46 C47 1.382(3) . ?
C46 H46 0.9500 . ?
C47 C49 1.421(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.447(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.409(3) . ?
C52 C58 1.414(3) . ?
C53 C54 1.366(3) . ?
C53 H53 0.9500 . ?
C54 C55 1.400(3) . ?
C54 H54 0.9500 . ?
C55 C56 1.375(3) . ?
C55 H55 0.9500 . ?
C56 C58 1.418(3) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?

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
O4 Tb1 O4 180.0 . 3_655 ?
O4 Tb1 O2 67.98(4) . . ?
O4 Tb1 O2 112.02(4) 3_655 . ?
O4 Tb1 O2 112.02(4) . 3_655 ?
O4 Tb1 O2 67.98(4) 3_655 3_655 ?
O2 Tb1 O2 180.0 . 3_655 ?
O4 Tb1 O6 111.42(4) . 3_655 ?
O4 Tb1 O6 68.58(4) 3_655 3_655 ?
O2 Tb1 O6 112.21(4) . 3_655 ?
O2 Tb1 O6 67.79(4) 3_655 3_655 ?
O4 Tb1 O6 68.58(4) . . ?
O4 Tb1 O6 111.42(4) 3_655 . ?
O2 Tb1 O6 67.79(4) . . ?
O2 Tb1 O6 112.21(4) 3_655 . ?
O6 Tb1 O6 180.0 3_655 . ?
O4 Tb1 O3 122.23(4) . 3_655 ?
O4 Tb1 O3 57.77(4) 3_655 3_655 ?
O2 Tb1 O3 63.25(4) . 3_655 ?
O2 Tb1 O3 116.75(4) 3_655 3_655 ?
O6 Tb1 O3 114.24(4) 3_655 3_655 ?
O6 Tb1 O3 65.77(4) . 3_655 ?
O4 Tb1 O3 57.77(4) . . ?
O4 Tb1 O3 122.23(4) 3_655 . ?
O2 Tb1 O3 116.75(4) . . ?
O2 Tb1 O3 63.25(4) 3_655 . ?
O6 Tb1 O3 65.76(4) 3_655 . ?
O6 Tb1 O3 114.24(4) . . ?
O3 Tb1 O3 180.0 3_655 . ?
O4 Tb1 O1 113.88(4) . . ?
O4 Tb1 O1 66.12(4) 3_655 . ?
O2 Tb1 O1 57.82(4) . . ?
O2 Tb1 O1 122.18(4) 3_655 . ?
O6 Tb1 O1 64.01(4) 3_655 . ?
O6 Tb1 O1 115.99(4) . . ?
O3 Tb1 O1 61.43(4) 3_655 . ?
O3 Tb1 O1 118.57(4) . . ?
O4 Tb1 O1 66.12(4) . 3_655 ?
O4 Tb1 O1 113.88(4) 3_655 3_655 ?
O2 Tb1 O1 122.18(4) . 3_655 ?
O2 Tb1 O1 57.82(4) 3_655 3_655 ?
O6 Tb1 O1 115.99(4) 3_655 3_655 ?
O6 Tb1 O1 64.01(4) . 3_655 ?
O3 Tb1 O1 118.57(4) 3_655 3_655 ?
O3 Tb1 O1 61.43(4) . 3_655 ?
O1 Tb1 O1 180.0 . 3_655 ?
O4 Tb1 Mn1 139.78(3) . 3_655 ?
O4 Tb1 Mn1 40.22(3) 3_655 3_655 ?
O2 Tb1 Mn1 139.66(3) . 3_655 ?
O2 Tb1 Mn1 40.34(3) 3_655 3_655 ?
O6 Tb1 Mn1 40.32(3) 3_655 3_655 ?
O6 Tb1 Mn1 139.69(3) . 3_655 ?
O3 Tb1 Mn1 97.94(3) 3_655 3_655 ?
O3 Tb1 Mn1 82.06(3) . 3_655 ?
O1 Tb1 Mn1 81.86(3) . 3_655 ?
O1 Tb1 Mn1 98.14(3) 3_655 3_655 ?
O4 Tb1 Mn1 40.22(3) . . ?
O4 Tb1 Mn1 139.78(3) 3_655 . ?
O2 Tb1 Mn1 40.34(3) . . ?
