# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_p21m_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1961611'
loop_
_audit_author_name
_audit_author_address
An
;Ningxia University
China
;
_audit_update_record             
;
2019-10-28 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C65 H38 Dy3 N5 O21'
_chemical_formula_weight         1712.50

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           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

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

_cell_length_a                   11.4564(8)
_cell_length_b                   27.544(2)
_cell_length_c                   11.5369(7)
_cell_angle_alpha                90
_cell_angle_beta                 101.261(6)
_cell_angle_gamma                90
_cell_volume                     3570.4(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5489
_cell_measurement_theta_min      2.7140
_cell_measurement_theta_max      27.5470

_exptl_crystal_description       strip
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.593
_exptl_crystal_F_000             1658
_exptl_transmission_factor_min   0.795
_exptl_transmission_factor_max   0.853
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    3.179
_shelx_estimated_absorpt_T_min   0.630
_shelx_estimated_absorpt_T_max   0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23110
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_av_R_equivalents  0.0713
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.957
_diffrn_reflns_theta_max         25.348
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6688
_reflns_number_gt                5630
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0502P)²+131.1900P] 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         6688
_refine_ls_number_parameters     560
_refine_ls_number_restraints     441
_refine_ls_R_factor_all          0.1159
_refine_ls_R_factor_gt           0.1016
_refine_ls_wR_factor_ref         0.2296
_refine_ls_wR_factor_gt          0.2222
_refine_ls_goodness_of_fit_ref   1.192
_refine_ls_restrained_S_all      1.159
_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
Dy1 Dy 0.77132(9) 0.750000 0.82215(8) 0.0237(3) Uani 1 2 d S T P A .
Dy2 Dy 0.59272(7) 0.62642(3) 0.87195(6) 0.0265(2) Uani 1 1 d . . . . .
O1 O 0.7162(11) 0.7002(4) 0.6565(9) 0.039(3) Uani 1 1 d . . . . .
O2 O 0.6175(10) 0.6317(4) 0.6780(9) 0.029(2) Uani 1 1 d . . . . .
O3 O 0.6348(17) 0.6662(6) 0.0593(12) 0.074(5) Uani 1 1 d . . . . .
O4 O 0.6466(11) 0.5874(5) 0.0691(10) 0.046(3) Uani 1 1 d . . . . .
O6 O -0.0243(15) 0.750000 0.9255(15) 0.047(5) Uani 1 2 d S T P . .
O7 O -0.0600(16) 0.750000 0.7353(15) 0.075(8) Uani 1 2 d S T P . .
O8 O 0.3804(11) 0.6305(5) 0.7667(12) 0.054(4) Uani 1 1 d . . . . .
O9 O 0.4198(12) 0.6212(6) 0.9551(13) 0.063(4) Uani 1 1 d . U . . .
O10 O -0.2141(10) 0.5873(4) 0.8808(10) 0.037(3) Uani 1 1 d . . . . .
O11 O -0.2042(10) 0.6667(4) 0.8884(9) 0.035(3) Uani 1 1 d . . . . .
O12 O 0.7546(12) 0.750000 1.0265(12) 0.028(3) Uani 1 2 d S T P . .
H12B H 0.697950 0.730720 1.028789 0.034 Uiso 1 1 d R U . . .
N1 N 0.4589(12) 0.4574(5) 0.1990(11) 0.030(3) Uani 1 1 d . . . . .
C1 C 0.6645(15) 0.6611(7) 0.6208(14) 0.038(4) Uani 1 1 d . . . . .
C2 C 0.6574(17) 0.6501(7) 0.4919(15) 0.041(4) Uani 1 1 d . . . . .
C3 C 0.705(2) 0.6827(9) 0.422(2) 0.071(6) Uani 1 1 d . U . . .
H3 H 0.744111 0.711179 0.456353 0.085 Uiso 1 1 calc R U . . .
C4 C 0.696(2) 0.6741(9) 0.301(2) 0.067(6) Uani 1 1 d . U . . .
H4 H 0.726341 0.697460 0.253300 0.080 Uiso 1 1 calc R U . . .
C5 C 0.6449(18) 0.6322(7) 0.2497(15) 0.048(5) Uani 1 1 d . . . . .
C6 C 0.6000(14) 0.5978(7) 0.3184(14) 0.035(4) Uani 1 1 d . . . . .
C7 C 0.6068(15) 0.6078(6) 0.4386(14) 0.034(4) Uani 1 1 d . . . . .
H7 H 0.575567 0.584709 0.485672 0.041 Uiso 1 1 calc R U . . .
C8 C 0.6432(18) 0.6274(8) 0.1182(14) 0.046(5) Uani 1 1 d . . . . .
C9 C 0.5474(15) 0.5502(6) 0.2763(13) 0.031(4) Uani 1 1 d . . . . .
C10 C 0.5822(17) 0.5085(7) 0.3427(16) 0.044(4) Uani 1 1 d . . . . .
H10 H 0.636904 0.510591 0.415875 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5371(15) 0.4648(6) 0.3017(14) 0.034(4) Uani 1 1 d . . . . .
H11 H 0.562631 0.437133 0.348924 0.041 Uiso 1 1 calc R U . . .
C12 C 0.4266(13) 0.4980(6) 0.1376(14) 0.030(4) Uani 1 1 d . . . . .
H12 H 0.372717 0.494630 0.064125 0.036 Uiso 1 1 calc R U . . .
C13 C 0.4639(14) 0.5433(6) 0.1709(13) 0.031(4) Uani 1 1 d . . . . .
H13 H 0.433824 0.570415 0.123319 0.037 Uiso 1 1 calc R U . . .
C14 C 0.5163(19) 0.750000 0.8308(17) 0.024(4) Uani 1 2 d S TU P A .
C15 C 0.3837(13) 0.750000 0.8228(16) 0.028(5) Uani 1 2 d DS T P . .
C18 C 0.1438(13) 0.750000 0.8298(17) 0.035(6) Uani 1 2 d DS T P . .
C21 C 0.0133(19) 0.750000 0.8309(18) 0.027(5) Uani 1 2 d S T P . .
O5 O 0.5703(9) 0.7103(4) 0.8288(8) 0.030(2) Uani 1 1 d . . . . .
C16 C 0.3452(15) 0.7639(5) 0.9238(15) 0.028(6) Uani 0.5 1 d D U P A -1
H16 H 0.401668 0.773887 0.991268 0.033 Uiso 0.5 1 calc R U P A -1
C17 C 0.2261(15) 0.7635(6) 0.9281(15) 0.027(6) Uani 0.5 1 d D U P A -1
H17 H 0.200678 0.772428 0.998761 0.032 Uiso 0.5 1 calc R U P A -1
C19 C 0.1817(17) 0.7343(8) 0.7294(17) 0.045(6) Uani 0.5 1 d D U P A -1
H19 H 0.125444 0.723061 0.663215 0.054 Uiso 0.5 1 calc R U P A -1
C20 C 0.3013(17) 0.7351(7) 0.7253(16) 0.047(5) Uani 0.5 1 d D U P A -1
C23 C 0.413(2) 0.7444(9) 0.559(2) 0.058(5) Uani 0.5 1 d G U P A -1
H23 H 0.448107 0.772491 0.599136 0.069 Uiso 0.5 1 calc R U P A -1
C24 C 0.437(2) 0.7323(9) 0.449(2) 0.059(5) Uani 0.5 1 d G U P A -1
H24 H 0.488413 0.752128 0.413989 0.071 Uiso 0.5 1 calc R U P A -1
N3 N 0.385(2) 0.6912(9) 0.3902(17) 0.063(5) Uani 0.5 1 d G U P A -1
H3A H 0.400509 0.683586 0.320535 0.075 Uiso 0.5 1 calc R U P A -1
C25 C 0.310(2) 0.6623(8) 0.441(2) 0.062(5) Uani 0.5 1 d G U P A -1
H25 H 0.274709 0.634189 0.401148 0.074 Uiso 0.5 1 calc R U P A -1
C26 C 0.286(2) 0.6744(9) 0.551(2) 0.058(5) Uani 0.5 1 d G U P A -1
H26 H 0.234402 0.654552 0.586294 0.070 Uiso 0.5 1 calc R U P A -1
C27 C 0.337(2) 0.7154(10) 0.6101(17) 0.054(4) Uani 0.5 1 d G U P A -1
C28 C 0.3459(14) 0.6249(6) 0.8618(19) 0.041(5) Uani 1 1 d . . . . .
C29 C 0.2151(11) 0.6227(7) 0.8673(14) 0.050(5) Uani 1 1 d D . . . .
C32 C -0.0220(10) 0.6238(6) 0.8845(12) 0.039(4) Uani 1 1 d D . . . .
C35 C -0.1517(11) 0.6253(6) 0.8858(12) 0.023(3) Uani 1 1 d . . . . .
C30 C 0.1292(14) 0.6357(12) 0.7697(16) 0.041(5) Uani 0.564(10) 1 d D U P B 1
H30 H 0.151648 0.643681 0.697030 0.049 Uiso 0.564(10) 1 calc R U P B 1
C31 C 0.0111(14) 0.6369(12) 0.7793(16) 0.042(5) Uani 0.564(10) 1 d D U P B 1
H31 H -0.047865 0.646648 0.713673 0.050 Uiso 0.564(10) 1 calc R U P B 1
C33 C 0.0594(15) 0.5978(11) 0.965(2) 0.045(4) Uani 0.564(10) 1 d D U P B 1
C34 C 0.1779(14) 0.5981(11) 0.957(2) 0.045(4) Uani 0.564(10) 1 d D U P B 1
H34 H 0.234257 0.581196 1.014305 0.054 Uiso 0.564(10) 1 calc R U P B 1
C36 C 0.035(3) 0.5743(14) 1.076(3) 0.049(4) Uani 0.564(10) 1 d . U P B 1
C37 C 0.087(3) 0.5257(14) 1.107(3) 0.054(4) Uani 0.564(10) 1 d . U P B 1
H37 H 0.131316 0.507727 1.060025 0.065 Uiso 0.564(10) 1 calc R U P B 1
C38 C 0.062(3) 0.5102(15) 1.214(3) 0.056(5) Uani 0.564(10) 1 d . U P B 1
H38 H 0.103977 0.481421 1.242623 0.067 Uiso 0.564(10) 1 calc R U P B 1
N2 N -0.011(3) 0.5279(12) 1.287(3) 0.058(4) Uani 0.564(10) 1 d . U P B 1
C39 C -0.057(3) 0.5731(15) 1.243(3) 0.054(4) Uani 0.564(10) 1 d . U P B 1
H39 H -0.106207 0.588886 1.288288 0.065 Uiso 0.564(10) 1 calc R U P B 1
C40 C -0.041(3) 0.5973(16) 1.144(3) 0.052(4) Uani 0.564(10) 1 d . U P B 1
H40 H -0.077822 0.627714 1.122223 0.062 Uiso 0.564(10) 1 calc R U P B 1
C30A C 0.1291(16) 0.6083(16) 0.774(2) 0.043(5) Uani 0.436(10) 1 d D U P B 2
H30A H 0.151277 0.597231 0.703079 0.051 Uiso 0.436(10) 1 calc R U P B 2
C31A C 0.0109(15) 0.6099(16) 0.7814(19) 0.042(5) Uani 0.436(10) 1 d D U P B 2
H31A H -0.048351 0.601207 0.714950 0.050 Uiso 0.436(10) 1 calc R U P B 2
C33A C 0.0634(16) 0.6386(16) 0.9800(19) 0.044(4) Uani 0.436(10) 1 d D U P B 2
C34A C 0.1818(16) 0.6376(15) 0.9712(19) 0.044(4) Uani 0.436(10) 1 d D U P B 2
H34A H 0.241016 0.647085 1.036892 0.053 Uiso 0.436(10) 1 calc R U P B 2
C36A C 0.030(4) 0.6545(18) 1.110(4) 0.049(4) Uani 0.436(10) 1 d . U P B 2
C37A C -0.042(4) 0.630(2) 1.160(4) 0.051(4) Uani 0.436(10) 1 d . U P B 2
H37A H -0.082495 0.602527 1.120313 0.061 Uiso 0.436(10) 1 calc R U P B 2
C38A C -0.062(4) 0.6416(19) 1.268(4) 0.052(4) Uani 0.436(10) 1 d . U P B 2
H38A H -0.111727 0.620768 1.302837 0.063 Uiso 0.436(10) 1 calc R U P B 2
N2A N -0.016(3) 0.6804(16) 1.330(3) 0.055(5) Uani 0.436(10) 1 d . U P B 2
C39A C 0.051(4) 0.7066(19) 1.278(4) 0.054(5) Uani 0.436(10) 1 d . U P B 2
H39A H 0.082827 0.735460 1.316804 0.065 Uiso 0.436(10) 1 calc R U P B 2
C40A C 0.082(4) 0.6958(18) 1.164(4) 0.049(5) Uani 0.436(10) 1 d . U P B 2
H40A H 0.134220 0.715682 1.129589 0.059 Uiso 0.436(10) 1 calc R U 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 O1 2.337(11) . ?
Dy1 O1 2.337(11) 4_575 ?
Dy1 O7 2.343(18) 1_655 ?
Dy1 O12 2.402(14) . ?
Dy1 O6 2.411(17) 1_655 ?
Dy1 O11 2.417(12) 4_675 ?
Dy1 O11 2.417(12) 1_655 ?
Dy1 O5 2.563(11) 4_575 ?
Dy1 O5 2.563(11) . ?
Dy1 C21 2.75(2) 1_655 ?
Dy1 C14 2.94(2) . ?
Dy2 O2 2.314(10) . ?
Dy2 O5 2.367(11) . ?
Dy2 O9 2.368(13) . ?
Dy2 O3 2.387(13) 1_556 ?
Dy2 O10 2.446(11) 1_655 ?
Dy2 O4 2.482(12) 1_556 ?
Dy2 N1 2.483(13) 3_666 ?
Dy2 O8 2.500(13) . ?
Dy2 O11 2.551(12) 1_655 ?
Dy2 C8 2.787(16) 1_556 ?
Dy2 C28 2.807(16) . ?
Dy2 C35 2.901(13) 1_655 ?
O1 C1 1.26(2) . ?
O2 C1 1.233(19) . ?
O3 C8 1.26(2) . ?
O4 C8 1.24(2) . ?
O6 C21 1.25(3) . ?
O7 C21 1.25(3) . ?
O8 C28 1.25(2) . ?
O9 C28 1.24(2) . ?
O10 C35 1.263(18) . ?
O11 C35 1.292(19) . ?
O12 H12B 0.8427 . ?
O12 H12B 0.8427 4_575 ?
N1 C12 1.34(2) . ?
N1 C11 1.35(2) . ?
C1 C2 1.50(2) . ?
C2 C3 1.39(3) . ?
C2 C7 1.39(2) . ?
C3 C4 1.40(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.37(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.40(2) . ?
C5 C8 1.52(2) . ?
C6 C7 1.40(2) . ?
C6 C9 1.48(2) . ?
C7 H7 0.9500 . ?
C9 C10 1.40(2) . ?
C9 C13 1.41(2) . ?
C10 C11 1.36(2) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C13 1.35(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 O5 1.258(15) 4_575 ?
C14 O5 1.258(15) . ?
C14 C15 1.50(3) . ?
C15 C16 1.379(9) . ?
C15 C20 1.382(9) . ?
C18 C17 1.377(9) . ?
C18 C19 1.383(9) . ?
C18 C21 1.50(3) . ?
C16 C17 1.376(9) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C19 C20 1.380(10) . ?
C19 H19 0.9500 . ?
C20 C27 1.56(2) . ?
C23 C24 1.3900 . ?
C23 C27 1.3900 . ?
C23 H23 0.9500 . ?
C24 N3 1.3900 . ?
C24 H24 0.9500 . ?
N3 C25 1.3900 . ?
N3 H3A 0.8800 . ?
C25 C26 1.3900 . ?
C25 H25 0.9500 . ?
C26 C27 1.3900 . ?
C26 H26 0.9500 . ?
C28 C29 1.514(19) . ?
C29 C30A 1.370(9) . ?
C29 C34 1.374(9) . ?
C29 C34A 1.389(9) . ?
C29 C30 1.390(9) . ?
C32 C31A 1.370(9) . ?
C32 C33 1.381(9) . ?
C32 C33A 1.384(10) . ?
C32 C31 1.387(9) . ?
C32 C35 1.490(17) . ?
C30 C31 1.380(10) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C33 C34 1.378(10) . ?
C33 C36 1.51(4) . ?
C34 H34 0.9500 . ?
C36 C40 1.42(5) . ?
C36 C37 1.48(5) . ?
C37 C38 1.38(5) . ?
C37 H37 0.9500 . ?
C38 N2 1.39(5) . ?
C38 H38 0.9500 . ?
N2 C39 1.41(5) . ?
C39 C40 1.36(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C30A C31A 1.375(10) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C33A C34A 1.380(10) . ?
C33A C36A 1.67(5) . ?
C34A H34A 0.9500 . ?
C36A C37A 1.30(6) . ?
C36A C40A 1.37(7) . ?
C37A C38A 1.35(6) . ?
C37A H37A 0.9500 . ?
C38A N2A 1.34(6) . ?
C38A H38A 0.9500 . ?
N2A C39A 1.29(6) . ?
C39A C40A 1.46(6) . ?
C39A H39A 0.9500 . ?
C40A H40A 0.9500 . ?

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
O1 Dy1 O1 71.9(6) . 4_575 ?
O1 Dy1 O7 76.4(4) . 1_655 ?
O1 Dy1 O7 76.4(4) 4_575 1_655 ?
O1 Dy1 O12 137.9(3) . . ?
O1 Dy1 O12 137.9(3) 4_575 . ?
O7 Dy1 O12 130.5(5) 1_655 . ?
O1 Dy1 O6 119.1(4) . 1_655 ?
O1 Dy1 O6 119.1(4) 4_575 1_655 ?
O7 Dy1 O6 53.8(6) 1_655 1_655 ?
O12 Dy1 O6 76.7(5) . 1_655 ?
O1 Dy1 O11 144.3(4) . 4_675 ?
O1 Dy1 O11 72.4(4) 4_575 4_675 ?
O7 Dy1 O11 94.6(3) 1_655 4_675 ?
O12 Dy1 O11 73.5(3) . 4_675 ?
O6 Dy1 O11 78.6(3) 1_655 4_675 ?
O1 Dy1 O11 72.4(4) . 1_655 ?
O1 Dy1 O11 144.3(4) 4_575 1_655 ?
O7 Dy1 O11 94.6(3) 1_655 1_655 ?
O12 Dy1 O11 73.5(3) . 1_655 ?
O6 Dy1 O11 78.6(3) 1_655 1_655 ?
O11 Dy1 O11 143.3(5) 4_675 1_655 ?
O1 Dy1 O5 100.0(4) . 4_575 ?
O1 Dy1 O5 70.9(4) 4_575 4_575 ?
O7 Dy1 O5 146.4(4) 1_655 4_575 ?
O12 Dy1 O5 74.1(4) . 4_575 ?
O6 Dy1 O5 140.9(4) 1_655 4_575 ?
O11 Dy1 O5 68.6(4) 4_675 4_575 ?
O11 Dy1 O5 116.4(4) 1_655 4_575 ?
O1 Dy1 O5 70.9(4) . . ?
O1 Dy1 O5 100.0(4) 4_575 . ?
O7 Dy1 O5 146.4(4) 1_655 . ?
O12 Dy1 O5 74.1(4) . . ?
O6 Dy1 O5 140.9(4) 1_655 . ?
O11 Dy1 O5 116.4(4) 4_675 . ?
O11 Dy1 O5 68.6(4) 1_655 . ?
O5 Dy1 O5 50.5(5) 4_575 . ?
O1 Dy1 C21 98.0(5) . 1_655 ?
O1 Dy1 C21 98.0(5) 4_575 1_655 ?
O7 Dy1 C21 26.8(6) 1_655 1_655 ?
O12 Dy1 C21 103.7(5) . 1_655 ?
O6 Dy1 C21 27.0(6) 1_655 1_655 ?
O11 Dy1 C21 86.3(3) 4_675 1_655 ?
O11 Dy1 C21 86.3(3) 1_655 1_655 ?
O5 Dy1 C21 154.5(3) 4_575 1_655 ?
O5 Dy1 C21 154.5(3) . 1_655 ?
O1 Dy1 C14 85.2(4) . . ?
O1 Dy1 C14 85.2(4) 4_575 . ?
O7 Dy1 C14 157.1(6) 1_655 . ?
O12 Dy1 C14 72.3(5) . . ?
O6 Dy1 C14 149.1(5) 1_655 . ?
O11 Dy1 C14 92.5(3) 4_675 . ?
O11 Dy1 C14 92.5(3) 1_655 . ?
O5 Dy1 C14 25.2(2) 4_575 . ?
O5 Dy1 C14 25.2(2) . . ?
C21 Dy1 C14 176.1(6) 1_655 . ?
O2 Dy2 O5 76.4(4) . . ?
O2 Dy2 O9 131.7(5) . . ?
O5 Dy2 O9 94.6(4) . . ?
O2 Dy2 O3 143.6(4) . 1_556 ?
O5 Dy2 O3 74.7(5) . 1_556 ?
O9 Dy2 O3 72.4(6) . 1_556 ?
O2 Dy2 O10 77.7(4) . 1_655 ?
O5 Dy2 O10 119.9(4) . 1_655 ?
O9 Dy2 O10 141.1(4) . 1_655 ?
O3 Dy2 O10 98.2(6) 1_556 1_655 ?
O2 Dy2 O4 149.0(4) . 1_556 ?
O5 Dy2 O4 127.8(4) . 1_556 ?
O9 Dy2 O4 71.4(4) . 1_556 ?
O3 Dy2 O4 53.1(5) 1_556 1_556 ?
O10 Dy2 O4 73.1(4) 1_655 1_556 ?
O2 Dy2 N1 78.8(4) . 3_666 ?
O5 Dy2 N1 146.0(4) . 3_666 ?
O9 Dy2 N1 85.0(5) . 3_666 ?
O3 Dy2 N1 136.0(4) 1_556 3_666 ?
O10 Dy2 N1 76.1(4) 1_655 3_666 ?
O4 Dy2 N1 84.3(4) 1_556 3_666 ?
O2 Dy2 O8 79.6(4) . . ?
O5 Dy2 O8 78.4(4) . . ?
O9 Dy2 O8 52.2(5) . . ?
O3 Dy2 O8 115.1(5) 1_556 . ?
O10 Dy2 O8 145.8(4) 1_655 . ?
O4 Dy2 O8 120.6(4) 1_556 . ?
N1 Dy2 O8 74.6(5) 3_666 . ?
O2 Dy2 O11 76.2(4) . 1_655 ?
O5 Dy2 O11 69.6(4) . 1_655 ?
O9 Dy2 O11 145.0(5) . 1_655 ?
O3 Dy2 O11 73.3(5) 1_556 1_655 ?
O10 Dy2 O11 52.0(4) 1_655 1_655 ?
O4 Dy2 O11 93.5(4) 1_556 1_655 ?
N1 Dy2 O11 125.8(4) 3_666 1_655 ?
O8 Dy2 O11 143.5(4) . 1_655 ?
O2 Dy2 C8 160.9(5) . 1_556 ?
O5 Dy2 C8 101.4(5) . 1_556 ?
O9 Dy2 C8 67.1(5) . 1_556 ?
O3 Dy2 C8 26.8(5) 1_556 1_556 ?
O10 Dy2 C8 87.5(5) 1_655 1_556 ?
O4 Dy2 C8 26.5(5) 1_556 1_556 ?
N1 Dy2 C8 109.5(5) 3_666 1_556 ?
O8 Dy2 C8 118.9(5) . 1_556 ?
O11 Dy2 C8 85.2(4) 1_655 1_556 ?
O2 Dy2 C28 105.9(5) . . ?
O5 Dy2 C28 86.5(4) . . ?
O9 Dy2 C28 25.9(5) . . ?
O3 Dy2 C28 93.9(6) 1_556 . ?
O10 Dy2 C28 153.0(4) 1_655 . ?
O4 Dy2 C28 95.7(5) 1_556 . ?
N1 Dy2 C28 78.4(5) 3_666 . ?
O8 Dy2 C28 26.3(5) . . ?
O11 Dy2 C28 155.0(4) 1_655 . ?
C8 Dy2 C28 92.8(6) 1_556 . ?
O2 Dy2 C35 75.0(4) . 1_655 ?
O5 Dy2 C35 95.1(4) . 1_655 ?
O9 Dy2 C35 153.2(4) . 1_655 ?
O3 Dy2 C35 86.1(5) 1_556 1_655 ?
O10 Dy2 C35 25.6(4) 1_655 1_655 ?
O4 Dy2 C35 83.0(4) 1_556 1_655 ?
N1 Dy2 C35 100.5(4) 3_666 1_655 ?
O8 Dy2 C35 154.6(4) . 1_655 ?
O11 Dy2 C35 26.4(4) 1_655 1_655 ?
C8 Dy2 C35 86.4(5) 1_556 1_655 ?
C28 Dy2 C35 178.4(5) . 1_655 ?
C1 O1 Dy1 143.6(10) . . ?
C1 O2 Dy2 135.0(10) . . ?
C8 O3 Dy2 94.5(11) . 1_554 ?
C8 O4 Dy2 90.5(11) . 1_554 ?
C21 O6 Dy1 92.0(14) . 1_455 ?
C21 O7 Dy1 95.2(14) . 1_455 ?
C28 O8 Dy2 90.7(11) . . ?
C28 O9 Dy2 97.3(11) . . ?
C35 O10 Dy2 97.8(9) . 1_455 ?
C35 O11 Dy1 148.9(9) . 1_455 ?
C35 O11 Dy2 92.1(8) . 1_455 ?
Dy1 O11 Dy2 110.0(4) 1_455 1_455 ?
Dy1 O12 H12B 103.9 . . ?
Dy1 O12 H12B 103.9(2) . 4_575 ?
H12B O12 H12B 78.1 . 4_575 ?
C12 N1 C11 114.0(14) . . ?
C12 N1 Dy2 125.4(10) . 3_666 ?
C11 N1 Dy2 120.2(11) . 3_666 ?
O2 C1 O1 127.8(15) . . ?
O2 C1 C2 116.9(15) . . ?
O1 C1 C2 115.3(14) . . ?
C3 C2 C7 117.5(17) . . ?
C3 C2 C1 119.6(17) . . ?
C7 C2 C1 122.9(15) . . ?
C2 C3 C4 121(2) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 121(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C4 C5 C6 120.1(17) . . ?
C4 C5 C8 114.9(16) . . ?
C6 C5 C8 125.0(16) . . ?
C5 C6 C7 118.2(16) . . ?
C5 C6 C9 125.8(14) . . ?
C7 C6 C9 116.0(15) . . ?
C2 C7 C6 122.7(15) . . ?
