####################################################################### 
# 
# 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_Fe8Dy8
_audit_block_doi                 10.5517/ccdc.csd.cc23678v
_database_code_depnum_ccdc_archive 'CCDC 1942406'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.matt.2020.02.021 2020
loop_
_audit_author_name
_audit_author_address
'Lei Qin'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Fe8Dy8
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C114 H263 Dy8 Fe8 N17 O82'
_chemical_formula_weight         4931.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 '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'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pn-3n

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

_cell_length_a                   39.8537(18)
_cell_length_b                   39.8537(18)
_cell_length_c                   39.8537(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     63300(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9790
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            dark_red
_exptl_crystal_size_max          0.471
_exptl_crystal_size_mid          0.302
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             29496
_exptl_absorpt_coefficient_mu    3.405
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.303
_exptl_absorpt_correction_T_max  0.473
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            554746
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_av_sigmaI/netI    0.0117
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       47
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.25
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9322
_reflns_number_gt                8704
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.,SQUEEZE
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 121 57 ' '
2 0.500 0.000 0.000 121 58 ' '
3 0.250 0.250 0.250 3910 1824 ' '
4 0.500 0.000 0.500 121 58 ' '
5 1.000 0.000 0.500 121 57 ' '
6 0.750 -0.250 0.750 3910 1824 ' '
7 0.750 0.106 0.106 25 8 ' '
8 0.750 0.106 0.394 25 7 ' '
9 0.394 0.106 0.750 25 8 ' '
10 0.106 0.106 0.750 25 7 ' '
11 0.102 0.102 0.102 10 4 ' '
12 0.398 0.102 0.102 11 5 ' '
13 0.398 0.102 0.398 11 4 ' '
14 0.102 0.102 0.398 11 4 ' '
15 0.750 0.250 0.750 438 133 ' '
16 0.750 0.250 0.250 438 133 ' '
17 0.250 0.250 0.750 438 133 ' '
18 0.894 0.250 0.606 25 8 ' '
19 0.606 0.250 0.606 25 8 ' '
20 0.894 0.250 0.894 25 7 ' '
21 0.606 0.250 0.894 25 7 ' '
22 0.750 0.394 0.106 25 9 ' '
23 0.750 0.394 0.394 25 7 ' '
24 0.106 0.394 0.750 25 8 ' '
25 0.394 0.394 0.750 25 7 ' '
26 0.102 0.398 0.102 11 6 ' '
27 0.398 0.398 0.102 11 6 ' '
28 0.102 0.398 0.398 11 4 ' '
29 0.398 0.398 0.398 11 5 ' '
30 0.500 0.500 0.000 121 58 ' '
31 1.000 0.500 0.500 121 57 ' '
32 0.500 0.500 0.500 121 58 ' '
33 0.000 0.500 1.000 121 58 ' '
34 0.606 0.606 0.250 25 8 ' '
35 0.894 0.606 0.250 25 7 ' '
36 0.250 0.606 0.606 25 8 ' '
37 0.250 0.606 0.894 25 6 ' '
38 0.602 0.602 0.602 10 5 ' '
39 0.898 0.602 0.602 11 5 ' '
40 0.602 0.602 0.898 11 4 ' '
41 0.898 0.602 0.898 11 4 ' '
42 0.249 0.749 0.250 433 133 ' '
43 0.750 0.750 0.250 438 135 ' '
44 0.250 0.750 0.750 438 132 ' '
45 0.106 0.750 0.106 25 8 ' '
46 0.394 0.750 0.106 25 8 ' '
47 0.106 0.750 0.394 25 7 ' '
48 0.394 0.750 0.394 25 7 ' '
49 0.315 0.874 0.284 5 2 ' '
50 0.606 0.894 0.250 25 7 ' '
51 0.894 0.894 0.250 25 8 ' '
52 0.250 0.894 0.606 25 8 ' '
53 0.250 0.894 0.894 25 8 ' '
54 0.898 0.898 0.602 11 5 ' '
55 0.602 0.898 0.602 11 6 ' '
56 0.602 0.898 0.898 11 5 ' '
57 0.898 0.898 0.898 11 5 ' '
_platon_squeeze_details          
; 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0275P)²+2985.2229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9322
_refine_ls_number_parameters     476
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0874
_refine_ls_wR_factor_ref         0.1896
_refine_ls_wR_factor_gt          0.1852
_refine_ls_goodness_of_fit_ref   1.175
_refine_ls_restrained_S_all      1.174
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.948341(15) 0.095949(14) 0.144411(14) 0.02235(16) Uani 1 1 d . . .
Dy2 Dy 0.886351(15) 0.216854(14) 0.062526(15) 0.02368(17) Uani 1 1 d . . .
Fe1 Fe 0.88515(4) 0.07711(4) 0.19992(4) 0.0240(4) Uani 1 1 d . . .
Fe2 Fe 0.94745(4) 0.16858(4) 0.10072(4) 0.0216(4) Uani 1 1 d . . .
