# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_songfq_s3_sq
_database_code_depnum_ccdc_archive 'CCDC 2171975'
loop_
_audit_author_name
_audit_author_address
'Xueqin Song'
;Lanzhou Jiaotong University
China
;
_audit_update_record             
;
2022-05-11 deposited with the CCDC.	2023-09-12 downloaded from the CCDC.
;
_audit_creation_date             2019-12-31
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H42 N8 O20 Tb2'
_chemical_formula_sum            'C40 H42 N8 O20 Tb2'
_chemical_formula_weight         1272.65
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -9.1472 9.1891 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.0020(5)
_cell_length_b                   15.5597(5)
_cell_length_c                   24.3406(9)
_cell_angle_alpha                90
_cell_angle_beta                 99.222(4)
_cell_angle_gamma                90
_cell_volume                     5608.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4749
_cell_measurement_temperature    173.20(10)
_cell_measurement_theta_max      70.4340
_cell_measurement_theta_min      4.6320
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    12.873
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44845
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2512
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0463
_diffrn_reflns_av_unetI/netI     0.0725
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20418
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.077
_diffrn_reflns_theta_min         3.679
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      173.20(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -15.00  12.00   1.00    2.00    --    0.00  57.00  60.00   27
  2  ω     20.00  60.00   1.00    2.00    --    0.00  57.00  60.00   40
  3  ω    -10.00  87.00   1.00    3.00    --   56.00 -38.00   0.00   97
  4  ω     40.00  99.00   1.00    3.00    --   56.00 -99.00  90.00   59
  5  ω     49.00 106.00   1.00    5.00    --  112.00 -50.00 150.00   57
  6  ω     47.00 136.00   1.00    5.00    --  112.00 -38.00   0.00   89
  7  ω     64.00 116.00   1.00    5.00    --  112.00-111.00 -90.00   52
  8  ω     41.00 106.00   1.00    5.00    --  112.00 -38.00-150.00   65
  9  ω     91.00 162.00   1.00    5.00    --  112.00  25.00-180.00   71
 10  ω    104.00 177.00   1.00    5.00    --  112.00 111.00-180.00   73
 11  ω     68.00 148.00   1.00    5.00    --  112.00 178.00 -90.00   80
 12  ω     70.00 125.00   1.00    5.00    --  112.00 178.00 120.00   55
 13  ω     25.00  86.00   1.00    3.00    --   56.00  77.00-150.00   61
 14  ω     35.00 126.00   1.00    3.00    --   56.00  38.00-180.00   91
 15  ω    -21.00  32.00   1.00    2.00    --    0.00 -77.00 150.00   53
 16  ω    -72.00 -29.00   1.00    2.00    --    0.00 -77.00 150.00   43
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0775438000
_diffrn_orient_matrix_UB_12      0.0141438000
_diffrn_orient_matrix_UB_13      0.0488791000
_diffrn_orient_matrix_UB_21      -0.0690202000
_diffrn_orient_matrix_UB_22      0.0251841000
_diffrn_orient_matrix_UB_23      0.0376912000
_diffrn_orient_matrix_UB_31      -0.0066901000
_diffrn_orient_matrix_UB_32      -0.0946980000
_diffrn_orient_matrix_UB_33      0.0174166000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8024
_reflns_number_total             10602
_reflns_odcompleteness_completeness 99.91
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.649
_refine_diff_density_min         -1.180
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10602
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0483
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0571P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1162
_refine_ls_wR_factor_ref         0.1307
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
2. Rigid bond restraints
 N5, C34
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N5) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C33(H33A,H33B), C31(H31A,H31B), C30(H30A,H30B), C32(H32A,H32B), C12(H12A,
 H12B), C13(H13A,H13B), C11(H11A,H11B), C28(H28A,H28B), C8(H8A,H8B), C10(H10A,
 H10B), C9(H9A,H9B), C29(H29A,H29B)
4.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C34(H34), N4(H4), C36(H36), C25(H25), C14(H14), C24(H24), C16(H16),
 C22(H22), C2(H2), C39(H39), C19(H19), C4(H4A), C5(H5), C3(H3), C38(H38),
 C18(H18), C23(H23)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.62384(2) 0.47780(2) 0.24362(2) 0.02160(9) Uani 1 1 d . . . . .
