# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_dpm
_database_code_depnum_ccdc_archive 'CCDC 2063236'
loop_
_audit_author_name
_audit_author_address
Ln-MOFs
;ZHEJIANG NORMAL UNIVERSITY
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H25 Dy3 N9 O20'
_chemical_formula_weight         1583.31

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.120(5)
_cell_length_b                   28.411(5)
_cell_length_c                   15.383(4)
_cell_angle_alpha                90
_cell_angle_beta                 100.982(18)
_cell_angle_gamma                90
_cell_volume                     8203(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    287
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.39

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_F_000             4260
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.795
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.767
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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  bruke
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110073
_diffrn_reflns_av_unetI/netI     0.0687
_diffrn_reflns_av_R_equivalents  0.1524
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.300
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7396
_reflns_number_gt                6038
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1318P)²] 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         7396
_refine_ls_number_parameters     360
_refine_ls_number_restraints     113
_refine_ls_R_factor_all          0.1184
_refine_ls_R_factor_gt           0.0985
_refine_ls_wR_factor_ref         0.2391
_refine_ls_wR_factor_gt          0.2263
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_restrained_S_all      1.292
_refine_ls_shift/su_max          0.011
_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
Dy1 Dy 0.5000 0.35705(3) 0.0000 0.0218(3) Uani 1 2 d S T P . .
Dy2 Dy 0.32383(2) 0.29738(2) 0.05098(4) 0.0231(2) Uani 1 1 d . . . . .
O1 O 0.2615(4) 0.3024(3) 0.1717(6) 0.036(2) Uani 1 1 d . . . . .
O2 O 0.2127(4) 0.2499(3) 0.0740(5) 0.030(2) Uani 1 1 d . . . . .
O3 O -0.0431(4) 0.2062(3) 0.0721(5) 0.0239(18) Uani 1 1 d . . . . .
O4 O -0.0856(5) 0.2148(4) 0.1936(7) 0.049(3) Uani 1 1 d . . . . .
O5 O 0.3706(4) 0.3381(3) 0.9325(5) 0.032(2) Uani 1 1 d . . . . .
O6 O 0.4389(4) 0.3697(3) 0.8511(6) 0.038(2) Uani 1 1 d . . . . .
O7 O 0.3502(4) 0.3741(3) 0.0995(5) 0.0293(19) Uani 1 1 d . U . . .
O8 O 0.4340(4) 0.4139(3) 0.0469(6) 0.041(2) Uani 1 1 d . . . . .
O9 O -0.1433(11) 0.7121(6) 0.0757(18) 0.0364(18) Uani 0.5 1 d D . P . .
O10 O -0.2227(10) 0.6620(8) 0.011(2) 0.0364(18) Uani 0.5 1 d D . P . .
N1 N 0.1816(8) 0.2997(6) 0.4714(10) 0.090(3) Uani 1 1 d . U . . .
H1A H 0.2209 0.3052 0.4536 0.108 Uiso 1 1 calc R U . . .
N2 N 0.0712(7) 0.2840(7) 0.4725(10) 0.090(3) Uani 1 1 d . . . . .
N3 N 0.1041(8) 0.2949(6) 0.5566(10) 0.090(3) Uani 1 1 d . . . . .
N4 N 0.1234(7) 0.5397(5) 0.1209(10) 0.075(4) Uani 1 1 d . U . . .
H4B H 0.1379 0.5684 0.1216 0.090 Uiso 0.5 1 calc R U P A 1
N5 N 0.0556(9) 0.5229(3) 0.1242(12) 0.100(6) Uani 0.5 1 d D U P B .
C1 C 0.1513(5) 0.2692(4) 0.1917(8) 0.026(3) Uani 1 1 d . . . . .
C2 C 0.0851(6) 0.2511(4) 0.1500(8) 0.023(3) Uani 1 1 d . . . . .
H2A H 0.0768 0.2449 0.0896 0.027 Uiso 1 1 calc R U . . .
C3 C 0.0325(6) 0.2426(5) 0.1972(9) 0.036(3) Uani 1 1 d . . . . .
C4 C 0.0436(7) 0.2531(5) 0.2878(9) 0.043(4) Uani 1 1 d . . . . .
H4A H 0.0085 0.2467 0.3204 0.052 Uiso 1 1 calc R U . . .
C5 C 0.1080(6) 0.2733(6) 0.3284(9) 0.047(4) Uani 1 1 d . . . . .
C6 C 0.1611(6) 0.2791(5) 0.2803(9) 0.040(3) Uani 1 1 d . . . . .
H6A H 0.2052 0.2903 0.3089 0.048 Uiso 1 1 calc R U . . .
C7 C 0.1208(7) 0.2844(7) 0.4218(10) 0.065(5) Uani 1 1 d . . . . .
C8 C 0.1701(8) 0.3048(7) 0.5529(10) 0.062(5) Uani 1 1 d . . . . .
C9 C 0.2213(7) 0.3215(6) 0.6293(9) 0.049(4) Uani 1 1 d . . . . .
C10 C 0.2050(7) 0.3189(7) 0.7122(10) 0.058(5) Uani 1 1 d . . . . .
H10A H 0.1603 0.3083 0.7189 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2545(6) 0.3320(5) 0.7859(9) 0.040(3) Uani 1 1 d . . . . .
H11A H 0.2415 0.3326 0.8411 0.048 Uiso 1 1 calc R U . . .
C12 C 0.3240(6) 0.3445(5) 0.7782(9) 0.039(3) Uani 1 1 d . . . . .
C13 C 0.3394(7) 0.3471(6) 0.6931(9) 0.048(4) Uani 1 1 d . . . . .
H13A H 0.3846 0.3565 0.6859 0.058 Uiso 1 1 calc R U . . .
C14 C 0.2896(7) 0.3360(7) 0.6208(9) 0.062(5) Uani 1 1 d . . . . .
H14A H 0.3010 0.3380 0.5648 0.074 Uiso 1 1 calc R U . . .
C15 C 0.2098(6) 0.2736(4) 0.1433(8) 0.029(3) Uani 1 1 d . . . . .
C16 C -0.0359(6) 0.2205(5) 0.1540(9) 0.033(3) Uani 1 1 d . U . . .
C17 C 0.3790(6) 0.3519(4) 0.8573(7) 0.023(3) Uani 1 1 d . . . . .
C18 C 0.3752(9) 0.5000 0.0812(12) 0.032(4) Uani 1 2 d S T P . .
H18A H 0.4212 0.5000 0.0697 0.039 Uiso 1 2 calc R U P . .
C19 C 0.3413(6) 0.4576(4) 0.0897(8) 0.028(3) Uani 1 1 d . U . . .
C20 C 0.2718(6) 0.4578(4) 0.1055(8) 0.030(3) Uani 1 1 d . U . . .
H20A H 0.2489 0.4296 0.1129 0.036 Uiso 1 1 calc R U . . .
C21 C 0.2374(9) 0.5000 0.1102(12) 0.035(4) Uani 1 2 d S TU P . .
C22 C 0.1607(13) 0.5000 0.1164(19) 0.075(4) Uani 1 2 d S TU P B .
C23 C 0.0556(9) 0.5229(3) 0.1242(12) 0.100(6) Uani 0.5 1 d . U P B 1
C24 C 0.0020(4) 0.5711(3) 0.1027(6) 0.046(5) Uani 0.5 1 d G U P . .
C25 C 0.0210(4) 0.6187(3) 0.1051(8) 0.046(5) Uani 0.5 1 d G U P B .
H25A H 0.0688 0.6273 0.1172 0.056 Uiso 0.5 1 calc R U P . .
C26 C -0.0318(5) 0.6534(4) 0.0895(9) 0.050(7) Uani 0.5 1 d G U P B .
H26A H -0.0192 0.6850 0.0911 0.060 Uiso 0.5 1 calc R U P . .
C27 C -0.1036(5) 0.6404(4) 0.0715(8) 0.031(6) Uani 0.5 1 d G U P B .
C28 C -0.1226(5) 0.5928(4) 0.0690(7) 0.027(5) Uani 0.5 1 d G U P B .
H28A H -0.1704 0.5842 0.0570 0.033 Uiso 0.5 1 calc R U P . .
C29 C -0.0698(4) 0.5581(3) 0.0846(7) 0.033(3) Uani 0.5 1 d G U P B .
H29A H -0.0825 0.5265 0.0829 0.039 Uiso 0.5 1 calc R U P . .
C30 C 0.3770(5) 0.4104(3) 0.0783(8) 0.033(3) Uani 1 1 d G . . B .
C31 C -0.1621(6) 0.6712(4) 0.0502(9) 0.033(3) Uani 0.5 1 d DG U P B .
O11 O 0.3638(7) 0.2203(5) 0.0738(13) 0.0364(18) Uani 0.5 1 d DG . P B 2
C32 C 0.3437(8) 0.1799(5) 0.0448(16) 0.033(3) Uani 0.5 1 d DG U P B 2
H32A H 0.3808 0.1572 0.0446 0.039 Uiso 0.5 1 d R U P B 2
O12 O 0.2807(8) 0.1658(5) 0.0161(18) 0.0364(18) Uani 0.5 1 d DG . P B 2