C1 C 0.8395(4) 0.1204(4) 0.2394(3) 0.039(4) Uani 1 1 d . . .
H1A H 0.8482 0.1435 0.2418 0.047 Uiso 1 1 calc R . .
H1B H 0.8234 0.1163 0.2579 0.047 Uiso 1 1 calc R . .
C2 C 0.8218(4) 0.1172(5) 0.2068(4) 0.052(5) Uani 1 1 d . . .
H2A H 0.8054 0.0986 0.2083 0.062 Uiso 1 1 calc R . .
H2B H 0.8092 0.1381 0.2023 0.062 Uiso 1 1 calc R . .
C3 C 0.8252(4) 0.0945(5) 0.1501(4) 0.047(4) Uani 1 1 d . . .
H3A H 0.8081 0.1102 0.1419 0.071 Uiso 1 1 calc R . .
H3B H 0.8144 0.0741 0.1583 0.071 Uiso 1 1 calc R . .
H3C H 0.8406 0.0889 0.1318 0.071 Uiso 1 1 calc R . .
C4 C 0.8613(4) 0.1411(4) 0.1665(4) 0.042(4) Uani 1 1 d . . .
H4A H 0.8467 0.1607 0.1706 0.050 Uiso 1 1 calc R . .
H4B H 0.8653 0.1394 0.1421 0.050 Uiso 1 1 calc R . .
C5 C 0.8945(4) 0.1458(3) 0.1847(3) 0.034(3) Uani 1 1 d . . .
H5A H 0.9079 0.1631 0.1729 0.041 Uiso 1 1 calc R . .
H5B H 0.8901 0.1539 0.2078 0.041 Uiso 1 1 calc R . .
C6 C 0.9006(4) 0.0292(3) 0.1404(3) 0.033(3) Uani 1 1 d . . .
H6A H 0.8790 0.0185 0.1464 0.039 Uiso 1 1 calc R . .
H6B H 0.9190 0.0135 0.1460 0.039 Uiso 1 1 calc R . .
C7 C 0.9012(3) 0.0373(3) 0.1032(3) 0.031(3) Uani 1 1 d . . .
H7A H 0.9001 0.0162 0.0902 0.037 Uiso 1 1 calc R . .
H7B H 0.8812 0.0509 0.0975 0.037 Uiso 1 1 calc R . .
C8 C 0.9582(4) 0.0316(4) 0.0850(4) 0.041(4) Uani 1 1 d . . .
H8A H 0.9506 0.0174 0.0664 0.062 Uiso 1 1 calc R . .
H8B H 0.9633 0.0175 0.1045 0.062 Uiso 1 1 calc R . .
H8C H 0.9783 0.0439 0.0782 0.062 Uiso 1 1 calc R . .
C9 C 0.9244(4) 0.0779(3) 0.0658(3) 0.036(3) Uani 1 1 d . . .
H9A H 0.9108 0.0655 0.0491 0.043 Uiso 1 1 calc R . .
H9B H 0.9459 0.0839 0.0550 0.043 Uiso 1 1 calc R . .
C10 C 0.9066(4) 0.1087(3) 0.0749(3) 0.033(3) Uani 1 1 d . . .
H10A H 0.9059 0.1239 0.0552 0.039 Uiso 1 1 calc R . .
H10B H 0.8832 0.1032 0.0811 0.039 Uiso 1 1 calc R . .
C11 C 1.0247(4) 0.0435(4) 0.1974(4) 0.039(3) Uani 1 1 d U . .
H11A H 1.0361 0.0589 0.2129 0.059 Uiso 1 1 calc R . .
H11B H 1.0409 0.0348 0.1811 0.059 Uiso 1 1 calc R . .
H11C H 1.0149 0.0248 0.2101 0.059 Uiso 1 1 calc R . .
C12 C 0.9975(3) 0.0619(3) 0.1793(3) 0.028(3) Uani 1 1 d U . .
C13 C 1.0347(5) 0.1134(5) 0.0638(6) 0.074(7) Uani 1 1 d . . .
H13A H 1.0433 0.0913 0.0701 0.110 Uiso 1 1 calc R . .
H13B H 1.0520 0.1304 0.0676 0.110 Uiso 1 1 calc R . .
H13C H 1.0285 0.1133 0.0400 0.110 Uiso 1 1 calc R . .
C14 C 1.0044(4) 0.1215(4) 0.0846(4) 0.037(3) Uani 1 1 d . . .
C15 C 0.9812(4) 0.1727(4) 0.1655(4) 0.046(3) Uani 1 1 d U . .
H15A H 0.9971 0.1584 0.1780 0.055 Uiso 1 1 calc R . .
H15B H 0.9669 0.1844 0.1822 0.055 Uiso 1 1 calc R . .
C16 C 0.9994(4) 0.1968(4) 0.1474(4) 0.049(3) Uani 1 1 d U . .
H16A H 1.0196 0.1860 0.1378 0.059 Uiso 1 1 calc R . .
H16B H 1.0070 0.2146 0.1630 0.059 Uiso 1 1 calc R . .
