# Supplementary Information (SI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 2408721'
loop_
_audit_author_name
_audit_author_address
'Yue-Qiao Hu'
;Yanan University
China
;
_audit_update_record             
;
2025-03-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H35 N17 Nd4 O23'
_chemical_formula_weight         1494.58

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_H-M_alt        'P m m n'
_space_group_name_Hall           '-P 2ab 2a'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'

_cell_length_a                   12.9900(12)
_cell_length_b                   19.6060(18)
_cell_length_c                   8.3437(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2125.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4280
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      25.04

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.308
_exptl_crystal_F_000             1272
_exptl_transmission_factor_min   0.355
_exptl_transmission_factor_max   0.415
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    4.891
_shelx_estimated_absorpt_T_min   0.413
_shelx_estimated_absorpt_T_max   0.473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.413
_exptl_absorpt_correction_T_max  0.494
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18081
_diffrn_reflns_av_unetI/netI     0.0637
_diffrn_reflns_av_R_equivalents  0.1030
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.441
_diffrn_reflns_theta_max         25.046
_diffrn_reflns_theta_full        25.046
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2019
_reflns_number_gt                1529
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0378P)²+9.5917P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2019
_refine_ls_number_parameters     147
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0780
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5054(6) 0.5713(4) 0.1984(9) 0.0165(17) Uani 1 1 d . . . . .
C2 C 0.4972(5) 0.5372(4) 0.3563(8) 0.0137(16) Uani 1 1 d . . . . .
C3 C 0.4672(6) 0.5292(4) 0.6367(8) 0.0150(17) Uani 1 1 d . . . . .
H3 H 0.445520 0.549692 0.731325 0.018 Uiso 1 1 calc R U . . .
C4 C 0.4621(5) 0.5667(3) 0.4972(9) 0.0144(16) Uani 1 1 d . . . . .
C5 C 0.4189(6) 0.6382(4) 0.5158(9) 0.0157(17) Uani 1 1 d . . . . .
N1 N 0.4373(5) 0.6119(3) 0.1289(7) 0.0206(15) Uani 1 1 d . . . . .
N2 N 0.4799(5) 0.6329(3) -0.0099(7) 0.0223(15) Uani 1 1 d . . . . .
N3 N 0.5705(5) 0.6039(4) -0.0235(8) 0.0344(19) Uani 1 1 d . . . . .
N4 N 0.5885(5) 0.5646(4) 0.1055(8) 0.0304(18) Uani 1 1 d . . . . .
Nd1 Nd 0.39853(4) 0.750000 0.84225(6) 0.01150(18) Uani 1 2 d S T P . .
Nd2 Nd 0.250000 0.64630(3) 0.18067(7) 0.01391(18) Uani 1 2 d S T P . .
O1 O 0.3589(4) 0.6611(3) 0.4134(6) 0.0249(14) Uani 1 1 d . . . . .
O2 O 0.4459(4) 0.6692(3) 0.6396(6) 0.0265(14) Uani 1 1 d . . . . .
O3 O 0.5921(6) 0.750000 0.8422(10) 0.034(2) Uani 1 2 d S T P . .
H3A H 0.626301 0.724650 0.751681 0.051 Uiso 0.5 1 d R U P . .
H3B H 0.625970 0.724903 0.933244 0.051 Uiso 0.5 1 d R U P . .
O4 O 0.3549(5) 0.750000 1.1308(8) 0.0116(15) Uani 1 2 d S T P . .
H4A H 0.408970 0.750000 1.188232 0.014 Uiso 1 2 d R U P . .
O5 O 0.250000 0.750000 0.6284(11) 0.016(2) Uani 1 4 d S T P . .
O6 O 0.250000 0.5311(4) 0.3176(10) 0.034(2) Uani 1 2 d S T P . .
H6B H 0.196570 0.509125 0.289497 0.051 Uiso 0.5 1 d R U P . .
O7 O 0.250000 0.5368(4) -0.0328(10) 0.030(2) Uani 1 2 d S T P . .
H7A H 0.250000 0.499588 0.019315 0.046 Uiso 1 2 d R U P . .
O8 O 0.250000 0.6753(3) -0.1020(8) 0.0116(15) Uani 1 2 d S T P . .
H8A H 0.250000 0.640006 -0.161288 0.014 Uiso 1 2 d R U P . .


_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
C1 N1 1.324(9) . ?
C1 N4 1.335(10) . ?
C1 C2 1.482(10) . ?
C2 C3 1.382(10) 5_666 ?
C2 C4 1.387(10) . ?
C3 C4 1.378(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.518(10) . ?
C5 O1 1.241(8) . ?
C5 O2 1.250(8) . ?
N1 N2 1.347(8) . ?
N1 Nd2 2.562(6) . ?
N2 N3 1.311(9) . ?
N2 Nd1 2.813(6) 1_554 ?
N3 N4 1.345(9) . ?
Nd1 O2 2.397(5) . ?
Nd1 O2 2.397(5) 7_575 ?
Nd1 O8 2.467(4) 1_556 ?
Nd1 O8 2.467(4) 2_566 ?
Nd1 O4 2.474(6) . ?
Nd1 O3 2.514(8) . ?
Nd1 O5 2.628(6) . ?
Nd1 Nd1 3.8588(11) 2_565 ?
Nd1 Nd2 3.9786(7) 2_566 ?
Nd1 Nd2 3.9786(7) 1_556 ?
Nd2 O1 2.420(5) 8_655 ?
Nd2 O1 2.420(5) . ?
Nd2 O8 2.426(6) . ?
Nd2 O4 2.483(4) 1_554 ?
Nd2 O4 2.483(4) 2_564 ?
Nd2 O6 2.531(8) . ?
Nd2 O7 2.789(8) . ?
Nd2 Nd2 4.0663(12) 2_565 ?
O3 H3A 1.0077 . ?
O3 H3B 1.0062 . ?
O4 H4A 0.8501 . ?
O6 H6B 0.8500 . ?
O6 H6B 0.8500 8_655 ?
O7 H7A 0.8500 . ?
O8 H8A 0.8500 . ?

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
N1 C1 N4 110.2(7) . . ?
N1 C1 C2 127.8(7) . . ?
N4 C1 C2 122.0(6) . . ?
C3 C2 C4 117.8(7) 5_666 . ?
C3 C2 C1 116.0(6) 5_666 . ?
C4 C2 C1 126.1(6) . . ?
C4 C3 C2 123.6(7) . 5_666 ?
C4 C3 H3 118.2 . . ?
C2 C3 H3 118.2 5_666 . ?
C3 C4 C2 118.5(6) . . ?
C3 C4 C5 115.1(6) . . ?
C2 C4 C5 126.4(6) . . ?
O1 C5 O2 124.7(7) . . ?
O1 C5 C4 119.8(6) . . ?
O2 C5 C4 115.5(6) . . ?
C1 N1 N2 106.6(6) . . ?
C1 N1 Nd2 136.0(5) . . ?
N2 N1 Nd2 117.0(4) . . ?
N3 N2 N1 108.1(6) . . ?
N3 N2 Nd1 130.7(5) . 1_554 ?
N1 N2 Nd1 118.1(4) . 1_554 ?
N2 N3 N4 109.5(6) . . ?
C1 N4 N3 105.5(6) . . ?
O2 Nd1 O2 82.8(3) . 7_575 ?
O2 Nd1 O8 86.6(2) . 1_556 ?
O2 Nd1 O8 136.58(19) 7_575 1_556 ?
O2 Nd1 O8 136.58(19) . 2_566 ?
O2 Nd1 O8 86.6(2) 7_575 2_566 ?
O8 Nd1 O8 72.9(2) 1_556 2_566 ?
O2 Nd1 O4 138.18(13) . . ?
O2 Nd1 O4 138.17(13) 7_575 . ?
O8 Nd1 O4 68.73(19) 1_556 . ?
O8 Nd1 O4 68.73(19) 2_566 . ?
O2 Nd1 O3 75.1(2) . . ?
O2 Nd1 O3 75.1(2) 7_575 . ?
O8 Nd1 O3 141.45(13) 1_556 . ?
O8 Nd1 O3 141.45(13) 2_566 . ?
O4 Nd1 O3 103.2(2) . . ?
O2 Nd1 O5 73.12(17) . . ?
O2 Nd1 O5 73.12(17) 7_575 . ?
O8 Nd1 O5 63.51(18) 1_556 . ?
O8 Nd1 O5 63.51(18) 2_566 . ?
O4 Nd1 O5 119.5(2) . . ?
O3 Nd1 O5 137.2(2) . . ?
O2 Nd1 N2 138.81(19) . 7_576 ?
O2 Nd1 N2 70.93(17) 7_575 7_576 ?
O8 Nd1 N2 134.11(19) 1_556 7_576 ?
O8 Nd1 N2 74.11(18) 2_566 7_576 ?
O4 Nd1 N2 70.07(15) . 7_576 ?
O3 Nd1 N2 67.94(16) . 7_576 ?
O5 Nd1 N2 125.00(13) . 7_576 ?
O2 Nd1 N2 70.93(17) . 1_556 ?
O2 Nd1 N2 138.81(19) 7_575 1_556 ?
O8 Nd1 N2 74.11(18) 1_556 1_556 ?
O8 Nd1 N2 134.11(19) 2_566 1_556 ?
O4 Nd1 N2 70.07(15) . 1_556 ?
O3 Nd1 N2 67.94(16) . 1_556 ?
O5 Nd1 N2 125.00(13) . 1_556 ?
N2 Nd1 N2 109.5(3) 7_576 1_556 ?
O2 Nd1 Nd1 104.87(14) . 2_565 ?
O2 Nd1 Nd1 104.87(14) 7_575 2_565 ?
O8 Nd1 Nd1 38.55(12) 1_556 2_565 ?
O8 Nd1 Nd1 38.55(12) 2_566 2_565 ?
O4 Nd1 Nd1 76.76(15) . 2_565 ?
O3 Nd1 Nd1 180.00(19) . 2_565 ?
O5 Nd1 Nd1 42.77(15) . 2_565 ?
N2 Nd1 Nd1 112.07(13) 7_576 2_565 ?
N2 Nd1 Nd1 112.07(13) 1_556 2_565 ?
O2 Nd1 Nd2 164.30(14) . 2_566 ?
O2 Nd1 Nd2 106.69(14) 7_575 2_566 ?
O8 Nd1 Nd2 77.90(14) 1_556 2_566 ?
O8 Nd1 Nd2 35.25(14) 2_566 2_566 ?
O4 Nd1 Nd2 36.68(8) . 2_566 ?
O3 Nd1 Nd2 119.01(16) . 2_566 ?
O5 Nd1 Nd2 97.23(13) . 2_566 ?
N2 Nd1 Nd2 56.89(13) 7_576 2_566 ?
N2 Nd1 Nd2 106.74(13) 1_556 2_566 ?
Nd1 Nd1 Nd2 60.991(9) 2_565 2_566 ?
O2 Nd1 Nd2 106.69(14) . 1_556 ?
O2 Nd1 Nd2 164.30(14) 7_575 1_556 ?
O8 Nd1 Nd2 35.25(14) 1_556 1_556 ?
O8 Nd1 Nd2 77.90(14) 2_566 1_556 ?
O4 Nd1 Nd2 36.68(8) . 1_556 ?
O3 Nd1 Nd2 119.01(16) . 1_556 ?
O5 Nd1 Nd2 97.23(13) . 1_556 ?
N2 Nd1 Nd2 106.74(13) 7_576 1_556 ?
N2 Nd1 Nd2 56.89(13) 1_556 1_556 ?
Nd1 Nd1 Nd2 60.991(9) 2_565 1_556 ?
Nd2 Nd1 Nd2 61.463(18) 2_566 1_556 ?
O1 Nd2 O1 71.5(3) 8_655 . ?
O1 Nd2 O8 138.77(16) 8_655 . ?
O1 Nd2 O8 138.77(16) . . ?
O1 Nd2 O4 110.90(17) 8_655 1_554 ?
O1 Nd2 O4 73.5(2) . 1_554 ?
O8 Nd2 O4 69.24(19) . 1_554 ?
O1 Nd2 O4 73.5(2) 8_655 2_564 ?
O1 Nd2 O4 110.90(17) . 2_564 ?
O8 Nd2 O4 69.24(19) . 2_564 ?
O4 Nd2 O4 66.6(3) 1_554 2_564 ?
O1 Nd2 O6 75.2(2) 8_655 . ?
O1 Nd2 O6 75.2(2) . . ?
O8 Nd2 O6 130.4(2) . . ?
O4 Nd2 O6 143.74(15) 1_554 . ?
O4 Nd2 O6 143.74(15) 2_564 . ?
O1 Nd2 N1 67.17(18) 8_655 8_655 ?
O1 Nd2 N1 136.23(19) . 8_655 ?
O8 Nd2 N1 84.12(14) . 8_655 ?
O4 Nd2 N1 135.13(19) 1_554 8_655 ?
O4 Nd2 N1 70.50(19) 2_564 8_655 ?
O6 Nd2 N1 80.86(15) . 8_655 ?
O1 Nd2 N1 136.23(19) 8_655 . ?
O1 Nd2 N1 67.17(18) . . ?
O8 Nd2 N1 84.12(14) . . ?
O4 Nd2 N1 70.50(19) 1_554 . ?
O4 Nd2 N1 135.13(19) 2_564 . ?
O6 Nd2 N1 80.86(15) . . ?
N1 Nd2 N1 143.5(3) 8_655 . ?
O1 Nd2 O7 127.23(16) 8_655 . ?
O1 Nd2 O7 127.22(16) . . ?
O8 Nd2 O7 63.8(2) . . ?
O4 Nd2 O7 121.55(18) 1_554 . ?
O4 Nd2 O7 121.55(18) 2_564 . ?
O6 Nd2 O7 66.5(2) . . ?
N1 Nd2 O7 71.91(14) 8_655 . ?
N1 Nd2 O7 71.91(14) . . ?
O1 Nd2 Nd1 102.99(14) 8_655 2_564 ?
O1 Nd2 Nd1 142.33(12) . 2_564 ?
O8 Nd2 Nd1 35.94(9) . 2_564 ?
O4 Nd2 Nd1 74.27(14) 1_554 2_564 ?
O4 Nd2 Nd1 36.53(14) 2_564 2_564 ?
O6 Nd2 Nd1 140.93(12) . 2_564 ?
N1 Nd2 Nd1 63.53(13) 8_655 2_564 ?
N1 Nd2 Nd1 118.39(13) . 2_564 ?
O7 Nd2 Nd1 86.56(14) . 2_564 ?
O1 Nd2 Nd1 142.33(12) 8_655 1_554 ?
O1 Nd2 Nd1 102.99(14) . 1_554 ?
O8 Nd2 Nd1 35.94(9) . 1_554 ?
O4 Nd2 Nd1 36.53(14) 1_554 1_554 ?
O4 Nd2 Nd1 74.27(14) 2_564 1_554 ?
O6 Nd2 Nd1 140.93(12) . 1_554 ?
N1 Nd2 Nd1 118.39(13) 8_655 1_554 ?
N1 Nd2 Nd1 63.53(13) . 1_554 ?
O7 Nd2 Nd1 86.56(14) . 1_554 ?
Nd1 Nd2 Nd1 58.017(18) 2_564 1_554 ?
O1 Nd2 Nd2 83.10(12) 8_655 2_565 ?
O1 Nd2 Nd2 83.10(12) . 2_565 ?
O8 Nd2 Nd2 76.46(15) . 2_565 ?
O4 Nd2 Nd2 35.02(12) 1_554 2_565 ?
O4 Nd2 Nd2 35.02(12) 2_564 2_565 ?
O6 Nd2 Nd2 153.17(19) . 2_565 ?
N1 Nd2 Nd2 105.27(14) 8_655 2_565 ?
N1 Nd2 Nd2 105.27(14) . 2_565 ?
O7 Nd2 Nd2 140.31(16) . 2_565 ?
Nd1 Nd2 Nd2 59.268(9) 2_564 2_565 ?
Nd1 Nd2 Nd2 59.268(9) 1_554 2_565 ?
C5 O1 Nd2 151.1(5) . . ?
C5 O2 Nd1 146.4(5) . . ?
Nd1 O3 H3A 116.2 . . ?
Nd1 O3 H3B 115.9 . . ?
H3A O3 H3B 97.6 . . ?
Nd1 O4 Nd2 106.78(17) . 1_556 ?
Nd1 O4 Nd2 106.78(17) . 2_566 ?
Nd2 O4 Nd2 110.0(2) 1_556 2_566 ?
Nd1 O4 H4A 111.0 . . ?
Nd2 O4 H4A 111.1 1_556 . ?
Nd2 O4 H4A 111.1 2_566 . ?
Nd1 O5 Nd1 94.5(3) 2_565 . ?
Nd2 O6 H6B 109.2 . . ?
Nd2 O6 H6B 109.18(9) . 8_655 ?
H6B O6 H6B 109.5 . 8_655 ?
Nd2 O7 H7A 109.6 . . ?
Nd2 O8 Nd1 108.81(18) . 1_554 ?
Nd2 O8 Nd1 108.81(18) . 2_564 ?
Nd1 O8 Nd1 102.9(2) 1_554 2_564 ?
Nd2 O8 H8A 112.1 . . ?
Nd1 O8 H8A 111.9 1_554 . ?
Nd1 O8 H8A 111.9 2_564 . ?