Tb2 Tb 0.38086(2) 0.42709(2) 0.26531(2) 0.02278(9) Uani 1 1 d . . . . .
O11 O 0.6384(3) 0.5453(3) 0.33669(16) 0.0285(9) Uani 1 1 d . . . . .
O4 O 0.3687(3) 0.3643(3) 0.17164(17) 0.0320(9) Uani 1 1 d . . . . .
O8 O 0.4733(3) 0.5246(2) 0.22834(16) 0.0247(8) Uani 1 1 d . . . . .
N7 N 0.8073(4) 0.4232(3) 0.2849(3) 0.0406(14) Uani 1 1 d . . . . .
O12 O 0.6289(3) 0.5128(3) 0.15626(16) 0.0310(9) Uani 1 1 d . . . . .
O9 O 0.3739(3) 0.5553(3) 0.31171(19) 0.0374(10) Uani 1 1 d . . . . .
O10 O 0.5687(3) 0.6151(3) 0.42833(19) 0.0410(11) Uani 1 1 d . . . . .
O5 O 0.3727(3) 0.3876(3) 0.35267(17) 0.0331(10) Uani 1 1 d . . . . .
N2 N 0.3383(3) 0.2715(3) 0.26228(18) 0.0223(9) Uani 1 1 d . . . . .
O2 O 0.6320(3) 0.3473(3) 0.19919(18) 0.0337(10) Uani 1 1 d . . . . .
C33 C 0.6642(4) 0.6796(4) 0.2956(2) 0.0289(13) Uani 1 1 d . . . . .
H33A H 0.6044 0.7007 0.2990 0.035 Uiso 1 1 calc R . . . .
H33B H 0.7044 0.7287 0.2973 0.035 Uiso 1 1 calc R . . . .
O19 O 0.2632(3) 0.5097(3) 0.2026(2) 0.0408(11) Uani 1 1 d . . . . .
N8 N 0.1980(4) 0.4847(3) 0.2259(3) 0.0417(14) Uani 1 1 d . . . . .
O3 O 0.4382(3) 0.2964(3) 0.0800(2) 0.0425(11) Uani 1 1 d . . . . .
N1 N 0.5836(4) 0.2240(3) 0.1569(2) 0.0386(13) Uani 1 1 d . . . . .
H1 H 0.5648 0.1724 0.1602 0.046 Uiso 1 1 calc R . . . .
O1 O 0.5321(2) 0.3813(2) 0.28229(16) 0.0232(8) Uani 1 1 d . . . . .
C34 C 0.6878(4) 0.6795(4) 0.2038(2) 0.0253(12) Uani 1 1 d . U . . .
H34 H 0.7088 0.7345 0.2134 0.030 Uiso 1 1 calc R . . . .
O16 O 0.7883(3) 0.4809(3) 0.2483(2) 0.0490(13) Uani 1 1 d . . . . .
C15 C 0.3075(4) 0.2491(4) 0.3565(2) 0.0263(12) Uani 1 1 d . . . . .
N5 N 0.6606(3) 0.6364(3) 0.24157(17) 0.0269(11) Uani 1 1 d . U . . .
C26 C 0.4219(4) 0.6635(4) 0.2542(3) 0.0294(13) Uani 1 1 d . . . . .
C31 C 0.6392(4) 0.4992(4) 0.3883(3) 0.0335(14) Uani 1 1 d . . . . .
H31A H 0.6953 0.5107 0.4130 0.040 Uiso 1 1 calc R . . . .
H31B H 0.6359 0.4379 0.3809 0.040 Uiso 1 1 calc R . . . .
O18 O 0.2168(3) 0.4280(3) 0.2633(2) 0.0482(13) Uani 1 1 d . . . . .