C17 C 1.0025(5) 0.2269(4) 0.0946(4) 0.053(4) Uani 1 1 d . . .
H17A H 1.0151 0.2454 0.1046 0.079 Uiso 1 1 calc R . .
H17B H 0.9895 0.2351 0.0754 0.079 Uiso 1 1 calc R . .
H17C H 1.0182 0.2095 0.0870 0.079 Uiso 1 1 calc R . .
C18 C 0.9552(4) 0.2390(3) 0.1303(4) 0.039(4) Uani 1 1 d . . .
H18A H 0.9640 0.2511 0.1501 0.047 Uiso 1 1 calc R . .
H18B H 0.9523 0.2554 0.1119 0.047 Uiso 1 1 calc R . .
C19 C 0.9230(4) 0.2238(3) 0.1385(4) 0.039(3) Uani 1 1 d . . .
H19A H 0.9250 0.2114 0.1599 0.047 Uiso 1 1 calc R . .
H19B H 0.9060 0.2417 0.1415 0.047 Uiso 1 1 calc R . .
C20 C 0.9441(4) 0.1721(3) 0.0233(3) 0.031(3) Uani 1 1 d . . .
H20A H 0.9285 0.1550 0.0145 0.037 Uiso 1 1 calc R . .
H20B H 0.9667 0.1619 0.0249 0.037 Uiso 1 1 calc R . .
C21 C 0.9450(4) 0.2015(3) 0.0006(3) 0.034(3) Uani 1 1 d . . .
H21A H 0.9496 0.1937 -0.0225 0.041 Uiso 1 1 calc R . .
H21B H 0.9636 0.2165 0.0074 0.041 Uiso 1 1 calc R . .
C22 C 0.8910(4) 0.2088(5) -0.0261(3) 0.049(4) Uani 1 1 d . . .
H22A H 0.9026 0.2109 -0.0476 0.074 Uiso 1 1 calc R . .
H22B H 0.8704 0.2223 -0.0265 0.074 Uiso 1 1 calc R . .
H22C H 0.8851 0.1852 -0.0222 0.074 Uiso 1 1 calc R . .
C23 C 0.9191(4) 0.2568(3) -0.0037(4) 0.037(3) Uani 1 1 d . . .
H23A H 0.9345 0.2598 -0.0230 0.044 Uiso 1 1 calc R . .
H23B H 0.8976 0.2678 -0.0095 0.044 Uiso 1 1 calc R . .
C24 C 0.9335(4) 0.2736(3) 0.0257(3) 0.034(3) Uani 1 1 d . . .
H24A H 0.9569 0.2658 0.0288 0.040 Uiso 1 1 calc R . .
H24B H 0.9340 0.2981 0.0217 0.040 Uiso 1 1 calc R . .
C25 C 0.8141(4) 0.1372(4) 0.0562(4) 0.045(4) Uani 1 1 d . . .
H25A H 0.8185 0.1238 0.0361 0.068 Uiso 1 1 calc R . .
H25B H 0.7913 0.1464 0.0551 0.068 Uiso 1 1 calc R . .
H25C H 0.8162 0.1230 0.0762 0.068 Uiso 1 1 calc R . .
C26 C 0.8391(3) 0.1656(3) 0.0582(3) 0.030(3) Uani 1 1 d . . .
C27 C 0.8044(4) 0.2820(4) 0.0080(4) 0.045(4) Uani 1 1 d . . .
H27A H 0.7951 0.2610 -0.0008 0.067 Uiso 1 1 calc R . .
H27B H 0.8097 0.2970 -0.0107 0.067 Uiso 1 1 calc R . .
H27C H 0.7879 0.2928 0.0227 0.067 Uiso 1 1 calc R . .
C28 C 0.8355(3) 0.2748(3) 0.0273(3) 0.028(3) Uani 1 1 d . . .
N1 N 0.8445(3) 0.1107(3) 0.1782(3) 0.035(3) Uani 1 1 d . . .
N2 N 0.9313(3) 0.0557(2) 0.0940(2) 0.022(2) Uani 1 1 d . . .
N3 N 0.9796(3) 0.2126(3) 0.1197(3) 0.034(3) Uani 1 1 d . . .
N4 N 0.9129(3) 0.2205(3) 0.0011(3) 0.029(2) Uani 1 1 d . . .
O1 O 0.8663(2) 0.0973(2) 0.2418(2) 0.028(2) Uani 1 1 d . . .
O2 O 0.9133(2) 0.1159(2) 0.1864(2) 0.0246(18) Uani 1 1 d . . .
O3 O 0.9046(2) 0.05972(19) 0.1584(2) 0.0222(18) Uani 1 1 d . . .
O4 O 0.9225(2) 0.1255(2) 0.10216(19) 0.0220(17) Uani 1 1 d . . .
O5 O 0.9804(2) 0.0459(2) 0.1582(2) 0.032(2) Uani 1 1 d . . .
O6 O 0.9931(2) 0.0928(2) 0.1852(2) 0.033(2) Uani 1 1 d . . .