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
N1 C1 C2 C3 139.5(8) . . . 5_666 ?
N4 C1 C2 C3 -41.6(10) . . . 5_666 ?
N1 C1 C2 C4 -43.7(12) . . . . ?
N4 C1 C2 C4 135.2(8) . . . . ?
C2 C3 C4 C2 -2.0(12) 5_666 . . . ?
C2 C3 C4 C5 179.0(7) 5_666 . . . ?
C3 C2 C4 C3 1.9(12) 5_666 . . . ?
C1 C2 C4 C3 -174.9(7) . . . . ?
C3 C2 C4 C5 -179.2(7) 5_666 . . . ?
C1 C2 C4 C5 4.0(12) . . . . ?
C3 C4 C5 O1 -139.2(7) . . . . ?
C2 C4 C5 O1 41.9(11) . . . . ?
C3 C4 C5 O2 39.0(9) . . . . ?
C2 C4 C5 O2 -139.9(8) . . . . ?
N4 C1 N1 N2 -1.6(8) . . . . ?
C2 C1 N1 N2 177.5(7) . . . . ?
N4 C1 N1 Nd2 170.7(5) . . . . ?
C2 C1 N1 Nd2 -10.3(12) . . . . ?
C1 N1 N2 N3 1.3(8) . . . . ?
Nd2 N1 N2 N3 -172.7(5) . . . . ?
C1 N1 N2 Nd1 -161.1(5) . . . 1_554 ?
Nd2 N1 N2 Nd1 24.9(6) . . . 1_554 ?
N1 N2 N3 N4 -0.5(9) . . . . ?
Nd1 N2 N3 N4 158.9(5) 1_554 . . . ?
N1 C1 N4 N3 1.3(9) . . . . ?
C2 C1 N4 N3 -177.8(7) . . . . ?
N2 N3 N4 C1 -0.5(9) . . . . ?
O2 C5 O1 Nd2 -167.9(7) . . . . ?
C4 C5 O1 Nd2 10.1(15) . . . . ?
O1 C5 O2 Nd1 31.1(14) . . . . ?
C4 C5 O2 Nd1 -147.0(7) . . . . ?

_refine_diff_density_max         1.196
_refine_diff_density_min         -0.951
_refine_diff_density_rms         0.203




# start Validation Reply Form
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor  O3       --H3A      .     Please Check 
RESPONSE: No hydrogen bond acceptor could be found as the guests are squeezed.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2408722'
loop_
_audit_author_name
_audit_author_address
'Yue-Qiao Hu'
;Yanan University
China
;
_audit_update_record             
;
2025-03-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H26 N18 O23 Sm4'
_chemical_formula_weight         1548.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_H-M_alt        'P m m n'
_space_group_name_Hall           '-P 2ab 2a'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'

_cell_length_a                   12.9882(5)
_cell_length_b                   19.5458(8)
_cell_length_c                   8.3146(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2110.78(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9899
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      30.50

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.389
_exptl_crystal_F_000             1446
_exptl_transmission_factor_min   0.864
_exptl_transmission_factor_max   0.864
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    5.587
_shelx_estimated_absorpt_T_min   0.373
_shelx_estimated_absorpt_T_max   0.433
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_T_max  0.492
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            26347
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         2.909
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_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
_reflns_number_total             2006
_reflns_number_gt                1879
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0194P)²+8.7029P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2006
_refine_ls_number_parameters     196
_refine_ls_number_restraints     54
_refine_ls_R_factor_all          0.0245
_refine_ls_R_factor_gt           0.0215
_refine_ls_wR_factor_ref         0.0513
_refine_ls_wR_factor_gt          0.0498
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C2 C 0.5326(3) 0.4705(2) 0.1391(5) 0.0176(9) Uani 1 1 d . . . . .
H2 H 0.554662 0.450108 0.234174 0.021 Uiso 1 1 calc R U . . .
C3 C 0.4957(3) 0.5375(2) 0.1453(5) 0.0149(9) Uani 1 1 d . . . . .
C4 C 0.4620(3) 0.5672(2) 0.0015(5) 0.0159(9) Uani 1 1 d . . . . .
C5 C 0.4174(3) 0.6383(2) -0.0181(5) 0.0158(9) Uani 1 1 d . . . . .
N1 N 0.5869(3) 0.5666(2) 0.3953(4) 0.0292(10) Uani 1 1 d . . . . .
N2 N 0.5686(3) 0.6068(2) 0.5231(4) 0.0290(10) Uani 1 1 d . . . . .
N3 N 0.4779(3) 0.63510(19) 0.5084(4) 0.0211(8) Uani 1 1 d . . . . .
N4 N 0.4340(3) 0.61291(18) 0.3719(4) 0.0172(8) Uani 1 1 d . . . . .
O1 O 0.4422(3) 0.66931(15) -0.1442(3) 0.0235(7) Uani 1 1 d . . . . .
O2 O 0.3574(2) 0.66159(15) 0.0842(3) 0.0236(7) Uani 1 1 d . . . . .
O3 O 0.250000 0.5327(2) 0.1911(6) 0.0362(12) Uani 1 2 d S T P . .
H3 H 0.189650 0.527629 0.125479 0.054 Uiso 0.5 1 d R U P . .
O4 O 0.250000 0.5355(2) 0.5394(7) 0.0386(13) Uani 1 2 d S T P . .
H4 H 0.250000 0.498048 0.487555 0.058 Uiso 1 2 d R U P . .
O5 O 0.3536(3) 0.750000 0.3684(4) 0.0128(8) Uani 1 2 d S T P . .
H5 H 0.414897 0.750000 0.303907 0.015 Uiso 1 2 d R U P . .
O6 O 0.5887(4) 0.750000 0.6611(6) 0.0347(12) Uani 1 2 d S T P . .
H6A H 0.612334 0.723030 0.750315 0.052 Uiso 0.5 1 d R U P A -1
H6B H 0.614524 0.730880 0.562725 0.052 Uiso 0.5 1 d R U P A -1
O7 O 0.250000 0.750000 0.8688(6) 0.0139(12) Uani 1 4 d S T P . .
O8 O 0.250000 0.82448(19) 0.5979(4) 0.0124(8) Uani 1 2 d S T P . .
H8 H 0.250000 0.860061 0.656586 0.015 Uiso 1 2 d R U P . .
O10 O 0.250000 0.3968(4) 0.2716(7) 0.0662(19) Uani 1 2 d S T P . .
H10 H 0.299600 0.391981 0.333075 0.099 Uiso 0.5 1 d R U P . .
O12 O 0.250000 0.4384(9) 0.930(2) 0.106(6) Uani 0.5 2 d S T P . .
H12A H 0.187470 0.448713 0.913031 0.158 Uiso 0.25 1 d R U P . .
H12B H 0.258330 0.445053 1.029160 0.158 Uiso 0.25 1 d R U P . .
Sm1 Sm 0.250000 0.64796(2) 0.31665(3) 0.01377(10) Uani 1 2 d S T P . .
Sm2 Sm 0.39613(2) 0.750000 0.65576(3) 0.01018(9) Uani 1 2 d S T P . .
C1 C 0.5030(3) 0.5725(2) 0.3028(5) 0.0163(9) Uani 1 1 d . . . . .
O9 O 0.7676(11) 0.7652(9) 0.4201(13) 0.055(6) Uani 0.25 1 d G U P B -1
C9 C 0.7829(6) 0.7514(9) 0.2794(13) 0.054(4) Uani 0.25 1 d G U P B -1
H9 H 0.851111 0.747770 0.246600 0.064 Uiso 0.5 1 calc R U P B -1
N6 N 0.7091(7) 0.7410(9) 0.1655(11) 0.047(3) Uani 0.25 1 d G U P B -1
C10 C 0.6006(6) 0.746(2) 0.2067(16) 0.040(4) Uani 0.25 1 d G U P B -1
H10A H 0.582750 0.792807 0.224822 0.060 Uiso 0.5 1 calc R U P B -1
H10B H 0.587542 0.719797 0.302512 0.060 Uiso 0.5 1 calc R U P B -1
H10C H 0.559946 0.727898 0.119952 0.060 Uiso 0.5 1 calc R U P B -1
C11 C 0.7353(13) 0.7248(13) 0.0002(12) 0.109(9) Uani 0.25 1 d G U P B -1
H11A H 0.673346 0.718769 -0.061060 0.164 Uiso 0.5 1 calc R U P B -1
H11B H 0.775039 0.683427 -0.002649 0.164 Uiso 0.5 1 calc R U P B -1
H11C H 0.774885 0.761587 -0.044957 0.164 Uiso 0.5 1 calc R U P B -1