N4 N 0.4182(4) 0.6798(4) 0.3527(2) 0.0404(13) Uani 1 1 d . . . . .
H4 H 0.4356 0.7318 0.3490 0.048 Uiso 1 1 calc R . . . .
C35 C 0.6901(4) 0.6529(4) 0.1466(2) 0.0254(12) Uani 1 1 d . . . . .
C27 C 0.4036(4) 0.6300(4) 0.3085(3) 0.0316(13) Uani 1 1 d . . . . .
C7 C 0.5977(4) 0.2736(4) 0.2009(3) 0.0315(13) Uani 1 1 d . . . . .
O15 O 0.7424(3) 0.3964(3) 0.3076(2) 0.0405(11) Uani 1 1 d . . . . .
O6 O 0.1937(5) 0.0747(3) 0.4525(2) 0.0661(18) Uani 1 1 d . . . . .
C36 C 0.7239(4) 0.7114(4) 0.1116(2) 0.0314(13) Uani 1 1 d . . . . .
H36 H 0.7413 0.7661 0.1246 0.038 Uiso 1 1 calc R . . . .
C25 C 0.4099(4) 0.7520(4) 0.2409(3) 0.0422(17) Uani 1 1 d . . . . .
H25 H 0.3915 0.7892 0.2667 0.051 Uiso 1 1 calc R . . . .
C40 C 0.6620(4) 0.5692(4) 0.1257(2) 0.0289(13) Uani 1 1 d . . . . .
C30 C 0.5602(5) 0.5259(4) 0.4164(3) 0.0406(16) Uani 1 1 d . . . . .
H30A H 0.5037 0.5146 0.3920 0.049 Uiso 1 1 calc R . . . .
H30B H 0.5608 0.4936 0.4505 0.049 Uiso 1 1 calc R . . . .
C32 C 0.6964(4) 0.6207(4) 0.3433(2) 0.0315(13) Uani 1 1 d . . . . .
H32A H 0.7587 0.6043 0.3430 0.038 Uiso 1 1 calc R . . . .
H32B H 0.6926 0.6490 0.3784 0.038 Uiso 1 1 calc R . . . .
O17 O 0.8835(3) 0.3926(4) 0.2959(3) 0.0677(18) Uani 1 1 d . . . . .
C14 C 0.3122(4) 0.2243(4) 0.2999(2) 0.0257(12) Uani 1 1 d . . . . .
H14 H 0.2945 0.1685 0.2897 0.031 Uiso 1 1 calc R . . . .
N3 N 0.2164(5) 0.1445(4) 0.4736(3) 0.0540(18) Uani 1 1 d . . . . .
C24 C 0.4247(4) 0.7831(4) 0.1913(3) 0.0471(19) Uani 1 1 d . . . . .
H24 H 0.4176 0.8415 0.1836 0.056 Uiso 1 1 calc R . . . .
C12 C 0.3086(4) 0.2905(4) 0.1617(2) 0.0333(14) Uani 1 1 d . . . . .
H12A H 0.3129 0.2644 0.1261 0.040 Uiso 1 1 calc R . . . .
H12B H 0.2465 0.3079 0.1618 0.040 Uiso 1 1 calc R . . . .
C13 C 0.3384(4) 0.2278(4) 0.2084(2) 0.0297(13) Uani 1 1 d . . . . .
H13A H 0.2977 0.1790 0.2053 0.036 Uiso 1 1 calc R . . . .
H13B H 0.3986 0.2069 0.2061 0.036 Uiso 1 1 calc R . . . .
C1 C 0.5520(4) 0.2982(4) 0.2947(3) 0.0301(13) Uani 1 1 d . . . . .
C16 C 0.2696(4) 0.1885(4) 0.3883(2) 0.0316(13) Uani 1 1 d . . . . .
H16 H 0.2504 0.1357 0.3729 0.038 Uiso 1 1 calc R . . . .
O20 O 0.1228(3) 0.5148(4) 0.2151(3) 0.0700(19) Uani 1 1 d . . . . .