O7 O 0.9941(2) 0.0999(2) 0.1057(2) 0.031(2) Uani 1 1 d . . .
O8 O 0.9903(2) 0.1498(2) 0.0791(2) 0.029(2) Uani 1 1 d . . .
O9 O 0.9610(2) 0.1525(2) 0.1459(2) 0.0314(19) Uani 1 1 d U . .
O10 O 0.9119(2) 0.2012(2) 0.1127(2) 0.0276(19) Uani 1 1 d . . .
O11 O 0.9333(2) 0.1831(2) 0.0560(2) 0.0232(18) Uani 1 1 d . . .
O12 O 0.9149(2) 0.26682(19) 0.0551(2) 0.0225(18) Uani 1 1 d . . .
O13 O 0.8605(2) 0.1686(2) 0.0359(2) 0.032(2) Uani 1 1 d . . .
O14 O 0.8374(3) 0.1859(2) 0.0828(3) 0.042(2) Uani 1 1 d . . .
O15 O 0.8453(2) 0.2451(2) 0.0297(2) 0.031(2) Uani 1 1 d . . .
O16 O 0.8498(2) 0.3000(2) 0.0400(2) 0.032(2) Uani 1 1 d . . .
C1S C 0.915(3) 0.2500 0.2500 0.40(5) Uiso 1 4 d SDU . .
H1S1 H 0.9228 0.2460 0.2728 0.476 Uiso 0.25 1 calc PR . .
H1S2 H 0.9228 0.2718 0.2421 0.476 Uiso 0.25 1 calc PR . .
H1S3 H 0.9228 0.2322 0.2351 0.476 Uiso 0.25 1 calc PR . .
C2S C 0.878(3) 0.2500 0.2500 0.40(5) Uiso 1 4 d SDU . .
N1S N 0.849(3) 0.2500 0.2500 0.40(5) Uiso 1 4 d SDU . .


_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 O4 2.298(8) . ?
Dy1 O9 2.310(9) . ?
Dy1 O2 2.322(8) . ?
Dy1 O3 2.331(8) . ?
Dy1 O7 2.395(8) . ?
Dy1 O6 2.418(9) . ?
Dy1 O5 2.433(9) . ?
Dy1 N2 2.661(10) . ?
Dy1 C12 2.759(13) . ?
Dy1 Fe2 3.3780(17) . ?
Dy1 Fe1 3.4350(18) . ?
Dy2 O1 2.298(8) 20 ?
Dy2 O12 2.312(8) . ?
Dy2 O11 2.318(8) . ?
Dy2 O10 2.328(8) . ?
Dy2 O15 2.381(8) . ?
Dy2 O13 2.427(8) . ?
Dy2 O14 2.446(10) . ?
Dy2 N4 2.671(11) . ?
Dy2 C26 2.785(13) . ?
Dy2 Fe1 3.3679(18) 20 ?
Dy2 Fe2 3.4566(18) . ?
Fe1 O3 1.955(8) . ?
Fe1 O12 1.982(8) 17 ?
Fe1 O2 1.985(8) . ?
Fe1 O1 1.998(8) . ?
Fe1 O16 2.042(9) 17 ?
Fe1 N1 2.271(11) . ?
Fe1 Dy2 3.3678(18) 17 ?
Fe2 O11 1.957(8) . ?
Fe2 O10 1.981(9) . ?
Fe2 O9 1.985(9) . ?
Fe2 O4 1.985(8) . ?
Fe2 O8 2.055(9) . ?
Fe2 N3 2.301(12) . ?
C1 O1 1.414(15) . ?
C1 C2 1.48(2) . ?
C2 N1 1.474(18) . ?
C3 N1 1.503(17) . ?
C4 N1 1.461(19) . ?
C4 C5 1.52(2) . ?
C5 O2 1.406(14) . ?
C6 O3 1.422(15) . ?
C6 C7 1.516(18) . ?
C7 N2 1.452(16) . ?
C8 N2 1.483(17) . ?
C9 N2 1.455(15) . ?
C9 C10 1.464(19) . ?
C10 O4 1.424(15) . ?
C11 C12 1.494(18) . ?
C12 O5 1.256(16) . ?
C12 O6 1.269(16) . ?
C13 C14 1.50(2) . ?
C14 O7 1.268(17) . ?
C14 O8 1.278(17) . ?
C15 O9 1.382(16) . ?
C15 C16 1.40(2) . ?
C16 N3 1.495(18) . ?
C17 N3 1.471(19) . ?
C18 C19 1.46(2) . ?
C18 N3 1.494(18) . ?
C19 O10 1.435(16) . ?
C20 O11 1.441(15) . ?
C20 C21 1.479(18) . ?
C21 N4 1.490(17) . ?
C22 N4 1.469(17) . ?
C23 C24 1.47(2) . ?
C23 N4 1.477(17) . ?
C24 O12 1.417(15) . ?
C25 C26 1.510(19) . ?
C26 O13 1.238(16) . ?
C26 O14 1.273(17) . ?