C2 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
O4 C8 O3 120.8(15) . . ?
O4 C8 C5 122.5(17) . . ?
O3 C8 C5 116.7(18) . . ?
O4 C8 Dy2 63.0(9) . 1_554 ?
O3 C8 Dy2 58.7(9) . 1_554 ?
C5 C8 Dy2 168.1(15) . 1_554 ?
C10 C9 C13 115.9(16) . . ?
C10 C9 C6 119.6(15) . . ?
C13 C9 C6 124.5(15) . . ?
C11 C10 C9 119.4(17) . . ?
C11 C10 H10 120.3 . . ?
C9 C10 H10 120.3 . . ?
N1 C11 C10 125.5(17) . . ?
N1 C11 H11 117.2 . . ?
C10 C11 H11 117.3 . . ?
N1 C12 C13 125.6(15) . . ?
N1 C12 H12 117.2 . . ?
C13 C12 H12 117.2 . . ?
C12 C13 C9 119.7(16) . . ?
C12 C13 H13 120.2 . . ?
C9 C13 H13 120.2 . . ?
O5 C14 O5 121(2) 4_575 . ?
O5 C14 C15 119.5(10) 4_575 . ?
O5 C14 C15 119.5(10) . . ?
O5 C14 Dy1 60.3(10) 4_575 . ?
O5 C14 Dy1 60.3(10) . . ?
C15 C14 Dy1 174.7(13) . . ?
C16 C15 C20 119.3(11) . . ?
C16 C15 C14 115.7(14) . . ?
C20 C15 C14 124.9(14) . . ?
C17 C18 C19 119.8(11) . . ?
C17 C18 C21 121.2(15) . . ?
C19 C18 C21 118.9(15) . . ?
O7 C21 O6 119(2) . . ?
O7 C21 C18 119.6(19) . . ?
O6 C21 C18 121.5(19) . . ?
O7 C21 Dy1 57.9(12) . 1_455 ?
O6 C21 Dy1 61.0(12) . 1_455 ?
C18 C21 Dy1 177.5(14) . 1_455 ?
C14 O5 Dy2 151.3(11) . . ?
C14 O5 Dy1 94.5(11) . . ?
Dy2 O5 Dy1 111.2(4) . . ?
C17 C16 C15 120.8(11) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 119.8(11) . . ?
C16 C17 H17 120.1 . . ?
C18 C17 H17 120.1 . . ?
C20 C19 C18 120.0(12) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C19 C20 C15 120.2(12) . . ?
C19 C20 C27 116.9(16) . . ?
C15 C20 C27 122.8(17) . . ?
C24 C23 C27 120.0 . . ?
C24 C23 H23 120.0 . . ?
C27 C23 H23 120.0 . . ?
N3 C24 C23 120.0 . . ?
N3 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 N3 C25 120.0 . . ?
C24 N3 H3A 120.0 . . ?
C25 N3 H3A 120.0 . . ?
N3 C25 C26 120.0 . . ?
N3 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C25 C26 C27 120.0 . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C23 120.0 . . ?
C26 C27 C20 122.6(17) . . ?
C23 C27 C20 116.9(17) . . ?
O9 C28 O8 119.7(16) . . ?
O9 C28 C29 118.3(17) . . ?
O8 C28 C29 122.0(17) . . ?
O9 C28 Dy2 56.8(9) . . ?
O8 C28 Dy2 62.9(9) . . ?
C29 C28 Dy2 175.0(13) . . ?
C30A C29 C34A 119.3(10) . . ?
C34 C29 C30 117.6(11) . . ?
C30A C29 C28 122.9(15) . . ?
C34 C29 C28 120.5(13) . . ?
C34A C29 C28 117.8(15) . . ?
C30 C29 C28 120.4(13) . . ?
C31A C32 C33A 120.2(10) . . ?
C33 C32 C31 117.4(11) . . ?
C31A C32 C35 117.4(13) . . ?
C33 C32 C35 123.5(12) . . ?
C33A C32 C35 122.3(13) . . ?
C31 C32 C35 116.4(12) . . ?
O10 C35 O11 118.1(12) . . ?
O10 C35 C32 122.1(15) . . ?
O11 C35 C32 119.7(14) . . ?
O10 C35 Dy2 56.7(7) . 1_455 ?
O11 C35 Dy2 61.5(7) . 1_455 ?
C32 C35 Dy2 176.2(10) . 1_455 ?
C31 C30 C29 119.4(11) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C30 C31 C32 120.2(11) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C34 C33 C32 119.7(11) . . ?
C34 C33 C36 114.2(17) . . ?
C32 C33 C36 125.3(18) . . ?
C29 C34 C33 120.5(11) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C40 C36 C37 122(3) . . ?
C40 C36 C33 121(3) . . ?
C37 C36 C33 117(3) . . ?
C38 C37 C36 110(3) . . ?
C38 C37 H37 124.8 . . ?
C36 C37 H37 124.8 . . ?
C37 C38 N2 133(4) . . ?
C37 C38 H38 113.4 . . ?
N2 C38 H38 113.4 . . ?
C38 N2 C39 109(3) . . ?
C40 C39 N2 129(4) . . ?
C40 C39 H39 115.3 . . ?
N2 C39 H39 115.3 . . ?
C39 C40 C36 116(4) . . ?
C39 C40 H40 122.1 . . ?
C36 C40 H40 122.1 . . ?
C29 C30A C31A 120.3(12) . . ?
C29 C30A H30A 119.8 . . ?
C31A C30A H30A 119.8 . . ?
C32 C31A C30A 120.4(12) . . ?
C32 C31A H31A 119.8 . . ?
C30A C31A H31A 119.8 . . ?
C34A C33A C32 119.2(12) . . ?
C34A C33A C36A 117.9(19) . . ?
C32 C33A C36A 123(2) . . ?
C33A C34A C29 120.6(12) . . ?
C33A C34A H34A 119.7 . . ?
C29 C34A H34A 119.7 . . ?
C37A C36A C40A 119(5) . . ?
C37A C36A C33A 123(4) . . ?
C40A C36A C33A 118(4) . . ?
C36A C37A C38A 122(5) . . ?
C36A C37A H37A 119.2 . . ?
C38A C37A H37A 119.2 . . ?
N2A C38A C37A 125(5) . . ?
N2A C38A H38A 117.6 . . ?
C37A C38A H38A 117.6 . . ?
C39A N2A C38A 114(4) . . ?
N2A C39A C40A 126(5) . . ?
N2A C39A H39A 117.2 . . ?
C40A C39A H39A 117.2 . . ?
C36A C40A C39A 115(4) . . ?
C36A C40A H40A 122.7 . . ?
C39A C40A H40A 122.7 . . ?

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
Dy2 O2 C1 O1 0(3) . . . . ?
Dy2 O2 C1 C2 -178.8(11) . . . . ?
Dy1 O1 C1 O2 0(4) . . . . ?
Dy1 O1 C1 C2 178.7(13) . . . . ?
O2 C1 C2 C3 178(2) . . . . ?
O1 C1 C2 C3 -1(3) . . . . ?
O2 C1 C2 C7 -4(3) . . . . ?
O1 C1 C2 C7 177.9(18) . . . . ?
C7 C2 C3 C4 3(4) . . . . ?
C1 C2 C3 C4 -178(2) . . . . ?
C2 C3 C4 C5 -3(4) . . . . ?
C3 C4 C5 C6 0(4) . . . . ?
C3 C4 C5 C8 -179(2) . . . . ?
C4 C5 C6 C7 1(3) . . . . ?
C8 C5 C6 C7 -179.2(19) . . . . ?
C4 C5 C6 C9 -177(2) . . . . ?
C8 C5 C6 C9 2(3) . . . . ?
C3 C2 C7 C6 -2(3) . . . . ?
C1 C2 C7 C6 179.8(17) . . . . ?
C5 C6 C7 C2 -1(3) . . . . ?
C9 C6 C7 C2 177.8(17) . . . . ?
Dy2 O4 C8 O3 -10(2) 1_554 . . . ?
Dy2 O4 C8 C5 167.9(17) 1_554 . . . ?
Dy2 O3 C8 O4 11(2) 1_554 . . . ?
Dy2 O3 C8 C5 -167.5(15) 1_554 . . . ?
C4 C5 C8 O4 150(2) . . . . ?
C6 C5 C8 O4 -29(3) . . . . ?
C4 C5 C8 O3 -32(3) . . . . ?
C6 C5 C8 O3 149(2) . . . . ?
C4 C5 C8 Dy2 -96(7) . . . 1_554 ?
C6 C5 C8 Dy2 85(7) . . . 1_554 ?
C5 C6 C9 C10 133(2) . . . . ?
C7 C6 C9 C10 -45(2) . . . . ?
C5 C6 C9 C13 -46(3) . . . . ?
C7 C6 C9 C13 135.8(16) . . . . ?
C13 C9 C10 C11 2(2) . . . . ?
C6 C9 C10 C11 -177.6(15) . . . . ?
C12 N1 C11 C10 0(2) . . . . ?
Dy2 N1 C11 C10 172.2(14) 3_666 . . . ?
C9 C10 C11 N1 0(3) . . . . ?
C11 N1 C12 C13 -1(2) . . . . ?
Dy2 N1 C12 C13 -173.1(11) 3_666 . . . ?
N1 C12 C13 C9 3(2) . . . . ?
C10 C9 C13 C12 -3(2) . . . . ?
C6 C9 C13 C12 176.4(14) . . . . ?
O5 C14 C15 C16 -75.2(18) 4_575 . . . ?
O5 C14 C15 C16 111.1(16) . . . . ?
O5 C14 C15 C20 108.1(17) 4_575 . . . ?
O5 C14 C15 C20 -66(2) . . . . ?
Dy1 O7 C21 O6 0.000(7) 1_455 . . . ?
Dy1 O7 C21 C18 180.000(6) 1_455 . . . ?
Dy1 O6 C21 O7 0.000(6) 1_455 . . . ?
Dy1 O6 C21 C18 180.000(6) 1_455 . . . ?
C17 C18 C21 O7 161.7(9) . . . . ?
C19 C18 C21 O7 -20.9(11) . . . . ?
C17 C18 C21 O6 -18.3(9) . . . . ?
C19 C18 C21 O6 159.1(11) . . . . ?
O5 C14 O5 Dy2 154.2(11) 4_575 . . . ?
C15 C14 O5 Dy2 -32(3) . . . . ?
Dy1 C14 O5 Dy2 154(2) . . . . ?
O5 C14 O5 Dy1 0.2(19) 4_575 . . . ?
C15 C14 O5 Dy1 173.9(15) . . . . ?
C20 C15 C16 C17 -0.6(8) . . . . ?
C14 C15 C16 C17 -177.5(6) . . . . ?
C15 C16 C17 C18 -1.4(8) . . . . ?
C19 C18 C17 C16 3.7(16) . . . . ?
C21 C18 C17 C16 -178.9(6) . . . . ?
C17 C18 C19 C20 -4(2) . . . . ?
C21 C18 C19 C20 178.5(13) . . . . ?
C18 C19 C20 C15 2(2) . . . . ?
C18 C19 C20 C27 178(2) . . . . ?
C16 C15 C20 C19 0.2(18) . . . . ?
C14 C15 C20 C19 176.8(13) . . . . ?
C16 C15 C20 C27 -175.8(19) . . . . ?
C14 C15 C20 C27 1(2) . . . . ?
C27 C23 C24 N3 0.0 . . . . ?
C23 C24 N3 C25 0.0 . . . . ?
C24 N3 C25 C26 0.0 . . . . ?
N3 C25 C26 C27 0.0 . . . . ?
C25 C26 C27 C23 0.0 . . . . ?
C25 C26 C27 C20 171(2) . . . . ?
C24 C23 C27 C26 0.0 . . . . ?
C24 C23 C27 C20 -172(2) . . . . ?
C19 C20 C27 C26 -41(3) . . . . ?
C15 C20 C27 C26 135.4(17) . . . . ?
C19 C20 C27 C23 131.0(18) . . . . ?
C15 C20 C27 C23 -53(3) . . . . ?
Dy2 O9 C28 O8 -1(2) . . . . ?
Dy2 O9 C28 C29 179.0(14) . . . . ?
Dy2 O8 C28 O9 1.2(19) . . . . ?
Dy2 O8 C28 C29 -179.0(16) . . . . ?
O9 C28 C29 C30A -155(3) . . . . ?
O8 C28 C29 C30A 25(4) . . . . ?
O9 C28 C29 C34 -27(3) . . . . ?
O8 C28 C29 C34 154(2) . . . . ?
O9 C28 C29 C34A 27(3) . . . . ?
O8 C28 C29 C34A -152(3) . . . . ?
O9 C28 C29 C30 168(2) . . . . ?
O8 C28 C29 C30 -12(3) . . . . ?
Dy2 O10 C35 O11 2.1(14) 1_455 . . . ?
Dy2 O10 C35 C32 -175.7(11) 1_455 . . . ?
Dy1 O11 C35 O10 -138.3(15) 1_455 . . . ?
Dy2 O11 C35 O10 -2.0(13) 1_455 . . . ?
Dy1 O11 C35 C32 40(3) 1_455 . . . ?
Dy2 O11 C35 C32 175.8(11) 1_455 . . . ?
Dy1 O11 C35 Dy2 -136.2(18) 1_455 . . 1_455 ?
C31A C32 C35 O10 69(3) . . . . ?
C33 C32 C35 O10 -56(3) . . . . ?
C33A C32 C35 O10 -115(3) . . . . ?
C31 C32 C35 O10 104(2) . . . . ?
C31A C32 C35 O11 -109(3) . . . . ?
C33 C32 C35 O11 126(2) . . . . ?
C33A C32 C35 O11 67(3) . . . . ?
C31 C32 C35 O11 -73(2) . . . . ?
C34 C29 C30 C31 19(4) . . . . ?
C28 C29 C30 C31 -175(3) . . . . ?
C29 C30 C31 C32 -2(5) . . . . ?
C33 C32 C31 C30 -17(4) . . . . ?
C35 C32 C31 C30 -179(3) . . . . ?
C31 C32 C33 C34 19(4) . . . . ?
C35 C32 C33 C34 180(3) . . . . ?
C31 C32 C33 C36 -171(3) . . . . ?
C35 C32 C33 C36 -11(5) . . . . ?
C30 C29 C34 C33 -17(4) . . . . ?
C28 C29 C34 C33 177(3) . . . . ?
C32 C33 C34 C29 -2(5) . . . . ?
C36 C33 C34 C29 -173(3) . . . . ?
C34 C33 C36 C40 133(4) . . . . ?
C32 C33 C36 C40 -37(5) . . . . ?
C34 C33 C36 C37 -50(5) . . . . ?
C32 C33 C36 C37 140(3) . . . . ?
C40 C36 C37 C38 -6(5) . . . . ?
C33 C36 C37 C38 177(3) . . . . ?
C36 C37 C38 N2 9(6) . . . . ?
C37 C38 N2 C39 -7(6) . . . . ?
C38 N2 C39 C40 2(6) . . . . ?
N2 C39 C40 C36 -1(6) . . . . ?
C37 C36 C40 C39 3(5) . . . . ?
C33 C36 C40 C39 -180(3) . . . . ?
C34A C29 C30A C31A 2(6) . . . . ?
C28 C29 C30A C31A -176(3) . . . . ?
C33A C32 C31A C30A 3(6) . . . . ?
C35 C32 C31A C30A 179(4) . . . . ?
C29 C30A C31A C32 -3(7) . . . . ?
C31A C32 C33A C34A -2(5) . . . . ?
C35 C32 C33A C34A -178(3) . . . . ?
C31A C32 C33A C36A -178(4) . . . . ?
C35 C32 C33A C36A 6(5) . . . . ?
C32 C33A C34A C29 1(6) . . . . ?
C36A C33A C34A C29 177(3) . . . . ?
C30A C29 C34A C33A -1(6) . . . . ?
C28 C29 C34A C33A 177(3) . . . . ?
C34A C33A C36A C37A -132(5) . . . . ?
C32 C33A C36A C37A 44(6) . . . . ?
C34A C33A C36A C40A 49(6) . . . . ?
C32 C33A C36A C40A -135(4) . . . . ?
C40A C36A C37A C38A -5(8) . . . . ?
C33A C36A C37A C38A 176(4) . . . . ?
C36A C37A C38A N2A 4(8) . . . . ?
C37A C38A N2A C39A 0(7) . . . . ?
C38A N2A C39A C40A -3(7) . . . . ?
C37A C36A C40A C39A 2(7) . . . . ?
C33A C36A C40A C39A -179(4) . . . . ?
N2A C39A C40A C36A 2(7) . . . . ?

_refine_diff_density_max         2.822
_refine_diff_density_min         -5.681
_refine_diff_density_rms         0.259



####################################################################### 
# 
# 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_an1gd_sq
_database_code_depnum_ccdc_archive 'CCDC 2019861'
loop_
_audit_author_name
_audit_author_address
ANGd
;Ningxia University
China
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C130 H75.89 Gd6 N10 O42), 1.5(H2 O)'
_chemical_formula_sum            'C65 H40.85 Gd3 N5 O22.50'
_chemical_formula_weight         1723.63
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Gd Gd -0.1653 3.9035 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.513(3)
_cell_length_b                   27.717(6)
_cell_length_c                   11.592(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.164(7)
_cell_angle_gamma                90
_cell_volume                     3616.0(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9769
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      27.26
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.768
_shelx_estimated_absorpt_T_min   0.663
_exptl_absorpt_coefficient_mu    2.793
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.583
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1676
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            70947
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         1.797
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7061
_reflns_number_total             8437
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.165
_refine_diff_density_min         -1.414
_refine_diff_density_rms         0.142
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     666
_refine_ls_number_reflns         8437
_refine_ls_number_restraints     505
_refine_ls_R_factor_all          0.0532
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0474P)²+15.2618P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1031
_refine_ls_wR_factor_ref         0.1086
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 C18-C17 \\sim C18A-C17
 with sigma of 0.02
 C19A-C18A \\sim C19-C18
 with sigma of 0.02
 C20-C19 \\sim C20A-C19A
 with sigma of 0.02
 C20A-C15A \\sim C20-C15
 with sigma of 0.02
 C16-C15 \\sim C16-C15A
 with sigma of 0.02
 C15-C14 \\sim C15A-C14A
 with sigma of 0.02
 O5-C14A \\sim O5-C14
 with sigma of 0.02
 O4A-C14A \\sim O4-C14
 with sigma of 0.02
 O6-C26 \\sim O6A-C26A
 with sigma of 0.02
 C26-C18 \\sim C26A-C18A
 with sigma of 0.02
 O19-C27 \\sim O9-C27
 with sigma of 0.02
 Gd2-O19 \\sim Gd2-O9
 with sigma of 0.02
3. Restrained planarity
 C14A, C15A, C16, C17, C19A, C20A, C18A, C26A
 with sigma of 0.1
 O6A, O7A, C18A, C26A
 with sigma of 0.1
 O4A, O5, C14A, C15A
 with sigma of 0.1
4. Rigid body (RIGU) restrains
 N1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O4, O5, O6, O7, C14, C15, C16, C18, C19, C20, C26, C17
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O4A, O5, O6A, O7A, C14A, C15A, C16, C17, C18A, C19A, C20A, C26A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O8, O9, O10, O11, N3, C00D, C27, C28, C29, C30, C31, C32, C33, C34, C35, C36,
 C37, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O8, O9, O10, O11, N7, C00D, C27, C28, C29A, C30A, C31, C32A, C33A, C34A, C35A,
  C36A, C37A, C38A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(N7)=Sof(H7)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(H33A)=Sof(C34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=
 Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(O19)=1-FVAR(1)
 Sof(O9)=Sof(N3)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(C32)=Sof(H32)=Sof(C33)=
 Sof(H33)=Sof(C34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=FVAR(1)
 Sof(O4A)=Sof(O6A)=Sof(O7A)=Sof(C14A)=Sof(C15A)=Sof(H16A)=Sof(C18A)=Sof(C19A)=
 Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C26A)=1-FVAR(2)
 Sof(O4)=Sof(O6)=Sof(O7)=Sof(C14)=Sof(C15)=Sof(H16)=Sof(C18)=Sof(C19)=Sof(H19)=
 Sof(C20)=Sof(H20)=Sof(C26)=FVAR(2)
 Fixed Sof: C3(0.5) H3(0.5) C4(0.5) C6(0.5) H6(0.5) C7(0.5) H7A(0.5) C8(0.5)
 C9(0.5) H9(0.5) C10(0.5) H10(0.5) N1(0.5) C11(0.5) H11(0.5) C12(0.5) H12A(0.5)
 O13(0.5) H13A(0.5) H13B(0.5) O14(0.25) H14A(0.25) H14B(0.25)
6.a Riding coordinates:
 O12(H12), O13(H13A,H13B), O14(H14A,H14B)
6.b Aromatic/amide H refined with riding coordinates:
 N7(H7), C3(H3), C6(H6), C7(H7A), C9(H9), C10(H10), C11(H11), C12(H12A),
 C16(H16), C16(H16A), C19(H19), C19A(H19A), C20(H20), C20A(H20A), C22(H22),
 C23(H23), C24(H24), C25(H25), C29(H29), C29A(H29A), C32(H32), C32A(H32A),
 C33(H33), C33A(H33A), C35(H35), C35A(H35A), C36(H36), C36A(H36A), C37(H37),
 C37A(H37A), C38(H38), C38A(H38A)
6.c Fitted hexagon refined as free rotating group:
 C8(C9,C10,N1,C11,C12)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.77150(3) 0.750000 0.82355(3) 0.02295(9) Uani 1 2 d S T P . .
Gd2 Gd 0.59098(2) 0.62603(2) 0.87352(2) 0.02423(8) Uani 1 1 d D . . . .
O1 O 0.9793(5) 0.750000 0.9255(5) 0.0496(16) Uani 1 2 d S T P A .
O2 O 0.9411(5) 0.750000 0.7353(6) 0.069(2) Uani 1 2 d S T P A .
O3 O 1.5691(3) 0.78913(13) 0.8334(3) 0.0305(8) Uani 1 1 d . . . . .
O4 O 0.701(2) 0.7019(8) 0.656(3) 0.035(4) Uani 0.56(4) 1 d D U . A 1
O4A O 0.730(3) 0.6960(10) 0.663(4) 0.033(5) Uani 0.44(4) 1 d D U . A 2
O5 O 0.6121(4) 0.63177(14) 0.6768(3) 0.0373(9) Uani 1 1 d D U . . .
O12 O 0.7567(5) 0.750000 1.0308(4) 0.0347(12) Uani 1 2 d S T P A .
H12 H 0.723247 0.724120 1.046002 0.052 Uiso 1 1 d R . . . .
O6 O 0.620(2) 0.6703(6) 0.0595(12) 0.041(3) Uani 0.56(4) 1 d D U . A 1
O6A O 0.664(3) 0.6597(8) 0.0669(14) 0.038(4) Uani 0.44(4) 1 d D U . A 2
O7 O 0.654(2) 0.5922(7) 0.0738(15) 0.030(3) Uani 0.56(4) 1 d . U . A 1
O7A O 0.638(3) 0.5812(8) 0.073(2) 0.037(4) Uani 0.44(4) 1 d . U . A 2
O8 O 0.3755(4) 0.63012(18) 0.7703(4) 0.0543(12) Uani 1 1 d . U . . .
O9 O 0.4203(9) 0.6323(5) 0.9637(9) 0.053(4) Uani 0.528(5) 1 d D U . B -1
O10 O -0.2033(3) 0.66614(14) 0.8913(3) 0.0349(8) Uani 1 1 d . U . . .
O11 O -0.2132(3) 0.58719(15) 0.8830(4) 0.0408(9) Uani 1 1 d . U . . .
N2 N 0.4606(4) 0.45882(17) 0.1997(4) 0.0376(11) Uani 1 1 d . . . . .
N3 N -0.0007(14) 0.5308(6) 1.2850(13) 0.091(5) Uani 0.528(5) 1 d . U . B -1
N7 N -0.0053(18) 0.6764(9) 1.3363(18) 0.119(7) Uani 0.472(5) 1 d . U . B -2
H7 H -0.008229 0.681320 1.408908 0.143 Uiso 0.472(5) 1 calc R . . B -2
C00D C -0.1547(4) 0.62532(19) 0.8878(5) 0.0300(9) Uani 1 1 d . U . . .
C1 C 1.0142(6) 0.750000 0.8322(7) 0.0310(16) Uani 1 2 d S T P . .
C2 C 1.1453(7) 0.750000 0.8319(7) 0.0362(16) Uani 1 2 d S TU P A .
C3 C 1.1818(9) 0.7662(4) 0.7292(10) 0.039(3) Uani 0.5 1 d . U . A -1
H3 H 1.126067 0.777109 0.664293 0.047 Uiso 0.5 1 calc R . . A -1
C4 C 1.3005(9) 0.7656(4) 0.7267(10) 0.040(3) Uani 0.5 1 d . U . A -1
C5 C 1.3835(6) 0.750000 0.8272(7) 0.0294(14) Uani 1 2 d S TU P . .
C6 C 1.3461(8) 0.7378(4) 0.9278(9) 0.037(4) Uani 0.5 1 d . U . A -1
H6 H 1.401345 0.728780 0.995047 0.045 Uiso 0.5 1 calc R . . A -1
C7 C 1.2250(8) 0.7389(4) 0.9299(10) 0.037(4) Uani 0.5 1 d . U . A -1
H7A H 1.200059 0.731983 0.999378 0.045 Uiso 0.5 1 calc R . . A -1
C8 C 1.3368(8) 0.7779(4) 0.6108(6) 0.061(3) Uani 0.5 1 d . U . A -1
C9 C 1.4040(8) 0.7456(4) 0.5606(8) 0.086(4) Uani 0.5 1 d G U . A -1
H9 H 1.431225 0.717186 0.600035 0.104 Uiso 0.5 1 calc R . . A -1
C10 C 1.4306(9) 0.7556(6) 0.4516(8) 0.126(6) Uani 0.5 1 d G U . A -1
H10 H 1.475611 0.733924 0.418022 0.151 Uiso 0.5 1 calc R . . A -1
N1 N 1.3900(10) 0.7980(6) 0.3927(7) 0.114(5) Uani 0.5 1 d G U . A -1
C11 C 1.3227(11) 0.8304(5) 0.4428(9) 0.111(6) Uani 0.5 1 d G U . A -1
H11 H 1.295517 0.858738 0.403379 0.133 Uiso 0.5 1 calc R . . A -1
C12 C 1.2961(10) 0.8203(4) 0.5518(9) 0.080(4) Uani 0.5 1 d G U . A -1
H12A H 1.251131 0.842000 0.585392 0.096 Uiso 0.5 1 calc R . . A -1
C13 C 1.5147(6) 0.750000 0.8301(6) 0.0238(14) Uani 1 2 d S T P A .
