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

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

data_20171207-czl-Dy4
_database_code_depnum_ccdc_archive 'CCDC 2002899'
loop_
_audit_author_name
_audit_author_address
'Frank cluster'
;Frank cluster
China
;
_audit_update_record             
;
2020-05-10 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;
_audit_creation_date             2018-09-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C82 H80 Dy4 N4 O24, 2(C H4 O)'
_chemical_formula_sum            'C84 H88 Dy4 N4 O26'
_chemical_formula_weight         2219.58
_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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   11.094(3)
_cell_length_b                   14.715(3)
_cell_length_c                   14.882(3)
_cell_angle_alpha                112.836(3)
_cell_angle_beta                 102.378(3)
_cell_angle_gamma                97.985(3)
_cell_volume                     2119.4(8)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9860
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.16
_exptl_absorpt_coefficient_mu    3.564
_exptl_absorpt_correction_T_max  0.6743
_exptl_absorpt_correction_T_min  0.3227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       colorless
_exptl_crystal_F_000             1092
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.12
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0353
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22506
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.55
_diffrn_ambient_temperature      296.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                6312
_reflns_number_total             7471
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_refine_diff_density_max         1.971
_refine_diff_density_min         -1.170
_refine_diff_density_rms         0.141
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     543
_refine_ls_number_reflns         7471
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0372
_refine_ls_restrained_S_all      1.108
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0239P)²+14.4009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0974
_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 O11-H11
 0.85 with sigma of 0.01
 O12-H12
 0.85 with sigma of 0.01
 O13-C42
 1.43 with sigma of 0.001
 C38-C39
 1.54 with sigma of 0.01
 C40-H11
 1.891868 with sigma of 0.02
 C38-H12
 1.887809 with sigma of 0.02
3.a Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C40(H40A,H40B), C38(H38A,H38B)
3.b Aromatic/amide H refined with riding coordinates:
 C37(H37), C26(H26), C11(H11A), C34(H34), C32(H32), C2(H2), C8(H8), C5(H5),
 C29(H29), C28(H28), C18(H18), C33(H33), C31(H31), C3(H3), C7(H7), C23(H23),
 C20(H20), C6(H6), C22(H22), C21(H21), C17(H17)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C41(H41A,H41B,H41C), C39(H39A,H39B,H39C), C42(H42A,H42B,
 H42C)
3.d Idealised tetrahedral OH refined as rotating group:
 O13(H13)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
Dy1 Dy 0.10898(3) 0.06980(2) 0.11499(2) 0.02649(9) Uani 1 d . . .
Dy2 Dy 0.07023(3) -0.20924(2) 0.00443(2) 0.03277(10) Uani 1 d . . .
C37 C 0.2257(6) -0.0544(5) 0.2547(5) 0.0367(14) Uani 1 d . . .
H37 H 0.2680 0.0116 0.3028 0.044 Uiso 1 calc . . R
C26 C 0.1087(7) 0.3219(5) 0.2444(5) 0.049(2) Uani 1 d . . .
H26 H 0.1788 0.3232 0.2926 0.058 Uiso 1 calc . . R
O6 O 0.1231(5) -0.2659(4) 0.1241(4) 0.0506(13) Uani 1 d . . .
O7 O 0.1701(4) -0.0643(3) 0.1660(3) 0.0356(10) Uani 1 d . . .
C1 C 0.2368(6) 0.1890(5) 0.3684(5) 0.0334(14) Uani 1 d . . .
O3 O -0.0624(4) -0.0980(3) 0.0360(3) 0.0304(9) Uani 1 d . . .
O5 O 0.0747(4) 0.2453(3) 0.1593(3) 0.0398(10) Uani 1 d . . .
O11 O 0.2996(5) -0.1706(4) 0.0350(4) 0.0536(13) Uani 1 d . . D
H11 H 0.334(3) -0.114(3) 0.086(5) 0.080 Uiso 1 d . . DR
N1 N -0.0203(5) 0.0687(4) 0.2271(4) 0.0301(11) Uani 1 d . . .
O8 O 0.3218(4) 0.1278(4) 0.1086(4) 0.0499(13) Uani 1 d . . .
C10 C 0.1306(6) 0.1571(5) 0.3988(5) 0.0351(14) Uani 1 d . . .
C11 C 0.0080(6) 0.1033(5) 0.3260(5) 0.0371(14) Uani 1 d . . .
H11A H -0.0586 0.0918 0.3521 0.044 Uiso 1 calc . . R
C14 C -0.1936(6) 0.0678(5) 0.0967(5) 0.0338(14) Uani 1 d . . .
H14A H -0.2798 0.0330 0.0526 0.041 Uiso 1 calc . . R
H14B H -0.1940 0.1365 0.1408 0.041 Uiso 1 calc . . R
C30 C 0.3041(7) -0.1797(6) 0.4286(6) 0.0453(17) Uani 1 d . . .
N2 N 0.4289(6) 0.1197(5) 0.1587(5) 0.0479(15) Uani 1 d . . .
C35 C 0.2892(6) -0.1027(6) 0.3966(5) 0.0386(15) Uani 1 d . . .
O10 O 0.4306(6) 0.0367(5) 0.1612(5) 0.0777(18) Uani 1 d . . .
C36 C 0.2310(6) -0.1298(5) 0.2886(5) 0.0368(14) Uani 1 d . . .
O12 O -0.1218(5) -0.3232(4) -0.0139(5) 0.0590(14) Uani 1 d . . D
H12 H -0.188(5) -0.322(3) -0.055(6) 0.089 Uiso 1 d . . DR
C9 C 0.1466(7) 0.1821(5) 0.5060(5) 0.0400(15) Uani 1 d . . .
C34 C 0.3306(7) -0.0025(6) 0.4717(5) 0.0488(18) Uani 1 d . . .
H34 H 0.3190 0.0497 0.4529 0.059 Uiso 1 calc . . R
C4 C 0.2653(7) 0.2414(5) 0.5789(5) 0.0425(16) Uani 1 d . . .
C32 C 0.4056(7) -0.0557(8) 0.6030(6) 0.056(2) Uani 1 d . . .
H32 H 0.4458 -0.0401 0.6707 0.068 Uiso 1 calc . . R
C2 C 0.3527(7) 0.2511(5) 0.4464(5) 0.0446(16) Uani 1 d . . .
H2 H 0.4205 0.2756 0.4278 0.053 Uiso 1 calc . . R
C8 C 0.0499(8) 0.1490(6) 0.5425(6) 0.0525(19) Uani 1 d . . .
H8 H -0.0300 0.1116 0.4972 0.063 Uiso 1 calc . . R
C12 C -0.1526(6) 0.0125(5) 0.1627(5) 0.0339(14) Uani 1 d . . .
C5 C 0.2833(9) 0.2629(6) 0.6830(6) 0.057(2) Uani 1 d . . .
H5 H 0.3618 0.3011 0.7303 0.068 Uiso 1 calc . . R
C19 C 0.0420(8) 0.5613(5) 0.4152(6) 0.0484(18) Uani 1 d . . .
C29 C 0.2570(9) -0.2824(7) 0.3565(7) 0.061(2) Uani 1 d . . .
H29 H 0.2686 -0.3329 0.3780 0.073 Uiso 1 calc . . R
C24 C 0.1062(7) 0.4853(5) 0.3811(5) 0.0427(16) Uani 1 d . . .
C13 C -0.2503(6) 0.0074(6) 0.2193(5) 0.0432(16) Uani 1 d . . .
H13A H -0.2263 -0.0263 0.2616 0.065 Uiso 1 calc . . GR
H13B H -0.3324 -0.0298 0.1709 0.065 Uiso 1 calc . . GR
H13C H -0.2539 0.0751 0.2610 0.065 Uiso 1 calc . . GR
C28 C 0.1959(9) -0.3105(6) 0.2573(7) 0.060(2) Uani 1 d . . .
H28 H 0.1633 -0.3792 0.2132 0.072 Uiso 1 calc . . R
C25 C 0.0546(7) 0.4058(5) 0.2763(5) 0.0418(16) Uani 1 d . . .
C18 C -0.0695(8) 0.5610(6) 0.3466(6) 0.056(2) Uani 1 d . . .
H18 H -0.1121 0.6116 0.3698 0.067 Uiso 1 calc . . R
O9 O 0.5123(7) 0.1964(6) 0.2146(6) 0.099(3) Uani 1 d . . .
C27 C 0.1805(7) -0.2354(6) 0.2189(6) 0.0465(17) Uani 1 d . . .
C33 C 0.3886(8) 0.0220(7) 0.5732(6) 0.055(2) Uani 1 d . . .
H33 H 0.4160 0.0897 0.6212 0.066 Uiso 1 calc . . R
C31 C 0.3632(7) -0.1538(7) 0.5326(6) 0.054(2) Uani 1 d . . .
H31 H 0.3731 -0.2053 0.5529 0.065 Uiso 1 calc . . R
C3 C 0.3674(7) 0.2754(6) 0.5459(5) 0.0477(17) Uani 1 d . . .
H3 H 0.4451 0.3149 0.5939 0.057 Uiso 1 calc . . R
C7 C 0.0725(9) 0.1715(7) 0.6445(6) 0.062(2) Uani 1 d . . .
H7 H 0.0080 0.1474 0.6664 0.074 Uiso 1 calc . . R
C15 C -0.1456(6) -0.0954(5) 0.0980(5) 0.0329(13) Uani 1 d . . .
H15A H -0.1160 -0.1265 0.1426 0.040 Uiso 1 calc . . R
H15B H -0.2304 -0.1355 0.0543 0.040 Uiso 1 calc . . R
C41 C 0.4602(11) -0.2448(11) 0.0946(13) 0.126(6) Uani 1 d . . .
H41A H 0.5074 -0.2944 0.0699 0.189 Uiso 1 calc . . GR
H41B H 0.4001 -0.2699 0.1225 0.189 Uiso 1 calc . . GR
H41C H 0.5177 -0.1826 0.1466 0.189 Uiso 1 calc . . GR
C23 C 0.2198(9) 0.4911(7) 0.4493(6) 0.065(2) Uani 1 d . . .
H23 H 0.2656 0.4425 0.4279 0.078 Uiso 1 calc . . R
C20 C 0.0882(10) 0.6377(6) 0.5168(7) 0.065(2) Uani 1 d . . .
H20 H 0.0433 0.6868 0.5392 0.078 Uiso 1 calc . . R
C6 C 0.1883(9) 0.2289(7) 0.7148(6) 0.062(2) Uani 1 d . . .
H6 H 0.2012 0.2442 0.7835 0.075 Uiso 1 calc . . R
C22 C 0.2646(10) 0.5681(7) 0.5480(7) 0.075(3) Uani 1 d . . .
H22 H 0.3404 0.5711 0.5917 0.090 Uiso 1 calc . . R
C21 C 0.1962(11) 0.6411(7) 0.5819(7) 0.074(3) Uani 1 d . . .
H21 H 0.2248 0.6916 0.6486 0.089 Uiso 1 calc . . R
C40 C 0.3924(9) -0.2261(9) 0.0108(8) 0.084(3) Uani 1 d . . D
H40A H 0.4535 -0.1885 -0.0081 0.101 Uiso 1 calc . . R
H40B H 0.3508 -0.2908 -0.0478 0.101 Uiso 1 calc . . R
O2 O -0.1116(4) 0.0720(3) 0.0355(3) 0.0306(9) Uani 1 d . . .
O1 O 0.2325(4) 0.1641(3) 0.2748(3) 0.0361(10) Uani 1 d . . .
C38 C -0.1265(12) -0.4191(10) -0.0151(15) 0.147(7) Uani 1 d . . D
H38A H -0.0481 -0.4148 0.0320 0.177 Uiso 1 calc . . R
H38B H -0.1285 -0.4663 -0.0827 0.177 Uiso 1 calc . . R
C39 C -0.2360(19) -0.4632(13) 0.0119(15) 0.187(10) Uani 1 d . . D
H39A H -0.3144 -0.4743 -0.0379 0.280 Uiso 1 calc . . GR
H39B H -0.2372 -0.4168 0.0780 0.280 Uiso 1 calc . . GR
H39C H -0.2266 -0.5267 0.0128 0.280 Uiso 1 calc . . GR
C16 C -0.0550(7) 0.4107(5) 0.2092(5) 0.0432(16) Uani 1 d . . .
C17 C -0.1148(8) 0.4908(6) 0.2499(6) 0.054(2) Uani 1 d . . .
H17 H -0.1877 0.4941 0.2079 0.065 Uiso 1 calc . . R
O4 O -0.1029(5) 0.3462(4) 0.1160(4) 0.0503(13) Uani 1 d . . .
O13 O 0.3536(8) 0.3304(6) 0.1279(8) 0.128(4) Uani 1 d . . D
H13 H 0.3747 0.2782 0.1245 0.192 Uiso 1 calc . . GR
C42 C 0.4423(16) 0.4163(8) 0.2129(12) 0.189(10) Uani 1 d . . D
H42A H 0.5183 0.4326 0.1954 0.283 Uiso 1 calc . . GR
H42B H 0.4633 0.4004 0.2703 0.283 Uiso 1 calc . . GR
H42C H 0.4050 0.4735 0.2302 0.283 Uiso 1 calc . . GR