_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
Dy1 O8 2.251(8) 2_655 ?
Dy1 O8 2.251(8) . ?
Dy1 O3 2.342(8) 7 ?
Dy1 O3 2.342(8) 8 ?
Dy1 O6 2.393(8) 2_656 ?
Dy1 O6 2.393(8) 1_554 ?
Dy1 O5 2.552(7) 1_554 ?
Dy1 O5 2.552(7) 2_656 ?
Dy1 C17 2.874(10) 1_554 ?
Dy1 C17 2.874(10) 2_656 ?
Dy1 Dy2 3.9799(10) 2_655 ?
Dy1 Dy2 3.9800(10) . ?
Dy2 O12 2.317(10) 7 ?
Dy2 O10 2.30(2) 5_565 ?
Dy2 O11 2.325(14) . ?
Dy2 O7 2.328(8) . ?
Dy2 O2 2.340(8) 7 ?
Dy2 O1 2.395(8) . ?
Dy2 O5 2.466(8) 1_554 ?
Dy2 O3 2.505(7) 8 ?
Dy2 O9 2.514(18) 3_545 ?
Dy2 O4 2.547(10) 8 ?
Dy2 O2 2.597(7) . ?
Dy2 C16 2.889(11) 8 ?
O1 C15 1.292(13) . ?
O2 C15 1.273(14) . ?
O2 Dy2 2.340(8) 7 ?
O3 C16 1.307(14) . ?
O3 Dy1 2.342(8) 7 ?
O3 Dy2 2.505(7) 8_455 ?
O4 C16 1.232(15) . ?
O4 Dy2 2.547(10) 8_455 ?
O5 C17 1.259(13) . ?
O5 Dy2 2.466(8) 1_556 ?
O5 Dy1 2.552(7) 1_556 ?
O6 C17 1.273(13) . ?
O6 Dy1 2.393(8) 1_556 ?
O7 C30 1.222(12) . ?
O8 C30 1.278(13) . ?
O9 O11 0.274(17) 3_455 ?
O9 C32 1.038(15) 3_455 ?
O9 C31 1.257(15) . ?
O9 Dy2 2.513(18) 3_455 ?
O10 O12 0.14(2) 3_455 ?
O10 C31 1.228(15) . ?
O10 C32 1.373(15) 3_455 ?
O10 Dy2 2.30(2) 5_565 ?
N1 C8 1.32(2) . ?
N1 C7 1.337(19) . ?
N1 H1A 0.8600 . ?
N2 C7 1.34(2) . ?
N2 N3 1.363(19) . ?
N3 C8 1.30(2) . ?
N4 C22 1.342(18) . ?
N4 H4B 0.8600 . ?
N5 N5 1.300(18) 6_565 ?
N5 C23 1.300(18) 6_565 ?
N5 C24 1.705(14) . ?
C1 C2 1.402(15) . ?
C1 C6 1.370(16) . ?
C1 C15 1.463(16) . ?
C2 C3 1.369(16) . ?
C2 H2A 0.9300 . ?
C3 C4 1.401(17) . ?
C3 C16 1.487(16) . ?
C4 C5 1.394(17) . ?
C4 H4A 0.9300 . ?
C5 C6 1.375(18) . ?
C5 C7 1.45(2) . ?
C6 H6A 0.9300 . ?
C8 C9 1.46(2) . ?
C9 C14 1.398(19) . ?
C9 C10 1.37(2) . ?
C10 C11 1.382(18) . ?
C10 H10A 0.9300 . ?
C11 C12 1.401(17) . ?
C11 H11A 0.9300 . ?
C12 C13 1.398(18) . ?
C12 C17 1.465(17) . ?
C13 C14 1.357(18) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C16 Dy2 2.889(11) 8_455 ?
C17 Dy1 2.874(10) 1_556 ?
C18 C19 1.385(14) . ?
C18 C19 1.385(14) 6_565 ?
C18 H18A 0.9300 . ?
C19 C20 1.396(15) . ?
C19 C30 1.530(14) . ?
C20 C21 1.377(14) . ?
C20 H20A 0.9300 . ?
C21 C20 1.377(14) 6_565 ?
C21 C22 1.49(3) . ?
C22 N4 1.343(18) 6_565 ?
C24 C29 1.3967(19) . ?
C24 C25 1.3999(19) . ?
C25 C26 1.3976(19) . ?
C25 H25A 0.9300 . ?
C26 C27 1.3967(19) . ?
C26 H26A 0.9300 . ?
C27 C28 1.4003(19) . ?
C27 C31 1.4072(19) . ?
C27 C32 1.513(2) 3_455 ?
C28 C29 1.3980(19) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C31 C32 0.2907 3_455 ?
C31 O12 1.1304(16) 3_455 ?
C31 O11 1.501(2) 3_455 ?
O11 O9 0.27(3) 3_545 ?
O11 C32 1.2627(17) . ?
O11 C31 1.501(2) 3_545 ?
C32 C31 0.2907 3_545 ?
C32 O9 1.04(3) 3_545 ?
C32 O12 1.2660(17) . ?
C32 O10 1.37(3) 3_545 ?
C32 C27 1.513(2) 3_545 ?
C32 H32A 0.9605 . ?
O12 O10 0.14(4) 3_545 ?
O12 C31 1.1303(15) 3_545 ?
O12 Dy2 2.317(17) 7 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Dy1 O8 88.3(4) 2_655 . ?
O8 Dy1 O3 97.4(3) 2_655 7 ?
O8 Dy1 O3 166.3(3) . 7 ?
O8 Dy1 O3 166.3(3) 2_655 8 ?
O8 Dy1 O3 97.4(3) . 8 ?
O3 Dy1 O3 79.8(4) 7 8 ?
O8 Dy1 O6 89.9(3) 2_655 2_656 ?
O8 Dy1 O6 77.7(3) . 2_656 ?
O3 Dy1 O6 114.6(3) 7 2_656 ?
O3 Dy1 O6 79.3(3) 8 2_656 ?
O8 Dy1 O6 77.7(3) 2_655 1_554 ?
O8 Dy1 O6 89.9(3) . 1_554 ?
O3 Dy1 O6 79.3(3) 7 1_554 ?
O3 Dy1 O6 114.6(3) 8 1_554 ?
O6 Dy1 O6 162.7(4) 2_656 1_554 ?
O8 Dy1 O5 125.5(3) 2_655 1_554 ?
O8 Dy1 O5 73.9(3) . 1_554 ?
O3 Dy1 O5 92.7(2) 7 1_554 ?
O3 Dy1 O5 68.2(3) 8 1_554 ?
O6 Dy1 O5 132.9(3) 2_656 1_554 ?
O6 Dy1 O5 51.9(3) 1_554 1_554 ?
O8 Dy1 O5 73.9(3) 2_655 2_656 ?
O8 Dy1 O5 125.5(3) . 2_656 ?
O3 Dy1 O5 68.2(3) 7 2_656 ?
O3 Dy1 O5 92.7(2) 8 2_656 ?
O6 Dy1 O5 51.9(3) 2_656 2_656 ?
O6 Dy1 O5 132.9(3) 1_554 2_656 ?
O5 Dy1 O5 155.6(4) 1_554 2_656 ?
O8 Dy1 C17 102.2(3) 2_655 1_554 ?
O8 Dy1 C17 82.1(3) . 1_554 ?
O3 Dy1 C17 84.5(3) 7 1_554 ?
O3 Dy1 C17 91.0(3) 8 1_554 ?
O6 Dy1 C17 156.1(3) 2_656 1_554 ?
O6 Dy1 C17 26.0(3) 1_554 1_554 ?
O5 Dy1 C17 26.0(3) 1_554 1_554 ?
O5 Dy1 C17 151.3(3) 2_656 1_554 ?
O8 Dy1 C17 82.1(3) 2_655 2_656 ?
O8 Dy1 C17 102.2(3) . 2_656 ?
O3 Dy1 C17 91.0(3) 7 2_656 ?
O3 Dy1 C17 84.5(3) 8 2_656 ?
O6 Dy1 C17 26.0(3) 2_656 2_656 ?
O6 Dy1 C17 156.1(3) 1_554 2_656 ?
O5 Dy1 C17 151.3(3) 1_554 2_656 ?
O5 Dy1 C17 26.0(3) 2_656 2_656 ?
C17 Dy1 C17 174.1(5) 1_554 2_656 ?
O8 Dy1 Dy2 72.3(2) 2_655 2_655 ?
O8 Dy1 Dy2 156.3(2) . 2_655 ?
O3 Dy1 Dy2 36.16(17) 7 2_655 ?
O3 Dy1 Dy2 98.85(17) 8 2_655 ?
O6 Dy1 Dy2 88.59(19) 2_656 2_655 ?
O6 Dy1 Dy2 98.8(2) 1_554 2_655 ?
O5 Dy1 Dy2 128.40(19) 1_554 2_655 ?
O5 Dy1 Dy2 36.77(19) 2_656 2_655 ?
C17 Dy1 Dy2 114.6(2) 1_554 2_655 ?
C17 Dy1 Dy2 62.6(2) 2_656 2_655 ?
O8 Dy1 Dy2 156.3(2) 2_655 . ?
O8 Dy1 Dy2 72.3(2) . . ?
O3 Dy1 Dy2 98.85(17) 7 . ?
O3 Dy1 Dy2 36.16(17) 8 . ?
O6 Dy1 Dy2 98.8(2) 2_656 . ?
O6 Dy1 Dy2 88.59(19) 1_554 . ?
O5 Dy1 Dy2 36.77(19) 1_554 . ?
O5 Dy1 Dy2 128.41(19) 2_656 . ?
C17 Dy1 Dy2 62.6(2) 1_554 . ?
C17 Dy1 Dy2 114.6(2) 2_656 . ?
Dy2 Dy1 Dy2 129.58(3) 2_655 . ?
O12 Dy2 O10 3.5(7) 7 5_565 ?
O12 Dy2 O11 136.3(4) 7 . ?
O10 Dy2 O11 139.7(7) 5_565 . ?
O12 Dy2 O7 80.5(3) 7 . ?
O10 Dy2 O7 77.1(5) 5_565 . ?
O11 Dy2 O7 142.1(4) . . ?
O12 Dy2 O2 78.2(3) 7 7 ?
O10 Dy2 O2 81.4(7) 5_565 7 ?
O11 Dy2 O2 67.7(5) . 7 ?
O7 Dy2 O2 144.4(3) . 7 ?
O12 Dy2 O1 78.7(4) 7 . ?
O10 Dy2 O1 77.8(8) 5_565 . ?
O11 Dy2 O1 97.9(5) . . ?
O7 Dy2 O1 78.7(3) . . ?
O2 Dy2 O1 123.8(3) 7 . ?
O12 Dy2 O5 82.1(4) 7 1_554 ?
O10 Dy2 O5 81.5(8) 5_565 1_554 ?
O11 Dy2 O5 113.5(5) . 1_554 ?
O7 Dy2 O5 73.2(3) . 1_554 ?
O2 Dy2 O5 75.9(3) 7 1_554 ?
O1 Dy2 O5 148.2(3) . 1_554 ?
O12 Dy2 O3 147.6(4) 7 8 ?
O10 Dy2 O3 145.9(7) 5_565 8 ?
O11 Dy2 O3 69.2(4) . 8 ?
O7 Dy2 O3 81.0(3) . 8 ?
O2 Dy2 O3 102.7(3) 7 8 ?
O1 Dy2 O3 123.1(3) . 8 ?
O5 Dy2 O3 67.2(3) 1_554 8 ?
O12 Dy2 O9 132.2(5) 7 3_545 ?
O10 Dy2 O9 135.5(6) 5_565 3_545 ?
O11 Dy2 O9 4.7(7) . 3_545 ?
O7 Dy2 O9 145.2(5) . 3_545 ?
O2 Dy2 O9 66.3(6) 7 3_545 ?
O1 Dy2 O9 95.0(6) . 3_545 ?
O5 Dy2 O9 116.6(6) 1_554 3_545 ?