O2 Tb1 Mn1 139.66(3) 3_655 . ?
O6 Tb1 Mn1 139.68(3) 3_655 . ?
O6 Tb1 Mn1 40.32(3) . . ?
O3 Tb1 Mn1 82.06(3) 3_655 . ?
O3 Tb1 Mn1 97.94(3) . . ?
O1 Tb1 Mn1 98.14(3) . . ?
O1 Tb1 Mn1 81.86(3) 3_655 . ?
Mn1 Tb1 Mn1 180.0 3_655 . ?
O10 Tb2 O10 180.0 3_765 . ?
O10 Tb2 O8 67.94(4) 3_765 3_765 ?
O10 Tb2 O8 112.06(4) . 3_765 ?
O10 Tb2 O8 112.06(4) 3_765 . ?
O10 Tb2 O8 67.94(4) . . ?
O8 Tb2 O8 180.0 3_765 . ?
O10 Tb2 O12 67.25(4) 3_765 3_765 ?
O10 Tb2 O12 112.74(4) . 3_765 ?
O8 Tb2 O12 68.42(4) 3_765 3_765 ?
O8 Tb2 O12 111.57(4) . 3_765 ?
O10 Tb2 O12 112.75(4) 3_765 . ?
O10 Tb2 O12 67.25(4) . . ?
O8 Tb2 O12 111.58(4) 3_765 . ?
O8 Tb2 O12 68.42(4) . . ?
O12 Tb2 O12 180.0 3_765 . ?
O10 Tb2 O7 64.00(4) 3_765 . ?
O10 Tb2 O7 116.00(4) . . ?
O8 Tb2 O7 121.96(4) 3_765 . ?
O8 Tb2 O7 58.04(4) . . ?
O12 Tb2 O7 64.38(4) 3_765 . ?
O12 Tb2 O7 115.62(4) . . ?
O10 Tb2 O7 116.00(4) 3_765 3_765 ?
O10 Tb2 O7 64.00(4) . 3_765 ?
O8 Tb2 O7 58.04(4) 3_765 3_765 ?
O8 Tb2 O7 121.96(4) . 3_765 ?
O12 Tb2 O7 115.62(4) 3_765 3_765 ?
O12 Tb2 O7 64.38(4) . 3_765 ?
O7 Tb2 O7 180.0 . 3_765 ?
O10 Tb2 O11 64.98(4) 3_765 . ?
O10 Tb2 O11 115.02(4) . . ?
O8 Tb2 O11 64.06(4) 3_765 . ?
O8 Tb2 O11 115.94(4) . . ?
O12 Tb2 O11 121.70(4) 3_765 . ?
O12 Tb2 O11 58.30(4) . . ?
O7 Tb2 O11 117.69(4) . . ?
O7 Tb2 O11 62.31(4) 3_765 . ?
O10 Tb2 O11 115.02(4) 3_765 3_765 ?
O10 Tb2 O11 64.98(4) . 3_765 ?
O8 Tb2 O11 115.93(4) 3_765 3_765 ?
O8 Tb2 O11 64.06(4) . 3_765 ?
O12 Tb2 O11 58.29(4) 3_765 3_765 ?
O12 Tb2 O11 121.70(4) . 3_765 ?
O7 Tb2 O11 62.31(4) . 3_765 ?
O7 Tb2 O11 117.69(4) 3_765 3_765 ?
O11 Tb2 O11 180.0 . 3_765 ?
O10 Tb2 O9 121.72(4) 3_765 . ?
O10 Tb2 O9 58.28(4) . . ?
O8 Tb2 O9 65.06(4) 3_765 . ?
O8 Tb2 O9 114.94(4) . . ?
O12 Tb2 O9 64.79(4) 3_765 . ?
O12 Tb2 O9 115.21(4) . . ?
O7 Tb2 O9 117.97(4) . . ?
O7 Tb2 O9 62.03(4) 3_765 . ?
O11 Tb2 O9 118.15(4) . . ?
O11 Tb2 O9 61.85(4) 3_765 . ?
O10 Tb2 O9 58.28(4) 3_765 3_765 ?
O10 Tb2 O9 121.72(4) . 3_765 ?
O8 Tb2 O9 114.94(4) 3_765 3_765 ?