_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 Dy1 3.3758(8) 2 ?
Dy1 Dy2 3.7108(6) 2 ?
Dy1 Dy2 3.7034(9) . ?
Dy1 O7 2.499(4) . ?
Dy1 O3 2.565(4) . ?
Dy1 O3 2.404(4) 2 ?
Dy1 O5 2.512(4) . ?
Dy1 N1 2.425(5) . ?
Dy1 O8 2.431(5) . ?
Dy1 O2 2.406(4) 2 ?
Dy1 O2 2.490(4) . ?
Dy1 O1 2.230(4) . ?
Dy2 Dy1 3.7108(6) 2 ?
Dy2 O6 2.248(5) . ?
Dy2 O7 2.404(4) . ?
Dy2 O3 2.331(4) . ?
Dy2 O5 2.426(4) 2 ?
Dy2 O11 2.430(5) . ?
Dy2 O12 2.414(6) . ?
Dy2 O2 2.331(4) 2 ?
Dy2 O4 2.254(5) 2 ?
C37 H37 0.9300 . ?
C37 O7 1.273(7) . ?
C37 C36 1.388(9) . ?
C26 H26 0.9300 . ?
C26 O5 1.259(8) . ?
C26 C25 1.409(9) . ?
O6 C27 1.281(8) . ?
C1 C10 1.432(9) . ?
C1 C2 1.430(9) . ?
C1 O1 1.284(7) . ?
O3 Dy1 2.404(4) 2 ?
O3 C15 1.432(7) . ?
O5 Dy2 2.426(4) 2 ?
O11 H11 0.847(10) . ?
O11 C40 1.422(10) . ?
N1 C11 1.303(8) . ?
N1 C12 1.484(8) . ?
O8 N2 1.308(7) . ?
C10 C11 1.433(9) . ?
C10 C9 1.456(9) . ?
C11 H11A 0.9300 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 C12 1.537(9) . ?
C14 O2 1.430(7) . ?
C30 C35 1.406(10) . ?
C30 C29 1.410(12) . ?
C30 C31 1.417(10) . ?
N2 O10 1.240(9) . ?
N2 O9 1.214(9) . ?
C35 C36 1.465(9) . ?
C35 C34 1.394(10) . ?
C36 C27 1.436(10) . ?
O12 H12 0.848(10) . ?
O12 C38 1.397(13) . ?
C9 C4 1.417(10) . ?
C9 C8 1.411(10) . ?
C34 H34 0.9300 . ?
C34 C33 1.387(10) . ?
C4 C5 1.417(10) . ?
C4 C3 1.430(11) . ?
C32 H32 0.9300 . ?
C32 C33 1.399(12) . ?
C32 C31 1.352(12) . ?
C2 H2 0.9300 . ?
C2 C3 1.348(10) . ?
C8 H8 0.9300 . ?
C8 C7 1.379(10) . ?
C12 C13 1.519(8) . ?
C12 C15 1.528(9) . ?
C5 H5 0.9300 . ?
C5 C6 1.356(12) . ?
C19 C24 1.397(10) . ?
C19 C18 1.424(11) . ?
C19 C20 1.414(11) . ?
C29 H29 0.9300 . ?
C29 C28 1.352(11) . ?
C24 C25 1.464(9) . ?
C24 C23 1.408(11) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C28 H28 0.9300 . ?
C28 C27 1.441(10) . ?
C25 C16 1.428(10) . ?
C18 H18 0.9300 . ?
C18 C17 1.335(11) . ?
C33 H33 0.9300 . ?
C31 H31 0.9300 . ?
C3 H3 0.9300 . ?
C7 H7 0.9300 . ?
C7 C6 1.376(12) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C41 C40 1.455(16) . ?
C23 H23 0.9300 . ?
C23 C22 1.388(11) . ?
C20 H20 0.9300 . ?
C20 C21 1.351(13) . ?
C6 H6 0.9300 . ?
C22 H22 0.9300 . ?
C22 C21 1.398(14) . ?
C21 H21 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
O2 Dy1 2.406(4) 2 ?
O2 Dy2 2.331(4) 2 ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C38 C39 1.500(9) . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C16 C17 1.426(10) . ?
C16 O4 1.276(8) . ?
C17 H17 0.9300 . ?
O4 Dy2 2.254(5) 2 ?
O13 H13 0.8200 . ?
O13 C42 1.4304(11) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Dy1 Dy1 Dy2 63.027(10) 2 . ?
Dy1 Dy1 Dy2 62.803(17) 2 2 ?
Dy2 Dy1 Dy2 125.830(14) . 2 ?
O7 Dy1 Dy1 102.17(10) . 2 ?
O7 Dy1 Dy2 163.03(10) . 2 ?
O7 Dy1 Dy2 39.99(10) . . ?
O7 Dy1 O3 64.98(14) . . ?
O7 Dy1 O5 151.03(14) . . ?
O3 Dy1 Dy1 49.25(10) 2 2 ?
O3 Dy1 Dy1 45.22(9) . 2 ?
O3 Dy1 Dy2 37.70(9) 2 2 ?
O3 Dy1 Dy2 101.41(10) 2 . ?
O3 Dy1 Dy2 38.53(9) . . ?
O3 Dy1 Dy2 98.04(9) . 2 ?
O3 Dy1 O7 138.38(14) 2 . ?
O3 Dy1 O3 94.47(13) 2 . ?
O3 Dy1 O5 70.35(14) 2 . ?
O3 Dy1 N1 129.69(15) 2 . ?
O3 Dy1 O8 78.55(15) 2 . ?
O3 Dy1 O2 66.47(14) 2 2 ?
O3 Dy1 O2 60.04(13) 2 . ?
O5 Dy1 Dy1 102.71(10) . 2 ?
O5 Dy1 Dy2 164.48(10) . . ?
O5 Dy1 Dy2 40.40(10) . 2 ?
O5 Dy1 O3 127.20(14) . . ?
N1 Dy1 Dy1 100.58(12) . 2 ?
N1 Dy1 Dy2 95.85(11) . 2 ?
N1 Dy1 Dy2 93.74(12) . . ?
N1 Dy1 O7 78.52(15) . . ?
N1 Dy1 O3 69.10(15) . . ?
N1 Dy1 O5 82.54(16) . . ?
N1 Dy1 O8 144.67(16) . . ?
N1 Dy1 O2 70.45(14) . . ?
O8 Dy1 Dy1 114.74(12) . 2 ?
O8 Dy1 Dy2 100.78(12) . 2 ?
O8 Dy1 Dy2 101.19(14) . . ?
O8 Dy1 O7 92.66(16) . . ?
O8 Dy1 O3 137.46(16) . . ?
O8 Dy1 O5 90.23(17) . . ?
O8 Dy1 O2 136.85(15) . . ?
O2 Dy1 Dy1 45.38(9) . 2 ?
O2 Dy1 Dy1 47.44(10) 2 2 ?
O2 Dy1 Dy2 37.87(9) 2 . ?
O2 Dy1 Dy2 98.50(10) . . ?
O2 Dy1 Dy2 99.94(10) 2 2 ?
O2 Dy1 Dy2 38.14(9) . 2 ?
O2 Dy1 O7 125.81(14) . . ?
O2 Dy1 O7 71.97(14) 2 . ?
O2 Dy1 O3 58.94(13) 2 . ?
O2 Dy1 O3 62.84(13) . . ?
O2 Dy1 O5 136.80(14) 2 . ?
O2 Dy1 O5 66.03(14) . . ?
O2 Dy1 N1 127.15(15) 2 . ?
O2 Dy1 O8 80.34(16) 2 . ?
O2 Dy1 O2 92.82(13) 2 . ?
O1 Dy1 Dy1 172.87(11) . 2 ?
O1 Dy1 Dy2 118.64(11) . . ?
O1 Dy1 Dy2 115.11(11) . 2 ?
O1 Dy1 O7 78.77(15) . . ?
O1 Dy1 O3 131.15(14) . . ?
O1 Dy1 O3 133.73(15) . 2 ?
O1 Dy1 O5 74.73(15) . . ?
O1 Dy1 N1 72.59(16) . . ?
O1 Dy1 O8 72.14(16) . . ?
O1 Dy1 O2 128.47(14) . . ?
O1 Dy1 O2 138.47(15) . 2 ?
Dy1 Dy2 Dy1 54.170(14) . 2 ?
O6 Dy2 Dy1 153.28(14) . 2 ?
O6 Dy2 Dy1 112.62(13) . . ?
O6 Dy2 O7 71.80(16) . . ?
O6 Dy2 O3 114.46(17) . . ?
O6 Dy2 O5 145.34(17) . 2 ?
O6 Dy2 O11 81.6(2) . . ?
O6 Dy2 O12 74.26(19) . . ?
O6 Dy2 O2 144.65(16) . 2 ?
O6 Dy2 O4 92.19(19) . 2 ?
O7 Dy2 Dy1 41.91(10) . . ?
O7 Dy2 Dy1 95.30(10) . 2 ?
O7 Dy2 O5 137.45(14) . 2 ?
O7 Dy2 O11 70.41(16) . . ?
O7 Dy2 O12 118.31(18) . . ?
O3 Dy2 Dy1 39.09(10) . 2 ?
O3 Dy2 Dy1 43.28(10) . . ?
O3 Dy2 O7 70.13(14) . . ?
O3 Dy2 O5 73.08(14) . 2 ?
O3 Dy2 O11 129.03(16) . . ?
O3 Dy2 O12 79.66(17) . . ?
O3 Dy2 O2 63.38(14) . 2 ?
O5 Dy2 Dy1 42.16(10) 2 2 ?
O5 Dy2 Dy1 95.87(10) 2 . ?
O5 Dy2 O11 121.36(17) 2 . ?
O11 Dy2 Dy1 85.75(13) . . ?
O11 Dy2 Dy1 116.85(14) . 2 ?
O12 Dy2 Dy1 121.38(14) . . ?
O12 Dy2 Dy1 92.85(13) . 2 ?
O12 Dy2 O5 74.16(18) . 2 ?
O12 Dy2 O11 148.92(19) . . ?
O2 Dy2 Dy1 39.30(10) 2 . ?
O2 Dy2 Dy1 41.26(10) 2 2 ?
O2 Dy2 O7 74.98(14) 2 . ?
O2 Dy2 O5 69.87(15) 2 2 ?
O2 Dy2 O11 76.20(17) 2 . ?
O2 Dy2 O12 134.10(16) 2 . ?
O4 Dy2 Dy1 110.42(12) 2 2 ?
O4 Dy2 Dy1 146.66(14) 2 . ?
O4 Dy2 O7 144.28(16) 2 . ?
O4 Dy2 O3 144.24(16) 2 . ?
O4 Dy2 O5 71.57(16) 2 2 ?
O4 Dy2 O11 75.87(18) 2 . ?
O4 Dy2 O12 85.7(2) 2 . ?
O4 Dy2 O2 108.30(17) 2 2 ?
O7 C37 H37 116.0 . . ?
O7 C37 C36 128.1(6) . . ?
C36 C37 H37 116.0 . . ?
O5 C26 H26 115.7 . . ?
O5 C26 C25 128.5(6) . . ?
C25 C26 H26 115.7 . . ?
C27 O6 Dy2 142.2(5) . . ?
Dy2 O7 Dy1 98.09(15) . . ?
C37 O7 Dy1 128.1(4) . . ?
C37 O7 Dy2 133.4(4) . . ?
C2 C1 C10 118.1(6) . . ?
O1 C1 C10 122.9(6) . . ?
O1 C1 C2 118.9(6) . . ?
Dy1 O3 Dy1 85.53(13) 2 . ?
Dy2 O3 Dy1 103.21(15) . 2 ?
Dy2 O3 Dy1 98.19(14) . . ?
C15 O3 Dy1 111.0(3) . . ?
C15 O3 Dy1 125.2(3) . 2 ?
C15 O3 Dy2 123.9(3) . . ?
Dy2 O5 Dy1 97.44(16) 2 . ?
C26 O5 Dy1 129.6(4) . . ?
C26 O5 Dy2 132.2(4) . 2 ?
Dy2 O11 H11 110(3) . . ?
C40 O11 Dy2 136.8(6) . . ?
C40 O11 H11 111(2) . . ?
C11 N1 Dy1 132.1(4) . . ?
C11 N1 C12 119.9(5) . . ?
C12 N1 Dy1 107.9(3) . . ?
N2 O8 Dy1 127.3(4) . . ?
C1 C10 C11 121.3(6) . . ?
C1 C10 C9 119.4(6) . . ?
C11 C10 C9 119.3(6) . . ?
N1 C11 C10 127.1(6) . . ?
N1 C11 H11A 116.5 . . ?
C10 C11 H11A 116.5 . . ?
H14A C14 H14B 107.8 . . ?
C12 C14 H14A 109.1 . . ?
C12 C14 H14B 109.1 . . ?
O2 C14 H14A 109.1 . . ?
O2 C14 H14B 109.1 . . ?
O2 C14 C12 112.6(5) . . ?
C35 C30 C29 119.2(6) . . ?
C35 C30 C31 119.9(7) . . ?
C29 C30 C31 120.9(7) . . ?
O10 N2 O8 117.2(6) . . ?
O9 N2 O8 118.9(7) . . ?
O9 N2 O10 122.5(7) . . ?
C30 C35 C36 119.8(7) . . ?
C34 C35 C30 117.1(6) . . ?
C34 C35 C36 123.1(6) . . ?
C37 C36 C35 120.3(6) . . ?
C37 C36 C27 121.0(6) . . ?
C27 C36 C35 118.7(6) . . ?
Dy2 O12 H12 114(4) . . ?
C38 O12 Dy2 123.9(6) . . ?
C38 O12 H12 112(2) . . ?
C4 C9 C10 119.3(6) . . ?
C8 C9 C10 123.6(7) . . ?
C8 C9 C4 117.2(6) . . ?
C35 C34 H34 118.8 . . ?
C33 C34 C35 122.4(7) . . ?
C33 C34 H34 118.8 . . ?
C9 C4 C5 119.7(7) . . ?
C9 C4 C3 119.6(6) . . ?
C5 C4 C3 120.7(7) . . ?
C33 C32 H32 120.3 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.5(7) . . ?
C1 C2 H2 118.7 . . ?
C3 C2 C1 122.5(7) . . ?
C3 C2 H2 118.7 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 C9 120.8(8) . . ?
C7 C8 H8 119.6 . . ?
N1 C12 C14 106.1(5) . . ?
N1 C12 C13 116.0(5) . . ?
N1 C12 C15 105.9(5) . . ?
C13 C12 C14 107.9(5) . . ?
C13 C12 C15 109.2(5) . . ?
C15 C12 C14 111.8(5) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 C4 121.3(8) . . ?
C6 C5 H5 119.3 . . ?
C24 C19 C18 119.2(7) . . ?
C24 C19 C20 120.0(8) . . ?
C20 C19 C18 120.7(7) . . ?
C30 C29 H29 118.6 . . ?
C28 C29 C30 122.8(7) . . ?
C28 C29 H29 118.6 . . ?
C19 C24 C25 118.9(7) . . ?
C19 C24 C23 117.7(7) . . ?
C23 C24 C25 123.4(7) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C29 C28 H28 119.6 . . ?
C29 C28 C27 120.8(8) . . ?
C27 C28 H28 119.6 . . ?
C26 C25 C24 119.6(6) . . ?
C26 C25 C16 120.4(6) . . ?
C16 C25 C24 119.8(6) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 C19 122.3(7) . . ?
C17 C18 H18 118.9 . . ?
O6 C27 C36 123.0(6) . . ?
O6 C27 C28 118.5(7) . . ?
C36 C27 C28 118.5(7) . . ?
C34 C33 C32 119.6(8) . . ?
C34 C33 H33 120.2 . . ?
C32 C33 H33 120.2 . . ?
C30 C31 H31 119.3 . . ?
C32 C31 C30 121.5(7) . . ?
C32 C31 H31 119.3 . . ?
C4 C3 H3 119.5 . . ?
C2 C3 C4 121.0(7) . . ?
C2 C3 H3 119.5 . . ?
C8 C7 H7 119.2 . . ?
C6 C7 C8 121.7(8) . . ?
C6 C7 H7 119.2 . . ?
O3 C15 C12 112.8(5) . . ?
O3 C15 H15A 109.0 . . ?
O3 C15 H15B 109.0 . . ?
C12 C15 H15A 109.0 . . ?
C12 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
C24 C23 H23 119.4 . . ?
C22 C23 C24 121.2(8) . . ?
C22 C23 H23 119.4 . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(8) . . ?
C21 C20 H20 119.3 . . ?
C5 C6 C7 119.3(7) . . ?
C5 C6 H6 120.3 . . ?
C7 C6 H6 120.3 . . ?
C23 C22 H22 119.9 . . ?
C23 C22 C21 120.2(9) . . ?
C21 C22 H22 119.9 . . ?
C20 C21 C22 119.4(8) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
O11 C40 C41 113.2(10) . . ?
O11 C40 H40A 108.9 . . ?
O11 C40 H40B 108.9 . . ?
C41 C40 H40A 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.8 . . ?
Dy1 O2 Dy1 87.18(13) 2 . ?
Dy2 O2 Dy1 100.60(15) 2 . ?
Dy2 O2 Dy1 102.84(15) 2 2 ?
C14 O2 Dy1 112.1(3) . . ?
C14 O2 Dy1 124.7(4) . 2 ?
C14 O2 Dy2 121.8(3) . 2 ?
C1 O1 Dy1 143.0(4) . . ?
O12 C38 H38A 108.1 . . ?
O12 C38 H38B 108.1 . . ?
O12 C38 C39 116.8(12) . . ?
H38A C38 H38B 107.3 . . ?
C39 C38 H38A 108.1 . . ?
C39 C38 H38B 108.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C17 C16 C25 117.7(6) . . ?
O4 C16 C25 123.4(6) . . ?
O4 C16 C17 118.8(7) . . ?
C18 C17 C16 122.0(7) . . ?
C18 C17 H17 119.0 . . ?
C16 C17 H17 119.0 . . ?
C16 O4 Dy2 141.9(5) . 2 ?
C42 O13 H13 109.5 . . ?
O13 C42 H42A 109.5 . . ?
O13 C42 H42B 109.5 . . ?
O13 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 Dy1 Dy2 O6 -153.21(16) 2 . . . ?
Dy1 Dy1 Dy2 O7 -167.12(15) 2 . . . ?
Dy1 Dy1 Dy2 O3 -50.98(14) 2 . . . ?
Dy1 Dy1 Dy2 O5 6.63(11) 2 . . 2 ?
Dy1 Dy1 Dy2 O11 127.76(14) 2 . . . ?
Dy1 Dy1 Dy2 O12 -68.38(16) 2 . . . ?
Dy1 Dy1 Dy2 O2 54.42(16) 2 . . 2 ?
Dy1 Dy1 Dy2 O4 71.7(2) 2 . . 2 ?
Dy1 Dy1 O7 Dy2 11.72(14) 2 . . . ?
Dy1 Dy1 O7 C37 -161.9(5) 2 . . . ?
Dy1 Dy1 O3 Dy2 102.73(15) 2 . . . ?
Dy1 Dy1 O3 C15 -126.1(4) 2 . . . ?
Dy1 Dy1 O5 Dy2 -8.97(15) 2 . . 2 ?
Dy1 Dy1 O5 C26 162.2(6) 2 . . . ?
Dy1 Dy1 N1 C11 174.7(5) 2 . . . ?
Dy1 Dy1 N1 C12 -2.2(4) 2 . . . ?
Dy1 Dy1 O8 N2 -130.4(5) 2 . . . ?
Dy1 Dy1 O2 Dy2 -102.54(16) 2 . . 2 ?
Dy1 Dy1 O2 C14 126.5(4) 2 . . . ?
Dy1 Dy1 O1 C1 26.8(14) 2 . . . ?
Dy1 Dy2 O6 C27 -68.7(9) 2 . . . ?
Dy1 Dy2 O6 C27 -14.4(9) . . . . ?
Dy1 Dy2 O7 Dy1 -10.46(12) 2 . . . ?
Dy1 Dy2 O7 C37 162.6(6) 2 . . . ?
Dy1 Dy2 O7 C37 173.1(6) . . . . ?
Dy1 Dy2 O3 Dy1 87.30(15) . . . 2 ?
Dy1 Dy2 O3 Dy1 -87.30(15) 2 . . . ?
Dy1 Dy2 O3 C15 -122.2(5) . . . . ?
Dy1 Dy2 O3 C15 150.5(5) 2 . . . ?
Dy1 Dy2 O11 C40 -126.2(8) 2 . . . ?
Dy1 Dy2 O11 C40 -172.1(9) . . . . ?
Dy1 Dy2 O12 C38 -153.3(10) . . . . ?
Dy1 Dy2 O12 C38 157.7(11) 2 . . . ?
Dy1 O3 C15 C12 -73.8(6) 2 . . . ?
Dy1 O3 C15 C12 25.9(6) . . . . ?
Dy1 N1 C11 C10 2.1(10) . . . . ?
Dy1 N1 C12 C14 -57.6(5) . . . . ?
Dy1 N1 C12 C13 -177.3(5) . . . . ?
Dy1 N1 C12 C15 61.4(5) . . . . ?
Dy1 O8 N2 O10 44.8(9) . . . . ?
Dy1 O8 N2 O9 -121.9(7) . . . . ?
Dy2 Dy1 Dy2 Dy1 0.0 2 . . 2 ?
Dy2 Dy1 Dy2 O6 -153.21(16) 2 . . . ?
Dy2 Dy1 Dy2 O7 -167.12(15) 2 . . . ?
Dy2 Dy1 Dy2 O3 -50.98(14) 2 . . . ?
Dy2 Dy1 Dy2 O5 6.63(11) 2 . . 2 ?
Dy2 Dy1 Dy2 O11 127.76(14) 2 . . . ?
Dy2 Dy1 Dy2 O12 -68.38(16) 2 . . . ?
Dy2 Dy1 Dy2 O2 54.42(16) 2 . . 2 ?
Dy2 Dy1 Dy2 O4 71.7(2) 2 . . 2 ?
Dy2 Dy1 O7 Dy2 38.2(4) 2 . . . ?
Dy2 Dy1 O7 C37 -135.4(5) 2 . . . ?
Dy2 Dy1 O7 C37 -173.6(6) . . . . ?
Dy2 Dy1 O3 Dy1 37.77(10) 2 . . 2 ?
Dy2 Dy1 O3 Dy1 -102.73(15) . . . 2 ?
Dy2 Dy1 O3 Dy2 140.50(10) 2 . . . ?
Dy2 Dy1 O3 C15 131.2(4) . . . . ?
Dy2 Dy1 O3 C15 -88.3(3) 2 . . . ?
Dy2 Dy1 O5 Dy2 -31.2(5) . . . 2 ?
Dy2 Dy1 O5 C26 171.2(7) 2 . . . ?
Dy2 Dy1 O5 C26 140.0(6) . . . . ?
Dy2 Dy1 N1 C11 111.5(5) . . . . ?
Dy2 Dy1 N1 C11 -121.9(5) 2 . . . ?
Dy2 Dy1 N1 C12 61.2(4) 2 . . . ?