O3 Dy2 O9 73.9(5) 8 3_545 ?
O12 Dy2 O4 146.4(4) 7 8 ?
O10 Dy2 O4 143.8(7) 5_565 8 ?
O11 Dy2 O4 65.9(5) . 8 ?
O7 Dy2 O4 77.3(3) . 8 ?
O2 Dy2 O4 132.6(3) 7 8 ?
O1 Dy2 O4 72.4(3) . 8 ?
O5 Dy2 O4 114.7(3) 1_554 8 ?
O3 Dy2 O4 51.3(3) 8 8 ?
O9 Dy2 O4 68.3(6) 3_545 8 ?
O12 Dy2 O2 68.7(4) 7 . ?
O10 Dy2 O2 70.8(6) 5_565 . ?
O11 Dy2 O2 75.2(4) . . ?
O7 Dy2 O2 125.1(3) . . ?
O2 Dy2 O2 71.9(3) 7 . ?
O1 Dy2 O2 52.0(3) . . ?
O5 Dy2 O2 139.9(2) 1_554 . ?
O3 Dy2 O2 143.0(2) 8 . ?
O9 Dy2 O2 70.5(5) 3_545 . ?
O4 Dy2 O2 104.6(3) 8 . ?
O12 Dy2 C16 162.9(4) 7 8 ?
O10 Dy2 C16 159.4(6) 5_565 8 ?
O11 Dy2 C16 60.5(4) . 8 ?
O7 Dy2 C16 82.4(3) . 8 ?
O2 Dy2 C16 116.8(3) 7 8 ?
O1 Dy2 C16 97.6(3) . 8 ?
O5 Dy2 C16 93.4(3) 1_554 8 ?
O3 Dy2 C16 26.9(3) 8 8 ?
O9 Dy2 C16 64.4(5) 3_545 8 ?
O4 Dy2 C16 25.2(3) 8 8 ?
O2 Dy2 C16 122.1(3) . 8 ?
C15 O1 Dy2 99.3(7) . . ?
C15 O2 Dy2 160.0(7) . 7 ?
C15 O2 Dy2 90.3(6) . . ?
Dy2 O2 Dy2 108.1(3) 7 . ?
C16 O3 Dy1 135.5(7) . 7 ?
C16 O3 Dy2 93.2(6) . 8_455 ?
Dy1 O3 Dy2 110.4(3) 7 8_455 ?
C16 O4 Dy2 93.1(8) . 8_455 ?
C17 O5 Dy2 162.1(7) . 1_556 ?
C17 O5 Dy1 91.4(6) . 1_556 ?
Dy2 O5 Dy1 105.0(3) 1_556 1_556 ?
C17 O6 Dy1 98.6(7) . 1_556 ?
C30 O7 Dy2 141.3(8) . . ?
C30 O8 Dy1 129.5(7) . . ?
O11 O9 C32 141(6) 3_455 3_455 ?
O11 O9 C31 150(6) 3_455 . ?
C32 O9 C31 9.6(3) 3_455 . ?
O11 O9 Dy2 44(4) 3_455 3_455 ?
C32 O9 Dy2 138.4(17) 3_455 3_455 ?
C31 O9 Dy2 142.8(14) . 3_455 ?
O12 O10 C31 44(7) 3_455 . ?
O12 O10 C32 39(7) 3_455 3_455 ?
C31 O10 C32 11.1(2) . 3_455 ?
O12 O10 Dy2 96(9) 3_455 5_565 ?
C31 O10 Dy2 137.6(14) . 5_565 ?
C32 O10 Dy2 127.9(13) 3_455 5_565 ?
C8 N1 C7 107.0(13) . . ?
C8 N1 H1A 126.5 . . ?
C7 N1 H1A 126.5 . . ?
C7 N2 N3 107.5(13) . . ?
C8 N3 N2 106.5(14) . . ?
C22 N4 H4B 128.6 . . ?
N5 N5 C23 0.003(3) 6_565 6_565 ?
N5 N5 C24 143.5(6) 6_565 . ?
C23 N5 C24 143.5(6) 6_565 . ?
C2 C1 C6 118.1(10) . . ?
C2 C1 C15 120.8(10) . . ?
C6 C1 C15 121.0(10) . . ?
C3 C2 C1 120.9(11) . . ?
C3 C2 H2A 119.6 . . ?
C1 C2 H2A 119.6 . . ?
C2 C3 C4 120.1(11) . . ?
C2 C3 C16 120.7(12) . . ?
C4 C3 C16 119.2(11) . . ?
C5 C4 C3 119.2(12) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
C6 C5 C4 119.2(12) . . ?
C6 C5 C7 120.4(11) . . ?
C4 C5 C7 120.2(12) . . ?
C5 C6 C1 122.4(11) . . ?
C5 C6 H6A 118.8 . . ?
C1 C6 H6A 118.8 . . ?
N2 C7 N1 107.9(14) . . ?
N2 C7 C5 125.0(13) . . ?
N1 C7 C5 127.0(13) . . ?
N3 C8 N1 110.8(14) . . ?
N3 C8 C9 122.8(14) . . ?
N1 C8 C9 126.3(14) . . ?
C14 C9 C10 119.0(13) . . ?
C14 C9 C8 121.1(13) . . ?
C10 C9 C8 119.7(13) . . ?
C9 C10 C11 120.5(13) . . ?
C9 C10 H10A 119.8 . . ?
C11 C10 H10A 119.8 . . ?
C12 C11 C10 120.7(13) . . ?
C12 C11 H11A 119.7 . . ?
C10 C11 H11A 119.7 . . ?
C11 C12 C13 117.8(12) . . ?
C11 C12 C17 120.5(12) . . ?
C13 C12 C17 121.6(11) . . ?
C14 C13 C12 121.0(13) . . ?
C14 C13 H13A 119.5 . . ?
C12 C13 H13A 119.5 . . ?
C9 C14 C13 120.9(14) . . ?
C9 C14 H14A 119.5 . . ?
C13 C14 H14A 119.5 . . ?
O1 C15 O2 117.8(10) . . ?
O1 C15 C1 119.5(11) . . ?
O2 C15 C1 122.6(10) . . ?
O1 C15 Dy2 54.6(6) . . ?
O2 C15 Dy2 63.6(6) . . ?
C1 C15 Dy2 171.5(8) . . ?
O4 C16 O3 119.1(10) . . ?
O4 C16 C3 122.0(11) . . ?
O3 C16 C3 118.9(10) . . ?
O4 C16 Dy2 61.7(7) . 8_455 ?
O3 C16 Dy2 60.0(5) . 8_455 ?
C3 C16 Dy2 164.6(10) . 8_455 ?
O5 C17 O6 117.8(10) . . ?
O5 C17 C12 121.5(10) . . ?
O6 C17 C12 120.5(11) . . ?
O5 C17 Dy1 62.6(5) . 1_556 ?
O6 C17 Dy1 55.4(5) . 1_556 ?
C12 C17 Dy1 171.3(8) . 1_556 ?
C19 C18 C19 120.8(15) . 6_565 ?
C19 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 6_565 . ?
C20 C19 C18 119.4(11) . . ?
C20 C19 C30 118.9(10) . . ?
C18 C19 C30 121.7(10) . . ?
C19 C20 C21 119.5(11) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C20 C21 C20 121.3(15) . 6_565 ?
C20 C21 C22 119.3(8) . . ?
C20 C21 C22 119.3(8) 6_565 . ?
N4 C22 N4 114(2) . 6_565 ?
N4 C22 C21 122.8(11) . . ?
N4 C22 C21 122.8(11) 6_565 . ?
C29 C24 C25 120.0 . . ?
C29 C24 N5 111.0(6) . . ?
C25 C24 N5 128.9(6) . . ?
C26 C25 C24 120.1 . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C27 C26 C25 119.9 . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 C31 126.1 . . ?
C28 C27 C31 113.8 . . ?
C26 C27 C32 115.9 . 3_455 ?
C28 C27 C32 123.6 . 3_455 ?
C31 C27 C32 10.7 . 3_455 ?
C29 C28 C27 120.1 . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C24 C29 C28 119.9 . . ?
C24 C29 H29A 120.1 . . ?
C28 C29 H29A 120.1 . . ?
O7 C30 O8 126.7(10) . . ?
O7 C30 C19 119.3(9) . . ?
O8 C30 C19 113.9(9) . . ?
C32 C31 O12 111.5 3_455 3_455 ?
C32 C31 O10 114.3(14) 3_455 . ?
O12 C31 O10 5.0(11) 3_455 . ?
C32 C31 O9 36.6(11) 3_455 . ?
O12 C31 O9 117.6(9) 3_455 . ?
O10 C31 O9 122.4(15) . . ?
C32 C31 C27 105.8 3_455 . ?
O12 C31 C27 132.8 3_455 . ?
O10 C31 C27 128.0(11) . . ?
O9 C31 C27 109.6(9) . . ?
C32 C31 O11 31.6 3_455 3_455 ?
O12 C31 O11 118.9 3_455 3_455 ?
O10 C31 O11 123.5(11) . 3_455 ?
O9 C31 O11 5.2(11) . 3_455 ?
C27 C31 O11 108.1 . 3_455 ?
O9 O11 C32 31(8) 3_545 . ?
O9 O11 C31 24(8) 3_545 3_545 ?
C32 O11 C31 6.9 . 3_545 ?
O9 O11 Dy2 131(7) 3_545 . ?
C32 O11 Dy2 137.1(3) . . ?
C31 O11 Dy2 139.1(3) 3_545 . ?
C31 C32 O9 134(2) 3_545 3_545 ?
C31 C32 O11 141.4 3_545 . ?
O9 C32 O11 8(2) 3_545 . ?
C31 C32 O12 56.2 3_545 . ?
O9 C32 O12 124.6(17) 3_545 . ?
O11 C32 O12 128.1 . . ?
C31 C32 O10 55(2) 3_545 3_545 ?
O9 C32 O10 129(3) 3_545 3_545 ?
O11 C32 O10 131.9(14) . 3_545 ?
O12 C32 O10 4.0(16) . 3_545 ?
C31 C32 C27 63.5 3_545 3_545 ?
O9 C32 C27 116.1(19) 3_545 3_545 ?
O11 C32 C27 115.8 . 3_545 ?
O12 C32 C27 113.6 . 3_545 ?
O10 C32 C27 110.3(15) 3_545 3_545 ?
C31 C32 H32A 75.3 3_545 . ?
O9 C32 H32A 118.7 3_545 . ?
O11 C32 H32A 115.8 . . ?
O12 C32 H32A 116.2 . . ?
O10 C32 H32A 112.3 3_545 . ?
C27 C32 H32A 17.6 3_545 . ?
O10 O12 C31 131(10) 3_545 3_545 ?
O10 O12 C32 137(10) 3_545 . ?
C31 O12 C32 12.3 3_545 . ?
O10 O12 Dy2 81(10) 3_545 7 ?
C31 O12 Dy2 145.3(3) 3_545 7 ?
C32 O12 Dy2 134.0(4) . 7 ?