C27 C28 1.487(18) . ?
C28 O15 1.247(15) . ?
C28 O16 1.263(16) . ?
O1 Dy2 2.298(8) 17 ?
O12 Fe1 1.982(8) 20 ?
O16 Fe1 2.042(9) 20 ?
C1S C2S 1.46(2) . ?
C2S N1S 1.15(2) . ?

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
O4 Dy1 O9 67.5(3) . . ?
O4 Dy1 O2 94.7(3) . . ?
O9 Dy1 O2 77.2(3) . . ?
O4 Dy1 O3 99.1(3) . . ?
O9 Dy1 O3 139.6(3) . . ?
O2 Dy1 O3 65.8(3) . . ?
O4 Dy1 O7 80.5(3) . . ?
O9 Dy1 O7 77.6(3) . . ?
O2 Dy1 O7 154.2(3) . . ?
O3 Dy1 O7 139.9(3) . . ?
O4 Dy1 O6 148.2(3) . . ?
O9 Dy1 O6 82.6(3) . . ?
O2 Dy1 O6 88.7(3) . . ?
O3 Dy1 O6 111.0(3) . . ?
O7 Dy1 O6 82.8(3) . . ?
O4 Dy1 O5 145.2(3) . . ?
O9 Dy1 O5 132.9(3) . . ?
O2 Dy1 O5 115.7(3) . . ?
O3 Dy1 O5 80.2(3) . . ?
O7 Dy1 O5 78.5(3) . . ?
O6 Dy1 O5 54.4(3) . . ?
O4 Dy1 N2 68.9(3) . . ?
O9 Dy1 N2 131.5(3) . . ?
O2 Dy1 N2 126.7(3) . . ?
O3 Dy1 N2 67.4(3) . . ?
O7 Dy1 N2 75.4(3) . . ?
O6 Dy1 N2 131.8(3) . . ?
O5 Dy1 N2 79.0(3) . . ?
O4 Dy1 C12 160.0(3) . . ?
O9 Dy1 C12 108.2(4) . . ?
O2 Dy1 C12 103.4(3) . . ?
O3 Dy1 C12 96.0(3) . . ?
O7 Dy1 C12 79.5(3) . . ?
O6 Dy1 C12 27.4(3) . . ?
O5 Dy1 C12 27.1(4) . . ?
N2 Dy1 C12 105.4(4) . . ?
O4 Dy1 Fe2 34.8(2) . . ?
O9 Dy1 Fe2 34.9(2) . . ?
O2 Dy1 Fe2 94.1(2) . . ?
O3 Dy1 Fe2 130.3(2) . . ?
O7 Dy1 Fe2 67.6(2) . . ?
O6 Dy1 Fe2 113.5(2) . . ?
O5 Dy1 Fe2 145.6(2) . . ?
N2 Dy1 Fe2 97.2(2) . . ?
C12 Dy1 Fe2 133.6(3) . . ?
O4 Dy1 Fe1 104.8(2) . . ?
O9 Dy1 Fe1 110.9(2) . . ?
O2 Dy1 Fe1 33.8(2) . . ?
O3 Dy1 Fe1 33.12(19) . . ?
O7 Dy1 Fe1 171.1(2) . . ?
O6 Dy1 Fe1 95.5(2) . . ?
O5 Dy1 Fe1 93.4(2) . . ?
N2 Dy1 Fe1 99.6(2) . . ?
C12 Dy1 Fe1 95.0(2) . . ?
Fe2 Dy1 Fe1 120.77(5) . . ?
O1 Dy2 O12 68.2(3) 20 . ?
O1 Dy2 O11 139.8(3) 20 . ?
O12 Dy2 O11 95.1(3) . . ?
O1 Dy2 O10 80.0(3) 20 . ?
O12 Dy2 O10 97.1(3) . . ?
O11 Dy2 O10 65.7(3) . . ?
O1 Dy2 O15 75.7(3) 20 . ?
O12 Dy2 O15 82.0(3) . . ?
O11 Dy2 O15 140.2(3) . . ?
O10 Dy2 O15 154.1(3) . . ?
O1 Dy2 O13 133.3(3) 20 . ?
O12 Dy2 O13 146.7(3) . . ?
O11 Dy2 O13 80.4(3) . . ?
O10 Dy2 O13 110.4(3) . . ?
O15 Dy2 O13 81.0(3) . . ?
O1 Dy2 O14 83.4(3) 20 . ?
O12 Dy2 O14 150.3(3) . . ?
O11 Dy2 O14 112.8(3) . . ?
O10 Dy2 O14 86.0(3) . . ?
O15 Dy2 O14 82.6(3) . . ?
O13 Dy2 O14 53.5(3) . . ?
O1 Dy2 N4 130.6(3) 20 . ?
O12 Dy2 N4 69.0(3) . . ?
O11 Dy2 N4 67.0(3) . . ?
O10 Dy2 N4 128.9(3) . . ?
O15 Dy2 N4 75.1(3) . . ?
O13 Dy2 N4 79.1(3) . . ?