Dy2 Dy1 N1 C12 -65.4(4) . . . . ?
Dy2 Dy1 O8 N2 164.7(5) 2 . . . ?
Dy2 Dy1 O8 N2 -65.1(6) . . . . ?
Dy2 Dy1 O2 Dy1 -37.64(10) . . . 2 ?
Dy2 Dy1 O2 Dy1 102.54(16) 2 . . 2 ?
Dy2 Dy1 O2 Dy2 -140.18(11) . . . 2 ?
Dy2 Dy1 O2 C14 88.9(4) . . . . ?
Dy2 Dy1 O2 C14 -130.9(4) 2 . . . ?
Dy2 Dy1 O1 C1 98.1(6) 2 . . . ?
Dy2 Dy1 O1 C1 -74.9(7) . . . . ?
Dy2 O6 C27 C36 4.5(13) . . . . ?
Dy2 O6 C27 C28 -175.0(6) . . . . ?
Dy2 O3 C15 C12 142.1(4) . . . . ?
Dy2 O11 C40 C41 -99.4(10) . . . . ?
Dy2 O12 C38 C39 157.9(12) . . . . ?
C37 C36 C27 O6 -3.4(11) . . . . ?
C37 C36 C27 C28 176.1(7) . . . . ?
C26 C25 C16 C17 172.2(8) . . . . ?
C26 C25 C16 O4 -6.4(12) . . . . ?
O6 Dy2 O7 Dy1 -166.5(2) . . . . ?
O6 Dy2 O7 C37 6.6(6) . . . . ?
O6 Dy2 O3 Dy1 -175.04(16) . . . 2 ?
O6 Dy2 O3 Dy1 97.67(18) . . . . ?
O6 Dy2 O3 C15 -24.5(5) . . . . ?
O6 Dy2 O11 C40 74.2(9) . . . . ?
O6 Dy2 O12 C38 -46.1(11) . . . . ?
O7 Dy1 Dy2 Dy1 167.12(15) . . . 2 ?
O7 Dy1 Dy2 O6 13.9(2) . . . . ?
O7 Dy1 Dy2 O3 116.1(2) . . . . ?
O7 Dy1 Dy2 O5 173.75(19) . . . 2 ?
O7 Dy1 Dy2 O11 -65.1(2) . . . . ?
O7 Dy1 Dy2 O12 98.7(2) . . . . ?
O7 Dy1 Dy2 O2 -138.5(2) . . . 2 ?
O7 Dy1 Dy2 O4 -121.2(3) . . . 2 ?
O7 Dy1 O3 Dy1 -142.27(16) . . . 2 ?
O7 Dy1 O3 Dy2 -39.55(13) . . . . ?
O7 Dy1 O3 C15 91.7(4) . . . . ?
O7 Dy1 O5 Dy2 -157.6(2) . . . 2 ?
O7 Dy1 O5 C26 13.6(8) . . . . ?
O7 Dy1 N1 C11 74.3(6) . . . . ?
O7 Dy1 N1 C12 -102.6(4) . . . . ?
O7 Dy1 O8 N2 -25.7(6) . . . . ?
O7 Dy1 O2 Dy1 -69.72(17) . . . 2 ?
O7 Dy1 O2 Dy2 -172.26(13) . . . 2 ?
O7 Dy1 O2 C14 56.8(4) . . . . ?
O7 Dy1 O1 C1 -71.6(6) . . . . ?
O7 Dy2 O6 C27 -4.6(8) . . . . ?
O7 Dy2 O3 Dy1 126.91(18) . . . 2 ?
O7 Dy2 O3 Dy1 39.62(13) . . . . ?
O7 Dy2 O3 C15 -82.6(4) . . . . ?
O7 Dy2 O11 C40 147.8(9) . . . . ?
O7 Dy2 O12 C38 -104.7(11) . . . . ?
O7 C37 C36 C35 -173.9(6) . . . . ?
O7 C37 C36 C27 6.3(11) . . . . ?
C1 C10 C11 N1 7.1(10) . . . . ?
C1 C10 C9 C4 2.8(9) . . . . ?
C1 C10 C9 C8 -176.2(6) . . . . ?
C1 C2 C3 C4 -1.3(11) . . . . ?
O3 Dy1 Dy2 Dy1 50.98(14) . . . 2 ?
O3 Dy1 Dy2 Dy1 -31.80(10) 2 . . 2 ?
O3 Dy1 Dy2 O6 -102.2(2) . . . . ?
O3 Dy1 Dy2 O6 175.00(18) 2 . . . ?
O3 Dy1 Dy2 O7 161.08(18) 2 . . . ?
O3 Dy1 Dy2 O7 -116.1(2) . . . . ?
O3 Dy1 Dy2 O3 -82.78(18) 2 . . . ?
O3 Dy1 Dy2 O5 57.60(18) . . . 2 ?
O3 Dy1 Dy2 O5 -25.17(15) 2 . . 2 ?
O3 Dy1 Dy2 O11 178.73(19) . . . . ?
O3 Dy1 Dy2 O11 95.96(17) 2 . . . ?
O3 Dy1 Dy2 O12 -17.4(2) . . . . ?
O3 Dy1 Dy2 O12 -100.17(19) 2 . . . ?
O3 Dy1 Dy2 O2 105.4(2) . . . 2 ?
O3 Dy1 Dy2 O2 22.63(18) 2 . . 2 ?
O3 Dy1 Dy2 O4 122.7(3) . . . 2 ?
O3 Dy1 Dy2 O4 39.9(2) 2 . . 2 ?
O3 Dy1 O7 Dy2 38.10(13) . . . . ?
O3 Dy1 O7 Dy2 -28.6(3) 2 . . . ?
O3 Dy1 O7 C37 157.8(5) 2 . . . ?
O3 Dy1 O7 C37 -135.5(5) . . . . ?
O3 Dy1 O3 Dy1 0.0 2 . . 2 ?
O3 Dy1 O3 Dy2 102.73(15) 2 . . . ?
O3 Dy1 O3 C15 -126.1(4) 2 . . . ?
O3 Dy1 O5 Dy2 -51.6(2) . . . 2 ?
O3 Dy1 O5 Dy2 28.75(14) 2 . . 2 ?
O3 Dy1 O5 C26 -160.0(7) 2 . . . ?
O3 Dy1 O5 C26 119.6(6) . . . . ?
O3 Dy1 N1 C11 141.7(6) . . . . ?
O3 Dy1 N1 C11 -140.4(5) 2 . . . ?
O3 Dy1 N1 C12 -35.2(4) . . . . ?
O3 Dy1 N1 C12 42.8(4) 2 . . . ?
O3 Dy1 O8 N2 -164.7(6) 2 . . . ?
O3 Dy1 O8 N2 -80.6(6) . . . . ?
O3 Dy1 O2 Dy1 -52.70(12) . . . 2 ?
O3 Dy1 O2 Dy1 60.68(14) 2 . . 2 ?
O3 Dy1 O2 Dy2 -155.24(18) . . . 2 ?
O3 Dy1 O2 Dy2 -41.86(14) 2 . . 2 ?
O3 Dy1 O2 C14 73.8(4) . . . . ?
O3 Dy1 O2 C14 -172.8(4) 2 . . . ?
O3 Dy1 O1 C1 -29.8(7) . . . . ?
O3 Dy1 O1 C1 138.6(6) 2 . . . ?
O3 Dy2 O6 C27 -61.8(8) . . . . ?
O3 Dy2 O7 Dy1 -40.88(14) . . . . ?
O3 Dy2 O7 C37 132.2(6) . . . . ?
O3 Dy2 O11 C40 -171.0(8) . . . . ?
O3 Dy2 O12 C38 -165.3(11) . . . . ?
O5 Dy1 Dy2 Dy1 24.5(4) . . . 2 ?
O5 Dy1 Dy2 O6 -128.7(4) . . . . ?
O5 Dy1 Dy2 O7 -142.7(4) . . . . ?
O5 Dy1 Dy2 O3 -26.5(4) . . . . ?
O5 Dy1 Dy2 O5 31.1(5) . . . 2 ?
O5 Dy1 Dy2 O11 152.2(4) . . . . ?
O5 Dy1 Dy2 O12 -43.9(4) . . . . ?
O5 Dy1 Dy2 O2 78.9(4) . . . 2 ?
O5 Dy1 Dy2 O4 96.1(5) . . . 2 ?
O5 Dy1 O7 Dy2 160.4(2) . . . . ?
O5 Dy1 O7 C37 -13.2(7) . . . . ?
O5 Dy1 O3 Dy1 68.65(18) . . . 2 ?
O5 Dy1 O3 Dy2 171.38(14) . . . . ?
O5 Dy1 O3 C15 -57.4(4) . . . . ?
O5 Dy1 N1 C11 -83.7(6) . . . . ?
O5 Dy1 N1 C12 99.4(4) . . . . ?
O5 Dy1 O8 N2 125.5(6) . . . . ?
O5 Dy1 O2 Dy1 140.97(17) . . . 2 ?
O5 Dy1 O2 Dy2 38.44(15) . . . 2 ?
O5 Dy1 O2 C14 -92.5(4) . . . . ?
O5 Dy1 O1 C1 96.6(7) . . . . ?
O5 Dy2 O6 C27 -157.3(7) 2 . . . ?
O5 Dy2 O7 Dy1 -9.2(3) 2 . . . ?
O5 Dy2 O7 C37 163.9(5) 2 . . . ?
O5 Dy2 O3 Dy1 -118.61(16) 2 . . . ?
O5 Dy2 O3 Dy1 -31.31(16) 2 . . 2 ?
O5 Dy2 O3 C15 119.2(4) 2 . . . ?
O5 Dy2 O11 C40 -77.8(9) 2 . . . ?
O5 Dy2 O12 C38 119.5(11) 2 . . . ?
O5 C26 C25 C24 177.3(8) . . . . ?
O5 C26 C25 C16 1.3(14) . . . . ?
O11 Dy2 O6 C27 67.4(8) . . . . ?
O11 Dy2 O7 Dy1 106.19(19) . . . . ?
O11 Dy2 O7 C37 -80.7(6) . . . . ?
O11 Dy2 O3 Dy1 -1.6(2) . . . . ?
O11 Dy2 O3 Dy1 85.7(2) . . . 2 ?
O11 Dy2 O3 C15 -123.8(4) . . . . ?
O11 Dy2 O12 C38 -5.8(12) . . . . ?
N1 Dy1 Dy2 Dy1 99.97(11) . . . 2 ?
N1 Dy1 Dy2 O6 -53.23(19) . . . . ?
N1 Dy1 Dy2 O7 -67.15(19) . . . . ?
N1 Dy1 Dy2 O3 48.99(18) . . . . ?
N1 Dy1 Dy2 O5 106.60(16) . . . 2 ?
N1 Dy1 Dy2 O11 -132.27(18) . . . . ?
N1 Dy1 Dy2 O12 31.6(2) . . . . ?
N1 Dy1 Dy2 O2 154.40(19) . . . 2 ?
N1 Dy1 Dy2 O4 171.6(2) . . . 2 ?
N1 Dy1 O7 Dy2 110.23(17) . . . . ?
N1 Dy1 O7 C37 -63.4(5) . . . . ?
N1 Dy1 O3 Dy1 130.99(17) . . . 2 ?
N1 Dy1 O3 Dy2 -126.29(18) . . . . ?
N1 Dy1 O3 C15 4.9(3) . . . . ?
N1 Dy1 O5 Dy2 -108.20(18) . . . 2 ?
N1 Dy1 O5 C26 63.0(6) . . . . ?
N1 Dy1 O8 N2 48.1(7) . . . . ?
N1 Dy1 O2 Dy1 -128.62(17) . . . 2 ?
N1 Dy1 O2 Dy2 128.84(19) . . . 2 ?
N1 Dy1 O2 C14 -2.1(4) . . . . ?
N1 Dy1 O1 C1 9.8(6) . . . . ?
N1 C12 C15 O3 -58.8(6) . . . . ?
O8 Dy1 Dy2 Dy1 -112.21(11) . . . 2 ?
O8 Dy1 Dy2 O6 94.59(19) . . . . ?
O8 Dy1 Dy2 O7 80.67(19) . . . . ?
O8 Dy1 Dy2 O3 -163.19(18) . . . . ?
O8 Dy1 Dy2 O5 -105.58(16) . . . 2 ?
O8 Dy1 Dy2 O11 15.55(18) . . . . ?
O8 Dy1 Dy2 O12 179.42(19) . . . . ?
O8 Dy1 Dy2 O2 -57.78(19) . . . 2 ?
O8 Dy1 Dy2 O4 -40.5(2) . . . 2 ?
O8 Dy1 O7 Dy2 -104.29(17) . . . . ?
O8 Dy1 O7 C37 82.1(5) . . . . ?
O8 Dy1 O3 Dy1 -77.9(2) . . . 2 ?
O8 Dy1 O3 Dy2 24.8(3) . . . . ?
O8 Dy1 O3 C15 156.0(3) . . . . ?
O8 Dy1 O5 Dy2 106.49(17) . . . 2 ?
O8 Dy1 O5 C26 -82.3(6) . . . . ?
O8 Dy1 N1 C11 -3.9(7) . . . . ?
O8 Dy1 N1 C12 179.2(4) . . . . ?
O8 Dy1 O2 Dy1 78.9(2) . . . 2 ?
O8 Dy1 O2 Dy2 -23.7(3) . . . 2 ?
O8 Dy1 O2 C14 -154.6(4) . . . . ?
O8 Dy1 O1 C1 -168.1(7) . . . . ?
C10 C1 C2 C3 3.9(10) . . . . ?
C10 C1 O1 Dy1 -5.3(10) . . . . ?
C10 C9 C4 C5 -177.6(6) . . . . ?
C10 C9 C4 C3 -0.2(10) . . . . ?
C10 C9 C8 C7 177.2(7) . . . . ?
C11 N1 C12 C14 125.1(6) . . . . ?
C11 N1 C12 C13 5.3(9) . . . . ?
C11 N1 C12 C15 -115.9(6) . . . . ?
C11 C10 C9 C4 -175.6(6) . . . . ?
C11 C10 C9 C8 5.4(10) . . . . ?
C14 C12 C15 O3 56.4(7) . . . . ?
C30 C35 C36 C37 -174.4(6) . . . . ?
C30 C35 C36 C27 5.3(9) . . . . ?
C30 C35 C34 C33 2.3(11) . . . . ?
C30 C29 C28 C27 2.8(14) . . . . ?
C35 C30 C29 C28 -1.1(13) . . . . ?
C35 C30 C31 C32 0.4(11) . . . . ?
C35 C36 C27 O6 176.9(6) . . . . ?
C35 C36 C27 C28 -3.6(10) . . . . ?
C35 C34 C33 C32 -0.7(12) . . . . ?
C36 C37 O7 Dy1 161.8(5) . . . . ?
C36 C37 O7 Dy2 -9.4(11) . . . . ?
C36 C35 C34 C33 -178.2(7) . . . . ?
O12 Dy2 O6 C27 -132.3(8) . . . . ?
O12 Dy2 O7 Dy1 -106.58(18) . . . . ?
O12 Dy2 O7 C37 66.5(6) . . . . ?
O12 Dy2 O3 Dy1 -107.7(2) . . . 2 ?
O12 Dy2 O3 Dy1 164.96(19) . . . . ?
O12 Dy2 O3 C15 42.8(4) . . . . ?
O12 Dy2 O11 C40 35.2(10) . . . . ?
C9 C10 C11 N1 -174.6(6) . . . . ?
C9 C4 C5 C6 -0.9(12) . . . . ?
C9 C4 C3 C2 -0.6(11) . . . . ?
C9 C8 C7 C6 1.7(14) . . . . ?
C34 C35 C36 C37 6.1(10) . . . . ?
C34 C35 C36 C27 -174.1(7) . . . . ?
C4 C9 C8 C7 -1.8(11) . . . . ?
C4 C5 C6 C7 0.7(13) . . . . ?
C2 C1 C10 C11 173.8(6) . . . . ?
C2 C1 C10 C9 -4.6(9) . . . . ?
C2 C1 O1 Dy1 174.6(5) . . . . ?
C8 C9 C4 C5 1.5(10) . . . . ?
C8 C9 C4 C3 178.9(7) . . . . ?
C8 C7 C6 C5 -1.1(14) . . . . ?
C12 N1 C11 C10 178.7(6) . . . . ?
C12 C14 O2 Dy1 74.3(6) . . . 2 ?
C12 C14 O2 Dy1 -28.2(6) . . . . ?
C12 C14 O2 Dy2 -147.2(4) . . . 2 ?
C5 C4 C3 C2 176.8(7) . . . . ?
C19 C24 C25 C26 -172.1(7) . . . . ?
C19 C24 C25 C16 3.9(11) . . . . ?
C19 C24 C23 C22 1.7(13) . . . . ?
C19 C18 C17 C16 0.4(14) . . . . ?
C19 C20 C21 C22 0.6(15) . . . . ?
C29 C30 C35 C36 -3.0(10) . . . . ?
C29 C30 C35 C34 176.4(7) . . . . ?
C29 C30 C31 C32 -178.2(8) . . . . ?
C29 C28 C27 O6 179.2(8) . . . . ?
C29 C28 C27 C36 -0.3(12) . . . . ?
C24 C19 C18 C17 -0.4(13) . . . . ?
C24 C19 C20 C21 1.9(13) . . . . ?
C24 C25 C16 C17 -3.8(11) . . . . ?
C24 C25 C16 O4 177.7(7) . . . . ?
C24 C23 C22 C21 0.7(16) . . . . ?
C13 C12 C15 O3 175.6(5) . . . . ?
C25 C26 O5 Dy1 -155.4(6) . . . . ?
C25 C26 O5 Dy2 12.7(13) . . . 2 ?
C25 C24 C23 C22 180.0(9) . . . . ?
C25 C16 C17 C18 1.7(12) . . . . ?
C25 C16 O4 Dy2 -4.4(13) . . . 2 ?
C18 C19 C24 C25 -1.8(11) . . . . ?
C18 C19 C24 C23 176.6(8) . . . . ?
C18 C19 C20 C21 -177.7(9) . . . . ?
C33 C32 C31 C30 1.3(12) . . . . ?
C31 C30 C35 C36 178.4(6) . . . . ?
C31 C30 C35 C34 -2.2(10) . . . . ?
C31 C30 C29 C28 177.5(8) . . . . ?
C31 C32 C33 C34 -1.2(12) . . . . ?
C3 C4 C5 C6 -178.3(8) . . . . ?
C23 C24 C25 C26 9.6(12) . . . . ?
C23 C24 C25 C16 -174.4(8) . . . . ?
C23 C22 C21 C20 -1.9(16) . . . . ?
C20 C19 C24 C25 178.7(7) . . . . ?
C20 C19 C24 C23 -2.9(11) . . . . ?
C20 C19 C18 C17 179.2(8) . . . . ?
O2 Dy1 Dy2 Dy1 -54.42(16) 2 . . 2 ?
O2 Dy1 Dy2 Dy1 29.19(9) . . . 2 ?
O2 Dy1 Dy2 O6 152.4(2) 2 . . . ?
O2 Dy1 Dy2 O6 -124.01(18) . . . . ?
O2 Dy1 Dy2 O7 138.5(2) 2 . . . ?
O2 Dy1 Dy2 O7 -137.93(18) . . . . ?
O2 Dy1 Dy2 O3 -105.4(2) 2 . . . ?
O2 Dy1 Dy2 O3 -21.78(16) . . . . ?
O2 Dy1 Dy2 O5 35.82(14) . . . 2 ?
O2 Dy1 Dy2 O5 -47.80(19) 2 . . 2 ?
O2 Dy1 Dy2 O11 156.95(16) . . . . ?
O2 Dy1 Dy2 O11 73.3(2) 2 . . . ?
O2 Dy1 Dy2 O12 -122.8(2) 2 . . . ?
O2 Dy1 Dy2 O12 -39.18(18) . . . . ?
O2 Dy1 Dy2 O2 83.62(19) . . . 2 ?
O2 Dy1 Dy2 O4 17.3(3) 2 . . 2 ?
O2 Dy1 Dy2 O4 100.9(2) . . . 2 ?
O2 Dy1 O7 Dy2 54.8(2) . . . . ?
O2 Dy1 O7 Dy2 -25.35(14) 2 . . . ?
O2 Dy1 O7 C37 -118.8(5) . . . . ?
O2 Dy1 O7 C37 161.0(5) 2 . . . ?
O2 Dy1 O3 Dy1 52.91(12) . . . 2 ?
O2 Dy1 O3 Dy1 -59.03(13) 2 . . 2 ?
O2 Dy1 O3 Dy2 155.64(18) . . . . ?
O2 Dy1 O3 Dy2 43.70(14) 2 . . . ?
O2 Dy1 O3 C15 174.9(4) 2 . . . ?
O2 Dy1 O3 C15 -73.1(3) . . . . ?
O2 Dy1 O5 Dy2 -36.32(13) . . . 2 ?
O2 Dy1 O5 Dy2 30.4(3) 2 . . 2 ?
O2 Dy1 O5 C26 134.9(7) . . . . ?
O2 Dy1 O5 C26 -158.4(6) 2 . . . ?
O2 Dy1 N1 C11 130.9(5) 2 . . . ?
O2 Dy1 N1 C11 -150.8(6) . . . . ?
O2 Dy1 N1 C12 -46.0(4) 2 . . . ?
O2 Dy1 N1 C12 32.3(4) . . . . ?
O2 Dy1 O8 N2 179.3(5) . . . . ?
O2 Dy1 O8 N2 -96.9(6) 2 . . . ?
O2 Dy1 O2 Dy1 0.0 2 . . 2 ?
O2 Dy1 O2 Dy2 -102.54(16) 2 . . 2 ?
O2 Dy1 O2 C14 126.5(4) 2 . . . ?
O2 Dy1 O1 C1 -117.1(6) 2 . . . ?
O2 Dy1 O1 C1 55.6(7) . . . . ?
O2 Dy2 O6 C27 16.1(10) 2 . . . ?
O2 Dy2 O7 Dy1 25.78(14) 2 . . . ?
O2 Dy2 O7 C37 -161.1(6) 2 . . . ?
O2 Dy2 O3 Dy1 -43.08(13) 2 . . . ?
O2 Dy2 O3 Dy1 44.22(15) 2 . . 2 ?
O2 Dy2 O3 C15 -165.2(5) 2 . . . ?
O2 Dy2 O11 C40 -133.5(9) 2 . . . ?
O2 Dy2 O12 C38 158.8(10) 2 . . . ?
O2 C14 C12 N1 58.2(6) . . . . ?
O2 C14 C12 C13 -176.8(5) . . . . ?
O2 C14 C12 C15 -56.8(7) . . . . ?
O1 Dy1 Dy2 Dy1 172.16(13) . . . 2 ?
O1 Dy1 Dy2 O6 19.0(2) . . . . ?
O1 Dy1 Dy2 O7 5.0(2) . . . . ?
O1 Dy1 Dy2 O3 121.18(19) . . . . ?
O1 Dy1 Dy2 O5 178.79(17) . . . 2 ?
O1 Dy1 Dy2 O11 -60.08(18) . . . . ?
O1 Dy1 Dy2 O12 103.8(2) . . . . ?
O1 Dy1 Dy2 O2 -133.4(2) . . . 2 ?
O1 Dy1 Dy2 O4 -116.2(3) . . . 2 ?
O1 Dy1 O7 Dy2 -175.49(18) . . . . ?
O1 Dy1 O7 C37 10.9(5) . . . . ?
O1 Dy1 O3 Dy1 171.60(15) . . . 2 ?
O1 Dy1 O3 Dy2 -85.7(2) . . . . ?
O1 Dy1 O3 C15 45.6(4) . . . . ?
O1 Dy1 O5 Dy2 177.89(19) . . . 2 ?
O1 Dy1 O5 C26 -10.9(6) . . . . ?
O1 Dy1 N1 C11 -7.4(5) . . . . ?
O1 Dy1 N1 C12 175.7(4) . . . . ?
O1 Dy1 O8 N2 51.6(5) . . . . ?
O1 Dy1 O2 Dy1 -175.18(14) . . . 2 ?
O1 Dy1 O2 Dy2 82.3(2) . . . 2 ?
O1 Dy1 O2 C14 -48.6(4) . . . . ?
O1 C1 C10 C11 -6.3(9) . . . . ?
O1 C1 C10 C9 175.3(6) . . . . ?
O1 C1 C2 C3 -176.0(6) . . . . ?
C17 C16 O4 Dy2 177.1(6) . . . 2 ?
O4 Dy2 O6 C27 142.8(8) 2 . . . ?
O4 Dy2 O7 Dy1 126.4(3) 2 . . . ?
O4 Dy2 O7 C37 -60.6(7) 2 . . . ?
O4 Dy2 O3 Dy1 -40.3(4) 2 . . 2 ?
O4 Dy2 O3 Dy1 -127.6(3) 2 . . . ?
O4 Dy2 O3 C15 110.2(5) 2 . . . ?
O4 Dy2 O11 C40 -20.2(9) 2 . . . ?
O4 Dy2 O12 C38 47.4(11) 2 . . . ?
O4 C16 C17 C18 -179.7(8) . . . . ?