_refine_diff_density_max         4.100
_refine_diff_density_min         -1.585
_refine_diff_density_rms         0.266



####################################################################### 
# 
# 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_dpm_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2063239'
loop_
_audit_author_name
_audit_author_address
Ln-MOFs
;ZHEJIANG NORMAL UNIVERSITY
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H25 N9 O20 Tb3'
_chemical_formula_weight         1572.60

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/m'

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

_cell_length_a                   19.173(3)
_cell_length_b                   28.476(3)
_cell_length_c                   15.403(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.962(11)
_cell_angle_gamma                90.00
_cell_volume                     8255.7(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    287
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.39

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4248
_exptl_absorpt_coefficient_mu    2.632
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5827
_exptl_absorpt_correction_T_max  0.7606
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  bruke
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            121194
_diffrn_reflns_av_R_equivalents  0.2065
_diffrn_reflns_av_sigmaI/netI    0.0801
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.30
_diffrn_reflns_theta_max         24.99
_reflns_number_total             7432
_reflns_number_gt                6162
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2118P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7432
_refine_ls_number_parameters     348
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0966
_refine_ls_wR_factor_ref         0.2860
_refine_ls_wR_factor_gt          0.2632
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.003
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.5000 0.35765(3) 0.0000 0.0181(3) Uani 1 2 d S . .
Tb2 Tb 0.32391(3) 0.29719(2) 0.05156(4) 0.0178(3) Uani 1 1 d . . .
O1 O 0.2609(5) 0.3024(3) 0.1738(6) 0.030(2) Uani 1 1 d . . .
O2 O 0.2125(5) 0.2496(3) 0.0742(6) 0.027(2) Uani 1 1 d . . .
O3 O -0.0426(5) 0.2057(3) 0.0732(6) 0.022(2) Uani 1 1 d . . .
O4 O -0.0854(5) 0.2147(4) 0.1950(7) 0.041(3) Uani 1 1 d . . .
O5 O 0.3702(5) 0.3391(3) 0.9319(6) 0.028(2) Uani 1 1 d . . .
O6 O 0.4382(5) 0.3704(4) 0.8500(7) 0.037(3) Uani 1 1 d . . .
O7 O 0.3490(5) 0.3741(3) 0.1001(6) 0.030(2) Uani 1 1 d U . .
O8 O 0.4339(4) 0.4141(3) 0.0506(7) 0.035(2) Uani 1 1 d . . .
O9 O -0.1421(13) 0.7119(7) 0.0769(18) 0.031(2) Uani 0.50 1 d PD . .
O10 O -0.2219(11) 0.6611(9) 0.010(2) 0.031(2) Uani 0.50 1 d PD . .
N1 N 0.1817(8) 0.2998(9) 0.4702(10) 0.099(4) Uani 1 1 d . . .
H1A H 0.2200 0.3063 0.4514 0.119 Uiso 1 1 calc R . .
N2 N 0.0719(8) 0.2827(9) 0.4746(10) 0.099(4) Uani 1 1 d . . .
N3 N 0.1029(8) 0.2964(8) 0.5567(10) 0.099(4) Uani 1 1 d . . .
N4 N 0.1234(9) 0.5395(7) 0.1207(12) 0.076(4) Uani 1 1 d U . .
H4B H 0.1375 0.5682 0.1192 0.091 Uiso 0.50 1 calc PR A 1
N5 N 0.0564(13) 0.5230(3) 0.1251(16) 0.110(8) Uani 0.50 1 d PDU . .
C1 C 0.1502(6) 0.2685(5) 0.1916(9) 0.024(3) Uani 1 1 d . . .
C2 C 0.0853(6) 0.2502(4) 0.1500(7) 0.012(2) Uani 1 1 d . . .
H2A H 0.0777 0.2431 0.0900 0.014 Uiso 1 1 calc R . .
C3 C 0.0325(7) 0.2425(5) 0.1974(10) 0.033(4) Uani 1 1 d . . .
C4 C 0.0445(8) 0.2527(5) 0.2876(9) 0.033(4) Uani 1 1 d . . .
H4A H 0.0095 0.2462 0.3203 0.040 Uiso 1 1 calc R . .
C5 C 0.1078(10) 0.2721(12) 0.3280(12) 0.099(4) Uani 1 1 d . . .
C6 C 0.1610(8) 0.2788(5) 0.2818(10) 0.035(4) Uani 1 1 d . . .
H6A H 0.2047 0.2902 0.3105 0.042 Uiso 1 1 calc R . .
C7 C 0.1210(9) 0.2832(8) 0.4237(11) 0.059(6) Uani 1 1 d . . .
C8 C 0.1699(10) 0.3039(8) 0.5518(12) 0.062(6) Uani 1 1 d . . .
C9 C 0.2224(8) 0.3223(7) 0.6296(10) 0.046(4) Uani 1 1 d . . .
C10 C 0.2044(8) 0.3199(8) 0.7126(10) 0.053(5) Uani 1 1 d . . .
H10A H 0.1596 0.3096 0.7190 0.063 Uiso 1 1 calc R . .
C11 C 0.2552(7) 0.3332(6) 0.7869(9) 0.036(4) Uani 1 1 d . . .
H11A H 0.2424 0.3342 0.8422 0.043 Uiso 1 1 calc R . .
C12 C 0.3237(7) 0.3448(5) 0.7792(9) 0.032(3) Uani 1 1 d . . .
C13 C 0.3410(8) 0.3471(6) 0.6942(9) 0.041(4) Uani 1 1 d . . .
H13A H 0.3865 0.3556 0.6877 0.049 Uiso 1 1 calc R . .
C14 C 0.2897(8) 0.3367(8) 0.6206(11) 0.064(6) Uani 1 1 d . . .
H14A H 0.3005 0.3393 0.5645 0.077 Uiso 1 1 calc R . .
C15 C 0.2111(7) 0.2732(5) 0.1458(9) 0.025(3) Uani 1 1 d . . .
C16 C -0.0349(7) 0.2191(5) 0.1546(9) 0.025(3) Uani 1 1 d U . .
C17 C 0.3793(7) 0.3531(5) 0.8580(8) 0.024(3) Uani 1 1 d . . .
C18 C 0.3739(10) 0.5000 0.0838(14) 0.035(5) Uani 1 2 d S . .
H18A H 0.4198 0.5000 0.0722 0.042 Uiso 1 2 calc SR . .
C19 C 0.3400(7) 0.4576(5) 0.0923(9) 0.024(2) Uani 1 1 d U . .
C20 C 0.2720(7) 0.4575(5) 0.1063(9) 0.025(3) Uani 1 1 d U . .
H20A H 0.2494 0.4292 0.1130 0.030 Uiso 1 1 calc R . .
C21 C 0.2359(10) 0.5000 0.1106(13) 0.025(4) Uani 1 2 d SU . .
C22 C 0.1612(16) 0.5000 0.119(2) 0.076(4) Uani 1 2 d SU . .
C23 C 0.0564(13) 0.5230(3) 0.1251(16) 0.110(8) Uani 0.50 1 d PU . 1
C24 C 0.0019(4) 0.5718(3) 0.1019(6) 0.024(2) Uani 0.50 1 d PGU . .
C25 C 0.0210(5) 0.6195(3) 0.1042(8) 0.024(2) Uani 0.50 1 d PGU . .
H25A H 0.0687 0.6280 0.1162 0.029 Uiso 0.50 1 calc PR . .
C26 C -0.0317(6) 0.6542(4) 0.0886(9) 0.033(7) Uani 0.50 1 d PGU . .
H26A H -0.0190 0.6857 0.0901 0.039 Uiso 0.50 1 calc PR . .
C27 C -0.1036(6) 0.6413(4) 0.0706(8) 0.028(6) Uani 0.50 1 d PGU . .
C28 C -0.1227(6) 0.5936(4) 0.0683(8) 0.023(6) Uani 0.50 1 d PGU . .
H28A H -0.1704 0.5851 0.0564 0.028 Uiso 0.50 1 calc PR . .
C29 C -0.0699(5) 0.5589(3) 0.0839(7) 0.028(3) Uani 0.50 1 d PGU . .
H29A H -0.0826 0.5273 0.0823 0.034 Uiso 0.50 1 calc PR . .
C30 C 0.3769(6) 0.4105(4) 0.0775(9) 0.029(3) Uani 1 1 d G . .
C31 C -0.1620(7) 0.6721(5) 0.0493(9) 0.028(3) Uani 0.50 1 d PGDU . .
O11 O 0.3633(8) 0.2203(5) 0.0734(14) 0.031(2) Uani 0.50 1 d PGD . 2
C32 C 0.3430(9) 0.1799(6) 0.0445(16) 0.028(3) Uani 0.50 1 d PGDU . 2
H32A H 0.3802 0.1572 0.0443 0.034 Uiso 0.50 1 d PRD . 2
O12 O 0.2800(9) 0.1658(6) 0.0159(18) 0.031(2) Uani 0.50 1 d PGD . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O8 2.275(9) . ?
Tb1 O8 2.275(9) 2_655 ?
Tb1 O3 2.354(9) 7 ?
Tb1 O3 2.354(9) 8 ?
Tb1 O6 2.414(10) 2_656 ?
Tb1 O6 2.414(10) 1_554 ?
Tb1 O5 2.565(9) 2_656 ?
Tb1 O5 2.565(9) 1_554 ?
Tb1 C17 2.869(13) 2_656 ?
Tb1 C17 2.869(13) 1_554 ?
Tb1 Tb2 4.0016(8) 2_655 ?
Tb1 Tb2 4.0016(8) . ?
Tb2 O12 2.317(11) 7 ?
Tb2 O11 2.320(15) . ?
Tb2 O10 2.33(2) 5_565 ?
Tb2 O7 2.335(9) . ?
Tb2 O2 2.346(9) 7 ?
Tb2 O1 2.428(9) . ?
Tb2 O5 2.496(9) 1_554 ?
Tb2 O3 2.519(9) 8 ?
Tb2 O9 2.53(2) 3_545 ?
Tb2 O4 2.561(10) 8 ?
Tb2 O2 2.609(8) . ?
Tb2 C16 2.904(13) 8 ?
O1 C15 1.278(16) . ?
O2 C15 1.295(15) . ?
O2 Tb2 2.346(9) 7 ?
O3 C16 1.292(15) . ?
O3 Tb1 2.354(9) 7 ?
O3 Tb2 2.519(9) 8_455 ?
O4 C16 1.253(16) . ?
O4 Tb2 2.561(10) 8_455 ?
O5 C17 1.250(14) . ?
O5 Tb2 2.496(9) 1_556 ?
O5 Tb1 2.565(9) 1_556 ?
O6 C17 1.260(15) . ?
O6 Tb1 2.414(10) 1_556 ?
O7 C30 1.247(14) . ?
O8 C30 1.245(14) . ?
O9 O11 0.270(19) 3_455 ?
O9 C32 1.051(16) 3_455 ?
O9 C31 1.244(15) . ?
O9 Tb2 2.53(2) 3_455 ?
O10 O12 0.16(2) 3_455 ?
O10 C31 1.231(16) . ?
O10 C32 1.366(16) 3_455 ?
O10 Tb2 2.33(2) 5_565 ?
N1 C8 1.32(2) . ?
N1 C7 1.33(2) . ?
N1 H1A 0.8600 . ?
N2 C7 1.33(2) . ?
N2 N3 1.348(19) . ?
N3 C8 1.32(2) . ?
N4 C22 1.34(2) . ?
N4 H4B 0.8600 . ?
N5 N5 1.313(19) 6_565 ?
N5 C23 1.313(19) 6_565 ?
N5 C24 1.733(18) . ?
C1 C2 1.387(17) . ?
C1 C6 1.396(19) . ?
C1 C15 1.482(16) . ?
C2 C3 1.374(17) . ?
C2 H2A 0.9300 . ?
C3 C4 1.395(19) . ?
C3 C16 1.491(18) . ?
C4 C5 1.37(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.36(2) . ?
C5 C7 1.48(2) . ?
C6 H6A 0.9300 . ?
C8 C9 1.50(2) . ?
C9 C10 1.39(2) . ?
C9 C14 1.38(2) . ?
C10 C11 1.41(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.38(2) . ?
C11 H11A 0.9300 . ?
C12 C13 1.412(19) . ?
C12 C17 1.473(19) . ?
C13 C14 1.38(2) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C16 Tb2 2.904(13) 8_455 ?
C17 Tb1 2.869(13) 1_556 ?
C18 C19 1.389(16) . ?
C18 C19 1.389(16) 6_565 ?
C18 H18A 0.9300 . ?
C19 C20 1.362(17) . ?
C19 C30 1.552(16) . ?
C20 C21 1.402(16) . ?
C20 H20A 0.9300 . ?
C21 C20 1.402(16) 6_565 ?
C21 C22 1.46(4) . ?
C22 N4 1.34(2) 6_565 ?
C24 C29 1.402(2) . ?
C24 C25 1.404(2) . ?
C25 C26 1.402(2) . ?
C25 H25A 0.9300 . ?
C26 C27 1.402(2) . ?
C26 H26A 0.9300 . ?
C27 C28 1.405(2) . ?
C27 C31 1.412(2) . ?
C27 C32 1.504(2) 3_455 ?
C28 C29 1.403(2) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C31 C32 0.2595 3_455 ?
C31 O12 1.1470(18) 3_455 ?
C31 O11 1.479(2) 3_455 ?
O11 O9 0.27(3) 3_545 ?
O11 C32 1.2665(19) . ?
O11 C31 1.479(2) 3_545 ?
C32 C31 0.2595 3_545 ?
C32 O9 1.05(3) 3_545 ?
C32 O12 1.2705(19) . ?
C32 O10 1.37(3) 3_545 ?
C32 C27 1.504(2) 3_545 ?
C32 H32A 0.9637 . ?
O12 O10 0.16(4) 3_545 ?
O12 C31 1.1470(17) 3_545 ?
O12 Tb2 2.317(19) 7 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Tb1 O8 90.0(5) . 2_655 ?
O8 Tb1 O3 166.5(3) . 7 ?
O8 Tb1 O3 96.4(3) 2_655 7 ?
O8 Tb1 O3 96.4(3) . 8 ?
O8 Tb1 O3 166.5(3) 2_655 8 ?
O3 Tb1 O3 79.9(4) 7 8 ?
O8 Tb1 O6 76.7(3) . 2_656 ?
O8 Tb1 O6 91.0(4) 2_655 2_656 ?
O3 Tb1 O6 114.9(3) 7 2_656 ?