O8 Tb2 O9 65.06(4) . 3_765 ?
O12 Tb2 O9 115.21(4) 3_765 3_765 ?
O12 Tb2 O9 64.79(4) . 3_765 ?
O7 Tb2 O9 62.03(4) . 3_765 ?
O7 Tb2 O9 117.97(4) 3_765 3_765 ?
O11 Tb2 O9 61.85(4) . 3_765 ?
O11 Tb2 O9 118.15(4) 3_765 3_765 ?
O9 Tb2 O9 180.00(5) . 3_765 ?
O4 Mn1 O6 77.82(5) . . ?
O4 Mn1 O2 76.74(5) . . ?
O6 Mn1 O2 76.82(5) . . ?
O4 Mn1 N3 126.37(6) . . ?
O6 Mn1 N3 83.47(5) . . ?
O2 Mn1 N3 145.54(6) . . ?
O4 Mn1 N2 83.99(6) . . ?
O6 Mn1 N2 148.02(6) . . ?
O2 Mn1 N2 124.27(6) . . ?
N3 Mn1 N2 86.54(6) . . ?
O4 Mn1 N1 145.28(6) . . ?
O6 Mn1 N1 124.80(6) . . ?
O2 Mn1 N1 83.21(6) . . ?
N3 Mn1 N1 85.30(6) . . ?
N2 Mn1 N1 84.32(6) . . ?
O4 Mn1 Tb1 45.85(4) . . ?
O6 Mn1 Tb1 46.36(3) . . ?
O2 Mn1 Tb1 45.91(3) . . ?
N3 Mn1 Tb1 128.72(4) . . ?
N2 Mn1 Tb1 128.53(4) . . ?
N1 Mn1 Tb1 128.11(5) . . ?
O10 Mn2 O12 76.13(5) . . ?
O10 Mn2 O8 76.56(5) . . ?
O12 Mn2 O8 77.05(5) . . ?
O10 Mn2 N5 83.31(6) . . ?
O12 Mn2 N5 131.78(7) . . ?
O8 Mn2 N5 139.17(7) . . ?
O10 Mn2 N6 142.42(7) . . ?
O12 Mn2 N6 83.56(6) . . ?
O8 Mn2 N6 129.21(7) . . ?
N5 Mn2 N6 87.33(7) . . ?
O10 Mn2 N4 131.17(7) . . ?
O12 Mn2 N4 140.33(6) . . ?
O8 Mn2 N4 82.43(6) . . ?
N5 Mn2 N4 84.83(7) . . ?
N6 Mn2 N4 83.71(7) . . ?
O10 Mn2 Tb2 45.64(4) . . ?
O12 Mn2 Tb2 45.73(3) . . ?
O8 Mn2 Tb2 45.69(3) . . ?
N5 Mn2 Tb2 128.83(5) . . ?
N6 Mn2 Tb2 128.75(5) . . ?
N4 Mn2 Tb2 127.93(5) . . ?
C9 O1 C10 116.32(15) . . ?
C9 O1 Tb1 115.03(11) . . ?
C10 O1 Tb1 128.54(11) . . ?
C11 O2 Mn1 131.81(12) . . ?
C11 O2 Tb1 134.38(12) . . ?
Mn1 O2 Tb1 93.75(5) . . ?
C18 O3 C19 116.70(16) . . ?
C18 O3 Tb1 114.78(11) . . ?
C19 O3 Tb1 127.85(13) . . ?
C20 O4 Mn1 131.57(12) . . ?
C20 O4 Tb1 134.11(11) . . ?
Mn1 O4 Tb1 93.92(5) . . ?
C27 O5 C28 115.90(15) . . ?
C29 O6 Mn1 131.57(11) . . ?
C29 O6 Tb1 134.97(11) . . ?
Mn1 O6 Tb1 93.32(5) . . ?
C38 O7 C39 117.10(16) . . ?
C38 O7 Tb2 115.76(11) . . ?
C39 O7 Tb2 127.07(12) . . ?
C40 O8 Mn2 132.30(12) . . ?
C40 O8 Tb2 133.73(12) . . ?
Mn2 O8 Tb2 93.88(5) . . ?
C47 O9 C48 116.03(15) . . ?
C47 O9 Tb2 114.45(11) . . ?
C48 O9 Tb2 129.40(12) . . ?