O14 Dy2 N4 130.3(3) . . ?
O1 Dy2 C26 109.2(4) 20 . ?
O12 Dy2 C26 163.1(3) . . ?
O11 Dy2 C26 96.5(3) . . ?
O10 Dy2 C26 98.8(3) . . ?
O15 Dy2 C26 81.3(3) . . ?
O13 Dy2 C26 26.4(4) . . ?
O14 Dy2 C26 27.2(4) . . ?
N4 Dy2 C26 104.6(4) . . ?
O1 Dy2 Fe1 35.3(2) 20 20 ?
O12 Dy2 Fe1 35.0(2) . 20 ?
O11 Dy2 Fe1 127.0(2) . 20 ?
O10 Dy2 Fe1 97.0(2) . 20 ?
O15 Dy2 Fe1 67.6(2) . 20 ?
O13 Dy2 Fe1 148.2(2) . 20 ?
O14 Dy2 Fe1 115.4(2) . 20 ?
N4 Dy2 Fe1 96.3(2) . 20 ?
C26 Dy2 Fe1 136.4(3) . 20 ?
O1 Dy2 Fe2 112.2(2) 20 . ?
O12 Dy2 Fe2 100.9(2) . . ?
O11 Dy2 Fe2 32.6(2) . . ?
O10 Dy2 Fe2 33.4(2) . . ?
O15 Dy2 Fe2 172.1(2) . . ?
O13 Dy2 Fe2 92.9(2) . . ?
O14 Dy2 Fe2 97.8(3) . . ?
N4 Dy2 Fe2 98.9(2) . . ?
C26 Dy2 Fe2 95.5(3) . . ?
Fe1 Dy2 Fe2 118.82(4) 20 . ?
O3 Fe1 O12 99.9(3) . 17 ?
O3 Fe1 O2 79.8(3) . . ?
O12 Fe1 O2 100.8(3) 17 . ?
O3 Fe1 O1 176.9(4) . . ?
O12 Fe1 O1 81.0(3) 17 . ?
O2 Fe1 O1 97.1(4) . . ?
O3 Fe1 O16 91.0(3) . 17 ?
O12 Fe1 O16 95.2(4) 17 17 ?
O2 Fe1 O16 162.6(4) . 17 ?
O1 Fe1 O16 91.8(4) . 17 ?
O3 Fe1 N1 99.8(4) . . ?
O12 Fe1 N1 160.2(4) 17 . ?
O2 Fe1 N1 80.8(4) . . ?
O1 Fe1 N1 79.2(4) . . ?
O16 Fe1 N1 86.3(4) 17 . ?
O3 Fe1 Dy2 140.1(3) . 17 ?
O12 Fe1 Dy2 42.0(2) 17 17 ?
O2 Fe1 Dy2 113.2(2) . 17 ?
O1 Fe1 Dy2 41.7(2) . 17 ?
O16 Fe1 Dy2 83.3(2) 17 17 ?
N1 Fe1 Dy2 119.1(3) . 17 ?
O3 Fe1 Dy1 40.7(2) . . ?
O12 Fe1 Dy1 95.1(2) 17 . ?
O2 Fe1 Dy1 40.6(2) . . ?
O1 Fe1 Dy1 136.4(3) . . ?
O16 Fe1 Dy1 131.7(3) 17 . ?
N1 Fe1 Dy1 98.6(3) . . ?
Dy2 Fe1 Dy1 131.42(6) 17 . ?
O11 Fe2 O10 79.5(3) . . ?
O11 Fe2 O9 178.2(4) . . ?
O10 Fe2 O9 100.9(4) . . ?
O11 Fe2 O4 97.9(3) . . ?
O10 Fe2 O4 101.7(4) . . ?
O9 Fe2 O4 80.3(3) . . ?
O11 Fe2 O8 88.1(4) . . ?
O10 Fe2 O8 159.1(4) . . ?
O9 Fe2 O8 92.1(4) . . ?
O4 Fe2 O8 96.6(3) . . ?
O11 Fe2 N3 103.6(4) . . ?
O10 Fe2 N3 79.5(4) . . ?
O9 Fe2 N3 78.2(4) . . ?
O4 Fe2 N3 158.3(4) . . ?
O8 Fe2 N3 87.2(4) . . ?
O11 Fe2 Dy1 136.6(2) . . ?
O10 Fe2 Dy1 116.5(3) . . ?
O9 Fe2 Dy1 41.7(3) . . ?
O4 Fe2 Dy1 41.3(2) . . ?
O8 Fe2 Dy1 84.0(2) . . ?
N3 Fe2 Dy1 118.5(3) . . ?
O11 Fe2 Dy2 39.7(2) . . ?
O10 Fe2 Dy2 40.3(2) . . ?
O9 Fe2 Dy2 140.4(3) . . ?
O4 Fe2 Dy2 98.1(2) . . ?
O8 Fe2 Dy2 127.2(3) . . ?
N3 Fe2 Dy2 96.5(3) . . ?
Dy1 Fe2 Dy2 135.35(6) . . ?