_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_20170517_CZL-Dy4
_database_code_depnum_ccdc_archive 'CCDC 2002900'
loop_
_audit_author_name
_audit_author_address
'Frank cluster'
;Frank cluster
China
;
_audit_update_record             
;
2020-05-10 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H78 Dy4 N6 O19, C2 H6 O, C2 H3 N, 3(H2 O)'
_chemical_formula_sum            'C88 H93 Dy4 N7 O23'
_chemical_formula_weight         2266.69

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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   17.976(6)
_cell_length_b                   32.213(10)
_cell_length_c                   15.971(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.254(5)
_cell_angle_gamma                90
_cell_volume                     9209(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9979
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      26.14

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.635
_exptl_crystal_F_000             4472
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    3.282
_shelx_estimated_absorpt_T_min   0.429
_shelx_estimated_absorpt_T_max   0.532
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_T_max  0.486
_exptl_absorpt_process_details   'SADABS (Bruker, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36712
_diffrn_reflns_av_unetI/netI     0.0500
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.751
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_full        25.019
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             8011
_reflns_number_gt                5946
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+4.1695P] 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         8011
_refine_ls_number_parameters     568
_refine_ls_number_restraints     59
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0380
_refine_ls_wR_factor_ref         0.1094
_refine_ls_wR_factor_gt          0.0918
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6860(4) 0.8257(2) 0.3729(4) 0.0382(16) Uani 1 1 d . . . . .
C2 C 0.7607(4) 0.8373(2) 0.3609(5) 0.0467(18) Uani 1 1 d . . . . .
H2 H 0.7930 0.8172 0.3431 0.056 Uiso 1 1 calc R U . . .
C3 C 0.7862(4) 0.8766(2) 0.3744(5) 0.054(2) Uani 1 1 d . . . . .
H3 H 0.8356 0.8829 0.3668 0.065 Uiso 1 1 calc R U . . .
C4 C 0.7387(5) 0.9080(2) 0.3998(5) 0.056(2) Uani 1 1 d . . . . .
C5 C 0.7650(6) 0.9493(3) 0.4140(7) 0.083(3) Uani 1 1 d . . . . .
H5 H 0.8153 0.9552 0.4105 0.099 Uiso 1 1 calc R U . . .
C6 C 0.7184(8) 0.9798(3) 0.4324(11) 0.132(6) Uani 1 1 d . . . . .
H6 H 0.7365 1.0066 0.4419 0.158 Uiso 1 1 calc R U . . .
C7 C 0.6433(8) 0.9714(3) 0.4372(13) 0.153(7) Uani 1 1 d . . . . .
H7 H 0.6107 0.9927 0.4485 0.184 Uiso 1 1 calc R U . . .
C8 C 0.6177(7) 0.9325(3) 0.4255(11) 0.139(6) Uani 1 1 d . . . . .
H8 H 0.5670 0.9278 0.4283 0.166 Uiso 1 1 calc R U . . .
C9 C 0.6638(5) 0.8984(2) 0.4091(6) 0.065(2) Uani 1 1 d . . . . .
C10 C 0.6373(4) 0.8560(2) 0.3959(5) 0.0483(18) Uani 1 1 d . . . . .
C11 C 0.5599(4) 0.8463(2) 0.4080(5) 0.0489(18) Uani 1 1 d . . . . .
H11 H 0.5323 0.8679 0.4285 0.059 Uiso 1 1 calc R U . . .
C12 C 0.4464(4) 0.8101(2) 0.4098(5) 0.0454(18) Uani 1 1 d . . . . .
H12A H 0.4297 0.8372 0.4269 0.054 Uiso 1 1 calc R U . . .
H12B H 0.4408 0.7908 0.4555 0.054 Uiso 1 1 calc R U . . .
C13 C 0.3985(3) 0.79620(19) 0.3337(4) 0.0277(13) Uani 1 1 d . . . . .
H13 H 0.3969 0.8184 0.2916 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3207(4) 0.7850(2) 0.3486(5) 0.0489(18) Uani 1 1 d . . . . .
H14A H 0.2993 0.8065 0.3815 0.059 Uiso 1 1 calc R U . . .
H14B H 0.2904 0.7826 0.2953 0.059 Uiso 1 1 calc R U . . .
C15 C 0.2483(4) 0.6340(2) 0.4021(5) 0.0457(17) Uani 1 1 d . . . . .
C16 C 0.1814(5) 0.6140(3) 0.3651(5) 0.066(2) Uani 1 1 d . . . . .
H16 H 0.1703 0.6153 0.3072 0.080 Uiso 1 1 calc R U . . .
C17 C 0.1356(5) 0.5939(3) 0.4103(6) 0.071(3) Uani 1 1 d . . . . .
H17 H 0.0927 0.5818 0.3838 0.085 Uiso 1 1 calc R U . . .
C18 C 0.1505(4) 0.5903(2) 0.4986(6) 0.054(2) Uani 1 1 d . . . . .
C19 C 0.1005(5) 0.5695(3) 0.5468(6) 0.066(2) Uani 1 1 d . . . . .
H19 H 0.0581 0.5572 0.5197 0.079 Uiso 1 1 calc R U . . .
C20 C 0.1124(6) 0.5670(3) 0.6324(7) 0.085(3) Uani 1 1 d . . . . .
H20 H 0.0780 0.5539 0.6635 0.102 Uiso 1 1 calc R U . . .
C21 C 0.1773(6) 0.5846(3) 0.6722(7) 0.086(3) Uani 1 1 d . . . . .
H21 H 0.1867 0.5830 0.7303 0.103 Uiso 1 1 calc R U . . .
C22 C 0.2269(5) 0.6042(3) 0.6258(5) 0.062(2) Uani 1 1 d . . . . .
H22 H 0.2701 0.6153 0.6535 0.075 Uiso 1 1 calc R U . . .
C23 C 0.2155(4) 0.6083(2) 0.5377(5) 0.0434(17) Uani 1 1 d . . . . .
C24 C 0.2660(4) 0.6305(2) 0.4877(4) 0.0429(17) Uani 1 1 d . . . . .
C25 C 0.3333(4) 0.6489(3) 0.5280(5) 0.0500(19) Uani 1 1 d . . . . .
H25 H 0.3422 0.6450 0.5858 0.060 Uiso 1 1 calc R U . . .
C26 C 0.4412(6) 0.6910(4) 0.5487(6) 0.094(3) Uani 1 1 d . U . . .
H26A H 0.4216 0.7172 0.5669 0.113 Uiso 1 1 calc R U . . .
H26B H 0.4518 0.6738 0.5984 0.113 Uiso 1 1 calc R U . . .
C27 C 0.5084(4) 0.6986(3) 0.5133(4) 0.064(3) Uani 1 1 d . . . . .
C28 C 0.5657(4) 0.7248(3) 0.5516(5) 0.061(2) Uani 1 1 d . . . . .
H28A H 0.5428 0.7486 0.5761 0.073 Uiso 1 1 calc R U . . .
H28B H 0.5935 0.7097 0.5968 0.073 Uiso 1 1 calc R U . . .
C29 C 0.5410(4) 0.5872(2) 0.1558(5) 0.0459(18) Uani 1 1 d . . . . .
C30 C 0.6053(5) 0.5634(3) 0.1841(6) 0.064(2) Uani 1 1 d . . . . .
H30 H 0.6492 0.5768 0.2041 0.077 Uiso 1 1 calc R U . . .
C31 C 0.6029(6) 0.5211(3) 0.1821(7) 0.085(3) Uani 1 1 d . . . . .
H31 H 0.6454 0.5063 0.2018 0.102 Uiso 1 1 calc R U . . .
C32 C 0.5387(6) 0.4991(3) 0.1515(7) 0.080(3) Uani 1 1 d . . . . .
C33 C 0.5375(8) 0.4548(3) 0.1530(11) 0.130(6) Uani 1 1 d . . . . .
H33 H 0.5782 0.4404 0.1785 0.156 Uiso 1 1 calc R U . . .
C34 C 0.4764(10) 0.4332(4) 0.1169(14) 0.161(8) Uani 1 1 d . . . . .
H34 H 0.4761 0.4043 0.1169 0.193 Uiso 1 1 calc R U . . .
C35 C 0.4136(9) 0.4559(4) 0.0797(11) 0.138(6) Uani 1 1 d . . . . .
H35 H 0.3730 0.4415 0.0535 0.166 Uiso 1 1 calc R U . . .
C36 C 0.4118(7) 0.4978(3) 0.0817(8) 0.105(4) Uani 1 1 d . . . . .
H36 H 0.3693 0.5117 0.0590 0.126 Uiso 1 1 calc R U . . .
C37 C 0.4736(5) 0.5210(3) 0.1176(7) 0.073(3) Uani 1 1 d . . . . .
C38 C 0.4745(5) 0.5662(2) 0.1231(5) 0.054(2) Uani 1 1 d . . . . .
C39 C 0.4074(5) 0.5877(2) 0.1038(5) 0.055(2) Uani 1 1 d . . . . .
H39 H 0.3655 0.5716 0.0880 0.066 Uiso 1 1 calc R U . . .
C40 C 0.3244(4) 0.6487(2) 0.0840(5) 0.0519(19) Uani 1 1 d . . . . .
H40A H 0.2882 0.6287 0.0601 0.062 Uiso 1 1 calc R U . . .
H40B H 0.3305 0.6699 0.0420 0.062 Uiso 1 1 calc R U . . .
C41 C 0.2955(4) 0.6686(2) 0.1608(4) 0.0430(17) Uani 1 1 d . . . . .
H41 H 0.2864 0.6464 0.2006 0.052 Uiso 1 1 calc R U . . .
C42 C 0.2240(4) 0.6907(2) 0.1391(5) 0.0501(19) Uani 1 1 d . . . . .
H42A H 0.1881 0.6713 0.1123 0.060 Uiso 1 1 calc R U . . .
H42B H 0.2047 0.7000 0.1907 0.060 Uiso 1 1 calc R U . . .
Dy1 Dy 0.39308(2) 0.68970(2) 0.34169(2) 0.03220(11) Uani 1 1 d . . . . .
Dy2 Dy 0.43303(2) 0.74457(2) 0.15565(2) 0.03027(11) Uani 1 1 d . . . . .
N1 N 0.5252(3) 0.81251(17) 0.3945(4) 0.0449(15) Uani 1 1 d . . . . .
N2 N 0.3825(3) 0.6702(2) 0.4923(4) 0.0542(16) Uani 1 1 d . . . . .
N3 N 0.3973(3) 0.62752(19) 0.1055(4) 0.0516(16) Uani 1 1 d . . . . .
O1 O 0.6683(2) 0.78666(13) 0.3589(3) 0.0411(11) Uani 1 1 d . . . . .
O2 O 0.4343(2) 0.75928(12) 0.2994(3) 0.0317(10) Uani 1 1 d . . . . .
O3 O 0.3213(3) 0.74585(15) 0.3933(4) 0.0569(14) Uani 1 1 d . . . . .
H3A H 0.2777 0.7379 0.3996 0.085 Uiso 1 1 d R U . . .
O4 O 0.2884(3) 0.65373(17) 0.3498(3) 0.0545(14) Uani 1 1 d . . . . .
O5 O 0.4984(2) 0.70496(14) 0.4246(3) 0.0377(10) Uani 1 1 d . . . . .
O6 O 0.6153(3) 0.73870(16) 0.4946(3) 0.0516(13) Uani 1 1 d . . . . .
H6A H 0.6309 0.7625 0.5109 0.077 Uiso 1 1 d R U . . .
O7 O 0.5436(3) 0.62672(14) 0.1622(3) 0.0500(12) Uani 1 1 d . . . . .
H7A H 0.5001 0.6370 0.1522 0.075 Uiso 1 1 d R U . . .
O8 O 0.3495(2) 0.69549(12) 0.2002(3) 0.0338(10) Uani 1 1 d . . . . .
O9 O 0.2292(3) 0.72533(17) 0.0855(4) 0.0634(16) Uani 1 1 d . . . . .
H9 H 0.2441 0.7455 0.1134 0.095 Uiso 1 1 calc R U . . .
O10 O 0.5000 0.69454(16) 0.2500 0.0300(13) Uani 1 2 d S T P . .
O11 O 0.1780(5) 0.7290(4) 0.4223(7) 0.154(4) Uani 1 1 d . U . . .
H111 H 0.1592 0.7402 0.4629 0.231 Uiso 1 1 d R U . . .
H112 H 0.1414 0.7241 0.3886 0.231 Uiso 1 1 d R U . . .
O12 O 0.5000 0.7114(7) 0.7500 0.232(9) Uani 1 2 d DS TU P A 1
H121 H 0.4982 0.7276 0.7079 0.347 Uiso 0.5 1 d R U P A 1
C43 C 0.4218(7) 0.6977(8) 0.746(2) 0.175(14) Uani 0.5 1 d D U P A 1
H43A H 0.3964 0.7054 0.6919 0.210 Uiso 0.5 1 calc R U P A 1
H43B H 0.3968 0.7115 0.7895 0.210 Uiso 0.5 1 calc R U P A 1
C44 C 0.4172(16) 0.6511(7) 0.757(2) 0.148(11) Uani 0.5 1 d D U P A 1
H44A H 0.4121 0.6380 0.7030 0.222 Uiso 0.5 1 calc R U P A 1
H44B H 0.3748 0.6445 0.7869 0.222 Uiso 0.5 1 calc R U P A 1
H44C H 0.4619 0.6414 0.7885 0.222 Uiso 0.5 1 calc R U P A 1
O13 O 0.0589(17) 0.7112(11) 0.3125(19) 0.241(13) Uani 0.5 1 d . U P . .
H131 H 0.0132 0.7146 0.3177 0.362 Uiso 0.5 1 d R U P . .
H132 H 0.0902 0.7299 0.3116 0.362 Uiso 0.5 1 d R U P . .
N4 N 0.192(3) 0.5419(17) 0.164(3) 0.277(14) Uani 0.5 1 d D U P . .
C45 C 0.129(3) 0.545(2) 0.177(4) 0.277(14) Uani 0.5 1 d D U P . .
C46 C 0.047(3) 0.5467(18) 0.177(3) 0.277(14) Uani 0.5 1 d D U P . .
H46A H 0.0281 0.5745 0.1820 0.415 Uiso 0.5 1 d R U P . .
H46B H 0.0344 0.5305 0.2242 0.415 Uiso 0.5 1 d R U P . .
H46C H 0.0250 0.5344 0.1260 0.415 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.311(8) . ?
C1 C10 1.383(10) . ?
C1 C2 1.423(10) . ?
C2 C3 1.358(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.407(11) . ?
C3 H3 0.9300 . ?
C4 C9 1.402(12) . ?
C4 C5 1.422(11) . ?
C5 C6 1.341(15) . ?
C5 H5 0.9300 . ?
C6 C7 1.386(16) . ?
C6 H6 0.9300 . ?
C7 C8 1.340(14) . ?
C7 H7 0.9300 . ?
C8 C9 1.415(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.455(10) . ?
C10 C11 1.457(10) . ?
C11 N1 1.263(8) . ?
C11 H11 0.9300 . ?
C12 N1 1.462(9) . ?
C12 C13 1.493(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 O2 1.480(7) . ?
C13 C14 1.485(9) . ?
C13 H13 0.9800 . ?
C14 O3 1.449(8) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 O4 1.315(8) . ?
C15 C24 1.380(10) . ?
C15 C16 1.442(10) . ?
C16 C17 1.313(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.417(12) . ?
C17 H17 0.9300 . ?
C18 C23 1.398(11) . ?
C18 C19 1.405(11) . ?
C19 C20 1.367(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.396(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.366(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.409(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.452(10) . ?
C24 C25 1.445(10) . ?
C25 N2 1.292(9) . ?
C25 H25 0.9300 . ?
C26 C27 1.402(12) . ?
C26 N2 1.483(11) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C27 C28 1.425(10) . ?
C27 O5 1.426(8) . ?
C28 O6 1.405(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 O7 1.277(8) . ?
C29 C30 1.425(11) . ?
C29 C38 1.430(11) . ?
C30 C31 1.363(12) . ?
C30 H30 0.9300 . ?
C31 C32 1.405(15) . ?
C31 H31 0.9300 . ?
C32 C33 1.426(13) . ?
C32 C37 1.428(14) . ?
C33 C34 1.38(2) . ?
C33 H33 0.9300 . ?
C34 C35 1.43(2) . ?
C34 H34 0.9300 . ?
C35 C36 1.351(15) . ?
C35 H35 0.9300 . ?
C36 C37 1.415(14) . ?
C36 H36 0.9300 . ?
C37 C38 1.461(10) . ?
C38 C39 1.398(11) . ?
C39 N3 1.298(9) . ?
C39 H39 0.9300 . ?
C40 N3 1.489(10) . ?
C40 C41 1.517(10) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 O8 1.406(7) . ?
C41 C42 1.483(10) . ?
C41 H41 0.9800 . ?
C42 O9 1.415(8) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
Dy1 O4 2.224(5) . ?
Dy1 O5 2.262(4) . ?
Dy1 O7 2.330(5) 2_655 ?
Dy1 O8 2.331(4) . ?
Dy1 O3 2.411(5) . ?
Dy1 O2 2.474(4) . ?
Dy1 N2 2.509(6) . ?
Dy1 O10 2.5255(7) . ?
Dy1 Dy2 3.5859(9) . ?
Dy1 Dy2 3.5877(10) 2_655 ?
Dy2 O5 2.254(4) 2_655 ?
Dy2 O1 2.266(4) 2_655 ?
Dy2 O8 2.336(4) . ?
Dy2 O2 2.342(4) . ?
Dy2 O10 2.446(4) . ?
Dy2 N1 2.470(5) 2_655 ?
Dy2 O2 2.473(4) 2_655 ?
Dy2 O6 2.484(5) 2_655 ?
Dy2 Dy1 3.5877(10) 2_655 ?
Dy2 Dy2 3.6811(10) 2_655 ?
N1 Dy2 2.471(5) 2_655 ?
O1 Dy2 2.266(4) 2_655 ?
O2 Dy2 2.473(4) 2_655 ?
O3 H3A 0.8389 . ?
O5 Dy2 2.254(4) 2_655 ?
O6 Dy2 2.484(5) 2_655 ?
O6 H6A 0.8487 . ?
O7 Dy1 2.330(5) 2_655 ?
O7 H7A 0.8510 . ?
O9 H9 0.8200 . ?
O10 Dy2 2.446(4) 2_655 ?
O10 Dy1 2.5255(8) 2_655 ?
O11 H111 0.8386 . ?
O11 H112 0.8259 . ?
O12 C43 1.469(10) . ?
O12 C43 1.469(10) 2_656 ?
O12 H121 0.8487 . ?
C43 C44 1.514(10) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
O13 H131 0.8410 . ?
O13 H132 0.8241 . ?
N4 C45 1.182(10) . ?
C45 C46 1.474(10) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C10 125.0(6) . . ?
O1 C1 C2 116.4(6) . . ?
C10 C1 C2 118.6(6) . . ?
C3 C2 C1 122.1(7) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 120.8(7) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C9 C4 C3 119.1(7) . . ?
C9 C4 C5 119.9(8) . . ?
C3 C4 C5 121.0(8) . . ?
C6 C5 C4 120.9(10) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 120.1(10) . . ?
C5 C6 H6 120.0 . . ?
C7 C6 H6 120.0 . . ?
C8 C7 C6 119.8(11) . . ?
C8 C7 H7 120.1 . . ?
C6 C7 H7 120.1 . . ?
C7 C8 C9 123.5(11) . . ?
C7 C8 H8 118.2 . . ?
C9 C8 H8 118.2 . . ?
C4 C9 C8 115.6(8) . . ?
C4 C9 C10 119.7(7) . . ?
C8 C9 C10 124.5(8) . . ?
C1 C10 C9 119.6(7) . . ?
C1 C10 C11 121.3(6) . . ?
C9 C10 C11 119.1(7) . . ?
N1 C11 C10 128.6(7) . . ?
N1 C11 H11 115.7 . . ?
C10 C11 H11 115.7 . . ?
N1 C12 C13 112.0(6) . . ?
N1 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
O2 C13 C14 108.2(5) . . ?
O2 C13 C12 107.7(5) . . ?
C14 C13 C12 115.1(6) . . ?
O2 C13 H13 108.6 . . ?
C14 C13 H13 108.6 . . ?
C12 C13 H13 108.6 . . ?
O3 C14 C13 109.0(5) . . ?
O3 C14 H14A 109.9 . . ?
C13 C14 H14A 109.9 . . ?
O3 C14 H14B 109.9 . . ?
C13 C14 H14B 109.9 . . ?
H14A C14 H14B 108.3 . . ?
O4 C15 C24 125.3(6) . . ?
O4 C15 C16 116.2(6) . . ?
C24 C15 C16 118.5(7) . . ?
C17 C16 C15 122.5(8) . . ?
C17 C16 H16 118.8 . . ?
C15 C16 H16 118.8 . . ?
C16 C17 C18 121.1(8) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
C23 C18 C19 120.2(8) . . ?
C23 C18 C17 119.0(7) . . ?
C19 C18 C17 120.8(8) . . ?
C20 C19 C18 121.8(9) . . ?
C20 C19 H19 119.1 . . ?
C18 C19 H19 119.1 . . ?
C19 C20 C21 118.6(9) . . ?
C19 C20 H20 120.7 . . ?
C21 C20 H20 120.7 . . ?
C22 C21 C20 120.0(10) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 122.9(9) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C18 C23 C22 116.5(7) . . ?
C18 C23 C24 119.9(7) . . ?
C22 C23 C24 123.6(7) . . ?
C15 C24 C25 121.1(6) . . ?
C15 C24 C23 119.1(6) . . ?
C25 C24 C23 119.8(6) . . ?
N2 C25 C24 126.8(7) . . ?
N2 C25 H25 116.6 . . ?
C24 C25 H25 116.6 . . ?
C27 C26 N2 115.2(8) . . ?
C27 C26 H26A 108.5 . . ?
N2 C26 H26A 108.5 . . ?
C27 C26 H26B 108.5 . . ?
N2 C26 H26B 108.5 . . ?
H26A C26 H26B 107.5 . . ?
C26 C27 C28 123.1(7) . . ?
C26 C27 O5 113.0(7) . . ?
C28 C27 O5 111.2(6) . . ?
O6 C28 C27 112.8(6) . . ?
O6 C28 H28A 109.0 . . ?
C27 C28 H28A 109.0 . . ?
O6 C28 H28B 109.0 . . ?
C27 C28 H28B 109.0 . . ?
H28A C28 H28B 107.8 . . ?
O7 C29 C30 119.2(7) . . ?
O7 C29 C38 121.6(7) . . ?
C30 C29 C38 119.2(7) . . ?
C31 C30 C29 120.5(9) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 122.4(9) . . ?
C30 C31 H31 118.8 . . ?
C32 C31 H31 118.8 . . ?
C31 C32 C33 120.8(11) . . ?
C31 C32 C37 120.1(8) . . ?
C33 C32 C37 119.1(11) . . ?
C34 C33 C32 120.7(14) . . ?
C34 C33 H33 119.7 . . ?
C32 C33 H33 119.7 . . ?
C33 C34 C35 118.9(12) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C36 C35 C34 121.4(14) . . ?
C36 C35 H35 119.3 . . ?
C34 C35 H35 119.3 . . ?
C35 C36 C37 121.2(13) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
C36 C37 C32 118.6(9) . . ?
C36 C37 C38 123.6(9) . . ?
C32 C37 C38 117.8(8) . . ?
C39 C38 C29 121.5(7) . . ?
C39 C38 C37 118.4(8) . . ?
C29 C38 C37 119.8(8) . . ?
N3 C39 C38 127.1(7) . . ?
N3 C39 H39 116.4 . . ?
C38 C39 H39 116.4 . . ?
N3 C40 C41 111.5(6) . . ?
N3 C40 H40A 109.3 . . ?
C41 C40 H40A 109.3 . . ?
N3 C40 H40B 109.3 . . ?
C41 C40 H40B 109.3 . . ?
H40A C40 H40B 108.0 . . ?
O8 C41 C42 110.9(6) . . ?
O8 C41 C40 110.4(6) . . ?
C42 C41 C40 111.6(6) . . ?
O8 C41 H41 107.9 . . ?
C42 C41 H41 107.9 . . ?
C40 C41 H41 107.9 . . ?
O9 C42 C41 114.6(6) . . ?
O9 C42 H42A 108.6 . . ?
C41 C42 H42A 108.6 . . ?
O9 C42 H42B 108.6 . . ?
C41 C42 H42B 108.6 . . ?
H42A C42 H42B 107.6 . . ?
O4 Dy1 O5 138.24(16) . . ?
O4 Dy1 O7 88.04(18) . 2_655 ?
O5 Dy1 O7 79.66(17) . 2_655 ?
O4 Dy1 O8 83.51(16) . . ?
O5 Dy1 O8 137.68(15) . . ?
O7 Dy1 O8 99.52(16) 2_655 . ?
O4 Dy1 O3 83.59(19) . . ?
O5 Dy1 O3 94.72(18) . . ?
O7 Dy1 O3 160.16(18) 2_655 . ?
O8 Dy1 O3 97.37(18) . . ?
O4 Dy1 O2 139.82(17) . . ?
O5 Dy1 O2 73.00(15) . . ?
O7 Dy1 O2 128.50(16) 2_655 . ?
O8 Dy1 O2 75.25(13) . . ?
O3 Dy1 O2 66.21(15) . . ?
O4 Dy1 N2 71.02(18) . . ?
O5 Dy1 N2 68.05(17) . . ?
O7 Dy1 N2 83.6(2) 2_655 . ?
O8 Dy1 N2 154.28(17) . . ?
O3 Dy1 N2 76.7(2) . . ?
O2 Dy1 N2 122.64(18) . . ?
O4 Dy1 O10 139.38(17) . . ?
O5 Dy1 O10 71.69(12) . . ?
O7 Dy1 O10 68.82(17) 2_655 . ?
O8 Dy1 O10 68.84(11) . . ?
O3 Dy1 O10 127.71(17) . . ?
O2 Dy1 O10 61.51(15) . . ?
N2 Dy1 O10 134.40(14) . . ?
O4 Dy1 Dy2 122.68(12) . . ?
O5 Dy1 Dy2 99.08(11) . . ?
O7 Dy1 Dy2 105.77(12) 2_655 . ?
O8 Dy1 Dy2 39.85(10) . . ?
O3 Dy1 Dy2 93.87(13) . . ?
O2 Dy1 Dy2 40.50(9) . . ?
N2 Dy1 Dy2 162.93(15) . . ?
O10 Dy1 Dy2 42.98(8) . . ?
O4 Dy1 Dy2 175.54(12) . 2_655 ?
O5 Dy1 Dy2 37.33(11) . 2_655 ?
O7 Dy1 Dy2 90.13(12) 2_655 2_655 ?
O8 Dy1 Dy2 100.80(10) . 2_655 ?
O3 Dy1 Dy2 96.87(12) . 2_655 ?
O2 Dy1 Dy2 43.50(9) . 2_655 ?
N2 Dy1 Dy2 104.74(13) . 2_655 ?
O10 Dy1 Dy2 42.95(8) . 2_655 ?
Dy2 Dy1 Dy2 61.747(13) . 2_655 ?
O5 Dy2 O1 139.18(16) 2_655 2_655 ?
O5 Dy2 O8 100.99(16) 2_655 . ?
O1 Dy2 O8 84.44(15) 2_655 . ?
O5 Dy2 O2 135.66(14) 2_655 . ?
O1 Dy2 O2 85.14(15) 2_655 . ?
O8 Dy2 O2 77.72(14) . . ?
O5 Dy2 O10 73.35(12) 2_655 . ?
O1 Dy2 O10 143.44(12) 2_655 . ?
O8 Dy2 O10 70.15(12) . . ?
O2 Dy2 O10 64.50(12) . . ?
O5 Dy2 N1 96.83(18) 2_655 2_655 ?
O1 Dy2 N1 72.64(17) 2_655 2_655 ?
O8 Dy2 N1 157.07(17) . 2_655 ?
O2 Dy2 N1 99.34(18) . 2_655 ?
O10 Dy2 N1 129.51(16) . 2_655 ?
O5 Dy2 O2 73.16(14) 2_655 2_655 ?
O1 Dy2 O2 131.31(15) 2_655 2_655 ?
O8 Dy2 O2 132.17(14) . 2_655 ?
O2 Dy2 O2 75.76(16) . 2_655 ?
O10 Dy2 O2 62.64(12) . 2_655 ?
N1 Dy2 O2 67.09(16) 2_655 2_655 ?
O5 Dy2 O6 64.44(15) 2_655 2_655 ?
O1 Dy2 O6 74.89(16) 2_655 2_655 ?
O8 Dy2 O6 93.72(16) . 2_655 ?
O2 Dy2 O6 159.01(16) . 2_655 ?
O10 Dy2 O6 130.84(15) . 2_655 ?
N1 Dy2 O6 81.03(19) 2_655 2_655 ?
O2 Dy2 O6 122.54(15) 2_655 2_655 ?
O5 Dy2 Dy1 110.72(11) 2_655 . ?
O1 Dy2 Dy1 99.21(12) 2_655 . ?
O8 Dy2 Dy1 39.74(10) . . ?
O2 Dy2 Dy1 43.31(10) . . ?
O10 Dy2 Dy1 44.727(16) . . ?
N1 Dy2 Dy1 142.64(15) 2_655 . ?
O2 Dy2 Dy1 96.60(9) 2_655 . ?
O6 Dy2 Dy1 133.18(13) 2_655 . ?
O5 Dy2 Dy1 37.49(10) 2_655 2_655 ?
O1 Dy2 Dy1 170.90(11) 2_655 2_655 ?
O8 Dy2 Dy1 104.29(11) . 2_655 ?
O2 Dy2 Dy1 99.08(10) . 2_655 ?
O10 Dy2 Dy1 44.695(12) . 2_655 ?
N1 Dy2 Dy1 98.63(13) 2_655 2_655 ?
O2 Dy2 Dy1 43.52(9) 2_655 2_655 ?
O6 Dy2 Dy1 101.61(11) 2_655 2_655 ?
Dy1 Dy2 Dy1 89.300(16) . 2_655 ?
O5 Dy2 Dy2 96.59(10) 2_655 2_655 ?
O1 Dy2 Dy2 122.93(12) 2_655 2_655 ?
O8 Dy2 Dy2 98.12(10) . 2_655 ?
O2 Dy2 Dy2 41.47(10) . 2_655 ?
O10 Dy2 Dy2 41.21(9) . 2_655 ?
N1 Dy2 Dy2 94.01(14) 2_655 2_655 ?
O2 Dy2 Dy2 38.85(10) 2_655 2_655 ?
O6 Dy2 Dy2 159.36(11) 2_655 2_655 ?
Dy1 Dy2 Dy2 59.15(2) . 2_655 ?
Dy1 Dy2 Dy2 59.100(15) 2_655 2_655 ?
C11 N1 C12 119.2(6) . . ?
C11 N1 Dy2 131.3(5) . 2_655 ?
C12 N1 Dy2 109.6(4) . 2_655 ?
C25 N2 C26 116.6(7) . . ?
C25 N2 Dy1 132.2(5) . . ?
C26 N2 Dy1 111.0(5) . . ?
C39 N3 C40 124.8(6) . . ?
C1 O1 Dy2 140.5(4) . 2_655 ?
C13 O2 Dy2 124.0(3) . . ?
C13 O2 Dy2 119.1(3) . 2_655 ?
Dy2 O2 Dy2 99.69(15) . 2_655 ?
C13 O2 Dy1 118.4(3) . . ?
Dy2 O2 Dy1 96.20(14) . . ?
Dy2 O2 Dy1 92.98(14) 2_655 . ?
C14 O3 Dy1 117.7(4) . . ?
C14 O3 H3A 111.2 . . ?
Dy1 O3 H3A 110.2 . . ?
C15 O4 Dy1 143.6(4) . . ?
C27 O5 Dy2 128.3(4) . 2_655 ?
C27 O5 Dy1 125.0(4) . . ?
Dy2 O5 Dy1 105.18(16) 2_655 . ?
C28 O6 Dy2 117.6(4) . 2_655 ?
C28 O6 H6A 107.5 . . ?
Dy2 O6 H6A 107.7 2_655 . ?
C29 O7 Dy1 151.7(5) . 2_655 ?
C29 O7 H7A 110.3 . . ?
Dy1 O7 H7A 95.6 2_655 . ?
C41 O8 Dy1 122.8(4) . . ?
C41 O8 Dy2 135.8(4) . . ?
Dy1 O8 Dy2 100.42(15) . . ?
C42 O9 H9 109.5 . . ?
Dy2 O10 Dy2 97.59(19) 2_655 . ?
Dy2 O10 Dy1 92.29(8) 2_655 2_655 ?
Dy2 O10 Dy1 92.36(8) . 2_655 ?
Dy2 O10 Dy1 92.36(8) 2_655 . ?
Dy2 O10 Dy1 92.30(8) . . ?
Dy1 O10 Dy1 172.9(2) 2_655 . ?
H111 O11 H112 103.4 . . ?
C43 O12 C43 145(2) . 2_656 ?
C43 O12 H121 100.5 . . ?
C43 O12 H121 100.8 2_656 . ?
O12 C43 C44 110.8(15) . . ?
O12 C43 H43A 109.5 . . ?
C44 C43 H43A 109.5 . . ?
O12 C43 H43B 109.5 . . ?
C44 C43 H43B 109.5 . . ?
H43A C43 H43B 108.1 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H131 O13 H132 125.5 . . ?
N4 C45 C46 170(8) . . ?
C45 C46 H46A 113.3 . . ?
C45 C46 H46B 106.8 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 108.2 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -179.1(6) . . . . ?
C10 C1 C2 C3 2.6(11) . . . . ?
C1 C2 C3 C4 -1.1(12) . . . . ?
C2 C3 C4 C9 -1.6(12) . . . . ?
C2 C3 C4 C5 -179.9(8) . . . . ?
C9 C4 C5 C6 -3.2(17) . . . . ?
C3 C4 C5 C6 175.2(12) . . . . ?
C4 C5 C6 C7 0(2) . . . . ?
C5 C6 C7 C8 2(3) . . . . ?
C6 C7 C8 C9 1(3) . . . . ?
C3 C4 C9 C8 -173.1(11) . . . . ?
C5 C4 C9 C8 5.3(15) . . . . ?
C3 C4 C9 C10 2.7(13) . . . . ?
C5 C4 C9 C10 -178.9(8) . . . . ?
C7 C8 C9 C4 -4(2) . . . . ?
C7 C8 C9 C10 -179.8(15) . . . . ?
O1 C1 C10 C9 -179.6(7) . . . . ?
C2 C1 C10 C9 -1.5(11) . . . . ?
O1 C1 C10 C11 1.0(11) . . . . ?
C2 C1 C10 C11 179.1(7) . . . . ?
C4 C9 C10 C1 -1.1(12) . . . . ?
C8 C9 C10 C1 174.3(11) . . . . ?
C4 C9 C10 C11 178.3(8) . . . . ?
C8 C9 C10 C11 -6.3(15) . . . . ?
C1 C10 C11 N1 -5.7(13) . . . . ?
C9 C10 C11 N1 174.8(8) . . . . ?
N1 C12 C13 O2 47.7(7) . . . . ?
N1 C12 C13 C14 168.5(6) . . . . ?
O2 C13 C14 O3 47.9(7) . . . . ?
C12 C13 C14 O3 -72.6(8) . . . . ?
O4 C15 C16 C17 -178.7(9) . . . . ?
C24 C15 C16 C17 2.5(13) . . . . ?
C15 C16 C17 C18 -1.0(15) . . . . ?
C16 C17 C18 C23 -0.5(13) . . . . ?
C16 C17 C18 C19 178.6(9) . . . . ?
C23 C18 C19 C20 1.5(13) . . . . ?
C17 C18 C19 C20 -177.5(9) . . . . ?
C18 C19 C20 C21 -1.9(15) . . . . ?
C19 C20 C21 C22 0.7(16) . . . . ?
C20 C21 C22 C23 0.9(15) . . . . ?
C19 C18 C23 C22 0.1(11) . . . . ?
C17 C18 C23 C22 179.2(8) . . . . ?
C19 C18 C23 C24 -178.5(7) . . . . ?
C17 C18 C23 C24 0.6(11) . . . . ?
C21 C22 C23 C18 -1.3(13) . . . . ?
C21 C22 C23 C24 177.2(8) . . . . ?
O4 C15 C24 C25 -0.5(12) . . . . ?
C16 C15 C24 C25 178.3(7) . . . . ?
O4 C15 C24 C23 178.9(7) . . . . ?
C16 C15 C24 C23 -2.3(11) . . . . ?
C18 C23 C24 C15 0.9(10) . . . . ?
C22 C23 C24 C15 -177.6(7) . . . . ?
C18 C23 C24 C25 -179.7(7) . . . . ?
C22 C23 C24 C25 1.8(11) . . . . ?
C15 C24 C25 N2 0.9(12) . . . . ?
C23 C24 C25 N2 -178.5(8) . . . . ?
N2 C26 C27 C28 168.0(9) . . . . ?
N2 C26 C27 O5 29.7(13) . . . . ?
C26 C27 C28 O6 -160.5(10) . . . . ?
O5 C27 C28 O6 -21.6(11) . . . . ?
O7 C29 C30 C31 176.6(8) . . . . ?
C38 C29 C30 C31 -1.7(12) . . . . ?
C29 C30 C31 C32 1.0(15) . . . . ?
C30 C31 C32 C33 -177.9(11) . . . . ?
C30 C31 C32 C37 2.7(16) . . . . ?
C31 C32 C33 C34 -174.9(14) . . . . ?
C37 C32 C33 C34 5(2) . . . . ?
C32 C33 C34 C35 -1(2) . . . . ?
C33 C34 C35 C36 -2(3) . . . . ?
C34 C35 C36 C37 3(2) . . . . ?
C35 C36 C37 C32 0.4(18) . . . . ?
C35 C36 C37 C38 -178.7(12) . . . . ?
C31 C32 C37 C36 175.4(10) . . . . ?
C33 C32 C37 C36 -4.0(16) . . . . ?
C31 C32 C37 C38 -5.4(15) . . . . ?
C33 C32 C37 C38 175.2(10) . . . . ?
O7 C29 C38 C39 -5.8(12) . . . . ?
C30 C29 C38 C39 172.4(8) . . . . ?
O7 C29 C38 C37 -179.4(8) . . . . ?
C30 C29 C38 C37 -1.2(12) . . . . ?
C36 C37 C38 C39 10.0(14) . . . . ?
C32 C37 C38 C39 -169.1(8) . . . . ?
C36 C37 C38 C29 -176.2(9) . . . . ?
C32 C37 C38 C29 4.7(13) . . . . ?
C29 C38 C39 N3 6.0(13) . . . . ?
C37 C38 C39 N3 179.7(8) . . . . ?
N3 C40 C41 O8 54.7(8) . . . . ?
N3 C40 C41 C42 178.5(6) . . . . ?
O8 C41 C42 O9 58.5(8) . . . . ?
C40 C41 C42 O9 -65.0(8) . . . . ?
C10 C11 N1 C12 -178.8(8) . . . . ?
C10 C11 N1 Dy2 1.6(13) . . . 2_655 ?
C13 C12 N1 C11 124.1(7) . . . . ?
C13 C12 N1 Dy2 -56.2(6) . . . 2_655 ?
C24 C25 N2 C26 171.5(9) . . . . ?
C24 C25 N2 Dy1 -1.9(13) . . . . ?
C27 C26 N2 C25 154.6(9) . . . . ?
C27 C26 N2 Dy1 -30.7(12) . . . . ?
C38 C39 N3 C40 179.8(7) . . . . ?
C41 C40 N3 C39 111.9(8) . . . . ?
C10 C1 O1 Dy2 9.3(11) . . . 2_655 ?
C2 C1 O1 Dy2 -168.8(5) . . . 2_655 ?
C14 C13 O2 Dy2 90.6(5) . . . . ?
C12 C13 O2 Dy2 -144.4(4) . . . . ?
C14 C13 O2 Dy2 -141.9(4) . . . 2_655 ?
C12 C13 O2 Dy2 -16.9(6) . . . 2_655 ?
C14 C13 O2 Dy1 -30.2(6) . . . . ?
C12 C13 O2 Dy1 94.7(5) . . . . ?
C13 C14 O3 Dy1 -47.5(7) . . . . ?
C24 C15 O4 Dy1 1.5(13) . . . . ?
C16 C15 O4 Dy1 -177.4(6) . . . . ?
C26 C27 O5 Dy2 149.6(7) . . . 2_655 ?
C28 C27 O5 Dy2 6.4(11) . . . 2_655 ?
C26 C27 O5 Dy1 -14.1(11) . . . . ?
C28 C27 O5 Dy1 -157.4(6) . . . . ?
C27 C28 O6 Dy2 27.5(10) . . . 2_655 ?
C30 C29 O7 Dy1 35.8(14) . . . 2_655 ?
C38 C29 O7 Dy1 -146.0(8) . . . 2_655 ?
C42 C41 O8 Dy1 110.8(5) . . . . ?
C40 C41 O8 Dy1 -125.0(5) . . . . ?
C42 C41 O8 Dy2 -82.6(7) . . . . ?
C40 C41 O8 Dy2 41.6(8) . . . . ?
C43 O12 C43 C44 7(2) 2_656 . . . ?