C11 C 0.3721(4) 0.4128(4) 0.1214(2) 0.0346(14) Uani 1 1 d . . . . .
H11A H 0.3786 0.4734 0.1304 0.042 Uiso 1 1 calc R . . . .
H11B H 0.3159 0.4052 0.0959 0.042 Uiso 1 1 calc R . . . .
C22 C 0.4629(4) 0.6408(4) 0.1631(3) 0.0347(14) Uani 1 1 d . . . . .
H22 H 0.4788 0.6041 0.1361 0.042 Uiso 1 1 calc R . . . .
C6 C 0.5779(4) 0.2401(4) 0.2560(3) 0.0343(14) Uani 1 1 d . . . . .
C20 C 0.3381(4) 0.3292(4) 0.3804(2) 0.0290(13) Uani 1 1 d . . . . .
C2 C 0.5410(4) 0.2665(4) 0.3474(3) 0.0376(15) Uani 1 1 d . . . . .
H2 H 0.5273 0.3039 0.3747 0.045 Uiso 1 1 calc R . . . .
C39 C 0.6703(5) 0.5494(4) 0.0709(3) 0.0382(15) Uani 1 1 d . . . . .
H39 H 0.6510 0.4959 0.0567 0.046 Uiso 1 1 calc R . . . .
C19 C 0.3302(5) 0.3434(5) 0.4370(3) 0.0404(16) Uani 1 1 d . . . . .
H19 H 0.3527 0.3942 0.4540 0.049 Uiso 1 1 calc R . . . .
N6 N 0.7707(5) 0.7485(5) 0.0231(2) 0.059(2) Uani 1 1 d . . . . .
C28 C 0.4057(5) 0.6498(5) 0.4076(3) 0.0494(19) Uani 1 1 d . . . . .
H28A H 0.3827 0.5914 0.4047 0.059 Uiso 1 1 calc R . . . .
H28B H 0.3613 0.6857 0.4214 0.059 Uiso 1 1 calc R . . . .
C4 C 0.5722(5) 0.1226(5) 0.3195(4) 0.056(2) Uani 1 1 d . . . . .
H4A H 0.5771 0.0641 0.3272 0.067 Uiso 1 1 calc R . . . .
C8 C 0.5990(5) 0.2535(5) 0.1024(3) 0.0467(18) Uani 1 1 d . . . . .
H8A H 0.6413 0.2151 0.0887 0.056 Uiso 1 1 calc R . . . .
H8B H 0.6261 0.3102 0.1061 0.056 Uiso 1 1 calc R . . . .
C17 C 0.2606(5) 0.2074(4) 0.4425(3) 0.0372(15) Uani 1 1 d . . . . .
C21 C 0.4513(4) 0.6083(4) 0.2157(3) 0.0293(13) Uani 1 1 d . . . . .
O13 O 0.7856(5) 0.8222(4) 0.0394(2) 0.076(2) Uani 1 1 d . . . . .
C5 C 0.5863(4) 0.1537(4) 0.2687(4) 0.0482(19) Uani 1 1 d . . . . .
H5 H 0.6018 0.1157 0.2423 0.058 Uiso 1 1 calc R . . . .
O7 O 0.2019(5) 0.1652(4) 0.5203(2) 0.088(2) Uani 1 1 d . . . . .
C10 C 0.4500(5) 0.3841(4) 0.0933(3) 0.0392(15) Uani 1 1 d . . . . .
H10A H 0.4513 0.4174 0.0598 0.047 Uiso 1 1 calc R . . . .
H10B H 0.5067 0.3927 0.1181 0.047 Uiso 1 1 calc R . . . .
C9 C 0.5128(5) 0.2573(6) 0.0603(3) 0.053(2) Uani 1 1 d . . . . .
H9A H 0.5248 0.2888 0.0279 0.064 Uiso 1 1 calc R . . . .
H9B H 0.4959 0.1993 0.0484 0.064 Uiso 1 1 calc R . . . .