O1 C1 C2 111.1(12) . . ?
N1 C2 C1 113.6(12) . . ?
N1 C4 C5 110.3(11) . . ?
O2 C5 C4 112.3(11) . . ?
O3 C6 C7 107.9(10) . . ?
N2 C7 C6 111.7(11) . . ?
N2 C9 C10 114.2(11) . . ?
O4 C10 C9 111.7(11) . . ?
O5 C12 O6 123.0(12) . . ?
O5 C12 C11 117.9(12) . . ?
O6 C12 C11 119.1(13) . . ?
O5 C12 Dy1 61.8(7) . . ?
O6 C12 Dy1 61.2(7) . . ?
C11 C12 Dy1 178.5(9) . . ?
O7 C14 O8 124.8(13) . . ?
O7 C14 C13 118.7(13) . . ?
O8 C14 C13 116.5(13) . . ?
O9 C15 C16 114.2(13) . . ?
C15 C16 N3 113.1(13) . . ?
C19 C18 N3 110.1(11) . . ?
O10 C19 C18 111.7(12) . . ?
O11 C20 C21 108.7(10) . . ?
C20 C21 N4 112.0(11) . . ?
C24 C23 N4 114.0(12) . . ?
O12 C24 C23 111.7(11) . . ?
O13 C26 O14 121.9(12) . . ?
O13 C26 C25 119.3(13) . . ?
O14 C26 C25 118.8(13) . . ?
O13 C26 Dy2 60.5(7) . . ?
O14 C26 Dy2 61.4(7) . . ?
C25 C26 Dy2 178.6(10) . . ?
O15 C28 O16 125.6(12) . . ?
O15 C28 C27 118.9(12) . . ?
O16 C28 C27 115.5(11) . . ?
C4 N1 C2 112.4(13) . . ?
C4 N1 C3 110.5(11) . . ?
C2 N1 C3 109.6(12) . . ?
C4 N1 Fe1 106.5(8) . . ?
C2 N1 Fe1 104.3(8) . . ?
C3 N1 Fe1 113.3(9) . . ?
C7 N2 C9 110.2(11) . . ?
C7 N2 C8 109.3(10) . . ?
C9 N2 C8 110.2(10) . . ?
C7 N2 Dy1 108.8(7) . . ?
C9 N2 Dy1 105.4(7) . . ?
C8 N2 Dy1 112.8(8) . . ?
C17 N3 C18 108.8(11) . . ?
C17 N3 C16 109.7(13) . . ?
C18 N3 C16 115.7(12) . . ?
C17 N3 Fe2 114.6(9) . . ?
C18 N3 Fe2 105.5(8) . . ?
C16 N3 Fe2 102.6(8) . . ?
C22 N4 C23 108.4(11) . . ?
C22 N4 C21 109.8(11) . . ?
C23 N4 C21 110.7(11) . . ?
C22 N4 Dy2 115.0(9) . . ?
C23 N4 Dy2 103.8(8) . . ?
C21 N4 Dy2 108.9(7) . . ?
C1 O1 Fe1 119.4(7) . . ?
C1 O1 Dy2 134.6(7) . 17 ?
Fe1 O1 Dy2 103.0(4) . 17 ?
C5 O2 Fe1 111.9(8) . . ?
C5 O2 Dy1 125.1(7) . . ?
Fe1 O2 Dy1 105.5(3) . . ?
C6 O3 Fe1 133.3(8) . . ?
C6 O3 Dy1 119.6(7) . . ?
Fe1 O3 Dy1 106.2(3) . . ?
C10 O4 Fe2 127.3(7) . . ?
C10 O4 Dy1 121.2(7) . . ?
Fe2 O4 Dy1 103.9(3) . . ?
C12 O5 Dy1 91.1(8) . . ?
C12 O6 Dy1 91.5(8) . . ?
C14 O7 Dy1 135.8(9) . . ?
C14 O8 Fe2 127.8(9) . . ?
C15 O9 Fe2 118.9(8) . . ?
C15 O9 Dy1 135.3(8) . . ?
Fe2 O9 Dy1 103.5(4) . . ?
C19 O10 Fe2 111.4(8) . . ?
C19 O10 Dy2 125.6(8) . . ?
Fe2 O10 Dy2 106.4(4) . . ?
C20 O11 Fe2 130.2(7) . . ?
C20 O11 Dy2 121.3(7) . . ?
Fe2 O11 Dy2 107.6(4) . . ?
C24 O12 Fe1 123.6(8) . 20 ?
C24 O12 Dy2 121.8(7) . . ?
Fe1 O12 Dy2 103.1(4) 20 . ?
C26 O13 Dy2 93.1(8) . . ?
C26 O14 Dy2 91.4(8) . . ?
C28 O15 Dy2 134.8(8) . . ?
C28 O16 Fe1 127.1(8) . 20 ?