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
C14 H14B O1 0.97 2.64 3.339(9) 129.2 2_655
C26 H26A O11 0.97 2.51 3.412(17) 154.6 7_566
C40 H40B O6 0.97 2.51 3.376(10) 148.4 2_655
C41 H41 O4 0.98 2.39 3.071(9) 126.0 .
O3 H3A O11 0.84 1.88 2.714(11) 170.1 .
O6 H6A O9 0.85 2.08 2.664(7) 125.9 8_566
O7 H7A N3 0.85 1.95 2.702(8) 146.3 .
O7 H7A O5 0.85 2.51 2.942(7) 112.4 2_655
O9 H9 O1 0.82 2.07 2.790(7) 145.7 2_655
O11 H111 O3 0.84 2.34 3.053(13) 143.8 7_566
O11 H112 O13 0.83 1.88 2.70(3) 178.1 .
O12 H121 O13 0.85 2.23 2.85(4) 129.9 7_566
O13 H131 O13 0.84 2.35 2.78(6) 111.9 2
O13 H132 O11 0.82 2.26 2.70(3) 113.9 .

_refine_diff_density_max         1.254
_refine_diff_density_min         -0.793
_refine_diff_density_rms         0.132



####################################################################### 
# 
# 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_NYS-YS-S-31-GD-100K
_database_code_depnum_ccdc_archive 'CCDC 2054342'
loop_
_audit_author_name
_audit_author_address
'complex '
;Frank cluster
China
;
_audit_update_record             
;
2021-01-07 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;
_audit_creation_date             2020-10-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C82 H80 Gd4 N4 O24, 2(C2 H6 O)'
_chemical_formula_sum            'C86 H92 Gd4 N4 O26'
_chemical_formula_weight         2226.63
_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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.89930(10)
_cell_length_b                   14.5536(2)
_cell_length_c                   14.7744(2)
_cell_angle_alpha                112.7460(10)
_cell_angle_beta                 102.1520(10)
_cell_angle_gamma                99.4760(10)
_cell_volume                     2032.69(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    27118
_cell_measurement_temperature    101(2)
_cell_measurement_theta_max      29.5530
_cell_measurement_theta_min      1.6660
_shelx_estimated_absorpt_T_max   0.713
_shelx_estimated_absorpt_T_min   0.418
_exptl_absorpt_coefficient_mu    3.304
_exptl_absorpt_correction_T_max  0.695
_exptl_absorpt_correction_T_min  0.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.64a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_av_unetI/netI     0.0258
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40949
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.567
_diffrn_ambient_temperature      101.15
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'ROD, Synergy Custom DW system, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Rotating-anode X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6490
_reflns_number_total             7162
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.64a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'olex2.refine (Bourhis et al., 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         1.396
_refine_diff_density_min         -1.162
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7162
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0241
_refine_ls_restrained_S_all      1.046
_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)+(0.0241P)²+4.4853P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0554
_refine_ls_wR_factor_ref         0.0574
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C38-C39
 1.52 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
Uanis(C39) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C38) = Uanis(C39)
4.a Riding coordinates:
 O12(H121), O11(H111), O13(H13F)
4.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C38(H38A,H38B), C40(H40A,H40B), C42(H42A,H42B)
4.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C7(H7), C8(H8A), C11(H11), C17(H17), C18(H18),
  C20(H20), C21(H21), C22(H22), C23(H23), C26(H26), C28(H28), C29(H29),
 C31(H31), C32(H32), C33(H33), C34(H34), C37(H37)
4.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C39(H39A,H39B,H39C), C41(H41A,H41B,H41C), C43(H43A,H43B,
 H43C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.61251(2) 0.57244(2) 0.61543(2) 0.01309(5) Uani 1 1 d . . . . .
Gd2 Gd 0.57013(2) 0.28963(2) 0.50394(2) 0.01549(5) Uani 1 1 d . . . . .
O1 O 0.7415(2) 0.66941(18) 0.77620(17) 0.0204(5) Uani 1 1 d . . . . .
C1 C 0.7464(4) 0.6952(3) 0.8720(3) 0.0199(8) Uani 1 1 d . . . . .
C2 C 0.8675(4) 0.7584(3) 0.9493(3) 0.0225(8) Uani 1 1 d . . . . .
H2 H 0.9385 0.7832 0.9293 0.027 Uiso 1 1 calc R . . . .
C3 C 0.8834(4) 0.7836(3) 1.0500(3) 0.0235(8) Uani 1 1 d . . . . .
H3 H 0.9656 0.8250 1.0992 0.028 Uiso 1 1 calc R . . . .
C4 C 0.7790(4) 0.7493(3) 1.0841(3) 0.0221(8) Uani 1 1 d . . . . .
C5 C 0.7987(4) 0.7744(3) 1.1897(3) 0.0250(8) Uani 1 1 d . . . . .
H5 H 0.8812 0.8159 1.2382 0.030 Uiso 1 1 calc R . . . .
C6 C 0.7012(4) 0.7400(3) 1.2230(3) 0.0290(9) Uani 1 1 d . . . . .
H6 H 0.7156 0.7572 1.2940 0.035 Uiso 1 1 calc R . . . .
C7 C 0.5797(4) 0.6791(3) 1.1514(3) 0.0296(9) Uani 1 1 d . . . . .
H7 H 0.5116 0.6549 1.1744 0.035 Uiso 1 1 calc R . . . .
C8 C 0.5573(4) 0.6535(3) 1.0479(3) 0.0245(8) Uani 1 1 d . . . . .
H8A H 0.4740 0.6117 1.0009 0.029 Uiso 1 1 calc R . . . .
C9 C 0.6563(4) 0.6884(3) 1.0105(3) 0.0206(8) Uani 1 1 d . . . . .
C10 C 0.6392(3) 0.6622(3) 0.9026(3) 0.0194(7) Uani 1 1 d . . . . .
C11 C 0.5131(3) 0.6038(3) 0.8278(3) 0.0204(8) Uani 1 1 d . . . . .
H11 H 0.4442 0.5890 0.8544 0.024 Uiso 1 1 calc R . . . .
N1 N 0.4830(3) 0.5692(2) 0.7292(2) 0.0186(6) Uani 1 1 d . . . . .
C12 C 0.3463(3) 0.5107(3) 0.6642(3) 0.0193(7) Uani 1 1 d . . . . .
C13 C 0.2475(3) 0.5041(3) 0.7220(3) 0.0226(8) Uani 1 1 d . . . . .
H13A H 0.2695 0.4651 0.7614 0.034 Uiso 1 1 calc GR . . . .
H13B H 0.1601 0.4688 0.6727 0.034 Uiso 1 1 calc GR . . . .
H13C H 0.2495 0.5741 0.7691 0.034 Uiso 1 1 calc GR . . . .
C14 C 0.3044(3) 0.5651(3) 0.5975(3) 0.0202(8) Uani 1 1 d . . . . .
H14A H 0.2141 0.5274 0.5520 0.024 Uiso 1 1 calc R . . . .
H14B H 0.3045 0.6362 0.6426 0.024 Uiso 1 1 calc R . . . .
O2 O 0.3878(2) 0.57049(18) 0.53586(17) 0.0192(5) Uani 1 1 d . . . . .
C15 C 0.3520(4) 0.4007(3) 0.5989(3) 0.0205(8) Uani 1 1 d . . . . .
H15A H 0.3846 0.3700 0.6453 0.025 Uiso 1 1 calc R . . . .
H15B H 0.2627 0.3575 0.5551 0.025 Uiso 1 1 calc R . . . .
O3 O 0.4343(2) 0.39845(18) 0.53472(17) 0.0189(5) Uani 1 1 d . . . . .
O4 O 0.6053(3) 0.15326(19) 0.38474(18) 0.0262(6) Uani 1 1 d . . . . .
C16 C 0.5582(4) 0.0876(3) 0.2891(3) 0.0217(8) Uani 1 1 d . . . . .
C17 C 0.6233(4) 0.0095(3) 0.2501(3) 0.0271(9) Uani 1 1 d . . . . .
H17 H 0.6989 0.0083 0.2949 0.033 Uiso 1 1 calc R . . . .
C18 C 0.5792(4) -0.0622(3) 0.1511(3) 0.0263(8) Uani 1 1 d . . . . .
H18 H 0.6255 -0.1122 0.1277 0.032 Uiso 1 1 calc R . . . .
C19 C 0.4649(4) -0.0656(3) 0.0801(3) 0.0226(8) Uani 1 1 d . . . . .
C20 C 0.4191(4) -0.1433(3) -0.0218(3) 0.0267(8) Uani 1 1 d . . . . .
H20 H 0.4671 -0.1921 -0.0442 0.032 Uiso 1 1 calc R . . . .
C21 C 0.3069(4) -0.1501(3) -0.0894(3) 0.0268(9) Uani 1 1 d . . . . .
H21 H 0.2765 -0.2036 -0.1578 0.032 Uiso 1 1 calc R . . . .
C22 C 0.2378(4) -0.0772(3) -0.0561(3) 0.0279(9) Uani 1 1 d . . . . .
H22 H 0.1595 -0.0816 -0.1024 0.033 Uiso 1 1 calc R . . . .
C23 C 0.2810(4) 0.0010(3) 0.0427(3) 0.0248(8) Uani 1 1 d . . . . .
H23 H 0.2321 0.0495 0.0632 0.030 Uiso 1 1 calc R . . . .
C24 C 0.3970(4) 0.0104(3) 0.1143(3) 0.0214(8) Uani 1 1 d . . . . .
C25 C 0.4478(4) 0.0908(3) 0.2204(3) 0.0210(8) Uani 1 1 d . . . . .
C26 C 0.3948(4) 0.1755(3) 0.2493(3) 0.0224(8) Uani 1 1 d . . . . .
H26 H 0.3284 0.1765 0.1967 0.027 Uiso 1 1 calc R . . . .
O5 O 0.4258(2) 0.25144(18) 0.33817(18) 0.0226(5) Uani 1 1 d . . . . .
O6 O 0.6235(3) 0.23181(19) 0.62370(19) 0.0268(6) Uani 1 1 d . . . . .
C27 C 0.6799(4) 0.2642(3) 0.7201(3) 0.0236(8) Uani 1 1 d . . . . .
C28 C 0.6940(4) 0.1892(3) 0.7592(3) 0.0306(9) Uani 1 1 d . . . . .
H28 H 0.6600 0.1176 0.7135 0.037 Uiso 1 1 calc R . . . .
C29 C 0.7546(4) 0.2178(3) 0.8598(3) 0.0283(9) Uani 1 1 d . . . . .
H29 H 0.7643 0.1656 0.8821 0.034 Uiso 1 1 calc R . . . .
C30 C 0.8044(4) 0.3240(3) 0.9332(3) 0.0260(8) Uani 1 1 d . . . . .
C31 C 0.8646(4) 0.3511(3) 1.0376(3) 0.0285(9) Uani 1 1 d . . . . .
H31 H 0.8732 0.2981 1.0589 0.034 Uiso 1 1 calc R . . . .
C32 C 0.9109(4) 0.4526(3) 1.1090(3) 0.0273(9) Uani 1 1 d . . . . .
H32 H 0.9545 0.4701 1.1787 0.033 Uiso 1 1 calc R . . . .
C33 C 0.8934(4) 0.5303(3) 1.0780(3) 0.0265(8) Uani 1 1 d . . . . .
H33 H 0.9222 0.6007 1.1275 0.032 Uiso 1 1 calc R . . . .
C34 C 0.8344(4) 0.5053(3) 0.9758(3) 0.0242(8) Uani 1 1 d . . . . .
H34 H 0.8227 0.5591 0.9564 0.029 Uiso 1 1 calc R . . . .
C35 C 0.7913(3) 0.4016(3) 0.8998(3) 0.0217(8) Uani 1 1 d . . . . .
C36 C 0.7324(3) 0.3719(3) 0.7906(3) 0.0210(8) Uani 1 1 d . . . . .
C37 C 0.7304(3) 0.4488(3) 0.7562(3) 0.0200(8) Uani 1 1 d . . . . .
H37 H 0.7775 0.5174 0.8055 0.024 Uiso 1 1 calc R . . . .
O7 O 0.6731(2) 0.43797(18) 0.66680(17) 0.0200(5) Uani 1 1 d . . . . .
N2 N 0.9341(3) 0.6300(2) 0.6645(2) 0.0238(7) Uani 1 1 d . . . . .
O8 O 0.8294(2) 0.6339(2) 0.60722(18) 0.0231(6) Uani 1 1 d . . . . .
O9 O 1.0234(3) 0.7088(2) 0.7168(2) 0.0368(7) Uani 1 1 d . . . . .
O10 O 0.9404(3) 0.5447(2) 0.6629(2) 0.0316(6) Uani 1 1 d . . . . .
O12 O 0.3729(3) 0.1722(2) 0.4840(2) 0.0318(6) Uani 1 1 d . . . . .
H121 H 0.2944 0.1735 0.4534 0.048 Uiso 1 1 d R . . . .
C38 C 0.3643(9) 0.0710(5) 0.4686(7) 0.1048(19) Uani 1 1 d D . . . .
H38A H 0.4540 0.0645 0.4880 0.126 Uiso 1 1 calc R . . . .
H38B H 0.3245 0.0254 0.3941 0.126 Uiso 1 1 calc R . . . .
C39 C 0.2922(8) 0.0331(5) 0.5226(7) 0.1048(19) Uani 1 1 d D U . . .
H39A H 0.1989 0.0214 0.4917 0.157 Uiso 1 1 calc GR . . . .
H39B H 0.3189 0.0840 0.5949 0.157 Uiso 1 1 calc GR . . . .
H39C H 0.3092 -0.0323 0.5185 0.157 Uiso 1 1 calc GR . . . .
O11 O 0.8043(2) 0.33579(19) 0.53492(19) 0.0247(6) Uani 1 1 d . . . . .
H111 H 0.8435 0.4014 0.5733 0.037 Uiso 1 1 d R . . . .
C40 C 0.9012(4) 0.2820(3) 0.5124(3) 0.0294(9) Uani 1 1 d . . . . .
H40A H 0.9717 0.3260 0.5025 0.035 Uiso 1 1 calc R . . . .
H40B H 0.8613 0.2178 0.4475 0.035 Uiso 1 1 calc R . . . .
C41 C 0.9586(4) 0.2547(4) 0.5976(4) 0.0428(11) Uani 1 1 d . . . . .
H41A H 1.0227 0.2167 0.5791 0.064 Uiso 1 1 calc GR . . . .
H41B H 0.8890 0.2114 0.6078 0.064 Uiso 1 1 calc GR . . . .
H41C H 1.0014 0.3184 0.6614 0.064 Uiso 1 1 calc GR . . . .
O13 O 0.1281(3) 0.1731(2) 0.3976(2) 0.0434(8) Uani 1 1 d . . . . .
H13F H 0.1083 0.2294 0.4038 0.065 Uiso 1 1 d R . . . .
C42 C 0.0312(5) 0.0872(4) 0.3105(4) 0.0498(12) Uani 1 1 d . . . . .
H42A H -0.0520 0.1056 0.2971 0.060 Uiso 1 1 calc R . . . .
H42B H 0.0156 0.0262 0.3253 0.060 Uiso 1 1 calc R . . . .
C43 C 0.0775(5) 0.0624(4) 0.2204(4) 0.0541(13) Uani 1 1 d . . . . .
H43A H 0.0099 0.0069 0.1602 0.081 Uiso 1 1 calc GR . . . .
H43B H 0.1566 0.0395 0.2323 0.081 Uiso 1 1 calc GR . . . .
H43C H 0.0972 0.1240 0.2083 0.081 Uiso 1 1 calc GR . . . .