C3 C 0.5510(5) 0.1783(5) 0.3584(3) 0.049(2) Uani 1 1 d . . . . .
H3 H 0.5430 0.1574 0.3930 0.059 Uiso 1 1 calc R . . . .
O14 O 0.7887(5) 0.7211(5) -0.0211(2) 0.088(3) Uani 1 1 d . . . . .
C38 C 0.7058(5) 0.6064(5) 0.0372(3) 0.0451(18) Uani 1 1 d . . . . .
H38 H 0.7127 0.5910 0.0012 0.054 Uiso 1 1 calc R . . . .
C37 C 0.7315(5) 0.6882(5) 0.0580(3) 0.0385(16) Uani 1 1 d . . . . .
C18 C 0.2905(5) 0.2849(5) 0.4671(3) 0.0476(18) Uani 1 1 d . . . . .
H18 H 0.2836 0.2967 0.5037 0.057 Uiso 1 1 calc R . . . .
C23 C 0.4505(4) 0.7283(4) 0.1520(3) 0.0461(18) Uani 1 1 d . . . . .
H23 H 0.4596 0.7500 0.1177 0.055 Uiso 1 1 calc R . . . .
C29 C 0.4933(5) 0.6520(5) 0.4486(3) 0.050(2) Uani 1 1 d . . . . .
H29A H 0.5073 0.7113 0.4588 0.060 Uiso 1 1 calc R . . . .
H29B H 0.4843 0.6217 0.4821 0.060 Uiso 1 1 calc R . . . .


_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 Tb2 3.8477(5) . ?
Tb1 O11 2.475(4) . ?
Tb1 O8 2.345(4) . ?
Tb1 N7 2.902(6) . ?
Tb1 O12 2.208(4) . ?
Tb1 O2 2.313(4) . ?
Tb1 O1 2.335(4) . ?
Tb1 O16 2.452(5) . ?
Tb1 N5 2.531(5) . ?
Tb1 O15 2.511(4) . ?
Tb2 O4 2.460(4) . ?
Tb2 O8 2.332(4) . ?
Tb2 O9 2.303(4) . ?
Tb2 O5 2.236(4) . ?
Tb2 N2 2.502(5) . ?
Tb2 O19 2.498(4) . ?
Tb2 N8 2.899(6) . ?
Tb2 O1 2.350(4) . ?
Tb2 O18 2.454(4) . ?
O11 C31 1.445(7) . ?
O11 C32 1.453(7) . ?
O4 C12 1.456(7) . ?
O4 C11 1.446(7) . ?
O8 C21 1.366(7) . ?
N7 O16 1.266(7) . ?
N7 O15 1.264(7) . ?
N7 O17 1.228(7) . ?
O12 C40 1.299(7) . ?
O9 C27 1.252(7) . ?
O10 C30 1.419(8) . ?
O10 C29 1.427(8) . ?
O5 C20 1.289(7) . ?
N2 C14 1.283(7) . ?
N2 C13 1.477(7) . ?
O2 C7 1.260(7) . ?
C33 N5 1.471(7) . ?
C33 C32 1.497(8) . ?
O19 N8 1.269(7) . ?
N8 O18 1.267(7) . ?
N8 O20 1.210(7) . ?
O3 C10 1.407(8) . ?
O3 C9 1.422(8) . ?
N1 C7 1.311(8) . ?
N1 C8 1.456(9) . ?
O1 C1 1.351(7) . ?
C34 N5 1.257(7) . ?
C34 C35 1.458(7) . ?
C15 C14 1.443(7) . ?
C15 C16 1.397(8) . ?
C15 C20 1.419(8) . ?
C26 C27 1.485(9) . ?
C26 C25 1.419(8) . ?
C26 C21 1.395(8) . ?
C31 C30 1.518(8) . ?
N4 C27 1.315(8) . ?
N4 C28 1.456(9) . ?
C35 C36 1.396(8) . ?
C35 C40 1.435(8) . ?
C7 C6 1.511(9) . ?
O6 N3 1.227(8) . ?
C36 C37 1.376(8) . ?