C14 C 0.653(2) 0.6628(7) 0.6166(15) 0.028(2) Uani 0.56(4) 1 d D U . A 1
C14A C 0.671(2) 0.6593(7) 0.6251(18) 0.028(4) Uani 0.44(4) 1 d D U . A 2
C15 C 0.647(2) 0.6523(5) 0.4869(15) 0.040(3) Uani 0.56(4) 1 d D U . A 1
C15A C 0.6655(16) 0.6475(5) 0.4963(17) 0.034(4) Uani 0.44(4) 1 d D U . A 2
C16 C 0.6060(5) 0.6078(2) 0.4398(4) 0.0348(11) Uani 1 1 d D U . . .
H16 H 0.581566 0.584727 0.487899 0.042 Uiso 0.56(4) 1 calc R . . A 1
H16A H 0.567879 0.587088 0.482951 0.042 Uiso 0.44(4) 1 calc R . . A 2
C17 C 0.6009(5) 0.5975(2) 0.3208(4) 0.0340(11) Uani 1 1 d D U . . .
C18 C 0.6311(18) 0.6364(6) 0.2502(11) 0.029(3) Uani 0.56(4) 1 d D U . A 1
C18A C 0.6624(18) 0.6269(6) 0.2535(13) 0.024(3) Uani 0.44(4) 1 d D U . A 2
C19 C 0.672(3) 0.6812(7) 0.3011(12) 0.046(5) Uani 0.56(4) 1 d D U . A 1
H19 H 0.694623 0.705246 0.254319 0.055 Uiso 0.56(4) 1 calc R . . A 1
C19A C 0.720(2) 0.6673(8) 0.3112(13) 0.032(4) Uani 0.44(4) 1 d D U . A 2
H19A H 0.756176 0.688880 0.268629 0.038 Uiso 0.44(4) 1 calc R . . A 2
C20 C 0.680(3) 0.6895(8) 0.4195(12) 0.053(6) Uani 0.56(4) 1 d D U . A 1
H20 H 0.705116 0.719083 0.453355 0.064 Uiso 0.56(4) 1 calc R . . A 1
C20A C 0.7243(19) 0.6762(8) 0.4293(13) 0.033(4) Uani 0.44(4) 1 d D U . A 2
H20A H 0.768315 0.702380 0.464924 0.039 Uiso 0.44(4) 1 calc R . . A 2
C21 C 0.5495(5) 0.5502(2) 0.2758(4) 0.0344(12) Uani 1 1 d . . . . .
C22 C 0.5850(6) 0.5092(2) 0.3422(5) 0.0466(15) Uani 1 1 d . . . . .
H22 H 0.639478 0.511511 0.413678 0.056 Uiso 1 1 calc R . . . .
C23 C 0.5390(6) 0.4645(2) 0.3015(5) 0.0456(15) Uani 1 1 d . . . . .
H23 H 0.564005 0.437331 0.347089 0.055 Uiso 1 1 calc R . . . .
C24 C 0.4242(5) 0.4986(2) 0.1381(5) 0.0386(13) Uani 1 1 d . . . . .
H24 H 0.368216 0.495431 0.067899 0.046 Uiso 1 1 calc R . . . .
C25 C 0.4646(5) 0.5442(2) 0.1724(5) 0.0386(13) Uani 1 1 d . . . . .
H25 H 0.435288 0.570823 0.126589 0.046 Uiso 1 1 calc R . . . .
C26 C 0.636(2) 0.6315(7) 0.1218(12) 0.031(3) Uani 0.56(4) 1 d D U . A 1
C26A C 0.6532(19) 0.6208(8) 0.1230(15) 0.026(4) Uani 0.44(4) 1 d D U . A 2
C27 C 0.3427(5) 0.6246(2) 0.8645(6) 0.0413(12) Uani 1 1 d D U . . .
C28 C 0.2127(5) 0.6218(2) 0.8674(6) 0.0405(12) Uani 1 1 d . U . . .
C29 C 0.1780(9) 0.5996(4) 0.9545(10) 0.039(2) Uani 0.528(5) 1 d . U . B -1
H29 H 0.234947 0.583512 1.010046 0.047 Uiso 0.528(5) 1 calc R . . B -1
C29A C 0.1827(11) 0.6389(5) 0.9854(13) 0.045(3) Uani 0.472(5) 1 d . U . B -2
H29A H 0.242563 0.648720 1.048079 0.054 Uiso 0.472(5) 1 calc R . . B -2
C30 C 0.0601(9) 0.5986(4) 0.9683(10) 0.036(2) Uani 0.528(5) 1 d . U . B -1
C30A C 0.0639(10) 0.6393(5) 0.9953(12) 0.040(2) Uani 0.472(5) 1 d . U . B -2
C31 C -0.0244(5) 0.6229(2) 0.8846(5) 0.0361(11) Uani 1 1 d . U . . .
C32 C 0.0046(11) 0.6378(5) 0.7756(11) 0.037(3) Uani 0.528(5) 1 d . U . B -1
H32 H -0.054890 0.648021 0.713176 0.045 Uiso 0.528(5) 1 calc R . . B -1
C32A C 0.0119(13) 0.6136(7) 0.7925(14) 0.050(4) Uani 0.472(5) 1 d . U . B -2
H32A H -0.044326 0.607003 0.724026 0.061 Uiso 0.472(5) 1 calc R . . B -2
C33 C 0.1221(10) 0.6367(4) 0.7638(11) 0.037(2) Uani 0.528(5) 1 d . U . B -1
H33 H 0.142887 0.645142 0.693193 0.044 Uiso 0.528(5) 1 calc R . . B -1
C33A C 0.1328(12) 0.6125(7) 0.7864(15) 0.049(3) Uani 0.472(5) 1 d . U . B -2
H33A H 0.151676 0.603986 0.714948 0.059 Uiso 0.472(5) 1 calc R . . B -2
C34 C 0.0341(10) 0.5755(5) 1.0756(10) 0.047(3) Uani 0.528(5) 1 d . U . B -1
C34A C 0.0306(12) 0.6529(7) 1.1082(13) 0.059(3) Uani 0.472(5) 1 d . U . B -2
C35 C -0.0390(14) 0.5972(7) 1.1430(13) 0.065(4) Uani 0.528(5) 1 d . U . B -1
H35 H -0.079186 0.625682 1.118342 0.078 Uiso 0.528(5) 1 calc R . . B -1
C35A C -0.0408(18) 0.6278(9) 1.1621(19) 0.080(5) Uani 0.472(5) 1 d . U . B -2
H35A H -0.080265 0.601346 1.122723 0.096 Uiso 0.472(5) 1 calc R . . B -2
C36 C -0.050(2) 0.5746(8) 1.2497(16) 0.105(7) Uani 0.528(5) 1 d . U . B -1
H36 H -0.093228 0.590376 1.297941 0.126 Uiso 0.528(5) 1 calc R . . B -1
C36A C -0.0598(18) 0.6382(10) 1.2702(18) 0.091(6) Uani 0.472(5) 1 d . U . B -2
H36A H -0.111661 0.618892 1.301386 0.109 Uiso 0.472(5) 1 calc R . . B -2
C37 C 0.0707(17) 0.5108(6) 1.2175(15) 0.081(5) Uani 0.528(5) 1 d . U . B -1
H37 H 0.112285 0.483093 1.246542 0.097 Uiso 0.528(5) 1 calc R . . B -1
C37A C 0.050(2) 0.7036(11) 1.277(2) 0.125(9) Uani 0.472(5) 1 d . U . B -2
H37A H 0.075782 0.733051 1.311397 0.150 Uiso 0.472(5) 1 calc R . . B -2
C38 C 0.0869(12) 0.5277(6) 1.1116(13) 0.061(3) Uani 0.528(5) 1 d . U . B -1
H38 H 0.128549 0.510303 1.064932 0.073 Uiso 0.528(5) 1 calc R . . B -1
C38A C 0.0776(17) 0.6946(8) 1.1650(15) 0.077(5) Uani 0.472(5) 1 d . U . B -2
H38A H 0.124440 0.715598 1.131837 0.093 Uiso 0.472(5) 1 calc R . . B -2
O13 O 0.403(2) 0.7022(9) 1.1760(14) 0.226(14) Uani 0.5 1 d . . . . .
H13A H 0.431497 0.676160 1.154892 0.340 Uiso 0.5 1 d R . . . .
H13B H 0.412647 0.699870 1.250432 0.340 Uiso 0.5 1 d R . . . .
O14 O 0.9517(14) 0.750000 0.4930(13) 0.086(6) Uani 0.5 2 d S T P . .
H14A H 0.974398 0.760170 0.563295 0.129 Uiso 0.25 1 d R . . . .
H14B H 0.946978 0.719570 0.499995 0.129 Uiso 0.25 1 d R . . . .
O19 O 0.4155(9) 0.6105(5) 0.9504(10) 0.047(4) Uani 0.472(5) 1 d D . . 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 O1 2.435(6) . ?
Gd1 O2 2.388(6) . ?
Gd1 O3 2.595(3) 4_475 ?
Gd1 O3 2.595(3) 1_455 ?
Gd1 O4 2.35(3) 4_575 ?
Gd1 O4 2.35(3) . ?
Gd1 O4A 2.35(3) 4_575 ?
Gd1 O4A 2.35(3) . ?
Gd1 O12 2.444(5) . ?
Gd1 O10 2.451(4) 1_655 ?
Gd1 O10 2.451(4) 4_675 ?
Gd2 O3 2.400(4) 4_475 ?
Gd2 O5 2.349(4) . ?
Gd2 O6 2.441(15) 1_556 ?
Gd2 O6A 2.410(17) 1_556 ?
Gd2 O7 2.467(18) 1_556 ?
Gd2 O7A 2.58(3) 1_556 ?
Gd2 O8 2.519(4) . ?
Gd2 O9 2.419(10) . ?
Gd2 O10 2.585(4) 1_655 ?
Gd2 O11 2.479(4) 1_655 ?
Gd2 N2 2.528(5) 3_666 ?
Gd2 O19 2.413(11) . ?
O1 C1 1.231(10) . ?
O1 C1 1.231(10) 4_575 ?
O2 C1 1.253(10) . ?
O2 C1 1.253(10) 4_575 ?
O3 C13 1.249(5) . ?
O4 C14 1.258(11) . ?
O4A C14A 1.252(13) . ?
O5 C14 1.258(11) . ?
O5 C14A 1.253(13) . ?
O12 H12 0.8499 . ?
O12 H12 0.8499 4_575 ?
O6 C26 1.285(11) . ?
O6A C26A 1.277(13) . ?
O7 C26 1.262(16) . ?
O7A C26A 1.23(2) . ?
O8 C27 1.238(8) . ?
O9 C27 1.316(12) . ?
O10 C00D 1.267(6) . ?
O11 C00D 1.249(6) . ?
N2 C23 1.336(7) . ?
N2 C24 1.333(7) . ?
N3 C36 1.37(2) . ?
N3 C37 1.37(2) . ?
N7 H7 0.8600 . ?
N7 C36A 1.38(3) . ?
N7 C37A 1.28(3) . ?
C00D C31 1.510(7) . ?
C1 C1 0.000(16) 4_575 ?
C1 C2 1.509(10) . ?
C2 C3 1.416(13) . ?
C2 C7 1.338(13) . ?
C3 H3 0.9300 . ?
C3 C4 1.373(14) . ?
C4 C5 1.410(13) . ?
C4 C8 1.528(13) . ?
C5 C6 1.369(12) . ?
C5 C13 1.504(9) . ?
C6 H6 0.9300 . ?
C6 C7 1.400(12) . ?
C7 H7A 0.9300 . ?
C8 C9 1.3900 . ?
C8 C12 1.3900 . ?
C9 H9 0.9300 . ?
C9 C10 1.3900 . ?
C10 H10 0.9300 . ?
C10 N1 1.3900 . ?
N1 C11 1.3900 . ?
C11 H11 0.9300 . ?
C11 C12 1.3900 . ?
C12 H12A 0.9300 . ?
C14 C15 1.520(11) . ?
C14A C15A 1.517(13) . ?
C15 C16 1.393(12) . ?
C15 C20 1.389(13) . ?
C15A C16 1.387(14) . ?
C15A C20A 1.384(14) . ?
C16 H16 0.9300 . ?
C16 H16A 0.9300 . ?
C16 C17 1.398(7) . ?
C17 C18 1.441(11) . ?
C17 C18A 1.417(12) . ?
C17 C21 1.487(7) . ?
C18 C19 1.411(12) . ?
C18 C26 1.507(11) . ?
C18A C19A 1.397(14) . ?
C18A C26A 1.503(13) . ?
C19 H19 0.9300 . ?
C19 C20 1.376(12) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.381(13) . ?
C20 H20 0.9300 . ?
C20A H20A 0.9300 . ?
C21 C22 1.385(8) . ?
C21 C25 1.387(7) . ?
C22 H22 0.9300 . ?
C22 C23 1.390(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.375(8) . ?
C25 H25 0.9300 . ?
C27 C28 1.507(8) . ?
C27 O19 1.223(12) . ?
C28 C29 1.315(12) . ?
C28 C29A 1.553(15) . ?
C28 C33 1.474(13) . ?
C28 C33A 1.197(17) . ?
C29 H29 0.9300 . ?
C29 C30 1.399(14) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.396(16) . ?
C30 C31 1.393(12) . ?
C30 C34 1.485(15) . ?
C30A C31 1.529(14) . ?
C30A C34A 1.487(19) . ?
C31 C32 1.434(13) . ?
C31 C32A 1.253(16) . ?
C32 H32 0.9300 . ?
C32 C33 1.388(15) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.409(18) . ?
C33 H33 0.9300 . ?
C33A H33A 0.9300 . ?
C34 C35 1.399(19) . ?
C34 C38 1.480(19) . ?
C34A C35A 1.33(2) . ?
C34A C38A 1.38(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.42(2) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.35(3) . ?
C36 H36 0.9300 . ?
C36A H36A 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.362(19) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.42(2) . ?
C38 H38 0.9300 . ?
C38A H38A 0.9300 . ?
O13 H13A 0.8502 . ?
O13 H13B 0.8494 . ?
O14 H14A 0.8499 . ?
O14 H14A 0.8499 4_575 ?
O14 H14B 0.8500 4_575 ?
O14 H14B 0.8501 . ?

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
O1 Gd1 O3 141.11(13) . 4_475 ?
O1 Gd1 O3 141.11(13) . 1_455 ?
O1 Gd1 O12 77.76(19) . . ?
O1 Gd1 O10 78.86(9) . 4_675 ?
O1 Gd1 O10 78.86(9) . 1_655 ?
O2 Gd1 O1 53.1(2) . . ?
O2 Gd1 O3 147.37(13) . 1_455 ?
O2 Gd1 O3 147.37(13) . 4_475 ?
O2 Gd1 O12 130.8(2) . . ?
O2 Gd1 O10 94.87(10) . 4_675 ?
O2 Gd1 O10 94.87(10) . 1_655 ?
O3 Gd1 O3 49.41(16) 4_475 1_455 ?
O4 Gd1 O1 122.3(7) 4_575 . ?
O4 Gd1 O1 122.3(7) . . ?
O4 Gd1 O2 79.6(8) . . ?
O4 Gd1 O2 79.6(8) 4_575 . ?
O4 Gd1 O3 96.6(7) . 1_455 ?
O4 Gd1 O3 96.6(7) 4_575 4_475 ?
O4 Gd1 O3 69.0(8) 4_575 1_455 ?
O4 Gd1 O3 69.0(8) . 4_475 ?
O4 Gd1 O4 69.0(16) 4_575 . ?
O4 Gd1 O12 136.6(8) . . ?
O4 Gd1 O12 136.6(8) 4_575 . ?
O4 Gd1 O10 142.9(8) . 4_675 ?
O4 Gd1 O10 74.0(8) . 1_655 ?
O4 Gd1 O10 142.9(8) 4_575 1_655 ?
O4 Gd1 O10 74.0(8) 4_575 4_675 ?
O4A Gd1 O1 113.5(8) 4_575 . ?
O4A Gd1 O1 113.5(8) . . ?
O4A Gd1 O2 73.2(9) 4_575 . ?
O4A Gd1 O2 73.2(9) . . ?
O4A Gd1 O12 136.9(11) 4_575 . ?
O4A Gd1 O12 136.9(11) . . ?
O12 Gd1 O3 72.97(14) . 4_475 ?
O12 Gd1 O3 72.97(14) . 1_455 ?
O12 Gd1 O10 73.34(9) . 4_675 ?
O12 Gd1 O10 73.34(9) . 1_655 ?
O10 Gd1 O3 115.40(12) 4_675 4_475 ?
O10 Gd1 O3 68.67(12) 4_675 1_455 ?
O10 Gd1 O3 68.67(12) 1_655 4_475 ?
O10 Gd1 O3 115.40(12) 1_655 1_455 ?
O10 Gd1 O10 143.02(19) 4_675 1_655 ?
O3 Gd2 O6 70.6(4) 4_475 1_556 ?
O3 Gd2 O6A 78.6(5) 4_475 1_556 ?
O3 Gd2 O7 123.5(4) 4_475 1_556 ?
O3 Gd2 O7A 129.7(5) 4_475 1_556 ?
O3 Gd2 O8 79.11(14) 4_475 . ?
O3 Gd2 O9 87.2(3) 4_475 . ?
O3 Gd2 O10 69.59(12) 4_475 1_655 ?
O3 Gd2 O11 119.44(12) 4_475 1_655 ?
O3 Gd2 N2 147.02(14) 4_475 3_666 ?
O3 Gd2 O19 100.6(3) 4_475 . ?
O5 Gd2 O3 76.93(13) . 4_475 ?
O5 Gd2 O6 143.1(3) . 1_556 ?
O5 Gd2 O6A 142.2(5) . 1_556 ?
O5 Gd2 O7 150.3(5) . 1_556 ?
O5 Gd2 O7A 149.1(7) . 1_556 ?
O5 Gd2 O8 80.16(15) . . ?
O5 Gd2 O9 132.4(3) . . ?
O5 Gd2 O10 76.56(13) . 1_655 ?
O5 Gd2 O11 78.06(15) . 1_655 ?
O5 Gd2 N2 78.60(14) . 3_666 ?
O5 Gd2 O19 129.6(3) . . ?
O6 Gd2 O7 53.2(4) 1_556 1_556 ?
O6 Gd2 O7A 59.0(6) 1_556 1_556 ?
O6 Gd2 O8 109.6(6) 1_556 . ?
O6 Gd2 O10 76.1(5) 1_556 1_655 ?
O6 Gd2 O11 102.9(6) 1_556 1_655 ?
O6 Gd2 N2 138.0(3) 1_556 3_666 ?
O6A Gd2 O8 122.6(8) 1_556 . ?
O6A Gd2 O19 83.1(7) 1_556 . ?
O7 Gd2 O7A 7.7(7) 1_556 1_556 ?
O7 Gd2 O8 122.0(6) 1_556 . ?
O7 Gd2 O10 90.2(5) 1_556 1_655 ?
O7 Gd2 O11 73.0(5) 1_556 1_655 ?
O7 Gd2 N2 88.0(4) 1_556 3_666 ?
O8 Gd2 O7A 116.5(8) . 1_556 ?
O8 Gd2 O10 144.33(14) . 1_655 ?
O8 Gd2 N2 75.19(16) . 3_666 ?
O9 Gd2 O6 63.6(6) . 1_556 ?
O9 Gd2 O7 74.2(6) . 1_556 ?
O9 Gd2 O7A 71.5(8) . 1_556 ?
O9 Gd2 O8 52.7(3) . . ?
O9 Gd2 O10 138.5(3) . 1_655 ?
O9 Gd2 O11 145.7(3) . 1_655 ?
O9 Gd2 N2 93.3(3) . 3_666 ?
O11 Gd2 O7A 74.6(8) 1_655 1_556 ?
O11 Gd2 O8 146.67(15) 1_655 . ?
O11 Gd2 O10 51.25(13) 1_655 1_655 ?
O11 Gd2 N2 75.99(15) 1_655 3_666 ?
N2 Gd2 O7A 81.0(5) 3_666 1_556 ?
N2 Gd2 O10 124.97(14) 3_666 1_655 ?
O19 Gd2 O8 50.7(3) . . ?
C1 O1 Gd1 92.5(5) . . ?
C1 O1 Gd1 92.5(5) 4_575 . ?
C1 O1 C1 0.0(2) 4_575 . ?
C1 O2 Gd1 94.1(5) . . ?
C1 O2 Gd1 94.1(5) 4_575 . ?
C1 O2 C1 0.0(5) 4_575 . ?
Gd2 O3 Gd1 111.05(13) 4_675 1_655 ?
C13 O3 Gd1 94.9(3) . 1_655 ?
C13 O3 Gd2 152.7(4) . 4_675 ?
C14 O4 Gd1 147(3) . . ?
C14A O4A Gd1 143(3) . . ?
C14 O5 Gd2 135.4(8) . . ?
C14A O5 Gd2 133.0(11) . . ?
Gd1 O12 H12 109.4 . . ?
Gd1 O12 H12 109.43(6) . 4_575 ?
H12 O12 H12 115.1 . 4_575 ?
C26 O6 Gd2 93.1(8) . 1_554 ?
C26 O7 Gd2 92.5(9) . 1_554 ?
C27 O8 Gd2 91.6(4) . . ?
C27 O9 Gd2 94.3(6) . . ?
Gd1 O10 Gd2 109.74(13) 1_455 1_455 ?
C00D O10 Gd1 149.3(3) . 1_455 ?
C00D O10 Gd2 91.0(3) . 1_455 ?
C00D O11 Gd2 96.4(3) . 1_455 ?
C23 N2 Gd2 118.2(4) . 3_666 ?
C24 N2 Gd2 124.5(4) . 3_666 ?
C24 N2 C23 116.9(5) . . ?
C37 N3 C36 116.8(14) . . ?
C36A N7 H7 124.0 . . ?
C37A N7 H7 124.0 . . ?
C37A N7 C36A 111.9(19) . . ?
O10 C00D C31 119.3(5) . . ?
O11 C00D O10 121.3(5) . . ?
O11 C00D C31 119.4(5) . . ?
O1 C1 O2 120.3(7) . . ?
O1 C1 C2 120.9(7) . . ?
O2 C1 C2 118.7(7) . . ?
C1 C1 O1 0(10) 4_575 . ?
C1 C1 O2 0(10) 4_575 . ?
C1 C1 C2 0(10) 4_575 . ?
C1 C2 C1 0.000(2) 4_575 . ?
C3 C2 C1 118.4(7) . . ?
C3 C2 C1 118.4(7) . 4_575 ?
C7 C2 C1 120.4(8) . . ?
C7 C2 C1 120.4(8) . 4_575 ?
C7 C2 C3 121.0(8) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.1(10) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C5 119.4(10) . . ?
C3 C4 C8 118.3(9) . . ?
C5 C4 C8 122.1(8) . . ?
C4 C5 C13 121.4(7) . . ?
C6 C5 C4 120.0(8) . . ?
C6 C5 C13 118.4(7) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(9) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 119.9(10) . . ?
C2 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
C9 C8 C4 120.2(8) . . ?
C9 C8 C12 120.0 . . ?
C12 C8 C4 119.7(8) . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 N1 120.0 . . ?
N1 C10 H10 120.0 . . ?
C11 N1 C10 120.0 . . ?
N1 C11 H11 120.0 . . ?
N1 C11 C12 120.0 . . ?
C12 C11 H11 120.0 . . ?
C8 C12 H12A 120.0 . . ?
C11 C12 C8 120.0 . . ?
C11 C12 H12A 120.0 . . ?
O3 C13 Gd1 60.4(3) . 1_655 ?
O3 C13 Gd1 60.4(3) 4_575 1_655 ?
O3 C13 O3 120.6(6) . 4_575 ?
O3 C13 C5 119.7(3) 4_575 . ?
O3 C13 C5 119.7(3) . . ?
C5 C13 Gd1 177.3(5) . 1_655 ?
O4 C14 C15 116.6(19) . . ?
O5 C14 O4 125(2) . . ?
O5 C14 C15 118.5(14) . . ?
O4A C14A O5 129(3) . . ?
O4A C14A C15A 115(3) . . ?
O5 C14A C15A 115.2(18) . . ?
C16 C15 C14 119.7(13) . . ?
C20 C15 C14 117.1(10) . . ?
C20 C15 C16 123.1(14) . . ?
C16 C15A C14A 123.3(16) . . ?
C20A C15A C14A 120.4(11) . . ?
C20A C15A C16 116.3(16) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.5(8) . . ?
C15A C16 H16A 118.6 . . ?
C15A C16 C17 122.9(10) . . ?
C17 C16 H16 119.7 . . ?
C17 C16 H16A 118.6 . . ?
C16 C17 C18 116.2(7) . . ?
C16 C17 C18A 120.3(8) . . ?
C16 C17 C21 117.2(5) . . ?
C18 C17 C21 126.0(7) . . ?
C18A C17 C21 121.5(8) . . ?
C17 C18 C26 123.8(10) . . ?
C19 C18 C17 121.4(11) . . ?
C19 C18 C26 114.4(10) . . ?
C17 C18A C26A 123.5(13) . . ?
C19A C18A C17 116.0(13) . . ?
C19A C18A C26A 119.8(12) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.6(13) . . ?
C20 C19 H19 119.7 . . ?
C18A C19A H19A 118.9 . . ?
C20A C19A C18A 122.3(15) . . ?
C20A C19A H19A 118.9 . . ?
C15 C20 H20 121.0 . . ?
C19 C20 C15 118.0(14) . . ?
C19 C20 H20 121.0 . . ?
C15A C20A H20A 118.9 . . ?
C19A C20A C15A 122.2(17) . . ?
C19A C20A H20A 118.9 . . ?
C22 C21 C17 118.6(5) . . ?
C22 C21 C25 117.0(5) . . ?
C25 C21 C17 124.3(5) . . ?
C21 C22 H22 120.2 . . ?
C21 C22 C23 119.7(5) . . ?
C23 C22 H22 120.2 . . ?
N2 C23 C22 122.9(6) . . ?
N2 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
N2 C24 H24 118.1 . . ?
N2 C24 C25 123.8(5) . . ?
C25 C24 H24 118.1 . . ?
C21 C25 H25 120.2 . . ?
C24 C25 C21 119.5(6) . . ?
C24 C25 H25 120.2 . . ?
O6 C26 Gd2 59.8(7) . 1_554 ?
O6 C26 C18 116.8(11) . . ?
O7 C26 Gd2 61.0(8) . 1_554 ?
O7 C26 O6 119.3(11) . . ?
O7 C26 C18 123.9(11) . . ?
C18 C26 Gd2 167.5(13) . 1_554 ?
O6A C26A C18A 115.1(15) . . ?
O7A C26A O6A 122.2(16) . . ?
O7A C26A C18A 122.8(15) . . ?