_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 Gd1 3.3629(3) 2_666 ?
Gd1 Gd2 3.6985(2) 2_666 ?
Gd1 Gd2 3.6984(2) . ?
Gd1 O1 2.227(2) . ?
Gd1 N1 2.420(3) . ?
Gd1 O2 2.392(2) 2_666 ?
Gd1 O2 2.474(2) . ?
Gd1 O3 2.384(2) 2_666 ?
Gd1 O3 2.584(2) . ?
Gd1 O5 2.516(2) 2_666 ?
Gd1 O7 2.491(2) . ?
Gd1 O8 2.431(2) . ?
Gd2 Gd1 3.6984(2) 2_666 ?
Gd2 O2 2.331(2) 2_666 ?
Gd2 O3 2.325(2) . ?
Gd2 O4 2.240(2) . ?
Gd2 O5 2.412(2) . ?
Gd2 O6 2.249(2) . ?
Gd2 O7 2.400(2) . ?
Gd2 O12 2.401(3) . ?
Gd2 O11 2.425(2) . ?
O1 C1 1.303(4) . ?
C1 C2 1.430(5) . ?
C1 C10 1.416(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.352(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.430(5) . ?
C4 C5 1.417(5) . ?
C4 C9 1.417(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.362(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.398(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.382(5) . ?
C8 H8A 0.9500 . ?
C8 C9 1.420(5) . ?
C9 C10 1.451(5) . ?
C10 C11 1.443(5) . ?
C11 H11 0.9500 . ?
C11 N1 1.288(4) . ?
N1 C12 1.488(4) . ?
C12 C13 1.522(5) . ?
C12 C14 1.529(5) . ?
C12 C15 1.537(5) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 O2 1.429(4) . ?
O2 Gd1 2.392(2) 2_666 ?
O2 Gd2 2.331(2) 2_666 ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 O3 1.432(4) . ?
O3 Gd1 2.384(2) 2_666 ?
O4 C16 1.289(4) . ?
C16 C17 1.435(5) . ?
C16 C25 1.422(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.349(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.430(5) . ?
C19 C20 1.405(5) . ?
C19 C24 1.422(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.368(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.397(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.377(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.415(5) . ?
C24 C25 1.462(5) . ?
C25 C26 1.403(5) . ?
C26 H26 0.9500 . ?
C26 O5 1.276(4) . ?
O5 Gd1 2.515(2) 2_666 ?
O6 C27 1.283(4) . ?
C27 C28 1.434(5) . ?
C27 C36 1.435(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.354(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.428(5) . ?
C30 C31 1.408(5) . ?
C30 C35 1.412(5) . ?
C31 H31 0.9500 . ?
C31 C32 1.369(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.400(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.413(5) . ?
C35 C36 1.461(5) . ?
C36 C37 1.398(5) . ?
C37 H37 0.9500 . ?
C37 O7 1.273(4) . ?
N2 O8 1.294(4) . ?
N2 O9 1.221(4) . ?
N2 O10 1.245(4) . ?
O12 H121 0.8856 . ?
O12 C38 1.384(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.421(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O11 H111 0.8720 . ?
O11 C40 1.435(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.506(6) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
O13 H13F 0.8575 . ?
O13 C42 1.443(5) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.459(7) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Gd1 Gd1 Gd2 62.958(5) 2_666 . ?
Gd1 Gd1 Gd2 62.959(6) 2_666 2_666 ?
Gd2 Gd1 Gd2 125.917(5) . 2_666 ?
O1 Gd1 Gd1 173.10(6) . 2_666 ?
O1 Gd1 Gd2 118.37(6) . . ?
O1 Gd1 Gd2 115.31(6) . 2_666 ?
O1 Gd1 N1 72.56(9) . . ?
O1 Gd1 O2 138.24(8) . 2_666 ?
O1 Gd1 O2 128.91(8) . . ?
O1 Gd1 O3 133.23(8) . 2_666 ?
O1 Gd1 O3 131.32(8) . . ?
O1 Gd1 O5 75.10(8) . 2_666 ?
O1 Gd1 O7 78.59(8) . . ?
O1 Gd1 O8 72.37(8) . . ?
N1 Gd1 Gd1 100.76(7) . 2_666 ?
N1 Gd1 Gd2 93.62(7) . . ?
N1 Gd1 Gd2 96.12(7) . 2_666 ?
N1 Gd1 O2 70.78(9) . . ?
N1 Gd1 O3 69.32(8) . . ?
N1 Gd1 O5 81.39(9) . 2_666 ?
N1 Gd1 O7 77.91(9) . . ?
N1 Gd1 O8 144.86(9) . . ?
O2 Gd1 Gd1 47.31(6) 2_666 2_666 ?
O2 Gd1 Gd1 45.29(5) . 2_666 ?
O2 Gd1 Gd2 38.27(5) . 2_666 ?
O2 Gd1 Gd2 98.36(5) . . ?
O2 Gd1 Gd2 99.96(6) 2_666 2_666 ?
O2 Gd1 Gd2 37.87(6) 2_666 . ?
O2 Gd1 N1 127.07(9) 2_666 . ?
O2 Gd1 O2 92.59(7) 2_666 . ?
O2 Gd1 O3 62.61(7) . . ?
O2 Gd1 O3 58.71(7) 2_666 . ?
O2 Gd1 O5 65.33(8) . 2_666 ?
O2 Gd1 O5 137.46(8) 2_666 2_666 ?
O2 Gd1 O7 72.13(8) 2_666 . ?
O2 Gd1 O7 125.37(8) . . ?
O2 Gd1 O8 80.09(8) 2_666 . ?
O3 Gd1 Gd1 44.93(5) . 2_666 ?
O3 Gd1 Gd1 49.95(6) 2_666 2_666 ?
O3 Gd1 Gd2 38.53(5) . . ?
O3 Gd1 Gd2 101.92(6) 2_666 . ?
O3 Gd1 Gd2 97.96(5) . 2_666 ?
O3 Gd1 Gd2 37.67(5) 2_666 2_666 ?
O3 Gd1 N1 130.25(9) 2_666 . ?
O3 Gd1 O2 60.40(8) 2_666 . ?
O3 Gd1 O2 66.82(8) 2_666 2_666 ?
O3 Gd1 O3 94.89(7) 2_666 . ?
O3 Gd1 O5 70.64(8) 2_666 2_666 ?
O3 Gd1 O7 138.88(8) 2_666 . ?
O3 Gd1 O8 77.76(8) 2_666 . ?
O5 Gd1 Gd1 102.53(6) 2_666 2_666 ?
O5 Gd1 Gd2 40.32(5) 2_666 2_666 ?
O5 Gd1 Gd2 163.68(6) 2_666 . ?
O5 Gd1 O3 126.03(8) 2_666 . ?
O7 Gd1 Gd1 101.98(5) . 2_666 ?
O7 Gd1 Gd2 39.95(5) . . ?
O7 Gd1 Gd2 162.82(6) . 2_666 ?
O7 Gd1 O3 64.87(8) . . ?
O7 Gd1 O5 150.37(7) . 2_666 ?
O8 Gd1 Gd1 114.36(6) . 2_666 ?
O8 Gd1 Gd2 100.60(6) . 2_666 ?
O8 Gd1 Gd2 101.02(6) . . ?
O8 Gd1 O2 136.64(8) . . ?
O8 Gd1 O3 137.10(8) . . ?
O8 Gd1 O5 91.71(8) . 2_666 ?
O8 Gd1 O7 93.13(8) . . ?
Gd1 Gd2 Gd1 54.084(5) 2_666 . ?
O2 Gd2 Gd1 41.11(6) 2_666 2_666 ?
O2 Gd2 Gd1 39.05(5) 2_666 . ?
O2 Gd2 O5 69.17(8) 2_666 . ?
O2 Gd2 O7 74.87(8) 2_666 . ?
O2 Gd2 O12 133.29(9) 2_666 . ?
O2 Gd2 O11 75.37(8) 2_666 . ?
O3 Gd2 Gd1 43.82(6) . . ?
O3 Gd2 Gd1 38.81(5) . 2_666 ?
O3 Gd2 O2 63.37(8) . 2_666 ?
O3 Gd2 O5 73.48(8) . . ?
O3 Gd2 O7 70.37(8) . . ?
O3 Gd2 O12 78.84(9) . . ?
O3 Gd2 O11 128.48(8) . . ?
O4 Gd2 Gd1 111.23(6) . 2_666 ?
O4 Gd2 Gd1 146.34(7) . . ?
O4 Gd2 O2 108.47(9) . 2_666 ?
O4 Gd2 O3 144.75(9) . . ?
O4 Gd2 O5 71.77(8) . . ?
O4 Gd2 O6 91.39(9) . . ?
O4 Gd2 O7 143.52(9) . . ?
O4 Gd2 O12 86.48(9) . . ?
O4 Gd2 O11 75.63(9) . . ?
O5 Gd2 Gd1 95.82(6) . . ?
O5 Gd2 Gd1 42.43(6) . 2_666 ?
O5 Gd2 O11 119.72(8) . . ?
O6 Gd2 Gd1 153.24(7) . 2_666 ?
O6 Gd2 Gd1 113.11(6) . . ?
O6 Gd2 O2 145.15(9) . 2_666 ?
O6 Gd2 O3 114.72(9) . . ?
O6 Gd2 O5 145.61(9) . . ?
O6 Gd2 O7 72.36(8) . . ?
O6 Gd2 O12 74.51(9) . . ?
O6 Gd2 O11 82.61(9) . . ?
O7 Gd2 Gd1 41.80(6) . . ?
O7 Gd2 Gd1 95.03(6) . 2_666 ?
O7 Gd2 O5 137.38(8) . . ?
O7 Gd2 O12 118.39(9) . . ?
O7 Gd2 O11 70.13(8) . . ?
O12 Gd2 Gd1 121.17(6) . . ?
O12 Gd2 Gd1 92.19(7) . 2_666 ?
O12 Gd2 O5 74.71(9) . . ?
O12 Gd2 O11 150.55(9) . . ?
O11 Gd2 Gd1 115.92(6) . 2_666 ?
O11 Gd2 Gd1 84.68(6) . . ?
C1 O1 Gd1 142.6(2) . . ?
O1 C1 C2 117.7(3) . . ?
O1 C1 C10 123.3(3) . . ?
C10 C1 C2 119.0(3) . . ?
C1 C2 H2 119.2 . . ?
C3 C2 C1 121.6(3) . . ?
C3 C2 H2 119.2 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.3(3) . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 120.5(3) . . ?
C5 C4 C9 120.4(3) . . ?
C9 C4 C3 119.1(3) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 C4 121.1(4) . . ?
C6 C5 H5 119.4 . . ?
C5 C6 H6 120.4 . . ?
C5 C6 C7 119.3(3) . . ?
C7 C6 H6 120.4 . . ?
C6 C7 H7 119.5 . . ?
C8 C7 C6 121.1(4) . . ?
C8 C7 H7 119.5 . . ?
C7 C8 H8A 119.4 . . ?
C7 C8 C9 121.2(4) . . ?
C9 C8 H8A 119.4 . . ?
C4 C9 C8 116.9(3) . . ?
C4 C9 C10 119.4(3) . . ?
C8 C9 C10 123.7(3) . . ?
C1 C10 C9 119.5(3) . . ?
C1 C10 C11 120.8(3) . . ?
C11 C10 C9 119.7(3) . . ?
C10 C11 H11 116.1 . . ?
N1 C11 C10 127.7(3) . . ?
N1 C11 H11 116.1 . . ?
C11 N1 Gd1 132.3(2) . . ?
C11 N1 C12 120.0(3) . . ?
C12 N1 Gd1 107.71(19) . . ?
N1 C12 C13 115.8(3) . . ?
N1 C12 C14 106.6(3) . . ?
N1 C12 C15 105.5(3) . . ?
C13 C12 C14 108.3(3) . . ?
C13 C12 C15 108.8(3) . . ?
C14 C12 C15 111.7(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.1 . . ?
C12 C14 H14B 109.1 . . ?
H14A C14 H14B 107.8 . . ?
O2 C14 C12 112.6(3) . . ?
O2 C14 H14A 109.1 . . ?
O2 C14 H14B 109.1 . . ?
Gd1 O2 Gd1 87.41(7) 2_666 . ?
Gd2 O2 Gd1 103.08(8) 2_666 2_666 ?
Gd2 O2 Gd1 100.61(9) 2_666 . ?
C14 O2 Gd1 112.28(19) . . ?
C14 O2 Gd1 124.6(2) . 2_666 ?
C14 O2 Gd2 121.44(19) . 2_666 ?
C12 C15 H15A 109.0 . . ?
C12 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
O3 C15 C12 112.8(3) . . ?
O3 C15 H15A 109.0 . . ?
O3 C15 H15B 109.0 . . ?
Gd1 O3 Gd1 85.11(7) 2_666 . ?
Gd2 O3 Gd1 97.64(8) . . ?
Gd2 O3 Gd1 103.52(8) . 2_666 ?
C15 O3 Gd1 110.11(18) . . ?
C15 O3 Gd1 126.1(2) . 2_666 ?
C15 O3 Gd2 123.7(2) . . ?
C16 O4 Gd2 141.8(2) . . ?
O4 C16 C17 118.0(3) . . ?
O4 C16 C25 123.2(3) . . ?
C25 C16 C17 118.8(3) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 C16 121.3(3) . . ?
C18 C17 H17 119.4 . . ?
C17 C18 H18 118.9 . . ?
C17 C18 C19 122.1(3) . . ?
C19 C18 H18 118.9 . . ?
C20 C19 C18 120.8(3) . . ?
C20 C19 C24 120.2(3) . . ?
C24 C19 C18 119.0(3) . . ?
C19 C20 H20 119.3 . . ?
C21 C20 C19 121.5(4) . . ?
C21 C20 H20 119.3 . . ?
C20 C21 H21 120.6 . . ?
C20 C21 C22 118.8(3) . . ?
C22 C21 H21 120.6 . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.3(3) . . ?
C24 C23 H23 119.3 . . ?
C19 C24 C25 118.9(3) . . ?
C23 C24 C19 116.9(3) . . ?
C23 C24 C25 124.2(3) . . ?
C16 C25 C24 119.7(3) . . ?
C26 C25 C16 121.1(3) . . ?
C26 C25 C24 118.9(3) . . ?
C25 C26 H26 116.3 . . ?
O5 C26 C25 127.3(3) . . ?
O5 C26 H26 116.3 . . ?
Gd2 O5 Gd1 97.24(8) . 2_666 ?
C26 O5 Gd1 128.5(2) . 2_666 ?
C26 O5 Gd2 133.2(2) . . ?
C27 O6 Gd2 141.5(2) . . ?
O6 C27 C28 118.4(3) . . ?
O6 C27 C36 123.4(3) . . ?
C28 C27 C36 118.2(3) . . ?
C27 C28 H28 119.2 . . ?
C29 C28 C27 121.6(4) . . ?
C29 C28 H28 119.2 . . ?
C28 C29 H29 119.0 . . ?
C28 C29 C30 122.0(4) . . ?
C30 C29 H29 119.0 . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 C35 120.4(4) . . ?
C35 C30 C29 119.0(3) . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(4) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.1(4) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 119.7 . . ?
C34 C33 C32 120.6(4) . . ?
C34 C33 H33 119.7 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.4(4) . . ?
C35 C34 H34 119.3 . . ?
C30 C35 C34 117.2(3) . . ?
C30 C35 C36 119.5(3) . . ?
C34 C35 C36 123.2(3) . . ?
C27 C36 C35 119.5(3) . . ?
C37 C36 C27 121.0(3) . . ?
C37 C36 C35 119.5(3) . . ?
C36 C37 H37 116.1 . . ?
O7 C37 C36 127.9(3) . . ?
O7 C37 H37 116.1 . . ?
Gd2 O7 Gd1 98.24(8) . . ?
C37 O7 Gd1 128.2(2) . . ?
C37 O7 Gd2 133.2(2) . . ?
O9 N2 O8 119.4(3) . . ?
O9 N2 O10 122.4(3) . . ?
O10 N2 O8 118.2(3) . . ?
N2 O8 Gd1 123.0(2) . . ?
Gd2 O12 H121 122.8 . . ?
C38 O12 Gd2 123.0(4) . . ?
C38 O12 H121 106.9 . . ?
O12 C38 H38A 108.1 . . ?
O12 C38 H38B 108.1 . . ?
O12 C38 C39 116.9(6) . . ?
H38A C38 H38B 107.3 . . ?
C39 C38 H38A 108.1 . . ?
C39 C38 H38B 108.1 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Gd2 O11 H111 114.6 . . ?
C40 O11 Gd2 136.7(2) . . ?
C40 O11 H111 108.5 . . ?
O11 C40 H40A 109.3 . . ?
O11 C40 H40B 109.3 . . ?
O11 C40 C41 111.6(3) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C42 O13 H13F 109.0 . . ?
O13 C42 H42A 109.9 . . ?
O13 C42 H42B 109.9 . . ?
O13 C42 C43 109.2(4) . . ?
H42A C42 H42B 108.3 . . ?
C43 C42 H42A 109.9 . . ?
C43 C42 H42B 109.9 . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 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
C14 H14A O8 0.99 2.48 3.105(4) 120.5 2_666
C15 H15B O8 0.99 2.46 3.065(4) 119.2 2_666
C26 H26 O1 0.95 2.40 2.994(4) 120.3 2_666
C37 H37 O1 0.95 2.49 3.088(4) 121.1 .
O12 H121 O13 0.89 1.83 2.709(4) 175.4 .
C38 H38A O6 0.99 2.56 3.108(10) 114.9 .
O11 H111 O10 0.87 1.94 2.813(4) 176.1 .
C40 H40B O4 0.99 2.63 3.192(5) 116.3 .
O13 H13F N2 0.86 2.67 3.454(4) 152.5 2_666
O13 H13F O8 0.86 2.07 2.802(4) 142.4 2_666
O13 H13F O9 0.86 2.58 3.247(4) 136.0 2_666