_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
C2 C4 1.383(6) 5_665 ?
C2 C3 1.396(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.399(5) . ?
C3 C1 1.480(5) . ?
C4 C5 1.515(6) . ?
C5 O2 1.240(5) . ?
C5 O1 1.253(5) . ?
N1 C1 1.338(5) . ?
N1 N2 1.343(5) . ?
N2 N3 1.306(5) . ?
N3 N4 1.342(5) . ?
N3 Sm2 2.770(3) . ?
N4 C1 1.326(5) . ?
N4 Sm1 2.528(4) . ?
O1 Sm2 2.369(3) 1_554 ?
O2 Sm1 2.398(3) . ?
O3 Sm1 2.483(5) . ?
O3 H3 0.9601 . ?
O4 Sm1 2.873(5) . ?
O4 H4 0.8502 . ?
O5 Sm1 2.444(2) 2_565 ?
O5 Sm1 2.444(2) . ?
O5 Sm2 2.452(4) . ?
O5 H5 0.9600 . ?
O6 Sm2 2.502(5) . ?
O6 H6A 0.9600 . ?
O6 H6B 0.9600 . ?
O7 Sm2 2.596(4) 2_565 ?
O7 Sm2 2.596(4) . ?
O8 Sm1 2.400(4) 2_565 ?
O8 Sm2 2.440(2) 2_565 ?
O8 Sm2 2.440(2) . ?
O8 H8 0.8495 . ?
O10 H10 0.8276 . ?
O10 H10 0.8276 8_655 ?
O12 H12A 0.8483 . ?
O12 H12B 0.8447 . ?
O12 H12A 0.8483 8_655 ?
O12 H12B 0.8447 8_655 ?
Sm1 Sm2 3.9408(4) . ?
Sm1 Sm2 3.9408(4) 2_565 ?
Sm1 Sm1 3.9888(6) 2_565 ?
Sm2 Sm2 3.7958(6) 2_565 ?
O9 C9 1.2164 . ?
C9 N6 1.3625 . ?
C9 H9 0.9300 . ?
N6 C11 1.4503 . ?
N6 C10 1.4533 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?

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
C4 C2 C3 123.2(4) 5_665 . ?
C4 C2 H2 118.4 5_665 . ?
C3 C2 H2 118.4 . . ?
C2 C3 C4 117.7(4) . . ?
C2 C3 C1 116.4(4) . . ?
C4 C3 C1 125.8(4) . . ?
C2 C4 C3 119.1(4) 5_665 . ?
C2 C4 C5 114.6(3) 5_665 . ?
C3 C4 C5 126.3(4) . . ?
O2 C5 O1 123.9(4) . . ?
O2 C5 C4 120.2(4) . . ?
O1 C5 C4 115.9(4) . . ?
C1 N1 N2 105.1(3) . . ?
N3 N2 N1 109.4(3) . . ?
N2 N3 N4 109.0(3) . . ?
N2 N3 Sm2 130.3(3) . . ?
N4 N3 Sm2 118.2(2) . . ?
C1 N4 N3 105.7(3) . . ?
C1 N4 Sm1 136.2(3) . . ?
N3 N4 Sm1 117.9(2) . . ?
C5 O1 Sm2 147.7(3) . 1_554 ?
C5 O2 Sm1 151.3(3) . . ?
Sm1 O3 H3 109.4 . . ?
Sm1 O4 H4 109.4 . . ?
Sm1 O5 Sm1 109.37(15) 2_565 . ?
Sm1 O5 Sm2 107.20(10) 2_565 . ?
Sm1 O5 Sm2 107.20(10) . . ?
Sm1 O5 H5 111.0 2_565 . ?
Sm1 O5 H5 111.0 . . ?
Sm2 O5 H5 111.0 . . ?
Sm2 O6 H6A 109.5 . . ?
Sm2 O6 H6B 109.5 . . ?
H6A O6 H6B 109.5 . . ?
Sm2 O7 Sm2 93.95(17) 2_565 . ?
Sm1 O8 Sm2 109.03(10) 2_565 2_565 ?
Sm1 O8 Sm2 109.03(10) 2_565 . ?
Sm2 O8 Sm2 102.14(13) 2_565 . ?
Sm1 O8 H8 112.1 2_565 . ?
Sm2 O8 H8 112.0 2_565 . ?
Sm2 O8 H8 112.0 . . ?
H10 O10 H10 102.2 . 8_655 ?
H12A O12 H12B 104.2 . . ?
H12A O12 H12A 146.4 . 8_655 ?
H12B O12 H12A 90.0 . 8_655 ?
H12A O12 H12B 90.0 . 8_655 ?
H12B O12 H12B 14.7 . 8_655 ?
H12A O12 H12B 104.2 8_655 8_655 ?
O2 Sm1 O2 71.15(15) 8_655 . ?
O2 Sm1 O8 139.49(9) 8_655 2_565 ?
O2 Sm1 O8 139.49(9) . 2_565 ?
O2 Sm1 O5 111.82(10) 8_655 . ?
O2 Sm1 O5 74.40(11) . . ?
O8 Sm1 O5 69.22(11) 2_565 . ?
O2 Sm1 O5 74.40(11) 8_655 2_565 ?
O2 Sm1 O5 111.82(10) . 2_565 ?
O8 Sm1 O5 69.22(11) 2_565 2_565 ?
O5 Sm1 O5 66.81(15) . 2_565 ?
O2 Sm1 O3 76.24(12) 8_655 . ?
O2 Sm1 O3 76.24(12) . . ?
O8 Sm1 O3 127.82(15) 2_565 . ?
O5 Sm1 O3 144.54(9) . . ?
O5 Sm1 O3 144.54(9) 2_565 . ?
O2 Sm1 N4 68.08(11) 8_655 8_655 ?
O2 Sm1 N4 136.59(11) . 8_655 ?
O8 Sm1 N4 83.32(8) 2_565 8_655 ?
O5 Sm1 N4 135.20(11) . 8_655 ?
O5 Sm1 N4 70.65(11) 2_565 8_655 ?
O3 Sm1 N4 80.24(8) . 8_655 ?
O2 Sm1 N4 136.59(11) 8_655 . ?
O2 Sm1 N4 68.08(11) . . ?
O8 Sm1 N4 83.32(8) 2_565 . ?
O5 Sm1 N4 70.65(11) . . ?
O5 Sm1 N4 135.20(11) 2_565 . ?
O3 Sm1 N4 80.24(8) . . ?
N4 Sm1 N4 141.91(16) 8_655 . ?
O2 Sm1 O4 127.17(10) 8_655 . ?
O2 Sm1 O4 127.17(10) . . ?
O8 Sm1 O4 62.85(14) 2_565 . ?
O5 Sm1 O4 120.69(11) . . ?
O5 Sm1 O4 120.69(11) 2_565 . ?
O3 Sm1 O4 64.98(15) . . ?
N4 Sm1 O4 71.07(8) 8_655 . ?
N4 Sm1 O4 71.07(8) . . ?
O2 Sm1 Sm2 143.17(7) 8_655 . ?
O2 Sm1 Sm2 103.89(8) . . ?
O8 Sm1 Sm2 35.82(5) 2_565 . ?
O5 Sm1 Sm2 36.47(8) . . ?
O5 Sm1 Sm2 74.10(8) 2_565 . ?
O3 Sm1 Sm2 139.46(8) . . ?
N4 Sm1 Sm2 117.54(7) 8_655 . ?
N4 Sm1 Sm2 63.37(7) . . ?
O4 Sm1 Sm2 85.75(9) . . ?
O2 Sm1 Sm2 103.89(8) 8_655 2_565 ?
O2 Sm1 Sm2 143.17(7) . 2_565 ?
O8 Sm1 Sm2 35.82(5) 2_565 2_565 ?
O5 Sm1 Sm2 74.10(8) . 2_565 ?
O5 Sm1 Sm2 36.47(8) 2_565 2_565 ?
O3 Sm1 Sm2 139.46(8) . 2_565 ?
N4 Sm1 Sm2 63.37(7) 8_655 2_565 ?
N4 Sm1 Sm2 117.54(7) . 2_565 ?
O4 Sm1 Sm2 85.75(9) . 2_565 ?
Sm2 Sm1 Sm2 57.581(9) . 2_565 ?
O2 Sm1 Sm1 83.62(7) 8_655 2_565 ?
O2 Sm1 Sm1 83.62(7) . 2_565 ?
O8 Sm1 Sm1 77.03(9) 2_565 2_565 ?
O5 Sm1 Sm1 35.31(7) . 2_565 ?
O5 Sm1 Sm1 35.31(7) 2_565 2_565 ?
O3 Sm1 Sm1 155.15(12) . 2_565 ?
N4 Sm1 Sm1 105.72(8) 8_655 2_565 ?
N4 Sm1 Sm1 105.72(8) . 2_565 ?
O4 Sm1 Sm1 139.88(10) . 2_565 ?
Sm2 Sm1 Sm1 59.595(5) . 2_565 ?
Sm2 Sm1 Sm1 59.595(5) 2_565 2_565 ?
O1 Sm2 O1 83.48(15) 7_576 1_556 ?
O1 Sm2 O8 137.05(11) 7_576 2_565 ?
O1 Sm2 O8 86.42(12) 1_556 2_565 ?
O1 Sm2 O8 86.42(12) 7_576 . ?
O1 Sm2 O8 137.05(11) 1_556 . ?
O8 Sm2 O8 73.26(14) 2_565 . ?
O1 Sm2 O5 137.82(7) 7_576 . ?
O1 Sm2 O5 137.82(7) 1_556 . ?
O8 Sm2 O5 68.45(11) 2_565 . ?
O8 Sm2 O5 68.45(11) . . ?
O1 Sm2 O6 74.64(12) 7_576 . ?
O1 Sm2 O6 74.64(12) 1_556 . ?
O8 Sm2 O6 141.38(8) 2_565 . ?
O8 Sm2 O6 141.38(8) . . ?
O5 Sm2 O6 104.04(15) . . ?
O1 Sm2 O7 72.86(10) 7_576 . ?
O1 Sm2 O7 72.86(10) 1_556 . ?
O8 Sm2 O7 64.27(10) 2_565 . ?
O8 Sm2 O7 64.27(10) . . ?
O5 Sm2 O7 120.01(13) . . ?
O6 Sm2 O7 135.95(14) . . ?
O1 Sm2 N3 138.90(11) 7_576 . ?
O1 Sm2 N3 70.99(10) 1_556 . ?
O8 Sm2 N3 74.19(10) 2_565 . ?
O8 Sm2 N3 134.02(11) . . ?
O5 Sm2 N3 69.84(8) . . ?
O6 Sm2 N3 67.94(9) . . ?
O7 Sm2 N3 125.61(8) . . ?
O1 Sm2 N3 70.99(10) 7_576 7_575 ?
O1 Sm2 N3 138.90(11) 1_556 7_575 ?
O8 Sm2 N3 134.02(11) 2_565 7_575 ?
O8 Sm2 N3 74.19(10) . 7_575 ?
O5 Sm2 N3 69.84(9) . 7_575 ?
O6 Sm2 N3 67.94(10) . 7_575 ?
O7 Sm2 N3 125.61(8) . 7_575 ?
N3 Sm2 N3 108.32(16) . 7_575 ?
O1 Sm2 Sm2 104.62(8) 7_576 2_565 ?
O1 Sm2 Sm2 104.62(8) 1_556 2_565 ?
O8 Sm2 Sm2 38.93(7) 2_565 2_565 ?
O8 Sm2 Sm2 38.93(7) . 2_565 ?
O5 Sm2 Sm2 76.98(9) . 2_565 ?
O6 Sm2 Sm2 178.97(11) . 2_565 ?
O7 Sm2 Sm2 43.03(8) . 2_565 ?
N3 Sm2 Sm2 112.56(8) . 2_565 ?
N3 Sm2 Sm2 112.56(8) 7_575 2_565 ?
O1 Sm2 Sm1 106.68(8) 7_576 2_565 ?
O1 Sm2 Sm1 163.92(8) 1_556 2_565 ?
O8 Sm2 Sm1 77.66(8) 2_565 2_565 ?
O8 Sm2 Sm1 35.15(8) . 2_565 ?
O5 Sm2 Sm1 36.33(5) . 2_565 ?
O6 Sm2 Sm1 119.63(9) . 2_565 ?
O7 Sm2 Sm1 97.82(7) . 2_565 ?
N3 Sm2 Sm1 106.17(7) . 2_565 ?
N3 Sm2 Sm1 57.18(7) 7_575 2_565 ?
Sm2 Sm2 Sm1 61.209(5) 2_565 2_565 ?
O1 Sm2 Sm1 163.92(8) 7_576 . ?
O1 Sm2 Sm1 106.68(8) 1_556 . ?
O8 Sm2 Sm1 35.15(8) 2_565 . ?
O8 Sm2 Sm1 77.66(8) . . ?
O5 Sm2 Sm1 36.33(5) . . ?
O6 Sm2 Sm1 119.63(9) . . ?
O7 Sm2 Sm1 97.82(7) . . ?
N3 Sm2 Sm1 57.18(7) . . ?
N3 Sm2 Sm1 106.17(7) 7_575 . ?
Sm2 Sm2 Sm1 61.210(5) 2_565 . ?
Sm1 Sm2 Sm1 60.808(10) 2_565 . ?
N4 C1 N1 110.7(4) . . ?
N4 C1 C3 128.0(4) . . ?
N1 C1 C3 121.4(4) . . ?
O9 C9 N6 126.0 . . ?
O9 C9 H9 117.0 . . ?
N6 C9 H9 117.0 . . ?
C9 N6 C11 121.8 . . ?
C9 N6 C10 120.5 . . ?
C11 N6 C10 117.7 . . ?
N6 C10 H10A 109.5 . . ?
N6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N6 C11 H11A 109.5 . . ?
N6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
N6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 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 C2 C3 C4 0.6(7) 5_665 . . . ?
C4 C2 C3 C1 -175.2(4) 5_665 . . . ?
C2 C3 C4 C2 -0.6(7) . . . 5_665 ?
C1 C3 C4 C2 174.8(4) . . . 5_665 ?
C2 C3 C4 C5 178.7(4) . . . . ?
C1 C3 C4 C5 -6.0(7) . . . . ?
C2 C4 C5 O2 139.5(4) 5_665 . . . ?
C3 C4 C5 O2 -39.8(7) . . . . ?
C2 C4 C5 O1 -38.0(6) 5_665 . . . ?
C3 C4 C5 O1 142.7(4) . . . . ?
C1 N1 N2 N3 0.4(5) . . . . ?
N1 N2 N3 N4 1.2(5) . . . . ?
N1 N2 N3 Sm2 -160.4(3) . . . . ?
N2 N3 N4 C1 -2.3(5) . . . . ?
Sm2 N3 N4 C1 161.8(3) . . . . ?
N2 N3 N4 Sm1 174.1(3) . . . . ?
Sm2 N3 N4 Sm1 -21.7(4) . . . . ?
O2 C5 O1 Sm2 -28.0(8) . . . 1_554 ?
C4 C5 O1 Sm2 149.5(4) . . . 1_554 ?
O1 C5 O2 Sm1 167.0(4) . . . . ?
C4 C5 O2 Sm1 -10.4(9) . . . . ?
N3 N4 C1 N1 2.6(5) . . . . ?
Sm1 N4 C1 N1 -172.8(3) . . . . ?
N3 N4 C1 C3 -176.6(4) . . . . ?
Sm1 N4 C1 C3 8.0(7) . . . . ?
N2 N1 C1 N4 -1.9(5) . . . . ?
N2 N1 C1 C3 177.4(4) . . . . ?
C2 C3 C1 N4 -139.1(5) . . . . ?
C4 C3 C1 N4 45.5(7) . . . . ?
C2 C3 C1 N1 41.8(6) . . . . ?
C4 C3 C1 N1 -133.6(5) . . . . ?
O9 C9 N6 C11 180.0 . . . . ?
O9 C9 N6 C10 0.0 . . . . ?