O8 C27 O9 118.3(7) . . ?
O8 C27 C28 121.0(6) . . ?
O9 C27 C28 118.9(7) . . ?
O19 C27 O8 118.3(7) . . ?
O19 C27 C28 118.6(7) . . ?
C27 C28 C29A 114.2(7) . . ?
C29 C28 C27 120.4(7) . . ?
C29 C28 C33 118.6(8) . . ?
C33 C28 C27 120.2(7) . . ?
C33A C28 C27 126.6(9) . . ?
C33A C28 C29A 118.7(9) . . ?
C28 C29 H29 118.1 . . ?
C28 C29 C30 123.7(10) . . ?
C30 C29 H29 118.1 . . ?
C28 C29A H29A 120.7 . . ?
C30A C29A C28 118.5(12) . . ?
C30A C29A H29A 120.7 . . ?
C29 C30 C34 118.4(10) . . ?
C31 C30 C29 117.6(9) . . ?
C31 C30 C34 123.9(9) . . ?
C29A C30A C31 114.7(11) . . ?
C29A C30A C34A 120.9(12) . . ?
C34A C30A C31 124.4(10) . . ?
C00D C31 C30A 117.0(6) . . ?
C30 C31 C00D 123.8(6) . . ?
C30 C31 C32 119.6(7) . . ?
C32 C31 C00D 115.2(7) . . ?
C32A C31 C00D 122.8(9) . . ?
C32A C31 C30A 119.7(9) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 C31 119.5(11) . . ?
C33 C32 H32 120.2 . . ?
C31 C32A H32A 118.1 . . ?
C31 C32A C33A 123.8(15) . . ?
C33A C32A H32A 118.1 . . ?
C28 C33 H33 121.2 . . ?
C32 C33 C28 117.6(11) . . ?
C32 C33 H33 121.2 . . ?
C28 C33A C32A 124.1(15) . . ?
C28 C33A H33A 118.0 . . ?
C32A C33A H33A 118.0 . . ?
C35 C34 C30 122.2(12) . . ?
C35 C34 C38 119.1(12) . . ?
C38 C34 C30 118.6(11) . . ?
C35A C34A C30A 125.6(18) . . ?
C35A C34A C38A 115.6(17) . . ?
C38A C34A C30A 118.8(14) . . ?
C34 C35 H35 120.8 . . ?
C34 C35 C36 118.4(16) . . ?
C36 C35 H35 120.8 . . ?
C34A C35A H35A 117.9 . . ?
C34A C35A C36A 124(2) . . ?
C36A C35A H35A 117.9 . . ?
N3 C36 C35 123.0(17) . . ?
N3 C36 H36 118.5 . . ?
C35 C36 H36 118.5 . . ?
N7 C36A H36A 118.7 . . ?
C35A C36A N7 123(2) . . ?
C35A C36A H36A 118.7 . . ?
N3 C37 H37 116.9 . . ?
C38 C37 N3 126.2(16) . . ?
C38 C37 H37 116.9 . . ?
N7 C37A H37A 115.8 . . ?
N7 C37A C38A 128(2) . . ?
C38A C37A H37A 115.8 . . ?
C34 C38 H38 122.1 . . ?
C37 C38 C34 115.8(14) . . ?
C37 C38 H38 122.1 . . ?
C34A C38A C37A 116.2(19) . . ?
C34A C38A H38A 121.9 . . ?
C37A C38A H38A 121.9 . . ?
H13A O13 H13B 104.5 . . ?
H14A O14 H14A 38.7 . 4_575 ?
H14A O14 H14B 104.5 . . ?
H14A O14 H14B 65.9 . 4_575 ?
H14A O14 H14B 104.5 4_575 4_575 ?
H14B O14 H14A 65.9 . 4_575 ?
H14B O14 H14B 165.6 . 4_575 ?
C27 O19 Gd2 97.2(7) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O1 C1 O2 0.000(2) . . . . ?
Gd1 O1 C1 C1 0(100) . . . 4_575 ?
Gd1 O1 C1 C2 180.000(2) . . . . ?
Gd1 O2 C1 O1 0.000(2) . . . . ?
Gd1 O2 C1 C1 0.0(9) . . . 4_575 ?
Gd1 O2 C1 C2 180.000(2) . . . . ?
Gd1 O3 C13 O3 5.7(7) 1_655 . . 4_575 ?
Gd1 O3 C13 C5 -176.9(5) 1_655 . . . ?
Gd1 O4 C14 O5 7(4) . . . . ?
Gd1 O4 C14 C15 -171(2) . . . . ?
Gd1 O4A C14A O5 -9(5) . . . . ?
Gd1 O4A C14A C15A 168(3) . . . . ?
Gd1 O10 C00D O11 -136.4(5) 1_455 . . . ?
Gd1 O10 C00D C31 41.2(10) 1_455 . . . ?
Gd2 O3 C13 Gd1 -161.9(9) 4_675 . . 1_655 ?
Gd2 O3 C13 O3 -156.2(3) 4_675 . . 4_575 ?
Gd2 O3 C13 C5 21.2(12) 4_675 . . . ?
Gd2 O5 C14 O4 3(3) . . . . ?
Gd2 O5 C14 C15 -178.9(10) . . . . ?
Gd2 O5 C14A O4A -7(3) . . . . ?
Gd2 O5 C14A C15A 175.5(5) . . . . ?
Gd2 O6 C26 O7 14.0(16) 1_554 . . . ?
Gd2 O6 C26 C18 -166.3(14) 1_554 . . . ?
Gd2 O6A C26A O7A 14.4(18) 1_554 . . . ?
Gd2 O6A C26A C18A -166.3(13) 1_554 . . . ?
Gd2 O7 C26 O6 -13.9(16) 1_554 . . . ?
Gd2 O7 C26 C18 166.5(16) 1_554 . . . ?
Gd2 O7A C26A O6A -13.4(16) 1_554 . . . ?
Gd2 O7A C26A C18A 167.4(14) 1_554 . . . ?
Gd2 O8 C27 O9 17.4(9) . . . . ?
Gd2 O8 C27 C28 -178.0(5) . . . . ?
Gd2 O8 C27 O19 -14.7(9) . . . . ?
Gd2 O9 C27 O8 -18.2(9) . . . . ?
Gd2 O9 C27 C28 176.9(5) . . . . ?
Gd2 O10 C00D O11 -2.6(5) 1_455 . . . ?
Gd2 O10 C00D C31 174.9(5) 1_455 . . . ?
Gd2 O11 C00D O10 2.7(6) 1_455 . . . ?
Gd2 O11 C00D C31 -174.8(4) 1_455 . . . ?
Gd2 N2 C23 C22 171.5(5) 3_666 . . . ?
Gd2 N2 C24 C25 -171.5(5) 3_666 . . . ?
O1 C1 C2 C1 0(100) . . . 4_575 ?
O1 C1 C2 C3 -158.9(6) . . . . ?
O1 C1 C2 C7 15.4(6) . . . . ?
O2 C1 C2 C1 0(100) . . . 4_575 ?
O2 C1 C2 C3 21.1(6) . . . . ?
O2 C1 C2 C7 -164.6(6) . . . . ?
O4 C14 C15 C16 174(2) . . . . ?
O4 C14 C15 C20 -9(3) . . . . ?
O4A C14A C15A C16 179(2) . . . . ?
O4A C14A C15A C20A 0.7(18) . . . . ?
O5 C14 C15 C16 -4(2) . . . . ?
O5 C14 C15 C20 172(2) . . . . ?
O5 C14A C15A C16 -3.6(13) . . . . ?
O5 C14A C15A C20A 178(2) . . . . ?
O8 C27 C28 C29 155.5(9) . . . . ?
O8 C27 C28 C29A -152.5(8) . . . . ?
O8 C27 C28 C33 -14.3(11) . . . . ?
O8 C27 C28 C33A 19.9(15) . . . . ?
O8 C27 O19 Gd2 15.4(10) . . . . ?
O9 C27 C28 C29 -40.0(12) . . . . ?
O9 C27 C28 C33 150.2(10) . . . . ?
O10 C00D C31 C30 122.1(8) . . . . ?
O10 C00D C31 C30A 67.7(9) . . . . ?
O10 C00D C31 C32 -71.5(9) . . . . ?
O10 C00D C31 C32A -103.8(12) . . . . ?
O11 C00D C31 C30 -60.3(10) . . . . ?
O11 C00D C31 C30A -114.7(8) . . . . ?
O11 C00D C31 C32 106.1(8) . . . . ?
O11 C00D C31 C32A 73.8(13) . . . . ?
N2 C24 C25 C21 1.0(9) . . . . ?
N3 C37 C38 C34 9(3) . . . . ?
N7 C37A C38A C34A 6(4) . . . . ?
C00D C31 C32 C33 -179.9(10) . . . . ?
C00D C31 C32A C33A 178.0(13) . . . . ?
C1 O1 C1 O2 0(100) 4_575 . . . ?
C1 O1 C1 C2 0(100) 4_575 . . . ?
C1 O2 C1 O1 0(65) 4_575 . . . ?
C1 O2 C1 C2 0(100) 4_575 . . . ?
C1 C1 C2 C3 0(100) 4_575 . . . ?
C1 C1 C2 C7 0(100) 4_575 . . . ?
C1 C2 C3 C4 -178.8(8) . . . . ?
C1 C2 C3 C4 -178.8(8) 4_575 . . . ?
C1 C2 C7 C6 178.3(8) 4_575 . . . ?
C1 C2 C7 C6 178.3(8) . . . . ?
C2 C3 C4 C5 -1.5(15) . . . . ?
C2 C3 C4 C8 173.4(9) . . . . ?
C3 C2 C7 C6 -7.5(14) . . . . ?
C3 C4 C5 C6 -3.1(13) . . . . ?
C3 C4 C5 C13 -178.3(8) . . . . ?
C3 C4 C8 C9 -123.7(10) . . . . ?
C3 C4 C8 C12 52.3(13) . . . . ?
C4 C5 C6 C7 2.6(13) . . . . ?
C4 C5 C13 O3 70.2(9) . . . . ?
C4 C5 C13 O3 -112.4(7) . . . 4_575 ?
C4 C8 C9 C10 176.0(9) . . . . ?
C4 C8 C12 C11 -176.0(9) . . . . ?
C5 C4 C8 C9 51.0(12) . . . . ?
C5 C4 C8 C12 -133.0(8) . . . . ?
C5 C6 C7 C2 2.8(15) . . . . ?
C6 C5 C13 O3 72.4(8) . . . 4_575 ?
C6 C5 C13 O3 -105.0(7) . . . . ?
C7 C2 C3 C4 6.9(14) . . . . ?
C8 C4 C5 C6 -177.8(9) . . . . ?
C8 C4 C5 C13 7.1(12) . . . . ?
C8 C9 C10 N1 0.0 . . . . ?
C9 C8 C12 C11 0.0 . . . . ?
C9 C10 N1 C11 0.0 . . . . ?
C10 N1 C11 C12 0.0 . . . . ?
N1 C11 C12 C8 0.0 . . . . ?
C12 C8 C9 C10 0.0 . . . . ?
C13 C5 C6 C7 177.9(8) . . . . ?
C14 C15 C16 C17 -179.8(12) . . . . ?
C14 C15 C20 C19 -178.2(15) . . . . ?
C14A C15A C16 C17 179.5(7) . . . . ?
C14A C15A C20A C19A -178.8(12) . . . . ?
C15 C16 C17 C18 -4.9(15) . . . . ?
C15 C16 C17 C21 -176.7(13) . . . . ?
C15A C16 C17 C18A 2.9(14) . . . . ?
C15A C16 C17 C21 171.4(11) . . . . ?
C16 C15 C20 C19 -2(3) . . . . ?
C16 C15A C20A C19A 3(2) . . . . ?
C16 C17 C18 C19 4.7(16) . . . . ?
C16 C17 C18 C26 177.2(13) . . . . ?
C16 C17 C18A C19A -3.9(17) . . . . ?
C16 C17 C18A C26A -174.7(11) . . . . ?
C16 C17 C21 C22 -45.7(8) . . . . ?
C16 C17 C21 C25 132.4(6) . . . . ?
C17 C18 C19 C20 -3(2) . . . . ?
C17 C18 C26 Gd2 84(4) . . . 1_554 ?
C17 C18 C26 O6 155.1(14) . . . . ?
C17 C18 C26 O7 -25(2) . . . . ?
C17 C18A C19A C20A 5(2) . . . . ?
C17 C18A C26A Gd2 92(5) . . . 1_554 ?
C17 C18A C26A O6A 148.5(14) . . . . ?
C17 C18A C26A O7A -32(2) . . . . ?
C17 C21 C22 C23 -179.4(6) . . . . ?
C17 C21 C25 C24 179.1(5) . . . . ?
C18 C17 C21 C22 143.4(13) . . . . ?
C18 C17 C21 C25 -38.6(14) . . . . ?
C18 C19 C20 C15 1(3) . . . . ?
C18A C17 C21 C22 122.7(12) . . . . ?
C18A C17 C21 C25 -59.3(13) . . . . ?
C18A C19A C20A C15A -4(2) . . . . ?
C19 C18 C26 Gd2 -103(4) . . . 1_554 ?
C19 C18 C26 O6 -32(2) . . . . ?
C19 C18 C26 O7 147.7(17) . . . . ?
C19A C18A C26A Gd2 -78(5) . . . 1_554 ?
C19A C18A C26A O6A -22(2) . . . . ?
C19A C18A C26A O7A 157(2) . . . . ?
C20 C15 C16 C17 4(3) . . . . ?
C20A C15A C16 C17 -2.2(17) . . . . ?
C21 C17 C18 C19 175.7(12) . . . . ?
C21 C17 C18 C26 -12(2) . . . . ?
C21 C17 C18A C19A -171.9(10) . . . . ?
C21 C17 C18A C26A 17(2) . . . . ?
C21 C22 C23 N2 -0.1(11) . . . . ?
C22 C21 C25 C24 -2.8(9) . . . . ?
C23 N2 C24 C25 1.4(9) . . . . ?
C24 N2 C23 C22 -1.8(10) . . . . ?
C25 C21 C22 C23 2.4(9) . . . . ?
C26 C18 C19 C20 -176.1(15) . . . . ?
C26A C18A C19A C20A 175.9(15) . . . . ?
C27 C28 C29 C30 174.9(10) . . . . ?
C27 C28 C29A C30A 177.8(10) . . . . ?
C27 C28 C33 C32 -174.0(9) . . . . ?
C27 C28 C33A C32A -175.6(13) . . . . ?
C28 C27 O19 Gd2 179.2(5) . . . . ?
C28 C29 C30 C31 -0.1(18) . . . . ?
C28 C29 C30 C34 -175.2(11) . . . . ?
C28 C29A C30A C31 -0.7(17) . . . . ?
C28 C29A C30A C34A 176.7(12) . . . . ?
C29 C28 C33 C32 16.1(15) . . . . ?
C29 C30 C31 C00D -179.7(9) . . . . ?
C29 C30 C31 C32 14.5(15) . . . . ?
C29 C30 C34 C35 133.7(14) . . . . ?
C29 C30 C34 C38 -46.7(17) . . . . ?
C29A C28 C33A C32A -3(2) . . . . ?
C29A C30A C31 C00D -176.5(9) . . . . ?
C29A C30A C31 C32A -4.8(17) . . . . ?
C29A C30A C34A C35A -130.1(19) . . . . ?
C29A C30A C34A C38A 49(2) . . . . ?
C30 C31 C32 C33 -12.9(16) . . . . ?
C30 C34 C35 C36 -174.4(16) . . . . ?
C30 C34 C38 C37 173.0(14) . . . . ?
C30A C31 C32A C33A 7(2) . . . . ?
C30A C34A C35A C36A 172.8(19) . . . . ?
C30A C34A C38A C37A -175.2(19) . . . . ?
C31 C30 C34 C35 -41.0(19) . . . . ?
C31 C30 C34 C38 138.5(12) . . . . ?
C31 C30A C34A C35A 47(2) . . . . ?
C31 C30A C34A C38A -133.8(15) . . . . ?
C31 C32 C33 C28 -2.2(17) . . . . ?
C31 C32A C33A C28 -3(3) . . . . ?
C33 C28 C29 C30 -15.2(17) . . . . ?
C33A C28 C29A C30A 4.7(18) . . . . ?
C34 C30 C31 C00D -4.9(16) . . . . ?
C34 C30 C31 C32 -170.8(11) . . . . ?
C34 C35 C36 N3 -5(3) . . . . ?
C34A C30A C31 C00D 6.2(16) . . . . ?
C34A C30A C31 C32A 177.9(15) . . . . ?
C34A C35A C36A N7 0(4) . . . . ?
C35 C34 C38 C37 -7(2) . . . . ?
C35A C34A C38A C37A 4(3) . . . . ?
C36 N3 C37 C38 -8(3) . . . . ?
C36A N7 C37A C38A -12(4) . . . . ?
C37 N3 C36 C35 6(3) . . . . ?
C37A N7 C36A C35A 9(4) . . . . ?
C38 C34 C35 C36 6(2) . . . . ?
C38A C34A C35A C36A -6(3) . . . . ?
O19 C27 C28 C29A 44.2(12) . . . . ?
O19 C27 C28 C33A -143.4(15) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 181 44 ' '
2 0.000 0.500 0.500 181 44 ' '
3 0.250 -0.009 0.848 16 4 ' '
4 0.250 0.509 0.848 16 4 ' '
5 0.750 0.009 0.152 16 4 ' '
6 0.750 0.491 0.152 16 4 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_an1tb4_sq
_database_code_depnum_ccdc_archive 'CCDC 2019863'
loop_
_audit_author_name
_audit_author_address
ANTb
;Ningxia University
China
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_audit_creation_date             2020-07-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C130 H78 N10 O42 Tb6), H4 O2'
_chemical_formula_sum            'C65 H43 N5 O23 Tb3'
_chemical_formula_weight         1738.80
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.4772(5)
_cell_length_b                   27.6587(13)
_cell_length_c                   11.5564(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.9300(10)
_cell_angle_gamma                90
_cell_volume                     3589.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9997
_cell_measurement_temperature    296.0
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.71
_shelx_estimated_absorpt_T_max   0.754
_shelx_estimated_absorpt_T_min   0.662
_exptl_absorpt_coefficient_mu    2.999
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6837
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1694
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            83567
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.521
_diffrn_reflns_theta_min         1.957
_diffrn_ambient_temperature      296.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7564
_reflns_number_total             8383
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.072
_refine_diff_density_min         -0.892
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     698
_refine_ls_number_reflns         8383
_refine_ls_number_restraints     857
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0266
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0311P)²+6.9668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0692
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained distances
 O2A-C7 \\sim O2-C7
 with sigma of 0.02
 O1-C7 \\sim O1A-C7
 with sigma of 0.02
 O1-O2 \\sim O1A-O2A
 with sigma of 0.02
 Tb1-O2A \\sim Tb1-O2
 with sigma of 0.02
 Tb1-O1 \\sim Tb1-O1A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
O1 \\sim O1A \\sim O2 \\sim O2A: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
O6A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C34 \\sim C35 \\sim C36 \\sim N3 \\sim C37 \\sim C38 \\sim C9 \\sim C10 \\sim
N1 \\sim C11 \\sim C12 \\sim C12A \\sim C11A \\sim N1A \\sim C10A \\sim C9A
\\sim C8A \\sim C8: within 3.8A with sigma of 0.01 and sigma for terminal atoms
of 0.02
Uanis(O6A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N3, C27, C28, C29, C30, C31, C32, C34, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N1, C1, C2, C3, C4, C5, C6, C8, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N1A, C1, C2A, C3A, C4, C5A, C6A, C8A, C9A, C10A, C11A, C12A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O5, O6, O7, O8, C14, C15, C16, C17, C18, C19, C20, C26
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O5, O6A, O7A, O8A, C14A, C15, C16, C17A, C18A, C19A, C20A, C21A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1A, O2A, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O1, O2, C7
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(N1A)=Sof(H1A)=Sof(C2A)=Sof(H2A)=Sof(C3A)=Sof(C5A)=Sof(H5A)=Sof(C6A)=
 Sof(H6A)=Sof(C8A)=Sof(C9A)=Sof(H9A)=Sof(C10A)=Sof(H10A)=Sof(C11A)=Sof(H11A)=
 Sof(C12A)=Sof(H12C)=1-FVAR(1)
 Sof(N1)=Sof(H1)=Sof(C2)=Sof(H2)=Sof(C3)=Sof(C5)=Sof(H5)=Sof(C6)=Sof(H6)=
 Sof(C8)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10)=Sof(C11)=Sof(H11)=Sof(C12)=Sof(H12)=
 FVAR(1)
 Sof(O6A)=Sof(O7A)=Sof(O8A)=Sof(C14A)=Sof(H15A)=Sof(C17A)=Sof(C18A)=Sof(H18A)=
 Sof(C19A)=Sof(H19A)=Sof(C20A)=Sof(C21A)=1-FVAR(2)
 Sof(O6)=Sof(O7)=Sof(O8)=Sof(C14)=Sof(H15)=Sof(C17)=Sof(C18)=Sof(H18)=Sof(C19)=
 Sof(H19)=Sof(C20)=Sof(C26)=FVAR(2)
 Sof(O1A)=Sof(O2A)=1-FVAR(3)
 Sof(O1)=Sof(O2)=FVAR(3)
 Fixed Sof: H12A(0.5) H12B(0.5) N3(0.5) C28(0.5) H28(0.5) C29(0.5) C31(0.5)
 H31(0.5) C32(0.5) H32(0.5) C34(0.5) C35(0.5) H35(0.5) C36(0.5) H36(0.5)
 C37(0.5) H37(0.5) C38(0.5) H38(0.5) O13(0.25) H13A(0.25) H13B(0.25) O14(0.5)
 H14A(0.5) H14B(0.5) O15(0.25) H15B(0.25) H15C(0.25)
6.a Riding coordinates:
 O13(H13A,H13B), O14(H14A,H14B), O15(H15B,H15C)
6.b Rotating group:
 O12(H12A,H12B)
6.c Aromatic/amide H refined with riding coordinates:
 N1(H1), N1A(H1A), C2(H2), C2A(H2A), C5(H5), C5A(H5A), C6(H6), C6A(H6A),
 C9(H9), C9A(H9A), C10(H10), C10A(H10A), C11(H11), C11A(H11A), C12(H12),
 C12A(H12C), C15(H15), C15(H15A), C18(H18), C18A(H18A), C19(H19), C19A(H19A),
 C22(H22), C23(H23), C24(H24), C25(H25), C28(H28), C31(H31), C32(H32), C35(H35),
  C36(H36), C37(H37), C38(H38)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Tb1 Tb 0.58919(2) 0.62637(2) 0.87240(2) 0.01758(5) Uani 1 1 d D . . . .
Tb2 Tb 0.76830(2) 0.750000 0.82169(2) 0.01647(6) Uani 1 2 d S T P . .
O1 O 0.4140(6) 0.6126(5) 0.9494(9) 0.044(2) Uani 0.56(3) 1 d D U . A 1
O1A O 0.4196(8) 0.6338(7) 0.9654(7) 0.044(2) Uani 0.44(3) 1 d D U . A 2
O2 O 0.3747(7) 0.6360(5) 0.7643(6) 0.0312(17) Uani 0.56(3) 1 d D U . A 1
O2A O 0.3746(9) 0.6212(6) 0.7743(10) 0.039(2) Uani 0.44(3) 1 d D U . A 2
O3 O -0.2062(2) 0.66680(9) 0.8901(2) 0.0282(5) Uani 1 1 d . . . . .
O4 O -0.2154(2) 0.58774(10) 0.8822(3) 0.0353(6) Uani 1 1 d . . . . .
O5 O 0.6107(2) 0.63188(9) 0.6770(2) 0.0289(5) Uani 1 1 d . U . . .
O6 O 0.6992(15) 0.7025(5) 0.6561(19) 0.029(3) Uani 0.60(3) 1 d . U . B 1
O6A O 0.726(2) 0.6955(8) 0.660(3) 0.023(3) Uani 0.40(3) 1 d . U . B 2
O7 O 0.6520(13) 0.5924(4) 0.0727(10) 0.0261(18) Uani 0.60(3) 1 d . U . B 1
O7A O 0.634(2) 0.5809(6) 0.0697(15) 0.024(3) Uani 0.40(3) 1 d . U . B 2
O8 O 0.6186(13) 0.6707(4) 0.0575(8) 0.035(2) Uani 0.60(3) 1 d . U . B 1
O8A O 0.6616(16) 0.6594(5) 0.0658(10) 0.027(3) Uani 0.40(3) 1 d . U . B 2
O9 O 0.9365(3) 0.750000 0.7344(4) 0.0610(15) Uani 1 2 d S T P B .
O10 O 0.9751(3) 0.750000 0.9236(3) 0.0416(10) Uani 1 2 d S T P B .
O11 O 1.5671(2) 0.78921(8) 0.8317(2) 0.0247(5) Uani 1 1 d . . . . .
O12 O 0.7537(3) 0.750000 1.0277(3) 0.0267(7) Uani 1 2 d S T P B .
H12A H 0.723193 0.721488 1.051113 0.040 Uiso 0.5 1 d GR . . . .
H12B H 0.698828 0.772126 1.044166 0.040 Uiso 0.5 1 d GR . . . .
N1 N -0.0030(8) 0.5309(4) 1.2810(8) 0.0791(17) Uani 0.546(3) 1 d . U . C -1
H1 H -0.015479 0.516747 1.343524 0.095 Uiso 0.546(3) 1 calc R . . C -1
N1A N -0.0125(10) 0.6777(5) 1.3303(10) 0.0771(18) Uani 0.454(3) 1 d . U . C -2
H1A H -0.018593 0.683192 1.402045 0.092 Uiso 0.454(3) 1 calc R . . C -2
N2 N 0.4614(3) 0.45809(11) 0.1991(3) 0.0310(7) Uani 1 1 d . . . . .
N3 N 1.3866(9) 0.8001(5) 0.3957(8) 0.080(2) Uani 0.5 1 d . U . D -1
C1 C 0.2113(4) 0.62175(15) 0.8666(4) 0.0392(9) Uani 1 1 d . U . . .
C2 C 0.1756(6) 0.5995(3) 0.9532(7) 0.0387(17) Uani 0.546(3) 1 d . U . C -1
H2 H 0.232396 0.583547 1.009355 0.046 Uiso 0.546(3) 1 calc R . . C -1
C2A C 0.1809(7) 0.6387(3) 0.9857(9) 0.0368(17) Uani 0.454(3) 1 d . U . C -2
H2A H 0.240636 0.647767 1.049266 0.044 Uiso 0.454(3) 1 calc R . . C -2
C3 C 0.0583(6) 0.5983(3) 0.9661(6) 0.0340(15) Uani 0.546(3) 1 d . U . C -1
C3A C 0.0608(7) 0.6400(4) 0.9938(8) 0.0348(16) Uani 0.454(3) 1 d . U . C -2
C4 C -0.0266(3) 0.62325(14) 0.8839(4) 0.0315(7) Uani 1 1 d . U . . .