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 C2 174.1(2) . . . . ?
Gd1 O1 C1 C10 -4.6(6) . . . . ?
Gd1 N1 C12 C13 -177.3(2) . . . . ?
Gd1 N1 C12 C14 -56.7(3) . . . . ?
Gd1 N1 C12 C15 62.2(3) . . . . ?
Gd2 O4 C16 C17 -178.9(3) . . . . ?
Gd2 O4 C16 C25 3.0(6) . . . . ?
Gd2 O6 C27 C28 -177.0(3) . . . . ?
Gd2 O6 C27 C36 1.5(6) . . . . ?
Gd2 O12 C38 C39 138.6(7) . . . . ?
Gd2 O11 C40 C41 -90.8(4) . . . . ?
O1 C1 C2 C3 -176.0(3) . . . . ?
O1 C1 C10 C9 175.5(3) . . . . ?
O1 C1 C10 C11 -5.1(5) . . . . ?
C1 C2 C3 C4 -0.8(5) . . . . ?
C1 C10 C11 N1 4.9(6) . . . . ?
C2 C1 C10 C9 -3.2(5) . . . . ?
C2 C1 C10 C11 176.2(3) . . . . ?
C2 C3 C4 C5 178.4(3) . . . . ?
C2 C3 C4 C9 -0.5(5) . . . . ?
C3 C4 C5 C6 -178.2(3) . . . . ?
C3 C4 C9 C8 178.0(3) . . . . ?
C3 C4 C9 C10 0.0(5) . . . . ?
C4 C5 C6 C7 -0.1(6) . . . . ?
C4 C9 C10 C1 1.9(5) . . . . ?
C4 C9 C10 C11 -177.5(3) . . . . ?
C5 C4 C9 C8 -0.9(5) . . . . ?
C5 C4 C9 C10 -178.9(3) . . . . ?
C5 C6 C7 C8 -0.1(6) . . . . ?
C6 C7 C8 C9 -0.3(6) . . . . ?
C7 C8 C9 C4 0.7(5) . . . . ?
C7 C8 C9 C10 178.6(3) . . . . ?
C8 C9 C10 C1 -175.9(3) . . . . ?
C8 C9 C10 C11 4.7(5) . . . . ?
C9 C4 C5 C6 0.6(5) . . . . ?
C9 C10 C11 N1 -175.7(3) . . . . ?
C10 C1 C2 C3 2.7(5) . . . . ?
C10 C11 N1 Gd1 3.7(5) . . . . ?
C10 C11 N1 C12 -179.5(3) . . . . ?
C11 N1 C12 C13 5.2(5) . . . . ?
C11 N1 C12 C14 125.8(3) . . . . ?
C11 N1 C12 C15 -115.3(3) . . . . ?
N1 C12 C14 O2 57.7(3) . . . . ?
N1 C12 C15 O3 -60.2(3) . . . . ?
C12 C14 O2 Gd1 74.9(3) . . . 2_666 ?
C12 C14 O2 Gd1 -28.0(3) . . . . ?
C12 C14 O2 Gd2 -147.0(2) . . . 2_666 ?
C12 C15 O3 Gd1 26.8(3) . . . . ?
C12 C15 O3 Gd1 -72.1(3) . . . 2_666 ?
C12 C15 O3 Gd2 141.3(2) . . . . ?
C13 C12 C14 O2 -177.0(3) . . . . ?
C13 C12 C15 O3 174.9(3) . . . . ?
C14 C12 C15 O3 55.3(4) . . . . ?
C15 C12 C14 O2 -57.1(4) . . . . ?
O4 C16 C17 C18 179.6(4) . . . . ?
O4 C16 C25 C24 -177.2(3) . . . . ?
O4 C16 C25 C26 9.5(6) . . . . ?
C16 C17 C18 C19 -0.9(6) . . . . ?
C16 C25 C26 O5 -7.7(6) . . . . ?
C17 C16 C25 C24 4.8(5) . . . . ?
C17 C16 C25 C26 -168.5(4) . . . . ?
C17 C18 C19 C20 -178.0(4) . . . . ?
C17 C18 C19 C24 1.3(6) . . . . ?
C18 C19 C20 C21 177.2(4) . . . . ?
C18 C19 C24 C23 -177.1(3) . . . . ?
C18 C19 C24 C25 1.3(5) . . . . ?
C19 C20 C21 C22 0.7(6) . . . . ?
C19 C24 C25 C16 -4.3(5) . . . . ?
C19 C24 C25 C26 169.1(3) . . . . ?
C20 C19 C24 C23 2.3(5) . . . . ?
C20 C19 C24 C25 -179.4(3) . . . . ?
C20 C21 C22 C23 0.4(6) . . . . ?
C21 C22 C23 C24 -0.1(6) . . . . ?
C22 C23 C24 C19 -1.2(6) . . . . ?
C22 C23 C24 C25 -179.4(4) . . . . ?
C23 C24 C25 C16 173.9(4) . . . . ?
C23 C24 C25 C26 -12.7(6) . . . . ?
C24 C19 C20 C21 -2.1(6) . . . . ?
C24 C25 C26 O5 178.9(3) . . . . ?
C25 C16 C17 C18 -2.2(6) . . . . ?
C25 C26 O5 Gd1 159.9(3) . . . 2_666 ?
C25 C26 O5 Gd2 -5.4(6) . . . . ?
O6 C27 C28 C29 178.7(4) . . . . ?
O6 C27 C36 C35 178.1(3) . . . . ?
O6 C27 C36 C37 -3.2(6) . . . . ?
C27 C28 C29 C30 2.0(6) . . . . ?
C27 C36 C37 O7 8.4(6) . . . . ?
C28 C27 C36 C35 -3.4(5) . . . . ?
C28 C27 C36 C37 175.3(3) . . . . ?
C28 C29 C30 C31 178.7(4) . . . . ?
C28 C29 C30 C35 -0.7(6) . . . . ?
C29 C30 C31 C32 -179.0(4) . . . . ?
C29 C30 C35 C34 176.1(3) . . . . ?
C29 C30 C35 C36 -2.6(5) . . . . ?
C30 C31 C32 C33 2.5(6) . . . . ?
C30 C35 C36 C27 4.7(5) . . . . ?
C30 C35 C36 C37 -174.1(3) . . . . ?
C31 C30 C35 C34 -3.3(5) . . . . ?
C31 C30 C35 C36 178.0(3) . . . . ?
C31 C32 C33 C34 -2.4(6) . . . . ?
C32 C33 C34 C35 -0.6(6) . . . . ?
C33 C34 C35 C30 3.4(5) . . . . ?
C33 C34 C35 C36 -178.0(3) . . . . ?
C34 C35 C36 C27 -174.0(3) . . . . ?
C34 C35 C36 C37 7.3(5) . . . . ?
C35 C30 C31 C32 0.4(6) . . . . ?
C35 C36 C37 O7 -172.8(3) . . . . ?
C36 C27 C28 C29 0.2(6) . . . . ?
C36 C37 O7 Gd1 160.4(3) . . . . ?
C36 C37 O7 Gd2 -11.5(5) . . . . ?
O9 N2 O8 Gd1 -126.1(3) . . . . ?
O10 N2 O8 Gd1 54.9(4) . . . . ?

_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_20201210-CZL-YS-Gd4
_database_code_depnum_ccdc_archive 'CCDC 2054343'
loop_
_audit_author_name
_audit_author_address
'complex '
;Frank cluster
China
;
_audit_update_record             
;
2021-01-07 deposited with the CCDC.	2021-01-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H80 Gd4 N6 O19, C2 H6 O, C2 H3 N, 3(H2 O)'
_chemical_formula_sum            'C88 H95 Gd4 N7 O23'
_chemical_formula_weight         2247.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   18.1829(7)
_cell_length_b                   31.9555(8)
_cell_length_c                   15.8990(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.130(4)
_cell_angle_gamma                90
_cell_volume                     9185.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    11615
_cell_measurement_theta_min      2.7580
_cell_measurement_theta_max      76.3160

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_F_000             4448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    18.995
_shelx_estimated_absorpt_T_min   0.076
_shelx_estimated_absorpt_T_max   0.115
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.012
_exptl_absorpt_correction_T_max  0.022
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.84a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            32943
_diffrn_reflns_av_unetI/netI     0.0378
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.766
_diffrn_reflns_theta_max         78.942
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             9330
_reflns_number_gt                7470
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.84a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1399P)²+88.5359P] 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         9330
_refine_ls_number_parameters     568
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0730
_refine_ls_wR_factor_ref         0.2216
_refine_ls_wR_factor_gt          0.2058
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.6871(5) 0.8264(3) 0.3725(5) 0.045(2) Uani 1 1 d . . . . .
C2 C 0.7622(6) 0.8374(3) 0.3608(6) 0.052(2) Uani 1 1 d . . . . .
H2 H 0.7947 0.8165 0.3442 0.063 Uiso 1 1 calc R U . . .
C3 C 0.7877(7) 0.8776(3) 0.3732(6) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.8374 0.8841 0.3652 0.067 Uiso 1 1 calc R U . . .
C4 C 0.7399(6) 0.9094(3) 0.3979(7) 0.057(3) Uani 1 1 d . . . . .
C5 C 0.7675(8) 0.9511(3) 0.4118(9) 0.074(3) Uani 1 1 d . . . . .
H5 H 0.8186 0.9567 0.4098 0.089 Uiso 1 1 calc R U . . .
C6 C 0.7218(9) 0.9823(4) 0.4275(14) 0.108(6) Uani 1 1 d . . . . .
H6 H 0.7402 1.0100 0.4353 0.129 Uiso 1 1 calc R U . . .
C7 C 0.6464(11) 0.9739(4) 0.4322(18) 0.151(10) Uani 1 1 d . . . . .
H7 H 0.6143 0.9962 0.4438 0.182 Uiso 1 1 calc R U . . .
C8 C 0.6183(8) 0.9341(4) 0.4205(12) 0.095(5) Uani 1 1 d . . . . .
H8 H 0.5669 0.9294 0.4222 0.114 Uiso 1 1 calc R U . . .
C9 C 0.6649(7) 0.9003(3) 0.4058(7) 0.061(3) Uani 1 1 d . . . . .
C10 C 0.6382(6) 0.8577(2) 0.3934(6) 0.050(2) Uani 1 1 d . . . . .
C11 C 0.5609(6) 0.8483(3) 0.4068(6) 0.050(2) Uani 1 1 d . . . . .
H11 H 0.5332 0.8706 0.4272 0.061 Uiso 1 1 calc R U . . .
C12 C 0.4497(5) 0.8117(3) 0.4100(7) 0.049(2) Uani 1 1 d . . . . .
H12A H 0.4326 0.8396 0.4266 0.058 Uiso 1 1 calc R U . . .
H12B H 0.4448 0.7921 0.4574 0.058 Uiso 1 1 calc R U . . .
C13 C 0.4014(5) 0.7967(3) 0.3323(6) 0.046(2) Uani 1 1 d . . . . .
H13 H 0.3990 0.8191 0.2880 0.055 Uiso 1 1 calc R U . . .
C14 C 0.3240(6) 0.7853(3) 0.3494(7) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.3030 0.8079 0.3821 0.063 Uiso 1 1 calc R U . . .
H14B H 0.2922 0.7819 0.2953 0.063 Uiso 1 1 calc R U . . .
C15 C 0.2501(6) 0.6326(3) 0.4000(6) 0.051(2) Uani 1 1 d . . . . .
C16 C 0.1826(7) 0.6125(3) 0.3629(7) 0.060(3) Uani 1 1 d . . . . .
H16 H 0.1706 0.6139 0.3033 0.072 Uiso 1 1 calc R U . . .
C17 C 0.1365(7) 0.5922(3) 0.4089(7) 0.062(3) Uani 1 1 d . . . . .
H17 H 0.0935 0.5790 0.3817 0.075 Uiso 1 1 calc R U . . .
C18 C 0.1517(6) 0.5902(3) 0.4986(7) 0.053(2) Uani 1 1 d . . . . .
C19 C 0.1002(7) 0.5702(3) 0.5466(8) 0.063(3) Uani 1 1 d . . . . .
H19 H 0.0568 0.5581 0.5178 0.075 Uiso 1 1 calc R U . . .
C20 C 0.1109(8) 0.5677(4) 0.6314(8) 0.076(3) Uani 1 1 d . . . . .
H20 H 0.0760 0.5543 0.6627 0.091 Uiso 1 1 calc R U . . .
C21 C 0.1766(9) 0.5860(4) 0.6725(8) 0.082(4) Uani 1 1 d . . . . .
H21 H 0.1855 0.5851 0.7325 0.098 Uiso 1 1 calc R U . . .
C22 C 0.2267(7) 0.6046(3) 0.6277(7) 0.063(3) Uani 1 1 d . . . . .
H22 H 0.2705 0.6157 0.6574 0.075 Uiso 1 1 calc R U . . .
C23 C 0.2167(6) 0.6083(3) 0.5389(6) 0.049(2) Uani 1 1 d . . . . .
C24 C 0.2659(6) 0.6297(2) 0.4884(6) 0.046(2) Uani 1 1 d . . . . .
C25 C 0.3332(6) 0.6491(3) 0.5294(6) 0.051(2) Uani 1 1 d . . . . .
H25 H 0.3413 0.6462 0.5892 0.061 Uiso 1 1 calc R U . . .
C26 C 0.4447(9) 0.6889(6) 0.5513(8) 0.108(6) Uani 1 1 d . . . . .
H26A H 0.4265 0.7153 0.5740 0.129 Uiso 1 1 calc R U . . .
H26B H 0.4572 0.6698 0.5997 0.129 Uiso 1 1 calc R U . . .
C27 C 0.5093(8) 0.6975(5) 0.5147(7) 0.075(4) Uani 1 1 d . . . . .
H27 H 0.5342 0.6696 0.5184 0.090 Uiso 1 1 calc R U . . .
C28 C 0.5675(6) 0.7243(4) 0.5551(6) 0.062(3) Uani 1 1 d . . . . .
H28A H 0.5448 0.7485 0.5817 0.075 Uiso 1 1 calc R U . . .
H28B H 0.5970 0.7084 0.6004 0.075 Uiso 1 1 calc R U . . .
C29 C 0.5415(7) 0.5860(3) 0.1545(7) 0.059(3) Uani 1 1 d . . . . .
C30 C 0.6042(8) 0.5621(3) 0.1852(8) 0.071(3) Uani 1 1 d . . . . .
H30 H 0.6484 0.5764 0.2052 0.085 Uiso 1 1 calc R U . . .
C31 C 0.6037(10) 0.5193(4) 0.1872(11) 0.093(5) Uani 1 1 d . . . . .
H31 H 0.6463 0.5043 0.2102 0.111 Uiso 1 1 calc R U . . .
C32 C 0.5383(10) 0.4973(4) 0.1543(13) 0.102(6) Uani 1 1 d . . . . .
C33 C 0.5375(12) 0.4538(6) 0.1585(14) 0.114(6) Uani 1 1 d . U . . .
H33 H 0.5770 0.4390 0.1893 0.137 Uiso 1 1 calc R U . . .
C34 C 0.4744(12) 0.4310(7) 0.1143(15) 0.126(6) Uani 1 1 d . U . . .
H34 H 0.4750 0.4013 0.1122 0.152 Uiso 1 1 calc R U . . .
C35 C 0.4114(11) 0.4537(6) 0.0740(13) 0.113(5) Uani 1 1 d . U . . .
H35 H 0.3712 0.4392 0.0442 0.136 Uiso 1 1 calc R U . . .
C36 C 0.4103(10) 0.4964(4) 0.0793(12) 0.100(5) Uani 1 1 d . . . . .
H36 H 0.3665 0.5108 0.0584 0.120 Uiso 1 1 calc R U . . .
C37 C 0.4727(9) 0.5200(4) 0.1151(11) 0.090(5) Uani 1 1 d . . . . .
C38 C 0.4733(7) 0.5650(3) 0.1214(8) 0.064(3) Uani 1 1 d . . . . .
C39 C 0.4066(7) 0.5870(3) 0.1018(8) 0.065(3) Uani 1 1 d . . . . .
H39 H 0.3636 0.5707 0.0862 0.078 Uiso 1 1 calc R U . . .
C40 C 0.3265(6) 0.6482(3) 0.0822(6) 0.059(3) Uani 1 1 d . . . . .
H40A H 0.2903 0.6274 0.0566 0.071 Uiso 1 1 calc R U . . .
H40B H 0.3320 0.6702 0.0395 0.071 Uiso 1 1 calc R U . . .
C41 C 0.2958(6) 0.6681(3) 0.1592(6) 0.055(3) Uani 1 1 d . . . . .
H41 H 0.2871 0.6454 0.2002 0.066 Uiso 1 1 calc R U . . .
C42 C 0.2246(6) 0.6901(3) 0.1357(7) 0.057(3) Uani 1 1 d . . . . .
H42A H 0.1888 0.6701 0.1067 0.068 Uiso 1 1 calc R U . . .
H42B H 0.2045 0.6996 0.1880 0.068 Uiso 1 1 calc R U . . .
Gd1 Gd 0.43273(3) 0.74454(2) 0.15409(3) 0.04325(18) Uani 1 1 d . . . . .
Gd2 Gd 0.39333(3) 0.68936(2) 0.34177(3) 0.04219(18) Uani 1 1 d . . . . .
N1 N 0.5280(5) 0.8142(2) 0.3942(5) 0.0489(19) Uani 1 1 d . . . . .
N2 N 0.3833(5) 0.6697(2) 0.4942(5) 0.0508(19) Uani 1 1 d . . . . .
N3 N 0.3981(5) 0.6274(2) 0.1030(5) 0.058(2) Uani 1 1 d . . . . .
O1 O 0.6685(4) 0.78754(17) 0.3610(4) 0.0456(14) Uani 1 1 d . . . . .
O2 O 0.4358(4) 0.75972(15) 0.3008(4) 0.0411(14) Uani 1 1 d . . . . .
O3 O 0.3259(4) 0.74702(18) 0.3964(5) 0.0515(16) Uani 1 1 d . . . . .
H3A H 0.2824 0.7390 0.4028 0.077 Uiso 1 1 d R U . . .
O4 O 0.2892(4) 0.6521(2) 0.3500(4) 0.0541(17) Uani 1 1 d . . . . .
O5 O 0.4994(3) 0.70380(17) 0.4269(3) 0.0409(13) Uani 1 1 d . . . . .
O6 O 0.6141(4) 0.7389(2) 0.4974(4) 0.0611(19) Uani 1 1 d . . . . .
H6A H 0.6297 0.7627 0.5137 0.092 Uiso 1 1 d R U . . .
O7 O 0.5434(4) 0.62583(17) 0.1613(4) 0.0502(16) Uani 1 1 d . . . . .
H7A H 0.4999 0.6361 0.1513 0.075 Uiso 1 1 d R U . . .
O8 O 0.3493(3) 0.69581(16) 0.1988(4) 0.0397(13) Uani 1 1 d . . . . .
O9 O 0.2311(4) 0.7254(2) 0.0819(5) 0.0605(19) Uani 1 1 d . . . . .
H9 H 0.2481 0.7458 0.1110 0.091 Uiso 1 1 calc R U . . .
O10 O 0.5000 0.6945(2) 0.2500 0.0378(18) Uani 1 2 d S T P . .
O11 O 0.1789(10) 0.7285(5) 0.4264(12) 0.162(6) Uani 1 1 d . U . . .
H111 H 0.1601 0.7397 0.4669 0.243 Uiso 1 1 d R U . . .
H112 H 0.1423 0.7236 0.3927 0.243 Uiso 1 1 d R U . . .
O12 O 0.5000 0.7158(12) 0.7500 0.32(2) Uani 1 2 d DS TU P A 1
H121 H 0.4982 0.7320 0.7079 0.479 Uiso 0.5 1 d R U P A 1
C43 C 0.4230(10) 0.7007(11) 0.737(4) 0.20(3) Uani 0.5 1 d D U P A 1
H43A H 0.4035 0.7046 0.6765 0.235 Uiso 0.5 1 calc R U P A 1
H43B H 0.3918 0.7171 0.7718 0.235 Uiso 0.5 1 calc R U P A 1
C44 C 0.4199(18) 0.6545(9) 0.760(2) 0.096(9) Uani 0.5 1 d D U P A 1
H44A H 0.3830 0.6403 0.7204 0.144 Uiso 0.5 1 calc R U P A 1
H44B H 0.4062 0.6518 0.8176 0.144 Uiso 0.5 1 calc R U P A 1
H44C H 0.4685 0.6418 0.7566 0.144 Uiso 0.5 1 calc R U P A 1
O13 O 0.074(3) 0.711(2) 0.317(4) 0.30(3) Uani 0.5 1 d . U P . .
H131 H 0.0280 0.7148 0.3225 0.448 Uiso 0.5 1 d R U P . .
H132 H 0.1050 0.7300 0.3164 0.448 Uiso 0.5 1 d R U P . .
N4 N 0.196(2) 0.5387(12) 0.174(3) 0.144(9) Uani 0.5 1 d D U P . .
C45 C 0.1329(19) 0.5484(16) 0.163(3) 0.144(9) Uani 0.5 1 d D U P . .
C46 C 0.054(2) 0.5442(15) 0.173(3) 0.144(9) Uani 0.5 1 d D U P . .
H46A H 0.0348 0.5719 0.1778 0.217 Uiso 0.5 1 d R U P . .
H46B H 0.0410 0.5280 0.2200 0.217 Uiso 0.5 1 d R U P . .
H46C H 0.0317 0.5319 0.1218 0.217 Uiso 0.5 1 d R U P . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.295(10) . ?
C1 C10 1.401(14) . ?
C1 C2 1.441(15) . ?
C2 C3 1.371(13) . ?
C2 H2 0.9500 . ?
C3 C4 1.419(16) . ?
C3 H3 0.9500 . ?
C4 C9 1.413(17) . ?
C4 C5 1.434(14) . ?
C5 C6 1.34(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.41(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.377(16) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.453(11) . ?
C10 C11 1.474(15) . ?
C11 N1 1.248(11) . ?
C11 H11 0.9500 . ?
C12 N1 1.475(14) . ?
C12 C13 1.514(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 O2 1.451(10) . ?
C13 C14 1.507(15) . ?
C13 H13 1.0000 . ?
C14 O3 1.433(11) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 O4 1.282(12) . ?
C15 C24 1.408(13) . ?
C15 C16 1.454(14) . ?
C16 C17 1.339(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.425(15) . ?
C17 H17 0.9500 . ?
C18 C23 1.406(14) . ?
C18 C19 1.422(16) . ?
C19 C20 1.343(17) . ?
C19 H19 0.9500 . ?
C20 C21 1.43(2) . ?
C20 H20 0.9500 . ?
C21 C22 1.352(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.410(14) . ?
C22 H22 0.9500 . ?
C23 C24 1.436(14) . ?
C24 C25 1.462(14) . ?
C25 N2 1.299(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.39(2) . ?
C26 N2 1.492(14) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 O5 1.403(12) . ?
C27 C28 1.457(15) . ?
C27 H27 1.0000 . ?
C28 O6 1.394(14) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 O7 1.277(11) . ?
C29 C30 1.415(17) . ?
C29 C38 1.457(17) . ?
C30 C31 1.369(16) . ?
C30 H30 0.9500 . ?
C31 C32 1.43(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.39(2) . ?
C32 C37 1.47(3) . ?
C33 C34 1.47(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.45(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.36(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.43(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.440(14) . ?
C38 C39 1.408(18) . ?
C39 N3 1.301(13) . ?
C39 H39 0.9500 . ?
C40 N3 1.468(15) . ?
C40 C41 1.537(15) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 O8 1.412(10) . ?
C41 C42 1.485(15) . ?
C41 H41 1.0000 . ?
C42 O9 1.427(11) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
Gd1 O5 2.283(6) 2_655 ?
Gd1 O1 2.289(6) 2_655 ?
Gd1 O8 2.337(6) . ?
Gd1 O2 2.378(6) . ?
Gd1 O10 2.445(4) . ?
Gd1 O2 2.470(6) 2_655 ?
Gd1 O6 2.474(6) 2_655 ?
Gd1 N1 2.485(7) 2_655 ?
Gd1 Gd2 3.6032(7) . ?
Gd1 Gd2 3.6155(8) 2_655 ?
Gd1 Gd1 3.7003(9) 2_655 ?
Gd2 O4 2.252(7) . ?
Gd2 O5 2.282(5) . ?
Gd2 O7 2.336(6) 2_655 ?
Gd2 O8 2.338(5) . ?
Gd2 O3 2.425(7) . ?
Gd2 O2 2.486(6) . ?
Gd2 N2 2.529(8) . ?
Gd2 O10 2.5538(7) . ?
Gd2 Gd1 3.6155(8) 2_655 ?
N1 Gd1 2.485(7) 2_655 ?
O1 Gd1 2.289(6) 2_655 ?
O2 Gd1 2.470(6) 2_655 ?
O3 H3A 0.8482 . ?
O5 Gd1 2.283(6) 2_655 ?
O6 Gd1 2.474(6) 2_655 ?
O6 H6A 0.8425 . ?
O7 Gd2 2.336(6) 2_655 ?
O7 H7A 0.8558 . ?
O9 H9 0.8400 . ?
O10 Gd1 2.445(4) 2_655 ?
O10 Gd2 2.5539(7) 2_655 ?
O11 H111 0.8408 . ?
O11 H112 0.8233 . ?
O12 C43 1.474(10) 2_656 ?
O12 C43 1.474(10) . ?
O12 H121 0.8434 . ?
C43 C44 1.523(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
O13 H131 0.8513 . ?
O13 H132 0.8252 . ?
N4 C45 1.184(10) . ?
C45 C46 1.474(10) . ?
C46 H46A 0.9552 . ?
C46 H46B 0.9585 . ?
C46 H46C 0.9521 . ?