O3 Tb1 O6 79.0(3) 8 2_656 ?
O8 Tb1 O6 91.0(4) . 1_554 ?
O8 Tb1 O6 76.7(3) 2_655 1_554 ?
O3 Tb1 O6 79.0(3) 7 1_554 ?
O3 Tb1 O6 114.9(3) 8 1_554 ?
O6 Tb1 O6 162.7(5) 2_656 1_554 ?
O8 Tb1 O5 124.5(3) . 2_656 ?
O8 Tb1 O5 74.1(3) 2_655 2_656 ?
O3 Tb1 O5 68.9(3) 7 2_656 ?
O3 Tb1 O5 92.5(3) 8 2_656 ?
O6 Tb1 O5 51.6(3) 2_656 2_656 ?
O6 Tb1 O5 133.1(3) 1_554 2_656 ?
O8 Tb1 O5 74.1(3) . 1_554 ?
O8 Tb1 O5 124.5(3) 2_655 1_554 ?
O3 Tb1 O5 92.5(3) 7 1_554 ?
O3 Tb1 O5 68.9(3) 8 1_554 ?
O6 Tb1 O5 133.1(3) 2_656 1_554 ?
O6 Tb1 O5 51.6(3) 1_554 1_554 ?
O5 Tb1 O5 156.2(4) 2_656 1_554 ?
O8 Tb1 C17 101.1(3) . 2_656 ?
O8 Tb1 C17 82.7(4) 2_655 2_656 ?
O3 Tb1 C17 91.6(3) 7 2_656 ?
O3 Tb1 C17 84.4(4) 8 2_656 ?
O6 Tb1 C17 25.8(3) 2_656 2_656 ?
O6 Tb1 C17 156.1(3) 1_554 2_656 ?
O5 Tb1 C17 25.8(3) 2_656 2_656 ?
O5 Tb1 C17 151.8(3) 1_554 2_656 ?
O8 Tb1 C17 82.7(4) . 1_554 ?
O8 Tb1 C17 101.1(3) 2_655 1_554 ?
O3 Tb1 C17 84.4(4) 7 1_554 ?
O3 Tb1 C17 91.6(3) 8 1_554 ?
O6 Tb1 C17 156.1(3) 2_656 1_554 ?
O6 Tb1 C17 25.8(3) 1_554 1_554 ?
O5 Tb1 C17 151.8(3) 2_656 1_554 ?
O5 Tb1 C17 25.8(3) 1_554 1_554 ?
C17 Tb1 C17 174.8(6) 2_656 1_554 ?
O8 Tb1 Tb2 156.6(2) . 2_655 ?
O8 Tb1 Tb2 72.0(2) 2_655 2_655 ?
O3 Tb1 Tb2 36.2(2) 7 2_655 ?
O3 Tb1 Tb2 98.5(2) 8 2_655 ?
O6 Tb1 Tb2 88.6(2) 2_656 2_655 ?
O6 Tb1 Tb2 98.8(2) 1_554 2_655 ?
O5 Tb1 Tb2 37.1(2) 2_656 2_655 ?
O5 Tb1 Tb2 128.3(2) 1_554 2_655 ?
C17 Tb1 Tb2 62.8(2) 2_656 2_655 ?
C17 Tb1 Tb2 114.7(3) 1_554 2_655 ?
O8 Tb1 Tb2 72.0(2) . . ?
O8 Tb1 Tb2 156.6(2) 2_655 . ?
O3 Tb1 Tb2 98.5(2) 7 . ?
O3 Tb1 Tb2 36.2(2) 8 . ?
O6 Tb1 Tb2 98.8(2) 2_656 . ?
O6 Tb1 Tb2 88.6(2) 1_554 . ?
O5 Tb1 Tb2 128.3(2) 2_656 . ?
O5 Tb1 Tb2 37.1(2) 1_554 . ?
C17 Tb1 Tb2 114.7(3) 2_656 . ?
C17 Tb1 Tb2 62.8(2) 1_554 . ?
Tb2 Tb1 Tb2 129.03(3) 2_655 . ?
O12 Tb2 O11 136.3(4) 7 . ?
O12 Tb2 O10 3.9(7) 7 5_565 ?
O11 Tb2 O10 139.9(7) . 5_565 ?
O12 Tb2 O7 79.9(3) 7 . ?
O11 Tb2 O7 142.9(5) . . ?
O10 Tb2 O7 76.0(6) 5_565 . ?
O12 Tb2 O2 78.0(3) 7 7 ?
O11 Tb2 O2 67.7(5) . 7 ?
O10 Tb2 O2 81.8(7) 5_565 7 ?
O7 Tb2 O2 143.9(3) . 7 ?
O12 Tb2 O1 78.9(4) 7 . ?
O11 Tb2 O1 98.1(5) . . ?
O10 Tb2 O1 77.5(8) 5_565 . ?
O7 Tb2 O1 78.3(3) . . ?
O2 Tb2 O1 124.2(3) 7 . ?
O12 Tb2 O5 81.2(4) 7 1_554 ?
O11 Tb2 O5 114.0(5) . 1_554 ?
O10 Tb2 O5 81.0(8) 5_565 1_554 ?
O7 Tb2 O5 73.0(3) . 1_554 ?
O2 Tb2 O5 75.7(3) 7 1_554 ?
O1 Tb2 O5 147.5(3) . 1_554 ?
O12 Tb2 O3 147.1(4) 7 8 ?
O11 Tb2 O3 69.8(4) . 8 ?
O10 Tb2 O3 145.4(7) 5_565 8 ?
O7 Tb2 O3 81.2(3) . 8 ?
O2 Tb2 O3 103.0(3) 7 8 ?
O1 Tb2 O3 122.9(3) . 8 ?
O5 Tb2 O3 67.5(3) 1_554 8 ?
O12 Tb2 O9 132.9(6) 7 3_545 ?
O11 Tb2 O9 4.1(8) . 3_545 ?
O10 Tb2 O9 136.4(7) 5_565 3_545 ?
O7 Tb2 O9 145.2(6) . 3_545 ?
O2 Tb2 O9 67.0(6) 7 3_545 ?
O1 Tb2 O9 95.2(6) . 3_545 ?
O5 Tb2 O9 117.1(6) 1_554 3_545 ?
O3 Tb2 O9 73.9(6) 8 3_545 ?
O12 Tb2 O4 146.3(4) 7 8 ?
O11 Tb2 O4 66.5(5) . 8 ?
O10 Tb2 O4 143.0(8) 5_565 8 ?
O7 Tb2 O4 77.4(4) . 8 ?
O2 Tb2 O4 133.2(3) 7 8 ?
O1 Tb2 O4 72.3(3) . 8 ?
O5 Tb2 O4 114.9(3) 1_554 8 ?
O3 Tb2 O4 51.3(3) 8 8 ?
O9 Tb2 O4 68.1(6) 3_545 8 ?
O12 Tb2 O2 68.9(4) 7 . ?
O11 Tb2 O2 75.1(4) . . ?
O10 Tb2 O2 71.0(7) 5_565 . ?
O7 Tb2 O2 124.6(3) . . ?
O2 Tb2 O2 72.1(3) 7 . ?
O1 Tb2 O2 52.2(3) . . ?
O5 Tb2 O2 139.7(3) 1_554 . ?
O3 Tb2 O2 143.4(3) 8 . ?
O9 Tb2 O2 70.9(6) 3_545 . ?
O4 Tb2 O2 104.8(3) 8 . ?
O12 Tb2 C16 161.9(4) 7 8 ?
O11 Tb2 C16 61.7(5) . 8 ?
O10 Tb2 C16 158.0(6) 5_565 8 ?
O7 Tb2 C16 82.0(4) . 8 ?
O2 Tb2 C16 117.4(4) 7 8 ?
O1 Tb2 C16 97.8(4) . 8 ?
O5 Tb2 C16 93.1(3) 1_554 8 ?
O3 Tb2 C16 26.4(3) 8 8 ?
O9 Tb2 C16 64.9(6) 3_545 8 ?
O4 Tb2 C16 25.5(3) 8 8 ?
O2 Tb2 C16 123.1(3) . 8 ?
C15 O1 Tb2 98.5(7) . . ?
C15 O2 Tb2 161.1(8) . 7 ?
C15 O2 Tb2 89.7(7) . . ?
Tb2 O2 Tb2 107.9(3) 7 . ?
C16 O3 Tb1 134.8(9) . 7 ?
C16 O3 Tb2 93.7(7) . 8_455 ?
Tb1 O3 Tb2 110.4(3) 7 8_455 ?
C16 O4 Tb2 92.7(8) . 8_455 ?
C17 O5 Tb2 162.9(9) . 1_556 ?
C17 O5 Tb1 90.8(7) . 1_556 ?
Tb2 O5 Tb1 104.5(3) 1_556 1_556 ?
C17 O6 Tb1 97.7(8) . 1_556 ?
C30 O7 Tb2 139.9(9) . . ?
C30 O8 Tb1 129.6(8) . . ?
O11 O9 C32 139(6) 3_455 3_455 ?
O11 O9 C31 147(6) 3_455 . ?
C32 O9 C31 8.7(2) 3_455 . ?
O11 O9 Tb2 38(5) 3_455 3_455 ?
C32 O9 Tb2 136.2(19) 3_455 3_455 ?
C31 O9 Tb2 140.3(16) . 3_455 ?
O12 O10 C31 55(6) 3_455 . ?
O12 O10 C32 51(6) 3_455 3_455 ?
C31 O10 C32 9.8(2) . 3_455 ?
O12 O10 Tb2 83(8) 3_455 5_565 ?
C31 O10 Tb2 134.6(16) . 5_565 ?
C32 O10 Tb2 126.2(14) 3_455 5_565 ?
C8 N1 C7 104.6(14) . . ?
C8 N1 H1A 127.7 . . ?
C7 N1 H1A 127.7 . . ?
C7 N2 N3 108.2(14) . . ?
C8 N3 N2 104.8(14) . . ?
C22 N4 H4B 128.5 . . ?
N5 N5 C23 0(2) 6_565 6_565 ?
N5 N5 C24 143.2(7) 6_565 . ?
C23 N5 C24 143.2(7) 6_565 . ?
C2 C1 C6 119.3(11) . . ?
C2 C1 C15 122.1(11) . . ?
C6 C1 C15 118.3(12) . . ?
C3 C2 C1 120.1(11) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 119.8(12) . . ?
C2 C3 C16 120.1(12) . . ?
C4 C3 C16 119.9(12) . . ?
C5 C4 C3 120.0(13) . . ?
C5 C4 H4A 120.0 . . ?
C3 C4 H4A 120.0 . . ?
C6 C5 C4 120.3(15) . . ?
C6 C5 C7 119.0(15) . . ?
C4 C5 C7 120.5(14) . . ?
C5 C6 C1 120.4(14) . . ?
C5 C6 H6A 119.8 . . ?
C1 C6 H6A 119.8 . . ?
N2 C7 N1 109.2(14) . . ?
N2 C7 C5 125.1(15) . . ?
N1 C7 C5 125.4(14) . . ?
N3 C8 N1 112.6(16) . . ?
N3 C8 C9 121.6(15) . . ?
N1 C8 C9 125.2(16) . . ?
C10 C9 C14 120.4(15) . . ?
C10 C9 C8 118.0(15) . . ?
C14 C9 C8 121.3(14) . . ?
C9 C10 C11 118.8(14) . . ?
C9 C10 H10A 120.6 . . ?
C11 C10 H10A 120.6 . . ?
C12 C11 C10 121.1(13) . . ?
C12 C11 H11A 119.4 . . ?
C10 C11 H11A 119.4 . . ?
C11 C12 C13 119.0(14) . . ?
C11 C12 C17 121.3(12) . . ?
C13 C12 C17 119.7(12) . . ?
C14 C13 C12 119.6(14) . . ?
C14 C13 H13A 120.2 . . ?
C12 C13 H13A 120.2 . . ?
C13 C14 C9 120.8(15) . . ?
C13 C14 H14A 119.6 . . ?
C9 C14 H14A 119.6 . . ?
O1 C15 O2 119.3(11) . . ?
O1 C15 C1 120.2(11) . . ?
O2 C15 C1 120.3(11) . . ?
O1 C15 Tb2 55.7(6) . . ?
O2 C15 Tb2 63.8(6) . . ?
C1 C15 Tb2 171.3(10) . . ?
O4 C16 O3 119.7(11) . . ?
O4 C16 C3 120.8(12) . . ?
O3 C16 C3 119.4(11) . . ?
O4 C16 Tb2 61.8(7) . 8_455 ?
O3 C16 Tb2 60.0(6) . 8_455 ?
C3 C16 Tb2 162.2(11) . 8_455 ?
O5 C17 O6 119.7(12) . . ?
O5 C17 C12 119.7(11) . . ?
O6 C17 C12 120.3(11) . . ?
O5 C17 Tb1 63.3(7) . 1_556 ?
O6 C17 Tb1 56.5(7) . 1_556 ?
C12 C17 Tb1 170.9(10) . 1_556 ?
C19 C18 C19 120.7(17) . 6_565 ?
C19 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 6_565 . ?
C20 C19 C18 119.8(13) . . ?
C20 C19 C30 119.9(11) . . ?
C18 C19 C30 120.1(11) . . ?
C19 C20 C21 120.1(13) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C20 C21 C20 119.5(16) . 6_565 ?
C20 C21 C22 120.3(8) . . ?
C20 C21 C22 120.3(8) 6_565 . ?
N4 C22 N4 114(3) 6_565 . ?
N4 C22 C21 122.9(14) 6_565 . ?
N4 C22 C21 122.9(14) . . ?
C29 C24 C25 120.0 . . ?
C29 C24 N5 111.2(7) . . ?
C25 C24 N5 128.6(7) . . ?
C26 C25 C24 120.1 . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C27 C26 C25 119.9 . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 C31 126.2 . . ?
C28 C27 C31 113.8 . . ?
C26 C27 C32 117.0 . 3_455 ?
C28 C27 C32 122.6 . 3_455 ?
C31 C27 C32 9.5 . 3_455 ?
C29 C28 C27 120.1 . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C24 C29 C28 119.9 . . ?
C24 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
O7 C30 O8 127.7(11) . . ?
O7 C30 C19 116.5(10) . . ?
O8 C30 C19 115.6(10) . . ?
C32 C31 O12 112.9 3_455 3_455 ?
C32 C31 O10 116.3(15) 3_455 . ?
O12 C31 O10 6.6(12) 3_455 . ?
C32 C31 O9 37.8(12) 3_455 . ?
O12 C31 O9 120.2(11) 3_455 . ?
O10 C31 O9 126.6(18) . . ?
C32 C31 C27 106.0 3_455 . ?
O12 C31 C27 131.8 3_455 . ?
O10 C31 C27 125.5(12) . . ?
O9 C31 C27 108.0(11) . . ?
C32 C31 O11 32.1 3_455 3_455 ?
O12 C31 O11 120.1 3_455 3_455 ?
O10 C31 O11 126.1(12) . 3_455 ?
O9 C31 O11 5.6(12) . 3_455 ?
C27 C31 O11 108.1 . 3_455 ?
O9 O11 C32 33(9) 3_545 . ?
O9 O11 C31 27(9) 3_545 3_545 ?
C32 O11 C31 6.3 . 3_545 ?
O9 O11 Tb2 137(8) 3_545 . ?
C32 O11 Tb2 137.4(3) . . ?
C31 O11 Tb2 139.2(3) 3_545 . ?
C31 C32 O9 134(2) 3_545 3_545 ?
C31 C32 O11 141.6 3_545 . ?
O9 C32 O11 8(2) 3_545 . ?
C31 C32 O12 56.3 3_545 . ?
O9 C32 O12 126(2) 3_545 . ?
O11 C32 O12 128.1 . . ?
C31 C32 O10 54(2) 3_545 3_545 ?
O9 C32 O10 132(3) 3_545 3_545 ?
O11 C32 O10 133.5(16) . 3_545 ?
O12 C32 O10 5.6(17) . 3_545 ?
C31 C32 C27 64.4 3_545 3_545 ?
O9 C32 C27 113(2) 3_545 3_545 ?
O11 C32 C27 115.0 . 3_545 ?
O12 C32 C27 114.6 . 3_545 ?
O10 C32 C27 109.9(17) 3_545 3_545 ?
C31 C32 H32A 75.0 3_545 . ?
O9 C32 H32A 116.8 3_545 . ?
O11 C32 H32A 115.7 . . ?
O12 C32 H32A 116.2 . . ?
O10 C32 H32A 110.8 3_545 . ?
C27 C32 H32A 16.9 3_545 . ?
O10 O12 C31 118(10) 3_545 3_545 ?
O10 O12 C32 124(10) 3_545 . ?
C31 O12 C32 10.8 3_545 . ?
O10 O12 Tb2 93(10) 3_545 7 ?
C31 O12 Tb2 143.9(4) 3_545 7 ?
C32 O12 Tb2 133.8(4) . 7 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         3.772
_refine_diff_density_min         -3.373
_refine_diff_density_rms         0.284
####################################################################### 
# 
# 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_dpm_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2063237'
loop_
_audit_author_name
_audit_author_address
Ln-MOFs
;ZHEJIANG NORMAL UNIVERSITY
China
;
_audit_update_record             
;
2021-02-16 deposited with the CCDC.	2021-03-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H25 Gd3 N9 O20'
_chemical_formula_weight         1567.56