C49 O10 Mn2 131.70(12) . . ?
C49 O10 Tb2 133.15(11) . . ?
Mn2 O10 Tb2 94.46(5) . . ?
C56 O11 C57 116.17(15) . . ?
C56 O11 Tb2 113.49(11) . . ?
C57 O11 Tb2 128.93(11) . . ?
C58 O12 Mn2 131.60(11) . . ?
C58 O12 Tb2 131.55(11) . . ?
Mn2 O12 Tb2 94.19(5) . . ?
C4 N1 C3 116.85(17) . . ?
C4 N1 Mn1 126.57(14) . . ?
C3 N1 Mn1 115.38(13) . . ?
C13 N2 C12 115.65(17) . . ?
C13 N2 Mn1 127.86(14) . . ?
C12 N2 Mn1 116.48(13) . . ?
C22 N3 C21 116.34(17) . . ?
C22 N3 Mn1 127.86(14) . . ?
C21 N3 Mn1 115.35(12) . . ?
C33 N4 C32 115.03(19) . . ?
C33 N4 Mn2 128.17(14) . . ?
C32 N4 Mn2 116.53(15) . . ?
C42 N5 C41 115.05(19) . . ?
C42 N5 Mn2 127.16(15) . . ?
C41 N5 Mn2 117.12(15) . . ?
C51 N6 C50 113.68(19) . . ?
C51 N6 Mn2 127.74(14) . . ?
C50 N6 Mn2 118.12(15) . . ?
O13 N7 O14 119.4(2) . . ?
O13 N7 O15 120.2(2) . . ?
O14 N7 O15 120.4(2) . . ?
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 . . ?
C3 C2 C12 111.51(18) . . ?
C3 C2 C1 107.51(18) . . ?
C12 C2 C1 107.30(17) . . ?
C3 C2 C21 111.84(17) . . ?
C12 C2 C21 112.19(18) . . ?
C1 C2 C21 106.13(17) . . ?
N1 C3 C2 113.82(16) . . ?
N1 C3 H3A 108.8 . . ?
C2 C3 H3A 108.8 . . ?
N1 C3 H3B 108.8 . . ?
C2 C3 H3B 108.8 . . ?
H3A C3 H3B 107.7 . . ?
N1 C4 C5 127.47(18) . . ?
N1 C4 H4 116.3 . . ?
C5 C4 H4 116.3 . . ?
C11 C5 C6 118.62(19) . . ?
C11 C5 C4 124.68(18) . . ?
C6 C5 C4 116.64(18) . . ?
C7 C6 C5 122.1(2) . . ?
C7 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
C6 C7 C8 119.6(2) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
O1 C9 C8 124.46(19) . . ?
O1 C9 C11 113.48(16) . . ?
C8 C9 C11 122.06(18) . . ?
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 C5 123.19(18) . . ?
O2 C11 C9 119.21(16) . . ?
C5 C11 C9 117.59(17) . . ?
N2 C12 C2 113.38(16) . . ?
N2 C12 H12A 108.9 . . ?
C2 C12 H12A 108.9 . . ?
N2 C12 H12B 108.9 . . ?
C2 C12 H12B 108.9 . . ?
H12A C12 H12B 107.7 . . ?
N2 C13 C14 127.57(18) . . ?
N2 C13 H13 116.2 . . ?
C14 C13 H13 116.2 . . ?
C20 C14 C15 119.73(18) . . ?
C20 C14 C13 124.69(17) . . ?
C15 C14 C13 115.58(18) . . ?
C16 C15 C14 121.53(19) . . ?
C16 C15 H15 119.2 . . ?
C14 C15 H15 119.2 . . ?
C15 C16 C17 119.52(19) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C18 C17 C16 120.29(19) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
O3 C18 C17 124.89(18) . . ?
O3 C18 C20 113.63(16) . . ?
C17 C18 C20 121.48(19) . . ?
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 123.96(17) . . ?
O4 C20 C18 118.65(17) . . ?
C14 C20 C18 117.38(17) . . ?
N3 C21 C2 113.97(17) . . ?
N3 C21 H21A 108.8 . . ?
C2 C21 H21A 108.8 . . ?
N3 C21 H21B 108.8 . . ?
C2 C21 H21B 108.8 . . ?