_refine_diff_density_max         0.975
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.119


# start Validation Reply Form
_vrf_PLAT366_1                   
;
PROBLEM: Short? C(sp?)-C(sp?) Bond  C6       - C6_m     .       0.99 Ang.  
RESPONSE: This error comes from solvent molecule disorder. 
We tried multiple ways to constrain the atom. 
But due to its position in quadruple symmetry, the error stays after several refinement rounds. 
Importantly, it doesn't affect our solvent molecule identification and modeling.
;
_vrf_PLAT420_1                   
;
PROBLEM: D-H Bond Without Acceptor  O5       --H5AA     .     Please Check 
RESPONSE: O5 serves as a hydroxyl bridge that links three Sm ions. 
Theoretically, H5AA is hydrogenated by connecting O5 to the three Sm ions, 
and its orientation should be perpendicular to the plane formed by the three Sm ions, 
without establishing hydrogen bonds with the surrounding atoms.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_1_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2408724'
loop_
_audit_author_name
_audit_author_address
'Yue-Qiao Hu'
;Yanan University
China
;
_audit_update_record             
;
2025-03-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H28 Er4 N18 O17'
_chemical_formula_weight         1533.65
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.250 0.263 118.4 116.9 ?
2 0.250 0.750 0.737 118.4 119.4 ?
3 0.250 0.030 0.856 16.5 4.9 ?
4 0.250 0.470 0.856 16.5 4.6 ?
5 0.750 0.530 0.144 16.5 4.9 ?
6 0.750 0.970 0.144 16.5 4.6 ?

_smtbx_masks_special_details     ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_H-M_alt        'P m m n'
_space_group_name_Hall           '-P 2ab 2a'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'

_cell_length_a                   13.3195(7)
_cell_length_b                   19.3373(10)
_cell_length_c                   8.2469(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2124.10(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4412
_cell_measurement_theta_min      1.85
_cell_measurement_theta_max      28.25

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.392
_exptl_crystal_F_000             1428
_exptl_transmission_factor_min   0.402
_exptl_transmission_factor_max   0.531
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    7.911
_shelx_estimated_absorpt_T_min   0.450
_shelx_estimated_absorpt_T_max   0.570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.397
_exptl_absorpt_correction_T_max  0.474
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12746
_diffrn_reflns_av_unetI/netI     0.0129
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.470
_diffrn_reflns_theta_max         28.256
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2773
_reflns_number_gt                2659
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+9.2381P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2773
_refine_ls_number_parameters     183
_refine_ls_number_restraints     119
_refine_ls_R_factor_all          0.0213
_refine_ls_R_factor_gt           0.0202
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4927(3) 0.42304(18) 0.2001(4) 0.0162(7) Uani 1 1 d . . . . .
C2 C 0.4878(3) 0.46118(19) 0.3556(4) 0.0150(7) Uani 1 1 d . . . . .
C3 C 0.5283(3) 0.52799(19) 0.3537(4) 0.0169(7) Uani 1 1 d . . . . .
H3 H 0.547319 0.546969 0.254754 0.020 Uiso 1 1 calc R U . . .
C4 C 0.5415(3) 0.56743(18) 0.4944(4) 0.0146(7) Uani 1 1 d . . . . .
C5 C 0.5892(3) 0.63759(18) 0.4701(4) 0.0141(6) Uani 1 1 d . . . . .
C6A C 0.750000 0.5018(5) 0.6133(16) 0.056(3) Uani 0.290(11) 2 d DS TU P A 1
H6A H 0.750000 0.521760 0.510708 0.067 Uiso 0.290(11) 2 calc R U P A 1
C7A C 0.750000 0.3993(11) 0.7958(18) 0.070(5) Uani 0.290(11) 2 d DS TU P A 1
H7AC H 0.715670 0.355607 0.795270 0.105 Uiso 0.145(5) 1 d R U P A 1
H7AA H 0.716380 0.430476 0.868178 0.105 Uiso 0.145(5) 1 d R U P A 1
H7AB H 0.817950 0.392656 0.831340 0.105 Uiso 0.145(5) 1 d R U P A 1
C8A C 0.750000 0.3852(10) 0.488(2) 0.079(6) Uani 0.290(11) 2 d DS TU P A 1
H8AA H 0.750000 0.413561 0.392776 0.118 Uiso 0.290(11) 2 d R U P A 1
H8AC H 0.692680 0.355171 0.491156 0.118 Uiso 0.145(5) 1 d R U P A 1
H8AB H 0.810270 0.358031 0.486336 0.118 Uiso 0.145(5) 1 d R U P A 1
C6B C 0.750000 0.4763(4) 0.7674(13) 0.052(2) Uani 0.710(11) 2 d DS TU P A 2
H6B H 0.750000 0.461234 0.874472 0.063 Uiso 0.710(11) 2 calc R U P A 2
C7B C 0.750000 0.4512(6) 0.4730(10) 0.049(3) Uani 0.710(11) 2 d DS TU P A 2
H7BB H 0.714400 0.418238 0.407511 0.074 Uiso 0.532(8) 1 d R U P A 2
H7BC H 0.817930 0.454979 0.435091 0.074 Uiso 0.532(8) 1 d R U P A 2
C8B C 0.750000 0.3541(4) 0.681(2) 0.077(4) Uani 0.710(11) 2 d DS TU P A 2
H8BA H 0.715120 0.348171 0.782230 0.116 Uiso 0.532(8) 1 d R U P A 2
H8BC H 0.817950 0.338231 0.692721 0.116 Uiso 0.532(8) 1 d R U P A 2
Er1 Er 0.61401(2) 0.750000 0.14481(2) 0.01116(8) Uani 1 2 d S T P . .
Er2 Er 0.750000 0.65292(2) 0.80183(3) 0.01229(8) Uani 1 2 d S T P A .
N1 N 0.5776(3) 0.4219(2) 0.1134(5) 0.0293(8) Uani 1 1 d . . . . .
N2 N 0.5589(3) 0.3794(2) -0.0114(5) 0.0309(9) Uani 1 1 d . . . . .
N3 N 0.4660(3) 0.35718(18) -0.0007(4) 0.0210(7) Uani 1 1 d . . . . .
N4 N 0.4223(3) 0.38481(16) 0.1305(4) 0.0164(6) Uani 1 1 d . . . . .
O1 O 0.5693(2) 0.66768(15) 0.3400(3) 0.0229(6) Uani 1 1 d . . . . .
O2 O 0.4320(4) 0.750000 0.1690(7) 0.0353(11) Uani 1 2 d S T P . .
H2B H 0.407610 0.787770 0.129203 0.053 Uiso 0.5 1 d R U P . .
H2A H 0.406630 0.718010 0.108392 0.053 Uiso 0.5 1 d R U P . .
O3 O 0.750000 0.750000 0.3512(6) 0.0133(10) Uani 1 4 d S T P . .
O4 O 0.8490(3) 0.750000 0.8553(4) 0.0141(7) Uani 1 2 d S T P . .
H4 H 0.898193 0.750000 0.789716 0.021 Uiso 1 2 d R U P . .
O5 O 0.750000 0.67363(18) 1.0823(4) 0.0123(7) Uani 1 2 d S T P . .
O6 O 0.750000 0.5366(2) 0.7361(8) 0.0457(13) Uani 1 2 d DS TU P . .
O7 O 0.6490(3) 0.66029(15) 0.5745(4) 0.0258(7) Uani 1 1 d . . . . .
N5 N 0.750000 0.4277(3) 0.6356(9) 0.0609(18) Uani 1 2 d DS TU P . .