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_H-M_alt        'C 2/m'
_space_group_name_Hall           '-C 2y'

_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, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'

_cell_length_a                   19.2170(13)
_cell_length_b                   28.514(2)
_cell_length_c                   15.3668(11)
_cell_angle_alpha                90
_cell_angle_beta                 100.677(4)
_cell_angle_gamma                90
_cell_volume                     8274.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    287
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.39

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.258
_exptl_crystal_F_000             4236
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.467
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.791
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_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  bruke
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            110232
_diffrn_reflns_av_unetI/netI     0.0530
_diffrn_reflns_av_R_equivalents  0.0905
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.348
_diffrn_reflns_theta_max         27.691
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9793
_reflns_number_gt                7750
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0918P)²] 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         9793
_refine_ls_number_parameters     360
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1438
_refine_ls_wR_factor_gt          0.1356
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.067
_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
Gd1 Gd 0.5000 0.35770(2) 0.0000 0.02291(12) Uani 1 2 d S T P . .
Gd2 Gd 0.32437(2) 0.29673(2) 0.05245(2) 0.01694(9) Uani 1 1 d . . . . .
O1 O 0.26064(19) 0.30159(14) 0.1758(3) 0.0280(9) Uani 1 1 d . . . . .
O2 O 0.21330(18) 0.24952(13) 0.0769(2) 0.0215(8) Uani 1 1 d . . . . .
O3 O -0.04170(17) 0.20570(12) 0.0752(2) 0.0181(8) Uani 1 1 d . . . . .
O4 O -0.08570(19) 0.21558(16) 0.1956(3) 0.0304(10) Uani 1 1 d . . . . .
O5 O 0.37082(17) 0.33861(13) 0.9339(2) 0.0208(8) Uani 1 1 d . . . . .
O6 O 0.43814(19) 0.37143(16) 0.8498(3) 0.0333(10) Uani 1 1 d . . . . .
O7 O 0.34937(19) 0.37464(13) 0.1024(3) 0.0285(9) Uani 1 1 d . . . . .
O8 O 0.43351(18) 0.41439(14) 0.0501(3) 0.0325(10) Uani 1 1 d . . . . .
O9 O -0.1408(5) 0.7105(3) 0.0754(8) 0.0240(10) Uani 0.5 1 d D . P . .
O10 O -0.2219(5) 0.6599(3) 0.0087(10) 0.0240(10) Uani 0.5 1 d D . P . .
N1 N 0.1815(3) 0.2996(3) 0.4733(4) 0.096(2) Uani 1 1 d . . . . .
H1A H 0.2199 0.3056 0.4543 0.115 Uiso 1 1 calc R U . . .
N2 N 0.0727(3) 0.2808(4) 0.4782(4) 0.096(2) Uani 1 1 d . . . . .
N3 N 0.1045(3) 0.2952(3) 0.5608(4) 0.096(2) Uani 1 1 d . . . . .
N4 N 0.1217(3) 0.5383(3) 0.1178(6) 0.087(2) Uani 1 1 d . U . . .
H4B H 0.1351 0.5670 0.1158 0.104 Uiso 0.5 1 calc R U P A 1
N5 N 0.0558(3) 0.5217(2) 0.1215(6) 0.097(3) Uani 0.5 1 d D U P B .
C1 C 0.1507(2) 0.2682(2) 0.1938(4) 0.0214(11) Uani 1 1 d . . . . .
C2 C 0.0854(2) 0.25034(18) 0.1512(3) 0.0187(11) Uani 1 1 d . . . . .
H2A H 0.0774 0.2444 0.0906 0.022 Uiso 1 1 calc R U . . .
C3 C 0.0323(2) 0.2414(2) 0.1995(4) 0.0233(12) Uani 1 1 d . . . . .
C4 C 0.0434(3) 0.2523(2) 0.2897(4) 0.0300(14) Uani 1 1 d . . . . .
H4A H 0.0077 0.2469 0.3219 0.036 Uiso 1 1 calc R U . . .
C5 C 0.1076(3) 0.2714(3) 0.3314(4) 0.0365(16) Uani 1 1 d . . . . .
C6 C 0.1608(3) 0.2786(2) 0.2831(4) 0.0309(14) Uani 1 1 d . . . . .
H6A H 0.2042 0.2906 0.3114 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1207(3) 0.2833(3) 0.4267(4) 0.053(2) Uani 1 1 d . . . . .
C8 C 0.1699(3) 0.3045(3) 0.5543(5) 0.057(2) Uani 1 1 d . . . . .
C9 C 0.2218(3) 0.3219(3) 0.6305(4) 0.0406(17) Uani 1 1 d . . . . .
C10 C 0.2056(3) 0.3201(3) 0.7158(4) 0.0422(17) Uani 1 1 d . . . . .
H10A H 0.1610 0.3102 0.7234 0.051 Uiso 1 1 calc R U . . .
C11 C 0.2552(3) 0.3328(2) 0.7877(4) 0.0330(14) Uani 1 1 d . . . . .
H11A H 0.2433 0.3326 0.8437 0.040 Uiso 1 1 calc R U . . .
C12 C 0.3231(3) 0.3460(2) 0.7781(4) 0.0279(13) Uani 1 1 d . . . . .
C13 C 0.3390(3) 0.3477(3) 0.6947(4) 0.0423(17) Uani 1 1 d . . . . .
H13A H 0.3841 0.3568 0.6875 0.051 Uiso 1 1 calc R U . . .
C14 C 0.2891(3) 0.3361(3) 0.6216(4) 0.050(2) Uani 1 1 d . . . . .
H14A H 0.3007 0.3379 0.5656 0.060 Uiso 1 1 calc R U . . .
C15 C 0.2115(2) 0.27320(19) 0.1461(4) 0.0206(11) Uani 1 1 d . . . . .
C16 C -0.0361(2) 0.2199(2) 0.1561(4) 0.0218(12) Uani 1 1 d . . . . .
C17 C 0.3795(3) 0.3532(2) 0.8596(4) 0.0243(12) Uani 1 1 d . . . . .
C18 C 0.3745(3) 0.5000 0.0835(5) 0.0230(17) Uani 1 2 d S T P . .
H18A H 0.4205 0.5000 0.0729 0.028 Uiso 1 2 calc R U P . .
C19 C 0.3404(2) 0.45783(18) 0.0914(4) 0.0239(12) Uani 1 1 d . . . . .
C20 C 0.2710(3) 0.4577(2) 0.1061(5) 0.0348(15) Uani 1 1 d . . . . .
H20A H 0.2483 0.4296 0.1128 0.042 Uiso 1 1 calc R U . . .
C21 C 0.2362(4) 0.5000 0.1108(6) 0.033(2) Uani 1 2 d S T P . .
C22 C 0.1599(6) 0.5000 0.1183(10) 0.087(2) Uani 1 2 d S TU P B .
C23 C 0.0558(3) 0.5217(2) 0.1215(6) 0.097(3) Uani 0.5 1 d . U P B 1
C24 C 0.00178(18) 0.57123(14) 0.1007(3) 0.045(2) Uani 0.5 1 d G U P . .
C25 C 0.0206(2) 0.61874(15) 0.1035(4) 0.045(2) Uani 0.5 1 d G U P B .
H25A H 0.0681 0.6273 0.1160 0.054 Uiso 0.5 1 calc R U P . .
C26 C -0.0320(2) 0.65326(16) 0.0874(4) 0.050(4) Uani 0.5 1 d G . P B .
H26A H -0.0195 0.6848 0.0892 0.060 Uiso 0.5 1 calc R U P . .
C27 C -0.1035(2) 0.64031(17) 0.0686(4) 0.026(3) Uani 0.5 1 d G . P B .
C28 C -0.1224(2) 0.59279(17) 0.0658(4) 0.040(3) Uani 0.5 1 d G . P B .
H28A H -0.1699 0.5842 0.0533 0.048 Uiso 0.5 1 calc R U P . .
C29 C -0.0698(2) 0.55826(15) 0.0818(3) 0.0293(15) Uani 0.5 1 d G . P B .
H29A H -0.0823 0.5267 0.0800 0.035 Uiso 0.5 1 calc R U P . .
C30 C 0.3768(2) 0.41139(15) 0.0804(4) 0.0251(12) Uani 1 1 d G . . B .
C31 C -0.1618(3) 0.6709(2) 0.0468(5) 0.0293(15) Uani 0.5 1 d DG . P B .
O11 O 0.3640(3) 0.2218(2) 0.0752(6) 0.0240(10) Uani 0.5 1 d DG . P B 2
C32 C 0.3442(3) 0.1816(2) 0.0460(8) 0.0293(15) Uani 0.5 1 d DG . P B 2
H32A H 0.3810 0.1589 0.0460 0.035 Uiso 0.5 1 d R U P B 2
O12 O 0.2815(3) 0.1675(2) 0.0167(9) 0.0240(10) Uani 0.5 1 d DG . P B 2