C25 C24 1.352(10) . ?
C40 C39 1.395(8) . ?
N3 C17 1.459(8) . ?
N3 O7 1.234(8) . ?
C24 C23 1.382(11) . ?
C12 C13 1.509(8) . ?
C1 C6 1.403(9) . ?
C1 C2 1.409(8) . ?
C16 C17 1.380(8) . ?
C11 C10 1.512(9) . ?
C22 C21 1.412(8) . ?
C22 C23 1.395(9) . ?
C6 C5 1.381(9) . ?
C20 C19 1.419(8) . ?
C2 C3 1.403(9) . ?
C39 C38 1.372(9) . ?
C19 C18 1.366(9) . ?
N6 O13 1.222(9) . ?
N6 O14 1.227(9) . ?
N6 C37 1.453(8) . ?
C28 C29 1.518(10) . ?
C4 C5 1.376(11) . ?
C4 C3 1.356(11) . ?
C8 C9 1.517(9) . ?
C17 C18 1.388(10) . ?
C38 C37 1.402(10) . ?

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
O11 Tb1 Tb2 84.74(10) . . ?
O11 Tb1 N7 82.36(16) . . ?
O11 Tb1 N5 67.46(13) . . ?
O11 Tb1 O15 72.30(15) . . ?
O8 Tb1 Tb2 34.53(9) . . ?
O8 Tb1 O11 87.43(14) . . ?
O8 Tb1 N7 169.00(16) . . ?
O8 Tb1 O16 159.61(14) . . ?
O8 Tb1 N5 84.34(15) . . ?
O8 Tb1 O15 145.41(14) . . ?
N7 Tb1 Tb2 139.38(11) . . ?
O12 Tb1 Tb2 111.24(12) . . ?
O12 Tb1 O11 139.91(14) . . ?
O12 Tb1 O8 87.21(15) . . ?
O12 Tb1 N7 103.24(17) . . ?
O12 Tb1 O2 75.76(15) . . ?
O12 Tb1 O1 131.34(14) . . ?
O12 Tb1 O16 81.38(17) . . ?
O12 Tb1 N5 72.48(14) . . ?
O12 Tb1 O15 126.29(16) . . ?
O2 Tb1 Tb2 90.36(11) . . ?
O2 Tb1 O11 142.84(14) . . ?
O2 Tb1 O8 108.68(15) . . ?
O2 Tb1 N7 77.68(16) . . ?
O2 Tb1 O1 72.70(14) . . ?
O2 Tb1 O16 84.89(16) . . ?
O2 Tb1 N5 144.96(14) . . ?
O2 Tb1 O15 76.24(16) . . ?
O1 Tb1 Tb2 34.91(9) . . ?
O1 Tb1 O11 82.83(13) . . ?
O1 Tb1 O8 69.43(13) . . ?
O1 Tb1 N7 105.05(14) . . ?
O1 Tb1 O16 130.40(14) . . ?
O1 Tb1 N5 141.22(14) . . ?
O1 Tb1 O15 80.23(14) . . ?
O16 Tb1 Tb2 165.02(11) . . ?
O16 Tb1 O11 90.48(17) . . ?
O16 Tb1 N7 25.64(15) . . ?
O16 Tb1 N5 76.14(16) . . ?
O16 Tb1 O15 51.25(15) . . ?
N5 Tb1 Tb2 114.65(12) . . ?
N5 Tb1 N7 95.44(16) . . ?
O15 Tb1 Tb2 113.81(11) . . ?
O15 Tb1 N7 25.74(15) . . ?
O15 Tb1 N5 111.65(16) . . ?
O4 Tb2 Tb1 83.43(10) . . ?
O4 Tb2 N2 66.89(14) . . ?
O4 Tb2 O19 72.41(15) . . ?
O4 Tb2 N8 83.73(16) . . ?
O8 Tb2 Tb1 34.75(9) . . ?
O8 Tb2 O4 82.04(14) . . ?
O8 Tb2 N2 141.56(14) . . ?