C5 C 0.0044(6) 0.6371(3) 0.7755(7) 0.0309(15) Uani 0.546(3) 1 d . U . C -1
H5 H -0.054871 0.646827 0.712107 0.037 Uiso 0.546(3) 1 calc R . . C -1
C5A C 0.0120(9) 0.6117(4) 0.7930(10) 0.042(2) Uani 0.454(3) 1 d . U . C -2
H5A H -0.043368 0.602561 0.725874 0.051 Uiso 0.454(3) 1 calc R . . C -2
C6 C 0.1210(6) 0.6363(3) 0.7638(7) 0.0322(15) Uani 0.546(3) 1 d . U . C -1
H6 H 0.141940 0.644761 0.692865 0.039 Uiso 0.546(3) 1 calc R . . C -1
C6A C 0.1321(9) 0.6116(4) 0.7863(10) 0.041(2) Uani 0.454(3) 1 d . U . C -2
H6A H 0.151368 0.603032 0.714754 0.050 Uiso 0.454(3) 1 calc R . . C -2
C7 C 0.3411(3) 0.62482(14) 0.8627(4) 0.0368(8) Uani 1 1 d D U . . .
C8 C 0.0314(8) 0.5749(4) 1.0755(8) 0.0581(14) Uani 0.546(3) 1 d . U . C -1
C8A C 0.0302(10) 0.6540(5) 1.1078(10) 0.0614(15) Uani 0.454(3) 1 d . U . C -2
C9 C 0.0861(9) 0.5280(4) 1.1105(9) 0.0661(16) Uani 0.546(3) 1 d . U . C -1
H9 H 0.129715 0.511027 1.064346 0.079 Uiso 0.546(3) 1 calc R . . C -1
C9A C 0.0770(11) 0.6955(5) 1.1630(10) 0.0675(18) Uani 0.454(3) 1 d . U . C -2
H9A H 0.125754 0.715374 1.128701 0.081 Uiso 0.454(3) 1 calc R . . C -2
C10 C 0.0680(10) 0.5112(5) 1.2156(9) 0.0734(18) Uani 0.546(3) 1 d . U . C -1
H10 H 0.108887 0.483276 1.245074 0.088 Uiso 0.546(3) 1 calc R . . C -1
C10A C 0.0503(12) 0.7073(6) 1.2712(11) 0.0766(19) Uani 0.454(3) 1 d . U . C -2
H10A H 0.076469 0.736862 1.305170 0.092 Uiso 0.454(3) 1 calc R . . C -2
C11 C -0.0556(10) 0.5745(5) 1.2451(9) 0.0727(16) Uani 0.546(3) 1 d . U . C -1
H11 H -0.102294 0.589712 1.291155 0.087 Uiso 0.546(3) 1 calc R . . C -1
C11A C -0.0641(12) 0.6394(6) 1.2687(11) 0.0715(17) Uani 0.454(3) 1 d . U . C -2
H11A H -0.115398 0.620013 1.301150 0.086 Uiso 0.454(3) 1 calc R . . C -2
C12 C -0.0402(10) 0.5960(5) 1.1428(9) 0.0671(15) Uani 0.546(3) 1 d . U . C -1
H12 H -0.078440 0.625017 1.118670 0.080 Uiso 0.546(3) 1 calc R . . C -1
C12A C -0.0431(12) 0.6281(6) 1.1592(12) 0.0674(16) Uani 0.454(3) 1 d . U . C -2
H12C H -0.081318 0.601436 1.119386 0.081 Uiso 0.454(3) 1 calc R . . C -2
C13 C -0.1571(3) 0.62582(13) 0.8868(3) 0.0260(7) Uani 1 1 d . . . . .
C14 C 0.6425(15) 0.6538(5) 0.4881(12) 0.027(3) Uani 0.60(3) 1 d . U . B 1
C14A C 0.668(2) 0.6455(6) 0.4925(17) 0.019(3) Uani 0.40(3) 1 d . U . B 2
C15 C 0.6040(3) 0.60795(13) 0.4392(3) 0.0290(7) Uani 1 1 d . U . . .
H15 H 0.581752 0.584366 0.487804 0.035 Uiso 0.60(3) 1 calc R . . B 1
H15A H 0.562217 0.588674 0.482623 0.035 Uiso 0.40(3) 1 calc R . . B 2
C16 C 0.5987(3) 0.59739(13) 0.3199(3) 0.0280(7) Uani 1 1 d . U . . .
C17 C 0.6301(12) 0.6367(4) 0.2472(8) 0.025(2) Uani 0.60(3) 1 d . U . B 1
C17A C 0.6593(15) 0.6258(5) 0.2541(11) 0.017(2) Uani 0.40(3) 1 d . U . B 2
C18 C 0.6719(17) 0.6811(5) 0.3001(8) 0.043(3) Uani 0.60(3) 1 d . U . B 1
H18 H 0.695380 0.705226 0.253788 0.051 Uiso 0.60(3) 1 calc R . . B 1
C18A C 0.7174(13) 0.6664(5) 0.3088(9) 0.021(3) Uani 0.40(3) 1 d . U . B 2
H18A H 0.752657 0.687757 0.264273 0.026 Uiso 0.40(3) 1 calc R . . B 2
C19 C 0.6787(18) 0.6895(5) 0.4181(8) 0.045(4) Uani 0.60(3) 1 d . U . B 1
H19 H 0.707482 0.718843 0.451344 0.054 Uiso 0.60(3) 1 calc R . . B 1
C19A C 0.7242(13) 0.6759(5) 0.4270(10) 0.022(2) Uani 0.40(3) 1 d . U . B 2
H19A H 0.766319 0.702638 0.462165 0.027 Uiso 0.40(3) 1 calc R . . B 2
C20 C 0.650(2) 0.6640(7) 0.6177(17) 0.022(4) Uani 0.60(3) 1 d . U . B 1
C20A C 0.670(3) 0.6581(9) 0.621(2) 0.016(3) Uani 0.40(3) 1 d . U . B 2
C21 C 0.5483(3) 0.55015(13) 0.2757(3) 0.0275(7) Uani 1 1 d . . . . .
C21A C 0.6503(17) 0.6196(6) 0.1205(15) 0.022(3) Uani 0.40(3) 1 d . U . B 2
C22 C 0.5838(4) 0.50889(14) 0.3425(3) 0.0385(9) Uani 1 1 d . . . . .
H22 H 0.637737 0.511414 0.414307 0.046 Uiso 1 1 calc R . . . .
C23 C 0.5395(4) 0.46444(15) 0.3026(3) 0.0409(10) Uani 1 1 d . . . . .
H23 H 0.564618 0.437445 0.349041 0.049 Uiso 1 1 calc R . . . .
C24 C 0.4246(3) 0.49775(14) 0.1377(3) 0.0327(8) Uani 1 1 d . . . . .
H24 H 0.369099 0.494329 0.067111 0.039 Uiso 1 1 calc R . . . .
C25 C 0.4638(3) 0.54377(14) 0.1720(3) 0.0312(8) Uani 1 1 d . . . . .
H25 H 0.433757 0.570321 0.125967 0.037 Uiso 1 1 calc R . . . .
C26 C 0.6357(13) 0.6319(4) 0.1203(10) 0.0224(19) Uani 0.60(3) 1 d . U . B 1
C27 C 1.1408(4) 0.750000 0.8301(5) 0.0288(10) Uani 1 2 d S TU P . .
C28 C 1.1791(6) 0.7662(3) 0.7282(7) 0.0330(16) Uani 0.5 1 d . U . D -1
H28 H 1.123120 0.776997 0.663317 0.040 Uiso 0.5 1 calc R . . D -1
C29 C 1.2976(6) 0.7662(3) 0.7235(6) 0.0319(15) Uani 0.5 1 d . U . D -1
C30 C 1.3807(4) 0.750000 0.8259(4) 0.0242(9) Uani 1 2 d S TU P . .
C31 C 1.3435(5) 0.7378(2) 0.9263(6) 0.0274(18) Uani 0.5 1 d . U . D -1
H31 H 1.398849 0.728764 0.993518 0.033 Uiso 0.5 1 calc R . . D -1
C32 C 1.2217(5) 0.7387(3) 0.9289(6) 0.032(2) Uani 0.5 1 d . U . D -1
H32 H 1.196746 0.731448 0.998578 0.038 Uiso 0.5 1 calc R . . D -1
C33 C 1.0102(4) 0.750000 0.8300(5) 0.0272(10) Uani 1 2 d S T P B .
C34 C 1.3337(8) 0.7787(5) 0.6104(8) 0.063(2) Uani 0.5 1 d . U . D -1
C35 C 1.2935(10) 0.8219(5) 0.5493(9) 0.073(2) Uani 0.5 1 d . U . D -1
H35 H 1.248733 0.843628 0.583320 0.088 Uiso 0.5 1 calc R . . D -1
C36 C 1.3188(11) 0.8324(6) 0.4421(10) 0.079(2) Uani 0.5 1 d . U . D -1
H36 H 1.290801 0.860599 0.401868 0.095 Uiso 0.5 1 calc R . . D -1
C37 C 1.4265(9) 0.7653(5) 0.4516(8) 0.077(2) Uani 0.5 1 d . U . D -1
H37 H 1.483024 0.748588 0.419964 0.092 Uiso 0.5 1 calc R . . D -1
C38 C 1.4029(7) 0.7440(10) 0.5601(7) 0.073(2) Uani 0.5 1 d . U . D -1
H38 H 1.427810 0.713850 0.591025 0.087 Uiso 0.5 1 calc R . . D -1
C39 C 1.5123(4) 0.750000 0.8297(4) 0.0190(9) Uani 1 2 d S T P D .
O13 O 0.9516(9) 0.750000 0.4940(8) 0.077(4) Uani 0.5 2 d S T P . .
H13A H 0.956376 0.750000 0.567652 0.115 Uiso 0.5 2 d RS T P . .
H13B H 0.892196 0.732530 0.466392 0.115 Uiso 0.25 1 d R . . . .
O14 O 0.4016(14) 0.7022(5) 1.1750(9) 0.187(8) Uani 0.5 1 d . . . . .
H14A H 0.406644 0.677409 1.132975 0.280 Uiso 0.5 1 d R . . . .
H14B H 0.394464 0.693459 1.243645 0.280 Uiso 0.5 1 d R . . . .
O15 O 0.213(2) 0.4918(8) 0.840(2) 0.126(9) Uani 0.25 1 d . . . . .
H15B H 0.255921 0.466810 0.838529 0.188 Uiso 0.25 1 d R . . . .
H15C H 0.152301 0.490390 0.784009 0.188 Uiso 0.25 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Tb1 O1 2.391(7) . ?
Tb1 O1A 2.419(9) . ?
Tb1 O2 2.534(8) . ?
Tb1 O2A 2.493(10) . ?
Tb1 O4 2.466(2) 1_655 ?
Tb1 O5 2.327(2) . ?
Tb1 O7 2.464(12) 1_556 ?
Tb1 O7A 2.561(17) 1_556 ?
Tb1 O8 2.428(8) 1_556 ?
Tb1 O8A 2.398(12) 1_556 ?
Tb1 O11 2.385(2) 4_475 ?
Tb1 N2 2.506(3) 3_666 ?
Tb2 O3 2.431(2) 4_675 ?
Tb2 O3 2.431(2) 1_655 ?
Tb2 O6 2.323(17) . ?
Tb2 O6 2.323(17) 4_575 ?
Tb2 O6A 2.37(2) 4_575 ?
Tb2 O6A 2.37(2) . ?
Tb2 O9 2.356(4) . ?
Tb2 O10 2.422(4) . ?
Tb2 O11 2.575(2) 1_455 ?
Tb2 O11 2.575(2) 4_475 ?
Tb2 O12 2.421(3) . ?
O1 C7 1.213(8) . ?
O1A C7 1.356(11) . ?
O2 C7 1.312(8) . ?
O2A C7 1.168(11) . ?
O3 C13 1.270(4) . ?
O4 C13 1.243(4) . ?
O5 C20 1.262(13) . ?
O5 C20A 1.26(2) . ?
O6 C20 1.241(13) . ?
O6A C20A 1.26(2) . ?
O7 C26 1.253(10) . ?
O7A C21A 1.217(15) . ?
O8 C26 1.287(10) . ?
O8A C21A 1.290(13) . ?
O9 C33 1.246(7) 4_575 ?
O9 C33 1.246(7) . ?
O10 C33 1.229(6) 4_575 ?
O10 C33 1.229(6) . ?
O11 C39 1.252(3) . ?
O12 H12A 0.9256 . ?
O12 H12B 0.9255 . ?
N1 H1 0.8600 . ?
N1 C10 1.337(14) . ?
N1 C11 1.374(14) . ?
N1A H1A 0.8600 . ?
N1A C10A 1.363(17) . ?
N1A C11A 1.345(18) . ?
N2 C23 1.350(5) . ?
N2 C24 1.328(5) . ?
N3 C36 1.366(17) . ?
N3 C37 1.198(16) . ?
C1 C2 1.312(8) . ?
C1 C2A 1.561(11) . ?
C1 C6 1.462(9) . ?
C1 C6A 1.190(12) . ?
C1 C7 1.502(5) . ?
C2 H2 0.9300 . ?
C2 C3 1.385(9) . ?
C2A H2A 0.9300 . ?
C2A C3A 1.401(11) . ?
C3 C4 1.395(8) . ?
C3 C8 1.507(11) . ?
C3A C4 1.519(10) . ?
C3A C8A 1.483(14) . ?
C4 C5 1.424(8) . ?
C4 C5A 1.264(11) . ?
C4 C13 1.506(5) . ?
C5 H5 0.9300 . ?
C5 C6 1.374(10) . ?
C5A H5A 0.9300 . ?
C5A C6A 1.396(13) . ?
C6 H6 0.9300 . ?
C6A H6A 0.9300 . ?
C8 C9 1.463(14) . ?
C8 C12 1.372(14) . ?
C8A C9A 1.368(18) . ?
C8A C12A 1.335(17) . ?
C9 H9 0.9300 . ?
C9 C10 1.357(13) . ?
C9A H9A 0.9300 . ?
C9A C10A 1.387(16) . ?
C10 H10 0.9300 . ?
C10A H10A 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.366(14) . ?
C11A H11A 0.9300 . ?
C11A C12A 1.372(17) . ?
C12 H12 0.9300 . ?
C12A H12C 0.9300 . ?
C14 C15 1.422(12) . ?
C14 C19 1.392(13) . ?
C14 C20 1.508(15) . ?
C14A C15 1.347(18) . ?
C14A C19A 1.377(18) . ?
C14A C20A 1.52(2) . ?
C15 H15 0.9300 . ?
C15 H15A 0.9300 . ?
C15 C16 1.399(4) . ?
C16 C17 1.464(10) . ?
C16 C17A 1.377(13) . ?
C16 C21 1.477(5) . ?
C17 C18 1.411(10) . ?
C17 C26 1.487(11) . ?
C17A C18A 1.388(15) . ?
C17A C21A 1.536(18) . ?
C18 H18 0.9300 . ?
C18 C19 1.369(10) . ?
C18A H18A 0.9300 . ?
C18A C19A 1.377(12) . ?
C19 H19 0.9300 . ?
C19A H19A 0.9300 . ?
C21 C22 1.390(5) . ?
C21 C25 1.389(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.373(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.381(5) . ?
C25 H25 0.9300 . ?
C27 C28 1.412(8) . ?
C27 C32 1.351(8) . ?
C27 C33 1.499(6) . ?
C27 C33 1.499(6) 4_575 ?
C28 H28 0.9300 . ?
C28 C29 1.373(9) . ?
C29 C30 1.429(8) . ?
C29 C34 1.490(11) . ?
C30 C31 1.360(8) . ?
C30 C39 1.502(6) . ?
C31 H31 0.9300 . ?
C31 C32 1.405(8) . ?
C32 H32 0.9300 . ?
C33 C33 0.000(10) 4_575 ?
C34 C35 1.416(17) . ?
C34 C38 1.44(2) . ?
C35 H35 0.9300 . ?
C35 C36 1.361(14) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.460(16) . ?
C38 H38 0.9300 . ?
O13 H13A 0.8415 . ?
O13 H13B 0.8425 . ?
O13 H13B 0.8426 4_575 ?
O14 H14A 0.8501 . ?
O14 H14B 0.8499 . ?
O15 H15B 0.8498 . ?
O15 H15C 0.8501 . ?

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
O1 Tb1 O2 52.7(2) . . ?
O1 Tb1 O4 137.8(2) . 1_655 ?
O1 Tb1 O7 72.2(4) . 1_556 ?
O1 Tb1 O7A 67.8(5) . 1_556 ?
O1 Tb1 O8 74.1(5) . 1_556 ?
O1 Tb1 O8A 82.5(5) . 1_556 ?
O1 Tb1 N2 79.6(4) . 3_666 ?
O1A Tb1 O2A 52.9(3) . . ?
O2 Tb1 O7A 119.2(5) . 1_556 ?
O4 Tb1 O2 148.2(2) 1_655 . ?
O4 Tb1 O2A 143.1(3) 1_655 . ?
O4 Tb1 O7A 74.4(5) 1_655 1_556 ?
O4 Tb1 N2 75.97(10) 1_655 3_666 ?
O5 Tb1 O1 129.6(3) . . ?
O5 Tb1 O1A 133.03(19) . . ?
O5 Tb1 O2 78.57(16) . . ?
O5 Tb1 O2A 81.7(3) . . ?
O5 Tb1 O4 78.15(9) . 1_655 ?
O5 Tb1 O7 150.2(3) . 1_556 ?
O5 Tb1 O7A 148.6(4) . 1_556 ?
O5 Tb1 O8 143.0(2) . 1_556 ?
O5 Tb1 O8A 142.5(3) . 1_556 ?
O5 Tb1 O11 76.87(8) . 4_475 ?
O5 Tb1 N2 78.74(9) . 3_666 ?
O7 Tb1 O2 124.7(4) 1_556 . ?
O7 Tb1 O4 72.9(3) 1_556 1_655 ?
O7 Tb1 O7A 8.3(4) 1_556 1_556 ?
O7 Tb1 N2 87.6(3) 1_556 3_666 ?
O8 Tb1 O2 109.0(4) 1_556 . ?
O8 Tb1 O4 102.7(4) 1_556 1_655 ?
O8 Tb1 O7 53.4(2) 1_556 1_556 ?
O8 Tb1 O7A 59.9(4) 1_556 1_556 ?
O8 Tb1 N2 137.9(2) 1_556 3_666 ?
O8A Tb1 O1A 73.1(5) 1_556 . ?
O8A Tb1 O2A 124.4(5) 1_556 . ?
O11 Tb1 O1 99.5(3) 4_475 . ?
O11 Tb1 O1A 86.7(5) 4_475 . ?
O11 Tb1 O2 75.3(3) 4_475 . ?
O11 Tb1 O2A 84.9(4) 4_475 . ?
O11 Tb1 O4 119.46(8) 4_475 1_655 ?
O11 Tb1 O7 123.8(3) 4_475 1_556 ?
O11 Tb1 O7A 130.6(4) 4_475 1_556 ?
O11 Tb1 O8 70.7(3) 4_475 1_556 ?
O11 Tb1 O8A 79.2(4) 4_475 1_556 ?
O11 Tb1 N2 147.11(9) 4_475 3_666 ?
N2 Tb1 O2 78.5(3) 3_666 . ?
N2 Tb1 O7A 80.0(4) 3_666 1_556 ?
O3 Tb2 O3 142.35(12) 4_675 1_655 ?
O3 Tb2 O11 115.65(8) 1_655 1_455 ?
O3 Tb2 O11 115.65(8) 4_675 4_475 ?
O3 Tb2 O11 68.64(8) 4_675 1_455 ?
O3 Tb2 O11 68.64(8) 1_655 4_475 ?
O6 Tb2 O3 143.3(5) . 4_675 ?
O6 Tb2 O3 74.3(5) . 1_655 ?
O6 Tb2 O3 143.3(5) 4_575 1_655 ?
O6 Tb2 O3 74.3(5) 4_575 4_675 ?
O6 Tb2 O6 69.0(10) . 4_575 ?
O6 Tb2 O6A 74.4(4) . 4_575 ?
O6 Tb2 O6A 8.7(8) 4_575 4_575 ?
O6 Tb2 O9 79.5(5) 4_575 . ?
O6 Tb2 O9 79.5(5) . . ?
O6 Tb2 O10 122.3(4) . . ?
O6 Tb2 O10 122.3(4) 4_575 . ?
O6 Tb2 O11 96.8(4) . 1_455 ?
O6 Tb2 O11 69.0(5) 4_575 1_455 ?
O6 Tb2 O11 69.0(5) . 4_475 ?
O6 Tb2 O11 96.8(4) 4_575 4_475 ?
O6 Tb2 O12 136.8(5) 4_575 . ?
O6 Tb2 O12 136.8(5) . . ?
O6A Tb2 O10 113.8(6) 4_575 . ?
O6A Tb2 O10 113.8(6) . . ?
O6A Tb2 O12 136.9(7) . . ?
O6A Tb2 O12 136.9(7) 4_575 . ?
O9 Tb2 O3 94.87(7) . 4_675 ?
O9 Tb2 O3 94.87(6) . 1_655 ?
O9 Tb2 O6A 73.4(6) . 4_575 ?
O9 Tb2 O6A 73.4(6) . . ?
O9 Tb2 O10 53.19(14) . . ?
O9 Tb2 O11 147.24(8) . 1_455 ?
O9 Tb2 O11 147.24(8) . 4_475 ?
O9 Tb2 O12 130.60(13) . . ?
O10 Tb2 O3 78.56(6) . 1_655 ?
O10 Tb2 O3 78.56(6) . 4_675 ?
O10 Tb2 O11 140.89(9) . 1_455 ?
O10 Tb2 O11 140.89(9) . 4_475 ?
O11 Tb2 O11 49.81(10) 4_475 1_455 ?
O12 Tb2 O3 73.05(6) . 1_655 ?
O12 Tb2 O3 73.05(6) . 4_675 ?
O12 Tb2 O10 77.40(12) . . ?
O12 Tb2 O11 73.19(9) . 1_455 ?
O12 Tb2 O11 73.19(9) . 4_475 ?
C7 O1 Tb1 97.9(4) . . ?
C7 O1A Tb1 92.6(5) . . ?
C7 O2 Tb1 88.7(4) . . ?
C7 O2A Tb1 94.0(6) . . ?
Tb2 O3 Tb1 109.81(9) 1_455 1_455 ?
C13 O3 Tb1 90.8(2) . 1_455 ?
C13 O3 Tb2 149.2(2) . 1_455 ?
C13 O4 Tb1 96.4(2) . 1_455 ?
C20 O5 Tb1 134.0(9) . . ?
C20A O5 Tb1 135.4(14) . . ?
C20 O6 Tb2 146.3(17) . . ?
C20A O6A Tb2 144(2) . . ?
C26 O7 Tb1 92.2(7) . 1_554 ?
C26 O8 Tb1 93.0(5) . 1_554 ?
C33 O9 Tb2 94.9(3) . . ?
C33 O9 Tb2 94.9(3) 4_575 . ?
C33 O9 C33 0.0(3) 4_575 . ?
C33 O10 Tb2 92.2(3) 4_575 . ?
C33 O10 Tb2 92.2(3) . . ?
C33 O10 C33 0.00(16) 4_575 . ?
Tb1 O11 Tb2 111.19(8) 4_675 1_655 ?
C39 O11 Tb1 152.2(2) . 4_675 ?
C39 O11 Tb2 95.0(2) . 1_655 ?
Tb2 O12 H12A 113.3 . . ?
Tb2 O12 H12B 113.0 . . ?
H12A O12 H12B 100.9 . . ?
C10 N1 H1 121.0 . . ?
C10 N1 C11 118.0(9) . . ?
C11 N1 H1 121.0 . . ?
C10A N1A H1A 122.3 . . ?
C11A N1A H1A 122.3 . . ?
C11A N1A C10A 115.4(11) . . ?
C23 N2 Tb1 118.7(3) . 3_666 ?
C24 N2 Tb1 124.6(2) . 3_666 ?
C24 N2 C23 116.5(3) . . ?
C37 N3 C36 120.0(10) . . ?
C2 C1 C6 118.0(5) . . ?
C2 C1 C7 121.1(5) . . ?
C6 C1 C7 120.0(4) . . ?
C6A C1 C2A 119.0(6) . . ?
C6A C1 C7 126.4(6) . . ?
C7 C1 C2A 114.4(5) . . ?
C1 C2 H2 118.1 . . ?
C1 C2 C3 123.8(6) . . ?
C3 C2 H2 118.1 . . ?
C1 C2A H2A 121.0 . . ?
C3A C2A C1 118.0(8) . . ?
C3A C2A H2A 121.0 . . ?
C2 C3 C4 118.2(6) . . ?
C2 C3 C8 118.2(7) . . ?
C4 C3 C8 123.2(6) . . ?
C2A C3A C4 115.2(8) . . ?
C2A C3A C8A 118.9(9) . . ?
C8A C3A C4 125.8(7) . . ?
C3 C4 C5 117.8(5) . . ?
C3 C4 C13 124.5(4) . . ?
C5 C4 C13 115.9(4) . . ?
C5A C4 C3A 119.2(6) . . ?
C5A C4 C13 123.4(6) . . ?
C13 C4 C3A 117.1(4) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.5(7) . . ?
C6 C5 H5 119.7 . . ?
C4 C5A H5A 117.8 . . ?
C4 C5A C6A 124.5(10) . . ?
C6A C5A H5A 117.8 . . ?
C1 C6 H6 121.1 . . ?
C5 C6 C1 117.8(7) . . ?
C5 C6 H6 121.1 . . ?
C1 C6A C5A 124.1(10) . . ?
C1 C6A H6A 118.0 . . ?
C5A C6A H6A 118.0 . . ?
O1 C7 O2 120.4(6) . . ?
O1 C7 C1 118.6(5) . . ?
O1A C7 C1 117.9(5) . . ?
O2 C7 C1 120.7(5) . . ?
O2A C7 O1A 120.1(7) . . ?
O2A C7 C1 121.9(6) . . ?
C9 C8 C3 117.5(8) . . ?
C12 C8 C3 123.0(9) . . ?
C12 C8 C9 119.5(9) . . ?
C9A C8A C3A 119.5(10) . . ?
C12A C8A C3A 122.8(13) . . ?
C12A C8A C9A 117.7(12) . . ?
C8 C9 H9 122.7 . . ?
C10 C9 C8 114.6(10) . . ?
C10 C9 H9 122.7 . . ?
C8A C9A H9A 120.7 . . ?