_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
C1 N4 1.325(5) . ?
C1 N1 1.337(5) . ?
C1 C2 1.481(5) . ?
C2 C3 1.400(5) . ?
C2 C4 1.410(5) 5_666 ?
C3 C4 1.399(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.512(5) . ?
C5 O7 1.252(5) . ?
C5 O1 1.249(4) . ?
C6A O6 1.216(10) . ?
C6A N5 1.445(9) . ?
C6A H6A 0.9300 . ?
C7A N5 1.431(9) . ?
C7A H7AC 0.9601 . ?
C7A H7AA 0.9599 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9602 8_755 ?
C7A H7AA 0.9599 8_755 ?
C7A H7AB 0.9600 8_755 ?
C7A H8BA 1.098(19) 8_755 ?
C8A N5 1.466(9) . ?
C8A H8AA 0.9592 . ?
C8A H8AC 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H7BB 1.04(2) 8_755 ?
C6B O6 1.193(8) . ?
C6B N5 1.438(8) . ?
C6B H6B 0.9300 . ?
C7B N5 1.416(8) . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9601 . ?
C7B H7BB 0.9600 8_755 ?
C7B H7BC 0.9601 8_755 ?
C8B N5 1.472(8) . ?
C8B H8BA 0.9600 . ?
C8B H8BC 0.9601 . ?
C8B H8BA 0.9600 8_755 ?
C8B H8BC 0.9601 8_755 ?
Er1 O1 2.341(3) . ?
Er1 O1 2.341(3) 7_575 ?
Er1 O5 2.393(2) 2_664 ?
Er1 O5 2.393(2) 1_554 ?
Er1 O2 2.433(5) . ?
Er1 O4 2.438(4) 2_664 ?
Er1 O3 2.486(3) . ?
Er1 N3 2.616(3) 5_665 ?
Er1 N3 2.616(3) 3_655 ?
Er1 Er1 3.6226(5) 2_665 ?
Er1 Er2 3.8478(3) 1_554 ?
Er1 Er2 3.8479(3) 2_664 ?
Er2 O7 2.312(3) . ?
Er2 O7 2.312(3) 8_755 ?
Er2 O6 2.314(5) . ?
Er2 O4 2.336(2) 2_665 ?
Er2 O4 2.336(2) . ?
Er2 O5 2.348(3) . ?
Er2 N4 2.472(3) 5_666 ?
Er2 N4 2.472(3) 4_566 ?
Er2 Er2 3.7546(5) 2_665 ?
N1 N2 1.341(5) . ?
N2 N3 1.313(5) . ?
N3 N4 1.340(4) . ?
O2 H2B 0.8638 . ?
O2 H2A 0.8637 . ?
O2 H2B 0.8638 7_575 ?
O2 H2A 0.8637 7_575 ?
O4 H4 0.8499 . ?

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
N4 C1 N1 110.9(3) . . ?
N4 C1 C2 128.4(3) . . ?
N1 C1 C2 120.6(3) . . ?
C3 C2 C4 118.6(3) . 5_666 ?
C3 C2 C1 115.7(3) . . ?
C4 C2 C1 125.2(3) 5_666 . ?
C2 C3 C4 122.8(3) . . ?
C2 C3 H3 118.6 . . ?
C4 C3 H3 118.6 . . ?
C3 C4 C2 118.6(3) . 5_666 ?
C3 C4 C5 115.6(3) . . ?
C2 C4 C5 125.8(3) 5_666 . ?
O7 C5 O1 124.2(3) . . ?
O7 C5 C4 119.4(3) . . ?
O1 C5 C4 116.3(3) . . ?
O6 C6A N5 116.3(10) . . ?
O6 C6A H6A 121.9 . . ?
N5 C6A H6A 121.9 . . ?
N5 C7A H7AC 109.5 . . ?
N5 C7A H7AA 109.5 . . ?
H7AC C7A H7AA 109.5 . . ?
N5 C7A H7AB 109.5 . . ?
H7AC C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
N5 C7A H7AC 109.5(8) . 8_755 ?
H7AC C7A H7AC 56.9 . 8_755 ?
H7AA C7A H7AC 141.0 . 8_755 ?
H7AB C7A H7AC 55.6 . 8_755 ?
N5 C7A H7AA 109.5(8) . 8_755 ?
H7AC C7A H7AA 141.0 . 8_755 ?
H7AA C7A H7AA 55.6 . 8_755 ?
H7AB C7A H7AA 56.9 . 8_755 ?
H7AC C7A H7AA 109.5 8_755 8_755 ?
N5 C7A H7AB 109.475(4) . 8_755 ?
H7AC C7A H7AB 55.6 . 8_755 ?
H7AA C7A H7AB 56.9 . 8_755 ?
H7AB C7A H7AB 141.0 . 8_755 ?
H7AC C7A H7AB 109.5 8_755 8_755 ?
H7AA C7A H7AB 109.5 8_755 8_755 ?
N5 C7A H8BA 104.6(12) . 8_755 ?
H7AC C7A H8BA 53.8 . 8_755 ?
H7AA C7A H8BA 145.8 . 8_755 ?
H7AB C7A H8BA 60.8 . 8_755 ?
H7AC C7A H8BA 6.5 8_755 8_755 ?
H7AA C7A H8BA 115.6 8_755 8_755 ?
H7AB C7A H8BA 108.1 8_755 8_755 ?
N5 C8A H8AA 111.2 . . ?
N5 C8A H8AC 108.6 . . ?
H8AA C8A H8AC 111.5 . . ?
N5 C8A H8AB 108.7 . . ?
H8AA C8A H8AB 107.4 . . ?
H8AC C8A H8AB 109.5 . . ?
N5 C8A H7BB 100.8(10) . 8_755 ?
H8AA C8A H7BB 28.5 . 8_755 ?
H8AC C8A H7BB 138.8 . 8_755 ?
H8AB C8A H7BB 86.8 . 8_755 ?
O6 C6B N5 118.4(8) . . ?
O6 C6B H6B 120.8 . . ?
N5 C6B H6B 120.8 . . ?
O6 C6B H7AA 143.8(11) . 8_755 ?
N5 C6B H7AA 92.1(10) . 8_755 ?
N5 C7B H7BB 108.7 . . ?
N5 C7B H7BC 109.4 . . ?
H7BB C7B H7BC 109.5 . . ?
N5 C7B H7BB 108.7(5) . 8_755 ?
N5 C7B H7BC 109.45(2) . 8_755 ?
N5 C8B H8BA 109.7 . . ?
N5 C8B H8BC 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
N5 C8B H7AC 101.7(11) . 8_755 ?
N5 C8B H8BA 109.7(6) . 8_755 ?
H7AC C8B H8BA 9.0 8_755 8_755 ?
N5 C8B H8BC 109.486(12) . 8_755 ?
H7AC C8B H8BC 109.5 8_755 8_755 ?
O1 Er1 O1 85.69(15) . 7_575 ?
O1 Er1 O5 139.48(10) . 2_664 ?
O1 Er1 O5 85.47(11) 7_575 2_664 ?
O1 Er1 O5 85.47(11) . 1_554 ?
O1 Er1 O5 139.48(10) 7_575 1_554 ?
O5 Er1 O5 76.21(13) 2_664 1_554 ?
O1 Er1 O2 71.95(12) . . ?
O1 Er1 O2 71.95(12) 7_575 . ?
O5 Er1 O2 140.53(7) 2_664 . ?
O5 Er1 O2 140.53(7) 1_554 . ?
O1 Er1 O4 136.46(7) . 2_664 ?
O1 Er1 O4 136.46(7) 7_575 2_664 ?
O5 Er1 O4 68.66(11) 2_664 2_664 ?
O5 Er1 O4 68.66(11) 1_554 2_664 ?
O2 Er1 O4 106.36(16) . 2_664 ?
O1 Er1 O3 73.41(9) . . ?
O1 Er1 O3 73.41(9) 7_575 . ?
O5 Er1 O3 66.16(10) 2_664 . ?
O5 Er1 O3 66.16(10) 1_554 . ?
O2 Er1 O3 132.09(16) . . ?
O4 Er1 O3 121.55(12) 2_664 . ?
O1 Er1 N3 70.73(10) . 5_665 ?
O1 Er1 N3 138.38(11) 7_575 5_665 ?
O5 Er1 N3 134.38(11) 2_664 5_665 ?
O5 Er1 N3 73.83(10) 1_554 5_665 ?
O2 Er1 N3 68.36(10) . 5_665 ?
O4 Er1 N3 68.75(9) 2_664 5_665 ?
O3 Er1 N3 127.43(8) . 5_665 ?
O1 Er1 N3 138.38(11) . 3_655 ?
O1 Er1 N3 70.73(10) 7_575 3_655 ?
O5 Er1 N3 73.83(10) 2_664 3_655 ?
O5 Er1 N3 134.38(11) 1_554 3_655 ?
O2 Er1 N3 68.36(10) . 3_655 ?
O4 Er1 N3 68.75(9) 2_664 3_655 ?
O3 Er1 N3 127.43(8) . 3_655 ?
N3 Er1 N3 104.81(16) 5_665 3_655 ?
O1 Er1 Er1 104.74(8) . 2_665 ?
O1 Er1 Er1 104.74(8) 7_575 2_665 ?
O5 Er1 Er1 40.81(6) 2_664 2_665 ?
O5 Er1 Er1 40.81(6) 1_554 2_665 ?
O2 Er1 Er1 175.31(13) . 2_665 ?
O4 Er1 Er1 78.33(9) 2_664 2_665 ?
O3 Er1 Er1 43.22(8) . 2_665 ?
N3 Er1 Er1 114.03(8) 5_665 2_665 ?
N3 Er1 Er1 114.03(8) 3_655 2_665 ?
O1 Er1 Er2 107.07(8) . 1_554 ?
O1 Er1 Er2 163.14(8) 7_575 1_554 ?
O5 Er1 Er2 77.67(8) 2_664 1_554 ?
O5 Er1 Er2 35.35(8) 1_554 1_554 ?
O2 Er1 Er2 121.96(11) . 1_554 ?
O4 Er1 Er2 35.40(5) 2_664 1_554 ?
O3 Er1 Er2 99.23(7) . 1_554 ?
N3 Er1 Er2 58.08(8) 5_665 1_554 ?
N3 Er1 Er2 104.15(8) 3_655 1_554 ?
Er1 Er1 Er2 61.918(4) 2_665 1_554 ?
O1 Er1 Er2 163.14(8) . 2_664 ?
O1 Er1 Er2 107.07(8) 7_575 2_664 ?
O5 Er1 Er2 35.35(8) 2_664 2_664 ?
O5 Er1 Er2 77.67(8) 1_554 2_664 ?
O2 Er1 Er2 121.96(11) . 2_664 ?
O4 Er1 Er2 35.40(5) 2_664 2_664 ?
O3 Er1 Er2 99.23(7) . 2_664 ?
N3 Er1 Er2 104.15(8) 5_665 2_664 ?
N3 Er1 Er2 58.08(8) 3_655 2_664 ?
Er1 Er1 Er2 61.918(4) 2_665 2_664 ?
Er2 Er1 Er2 58.403(8) 1_554 2_664 ?
O7 Er2 O7 71.18(17) . 8_755 ?
O7 Er2 O6 82.52(16) . . ?
O7 Er2 O6 82.52(16) 8_755 . ?
O7 Er2 O4 77.00(12) . 2_665 ?
O7 Er2 O4 115.60(10) 8_755 2_665 ?
O6 Er2 O4 145.64(8) . 2_665 ?
O7 Er2 O4 115.60(10) . . ?
O7 Er2 O4 77.01(12) 8_755 . ?
O6 Er2 O4 145.64(8) . . ?
O4 Er2 O4 68.72(16) 2_665 . ?
O7 Er2 O5 142.04(9) . . ?
O7 Er2 O5 142.04(9) 8_755 . ?
O6 Er2 O5 113.38(19) . . ?
O4 Er2 O5 71.14(11) 2_665 . ?
O4 Er2 O5 71.14(11) . . ?
O7 Er2 N4 70.17(11) . 5_666 ?
O7 Er2 N4 137.86(11) 8_755 5_666 ?
O6 Er2 N4 76.46(9) . 5_666 ?
O4 Er2 N4 70.77(11) 2_665 5_666 ?
O4 Er2 N4 135.94(11) . 5_666 ?
O5 Er2 N4 80.10(8) . 5_666 ?
O7 Er2 N4 137.86(11) . 4_566 ?
O7 Er2 N4 70.17(11) 8_755 4_566 ?
O6 Er2 N4 76.46(9) . 4_566 ?
O4 Er2 N4 135.94(11) 2_665 4_566 ?
O4 Er2 N4 70.77(11) . 4_566 ?
O5 Er2 N4 80.10(8) . 4_566 ?
N4 Er2 N4 136.38(15) 5_666 4_566 ?
O7 Er2 Er2 86.46(7) . 2_665 ?
O7 Er2 Er2 86.47(7) 8_755 2_665 ?
O6 Er2 Er2 166.45(17) . 2_665 ?
O4 Er2 Er2 36.52(8) 2_665 2_665 ?
O4 Er2 Er2 36.52(8) . 2_665 ?
O5 Er2 Er2 80.18(8) . 2_665 ?
N4 Er2 Er2 107.17(7) 5_666 2_665 ?
N4 Er2 Er2 107.17(7) 4_566 2_665 ?
O7 Er2 Er1 147.13(7) . 2_666 ?
O7 Er2 Er1 106.98(9) 8_755 2_666 ?
O6 Er2 Er1 130.28(13) . 2_666 ?
O4 Er2 Er1 74.62(8) 2_665 2_666 ?
O4 Er2 Er1 37.19(8) . 2_666 ?
O5 Er2 Er1 36.14(5) . 2_666 ?
N4 Er2 Er1 114.53(7) 5_666 2_666 ?
N4 Er2 Er1 62.68(7) 4_566 2_666 ?
Er2 Er2 Er1 60.798(4) 2_665 2_666 ?
O7 Er2 Er1 106.98(9) . 1_556 ?
O7 Er2 Er1 147.14(7) 8_755 1_556 ?
O6 Er2 Er1 130.28(13) . 1_556 ?
O4 Er2 Er1 37.19(8) 2_665 1_556 ?
O4 Er2 Er1 74.62(8) . 1_556 ?
O5 Er2 Er1 36.14(5) . 1_556 ?
N4 Er2 Er1 62.68(7) 5_666 1_556 ?
N4 Er2 Er1 114.53(7) 4_566 1_556 ?
Er2 Er2 Er1 60.798(4) 2_665 1_556 ?
Er1 Er2 Er1 56.164(7) 2_666 1_556 ?
C1 N1 N2 105.3(3) . . ?
N3 N2 N1 108.9(3) . . ?
N2 N3 N4 109.5(3) . . ?
N2 N3 Er1 127.8(3) . 5_665 ?
N4 N3 Er1 120.4(2) . 5_665 ?
C1 N4 N3 105.3(3) . . ?
C1 N4 Er2 136.4(3) . 5_666 ?
N3 N4 Er2 117.9(2) . 5_666 ?
C5 O1 Er1 148.6(3) . . ?
Er1 O2 H2B 110.1 . . ?
Er1 O2 H2A 110.0 . . ?
H2B O2 H2A 103.9 . . ?
Er1 O2 H2B 110.07(6) . 7_575 ?
H2B O2 H2B 115.5 . 7_575 ?
H2A O2 H2B 13.6 . 7_575 ?
Er1 O2 H2A 110.00(8) . 7_575 ?
H2B O2 H2A 13.6 . 7_575 ?
H2A O2 H2A 91.5 . 7_575 ?
H2B O2 H2A 103.9 7_575 7_575 ?
Er1 O3 Er1 93.56(17) 2_665 . ?
Er2 O4 Er2 106.96(15) . 2_665 ?
Er2 O4 Er1 107.40(10) . 2_666 ?
Er2 O4 Er1 107.40(10) 2_665 2_666 ?
Er2 O4 H4 108.4 . . ?
Er2 O4 H4 108.4 2_665 . ?
Er1 O4 H4 117.9 2_666 . ?
Er2 O5 Er1 108.51(10) . 2_666 ?
Er2 O5 Er1 108.51(10) . 1_556 ?
Er1 O5 Er1 98.38(12) 2_666 1_556 ?
C6B O6 Er2 153.9(7) . . ?
C6A O6 Er2 137.2(7) . . ?
C5 O7 Er2 155.0(2) . . ?
C7B N5 C6B 120.4(7) . . ?
C7A N5 C6A 119.9(9) . . ?
C7A N5 C8A 123.4(12) . . ?
C6A N5 C8A 116.7(8) . . ?
C7B N5 C8B 123.5(10) . . ?
C6B N5 C8B 116.0(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
N4 C1 C2 C3 -136.7(4) . . . . ?
N1 C1 C2 C3 46.3(5) . . . . ?
N4 C1 C2 C4 52.1(6) . . . 5_666 ?
N1 C1 C2 C4 -125.0(4) . . . 5_666 ?
C4 C2 C3 C4 0.4(6) 5_666 . . . ?
C1 C2 C3 C4 -171.5(4) . . . . ?
C2 C3 C4 C2 -0.4(6) . . . 5_666 ?
C2 C3 C4 C5 178.2(4) . . . . ?
C3 C4 C5 O7 -143.2(4) . . . . ?
C2 C4 C5 O7 35.3(6) 5_666 . . . ?
C3 C4 C5 O1 33.3(5) . . . . ?
C2 C4 C5 O1 -148.2(4) 5_666 . . . ?
N4 C1 N1 N2 -2.0(5) . . . . ?
C2 C1 N1 N2 175.5(4) . . . . ?
C1 N1 N2 N3 1.0(5) . . . . ?
N1 N2 N3 N4 0.2(5) . . . . ?
N1 N2 N3 Er1 -162.1(3) . . . 5_665 ?
N1 C1 N4 N3 2.1(5) . . . . ?
C2 C1 N4 N3 -175.2(4) . . . . ?
N1 C1 N4 Er2 174.8(3) . . . 5_666 ?
C2 C1 N4 Er2 -2.5(6) . . . 5_666 ?
N2 N3 N4 C1 -1.4(4) . . . . ?
Er1 N3 N4 C1 162.5(2) 5_665 . . . ?
N2 N3 N4 Er2 -175.7(3) . . . 5_666 ?
Er1 N3 N4 Er2 -11.8(4) 5_665 . . 5_666 ?
O7 C5 O1 Er1 19.1(8) . . . . ?
C4 C5 O1 Er1 -157.1(4) . . . . ?
N5 C6B O6 Er2 180.000(4) . . . . ?
N5 C6A O6 Er2 180.000(4) . . . . ?
O1 C5 O7 Er2 -165.8(5) . . . . ?
C4 C5 O7 Er2 10.4(9) . . . . ?
O6 C6B N5 C7B 0.000(5) . . . . ?
O6 C6B N5 C8B 180.000(6) . . . . ?
O6 C6A N5 C7A 0.000(6) . . . . ?
O6 C6A N5 C8A 180.000(6) . . . . ?