H21A C21 H21B 107.7 . . ?
N3 C22 C23 127.06(18) . . ?
N3 C22 H22 116.5 . . ?
C23 C22 H22 116.5 . . ?
C24 C23 C29 120.17(18) . . ?
C24 C23 C22 115.28(17) . . ?
C29 C23 C22 124.37(17) . . ?
C25 C24 C23 120.98(19) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C26 119.88(18) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C27 C26 C25 120.17(19) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
O5 C27 C26 124.92(17) . . ?
O5 C27 C29 113.40(16) . . ?
C26 C27 C29 121.67(17) . . ?
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 124.05(17) . . ?
O6 C29 C27 118.83(16) . . ?
C23 C29 C27 117.11(16) . . ?
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 . . ?
C32 C31 C50 113.7(2) . . ?
C32 C31 C41 111.9(2) . . ?
C50 C31 C41 111.6(2) . . ?
C32 C31 C30 106.6(2) . . ?
C50 C31 C30 106.29(19) . . ?
C41 C31 C30 106.2(2) . . ?
N4 C32 C31 115.9(2) . . ?
N4 C32 H32A 108.3 . . ?
C31 C32 H32A 108.3 . . ?
N4 C32 H32B 108.3 . . ?
C31 C32 H32B 108.3 . . ?
H32A C32 H32B 107.4 . . ?
N4 C33 C34 128.00(19) . . ?
N4 C33 H33 116.0 . . ?
C34 C33 H33 116.0 . . ?
C40 C34 C35 119.77(19) . . ?
C40 C34 C33 124.19(19) . . ?
C35 C34 C33 116.03(18) . . ?
C36 C35 C34 121.7(2) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 119.4(2) . . ?
C35 C36 H36 120.3 . . ?
C37 C36 H36 120.3 . . ?
C38 C37 C36 120.1(2) . . ?
C38 C37 H37 119.9 . . ?
C36 C37 H37 119.9 . . ?
O7 C38 C37 124.93(19) . . ?
O7 C38 C40 113.17(16) . . ?
C37 C38 C40 121.89(19) . . ?
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 123.71(18) . . ?
O8 C40 C38 119.17(17) . . ?
C34 C40 C38 117.12(18) . . ?
N5 C41 C31 115.6(2) . . ?
N5 C41 H41A 108.4 . . ?
C31 C41 H41A 108.4 . . ?
N5 C41 H41B 108.4 . . ?
C31 C41 H41B 108.4 . . ?
H41A C41 H41B 107.4 . . ?
N5 C42 C43 127.45(19) . . ?
N5 C42 H42 116.3 . . ?
C43 C42 H42 116.3 . . ?
C44 C43 C49 119.62(19) . . ?
C44 C43 C42 115.92(19) . . ?
C49 C43 C42 124.44(18) . . ?
C45 C44 C43 121.4(2) . . ?
C45 C44 H44 119.3 . . ?
C43 C44 H44 119.3 . . ?
C44 C45 C46 119.9(2) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 H45 120.0 . . ?
C47 C46 C45 120.0(2) . . ?
C47 C46 H46 120.0 . . ?
C45 C46 H46 120.0 . . ?
O9 C47 C46 124.42(19) . . ?
O9 C47 C49 113.95(16) . . ?
C46 C47 C49 121.62(19) . . ?
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 C43 123.42(17) . . ?
O10 C49 C47 119.26(17) . . ?
C43 C49 C47 117.32(17) . . ?
N6 C50 C31 115.5(2) . . ?
N6 C50 H50A 108.4 . . ?
C31 C50 H50A 108.4 . . ?
N6 C50 H50B 108.4 . . ?
C31 C50 H50B 108.4 . . ?
H50A C50 H50B 107.5 . . ?
N6 C51 C52 127.76(18) . . ?
N6 C51 H51 116.1 . . ?
C52 C51 H51 116.1 . . ?
C53 C52 C58 119.74(18) . . ?
C53 C52 C51 115.43(17) . . ?
C58 C52 C51 124.79(17) . . ?
C54 C53 C52 121.61(18) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 119.38(18) . . ?
C53 C54 H54 120.3 . . ?
C55 C54 H54 120.3 . . ?
C56 C55 C54 120.18(19) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
O11 C56 C55 124.32(17) . . ?