C8A C9A C10A 118.7(12) . . ?
C10A C9A H9A 120.7 . . ?
N1 C10 C9 126.1(11) . . ?
N1 C10 H10 116.9 . . ?
C9 C10 H10 116.9 . . ?
N1A C10A C9A 123.3(14) . . ?
N1A C10A H10A 118.4 . . ?
C9A C10A H10A 118.4 . . ?
N1 C11 H11 119.5 . . ?
C12 C11 N1 121.0(11) . . ?
C12 C11 H11 119.5 . . ?
N1A C11A H11A 119.2 . . ?
N1A C11A C12A 121.7(13) . . ?
C12A C11A H11A 119.2 . . ?
C8 C12 H12 119.8 . . ?
C11 C12 C8 120.4(11) . . ?
C11 C12 H12 119.8 . . ?
C8A C12A C11A 122.4(15) . . ?
C8A C12A H12C 118.8 . . ?
C11A C12A H12C 118.8 . . ?
O3 C13 Tb1 63.10(17) . 1_455 ?
O3 C13 C4 119.5(3) . . ?
O4 C13 Tb1 58.23(17) . 1_455 ?
O4 C13 O3 121.3(3) . . ?
O4 C13 C4 119.2(3) . . ?
C4 C13 Tb1 175.0(3) . 1_455 ?
C15 C14 C20 120.8(11) . . ?
C19 C14 C15 120.4(10) . . ?
C19 C14 C20 118.8(9) . . ?
C15 C14A C19A 119.5(14) . . ?
C15 C14A C20A 121.1(17) . . ?
C19A C14A C20A 119.1(14) . . ?
C14 C15 H15 119.2 . . ?
C14A C15 H15A 119.3 . . ?
C14A C15 C16 121.3(9) . . ?
C16 C15 C14 121.6(6) . . ?
C16 C15 H15 119.2 . . ?
C16 C15 H15A 119.3 . . ?
C15 C16 C17 116.5(5) . . ?
C15 C16 C21 117.3(3) . . ?
C17 C16 C21 125.7(5) . . ?
C17A C16 C15 120.1(6) . . ?
C17A C16 C21 121.4(6) . . ?
C16 C17 C26 124.5(7) . . ?
C18 C17 C16 119.9(7) . . ?
C18 C17 C26 115.2(7) . . ?
C16 C17A C18A 117.4(10) . . ?
C16 C17A C21A 123.6(12) . . ?
C18A C17A C21A 118.3(11) . . ?
C17 C18 H18 119.2 . . ?
C19 C18 C17 121.6(8) . . ?
C19 C18 H18 119.2 . . ?
C17A C18A H18A 119.0 . . ?
C19A C18A C17A 122.0(11) . . ?
C19A C18A H18A 119.0 . . ?
C14 C19 H19 120.1 . . ?
C18 C19 C14 119.8(9) . . ?
C18 C19 H19 120.1 . . ?
C14A C19A H19A 120.3 . . ?
C18A C19A C14A 119.4(12) . . ?
C18A C19A H19A 120.3 . . ?
O5 C20 C14 116.9(14) . . ?
O6 C20 O5 126.6(18) . . ?
O6 C20 C14 116.4(14) . . ?
O5 C20A C14A 118(2) . . ?
O6A C20A O5 126(2) . . ?
O6A C20A C14A 116(2) . . ?
C22 C21 C16 119.0(3) . . ?
C25 C21 C16 124.4(3) . . ?
C25 C21 C22 116.6(3) . . ?
O7A C21A O8A 122.3(13) . . ?
O7A C21A C17A 123.8(11) . . ?
O8A C21A C17A 113.9(12) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 C21 120.2(3) . . ?
C23 C22 H22 119.9 . . ?
N2 C23 C22 123.1(4) . . ?
N2 C23 H23 118.5 . . ?
C22 C23 H23 118.5 . . ?
N2 C24 H24 118.0 . . ?
N2 C24 C25 124.0(3) . . ?
C25 C24 H24 118.0 . . ?
C21 C25 H25 120.2 . . ?
C24 C25 C21 119.5(4) . . ?
C24 C25 H25 120.2 . . ?
O7 C26 Tb1 61.3(6) . 1_554 ?
O7 C26 O8 119.9(8) . . ?
O7 C26 C17 123.4(8) . . ?
O8 C26 Tb1 59.7(5) . 1_554 ?
O8 C26 C17 116.7(7) . . ?
C17 C26 Tb1 166.7(9) . 1_554 ?
C28 C27 C33 118.9(5) . . ?
C28 C27 C33 118.9(5) . 4_575 ?
C32 C27 C28 120.0(5) . . ?
C32 C27 C33 120.9(5) . . ?
C32 C27 C33 120.9(5) . 4_575 ?
C33 C27 C33 0.000(1) 4_575 . ?
C27 C28 H28 119.5 . . ?
C29 C28 C27 121.0(6) . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 117.6(6) . . ?
C28 C29 C34 119.5(7) . . ?
C30 C29 C34 122.7(6) . . ?
C29 C30 C39 121.3(4) . . ?
C31 C30 C29 120.7(5) . . ?
C31 C30 C39 117.8(5) . . ?
C30 C31 H31 119.9 . . ?
C30 C31 C32 120.2(6) . . ?
C32 C31 H31 119.9 . . ?
C27 C32 C31 119.9(6) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
O9 C33 C27 119.7(5) . . ?
O10 C33 O9 119.7(5) . . ?
O10 C33 C27 120.6(5) . . ?
C33 C33 O9 0(10) 4_575 . ?
C33 C33 O10 0(10) 4_575 . ?
C33 C33 C27 0(10) 4_575 . ?
C35 C34 C29 120.8(9) . . ?
C35 C34 C38 120.6(11) . . ?
C38 C34 C29 118.4(11) . . ?
C34 C35 H35 119.1 . . ?
C36 C35 C34 121.8(13) . . ?
C36 C35 H35 119.1 . . ?
N3 C36 H36 121.2 . . ?
C35 C36 N3 117.6(13) . . ?
C35 C36 H36 121.2 . . ?
N3 C37 H37 114.0 . . ?
N3 C37 C38 132.0(13) . . ?
C38 C37 H37 114.0 . . ?
C34 C38 C37 107.2(17) . . ?
C34 C38 H38 126.4 . . ?
C37 C38 H38 126.4 . . ?
O11 C39 Tb2 60.1(2) 4_575 1_655 ?
O11 C39 Tb2 60.1(2) . 1_655 ?
O11 C39 O11 120.1(4) 4_575 . ?
O11 C39 C30 119.9(2) 4_575 . ?
O11 C39 C30 119.9(2) . . ?
C30 C39 Tb2 176.6(3) . 1_655 ?
H13A O13 H13B 105.2 . 4_575 ?
H13A O13 H13B 105.2 . . ?
H13B O13 H13B 70.0 . 4_575 ?
H14A O14 H14B 109.5 . . ?
H15B O15 H15C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O12 H12A O8 0.93 1.86 2.748(9) 160.3 1_556 yes
O12 H12A O8A 0.93 1.88 2.789(12) 167.8 1_556 yes
O12 H12B O8 0.93 1.85 2.748(9) 162.3 4_576 yes
O12 H12B O8A 0.93 1.97 2.789(12) 146.8 4_576 yes
N1A H1A O13 0.86 2.19 2.841(13) 131.9 1_456 yes
C24 H24 O7A 0.93 2.61 3.203(17) 122.3 3_665 yes
C25 H25 O1 0.93 2.32 3.156(8) 149.1 1_554 yes
O14 H14A O1A 0.85 2.31 3.115(19) 157.5 . yes

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
Tb1 O1 C7 O2 5.3(8) . . . . ?
Tb1 O1 C7 C1 179.0(3) . . . . ?
Tb1 O1A C7 O2A -5.9(8) . . . . ?
Tb1 O1A C7 C1 176.5(3) . . . . ?
Tb1 O2 C7 O1 -5.0(7) . . . . ?
Tb1 O2 C7 C1 -178.5(4) . . . . ?
Tb1 O2A C7 O1A 5.7(8) . . . . ?
Tb1 O2A C7 C1 -176.7(3) . . . . ?
Tb1 O3 C13 O4 -2.7(3) 1_455 . . . ?
Tb1 O3 C13 C4 175.1(3) 1_455 . . . ?
Tb1 O4 C13 O3 2.9(4) 1_455 . . . ?
Tb1 O4 C13 C4 -175.0(3) 1_455 . . . ?
Tb1 O5 C20 O6 6(4) . . . . ?
Tb1 O5 C20 C14 -177.0(9) . . . . ?
Tb1 O5 C20A O6A -11(5) . . . . ?
Tb1 O5 C20A C14A 173.1(12) . . . . ?
Tb1 O7 C26 O8 -12.0(11) 1_554 . . . ?
Tb1 O7 C26 C17 165.5(11) 1_554 . . . ?
Tb1 O7A C21A O8A -13.1(16) 1_554 . . . ?
Tb1 O7A C21A C17A 167.2(15) 1_554 . . . ?
Tb1 O8 C26 O7 12.2(11) 1_554 . . . ?
Tb1 O8 C26 C17 -165.4(9) 1_554 . . . ?
Tb1 O8A C21A O7A 14.0(17) 1_554 . . . ?
Tb1 O8A C21A C17A -166.2(12) 1_554 . . . ?
Tb1 O11 C39 Tb2 -160.3(6) 4_675 . . 1_655 ?
Tb1 O11 C39 O11 -155.9(2) 4_675 . . 4_575 ?
Tb1 O11 C39 C30 23.7(8) 4_675 . . . ?
Tb1 N2 C23 C22 172.0(3) 3_666 . . . ?
Tb1 N2 C24 C25 -172.3(3) 3_666 . . . ?
Tb2 O3 C13 Tb1 -133.2(4) 1_455 . . 1_455 ?
Tb2 O3 C13 O4 -136.0(4) 1_455 . . . ?
Tb2 O3 C13 C4 41.8(6) 1_455 . . . ?
Tb2 O6 C20 O5 3(5) . . . . ?
Tb2 O6 C20 C14 -174.0(15) . . . . ?
Tb2 O6A C20A O5 -6(7) . . . . ?
Tb2 O6A C20A C14A 171(2) . . . . ?
Tb2 O9 C33 O10 0.000(2) . . . . ?
Tb2 O9 C33 C27 180.000(2) . . . . ?
Tb2 O9 C33 C33 0.0(6) . . . 4_575 ?
Tb2 O10 C33 O9 0.000(1) . . . . ?
Tb2 O10 C33 C27 180.000(2) . . . . ?
Tb2 O10 C33 C33 0(100) . . . 4_575 ?
Tb2 O11 C39 O11 4.4(4) 1_655 . . 4_575 ?
Tb2 O11 C39 C30 -176.0(4) 1_655 . . . ?
N1 C11 C12 C8 -2.0(19) . . . . ?
N1A C11A C12A C8A 1(2) . . . . ?
N2 C24 C25 C21 1.2(6) . . . . ?
N3 C37 C38 C34 -12(2) . . . . ?
C1 C2 C3 C4 -1.7(12) . . . . ?
C1 C2 C3 C8 -174.9(8) . . . . ?
C1 C2A C3A C4 1.2(11) . . . . ?
C1 C2A C3A C8A 177.5(8) . . . . ?
C2 C1 C6 C5 16.1(10) . . . . ?
C2 C1 C7 O1 -10.7(12) . . . . ?
C2 C1 C7 O2 163.0(8) . . . . ?
C2 C3 C4 C5 16.8(10) . . . . ?
C2 C3 C4 C13 -179.3(6) . . . . ?
C2 C3 C8 C9 -46.5(13) . . . . ?
C2 C3 C8 C12 132.8(11) . . . . ?
C2A C1 C6A C5A -3.1(15) . . . . ?
C2A C1 C7 O1A 10.7(11) . . . . ?
C2A C1 C7 O2A -166.9(11) . . . . ?
C2A C3A C4 C5A -3.0(11) . . . . ?
C2A C3A C4 C13 -177.6(6) . . . . ?
C2A C3A C8A C9A 50.7(15) . . . . ?
C2A C3A C8A C12A -130.2(13) . . . . ?
C3 C4 C5 C6 -15.0(10) . . . . ?
C3 C4 C13 O3 123.3(5) . . . . ?
C3 C4 C13 O4 -58.8(7) . . . . ?
C3 C8 C9 C10 173.8(9) . . . . ?
C3 C8 C12 C11 -175.9(10) . . . . ?
C3A C4 C5A C6A 2.1(15) . . . . ?
C3A C4 C13 O3 67.2(6) . . . . ?
C3A C4 C13 O4 -115.0(5) . . . . ?
C3A C8A C9A C10A -178.1(11) . . . . ?
C3A C8A C12A C11A 175.1(12) . . . . ?
C4 C3 C8 C9 140.7(8) . . . . ?
C4 C3 C8 C12 -40.0(14) . . . . ?
C4 C3A C8A C9A -133.5(11) . . . . ?
C4 C3A C8A C12A 45.7(17) . . . . ?
C4 C5 C6 C1 -1.2(11) . . . . ?
C4 C5A C6A C1 1.2(19) . . . . ?
C5 C4 C13 O3 -72.5(6) . . . . ?
C5 C4 C13 O4 105.4(5) . . . . ?
C5A C4 C13 O3 -107.2(8) . . . . ?
C5A C4 C13 O4 70.7(8) . . . . ?
C6 C1 C2 C3 -14.9(11) . . . . ?
C6 C1 C7 O1 179.7(10) . . . . ?
C6 C1 C7 O2 -6.6(9) . . . . ?
C6A C1 C2A C3A 1.7(12) . . . . ?
C6A C1 C7 O1A -175.6(12) . . . . ?
C6A C1 C7 O2A 6.9(14) . . . . ?
C7 C1 C2 C3 175.3(7) . . . . ?
C7 C1 C2A C3A 176.0(7) . . . . ?
C7 C1 C6 C5 -174.0(6) . . . . ?
C7 C1 C6A C5A -176.5(8) . . . . ?
C8 C3 C4 C5 -170.4(8) . . . . ?
C8 C3 C4 C13 -6.5(11) . . . . ?
C8 C9 C10 N1 7.1(18) . . . . ?
C8A C3A C4 C5A -179.0(11) . . . . ?
C8A C3A C4 C13 6.4(12) . . . . ?
C8A C9A C10A N1A 6(2) . . . . ?
C9 C8 C12 C11 3.3(18) . . . . ?
C9A C8A C12A C11A -6(2) . . . . ?
C10 N1 C11 C12 3.0(18) . . . . ?
C10A N1A C11A C12A 7(2) . . . . ?
C11 N1 C10 C9 -6.0(19) . . . . ?
C11A N1A C10A C9A -10(2) . . . . ?
C12 C8 C9 C10 -5.5(16) . . . . ?
C12A C8A C9A C10A 3(2) . . . . ?
C13 C4 C5 C6 179.7(6) . . . . ?
C13 C4 C5A C6A 176.3(9) . . . . ?
C14 C15 C16 C17 -2.5(10) . . . . ?
C14 C15 C16 C21 -175.1(9) . . . . ?
C14A C15 C16 C17A -0.5(13) . . . . ?
C14A C15 C16 C21 167.2(12) . . . . ?
C15 C14 C19 C18 3.1(18) . . . . ?
C15 C14 C20 O5 -6(3) . . . . ?
C15 C14 C20 O6 170.8(17) . . . . ?
C15 C14A C19A C18A -3(2) . . . . ?
C15 C14A C20A O5 1(4) . . . . ?
C15 C14A C20A O6A -175(2) . . . . ?
C15 C16 C17 C18 4.7(10) . . . . ?
C15 C16 C17 C26 176.9(9) . . . . ?
C15 C16 C17A C18A -4.3(14) . . . . ?
C15 C16 C17A C21A -174.7(9) . . . . ?
C15 C16 C21 C22 -45.3(5) . . . . ?
C15 C16 C21 C25 132.8(4) . . . . ?
C16 C17 C18 C19 -3.2(14) . . . . ?
C16 C17 C26 Tb1 83(3) . . . 1_554 ?
C16 C17 C26 O7 -23.7(16) . . . . ?
C16 C17 C26 O8 153.9(9) . . . . ?
C16 C17A C18A C19A 5.9(16) . . . . ?
C16 C17A C21A Tb1 94(4) . . . 1_554 ?
C16 C17A C21A O7A -32(2) . . . . ?
C16 C17A C21A O8A 148.2(12) . . . . ?
C16 C21 C22 C23 -179.1(4) . . . . ?
C16 C21 C25 C24 178.5(3) . . . . ?
C17 C16 C21 C22 142.9(8) . . . . ?
C17 C16 C21 C25 -39.0(9) . . . . ?
C17 C18 C19 C14 -0.8(16) . . . . ?
C17A C16 C21 C22 122.2(9) . . . . ?
C17A C16 C21 C25 -59.6(10) . . . . ?
C17A C18A C19A C14A -2.5(18) . . . . ?
C18 C17 C26 Tb1 -105(3) . . . 1_554 ?
C18 C17 C26 O7 148.7(11) . . . . ?
C18 C17 C26 O8 -33.7(15) . . . . ?
C18A C17A C21A Tb1 -76(5) . . . 1_554 ?
C18A C17A C21A O7A 157.7(17) . . . . ?
C18A C17A C21A O8A -22(2) . . . . ?
C19 C14 C15 C16 -1.4(16) . . . . ?
C19 C14 C20 O5 176.4(16) . . . . ?
C19 C14 C20 O6 -6(3) . . . . ?
C19A C14A C15 C16 4(2) . . . . ?
C19A C14A C20A O5 175(2) . . . . ?
C19A C14A C20A O6A -2(4) . . . . ?
C20 C14 C15 C16 -178.5(13) . . . . ?
C20 C14 C19 C18 -179.7(15) . . . . ?
C20A C14A C15 C16 177.5(19) . . . . ?
C20A C14A C19A C18A -176(2) . . . . ?
C21 C16 C17 C18 176.7(8) . . . . ?
C21 C16 C17 C26 -11.2(15) . . . . ?
C21 C16 C17A C18A -171.5(7) . . . . ?
C21 C16 C17A C21A 18.1(16) . . . . ?
C21 C22 C23 N2 0.2(7) . . . . ?
C21A C17A C18A C19A 176.8(11) . . . . ?
C22 C21 C25 C24 -3.3(5) . . . . ?
C23 N2 C24 C25 1.7(6) . . . . ?
C24 N2 C23 C22 -2.4(6) . . . . ?
C25 C21 C22 C23 2.7(6) . . . . ?
C26 C17 C18 C19 -176.0(10) . . . . ?
C27 C28 C29 C30 -1.0(10) . . . . ?
C27 C28 C29 C34 173.7(7) . . . . ?
C28 C27 C32 C31 -7.1(8) . . . . ?
C28 C27 C33 O9 21.2(4) . . . . ?
C28 C27 C33 O10 -158.8(4) . . . . ?
C28 C27 C33 C33 0(100) . . . 4_575 ?
C28 C29 C30 C31 -3.7(8) . . . . ?
C28 C29 C30 C39 -178.4(5) . . . . ?
C28 C29 C34 C35 52.5(13) . . . . ?
C28 C29 C34 C38 -122.8(10) . . . . ?
C29 C30 C31 C32 3.1(8) . . . . ?
C29 C30 C39 O11 -111.7(5) . . . 4_575 ?
C29 C30 C39 O11 68.7(6) . . . . ?
C29 C34 C35 C36 -175.5(10) . . . . ?
C29 C34 C38 C37 -179.6(9) . . . . ?
C30 C29 C34 C35 -133.0(9) . . . . ?
C30 C29 C34 C38 51.6(12) . . . . ?
C30 C31 C32 C27 2.4(9) . . . . ?
C31 C30 C39 O11 73.5(5) . . . 4_575 ?
C31 C30 C39 O11 -106.1(4) . . . . ?
C32 C27 C28 C29 6.4(9) . . . . ?
C32 C27 C33 O9 -164.3(4) . . . . ?
C32 C27 C33 O10 15.7(4) . . . . ?
C32 C27 C33 C33 0(100) . . . 4_575 ?
C33 O9 C33 O10 0(42) 4_575 . . . ?
C33 O9 C33 C27 0(100) 4_575 . . . ?
C33 O10 C33 O9 0(100) 4_575 . . . ?
C33 O10 C33 C27 0(100) 4_575 . . . ?
C33 C27 C28 C29 -179.0(5) . . . . ?
C33 C27 C28 C29 -179.0(5) 4_575 . . . ?
C33 C27 C32 C31 178.5(5) . . . . ?
C33 C27 C32 C31 178.5(5) 4_575 . . . ?
C33 C27 C33 O9 0(100) 4_575 . . . ?
C33 C27 C33 O10 0(100) 4_575 . . . ?
C34 C29 C30 C31 -178.2(7) . . . . ?
C34 C29 C30 C39 7.1(9) . . . . ?
C34 C35 C36 N3 -1.2(18) . . . . ?
C35 C34 C38 C37 5.0(15) . . . . ?
C36 N3 C37 C38 11(2) . . . . ?
C37 N3 C36 C35 -3.7(19) . . . . ?
C38 C34 C35 C36 -0.2(18) . . . . ?
C39 C30 C31 C32 177.9(5) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 167 17 ' '
2 0.000 0.500 0.500 167 17 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_an1eu_sq
_database_code_depnum_ccdc_archive 'CCDC 2019858'
loop_
_audit_author_name
_audit_author_address
ANEu
;Ningxia University
China
;
_audit_update_record             
;
2020-07-29 deposited with the CCDC.	2020-09-15 downloaded from the CCDC.
;
_audit_creation_date             2020-06-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C130 H78 Eu6 N10 O42), 1.25(H4 O2)'
_chemical_formula_sum            'C65 H44 Eu3 N5 O23.50'
_chemical_formula_weight         1726.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Eu Eu -0.1578 3.6682 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   11.520(2)
_cell_length_b                   27.700(5)
_cell_length_c                   11.600(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.121(6)
_cell_angle_gamma                90
_cell_volume                     3619.2(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9031
_cell_measurement_temperature    298.0
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.27
_shelx_estimated_absorpt_T_max   0.778
_shelx_estimated_absorpt_T_min   0.742
_exptl_absorpt_coefficient_mu    2.643
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0386
_diffrn_reflns_av_unetI/netI     0.0199
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            78404
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.507
_diffrn_reflns_theta_min         2.265
_diffrn_ambient_temperature      298.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7966
_reflns_number_total             8452
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.407
_refine_diff_density_min         -1.484
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     696
_refine_ls_number_reflns         8452
_refine_ls_number_restraints     829
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0292
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0322P)²+9.8181P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0769
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O9A-C27 \\sim O9-C27
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C34A \\sim C35A \\sim C36A \\sim N3A \\sim C37A \\sim C38A \\sim C34 \\sim C38
\\sim C37 \\sim N3 \\sim C36 \\sim C35 \\sim C8 \\sim C9 \\sim C10 \\sim N1
\\sim C11 \\sim C12: within 3.8A with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O9) \\sim Ueq, Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 N3, C28, C29, C30, C31, C32, C33, C34, C35, C36, C37, C38
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N3A, C28, C29A, C30A, C31, C32A, C33A, C34A, C35A, C36A, C37A, C38A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 N1, C2, C3, C4, C5, C6, C7, C8, C9, C10, C11, C12
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O5, O4A, C14A, C15A, C20A, C19A, C18A, C26A, O6A, O7A, C17, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 O5, C14, O4, C15, C20, C19, C18, C26, O6, O7, C17, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Others
 Sof(N3A)=Sof(H3A)=Sof(C29A)=Sof(H29A)=Sof(C30A)=Sof(C32A)=Sof(H32A)=Sof(C33A)=
 Sof(H33A)=Sof(C34A)=Sof(C35A)=Sof(H35A)=Sof(C36A)=Sof(H36A)=Sof(C37A)=
 Sof(H37A)=Sof(C38A)=Sof(H38A)=Sof(O9A)=1-FVAR(1)
 Sof(O9)=Sof(N3)=Sof(H3)=Sof(C29)=Sof(H29)=Sof(C30)=Sof(C32)=Sof(H32)=Sof(C33)=
 Sof(H33)=Sof(C34)=Sof(C35)=Sof(H35)=Sof(C36)=Sof(H36)=Sof(C37)=Sof(H37)=
 Sof(C38)=Sof(H38)=FVAR(1)
 Sof(H16A)=Sof(O4A)=Sof(O6A)=Sof(O7A)=Sof(C14A)=Sof(C15A)=Sof(C18A)=Sof(C19A)=
 Sof(H19A)=Sof(C20A)=Sof(H20A)=Sof(C26A)=1-FVAR(2)
 Sof(O4)=Sof(O6)=Sof(O7)=Sof(C14)=Sof(C15)=Sof(H16)=Sof(C18)=Sof(C19)=Sof(H19)=
 Sof(C20)=Sof(H20)=Sof(C26)=FVAR(2)
 Fixed Sof: O13(0.25) H13A(0.25) H13B(0.25) N1(0.5) C3(0.5) H3B(0.5) C4(0.5)
 C6(0.5) H6(0.5) C7(0.5) H7(0.5) C8(0.5) C9(0.5) H9(0.5) C10(0.5) H10(0.5)
 C11(0.5) H11(0.5) C12(0.5) H12A(0.5) O14(0.5) H14A(0.5) H14B(0.5) O15(0.25)
 H15A(0.25) H15B(0.25) O16(0.25) H16B(0.25) H16C(0.25)
6.a Riding coordinates:
 O12(H12), O13(H13A,H13B), O14(H14A,H14B), O15(H15A,H15B), O16(H16B,H16C)
6.b Aromatic/amide H refined with riding coordinates:
 N3(H3), N3A(H3A), C3(H3B), C6(H6), C7(H7), C9(H9), C10(H10), C11(H11),
 C12(H12A), C16(H16), C16(H16A), C19(H19), C20(H20), C22(H22), C23(H23),
 C24(H24), C25(H25), C29(H29), C29A(H29A), C32(H32), C32A(H32A), C33(H33),
 C33A(H33A), C35(H35), C35A(H35A), C36(H36), C36A(H36A), C37(H37), C37A(H37A),
 C38(H38), C38A(H38A), C19A(H19A), C20A(H20A)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.22783(2) 0.250000 0.17536(2) 0.01507(6) Uani 1 2 d S T P . .
Eu2 Eu 0.40899(2) 0.37424(2) 0.12515(2) 0.01608(5) Uani 1 1 d . . . . .
O1 O 0.0198(3) 0.250000 0.0748(4) 0.0418(11) Uani 1 2 d S T P A .
O2 O 0.0585(4) 0.250000 0.2634(4) 0.0687(17) Uani 1 2 d S TU P A .
O3 O -0.5692(2) 0.21081(9) 0.1663(2) 0.0245(5) Uani 1 1 d . . . . .