_refine_diff_density_max         1.122
_refine_diff_density_min         -1.166
_refine_diff_density_rms         0.163




####################################################################### 
# 
# 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_1_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2408723'
loop_
_audit_author_name
_audit_author_address
'Yue-Qiao Hu'
;Yanan University
China
;
_audit_update_record             
;
2025-03-07 deposited with the CCDC.	2025-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H28 N18 O17 Tb4'
_chemical_formula_weight         1500.31

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           59
_space_group_name_H-M_alt        'P m m n'
_space_group_name_Hall           '-P 2ab 2a'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-x, y+1/2, -z'
'x+1/2, -y, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z'
'-x-1/2, y, z'

_cell_length_a                   13.2529(5)
_cell_length_b                   19.3824(8)
_cell_length_c                   8.2748(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2125.57(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4386
_cell_measurement_theta_min      2.10
_cell_measurement_theta_max      30.60

_exptl_crystal_description       Block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   0.252
_exptl_transmission_factor_max   0.301
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    6.663
_shelx_estimated_absorpt_T_min   0.322
_shelx_estimated_absorpt_T_max   0.380
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_T_max  0.455
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ccd
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35114
_diffrn_reflns_av_unetI/netI     0.0423
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.461
_diffrn_reflns_theta_max         30.601
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             3473
_reflns_number_gt                2847
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0283P)²+6.2755P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3473
_refine_ls_number_parameters     184
_refine_ls_number_restraints     264
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0311
_refine_ls_wR_factor_ref         0.0715
_refine_ls_wR_factor_gt          0.0659
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.5047(3) 0.5752(2) 0.8008(5) 0.0166(8) Uani 1 1 d . U . . .
C2 C 0.4718(3) 0.4714(2) 0.6437(5) 0.0156(8) Uani 1 1 d . U . . .
H2 H 0.452531 0.451838 0.741576 0.019 Uiso 1 1 calc R U . . .
C3 C 0.5105(3) 0.5378(2) 0.6439(5) 0.0150(8) Uani 1 1 d . U . . .
C4 C 0.5396(3) 0.5674(2) 0.4971(5) 0.0151(8) Uani 1 1 d . U . . .
C5 C 0.5865(3) 0.6378(2) 0.4736(5) 0.0138(8) Uani 1 1 d . U . . .
C6A C 0.750000 0.4997(5) 0.6044(15) 0.039(2) Uani 0.300(9) 2 d DS TU P A 1
H6A H 0.750000 0.518406 0.500856 0.047 Uiso 0.300(9) 2 calc R U P A 1
C7A C 0.750000 0.4021(10) 0.7962(16) 0.049(4) Uani 0.300(9) 2 d DS TU P A 1
H7AA H 0.715879 0.358584 0.804871 0.073 Uiso 0.150(4) 1 d R U P A 1
H7AB H 0.715827 0.435779 0.861416 0.073 Uiso 0.150(4) 1 d R U P A 1
H7AC H 0.818294 0.397211 0.833166 0.073 Uiso 0.150(4) 1 d R U P A 1
C8A C 0.750000 0.3838(9) 0.484(2) 0.069(4) Uani 0.300(9) 2 d DS TU P A 1
H8AA H 0.792360 0.404642 0.403359 0.104 Uiso 0.150(4) 1 d R U P A 1
H8AB H 0.682427 0.380046 0.443016 0.104 Uiso 0.150(4) 1 d R U P A 1
H8AC H 0.775213 0.338723 0.509645 0.104 Uiso 0.150(4) 1 d R U P A 1
C6B C 0.750000 0.4756(4) 0.7588(12) 0.046(2) Uani 0.700(9) 2 d DS TU P A 2
H6B H 0.750000 0.461938 0.866590 0.055 Uiso 0.700(9) 2 calc R U P A 2
C7B C 0.750000 0.4488(6) 0.4667(11) 0.051(3) Uani 0.700(9) 2 d DS TU P A 2
H7BA H 0.681747 0.455624 0.431287 0.077 Uiso 0.350(4) 1 d R U P A 2
H7BB H 0.782083 0.415075 0.398931 0.077 Uiso 0.350(4) 1 d R U P A 2
H7BC H 0.786170 0.491590 0.459985 0.077 Uiso 0.350(4) 1 d R U P A 2
C8B C 0.750000 0.3531(4) 0.6867(19) 0.072(3) Uani 0.700(9) 2 d DS TU P A 2
H8BA H 0.798481 0.327578 0.624667 0.108 Uiso 0.350(4) 1 d R U P A 2
H8BB H 0.684103 0.333715 0.670792 0.108 Uiso 0.350(4) 1 d R U P A 2
H8BC H 0.767416 0.350801 0.799188 0.108 Uiso 0.350(4) 1 d R U P A 2
N1 N 0.5743(3) 0.61368(19) 0.8707(4) 0.0167(8) Uani 1 1 d . . . . .
N2 N 0.5313(3) 0.6398(2) 1.0034(4) 0.0198(8) Uani 1 1 d . . . . .
N3 N 0.4393(3) 0.6156(2) 1.0150(5) 0.0284(10) Uani 1 1 d . . . . .
N4 N 0.4202(3) 0.5748(2) 0.8882(5) 0.0284(10) Uani 1 1 d . . . . .
N5 N 0.750000 0.4254(4) 0.6322(9) 0.065(2) Uani 1 2 d DS TU P . .
O1 O 0.6467(3) 0.66065(17) 0.5767(4) 0.0257(8) Uani 1 1 d . . . . .
O2 O 0.5648(3) 0.66875(16) 0.3465(4) 0.0222(7) Uani 1 1 d . . . . .
O3 O 0.4268(4) 0.750000 0.1619(7) 0.0340(12) Uani 1 2 d S T P . .
H3A H 0.404380 0.710517 0.133050 0.051 Uiso 0.5 1 d R U P . .
H3B H 0.403327 0.777821 0.091066 0.051 Uiso 0.5 1 d R U P . .
O4 O 0.750000 0.750000 0.3578(6) 0.0123(11) Uani 1 4 d S T P . .
O5 O 0.8507(3) 0.750000 0.8593(5) 0.0137(8) Uani 1 2 d S T P . .
O6 O 0.750000 0.6741(2) 1.0870(5) 0.0131(8) Uani 1 2 d S T P . .
O7 O 0.750000 0.5355(3) 0.7236(8) 0.0464(14) Uani 1 2 d DS TU P . .
Tb1 Tb 0.750000 0.65125(2) 0.80605(3) 0.01271(8) Uani 1 2 d S T P A .
Tb2 Tb 0.61123(2) 0.750000 0.14841(3) 0.01058(7) Uani 1 2 d S T P . .