O11 C56 C58 113.77(16) . . ?
C55 C56 C58 121.87(17) . . ?
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 C52 123.60(17) . . ?
O12 C58 C56 119.24(16) . . ?
C52 C58 C56 117.13(17) . . ?
Cl1 C59 Cl2 111.69(16) . . ?
Cl1 C59 H59A 109.3 . . ?
Cl2 C59 H59A 109.3 . . ?
Cl1 C59 H59B 109.3 . . ?
Cl2 C59 H59B 109.3 . . ?
H59A C59 H59B 107.9 . . ?
Cl4 C60 Cl3 111.74(17) . . ?
Cl4 C60 H60A 109.3 . . ?
Cl3 C60 H60A 109.3 . . ?
Cl4 C60 H60B 109.3 . . ?
Cl3 C60 H60B 109.3 . . ?
H60A C60 H60B 107.9 . . ?

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 -138.6(2) . . . . ?
Mn1 N1 C3 C2 29.7(2) . . . . ?
C12 C2 C3 N1 45.3(2) . . . . ?
C1 C2 C3 N1 162.64(18) . . . . ?
C21 C2 C3 N1 -81.2(2) . . . . ?
C3 N1 C4 C5 -176.7(2) . . . . ?
Mn1 N1 C4 C5 16.5(3) . . . . ?
N1 C4 C5 C11 -0.4(4) . . . . ?
N1 C4 C5 C6 176.9(2) . . . . ?
C11 C5 C6 C7 1.8(4) . . . . ?
C4 C5 C6 C7 -175.6(2) . . . . ?
C5 C6 C7 C8 0.8(4) . . . . ?
C6 C7 C8 C9 -1.3(4) . . . . ?
C10 O1 C9 C8 -6.2(3) . . . . ?
Tb1 O1 C9 C8 177.12(17) . . . . ?
C10 O1 C9 C11 173.97(18) . . . . ?
Tb1 O1 C9 C11 -2.7(2) . . . . ?
C7 C8 C9 O1 179.4(2) . . . . ?
C7 C8 C9 C11 -0.8(3) . . . . ?
Mn1 O2 C11 C5 -5.1(3) . . . . ?
Tb1 O2 C11 C5 178.26(14) . . . . ?
Mn1 O2 C11 C9 175.31(13) . . . . ?
Tb1 O2 C11 C9 -1.3(3) . . . . ?
C6 C5 C11 O2 176.7(2) . . . . ?
C4 C5 C11 O2 -6.1(3) . . . . ?
C6 C5 C11 C9 -3.7(3) . . . . ?
C4 C5 C11 C9 173.5(2) . . . . ?
O1 C9 C11 O2 2.7(3) . . . . ?
C8 C9 C11 O2 -177.10(19) . . . . ?
O1 C9 C11 C5 -176.86(17) . . . . ?
C8 C9 C11 C5 3.3(3) . . . . ?
C13 N2 C12 C2 -151.19(19) . . . . ?
Mn1 N2 C12 C2 27.3(2) . . . . ?
C3 C2 C12 N2 -80.8(2) . . . . ?
C1 C2 C12 N2 161.72(19) . . . . ?
C21 C2 C12 N2 45.5(3) . . . . ?
C12 N2 C13 C14 -178.90(19) . . . . ?
Mn1 N2 C13 C14 2.8(3) . . . . ?
N2 C13 C14 C20 2.5(3) . . . . ?
N2 C13 C14 C15 -178.22(19) . . . . ?
C20 C14 C15 C16 0.1(3) . . . . ?
C13 C14 C15 C16 -179.20(18) . . . . ?
C14 C15 C16 C17 1.2(3) . . . . ?
C15 C16 C17 C18 -0.3(3) . . . . ?
C19 O3 C18 C17 -3.8(3) . . . . ?
Tb1 O3 C18 C17 -175.15(15) . . . . ?
C19 O3 C18 C20 176.16(17) . . . . ?
Tb1 O3 C18 C20 4.8(2) . . . . ?
C16 C17 C18 O3 178.02(18) . . . . ?
C16 C17 C18 C20 -1.9(3) . . . . ?
Mn1 O4 C20 C14 -3.8(3) . . . . ?
Tb1 O4 C20 C14 166.92(13) . . . . ?