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 C1 C10 123.7(9) . . ?
O1 C1 C2 116.9(9) . . ?
C10 C1 C2 119.3(8) . . ?
C3 C2 C1 121.4(10) . . ?
C3 C2 H2 119.3 . . ?
C1 C2 H2 119.3 . . ?
C2 C3 C4 120.1(11) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C9 C4 C3 120.3(9) . . ?
C9 C4 C5 120.0(11) . . ?
C3 C4 C5 119.7(11) . . ?
C6 C5 C4 120.6(13) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.8(12) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 121.2(15) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 120.7(14) . . ?
C7 C8 H8 119.7 . . ?
C9 C8 H8 119.7 . . ?
C8 C9 C4 117.6(9) . . ?
C8 C9 C10 122.9(11) . . ?
C4 C9 C10 119.4(10) . . ?
C1 C10 C9 119.3(10) . . ?
C1 C10 C11 121.8(7) . . ?
C9 C10 C11 118.8(9) . . ?
N1 C11 C10 127.1(9) . . ?
N1 C11 H11 116.5 . . ?
C10 C11 H11 116.5 . . ?
N1 C12 C13 111.4(8) . . ?
N1 C12 H12A 109.4 . . ?
C13 C12 H12A 109.4 . . ?
N1 C12 H12B 109.4 . . ?
C13 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
O2 C13 C14 108.1(7) . . ?
O2 C13 C12 107.8(7) . . ?
C14 C13 C12 113.5(8) . . ?
O2 C13 H13 109.1 . . ?
C14 C13 H13 109.1 . . ?
C12 C13 H13 109.1 . . ?
O3 C14 C13 109.3(8) . . ?
O3 C14 H14A 109.8 . . ?
C13 C14 H14A 109.8 . . ?
O3 C14 H14B 109.8 . . ?
C13 C14 H14B 109.8 . . ?
H14A C14 H14B 108.3 . . ?
O4 C15 C24 125.7(9) . . ?
O4 C15 C16 117.6(9) . . ?
C24 C15 C16 116.7(9) . . ?
C17 C16 C15 123.0(10) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C18 120.1(10) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C23 C18 C19 120.7(10) . . ?
C23 C18 C17 120.1(10) . . ?
C19 C18 C17 119.2(10) . . ?
C20 C19 C18 122.1(12) . . ?
C20 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?
C19 C20 C21 117.5(13) . . ?
C19 C20 H20 121.3 . . ?
C21 C20 H20 121.3 . . ?
C22 C21 C20 121.2(12) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C21 C22 C23 122.9(12) . . ?
C21 C22 H22 118.6 . . ?
C23 C22 H22 118.6 . . ?
C18 C23 C22 115.7(10) . . ?
C18 C23 C24 119.0(9) . . ?
C22 C23 C24 125.3(10) . . ?
C15 C24 C23 121.1(9) . . ?
C15 C24 C25 119.3(9) . . ?
C23 C24 C25 119.6(8) . . ?
N2 C25 C24 128.0(9) . . ?
N2 C25 H25 116.0 . . ?
C24 C25 H25 116.0 . . ?
C27 C26 N2 115.9(11) . . ?
C27 C26 H26A 108.3 . . ?
N2 C26 H26A 108.3 . . ?
C27 C26 H26B 108.3 . . ?
N2 C26 H26B 108.3 . . ?
H26A C26 H26B 107.4 . . ?
C26 C27 O5 114.8(10) . . ?
C26 C27 C28 122.5(11) . . ?
O5 C27 C28 111.4(10) . . ?
C26 C27 H27 101.3 . . ?
O5 C27 H27 101.3 . . ?
C28 C27 H27 101.3 . . ?
O6 C28 C27 111.7(8) . . ?
O6 C28 H28A 109.3 . . ?
C27 C28 H28A 109.3 . . ?
O6 C28 H28B 109.3 . . ?
C27 C28 H28B 109.3 . . ?
H28A C28 H28B 107.9 . . ?
O7 C29 C30 119.5(11) . . ?
O7 C29 C38 120.4(10) . . ?
C30 C29 C38 119.9(9) . . ?
C31 C30 C29 122.7(14) . . ?
C31 C30 H30 118.7 . . ?
C29 C30 H30 118.7 . . ?
C30 C31 C32 119.3(15) . . ?
C30 C31 H31 120.4 . . ?
C32 C31 H31 120.4 . . ?
C33 C32 C31 119.0(18) . . ?
C33 C32 C37 119.9(17) . . ?
C31 C32 C37 121.1(11) . . ?
C32 C33 C34 119(2) . . ?
C32 C33 H33 120.6 . . ?
C34 C33 H33 120.6 . . ?
C35 C34 C33 120.2(19) . . ?
C35 C34 H34 119.9 . . ?
C33 C34 H34 119.9 . . ?
C36 C35 C34 119.4(19) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 122.4(17) . . ?
C35 C36 H36 118.8 . . ?
C37 C36 H36 118.8 . . ?
C36 C37 C38 123.7(15) . . ?
C36 C37 C32 118.7(12) . . ?
C38 C37 C32 117.4(14) . . ?
C39 C38 C37 118.9(11) . . ?
C39 C38 C29 121.9(9) . . ?
C37 C38 C29 119.0(12) . . ?
N3 C39 C38 126.5(11) . . ?
N3 C39 H39 116.8 . . ?
C38 C39 H39 116.8 . . ?
N3 C40 C41 113.4(8) . . ?
N3 C40 H40A 108.9 . . ?
C41 C40 H40A 108.9 . . ?
N3 C40 H40B 108.9 . . ?
C41 C40 H40B 108.9 . . ?
H40A C40 H40B 107.7 . . ?
O8 C41 C42 110.9(8) . . ?
O8 C41 C40 108.8(9) . . ?
C42 C41 C40 112.1(8) . . ?
O8 C41 H41 108.3 . . ?
C42 C41 H41 108.3 . . ?
C40 C41 H41 108.3 . . ?
O9 C42 C41 113.4(9) . . ?
O9 C42 H42A 108.9 . . ?
C41 C42 H42A 108.9 . . ?
O9 C42 H42B 108.9 . . ?
C41 C42 H42B 108.9 . . ?
H42A C42 H42B 107.7 . . ?
O5 Gd1 O1 139.5(2) 2_655 2_655 ?
O5 Gd1 O8 101.5(2) 2_655 . ?
O1 Gd1 O8 83.7(2) 2_655 . ?
O5 Gd1 O2 135.40(19) 2_655 . ?
O1 Gd1 O2 85.1(2) 2_655 . ?
O8 Gd1 O2 77.6(2) . . ?
O5 Gd1 O10 73.40(15) 2_655 . ?
O1 Gd1 O10 143.21(16) 2_655 . ?
O8 Gd1 O10 70.88(15) . . ?
O2 Gd1 O10 64.13(15) . . ?
O5 Gd1 O2 73.2(2) 2_655 2_655 ?
O1 Gd1 O2 130.93(19) 2_655 2_655 ?
O8 Gd1 O2 133.03(18) . 2_655 ?
O2 Gd1 O2 75.8(3) . 2_655 ?
O10 Gd1 O2 62.80(15) . 2_655 ?
O5 Gd1 O6 63.9(2) 2_655 2_655 ?
O1 Gd1 O6 75.7(2) 2_655 2_655 ?
O8 Gd1 O6 94.6(2) . 2_655 ?
O2 Gd1 O6 160.0(2) . 2_655 ?
O10 Gd1 O6 131.1(2) . 2_655 ?
O2 Gd1 O6 121.3(2) 2_655 2_655 ?
O5 Gd1 N1 98.4(3) 2_655 2_655 ?
O1 Gd1 N1 71.6(3) 2_655 2_655 ?
O8 Gd1 N1 155.3(2) . 2_655 ?
O2 Gd1 N1 98.2(2) . 2_655 ?
O10 Gd1 N1 129.6(2) . 2_655 ?
O2 Gd1 N1 67.2(2) 2_655 2_655 ?
O6 Gd1 N1 81.1(3) 2_655 2_655 ?
O5 Gd1 Gd2 110.79(14) 2_655 . ?
O1 Gd1 Gd2 98.72(16) 2_655 . ?
O8 Gd1 Gd2 39.58(13) . . ?
O2 Gd1 Gd2 43.37(13) . . ?
O10 Gd1 Gd2 45.091(14) . . ?
O2 Gd1 Gd2 97.33(13) 2_655 . ?
O6 Gd1 Gd2 133.82(19) 2_655 . ?
N1 Gd1 Gd2 141.57(19) 2_655 . ?
O5 Gd1 Gd2 37.61(13) 2_655 2_655 ?
O1 Gd1 Gd2 170.67(16) 2_655 2_655 ?
O8 Gd1 Gd2 105.33(14) . 2_655 ?
O2 Gd1 Gd2 98.80(14) . 2_655 ?
O10 Gd1 Gd2 44.880(13) . 2_655 ?
O2 Gd1 Gd2 43.33(13) 2_655 2_655 ?
O6 Gd1 Gd2 101.06(18) 2_655 2_655 ?
N1 Gd1 Gd2 99.4(2) 2_655 2_655 ?
Gd2 Gd1 Gd2 89.834(18) . 2_655 ?
O5 Gd1 Gd1 96.61(13) 2_655 2_655 ?
O1 Gd1 Gd1 122.65(16) 2_655 2_655 ?
O8 Gd1 Gd1 98.22(13) . 2_655 ?
O2 Gd1 Gd1 41.17(15) . 2_655 ?
O10 Gd1 Gd1 40.82(12) . 2_655 ?
O2 Gd1 Gd1 39.33(14) 2_655 2_655 ?
O6 Gd1 Gd1 158.59(19) 2_655 2_655 ?
N1 Gd1 Gd1 93.90(18) 2_655 2_655 ?
Gd2 Gd1 Gd1 59.327(15) . 2_655 ?
Gd2 Gd1 Gd1 59.001(15) 2_655 2_655 ?
O4 Gd2 O5 137.3(2) . . ?
O4 Gd2 O7 87.7(3) . 2_655 ?
O5 Gd2 O7 78.6(2) . 2_655 ?
O4 Gd2 O8 84.3(2) . . ?
O5 Gd2 O8 137.6(2) . . ?
O7 Gd2 O8 100.0(2) 2_655 . ?
O4 Gd2 O3 85.5(3) . . ?
O5 Gd2 O3 93.5(2) . . ?
O7 Gd2 O3 159.5(2) 2_655 . ?
O8 Gd2 O3 98.5(2) . . ?
O4 Gd2 O2 141.3(2) . . ?
O5 Gd2 O2 72.90(19) . . ?
O7 Gd2 O2 127.8(2) 2_655 . ?
O8 Gd2 O2 75.47(18) . . ?
O3 Gd2 O2 65.8(2) . . ?
O4 Gd2 N2 70.5(2) . . ?
O5 Gd2 N2 68.0(2) . . ?
O7 Gd2 N2 83.7(2) 2_655 . ?
O8 Gd2 N2 154.4(2) . . ?
O3 Gd2 N2 75.8(2) . . ?
O2 Gd2 N2 122.1(2) . . ?
O4 Gd2 O10 139.6(2) . . ?
O5 Gd2 O10 71.34(16) . . ?
O7 Gd2 O10 68.8(2) 2_655 . ?
O8 Gd2 O10 68.94(16) . . ?
O3 Gd2 O10 126.8(2) . . ?
O2 Gd2 O10 61.1(2) . . ?
N2 Gd2 O10 134.5(2) . . ?
O4 Gd2 Gd1 123.35(16) . . ?
O5 Gd2 Gd1 99.31(15) . . ?
O7 Gd2 Gd1 105.43(16) 2_655 . ?
O8 Gd2 Gd1 39.56(14) . . ?
O3 Gd2 Gd1 94.46(17) . . ?
O2 Gd2 Gd1 41.05(13) . . ?
N2 Gd2 Gd1 162.97(18) . . ?
O10 Gd2 Gd1 42.69(10) . . ?
O4 Gd2 Gd1 174.82(16) . 2_655 ?
O5 Gd2 Gd1 37.64(15) . 2_655 ?
O7 Gd2 Gd1 89.59(18) 2_655 2_655 ?
O8 Gd2 Gd1 100.53(15) . 2_655 ?
O3 Gd2 Gd1 95.59(17) . 2_655 ?
O2 Gd2 Gd1 42.98(14) . 2_655 ?
N2 Gd2 Gd1 104.83(18) . 2_655 ?
O10 Gd2 Gd1 42.49(10) . 2_655 ?
Gd1 Gd2 Gd1 61.673(16) . 2_655 ?
C11 N1 C12 118.5(8) . . ?
C11 N1 Gd1 133.0(8) . 2_655 ?
C12 N1 Gd1 108.5(5) . 2_655 ?
C25 N2 C26 117.4(9) . . ?
C25 N2 Gd2 131.6(6) . . ?
C26 N2 Gd2 110.8(7) . . ?
C39 N3 C40 123.4(10) . . ?
C1 O1 Gd1 141.8(6) . 2_655 ?
C13 O2 Gd1 122.6(5) . . ?
C13 O2 Gd1 119.9(5) . 2_655 ?
Gd1 O2 Gd1 99.5(2) . 2_655 ?
C13 O2 Gd2 119.3(5) . . ?
Gd1 O2 Gd2 95.58(17) . . ?
Gd1 O2 Gd2 93.69(17) 2_655 . ?
C14 O3 Gd2 116.6(6) . . ?
C14 O3 H3A 110.4 . . ?
Gd2 O3 H3A 109.1 . . ?
C15 O4 Gd2 144.9(6) . . ?
C27 O5 Gd2 124.8(7) . . ?
C27 O5 Gd1 128.6(6) . 2_655 ?
Gd2 O5 Gd1 104.8(2) . 2_655 ?
C28 O6 Gd1 119.7(5) . 2_655 ?
C28 O6 H6A 107.9 . . ?
Gd1 O6 H6A 107.7 2_655 . ?
C29 O7 Gd2 150.9(8) . 2_655 ?
C29 O7 H7A 110.5 . . ?
Gd2 O7 H7A 96.2 2_655 . ?
C41 O8 Gd1 136.1(5) . . ?
C41 O8 Gd2 121.7(5) . . ?
Gd1 O8 Gd2 100.9(2) . . ?
C42 O9 H9 109.5 . . ?
Gd1 O10 Gd1 98.4(2) . 2_655 ?
Gd1 O10 Gd2 92.22(9) . . ?
Gd1 O10 Gd2 92.63(9) 2_655 . ?
Gd1 O10 Gd2 92.63(9) . 2_655 ?
Gd1 O10 Gd2 92.22(9) 2_655 2_655 ?
Gd2 O10 Gd2 172.6(3) . 2_655 ?
H111 O11 H112 102.3 . . ?
C43 O12 C43 142(3) 2_656 . ?
C43 O12 H121 105.7 2_656 . ?
C43 O12 H121 97.5 . . ?
O12 C43 C44 110.0(15) . . ?
O12 C43 H43A 109.7 . . ?
C44 C43 H43A 109.7 . . ?
O12 C43 H43B 109.7 . . ?
C44 C43 H43B 109.7 . . ?
H43A C43 H43B 108.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H131 O13 H132 126.2 . . ?
N4 C45 C46 155(6) . . ?
C45 C46 H46A 106.7 . . ?
C45 C46 H46B 116.9 . . ?
H46A C46 H46B 108.7 . . ?
C45 C46 H46C 105.7 . . ?
H46A C46 H46C 109.4 . . ?
H46B C46 H46C 109.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 C1 C2 C3 -178.6(8) . . . . ?
C10 C1 C2 C3 2.7(13) . . . . ?
C1 C2 C3 C4 0.0(14) . . . . ?
C2 C3 C4 C9 -3.2(15) . . . . ?
C2 C3 C4 C5 179.2(10) . . . . ?
C9 C4 C5 C6 -4(2) . . . . ?
C3 C4 C5 C6 173.8(15) . . . . ?
C4 C5 C6 C7 1(3) . . . . ?
C5 C6 C7 C8 0(4) . . . . ?
C6 C7 C8 C9 2(4) . . . . ?
C7 C8 C9 C4 -4(3) . . . . ?
C7 C8 C9 C10 179.6(18) . . . . ?
C3 C4 C9 C8 -172.5(12) . . . . ?
C5 C4 C9 C8 5.1(18) . . . . ?
C3 C4 C9 C10 3.8(16) . . . . ?
C5 C4 C9 C10 -178.6(10) . . . . ?
O1 C1 C10 C9 179.4(9) . . . . ?
C2 C1 C10 C9 -2.0(13) . . . . ?
O1 C1 C10 C11 1.9(14) . . . . ?
C2 C1 C10 C11 -179.5(8) . . . . ?
C8 C9 C10 C1 174.9(13) . . . . ?
C4 C9 C10 C1 -1.1(15) . . . . ?
C8 C9 C10 C11 -7.5(18) . . . . ?
C4 C9 C10 C11 176.4(10) . . . . ?
C1 C10 C11 N1 -7.1(16) . . . . ?
C9 C10 C11 N1 175.4(10) . . . . ?
N1 C12 C13 O2 48.9(10) . . . . ?
N1 C12 C13 C14 168.5(7) . . . . ?
O2 C13 C14 O3 47.5(10) . . . . ?
C12 C13 C14 O3 -72.0(10) . . . . ?
O4 C15 C16 C17 -178.4(10) . . . . ?
C24 C15 C16 C17 0.2(16) . . . . ?
C15 C16 C17 C18 1.3(17) . . . . ?
C16 C17 C18 C23 -2.3(16) . . . . ?
C16 C17 C18 C19 177.0(10) . . . . ?
C23 C18 C19 C20 0.2(16) . . . . ?
C17 C18 C19 C20 -179.1(11) . . . . ?
C18 C19 C20 C21 -0.2(18) . . . . ?
C19 C20 C21 C22 -1(2) . . . . ?
C20 C21 C22 C23 2(2) . . . . ?
C19 C18 C23 C22 0.7(13) . . . . ?
C17 C18 C23 C22 -180.0(9) . . . . ?
C19 C18 C23 C24 -177.5(9) . . . . ?
C17 C18 C23 C24 1.8(13) . . . . ?
C21 C22 C23 C18 -1.8(15) . . . . ?
C21 C22 C23 C24 176.4(10) . . . . ?
O4 C15 C24 C23 177.8(9) . . . . ?
C16 C15 C24 C23 -0.8(14) . . . . ?
O4 C15 C24 C25 -1.8(15) . . . . ?
C16 C15 C24 C25 179.6(9) . . . . ?
C18 C23 C24 C15 -0.3(13) . . . . ?
C22 C23 C24 C15 -178.3(9) . . . . ?
C18 C23 C24 C25 179.4(8) . . . . ?
C22 C23 C24 C25 1.3(14) . . . . ?
C15 C24 C25 N2 0.1(15) . . . . ?
C23 C24 C25 N2 -179.6(9) . . . . ?
N2 C26 C27 O5 25(2) . . . . ?
N2 C26 C27 C28 165.9(13) . . . . ?
C26 C27 C28 O6 -161.1(15) . . . . ?
O5 C27 C28 O6 -19.4(16) . . . . ?
O7 C29 C30 C31 173.7(12) . . . . ?
C38 C29 C30 C31 -1.5(19) . . . . ?
C29 C30 C31 C32 2(2) . . . . ?
C30 C31 C32 C33 -178.4(16) . . . . ?
C30 C31 C32 C37 3(2) . . . . ?
C31 C32 C33 C34 -171.6(17) . . . . ?
C37 C32 C33 C34 7(3) . . . . ?
C32 C33 C34 C35 -6(3) . . . . ?
C33 C34 C35 C36 -2(3) . . . . ?
C34 C35 C36 C37 7(3) . . . . ?
C35 C36 C37 C38 179.8(17) . . . . ?
C35 C36 C37 C32 -5(3) . . . . ?
C33 C32 C37 C36 -2(2) . . . . ?
C31 C32 C37 C36 176.7(15) . . . . ?
C33 C32 C37 C38 172.9(16) . . . . ?
C31 C32 C37 C38 -8(2) . . . . ?
C36 C37 C38 C39 9(2) . . . . ?
C32 C37 C38 C39 -166.2(13) . . . . ?
C36 C37 C38 C29 -176.4(14) . . . . ?
C32 C37 C38 C29 8.7(19) . . . . ?
O7 C29 C38 C39 -4.7(17) . . . . ?
C30 C29 C38 C39 170.5(11) . . . . ?
O7 C29 C38 C37 -179.5(11) . . . . ?
C30 C29 C38 C37 -4.3(17) . . . . ?
C37 C38 C39 N3 -178.9(12) . . . . ?
C29 C38 C39 N3 6(2) . . . . ?
N3 C40 C41 O8 55.0(10) . . . . ?
N3 C40 C41 C42 178.1(8) . . . . ?
O8 C41 C42 O9 57.0(11) . . . . ?
C40 C41 C42 O9 -64.9(11) . . . . ?
C10 C11 N1 C12 -178.7(9) . . . . ?
C10 C11 N1 Gd1 1.8(16) . . . 2_655 ?
C13 C12 N1 C11 124.1(9) . . . . ?
C13 C12 N1 Gd1 -56.3(8) . . . 2_655 ?
C24 C25 N2 C26 176.0(12) . . . . ?
C24 C25 N2 Gd2 1.4(15) . . . . ?
C27 C26 N2 C25 158.1(14) . . . . ?
C27 C26 N2 Gd2 -26.2(19) . . . . ?
C38 C39 N3 C40 -179.6(11) . . . . ?
C41 C40 N3 C39 109.8(11) . . . . ?
C10 C1 O1 Gd1 10.5(14) . . . 2_655 ?
C2 C1 O1 Gd1 -168.1(6) . . . 2_655 ?
C14 C13 O2 Gd1 92.7(8) . . . . ?
C12 C13 O2 Gd1 -144.3(6) . . . . ?
C14 C13 O2 Gd1 -140.9(6) . . . 2_655 ?
C12 C13 O2 Gd1 -17.8(9) . . . 2_655 ?
C14 C13 O2 Gd2 -26.8(9) . . . . ?
C12 C13 O2 Gd2 96.3(7) . . . . ?
C13 C14 O3 Gd2 -49.6(9) . . . . ?
C24 C15 O4 Gd2 2.4(18) . . . . ?
C16 C15 O4 Gd2 -179.0(8) . . . . ?
C26 C27 O5 Gd2 -11.7(18) . . . . ?
C28 C27 O5 Gd2 -156.4(8) . . . . ?
C26 C27 O5 Gd1 150.4(11) . . . 2_655 ?
C28 C27 O5 Gd1 5.6(17) . . . 2_655 ?
C27 C28 O6 Gd1 25.5(14) . . . 2_655 ?
C30 C29 O7 Gd2 38(2) . . . 2_655 ?
C38 C29 O7 Gd2 -147.1(10) . . . 2_655 ?
C42 C41 O8 Gd1 -83.6(11) . . . . ?
C40 C41 O8 Gd1 40.2(11) . . . . ?
C42 C41 O8 Gd2 112.0(8) . . . . ?
C40 C41 O8 Gd2 -124.2(7) . . . . ?
C43 O12 C43 C44 15(3) 2_656 . . . ?

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
C26 H26A O11 0.99 2.63 3.51(3) 148.8 7_566
C40 H40B O6 0.99 2.50 3.386(13) 148.8 2_655
C41 H41 O4 1.00 2.39 3.092(12) 126.8 .
O3 H3A O11 0.85 1.99 2.829(18) 171.4 .
O6 H6A O9 0.84 2.07 2.651(9) 125.3 8_566
O7 H7A N3 0.86 1.95 2.706(12) 147.0 .
O7 H7A O5 0.86 2.49 2.924(8) 111.9 2_655
O9 H9 O1 0.84 2.03 2.784(9) 148.5 2_655
O11 H111 O3 0.84 2.20 2.93(2) 145.6 7_566
O11 H112 O13 0.82 1.68 2.50(7) 174.0 .
O12 H121 O13 0.84 2.24 2.84(7) 127.5 7_566
O13 H132 O11 0.83 2.09 2.50(7) 110.6 .

_refine_diff_density_max         1.931
_refine_diff_density_min         -1.817
_refine_diff_density_rms         0.177