O4 O 0.273(2) 0.3048(7) 0.334(3) 0.025(3) Uani 0.44(3) 1 d . U . A 1
O5 O 0.3867(2) 0.36845(9) 0.3219(2) 0.0286(6) Uani 1 1 d . U . . .
O6 O 0.3346(16) 0.3402(5) 0.9302(9) 0.028(3) Uani 0.44(3) 1 d . U . A 1
O7 O 0.362(2) 0.4184(6) 0.9265(16) 0.026(3) Uani 0.44(3) 1 d . U . A 1
O8 O 0.6254(3) 0.37048(14) 0.2276(3) 0.0523(10) Uani 1 1 d . . . . .
O9 O 0.5811(9) 0.3657(4) 0.0314(9) 0.047(3) Uani 0.477(4) 1 d D U . B 1
O10 O 1.2031(2) 0.33410(9) 0.1062(2) 0.0274(5) Uani 1 1 d . . . . .
O11 O 1.2121(2) 0.41299(10) 0.1148(3) 0.0342(6) Uani 1 1 d . . . . .
O12 O 0.2436(3) 0.250000 -0.0328(3) 0.0260(7) Uani 1 2 d S T P A .
H12 H 0.284497 0.275980 -0.040966 0.039 Uiso 1 1 d R . . . .
O13 O 0.0468(11) 0.250000 0.5048(10) 0.087(4) Uani 0.5 2 d S T P . .
H13A H 0.020969 0.277350 0.521257 0.131 Uiso 0.25 1 d R . . . .
H13B H 0.034229 0.250000 0.430657 0.131 Uiso 0.5 2 d RS T P . .
N1 N -0.3885(9) 0.3013(5) 0.6032(8) 0.072(2) Uani 0.5 1 d . U . A -1
N2 N 0.5397(3) 0.54078(12) 0.8002(3) 0.0316(7) Uani 1 1 d . . . . .
N3 N 1.0113(10) 0.3210(5) -0.3301(9) 0.0710(17) Uani 0.477(4) 1 d . U . B -1
H3 H 1.018918 0.315048 -0.400960 0.085 Uiso 0.477(4) 1 calc R . . B -1
N3A N 1.0020(9) 0.4691(4) -0.2838(8) 0.0710(16) Uani 0.523(4) 1 d . U . B -2
H3A H 1.016806 0.483396 -0.344992 0.085 Uiso 0.523(4) 1 calc R . . B -2
C1 C -0.0144(4) 0.250000 0.1684(5) 0.0278(11) Uani 1 2 d S T P . .
C2 C -0.1447(4) 0.250000 0.1677(5) 0.0295(10) Uani 1 2 d S TU P A .
C3 C -0.1820(6) 0.2673(3) 0.2689(7) 0.0321(15) Uani 0.5 1 d . U . A -1
H3B H -0.126154 0.278968 0.332586 0.039 Uiso 0.5 1 calc R . . A -1
C4 C -0.3017(6) 0.2669(3) 0.2740(7) 0.0285(14) Uani 0.5 1 d . U . A -1
C5 C -0.3838(4) 0.250000 0.1731(4) 0.0220(9) Uani 1 2 d S TU P . .
C6 C -0.3471(6) 0.2373(2) 0.0732(6) 0.0254(16) Uani 0.5 1 d . U . A -1
H6 H -0.402453 0.227932 0.006561 0.030 Uiso 0.5 1 calc R . . A -1
C7 C -0.2268(6) 0.2383(3) 0.0705(7) 0.030(2) Uani 0.5 1 d . U . A -1
H7 H -0.202804 0.230752 0.000955 0.036 Uiso 0.5 1 calc R . . A -1
C8 C -0.3361(8) 0.2799(5) 0.3869(8) 0.0539(18) Uani 0.5 1 d . U . A -1
C9 C -0.4052(7) 0.2555(11) 0.4373(7) 0.063(2) Uani 0.5 1 d . U . A -1
H9 H -0.443254 0.229010 0.396931 0.076 Uiso 0.5 1 calc R . . A -1
C10 C -0.4280(9) 0.2653(5) 0.5461(8) 0.067(2) Uani 0.5 1 d . U . A -1
H10 H -0.474981 0.243899 0.578060 0.080 Uiso 0.5 1 calc R . . A -1
C11 C -0.3221(11) 0.3322(6) 0.5544(10) 0.068(2) Uani 0.5 1 d . U . A -1
H11 H -0.294319 0.360474 0.594157 0.082 Uiso 0.5 1 calc R . . A -1
C12 C -0.2946(10) 0.3227(5) 0.4466(9) 0.0635(19) Uani 0.5 1 d . U . A -1
H12A H -0.249200 0.344421 0.413630 0.076 Uiso 0.5 1 calc R . . A -1
C13 C -0.5145(4) 0.250000 0.1690(4) 0.0182(9) Uani 1 2 d S T P A .
C14 C 0.3251(19) 0.3417(7) 0.3754(17) 0.014(3) Uani 0.44(3) 1 d . U . A 1
C15 C 0.328(2) 0.3533(6) 0.5038(16) 0.019(3) Uani 0.44(3) 1 d . U . A 1
C16 C 0.3945(3) 0.39191(14) 0.5588(3) 0.0272(7) Uani 1 1 d . U . . .
H16 H 0.436164 0.411211 0.515834 0.033 Uiso 0.44(3) 1 calc R . . A 1
H16A H 0.416889 0.415560 0.510851 0.033 Uiso 0.56(3) 1 calc R . . A 2
C17 C 0.3994(3) 0.40222(14) 0.6778(3) 0.0262(7) Uani 1 1 d . U . . .
C18 C 0.3401(17) 0.3731(5) 0.7441(13) 0.020(3) Uani 0.44(3) 1 d . U . A 1
C19 C 0.2796(14) 0.3328(5) 0.6886(9) 0.024(3) Uani 0.44(3) 1 d . U . A 1
H19 H 0.243002 0.311708 0.732241 0.029 Uiso 0.44(3) 1 calc R . . A 1
C20 C 0.2732(13) 0.3237(5) 0.5702(9) 0.022(2) Uani 0.44(3) 1 d . U . A 1
H20 H 0.230927 0.297033 0.535087 0.027 Uiso 0.44(3) 1 calc R . . A 1
C21 C 0.4513(3) 0.44945(13) 0.7224(3) 0.0257(7) Uani 1 1 d . . . . .
C22 C 0.5365(3) 0.45496(14) 0.8260(3) 0.0296(8) Uani 1 1 d . . . . .
H22 H 0.566090 0.428190 0.871123 0.036 Uiso 1 1 calc R . . . .
C23 C 0.5763(3) 0.50069(15) 0.8610(3) 0.0318(8) Uani 1 1 d . . . . .
H23 H 0.632173 0.503804 0.931239 0.038 Uiso 1 1 calc R . . . .
C24 C 0.4615(4) 0.53501(15) 0.6975(4) 0.0375(9) Uani 1 1 d . . . . .
H24 H 0.437155 0.562170 0.651625 0.045 Uiso 1 1 calc R . . . .
C25 C 0.4155(4) 0.49077(15) 0.6569(3) 0.0376(10) Uani 1 1 d . . . . .
H25 H 0.360653 0.488617 0.585801 0.045 Uiso 1 1 calc R . . . .
C26 C 0.3474(17) 0.3794(6) 0.8756(15) 0.023(3) Uani 0.44(3) 1 d . U . A 1
C27 C 0.6580(4) 0.37570(15) 0.1337(5) 0.0415(11) Uani 1 1 d D . . . .
C28 C 0.7872(4) 0.37856(16) 0.1298(4) 0.0387(9) Uani 1 1 d . U . . .
C29 C 0.8175(7) 0.3608(4) 0.0105(9) 0.0381(17) Uani 0.477(4) 1 d . U . B -1
H29 H 0.757966 0.351355 -0.052610 0.046 Uiso 0.477(4) 1 calc R . . B -1
C29A C 0.8227(6) 0.4015(3) 0.0454(7) 0.0323(16) Uani 0.523(4) 1 d . U . B -2
H29A H 0.766331 0.418410 -0.008716 0.039 Uiso 0.523(4) 1 calc R . . B -2
C30 C 0.9361(7) 0.3597(3) 0.0028(8) 0.0346(16) Uani 0.477(4) 1 d . U . B -1
C30A C 0.9393(6) 0.4021(3) 0.0312(7) 0.0299(14) Uani 0.523(4) 1 d . U . B -2
C31 C 1.0242(3) 0.37738(14) 0.1123(4) 0.0298(7) Uani 1 1 d . U . . .
C32 C 0.9866(8) 0.3890(4) 0.2029(9) 0.0377(19) Uani 0.477(4) 1 d . U . B -1
H32 H 1.041714 0.397879 0.270265 0.045 Uiso 0.477(4) 1 calc R . . B -1
C32A C 0.9943(7) 0.3622(3) 0.2208(7) 0.0293(15) Uani 0.523(4) 1 d . U . B -2
H32A H 1.053496 0.351401 0.282805 0.035 Uiso 0.523(4) 1 calc R . . B -2
C33 C 0.8653(8) 0.3894(4) 0.2074(10) 0.042(2) Uani 0.477(4) 1 d . U . B -1
H33 H 0.845729 0.398946 0.277748 0.050 Uiso 0.477(4) 1 calc R . . B -1
C33A C 0.8776(7) 0.3636(3) 0.2331(7) 0.0304(15) Uani 0.523(4) 1 d . U . B -2
H33A H 0.856878 0.355493 0.303968 0.036 Uiso 0.523(4) 1 calc R . . B -2
C34 C 0.9684(10) 0.3448(5) -0.1093(9) 0.0556(15) Uani 0.477(4) 1 d . U . B -1
C34A C 0.9658(9) 0.4253(4) -0.0770(8) 0.0528(14) Uani 0.523(4) 1 d . U . B -2
C35 C 0.9219(11) 0.3038(5) -0.1659(10) 0.0625(17) Uani 0.477(4) 1 d . U . B -1
H35 H 0.873487 0.283808 -0.132064 0.075 Uiso 0.477(4) 1 calc R . . B -1
C35A C 0.9126(9) 0.4725(4) -0.1113(9) 0.0604(16) Uani 0.523(4) 1 d . U . B -2
H35A H 0.870975 0.489793 -0.064511 0.073 Uiso 0.523(4) 1 calc R . . B -2
C36 C 0.9475(12) 0.2922(6) -0.2744(11) 0.0704(18) Uani 0.477(4) 1 d . U . B -1
H36 H 0.919054 0.263214 -0.309789 0.085 Uiso 0.477(4) 1 calc R . . B -1
C36A C 0.9290(10) 0.4890(5) -0.2175(10) 0.0656(18) Uani 0.523(4) 1 d . U . B -2
H36A H 0.886546 0.516393 -0.247725 0.079 Uiso 0.523(4) 1 calc R . . B -2
C37 C 1.0626(11) 0.3594(6) -0.2701(10) 0.0659(16) Uani 0.477(4) 1 d . U . B -1
H37 H 1.114694 0.378106 -0.302448 0.079 Uiso 0.477(4) 1 calc R . . B -1
C37A C 1.0502(10) 0.4251(5) -0.2471(10) 0.0664(16) Uani 0.523(4) 1 d . U . B -2
H37A H 1.094870 0.409399 -0.293884 0.080 Uiso 0.523(4) 1 calc R . . B -2
C38 C 1.0405(12) 0.3718(6) -0.1625(11) 0.0618(15) Uani 0.477(4) 1 d . U . B -1
H38 H 1.075765 0.399436 -0.124978 0.074 Uiso 0.477(4) 1 calc R . . B -1
C38A C 1.0362(10) 0.4029(5) -0.1451(9) 0.0612(15) Uani 0.523(4) 1 d . U . B -2
H38A H 1.072949 0.373536 -0.122008 0.073 Uiso 0.523(4) 1 calc R . . B -2
C39 C 1.1538(3) 0.37484(13) 0.1099(3) 0.0241(7) Uani 1 1 d . . . . .
O14 O 0.5936(12) 0.2952(5) -0.1780(9) 0.132(5) Uani 0.5 1 d . U . . .
H14A H 0.585195 0.313213 -0.238645 0.198 Uiso 0.5 1 d R . . . .
H14B H 0.595685 0.314773 -0.121075 0.198 Uiso 0.5 1 d R . . . .
O4A O 0.2990(19) 0.2979(6) 0.345(2) 0.028(3) Uani 0.56(3) 1 d . U . A 2
O6A O 0.3817(14) 0.3296(4) 0.9391(8) 0.033(2) Uani 0.56(3) 1 d . U . A 2
O7A O 0.3453(15) 0.4075(5) 0.9222(12) 0.0238(19) Uani 0.56(3) 1 d . U . A 2
C14A C 0.3502(15) 0.3365(6) 0.3823(14) 0.017(3) Uani 0.56(3) 1 d . U . A 2
C15A C 0.3566(16) 0.3469(6) 0.5099(13) 0.024(3) Uani 0.56(3) 1 d . U . A 2
C18A C 0.3680(15) 0.3633(5) 0.7490(10) 0.024(3) Uani 0.56(3) 1 d . U . A 2
C19A C 0.3280(18) 0.3193(5) 0.6958(8) 0.037(3) Uani 0.56(3) 1 d . U . A 2
H19A H 0.307302 0.294763 0.742483 0.044 Uiso 0.56(3) 1 calc R . . A 2
C20A C 0.3183(18) 0.3109(5) 0.5786(8) 0.038(3) Uani 0.56(3) 1 d . U . A 2
H20A H 0.286941 0.282051 0.544783 0.046 Uiso 0.56(3) 1 calc R . . A 2
C26A C 0.3623(15) 0.3680(5) 0.8763(11) 0.022(2) Uani 0.56(3) 1 d . U . A 2
O9A O 0.5834(7) 0.3891(3) 0.0500(8) 0.046(2) Uani 0.523(4) 1 d D . . B 2
O15 O 0.215(2) 0.4923(7) 0.843(2) 0.106(8) Uani 0.25 1 d . . . . .
H15A H 0.146715 0.482782 0.807067 0.160 Uiso 0.25 1 d R . . . .
H15B H 0.256585 0.466742 0.854047 0.160 Uiso 0.25 1 d R . . . .
O16 O 0.0444(19) 0.1681(11) 0.4521(17) 0.118(9) Uani 0.25 1 d . . . . .
H16B H -0.014286 0.170289 0.394032 0.177 Uiso 0.25 1 d R . . . .
H16C H 0.016474 0.176159 0.511542 0.177 Uiso 0.25 1 d R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O1 2.435(4) . ?
Eu1 O2 2.384(4) . ?
Eu1 O3 2.600(2) 4_665 ?
Eu1 O3 2.600(2) 1_655 ?
Eu1 O4 2.35(3) 4_565 ?
Eu1 O4 2.35(3) . ?
Eu1 O10 2.461(3) 1_455 ?
Eu1 O10 2.461(3) 4_465 ?
Eu1 O12 2.459(3) . ?
Eu1 H12 2.816(3) 4_565 ?
Eu1 H12 2.8158 . ?
Eu1 C13 2.985(5) 1_655 ?
Eu1 O4A 2.37(2) . ?
Eu1 O4A 2.37(2) 4_565 ?
Eu2 O3 2.406(2) 4_665 ?
Eu2 O5 2.356(2) . ?
Eu2 O6 2.434(10) 1_554 ?
Eu2 O7 2.564(18) 1_554 ?
Eu2 O8 2.529(3) . ?
Eu2 O9 2.464(11) . ?
Eu2 O10 2.586(3) 1_455 ?
Eu2 O11 2.490(3) 1_455 ?
Eu2 N2 2.535(3) 3_666 ?
Eu2 O6A 2.449(8) 1_554 ?
Eu2 O7A 2.491(14) 1_554 ?
Eu2 O9A 2.388(9) . ?
O1 C1 1.230(7) . ?
O1 C1 1.230(7) 4_565 ?
O2 C1 1.238(7) 4_565 ?
O2 C1 1.238(7) . ?
O3 C13 1.253(3) . ?
O4 C14 1.232(15) . ?
O5 C14 1.274(15) . ?
O5 C14A 1.253(12) . ?
O6 C26 1.282(13) . ?
O7 C26 1.224(14) . ?
O8 C27 1.232(6) . ?
O9 C27 1.353(11) . ?
O10 C39 1.269(4) . ?
O11 C39 1.247(4) . ?
O12 H12 0.8759 . ?
O12 H12 0.8759 4_565 ?
O13 H13A 0.8501 . ?
O13 H13A 0.8501 4_565 ?
O13 H13B 0.8418 . ?
N1 C10 1.232(16) . ?
N1 C11 1.350(17) . ?
N2 C23 1.336(5) . ?
N2 C24 1.344(5) . ?
N3 H3 0.8600 . ?
N3 C36 1.339(17) . ?
N3 C37 1.339(18) . ?
N3A H3A 0.8600 . ?
N3A C36A 1.370(15) . ?
N3A C37A 1.369(16) . ?
C1 C1 0.000(13) 4_565 ?
C1 C2 1.500(7) . ?
C2 C3 1.417(9) . ?
C2 C7 1.350(9) . ?
C3 H3B 0.9300 . ?
C3 C4 1.392(9) . ?
C4 C5 1.421(8) . ?
C4 C8 1.489(11) . ?
C5 C6 1.361(8) . ?
C5 C13 1.496(6) . ?
C6 H6 0.9300 . ?
C6 C7 1.393(8) . ?
C7 H7 0.9300 . ?
C8 C9 1.28(2) . ?
C8 C12 1.407(17) . ?
C9 H9 0.9300 . ?
C9 C10 1.368(13) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C11 C12 1.378(14) . ?
C12 H12A 0.9300 . ?
C14 C15 1.517(17) . ?
C15 C16 1.387(16) . ?
C15 C20 1.369(17) . ?
C16 H16 0.9300 . ?
C16 H16A 0.9300 . ?
C16 C17 1.400(5) . ?
C16 C15A 1.400(13) . ?
C17 C18 1.389(14) . ?
C17 C21 1.485(5) . ?
C17 C18A 1.448(11) . ?
C18 C19 1.399(15) . ?
C18 C26 1.521(17) . ?
C19 H19 0.9300 . ?
C19 C20 1.384(11) . ?
C20 H20 0.9300 . ?
C21 C22 1.392(5) . ?
C21 C25 1.388(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.379(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C25 1.378(6) . ?
C25 H25 0.9300 . ?
C27 C28 1.501(5) . ?
C27 O9A 1.212(9) . ?
C28 C29 1.575(11) . ?
C28 C29A 1.302(9) . ?
C28 C33 1.170(11) . ?
C28 C33A 1.472(9) . ?
C29 H29 0.9300 . ?
C29 C30 1.388(11) . ?
C29A H29A 0.9300 . ?
C29A C30A 1.388(9) . ?
C30 C31 1.530(10) . ?
C30 C34 1.484(14) . ?
C30A C31 1.387(8) . ?
C30A C34A 1.497(11) . ?
C31 C32 1.260(10) . ?
C31 C32A 1.436(9) . ?
C31 C39 1.501(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.409(12) . ?
C32A H32A 0.9300 . ?
C32A C33A 1.383(10) . ?
C33 H33 0.9300 . ?
C33A H33A 0.9300 . ?
C34 C35 1.363(18) . ?
C34 C38 1.359(17) . ?
C34A C35A 1.462(15) . ?
C34A C38A 1.392(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.389(16) . ?
C35A H35A 0.9300 . ?
C35A C36A 1.364(14) . ?
C36 H36 0.9300 . ?
C36A H36A 0.9300 . ?
C37 H37 0.9300 . ?
C37 C38 1.369(17) . ?
C37A H37A 0.9300 . ?
C37A C38A 1.373(15) . ?
C38 H38 0.9300 . ?
C38A H38A 0.9300 . ?
O14 H14A 0.8507 . ?
O14 H14B 0.8503 . ?
O4A C14A 1.254(12) . ?
O6A C26A 1.282(11) . ?
O7A C26A 1.250(11) . ?
C14A C15A 1.495(14) . ?
C15A C20A 1.405(14) . ?
C18A C19A 1.401(12) . ?
C18A C26A 1.497(12) . ?
C19A H19A 0.9300 . ?
C19A C20A 1.360(11) . ?
C20A H20A 0.9300 . ?
O15 H15A 0.8501 . ?
O15 H15B 0.8500 . ?
O16 H16B 0.8500 . ?
O16 H16C 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
O1 Eu1 O3 141.59(9) . 4_665 ?
O1 Eu1 O3 141.59(9) . 1_655 ?
O1 Eu1 O10 78.99(6) . 4_465 ?
O1 Eu1 O10 78.99(6) . 1_455 ?
O1 Eu1 O12 78.35(13) . . ?
O1 Eu1 H12 87.83(12) . 4_565 ?
O1 Eu1 H12 87.8 . . ?
O1 Eu1 C13 150.69(13) . 1_655 ?
O2 Eu1 O1 52.69(15) . . ?
O2 Eu1 O3 147.22(9) . 4_665 ?
O2 Eu1 O3 147.22(9) . 1_655 ?
O2 Eu1 O10 95.21(7) . 4_465 ?
O2 Eu1 O10 95.21(7) . 1_455 ?
O2 Eu1 O12 131.04(15) . . ?
O2 Eu1 H12 138.20(13) . 4_565 ?
O2 Eu1 H12 138.2 . . ?
O2 Eu1 C13 156.62(14) . 1_655 ?
O3 Eu1 O3 49.37(11) 4_665 1_655 ?
O3 Eu1 H12 72.1 1_655 . ?
O3 Eu1 H12 58.57(9) 1_655 4_565 ?
O3 Eu1 H12 58.6 4_665 . ?
O3 Eu1 H12 72.07(9) 4_665 4_565 ?
O3 Eu1 C13 24.71(5) 4_665 1_655 ?
O3 Eu1 C13 24.71(5) 1_655 1_655 ?
O4 Eu1 O1 114.0(6) . . ?
O4 Eu1 O1 114.0(6) 4_565 . ?
O4 Eu1 O2 74.4(8) 4_565 . ?
O4 Eu1 O2 74.4(8) . . ?
O4 Eu1 O3 104.4(6) 4_565 4_665 ?
O4 Eu1 O3 104.4(6) . 1_655 ?
O4 Eu1 O3 73.1(8) 4_565 1_655 ?
O4 Eu1 O3 73.1(8) . 4_665 ?
O4 Eu1 O4 80.2(13) 4_565 . ?
O4 Eu1 O10 68.6(7) 4_565 4_465 ?
O4 Eu1 O10 148.8(7) . 4_465 ?
O4 Eu1 O10 148.8(7) 4_565 1_455 ?
O4 Eu1 O10 68.6(7) . 1_455 ?
O4 Eu1 O12 135.7(8) . . ?
O4 Eu1 O12 135.7(8) 4_565 . ?
O4 Eu1 H12 118.4(8) 4_565 4_565 ?
O4 Eu1 H12 143.7(8) . 4_565 ?
O4 Eu1 H12 143.7 4_565 . ?
O4 Eu1 H12 118.4 . . ?
O4 Eu1 C13 87.8(7) 4_565 1_655 ?
O4 Eu1 C13 87.8(7) . 1_655 ?
O4 Eu1 O4A 74.5(4) . 4_565 ?
O4 Eu1 O4A 8.7(9) 4_565 4_565 ?
O10 Eu1 O3 115.19(8) 1_455 1_655 ?
O10 Eu1 O3 68.59(8) 1_455 4_665 ?
O10 Eu1 O3 68.59(8) 4_465 1_655 ?
O10 Eu1 O3 115.19(8) 4_465 4_665 ?
O10 Eu1 O10 142.39(13) 4_465 1_455 ?
O10 Eu1 H12 60.00(7) 4_465 4_565 ?
O10 Eu1 H12 60.0 1_455 . ?
O10 Eu1 H12 89.1 4_465 . ?
O10 Eu1 H12 89.08(7) 1_455 4_565 ?
O10 Eu1 C13 92.26(6) 1_455 1_655 ?
O10 Eu1 C13 92.26(6) 4_465 1_655 ?
O12 Eu1 O3 73.01(10) . 4_665 ?
O12 Eu1 O3 73.01(10) . 1_655 ?
O12 Eu1 O10 72.97(6) . 4_465 ?
O12 Eu1 O10 72.97(6) . 1_455 ?
O12 Eu1 H12 17.5 . . ?
O12 Eu1 H12 17.49(2) . 4_565 ?
O12 Eu1 C13 72.34(12) . 1_655 ?
H12 Eu1 H12 29.6 . 4_565 ?
C13 Eu1 H12 63.90(11) 1_655 4_565 ?
C13 Eu1 H12 63.9 1_655 . ?
O4A Eu1 O1 122.1(6) . . ?
O4A Eu1 O1 122.1(6) 4_565 . ?
O4A Eu1 O2 79.4(6) 4_565 . ?
O4A Eu1 O2 79.4(6) . . ?
O4A Eu1 O12 136.9(6) . . ?
O4A Eu1 O12 136.9(6) 4_565 . ?
O4A Eu1 H12 141.1 4_565 . ?
O4A Eu1 H12 119.5 . . ?
O4A Eu1 O4A 68.0(10) 4_565 . ?
O3 Eu2 O6 78.8(4) 4_665 1_554 ?
O3 Eu2 O7 129.7(4) 4_665 1_554 ?
O3 Eu2 O8 79.34(11) 4_665 . ?
O3 Eu2 O9 86.2(2) 4_665 . ?
O3 Eu2 O10 69.61(8) 4_665 1_455 ?
O3 Eu2 O11 119.19(8) 4_665 1_455 ?
O3 Eu2 N2 146.54(10) 4_665 3_666 ?
O3 Eu2 O6A 70.7(3) 4_665 1_554 ?
O3 Eu2 O7A 123.2(3) 4_665 1_554 ?
O5 Eu2 O3 76.65(9) . 4_665 ?
O5 Eu2 O6 141.7(3) . 1_554 ?
O5 Eu2 O7 149.2(5) . 1_554 ?
O5 Eu2 O8 80.76(11) . . ?
O5 Eu2 O9 133.0(2) . . ?
O5 Eu2 O10 76.62(9) . 1_455 ?
O5 Eu2 O11 78.02(10) . 1_455 ?
O5 Eu2 N2 78.30(10) . 3_666 ?
O5 Eu2 O6A 143.1(2) . 1_554 ?
O5 Eu2 O7A 150.5(4) . 1_554 ?
O5 Eu2 O9A 129.5(2) . . ?
O6 Eu2 O7 51.9(3) 1_554 1_554 ?
O6 Eu2 O8 122.7(5) 1_554 . ?
O6 Eu2 O9 73.2(5) 1_554 . ?
O6 Eu2 O10 67.5(3) 1_554 1_455 ?
O6 Eu2 O11 89.0(5) 1_554 1_455 ?
O6 Eu2 N2 133.5(3) 1_554 3_666 ?