Mn1 O4 C20 C18 177.13(12) . . . . ?
Tb1 O4 C20 C18 -12.2(3) . . . . ?
C15 C14 C20 O4 178.70(17) . . . . ?
C13 C14 C20 O4 -2.1(3) . . . . ?
C15 C14 C20 C18 -2.2(3) . . . . ?
C13 C14 C20 C18 177.05(17) . . . . ?
O3 C18 C20 O4 2.3(2) . . . . ?
C17 C18 C20 O4 -177.72(17) . . . . ?
O3 C18 C20 C14 -176.82(16) . . . . ?
C17 C18 C20 C14 3.1(3) . . . . ?
C22 N3 C21 C2 -141.95(19) . . . . ?
Mn1 N3 C21 C2 31.0(2) . . . . ?
C3 C2 C21 N3 43.5(2) . . . . ?
C12 C2 C21 N3 -82.6(2) . . . . ?
C1 C2 C21 N3 160.50(18) . . . . ?
C21 N3 C22 C23 -175.00(19) . . . . ?
Mn1 N3 C22 C23 13.1(3) . . . . ?
N3 C22 C23 C24 174.2(2) . . . . ?
N3 C22 C23 C29 -0.8(3) . . . . ?
C29 C23 C24 C25 0.9(3) . . . . ?
C22 C23 C24 C25 -174.3(2) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C27 -1.0(3) . . . . ?
C28 O5 C27 C26 -9.1(3) . . . . ?
C28 O5 C27 C29 170.05(17) . . . . ?
C25 C26 C27 O5 179.67(19) . . . . ?
C25 C26 C27 C29 0.6(3) . . . . ?
Mn1 O6 C29 C23 -0.7(3) . . . . ?
Tb1 O6 C29 C23 173.93(13) . . . . ?
Mn1 O6 C29 C27 179.88(12) . . . . ?
Tb1 O6 C29 C27 -5.5(3) . . . . ?
C24 C23 C29 O6 179.34(18) . . . . ?
C22 C23 C29 O6 -5.9(3) . . . . ?
C24 C23 C29 C27 -1.3(3) . . . . ?
C22 C23 C29 C27 173.49(18) . . . . ?
O5 C27 C29 O6 0.8(2) . . . . ?
C26 C27 C29 O6 179.98(18) . . . . ?
O5 C27 C29 C23 -178.66(16) . . . . ?
C26 C27 C29 C23 0.5(3) . . . . ?
C33 N4 C32 C31 155.7(2) . . . . ?
Mn2 N4 C32 C31 -18.9(3) . . . . ?
C50 C31 C32 N4 -52.2(3) . . . . ?
C41 C31 C32 N4 75.4(3) . . . . ?
C30 C31 C32 N4 -168.9(2) . . . . ?
C32 N4 C33 C34 175.0(2) . . . . ?
Mn2 N4 C33 C34 -11.2(4) . . . . ?
N4 C33 C34 C40 1.2(4) . . . . ?
N4 C33 C34 C35 -177.5(2) . . . . ?
C40 C34 C35 C36 -0.7(3) . . . . ?
C33 C34 C35 C36 178.0(2) . . . . ?
C34 C35 C36 C37 -0.5(3) . . . . ?
C35 C36 C37 C38 0.4(3) . . . . ?
C39 O7 C38 C37 0.9(3) . . . . ?
Tb2 O7 C38 C37 -176.24(16) . . . . ?
C39 O7 C38 C40 -179.28(17) . . . . ?
Tb2 O7 C38 C40 3.6(2) . . . . ?
C36 C37 C38 O7 -179.28(19) . . . . ?
C36 C37 C38 C40 0.9(3) . . . . ?
Mn2 O8 C40 C34 2.9(3) . . . . ?
Tb2 O8 C40 C34 178.39(13) . . . . ?
Mn2 O8 C40 C38 -176.94(12) . . . . ?
Tb2 O8 C40 C38 -1.4(3) . . . . ?
C35 C34 C40 O8 -177.94(18) . . . . ?
C33 C34 C40 O8 3.5(3) . . . . ?
C35 C34 C40 C38 1.9(3) . . . . ?
C33 C34 C40 C38 -176.73(19) . . . . ?
O7 C38 C40 O8 -2.0(3) . . . . ?