_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
C1 N1 1.320(5) . ?
C1 N4 1.334(6) . ?
C1 C3 1.489(6) . ?
C2 C3 1.385(6) . ?
C2 C4 1.395(5) 5_666 ?
C2 H2 0.9300 . ?
C3 C4 1.398(5) . ?
C4 C5 1.512(6) . ?
C5 O2 1.244(5) . ?
C5 O1 1.250(5) . ?
C6A O7 1.205(9) . ?
C6A N5 1.458(9) . ?
C6A H6A 0.9300 . ?
C6A H7BC 1.297(13) 8_755 ?
C7A N5 1.430(9) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C7A H7AA 0.9600 8_755 ?
C7A H7AB 0.9600 8_755 ?
C7A H7AC 0.9600 8_755 ?
C7A H8BC 1.021(19) 8_755 ?
C8A N5 1.469(9) . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C8A H8AA 0.9600 8_755 ?
C8A H8AB 0.9600 8_755 ?
C8A H8AC 0.9600 8_755 ?
C8A H7BB 1.02(2) 8_755 ?
C6B O7 1.197(8) . ?
C6B N5 1.429(8) . ?
C6B H6B 0.9300 . ?
C7B N5 1.443(8) . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 0.9600 . ?
C7B H7BA 0.9600 8_755 ?
C7B H7BB 0.9600 8_755 ?
C7B H7BC 0.9600 8_755 ?
C8B N5 1.472(8) . ?
C8B H8BA 0.9600 . ?
C8B H8BB 0.9600 . ?
C8B H8BC 0.9600 . ?
C8B H8BA 0.9600 8_755 ?
C8B H8BB 0.9600 8_755 ?
C8B H8BC 0.9600 8_755 ?
N1 N2 1.337(5) . ?
N1 Tb1 2.497(4) . ?
N2 N3 1.309(5) . ?
N2 Tb2 2.670(4) 1_556 ?
N3 N4 1.338(5) . ?
O1 Tb1 2.347(3) . ?
O2 Tb2 2.355(3) . ?
O3 Tb2 2.447(5) . ?
O3 H3A 0.8549 . ?
O3 H3B 0.8550 . ?
O3 H3A 0.85(6) 7_575 ?
O3 H3B 0.85(9) 7_575 ?
O4 Tb2 2.527(4) . ?
O4 Tb2 2.527(4) 2_665 ?
O5 Tb1 2.375(2) . ?
O5 Tb1 2.375(2) 2_665 ?
O5 Tb2 2.445(4) 2_666 ?
O6 Tb1 2.367(4) . ?
O6 Tb2 2.410(3) 2_666 ?
O6 Tb2 2.410(3) 1_556 ?
O7 Tb1 2.346(5) . ?
Tb1 Tb1 3.8281(6) 2_665 ?
Tb1 Tb2 3.8822(3) 2_666 ?
Tb1 Tb2 3.8822(3) 1_556 ?
Tb2 Tb2 3.6782(6) 2_665 ?