O8 Tb2 O19 80.50(14) . . ?
O8 Tb2 N8 105.13(15) . . ?
O8 Tb2 O1 69.39(13) . . ?
O8 Tb2 O18 130.22(14) . . ?
O9 Tb2 Tb1 90.47(11) . . ?
O9 Tb2 O4 142.77(15) . . ?
O9 Tb2 O8 72.67(14) . . ?
O9 Tb2 N2 145.21(15) . . ?
O9 Tb2 O19 76.75(17) . . ?
O9 Tb2 N8 77.26(17) . . ?
O9 Tb2 O1 107.13(15) . . ?
O9 Tb2 O18 83.14(17) . . ?
O5 Tb2 Tb1 112.60(11) . . ?
O5 Tb2 O4 139.90(15) . . ?
O5 Tb2 O8 132.26(15) . . ?
O5 Tb2 O9 75.99(16) . . ?
O5 Tb2 N2 73.11(15) . . ?
O5 Tb2 O19 125.59(16) . . ?
O5 Tb2 N8 101.91(17) . . ?
O5 Tb2 O1 87.00(15) . . ?
O5 Tb2 O18 79.19(17) . . ?
N2 Tb2 Tb1 115.93(10) . . ?
N2 Tb2 N8 93.79(15) . . ?
O19 Tb2 Tb1 113.76(11) . . ?
O19 Tb2 N2 109.15(15) . . ?
O19 Tb2 N8 25.84(15) . . ?
N8 Tb2 Tb1 139.31(12) . . ?
O1 Tb2 Tb1 34.65(9) . . ?
O1 Tb2 O4 88.21(14) . . ?
O1 Tb2 N2 86.93(13) . . ?
O1 Tb2 O19 146.24(14) . . ?
O1 Tb2 N8 170.89(16) . . ?
O1 Tb2 O18 160.36(14) . . ?
O18 Tb2 Tb1 164.89(11) . . ?
O18 Tb2 O4 93.37(17) . . ?
O18 Tb2 N2 75.78(15) . . ?
O18 Tb2 O19 51.45(15) . . ?
O18 Tb2 N8 25.70(16) . . ?
C31 O11 Tb1 124.9(3) . . ?
C31 O11 C32 112.5(4) . . ?
C32 O11 Tb1 114.1(3) . . ?
C12 O4 Tb2 114.8(3) . . ?
C11 O4 Tb2 124.7(4) . . ?
C11 O4 C12 112.1(4) . . ?
Tb2 O8 Tb1 110.72(15) . . ?
C21 O8 Tb1 121.6(3) . . ?
C21 O8 Tb2 124.8(3) . . ?
O16 N7 Tb1 56.9(3) . . ?
O15 N7 Tb1 59.6(3) . . ?
O15 N7 O16 116.1(5) . . ?
O17 N7 Tb1 170.9(5) . . ?
O17 N7 O16 121.6(6) . . ?
O17 N7 O15 122.3(6) . . ?
C40 O12 Tb1 142.5(4) . . ?
C27 O9 Tb2 136.8(4) . . ?
C30 O10 C29 114.5(5) . . ?
C20 O5 Tb2 141.2(4) . . ?
C14 N2 Tb2 129.7(4) . . ?
C14 N2 C13 114.5(5) . . ?
C13 N2 Tb2 115.8(3) . . ?
C7 O2 Tb1 136.9(4) . . ?
N5 C33 C32 112.0(5) . . ?
N8 O19 Tb2 95.1(4) . . ?
O19 N8 Tb2 59.1(3) . . ?
O18 N8 Tb2 57.1(3) . . ?
O18 N8 O19 115.9(5) . . ?
O20 N8 Tb2 172.2(6) . . ?
O20 N8 O19 122.8(6) . . ?
O20 N8 O18 121.2(6) . . ?
C10 O3 C9 114.5(6) . . ?
C7 N1 C8 122.1(6) . . ?
Tb1 O1 Tb2 110.44(14) . . ?