_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
Gd1 O8 2.281(4) 2_655 ?
Gd1 O8 2.281(4) . ?
Gd1 O3 2.364(3) 7 ?
Gd1 O3 2.364(3) 8 ?
Gd1 O6 2.424(4) 2_656 ?
Gd1 O6 2.424(4) 1_554 ?
Gd1 O5 2.560(3) 1_554 ?
Gd1 O5 2.560(3) 2_656 ?
Gd1 C17 2.861(5) 1_554 ?
Gd1 C17 2.861(5) 2_656 ?
Gd1 Gd2 4.0088(4) . ?
Gd1 Gd2 4.0088(4) 2_655 ?
Gd2 O11 2.272(6) . ?
Gd2 O12 2.347(5) 7 ?
Gd2 O10 2.367(10) 5_565 ?
Gd2 O7 2.370(4) . ?
Gd2 O2 2.384(3) 7 ?
Gd2 O1 2.445(4) . ?
Gd2 O5 2.478(4) 1_554 ?
Gd2 O3 2.533(3) 8 ?
Gd2 O9 2.554(8) 3_545 ?
Gd2 O4 2.557(4) 8 ?
Gd2 O2 2.609(3) . ?
Gd2 C16 2.892(5) 8 ?
O1 C15 1.263(6) . ?
O2 C15 1.264(6) . ?
O2 Gd2 2.384(3) 7 ?
O3 C16 1.292(6) . ?
O3 Gd1 2.364(3) 7 ?
O3 Gd2 2.533(3) 8_455 ?
O4 C16 1.226(6) . ?
O4 Gd2 2.557(4) 8_455 ?
O5 C17 1.255(7) . ?
O5 Gd2 2.478(4) 1_556 ?
O5 Gd1 2.560(3) 1_556 ?
O6 C17 1.276(6) . ?
O6 Gd1 2.424(4) 1_556 ?
O7 C30 1.248(6) . ?
O8 C30 1.264(6) . ?
O9 O11 0.335(8) 3_455 ?
O9 C32 0.958(9) 3_455 ?
O9 C31 1.251(8) . ?
O9 Gd2 2.554(8) 3_455 ?
O10 O12 0.252(10) 3_455 ?
O10 C31 1.235(8) . ?
O10 C32 1.434(8) 3_455 ?
O10 Gd2 2.367(10) 5_565 ?
N1 C8 1.313(9) . ?
N1 C7 1.337(8) . ?
N1 H1A 0.8600 . ?
N2 C7 1.323(8) . ?
N2 N3 1.365(8) . ?
N3 C8 1.306(9) . ?
N4 C22 1.316(8) . ?
N4 H4B 0.8600 . ?
N5 C23 1.240(14) 6_565 ?
N5 N5 1.240(14) 6_565 ?
N5 C24 1.746(8) . ?
C1 C6 1.381(8) . ?
C1 C2 1.400(6) . ?
C1 C15 1.497(6) . ?
C2 C3 1.391(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.397(7) . ?
C3 C16 1.493(6) . ?
C4 C5 1.391(7) . ?
C4 H4A 0.9300 . ?
C5 C6 1.386(7) . ?
C5 C7 1.479(9) . ?
C6 H6A 0.9300 . ?
C8 C9 1.475(9) . ?
C9 C14 1.386(8) . ?
C9 C10 1.403(9) . ?
C10 C11 1.367(8) . ?
C10 H10A 0.9300 . ?
C11 C12 1.392(8) . ?
C11 H11A 0.9300 . ?
C12 C13 1.373(8) . ?
C12 C17 1.510(7) . ?
C13 C14 1.375(8) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C16 Gd2 2.892(5) 8_455 ?
C17 Gd1 2.861(5) 1_556 ?
C18 C19 1.385(6) 6_565 ?
C18 C19 1.385(6) . ?
C18 H18A 0.9300 . ?
C19 C20 1.392(7) . ?
C19 C30 1.522(6) . ?
C20 C21 1.387(7) . ?
C20 H20A 0.9300 . ?
C21 C20 1.387(7) 6_565 ?
C21 C22 1.492(13) . ?
C22 N4 1.316(8) 6_565 ?
C24 C25 1.4010 . ?
C24 C29 1.4011 . ?
C25 C26 1.4002 . ?
C25 H25A 0.9300 . ?
C26 C27 1.4010 . ?
C26 H26A 0.9300 . ?
C27 C28 1.4014 . ?
C27 C31 1.4104 . ?
C27 C32 1.5459 3_455 ?
C28 C29 1.4008 . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C31 C32 0.3273 3_455 ?
C31 O12 1.1060 3_455 ?
C31 O11 1.5694 3_455 ?
O11 O9 0.335(12) 3_545 ?
O11 C32 1.2636 . ?
O11 C31 1.5694 3_545 ?
C32 C31 0.3273 3_545 ?
C32 O9 0.958(15) 3_545 ?
C32 O12 1.2703 . ?
C32 O10 1.434(15) 3_545 ?
C32 C27 1.5459 3_545 ?
C32 H32A 0.9596 . ?
O12 O10 0.252(17) 3_545 ?
O12 C31 1.1059 3_545 ?
O12 Gd2 2.347(8) 7 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Gd1 O8 89.8(2) 2_655 . ?
O8 Gd1 O3 96.60(14) 2_655 7 ?
O8 Gd1 O3 165.64(12) . 7 ?
O8 Gd1 O3 165.64(12) 2_655 8 ?
O8 Gd1 O3 96.60(14) . 8 ?
O3 Gd1 O3 80.23(17) 7 8 ?
O8 Gd1 O6 90.04(15) 2_655 2_656 ?
O8 Gd1 O6 76.73(14) . 2_656 ?
O3 Gd1 O6 115.98(12) 7 2_656 ?
O3 Gd1 O6 78.99(14) 8 2_656 ?
O8 Gd1 O6 76.73(14) 2_655 1_554 ?
O8 Gd1 O6 90.04(15) . 1_554 ?
O3 Gd1 O6 78.99(14) 7 1_554 ?
O3 Gd1 O6 115.98(12) 8 1_554 ?
O6 Gd1 O6 161.4(2) 2_656 1_554 ?
O8 Gd1 O5 125.40(13) 2_655 1_554 ?
O8 Gd1 O5 73.86(12) . 1_554 ?
O3 Gd1 O5 92.01(11) 7 1_554 ?
O3 Gd1 O5 68.88(11) 8 1_554 ?
O6 Gd1 O5 132.86(12) 2_656 1_554 ?
O6 Gd1 O5 52.30(12) 1_554 1_554 ?
O8 Gd1 O5 73.86(12) 2_655 2_656 ?
O8 Gd1 O5 125.40(13) . 2_656 ?
O3 Gd1 O5 68.88(11) 7 2_656 ?
O3 Gd1 O5 92.01(11) 8 2_656 ?
O6 Gd1 O5 52.30(12) 2_656 2_656 ?
O6 Gd1 O5 132.86(12) 1_554 2_656 ?
O5 Gd1 O5 155.45(17) 1_554 2_656 ?
O8 Gd1 C17 101.71(15) 2_655 1_554 ?
O8 Gd1 C17 82.00(15) . 1_554 ?
O3 Gd1 C17 84.11(14) 7 1_554 ?
O3 Gd1 C17 91.94(14) 8 1_554 ?
O6 Gd1 C17 155.64(14) 2_656 1_554 ?
O6 Gd1 C17 26.31(14) 1_554 1_554 ?
O5 Gd1 C17 26.02(13) 1_554 1_554 ?
O5 Gd1 C17 151.58(14) 2_656 1_554 ?
O8 Gd1 C17 82.00(15) 2_655 2_656 ?
O8 Gd1 C17 101.71(15) . 2_656 ?
O3 Gd1 C17 91.94(14) 7 2_656 ?
O3 Gd1 C17 84.11(14) 8 2_656 ?
O6 Gd1 C17 26.31(14) 2_656 2_656 ?
O6 Gd1 C17 155.64(14) 1_554 2_656 ?
O5 Gd1 C17 151.58(14) 1_554 2_656 ?
O5 Gd1 C17 26.02(13) 2_656 2_656 ?
C17 Gd1 C17 174.8(2) 1_554 2_656 ?
O8 Gd1 Gd2 156.97(9) 2_655 . ?
O8 Gd1 Gd2 72.20(10) . . ?
O3 Gd1 Gd2 98.10(8) 7 . ?
O3 Gd1 Gd2 36.47(8) 8 . ?
O6 Gd1 Gd2 99.28(10) 2_656 . ?
O6 Gd1 Gd2 88.79(9) 1_554 . ?
O5 Gd1 Gd2 36.58(8) 1_554 . ?
O5 Gd1 Gd2 128.21(8) 2_656 . ?
C17 Gd1 Gd2 62.48(12) 1_554 . ?
C17 Gd1 Gd2 115.02(11) 2_656 . ?
O8 Gd1 Gd2 72.20(10) 2_655 2_655 ?
O8 Gd1 Gd2 156.97(9) . 2_655 ?
O3 Gd1 Gd2 36.47(8) 7 2_655 ?
O3 Gd1 Gd2 98.10(8) 8 2_655 ?
O6 Gd1 Gd2 88.79(9) 2_656 2_655 ?
O6 Gd1 Gd2 99.28(10) 1_554 2_655 ?
O5 Gd1 Gd2 128.21(8) 1_554 2_655 ?
O5 Gd1 Gd2 36.58(8) 2_656 2_655 ?
C17 Gd1 Gd2 115.02(11) 1_554 2_655 ?
C17 Gd1 Gd2 62.49(12) 2_656 2_655 ?
Gd2 Gd1 Gd2 128.598(13) . 2_655 ?
O11 Gd2 O12 135.69(17) . 7 ?
O11 Gd2 O10 141.5(3) . 5_565 ?
O12 Gd2 O10 6.1(3) 7 5_565 ?
O11 Gd2 O7 142.1(2) . . ?
O12 Gd2 O7 81.16(14) 7 . ?
O10 Gd2 O7 75.1(3) 5_565 . ?
O11 Gd2 O2 69.5(2) . 7 ?
O12 Gd2 O2 76.04(15) 7 7 ?
O10 Gd2 O2 81.7(3) 5_565 7 ?
O7 Gd2 O2 143.19(13) . 7 ?
O11 Gd2 O1 97.8(2) . . ?
O12 Gd2 O1 79.0(2) 7 . ?
O10 Gd2 O1 77.2(4) 5_565 . ?
O7 Gd2 O1 78.23(13) . . ?
O2 Gd2 O1 124.06(12) 7 . ?
O11 Gd2 O5 114.2(2) . 1_554 ?
O12 Gd2 O5 81.83(18) 7 1_554 ?
O10 Gd2 O5 81.0(3) 5_565 1_554 ?
O7 Gd2 O5 73.00(13) . 1_554 ?
O2 Gd2 O5 75.44(12) 7 1_554 ?
O1 Gd2 O5 147.48(13) . 1_554 ?
O11 Gd2 O3 69.52(17) . 8 ?
O12 Gd2 O3 147.97(18) 7 8 ?
O10 Gd2 O3 144.9(3) 5_565 8 ?
O7 Gd2 O3 80.87(12) . 8 ?
O2 Gd2 O3 104.10(12) 7 8 ?
O1 Gd2 O3 122.46(12) . 8 ?
O5 Gd2 O3 67.64(11) 1_554 8 ?
O11 Gd2 O9 4.3(3) . 3_545 ?
O12 Gd2 O9 131.6(2) 7 3_545 ?
O10 Gd2 O9 137.3(3) 5_565 3_545 ?
O7 Gd2 O9 145.6(3) . 3_545 ?
O2 Gd2 O9 67.3(3) 7 3_545 ?
O1 Gd2 O9 96.0(3) . 3_545 ?
O5 Gd2 O9 116.4(3) 1_554 3_545 ?
O3 Gd2 O9 73.8(2) 8 3_545 ?