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
N1 C1 N4 110.7(4) . . ?
N1 C1 C3 128.4(4) . . ?
N4 C1 C3 120.9(4) . . ?
C3 C2 C4 122.8(4) . 5_666 ?
C3 C2 H2 118.6 . . ?
C4 C2 H2 118.6 5_666 . ?
C2 C3 C4 118.9(4) . . ?
C2 C3 C1 115.8(4) . . ?
C4 C3 C1 124.9(4) . . ?
C3 C4 C2 118.4(4) . 5_666 ?
C3 C4 C5 126.6(4) . . ?
C2 C4 C5 115.0(3) 5_666 . ?
O2 C5 O1 123.6(4) . . ?
O2 C5 C4 116.7(4) . . ?
O1 C5 C4 119.7(4) . . ?
O7 C6A N5 116.0(10) . . ?
O7 C6A H6A 122.0 . . ?
N5 C6A H6A 122.0 . . ?
O7 C6A H7BC 145.5(9) . 8_755 ?
N5 C6A H7BC 91.5(7) . 8_755 ?
H6A C6A H7BC 36.8 . 8_755 ?
N5 C7A H7AA 110.4 . . ?
N5 C7A H7AB 108.6 . . ?
H7AA C7A H7AB 109.5 . . ?
N5 C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
N5 C7A H7AA 110.4(7) . 8_755 ?
H7AA C7A H7AA 56.2 . 8_755 ?
H7AB C7A H7AA 141.1 . 8_755 ?
H7AC C7A H7AA 56.3 . 8_755 ?
N5 C7A H7AB 108.6(7) . 8_755 ?
H7AA C7A H7AB 141.1 . 8_755 ?
H7AB C7A H7AB 56.3 . 8_755 ?
H7AC C7A H7AB 56.2 . 8_755 ?
H7AA C7A H7AB 109.5 8_755 8_755 ?
N5 C7A H7AC 109.469(11) . 8_755 ?
H7AA C7A H7AC 56.3 . 8_755 ?
H7AB C7A H7AC 56.2 . 8_755 ?
H7AC C7A H7AC 141.1 . 8_755 ?
H7AA C7A H7AC 109.5 8_755 8_755 ?
H7AB C7A H7AC 109.5 8_755 8_755 ?
N5 C7A H8BC 109.3(13) . 8_755 ?
H7AA C7A H8BC 15.4 . 8_755 ?
H7AB C7A H8BC 122.8 . 8_755 ?
H7AC C7A H8BC 96.3 . 8_755 ?
H7AA C7A H8BC 41.3 8_755 8_755 ?
H7AB C7A H8BC 139.0 8_755 8_755 ?
H7AC C7A H8BC 71.5 8_755 8_755 ?
N5 C8A H8AA 110.4 . . ?
N5 C8A H8AB 109.6 . . ?
H8AA C8A H8AB 109.5 . . ?
N5 C8A H8AC 108.3 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
N5 C8A H8AA 110.4(7) . 8_755 ?
H8AA C8A H8AA 71.6 . 8_755 ?
H8AB C8A H8AA 40.7 . 8_755 ?
H8AC C8A H8AA 137.8 . 8_755 ?
N5 C8A H8AB 109.65(13) . 8_755 ?
H8AA C8A H8AB 40.7 . 8_755 ?
H8AB C8A H8AB 137.8 . 8_755 ?
H8AC C8A H8AB 71.6 . 8_755 ?
H8AA C8A H8AB 109.5 8_755 8_755 ?
N5 C8A H8AC 108.3(8) . 8_755 ?
H8AA C8A H8AC 137.8 . 8_755 ?
H8AB C8A H8AC 71.6 . 8_755 ?
H8AC C8A H8AC 40.7 . 8_755 ?
H8AA C8A H8AC 109.5 8_755 8_755 ?
H8AB C8A H8AC 109.5 8_755 8_755 ?
N5 C8A H7BB 104.5(10) . 8_755 ?
H8AA C8A H7BB 61.1 . 8_755 ?
H8AB C8A H7BB 54.1 . 8_755 ?
H8AC C8A H7BB 147.0 . 8_755 ?
H8AA C8A H7BB 13.9 8_755 8_755 ?
H8AB C8A H7BB 101.0 8_755 8_755 ?
H8AC C8A H7BB 123.3 8_755 8_755 ?
O7 C6B N5 118.7(8) . . ?
O7 C6B H6B 120.6 . . ?
N5 C6B H6B 120.6 . . ?
O7 C6B H7AB 140.8(11) . 8_755 ?
N5 C6B H7AB 94.5(10) . 8_755 ?
N5 C7B H7BA 109.5 . . ?
N5 C7B H7BB 110.0 . . ?
H7BA C7B H7BB 109.5 . . ?
N5 C7B H7BC 109.0 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
N5 C7B H8AA 101.5(10) . 8_755 ?
N5 C7B H7BA 109.45(2) . 8_755 ?
H8AA C7B H7BA 115.1 8_755 8_755 ?
N5 C7B H7BB 110.0(5) . 8_755 ?
H8AA C7B H7BB 8.6 8_755 8_755 ?
N5 C7B H7BC 109.0(5) . 8_755 ?
H8AA C7B H7BC 111.9 8_755 8_755 ?
N5 C8B H8BA 109.1 . . ?
N5 C8B H8BB 109.3 . . ?
H8BA C8B H8BB 109.5 . . ?
N5 C8B H8BC 110.0 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
N5 C8B H7AA 100.6(10) . 8_755 ?
N5 C8B H8AC 83.1(12) . 8_755 ?
H7AA C8B H8AC 167.2 8_755 8_755 ?
N5 C8B H8BA 109.1(5) . 8_755 ?
H7AA C8B H8BA 144.4 8_755 8_755 ?
H8AC C8B H8BA 41.1 8_755 8_755 ?
N5 C8B H8BB 109.33(17) . 8_755 ?
H7AA C8B H8BB 77.4 8_755 8_755 ?
H8AC C8B H8BB 89.8 8_755 8_755 ?
N5 C8B H8BC 110.0(6) . 8_755 ?
H7AA C8B H8BC 39.6 8_755 8_755 ?
H8AC C8B H8BC 150.3 8_755 8_755 ?
C1 N1 N2 106.0(4) . . ?
C1 N1 Tb1 136.3(3) . . ?
N2 N1 Tb1 117.6(3) . . ?
N3 N2 N1 108.8(3) . . ?
N3 N2 Tb2 128.5(3) . 1_556 ?
N1 N2 Tb2 120.2(3) . 1_556 ?
N2 N3 N4 109.3(4) . . ?
C1 N4 N3 105.2(4) . . ?
C6B N5 C7B 118.9(7) . . ?
C7A N5 C6A 117.5(8) . . ?
C7A N5 C8A 128.3(12) . . ?
C6A N5 C8A 114.2(8) . . ?
C6B N5 C8B 115.0(7) . . ?
C7B N5 C8B 126.1(10) . . ?
C5 O1 Tb1 153.8(3) . . ?
C5 O2 Tb2 148.3(3) . . ?
Tb2 O3 H3A 109.6 . . ?
Tb2 O3 H3B 109.4 . . ?
H3A O3 H3B 104.3 . . ?
Tb2 O3 H3A 109.6(14) . 7_575 ?
H3A O3 H3A 127.0 . 7_575 ?
H3B O3 H3A 28.1 . 7_575 ?
Tb2 O3 H3B 109(2) . 7_575 ?
H3A O3 H3B 28.1 . 7_575 ?
H3B O3 H3B 78.2 . 7_575 ?
H3A O3 H3B 104.3 7_575 7_575 ?
Tb2 O4 Tb2 93.42(17) . 2_665 ?
Tb1 O5 Tb1 107.42(16) . 2_665 ?
Tb1 O5 Tb2 107.30(11) . 2_666 ?
Tb1 O5 Tb2 107.30(11) 2_665 2_666 ?
Tb1 O6 Tb2 108.73(11) . 2_666 ?
Tb1 O6 Tb2 108.73(11) . 1_556 ?
Tb2 O6 Tb2 99.50(14) 2_666 1_556 ?
C6B O7 Tb1 149.0(7) . . ?
C6A O7 Tb1 142.0(7) . . ?
O7 Tb1 O1 80.73(16) . . ?
O7 Tb1 O1 80.73(16) . 8_755 ?
O1 Tb1 O1 71.34(17) . 8_755 ?
O7 Tb1 O6 117.69(19) . . ?
O1 Tb1 O6 141.25(10) . . ?
O1 Tb1 O6 141.25(10) 8_755 . ?
O7 Tb1 O5 145.60(9) . 2_665 ?
O1 Tb1 O5 76.09(13) . 2_665 ?
O1 Tb1 O5 114.53(11) 8_755 2_665 ?
O6 Tb1 O5 70.56(12) . 2_665 ?
O7 Tb1 O5 145.60(9) . . ?
O1 Tb1 O5 114.53(11) . . ?
O1 Tb1 O5 76.09(13) 8_755 . ?
O6 Tb1 O5 70.56(12) . . ?
O5 Tb1 O5 68.40(17) 2_665 . ?
O7 Tb1 N1 77.49(10) . . ?
O1 Tb1 N1 69.65(11) . . ?
O1 Tb1 N1 137.68(12) 8_755 . ?
O6 Tb1 N1 81.03(8) . . ?
O5 Tb1 N1 70.81(12) 2_665 . ?
O5 Tb1 N1 136.00(12) . . ?
O7 Tb1 N1 77.48(10) . 8_755 ?
O1 Tb1 N1 137.68(12) . 8_755 ?
O1 Tb1 N1 69.64(11) 8_755 8_755 ?
O6 Tb1 N1 81.03(8) . 8_755 ?
O5 Tb1 N1 136.00(12) 2_665 8_755 ?
O5 Tb1 N1 70.81(12) . 8_755 ?
N1 Tb1 N1 137.58(17) . 8_755 ?
O7 Tb1 Tb1 163.08(16) . 2_665 ?
O1 Tb1 Tb1 85.55(8) . 2_665 ?
O1 Tb1 Tb1 85.55(8) 8_755 2_665 ?
O6 Tb1 Tb1 79.23(10) . 2_665 ?
O5 Tb1 Tb1 36.29(8) 2_665 2_665 ?
O5 Tb1 Tb1 36.29(8) . 2_665 ?
N1 Tb1 Tb1 106.95(9) . 2_665 ?
N1 Tb1 Tb1 106.95(9) 8_755 2_665 ?
O7 Tb1 Tb2 133.16(13) . 2_666 ?
O1 Tb1 Tb2 145.90(8) . 2_666 ?
O1 Tb1 Tb2 106.00(9) 8_755 2_666 ?
O6 Tb1 Tb2 36.00(6) . 2_666 ?
O5 Tb1 Tb2 74.55(9) 2_665 2_666 ?
O5 Tb1 Tb2 36.96(9) . 2_666 ?
N1 Tb1 Tb2 115.42(8) . 2_666 ?
N1 Tb1 Tb2 62.99(8) 8_755 2_666 ?
Tb1 Tb1 Tb2 60.460(5) 2_665 2_666 ?
O7 Tb1 Tb2 133.16(13) . 1_556 ?
O1 Tb1 Tb2 106.00(9) . 1_556 ?
O1 Tb1 Tb2 145.90(8) 8_755 1_556 ?
O6 Tb1 Tb2 36.00(6) . 1_556 ?
O5 Tb1 Tb2 36.96(9) 2_665 1_556 ?
O5 Tb1 Tb2 74.55(9) . 1_556 ?
N1 Tb1 Tb2 62.99(8) . 1_556 ?
N1 Tb1 Tb2 115.42(7) 8_755 1_556 ?
Tb1 Tb1 Tb2 60.460(5) 2_665 1_556 ?
Tb2 Tb1 Tb2 56.554(9) 2_666 1_556 ?
O2 Tb2 O2 83.93(16) 7_575 . ?
O2 Tb2 O6 86.42(12) 7_575 2_664 ?
O2 Tb2 O6 138.98(11) . 2_664 ?
O2 Tb2 O6 138.98(11) 7_575 1_554 ?
O2 Tb2 O6 86.43(12) . 1_554 ?
O6 Tb2 O6 75.30(15) 2_664 1_554 ?
O2 Tb2 O5 137.31(8) 7_575 2_664 ?
O2 Tb2 O5 137.31(8) . 2_664 ?
O6 Tb2 O5 68.68(12) 2_664 2_664 ?
O6 Tb2 O5 68.68(12) 1_554 2_664 ?
O2 Tb2 O3 72.98(12) 7_575 . ?
O2 Tb2 O3 72.98(12) . . ?
O6 Tb2 O3 140.54(8) 2_664 . ?
O6 Tb2 O3 140.54(8) 1_554 . ?
O5 Tb2 O3 104.51(16) 2_664 . ?
O2 Tb2 O4 73.31(10) 7_575 . ?
O2 Tb2 O4 73.31(10) . . ?
O6 Tb2 O4 65.73(10) 2_664 . ?
O6 Tb2 O4 65.73(10) 1_554 . ?
O5 Tb2 O4 121.39(13) 2_664 . ?
O3 Tb2 O4 134.10(15) . . ?
O2 Tb2 N2 138.11(12) 7_575 1_554 ?
O2 Tb2 N2 70.97(11) . 1_554 ?
O6 Tb2 N2 134.19(12) 2_664 1_554 ?
O6 Tb2 N2 73.70(11) 1_554 1_554 ?
O5 Tb2 N2 69.03(9) 2_664 1_554 ?
O3 Tb2 N2 67.92(10) . 1_554 ?
O4 Tb2 N2 126.65(9) . 1_554 ?
O2 Tb2 N2 70.97(11) 7_575 7_574 ?
O2 Tb2 N2 138.11(12) . 7_574 ?
O6 Tb2 N2 73.70(11) 2_664 7_574 ?
O6 Tb2 N2 134.19(12) 1_554 7_574 ?
O5 Tb2 N2 69.03(9) 2_664 7_574 ?
O3 Tb2 N2 67.92(10) . 7_574 ?
O4 Tb2 N2 126.65(9) . 7_574 ?
N2 Tb2 N2 106.33(17) 1_554 7_574 ?
O2 Tb2 Tb2 105.14(8) 7_575 2_665 ?
O2 Tb2 Tb2 105.14(8) . 2_665 ?
O6 Tb2 Tb2 40.25(7) 2_664 2_665 ?
O6 Tb2 Tb2 40.25(7) 1_554 2_665 ?
O5 Tb2 Tb2 78.10(10) 2_664 2_665 ?
O3 Tb2 Tb2 177.39(13) . 2_665 ?
O4 Tb2 Tb2 43.29(9) . 2_665 ?
N2 Tb2 Tb2 113.38(8) 1_554 2_665 ?
N2 Tb2 Tb2 113.38(8) 7_574 2_665 ?
O2 Tb2 Tb1 164.03(9) 7_575 1_554 ?
O2 Tb2 Tb1 107.58(8) . 1_554 ?
O6 Tb2 Tb1 77.63(9) 2_664 1_554 ?
O6 Tb2 Tb1 35.26(9) 1_554 1_554 ?
O5 Tb2 Tb1 35.73(5) 2_664 1_554 ?
O3 Tb2 Tb1 120.43(10) . 1_554 ?
O4 Tb2 Tb1 98.95(7) . 1_554 ?
N2 Tb2 Tb1 57.69(8) 1_554 1_554 ?
N2 Tb2 Tb1 104.76(8) 7_574 1_554 ?
Tb2 Tb2 Tb1 61.723(4) 2_665 1_554 ?
O2 Tb2 Tb1 107.58(8) 7_575 2_664 ?
O2 Tb2 Tb1 164.03(9) . 2_664 ?
O6 Tb2 Tb1 35.26(9) 2_664 2_664 ?
O6 Tb2 Tb1 77.63(9) 1_554 2_664 ?
O5 Tb2 Tb1 35.73(5) 2_664 2_664 ?
O3 Tb2 Tb1 120.43(10) . 2_664 ?
O4 Tb2 Tb1 98.95(7) . 2_664 ?
N2 Tb2 Tb1 104.76(8) 1_554 2_664 ?
N2 Tb2 Tb1 57.69(8) 7_574 2_664 ?
Tb2 Tb2 Tb1 61.723(4) 2_665 2_664 ?
Tb1 Tb2 Tb1 59.081(9) 1_554 2_664 ?

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 C2 C3 C4 0.0(7) 5_666 . . . ?
C4 C2 C3 C1 172.1(4) 5_666 . . . ?
N1 C1 C3 C2 136.8(5) . . . . ?
N4 C1 C3 C2 -45.8(6) . . . . ?
N1 C1 C3 C4 -51.5(7) . . . . ?
N4 C1 C3 C4 125.8(5) . . . . ?
C2 C3 C4 C2 0.0(7) . . . 5_666 ?
C1 C3 C4 C2 -171.4(4) . . . 5_666 ?
C2 C3 C4 C5 -177.7(4) . . . . ?
C1 C3 C4 C5 10.9(7) . . . . ?
C3 C4 C5 O2 -146.9(4) . . . . ?
C2 C4 C5 O2 35.3(6) 5_666 . . . ?
C3 C4 C5 O1 35.7(7) . . . . ?
C2 C4 C5 O1 -142.1(4) 5_666 . . . ?
N4 C1 N1 N2 -1.8(5) . . . . ?
C3 C1 N1 N2 175.8(4) . . . . ?
N4 C1 N1 Tb1 -177.3(3) . . . . ?
C3 C1 N1 Tb1 0.3(8) . . . . ?
C1 N1 N2 N3 2.0(5) . . . . ?
Tb1 N1 N2 N3 178.5(3) . . . . ?
C1 N1 N2 Tb2 -161.5(3) . . . 1_556 ?
Tb1 N1 N2 Tb2 15.0(4) . . . 1_556 ?
N1 N2 N3 N4 -1.5(5) . . . . ?
Tb2 N2 N3 N4 160.2(3) 1_556 . . . ?
N1 C1 N4 N3 0.9(6) . . . . ?
C3 C1 N4 N3 -176.9(4) . . . . ?
N2 N3 N4 C1 0.4(6) . . . . ?
O7 C6B N5 C7B 0.000(5) . . . . ?
O7 C6B N5 C8B 180.000(5) . . . . ?
O7 C6A N5 C7A 0.000(7) . . . . ?
O7 C6A N5 C8A 180.000(5) . . . . ?
O2 C5 O1 Tb1 -167.3(5) . . . . ?
C4 C5 O1 Tb1 10.0(10) . . . . ?
O1 C5 O2 Tb2 24.4(9) . . . . ?
C4 C5 O2 Tb2 -152.9(4) . . . . ?
N5 C6B O7 Tb1 180.000(4) . . . . ?
N5 C6A O7 Tb1 180.000(4) . . . . ?

_refine_diff_density_max         1.522
_refine_diff_density_min         -1.355
_refine_diff_density_rms         0.222