C1 O1 Tb1 125.6(3) . . ?
C1 O1 Tb2 120.2(3) . . ?
N5 C34 C35 127.4(5) . . ?
N7 O16 Tb1 97.5(4) . . ?
C16 C15 C14 115.7(5) . . ?
C16 C15 C20 120.0(5) . . ?
C20 C15 C14 124.3(5) . . ?
C33 N5 Tb1 113.9(3) . . ?
C34 N5 Tb1 129.2(4) . . ?
C34 N5 C33 116.2(5) . . ?
C25 C26 C27 120.6(6) . . ?
C21 C26 C27 120.4(5) . . ?
C21 C26 C25 119.0(6) . . ?
O11 C31 C30 111.0(5) . . ?
N8 O18 Tb2 97.2(4) . . ?
C27 N4 C28 122.3(6) . . ?
C36 C35 C34 117.6(5) . . ?
C36 C35 C40 119.3(5) . . ?
C40 C35 C34 123.0(5) . . ?
O9 C27 C26 120.0(6) . . ?
O9 C27 N4 120.6(6) . . ?
N4 C27 C26 119.4(6) . . ?
O2 C7 N1 121.4(6) . . ?
O2 C7 C6 118.9(5) . . ?
N1 C7 C6 119.6(6) . . ?
N7 O15 Tb1 94.7(4) . . ?
C37 C36 C35 120.1(6) . . ?
C24 C25 C26 121.3(7) . . ?
O12 C40 C35 121.8(5) . . ?
O12 C40 C39 119.9(6) . . ?
C39 C40 C35 118.2(5) . . ?
O10 C30 C31 108.0(5) . . ?
O11 C32 C33 107.2(5) . . ?
N2 C14 C15 126.5(5) . . ?
O6 N3 C17 119.7(6) . . ?
O6 N3 O7 122.6(6) . . ?
O7 N3 C17 117.7(7) . . ?
C25 C24 C23 120.1(6) . . ?
O4 C12 C13 106.5(5) . . ?
N2 C13 C12 109.2(5) . . ?
O1 C1 C6 122.8(6) . . ?
O1 C1 C2 118.9(6) . . ?
C6 C1 C2 118.1(6) . . ?
C17 C16 C15 119.8(6) . . ?
O4 C11 C10 111.3(5) . . ?
C23 C22 C21 119.5(7) . . ?
C1 C6 C7 119.2(6) . . ?
C5 C6 C7 120.7(7) . . ?
C5 C6 C1 120.1(7) . . ?
O5 C20 C15 122.4(5) . . ?
O5 C20 C19 120.0(6) . . ?
C19 C20 C15 117.5(6) . . ?
C3 C2 C1 119.4(7) . . ?
C38 C39 C40 122.1(6) . . ?
C18 C19 C20 122.0(6) . . ?
O13 N6 O14 123.8(6) . . ?
O13 N6 C37 119.1(6) . . ?
O14 N6 C37 117.1(7) . . ?
N4 C28 C29 111.8(6) . . ?
C3 C4 C5 119.2(7) . . ?
N1 C8 C9 112.6(6) . . ?
C16 C17 N3 118.4(6) . . ?
C16 C17 C18 121.5(6) . . ?
C18 C17 N3 120.1(6) . . ?
O8 C21 C26 121.7(6) . . ?
O8 C21 C22 119.0(6) . . ?
C26 C21 C22 119.2(6) . . ?
C4 C5 C6 121.5(8) . . ?
O3 C10 C11 108.2(5) . . ?
O3 C9 C8 114.9(6) . . ?
C4 C3 C2 121.5(7) . . ?
C39 C38 C37 118.8(6) . . ?
C36 C37 N6 119.3(6) . . ?
C36 C37 C38 121.4(6) . . ?
C38 C37 N6 119.2(6) . . ?
C19 C18 C17 119.1(6) . . ?
C24 C23 C22 120.8(7) . . ?
O10 C29 C28 114.5(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.917
_oxdiff_exptl_absorpt_empirical_full_min 0.692