O6 Eu2 O6A 14.2(2) 1_554 1_554 ?
O6 Eu2 O7A 44.7(3) 1_554 1_554 ?
O7 Eu2 O10 96.5(5) 1_554 1_455 ?
O8 Eu2 O7 116.2(5) . 1_554 ?
O8 Eu2 O10 144.92(11) . 1_455 ?
O8 Eu2 N2 75.02(12) . 3_666 ?
O9 Eu2 O7 71.6(6) . 1_554 ?
O9 Eu2 O8 53.0(2) . . ?
O9 Eu2 O10 136.8(2) . 1_455 ?
O9 Eu2 O11 146.0(2) . 1_455 ?
O9 Eu2 N2 95.1(3) . 3_666 ?
O9 Eu2 O7A 73.9(4) . 1_554 ?
O11 Eu2 O7 74.6(5) 1_455 1_554 ?
O11 Eu2 O8 147.03(10) 1_455 . ?
O11 Eu2 O10 51.05(9) 1_455 1_455 ?
O11 Eu2 N2 76.17(10) 1_455 3_666 ?
O11 Eu2 O7A 73.2(4) 1_455 1_554 ?
N2 Eu2 O7 81.6(4) 3_666 1_554 ?
N2 Eu2 O10 124.90(10) 3_666 1_455 ?
O6A Eu2 O8 108.9(4) 1_554 . ?
O6A Eu2 O7A 52.8(3) 1_554 1_554 ?
O7A Eu2 O8 121.7(4) 1_554 . ?
O9A Eu2 O8 49.9(2) . . ?
O9A Eu2 O7A 72.2(4) . 1_554 ?
C1 O1 Eu1 92.4(3) . . ?
C1 O1 Eu1 92.4(3) 4_565 . ?
C1 O1 C1 0.0(4) 4_565 . ?
C1 O2 Eu1 94.7(3) . . ?
C1 O2 Eu1 94.7(3) 4_565 . ?
C1 O2 C1 0.0(4) 4_565 . ?
Eu1 O3 Eu1 0.000(9) 4_465 1_455 ?
Eu2 O3 Eu1 111.07(9) 4_465 4_465 ?
Eu2 O3 Eu1 111.07(9) 4_465 1_455 ?
C13 O3 Eu1 95.1(2) . 4_465 ?
C13 O3 Eu1 95.1(2) . 1_455 ?
C13 O3 Eu2 152.2(2) . 4_465 ?
C14 O4 Eu1 148(3) . . ?
C14 O5 Eu2 134.1(10) . . ?
C14A O5 Eu2 134.9(8) . . ?
C26 O6 Eu2 94.3(9) . 1_556 ?
C26 O7 Eu2 89.7(9) . 1_556 ?
C27 O8 Eu2 91.9(3) . . ?
C27 O9 Eu2 91.9(5) . . ?
Eu1 O10 Eu2 109.75(9) 1_655 1_655 ?
C39 O10 Eu1 148.5(2) . 1_655 ?
C39 O10 Eu2 91.4(2) . 1_655 ?
C39 O11 Eu2 96.5(2) . 1_655 ?
Eu1 O12 H12 104.99(5) . 4_565 ?
Eu1 O12 H12 105.0 . . ?
H12 O12 H12 110.5 . 4_565 ?
H13A O13 H13A 126.1 . 4_565 ?
H13A O13 H13B 103.7 . . ?
H13B O13 H13A 103.7 . 4_565 ?
C10 N1 C11 117.8(10) . . ?
C23 N2 Eu2 124.5(2) . 3_666 ?
C23 N2 C24 116.6(3) . . ?
C24 N2 Eu2 118.6(3) . 3_666 ?
C36 N3 H3 121.7 . . ?
C37 N3 H3 121.7 . . ?
C37 N3 C36 116.6(11) . . ?
C36A N3A H3A 121.9 . . ?
C37A N3A H3A 121.9 . . ?
C37A N3A C36A 116.1(10) . . ?
O1 C1 O2 120.2(5) . . ?
O1 C1 C2 120.0(5) . . ?
O2 C1 C2 119.8(5) . . ?
C1 C1 O1 0(10) 4_565 . ?
C1 C1 O2 0(10) 4_565 . ?
C1 C1 C2 0(10) 4_565 . ?
C1 C2 C1 0.0(4) 4_565 . ?
C3 C2 C1 118.3(5) . 4_565 ?
C3 C2 C1 118.3(5) . . ?
C7 C2 C1 122.0(5) . . ?
C7 C2 C1 122.0(5) . 4_565 ?
C7 C2 C3 119.5(5) . . ?
C2 C3 H3B 119.7 . . ?
C4 C3 C2 120.5(7) . . ?
C4 C3 H3B 119.7 . . ?
C3 C4 C5 117.5(6) . . ?
C3 C4 C8 118.9(7) . . ?
C5 C4 C8 123.3(6) . . ?
C4 C5 C13 121.2(5) . . ?
C6 C5 C4 120.9(5) . . ?
C6 C5 C13 117.6(5) . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.2(6) . . ?
C7 C6 H6 119.9 . . ?
C2 C7 C6 120.8(6) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C4 125.7(13) . . ?
C9 C8 C12 113.6(13) . . ?
C12 C8 C4 120.7(9) . . ?
C8 C9 H9 117.4 . . ?
C8 C9 C10 125(2) . . ?
C10 C9 H9 117.4 . . ?
N1 C10 C9 122.3(15) . . ?
N1 C10 H10 118.8 . . ?
C9 C10 H10 118.8 . . ?
N1 C11 H11 119.4 . . ?
N1 C11 C12 121.2(13) . . ?
C12 C11 H11 119.4 . . ?
C8 C12 H12A 120.4 . . ?
C11 C12 C8 119.3(12) . . ?
C11 C12 H12A 120.4 . . ?
O3 C13 O3 120.2(4) . 4_565 ?
O3 C13 C5 119.9(2) 4_565 . ?
O3 C13 C5 119.9(2) . . ?
O4 C14 O5 125(2) . . ?
O4 C14 C15 118(2) . . ?
O5 C14 C15 116.9(16) . . ?
C16 C15 C14 120.9(15) . . ?
C20 C15 C14 120.3(12) . . ?
C20 C15 C16 118.6(13) . . ?
C15 C16 H16 119.5 . . ?
C15 C16 C17 121.0(8) . . ?
C17 C16 H16 119.5 . . ?
C17 C16 H16A 119.1 . . ?
C15A C16 H16A 119.1 . . ?
C15A C16 C17 121.7(7) . . ?
C16 C17 C21 116.9(3) . . ?
C16 C17 C18A 116.6(6) . . ?
C18 C17 C16 120.3(7) . . ?
C18 C17 C21 121.9(7) . . ?
C18A C17 C21 126.0(5) . . ?
C17 C18 C19 117.7(11) . . ?
C17 C18 C26 123.9(13) . . ?
C19 C18 C26 118.1(11) . . ?
C18 C19 H19 119.4 . . ?
C20 C19 C18 121.3(10) . . ?
C20 C19 H19 119.4 . . ?
C15 C20 C19 121.0(11) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 C17 123.8(3) . . ?
C25 C21 C17 119.0(3) . . ?
C25 C21 C22 117.2(3) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 119.1(4) . . ?
C23 C22 H22 120.5 . . ?
N2 C23 C22 124.0(3) . . ?
N2 C23 H23 118.0 . . ?
C22 C23 H23 118.0 . . ?
N2 C24 H24 118.4 . . ?
N2 C24 C25 123.1(4) . . ?
C25 C24 H24 118.4 . . ?
C21 C25 H25 120.1 . . ?
C24 C25 C21 119.9(4) . . ?
C24 C25 H25 120.1 . . ?
O6 C26 C18 114.2(12) . . ?
O7 C26 O6 121.9(13) . . ?
O7 C26 C18 123.9(11) . . ?
O8 C27 O9 119.1(6) . . ?
O8 C27 C28 121.4(4) . . ?
O9 C27 C28 117.1(6) . . ?
O9A C27 O8 116.6(6) . . ?
O9A C27 C28 120.0(6) . . ?
C27 C28 C29 114.5(5) . . ?
C29A C28 C27 121.2(5) . . ?
C29A C28 C33A 118.0(5) . . ?
C33 C28 C27 126.7(6) . . ?
C33 C28 C29 118.6(6) . . ?
C33A C28 C27 119.7(5) . . ?
C28 C29 H29 121.1 . . ?
C30 C29 C28 117.8(8) . . ?
C30 C29 H29 121.1 . . ?
C28 C29A H29A 118.0 . . ?
C28 C29A C30A 124.1(7) . . ?
C30A C29A H29A 118.0 . . ?
C29 C30 C31 115.4(8) . . ?
C29 C30 C34 119.6(9) . . ?
C34 C30 C31 124.9(7) . . ?
C29A C30A C31 118.4(6) . . ?
C29A C30A C34A 118.6(7) . . ?
C31 C30A C34A 122.8(6) . . ?
C30A C31 C32A 118.3(5) . . ?
C30A C31 C39 125.0(4) . . ?
C32 C31 C30 119.4(6) . . ?
C32 C31 C39 123.0(5) . . ?
C32A C31 C39 115.1(4) . . ?
C39 C31 C30 117.3(4) . . ?
C31 C32 H32 118.3 . . ?
C31 C32 C33 123.3(9) . . ?
C33 C32 H32 118.3 . . ?
C31 C32A H32A 120.0 . . ?
C33A C32A C31 119.9(7) . . ?
C33A C32A H32A 120.0 . . ?
C28 C33 C32 125.3(10) . . ?
C28 C33 H33 117.3 . . ?
C32 C33 H33 117.3 . . ?
C28 C33A H33A 121.3 . . ?
C32A C33A C28 117.4(7) . . ?
C32A C33A H33A 121.3 . . ?
C35 C34 C30 120.5(10) . . ?
C38 C34 C30 122.3(12) . . ?
C38 C34 C35 117.1(11) . . ?
C35A C34A C30A 117.7(9) . . ?
C38A C34A C30A 122.0(10) . . ?
C38A C34A C35A 120.3(9) . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.5(12) . . ?
C36 C35 H35 120.2 . . ?
C34A C35A H35A 122.7 . . ?
C36A C35A C34A 114.6(11) . . ?
C36A C35A H35A 122.7 . . ?
N3 C36 C35 122.8(14) . . ?
N3 C36 H36 118.6 . . ?
C35 C36 H36 118.6 . . ?
N3A C36A H36A 116.9 . . ?
C35A C36A N3A 126.1(12) . . ?
C35A C36A H36A 116.9 . . ?
N3 C37 H37 119.1 . . ?
N3 C37 C38 121.9(13) . . ?
C38 C37 H37 119.1 . . ?
N3A C37A H37A 118.2 . . ?
N3A C37A C38A 123.6(11) . . ?
C38A C37A H37A 118.2 . . ?
C34 C38 C37 121.6(14) . . ?
C34 C38 H38 119.2 . . ?
C37 C38 H38 119.2 . . ?
C34A C38A H38A 120.7 . . ?
C37A C38A C34A 118.5(12) . . ?
C37A C38A H38A 120.7 . . ?
O10 C39 Eu2 62.75(18) . 1_655 ?
O10 C39 C31 119.8(3) . . ?
O11 C39 Eu2 58.27(18) . 1_655 ?
O11 C39 O10 121.0(3) . . ?
O11 C39 C31 119.2(3) . . ?
C31 C39 Eu2 175.0(3) . 1_655 ?
H14A O14 H14B 104.4 . . ?
C14A O4A Eu1 145.0(19) . . ?
O5 C14A O4A 126.7(18) . . ?
O5 C14A C15A 117.7(14) . . ?
O4A C14A C15A 115.3(16) . . ?
C16 C15A C14A 121.2(13) . . ?
C16 C15A C20A 120.7(11) . . ?
C20A C15A C14A 118.0(10) . . ?
C17 C18A C26A 124.5(9) . . ?
C19A C18A C17 119.7(9) . . ?
C19A C18A C26A 115.5(8) . . ?
C18A C19A H19A 118.7 . . ?
C20A C19A C18A 122.6(9) . . ?
C20A C19A H19A 118.7 . . ?
C15A C20A H20A 120.8 . . ?
C19A C20A C15A 118.5(10) . . ?
C19A C20A H20A 120.8 . . ?
O6A C26A C18A 116.8(8) . . ?
O7A C26A O6A 120.5(9) . . ?
O7A C26A C18A 122.6(9) . . ?
C27 O9A Eu2 99.5(6) . . ?
H15A O15 H15B 104.5 . . ?
H16B O16 H16C 104.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O12 H12 O6 0.88 1.92 2.777(10) 165.4 1_554 yes
O12 H12 O6A 0.88 1.90 2.778(9) 176.1 1_554 yes
O13 H13A O16 0.85 1.76 2.35(3) 124.7 4_565 yes
O13 H13B O2 0.84 2.02 2.831(12) 162.5 . yes
C22 H22 O9A 0.93 2.31 3.128(9) 146.2 1_556 yes
O14 H14B O9 0.85 2.30 3.143(15) 174.1 . yes
O15 H15B O7 0.85 1.89 2.71(3) 161.9 . yes
O15 H15B O7A 0.85 2.01 2.83(2) 164.9 . yes

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
Eu1 O1 C1 O2 0.000(1) . . . . ?
Eu1 O1 C1 C1 0(100) . . . 4_565 ?
Eu1 O1 C1 C2 180.000(0) . . . . ?
Eu1 O2 C1 O1 0.000(0) . . . . ?
Eu1 O2 C1 C1 0.00(13) . . . 4_565 ?
Eu1 O2 C1 C2 180.000(0) . . . . ?
Eu1 O3 C13 O3 -4.8(5) 4_465 . . 4_565 ?
Eu1 O3 C13 O3 -4.8(5) 1_455 . . 4_565 ?
Eu1 O3 C13 C5 176.3(4) 1_455 . . . ?
Eu1 O3 C13 C5 176.3(4) 4_465 . . . ?
Eu1 O4 C14 O5 2(5) . . . . ?
Eu1 O4 C14 C15 -171(2) . . . . ?
Eu1 O10 C39 Eu2 133.4(4) 1_655 . . 1_655 ?
Eu1 O10 C39 O11 136.4(4) 1_655 . . . ?
Eu1 O10 C39 C31 -41.6(6) 1_655 . . . ?
Eu1 O4A C14A O5 0(4) . . . . ?
Eu1 O4A C14A C15A 173.7(19) . . . . ?
Eu2 O3 C13 O3 155.9(2) 4_465 . . 4_565 ?
Eu2 O3 C13 C5 -23.0(8) 4_465 . . . ?
Eu2 O5 C14 O4 13(3) . . . . ?
Eu2 O5 C14 C15 -174.2(10) . . . . ?
Eu2 O5 C14A O4A -10(3) . . . . ?
Eu2 O5 C14A C15A 176.9(9) . . . . ?
Eu2 O6 C26 O7 -15.5(17) 1_556 . . . ?
Eu2 O6 C26 C18 165.5(13) 1_556 . . . ?
Eu2 O7 C26 O6 14.7(16) 1_556 . . . ?
Eu2 O7 C26 C18 -166.4(15) 1_556 . . . ?
Eu2 O8 C27 O9 -20.1(6) . . . . ?
Eu2 O8 C27 C28 178.0(4) . . . . ?
Eu2 O8 C27 O9A 14.0(7) . . . . ?
Eu2 O9 C27 O8 20.7(6) . . . . ?
Eu2 O9 C27 C28 -176.6(3) . . . . ?
Eu2 O10 C39 O11 3.0(4) 1_655 . . . ?
Eu2 O10 C39 C31 -175.1(3) 1_655 . . . ?
Eu2 O11 C39 O10 -3.1(4) 1_655 . . . ?
Eu2 O11 C39 C31 175.0(3) 1_655 . . . ?
Eu2 N2 C23 C22 171.7(3) 3_666 . . . ?
Eu2 N2 C24 C25 -171.0(4) 3_666 . . . ?
Eu2 O6A C26A O7A -11.2(13) 1_556 . . . ?
Eu2 O6A C26A C18A 165.4(11) 1_556 . . . ?
Eu2 O7A C26A O6A 11.0(13) 1_556 . . . ?
Eu2 O7A C26A C18A -165.4(13) 1_556 . . . ?
O1 C1 C2 C1 0(100) . . . 4_565 ?
O1 C1 C2 C3 -157.4(4) . . . . ?
O1 C1 C2 C7 16.5(4) . . . . ?
O2 C1 C2 C1 0(100) . . . 4_565 ?
O2 C1 C2 C3 22.6(4) . . . . ?
O2 C1 C2 C7 -163.5(4) . . . . ?
O4 C14 C15 C16 174(2) . . . . ?
O4 C14 C15 C20 -1(3) . . . . ?
O5 C14 C15 C16 1(3) . . . . ?
O5 C14 C15 C20 -174.1(16) . . . . ?
O5 C14A C15A C16 4(2) . . . . ?
O5 C14A C15A C20A -178.7(13) . . . . ?
O8 C27 C28 C29 152.4(5) . . . . ?
O8 C27 C28 C29A -153.5(6) . . . . ?
O8 C27 C28 C33 -22.3(10) . . . . ?
O8 C27 C28 C33A 14.7(8) . . . . ?
O8 C27 O9A Eu2 -15.1(7) . . . . ?
O9 C27 C28 C29 -9.9(8) . . . . ?
O9 C27 C28 C33 175.5(9) . . . . ?
N1 C11 C12 C8 -0.4(19) . . . . ?
N2 C24 C25 C21 -1.0(7) . . . . ?
N3 C37 C38 C34 2(2) . . . . ?
N3A C37A C38A C34A 2.4(19) . . . . ?
C1 O1 C1 O2 0(100) 4_565 . . . ?
C1 O1 C1 C2 0(36) 4_565 . . . ?
C1 O2 C1 O1 0(100) 4_565 . . . ?
C1 O2 C1 C2 0(100) 4_565 . . . ?
C1 C1 C2 C3 0(12) 4_565 . . . ?
C1 C1 C2 C7 0(13) 4_565 . . . ?
C1 C2 C3 C4 -178.4(6) . . . . ?
C1 C2 C3 C4 -178.4(6) 4_565 . . . ?
C1 C2 C7 C6 178.2(5) . . . . ?
C1 C2 C7 C6 178.2(5) 4_565 . . . ?
C2 C3 C4 C5 -1.8(10) . . . . ?
C2 C3 C4 C8 172.8(8) . . . . ?
C3 C2 C7 C6 -7.9(9) . . . . ?
C3 C4 C5 C6 -3.7(9) . . . . ?
C3 C4 C5 C13 -177.8(5) . . . . ?
C3 C4 C8 C9 -130.3(13) . . . . ?
C3 C4 C8 C12 51.4(13) . . . . ?
C4 C5 C6 C7 3.4(8) . . . . ?
C4 C5 C13 O3 -113.3(5) . . . . ?
C4 C5 C13 O3 67.9(6) . . . 4_565 ?
C4 C8 C9 C10 173.8(13) . . . . ?
C4 C8 C12 C11 -176.1(10) . . . . ?
C5 C4 C8 C9 43.9(16) . . . . ?
C5 C4 C8 C12 -134.3(9) . . . . ?
C5 C6 C7 C2 2.5(9) . . . . ?
C6 C5 C13 O3 72.5(5) . . . . ?
C6 C5 C13 O3 -106.4(4) . . . 4_565 ?
C7 C2 C3 C4 7.5(9) . . . . ?
C8 C4 C5 C6 -178.0(7) . . . . ?
C8 C4 C5 C13 7.9(9) . . . . ?
C8 C9 C10 N1 5(3) . . . . ?
C9 C8 C12 C11 5.5(17) . . . . ?
C10 N1 C11 C12 -3.0(19) . . . . ?
C11 N1 C10 C9 1(2) . . . . ?
C12 C8 C9 C10 -8(2) . . . . ?
C13 C5 C6 C7 177.7(5) . . . . ?
C14 C15 C16 C17 -178.8(13) . . . . ?
C14 C15 C20 C19 177.3(14) . . . . ?
C15 C16 C17 C18 1.6(14) . . . . ?
C15 C16 C17 C21 -167.8(12) . . . . ?
C16 C15 C20 C19 2(2) . . . . ?
C16 C17 C18 C19 2.1(16) . . . . ?
C16 C17 C18 C26 175.6(10) . . . . ?
C16 C17 C21 C22 -132.3(4) . . . . ?
C16 C17 C21 C25 46.5(5) . . . . ?
C16 C17 C18A C19A -3.9(13) . . . . ?
C16 C17 C18A C26A -176.9(11) . . . . ?
C16 C15A C20A C19A -5(2) . . . . ?
C17 C16 C15A C14A 179.2(11) . . . . ?
C17 C16 C15A C20A 2.2(18) . . . . ?
C17 C18 C19 C20 -3.6(18) . . . . ?
C17 C18 C26 O6 -150.4(13) . . . . ?
C17 C18 C26 O7 31(2) . . . . ?
C17 C21 C22 C23 -178.2(4) . . . . ?
C17 C21 C25 C24 179.1(4) . . . . ?
C17 C18A C19A C20A 0.7(17) . . . . ?
C17 C18A C26A Eu2 -81(3) . . . 1_556 ?
C17 C18A C26A O6A -152.2(11) . . . . ?
C17 C18A C26A O7A 24(2) . . . . ?
C18 C17 C21 C22 58.5(11) . . . . ?
C18 C17 C21 C25 -122.8(10) . . . . ?
C18 C19 C20 C15 1.5(19) . . . . ?
C19 C18 C26 O6 23(2) . . . . ?
C19 C18 C26 O7 -155.9(17) . . . . ?
C20 C15 C16 C17 -4(2) . . . . ?
C21 C17 C18 C19 171.0(9) . . . . ?
C21 C17 C18 C26 -15.5(18) . . . . ?
C21 C17 C18A C19A -175.2(9) . . . . ?
C21 C17 C18A C26A 11.8(18) . . . . ?
C21 C22 C23 N2 -1.2(6) . . . . ?
C22 C21 C25 C24 -2.0(6) . . . . ?
C23 N2 C24 C25 2.8(7) . . . . ?
C24 N2 C23 C22 -1.8(6) . . . . ?
C25 C21 C22 C23 3.0(6) . . . . ?
C26 C18 C19 C20 -177.5(12) . . . . ?
C27 C28 C29 C30 -176.3(7) . . . . ?
C27 C28 C29A C30A -174.5(7) . . . . ?
C27 C28 C33 C32 176.1(9) . . . . ?
C27 C28 C33A C32A 173.4(6) . . . . ?
C28 C27 O9A Eu2 -179.2(4) . . . . ?
C28 C29 C30 C31 -1.4(11) . . . . ?
C28 C29 C30 C34 -177.9(8) . . . . ?
C28 C29A C30A C31 -0.7(12) . . . . ?
C28 C29A C30A C34A 173.4(8) . . . . ?
C29 C28 C33 C32 1.6(16) . . . . ?
C29 C30 C31 C32 3.8(11) . . . . ?
C29 C30 C31 C39 177.4(6) . . . . ?
C29 C30 C34 C35 -48.7(15) . . . . ?
C29 C30 C34 C38 128.5(12) . . . . ?
C29A C28 C33A C32A -18.0(11) . . . . ?
C29A C30A C31 C32A -14.6(10) . . . . ?
C29A C30A C31 C39 -179.6(6) . . . . ?
C29A C30A C34A C35A 46.2(13) . . . . ?
C29A C30A C34A C38A -132.4(11) . . . . ?
C30 C31 C32 C33 -3.7(14) . . . . ?
C30 C31 C39 O10 -65.7(6) . . . . ?
C30 C31 C39 O11 116.1(5) . . . . ?
C30 C34 C35 C36 176.0(11) . . . . ?
C30 C34 C38 C37 -175.2(11) . . . . ?
C30A C31 C32A C33A 12.8(11) . . . . ?
C30A C31 C39 O10 -123.2(6) . . . . ?
C30A C31 C39 O11 58.7(7) . . . . ?
C30A C34A C35A C36A -172.8(10) . . . . ?
C30A C34A C38A C37A 175.9(10) . . . . ?
C31 C30 C34 C35 135.1(11) . . . . ?
C31 C30 C34 C38 -47.7(16) . . . . ?
C31 C30A C34A C35A -140.0(9) . . . . ?
C31 C30A C34A C38A 41.4(14) . . . . ?
C31 C32 C33 C28 0.9(19) . . . . ?
C31 C32A C33A C28 3.2(11) . . . . ?
C32 C31 C39 O10 107.6(8) . . . . ?
C32 C31 C39 O11 -70.5(8) . . . . ?
C32A C31 C39 O10 71.4(6) . . . . ?
C32A C31 C39 O11 -106.7(5) . . . . ?
C33 C28 C29 C30 -1.2(12) . . . . ?
C33A C28 C29A C30A 17.1(12) . . . . ?
C34 C30 C31 C32 -179.9(10) . . . . ?
C34 C30 C31 C39 -6.2(11) . . . . ?
C34 C35 C36 N3 -4(2) . . . . ?
C34A C30A C31 C32A 171.6(8) . . . . ?
C34A C30A C31 C39 6.6(11) . . . . ?
C34A C35A C36A N3A -9.5(18) . . . . ?
C35 C34 C38 C37 2(2) . . . . ?
C35A C34A C38A C37A -2.7(17) . . . . ?
C36 N3 C37 C38 -7(2) . . . . ?
C36A N3A C37A C38A -5.2(18) . . . . ?
C37 N3 C36 C35 8(2) . . . . ?
C37A N3A C36A C35A 9.3(19) . . . . ?
C38 C34 C35 C36 -1.4(19) . . . . ?
C38A C34A C35A C36A 5.8(16) . . . . ?
C39 C31 C32 C33 -177.0(8) . . . . ?
C39 C31 C32A C33A 179.2(6) . . . . ?
O4A C14A C15A C16 -170.0(16) . . . . ?
O4A C14A C15A C20A 7(2) . . . . ?
C14A C15A C20A C19A 177.5(13) . . . . ?
C15A C16 C17 C21 174.5(10) . . . . ?
C15A C16 C17 C18A 2.4(11) . . . . ?
C18A C17 C21 C22 39.0(10) . . . . ?
C18A C17 C21 C25 -142.2(9) . . . . ?
C18A C19A C20A C15A 3.9(18) . . . . ?
C19A C18A C26A Eu2 106(3) . . . 1_556 ?
C19A C18A C26A O6A 34.5(18) . . . . ?
C19A C18A C26A O7A -149.0(13) . . . . ?
C26A C18A C19A C20A 174.4(11) . . . . ?
O9A C27 C28 C29A 9.9(10) . . . . ?
O9A C27 C28 C33A 178.1(8) . . . . ?

_platon_squeeze_details          ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.500 167 17 ' '
2 0.000 0.500 0.500 167 17 ' '

_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