O11 Gd2 O4 65.5(2) . 8 ?
O12 Gd2 O4 147.16(17) 7 8 ?
O10 Gd2 O4 142.5(3) 5_565 8 ?
O7 Gd2 O4 77.63(14) . 8 ?
O2 Gd2 O4 133.94(13) 7 8 ?
O1 Gd2 O4 72.33(12) . 8 ?
O5 Gd2 O4 114.85(11) 1_554 8 ?
O3 Gd2 O4 50.96(11) 8 8 ?
O9 Gd2 O4 68.4(3) 3_545 8 ?
O11 Gd2 O2 75.69(17) . . ?
O12 Gd2 O2 68.02(17) 7 . ?
O10 Gd2 O2 71.6(3) 5_565 . ?
O7 Gd2 O2 123.98(12) . . ?
O2 Gd2 O2 72.83(13) 7 . ?
O1 Gd2 O2 51.43(12) . . ?
O5 Gd2 O2 140.38(11) 1_554 . ?
O3 Gd2 O2 143.45(11) 8 . ?
O9 Gd2 O2 71.6(2) 3_545 . ?
O4 Gd2 O2 104.22(12) 8 . ?
O11 Gd2 C16 60.8(2) . 8 ?
O12 Gd2 C16 163.30(15) 7 8 ?
O10 Gd2 C16 157.2(3) 5_565 8 ?
O7 Gd2 C16 82.15(14) . 8 ?
O2 Gd2 C16 118.43(14) 7 8 ?
O1 Gd2 C16 97.39(14) . 8 ?
O5 Gd2 C16 93.46(13) 1_554 8 ?
O3 Gd2 C16 26.52(13) 8 8 ?
O9 Gd2 C16 64.8(2) 3_545 8 ?
O4 Gd2 C16 25.06(13) 8 8 ?
O2 Gd2 C16 122.39(13) . 8 ?
C15 O1 Gd2 97.5(3) . . ?
C15 O2 Gd2 160.9(3) . 7 ?
C15 O2 Gd2 89.8(3) . . ?
Gd2 O2 Gd2 107.17(13) 7 . ?
C16 O3 Gd1 137.2(3) . 7 ?
C16 O3 Gd2 92.4(3) . 8_455 ?
Gd1 O3 Gd2 109.84(13) 7 8_455 ?
C16 O4 Gd2 92.9(3) . 8_455 ?
C17 O5 Gd2 162.7(3) . 1_556 ?
C17 O5 Gd1 90.5(3) . 1_556 ?
Gd2 O5 Gd1 105.41(12) 1_556 1_556 ?
C17 O6 Gd1 96.3(3) . 1_556 ?
C30 O7 Gd2 140.3(4) . . ?
C30 O8 Gd1 130.6(3) . . ?
O11 O9 C32 152(3) 3_455 3_455 ?
O11 O9 C31 159(2) 3_455 . ?
C32 O9 C31 7.60(16) 3_455 . ?
O11 O9 Gd2 30.6(14) 3_455 3_455 ?
C32 O9 Gd2 135.6(8) 3_455 3_455 ?
C31 O9 Gd2 139.5(6) . 3_455 ?
O12 O10 C31 54.1(18) 3_455 . ?
O12 O10 C32 45.7(18) 3_455 3_455 ?
C31 O10 C32 11.22(10) . 3_455 ?
O12 O10 Gd2 82(2) 3_455 5_565 ?
C31 O10 Gd2 133.7(6) . 5_565 ?
C32 O10 Gd2 122.9(5) 3_455 5_565 ?
C8 N1 C7 105.0(6) . . ?
C8 N1 H1A 127.5 . . ?
C7 N1 H1A 127.5 . . ?
C7 N2 N3 107.4(5) . . ?
C8 N3 N2 105.2(6) . . ?
C22 N4 H4B 128.3 . . ?
C23 N5 N5 0.0 6_565 6_565 ?
C23 N5 C24 143.9(3) 6_565 . ?
N5 N5 C24 143.9(3) 6_565 . ?
C6 C1 C2 119.4(5) . . ?
C6 C1 C15 119.2(4) . . ?
C2 C1 C15 121.2(5) . . ?
C3 C2 C1 119.9(5) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 C16 120.6(5) . . ?
C4 C3 C16 119.6(5) . . ?
C5 C4 C3 120.2(5) . . ?
C5 C4 H4A 119.9 . . ?
C3 C4 H4A 119.9 . . ?
C6 C5 C4 119.4(5) . . ?
C6 C5 C7 119.3(5) . . ?
C4 C5 C7 121.3(5) . . ?
C1 C6 C5 121.2(5) . . ?
C1 C6 H6A 119.4 . . ?
C5 C6 H6A 119.4 . . ?
N2 C7 N1 109.6(6) . . ?
N2 C7 C5 124.8(5) . . ?
N1 C7 C5 125.5(6) . . ?
N3 C8 N1 112.6(6) . . ?
N3 C8 C9 121.8(6) . . ?
N1 C8 C9 125.4(6) . . ?
C14 C9 C10 118.3(5) . . ?
C14 C9 C8 121.8(6) . . ?
C10 C9 C8 119.6(6) . . ?
C11 C10 C9 120.3(6) . . ?
C11 C10 H10A 119.9 . . ?
C9 C10 H10A 119.9 . . ?
C10 C11 C12 120.8(6) . . ?
C10 C11 H11A 119.6 . . ?
C12 C11 H11A 119.6 . . ?
C13 C12 C11 118.9(5) . . ?
C13 C12 C17 121.3(5) . . ?
C11 C12 C17 119.5(5) . . ?
C12 C13 C14 120.8(6) . . ?
C12 C13 H13A 119.6 . . ?
C14 C13 H13A 119.6 . . ?
C13 C14 C9 120.8(6) . . ?
C13 C14 H14A 119.6 . . ?
C9 C14 H14A 119.6 . . ?
O1 C15 O2 120.8(4) . . ?
O1 C15 C1 118.8(5) . . ?
O2 C15 C1 120.4(4) . . ?
O1 C15 Gd2 56.9(3) . . ?
O2 C15 Gd2 64.3(2) . . ?
C1 C15 Gd2 172.0(4) . . ?
O4 C16 O3 120.8(4) . . ?
O4 C16 C3 121.4(5) . . ?
O3 C16 C3 117.9(4) . . ?
O4 C16 Gd2 62.0(3) . 8_455 ?
O3 C16 Gd2 61.1(2) . 8_455 ?
C3 C16 Gd2 164.5(4) . 8_455 ?
O5 C17 O6 120.8(5) . . ?
O5 C17 C12 120.9(5) . . ?
O6 C17 C12 118.2(5) . . ?
O5 C17 Gd1 63.5(3) . 1_556 ?
O6 C17 Gd1 57.4(3) . 1_556 ?
C12 C17 Gd1 170.9(4) . 1_556 ?
C19 C18 C19 120.5(6) 6_565 . ?
C19 C18 H18A 119.8 6_565 . ?
C19 C18 H18A 119.8 . . ?
C18 C19 C20 119.9(5) . . ?
C18 C19 C30 120.7(4) . . ?
C20 C19 C30 119.4(5) . . ?
C21 C20 C19 119.6(5) . . ?
C21 C20 H20A 120.2 . . ?
C19 C20 H20A 120.2 . . ?
C20 C21 C20 120.6(7) . 6_565 ?
C20 C21 C22 119.7(3) . . ?
C20 C21 C22 119.7(3) 6_565 . ?
N4 C22 N4 112.3(10) . 6_565 ?
N4 C22 C21 123.7(5) . . ?
N4 C22 C21 123.7(5) 6_565 . ?
C25 C24 C29 120.0 . . ?
C25 C24 N5 129.4(3) . . ?
C29 C24 N5 110.6(3) . . ?
C26 C25 C24 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C24 C25 H25A 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C26 C27 C28 120.0 . . ?
C26 C27 C31 126.3 . . ?
C28 C27 C31 113.7 . . ?
C26 C27 C32 114.7 . 3_455 ?
C28 C27 C32 125.2 . 3_455 ?
C31 C27 C32 11.6 . 3_455 ?
C29 C28 C27 120.0 . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C28 C29 C24 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C24 C29 H29A 120.0 . . ?
O7 C30 O8 126.4(4) . . ?
O7 C30 C19 118.3(4) . . ?
O8 C30 C19 115.3(4) . . ?
C32 C31 O12 113.1 3_455 3_455 ?
C32 C31 O10 121.6(6) 3_455 . ?
O12 C31 O10 10.6(5) 3_455 . ?
C32 C31 O9 22.8(5) 3_455 . ?
O12 C31 O9 117.1(4) 3_455 . ?
O10 C31 O9 127.5(7) . . ?
C32 C31 C27 108.5 3_455 . ?
O12 C31 C27 136.2 3_455 . ?
O10 C31 C27 125.9(5) . . ?
O9 C31 C27 106.6(4) . . ?
C32 C31 O11 18.6 3_455 3_455 ?
O12 C31 O11 115.7 3_455 3_455 ?
O10 C31 O11 125.9(5) . 3_455 ?
O9 C31 O11 4.3(5) . 3_455 ?
C27 C31 O11 108.1 . 3_455 ?
O9 O11 C32 21(4) 3_545 . ?
O9 O11 C31 16(4) 3_545 3_545 ?
C32 O11 C31 4.7 . 3_545 ?
O9 O11 Gd2 145(3) 3_545 . ?
C32 O11 Gd2 136.67(14) . . ?
C31 O11 Gd2 138.32(13) 3_545 . ?
C31 C32 O9 149.6(12) 3_545 3_545 ?
C31 C32 O11 156.6 3_545 . ?
O9 C32 O11 7.2(12) 3_545 . ?
C31 C32 O12 53.2 3_545 . ?
O9 C32 O12 128.6(8) 3_545 . ?
O11 C32 O12 128.1 . . ?
C31 C32 O10 47.2(8) 3_545 3_545 ?
O9 C32 O10 136.7(13) 3_545 3_545 ?
O11 C32 O10 136.1(6) . 3_545 ?
O12 C32 O10 8.2(7) . 3_545 ?
C31 C32 C27 59.9 3_545 3_545 ?
O9 C32 C27 115.0(9) 3_545 3_545 ?
O11 C32 C27 118.1 . 3_545 ?
O12 C32 C27 111.8 . 3_545 ?
O10 C32 C27 104.5(6) 3_545 3_545 ?
C31 C32 H32A 68.6 3_545 . ?
O9 C32 H32A 114.9 3_545 . ?
O11 C32 H32A 115.9 . . ?
O12 C32 H32A 116.0 . . ?
O10 C32 H32A 107.9 3_545 . ?
C27 C32 H32A 15.5 3_545 . ?
O10 O12 C31 115(3) 3_545 3_545 ?
O10 O12 C32 126(3) 3_545 . ?
C31 O12 C32 13.7 3_545 . ?
O10 O12 Gd2 92(4) 3_545 7 ?
C31 O12 Gd2 148.79(16) 3_545 7 ?
C32 O12 Gd2 135.09(16) . 7 ?

_refine_diff_density_max         3.422
_refine_diff_density_min         -2.583
_refine_diff_density_rms         0.220