C37 C38 C40 O8 177.83(18) . . . . ?
O7 C38 C40 C34 178.17(16) . . . . ?
C37 C38 C40 C34 -2.0(3) . . . . ?
C42 N5 C41 C31 150.7(2) . . . . ?
Mn2 N5 C41 C31 -20.6(3) . . . . ?
C32 C31 C41 N5 -51.1(3) . . . . ?
C50 C31 C41 N5 77.6(3) . . . . ?
C30 C31 C41 N5 -167.0(2) . . . . ?
C41 N5 C42 C43 174.8(2) . . . . ?
Mn2 N5 C42 C43 -15.0(4) . . . . ?
N5 C42 C43 C44 -178.0(2) . . . . ?
N5 C42 C43 C49 0.3(4) . . . . ?
C49 C43 C44 C45 -1.3(4) . . . . ?
C42 C43 C44 C45 177.1(2) . . . . ?
C43 C44 C45 C46 -1.0(4) . . . . ?
C44 C45 C46 C47 1.0(4) . . . . ?
C48 O9 C47 C46 5.6(3) . . . . ?
Tb2 O9 C47 C46 -170.73(17) . . . . ?
C48 O9 C47 C49 -175.50(17) . . . . ?
Tb2 O9 C47 C49 8.1(2) . . . . ?
C45 C46 C47 O9 -179.8(2) . . . . ?
C45 C46 C47 C49 1.4(3) . . . . ?
Mn2 O10 C49 C43 4.8(3) . . . . ?
Tb2 O10 C49 C43 172.82(13) . . . . ?
Mn2 O10 C49 C47 -175.06(13) . . . . ?
Tb2 O10 C49 C47 -7.1(3) . . . . ?
C44 C43 C49 O10 -176.33(19) . . . . ?
C42 C43 C49 O10 5.4(3) . . . . ?
C44 C43 C49 C47 3.6(3) . . . . ?
C42 C43 C49 C47 -174.74(19) . . . . ?
O9 C47 C49 O10 -2.7(3) . . . . ?
C46 C47 C49 O10 176.22(19) . . . . ?
O9 C47 C49 C43 177.44(17) . . . . ?
C46 C47 C49 C43 -3.7(3) . . . . ?
C51 N6 C50 C31 177.0(3) . . . . ?
Mn2 N6 C50 C31 -10.2(4) . . . . ?
C32 C31 C50 N6 70.0(3) . . . . ?
C41 C31 C50 N6 -57.7(4) . . . . ?
C30 C31 C50 N6 -173.1(3) . . . . ?
C50 N6 C51 C52 179.1(3) . . . . ?
Mn2 N6 C51 C52 7.2(4) . . . . ?
N6 C51 C52 C53 -176.2(2) . . . . ?
N6 C51 C52 C58 1.4(4) . . . . ?
C58 C52 C53 C54 1.6(3) . . . . ?
C51 C52 C53 C54 179.43(19) . . . . ?
C52 C53 C54 C55 0.7(3) . . . . ?
C53 C54 C55 C56 -1.2(3) . . . . ?
C57 O11 C56 C55 -4.2(3) . . . . ?
Tb2 O11 C56 C55 163.42(16) . . . . ?
C57 O11 C56 C58 177.84(16) . . . . ?
Tb2 O11 C56 C58 -14.50(19) . . . . ?
C54 C55 C56 O11 -178.51(18) . . . . ?
C54 C55 C56 C58 -0.8(3) . . . . ?
Mn2 O12 C58 C52 -5.1(3) . . . . ?
Tb2 O12 C58 C52 -161.71(13) . . . . ?
Mn2 O12 C58 C56 173.08(12) . . . . ?
Tb2 O12 C58 C56 16.5(2) . . . . ?
C53 C52 C58 O12 174.86(17) . . . . ?
C51 C52 C58 O12 -2.7(3) . . . . ?
C53 C52 C58 C56 -3.4(3) . . . . ?
C51 C52 C58 C56 179.04(18) . . . . ?
O11 C56 C58 O12 2.6(2) . . . . ?
C55 C56 C58 O12 -175.33(18) . . . . ?
O11 C56 C58 C52 -179.02(16) . . . . ?
C55 C56 C58 C52 3.0(3) . . . . ?


#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.