N1S C2S C1S 180.000(5) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.939
_refine_diff_density_min         -1.582
_refine_diff_density_rms         0.262

# SQUEEZE RESULTS (APPEND TO CIF)
_platon_Fe8Dy8_details           
;
18 disordered water molecules per molecule were removed by 
SQUEEZE. The values were calculated based on elemental analysis data 
and thermogravimetric analysis.   
;

_vrf_CHEMW03_Fe8Dy8              
;
PROBLEM: ALERT:WARNING: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.95 <> 1.05
RESPONSE: 18 disordered water molecules per molecule were removed by 
SQUEEZE. The values were calculated based on elemental analysis data 
and thermogravimetric analysis.   
;

# end Validation Reply Form
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Fe8Y8
_audit_block_doi                 10.5517/ccdc.csd.cc23679w
_database_code_depnum_ccdc_archive 'CCDC 1942407'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.matt.2020.02.021 2020
loop_
_audit_author_name
_audit_author_address
'Lei Qin'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            Fe8Y8
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C122 H303 Fe8 N21 O96 Y8'
_chemical_formula_weight         4758.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Cubic
_symmetry_space_group_name_H-M   Pn-3n

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

_cell_length_a                   39.8658(18)
_cell_length_b                   39.8658(18)
_cell_length_c                   39.8658(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     63358(5)
_cell_formula_units_Z            12
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9933
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      26.61

_exptl_crystal_description       block
_exptl_crystal_colour            dark_red
_exptl_crystal_size_max          0.189
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.159
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             29640
_exptl_absorpt_coefficient_mu    2.793
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.596
_exptl_absorpt_correction_T_max  0.641
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            146713
_diffrn_reflns_av_R_equivalents  0.0645
_diffrn_reflns_av_sigmaI/netI    0.0259
_diffrn_reflns_limit_h_min       -47
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_theta_min         1.62
_diffrn_reflns_theta_max         24.99
_reflns_number_total             9321
_reflns_number_gt                8077
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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.,SQUEEZE
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0095P)²+3927.1377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9321
_refine_ls_number_parameters     476
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1503
_refine_ls_R_factor_gt           0.1326
_refine_ls_wR_factor_ref         0.2946
_refine_ls_wR_factor_gt          0.2830
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.091
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.88528(5) 0.07764(5) 0.20005(5) 0.0234(5) Uani 1 1 d . . .
Fe2 Fe 0.94715(5) 0.16840(5) 0.10038(5) 0.0227(4) Uani 1 1 d . . .
Y1 Y 0.94786(3) 0.09622(3) 0.14404(3) 0.0211(3) Uani 1 1 d . . .
Y2 Y 0.88624(3) 0.21718(3) 0.06287(3) 0.0223(3) Uani 1 1 d . . .
C1 C 0.8405(4) 0.1204(4) 0.2393(4) 0.040(4) Uani 1 1 d . . .
H1A H 0.8491 0.1430 0.2413 0.048 Uiso 1 1 calc R . .
H1B H 0.8251 0.1166 0.2578 0.048 Uiso 1 1 calc R . .
C2 C 0.8219(4) 0.1168(5) 0.2066(4) 0.051(5) Uani 1 1 d . . .
H2A H 0.8061 0.0984 0.2083 0.061 Uiso 1 1 calc R . .
H2B H 0.8092 0.1372 0.2024 0.061 Uiso 1 1 calc R . .
C3 C 0.8255(5) 0.0958(6) 0.1508(4) 0.063(6) Uani 1 1 d . . .
H3A H 0.8089 0.1115 0.1431 0.095 Uiso 1 1 calc R . .
H3B H 0.8147 0.0757 0.1584 0.095 Uiso 1 1 calc R . .
H3C H 0.8405 0.0905 0.1327 0.095 Uiso 1 1 calc R . .
C4 C 0.8622(4) 0.1414(4) 0.1670(4) 0.041(4) Uani 1 1 d . . .
H4A H 0.8479 0.1607 0.1709 0.049 Uiso 1 1 calc R . .
H4B H 0.8663 0.1398 0.1431 0.049 Uiso 1 1 calc R . .
C5 C 0.8951(4) 0.1466(4) 0.1848(4) 0.038(4) Uani 1 1 d . . .
H5A H 0.9081 0.1635 0.1731 0.045 Uiso 1 1 calc R . .
H5B H 0.8910 0.1544 0.2074 0.045 Uiso 1 1 calc R . .
C6 C 0.9000(4) 0.0297(4) 0.1407(4) 0.033(3) Uani 1 1 d . . .
H6A H 0.8788 0.0196 0.1469 0.039 Uiso 1 1 calc R . .
H6B H 0.9178 0.0140 0.1463 0.039 Uiso 1 1 calc R . .
C7 C 0.9005(4) 0.0371(4) 0.1040(4) 0.039(4) Uani 1 1 d . . .
H7A H 0.8996 0.0162 0.0917 0.047 Uiso 1 1 calc R . .
H7B H 0.8807 0.0500 0.0983 0.047 Uiso 1 1 calc R . .
C8 C 0.9573(4) 0.0318(4) 0.0846(4) 0.042(4) Uani 1 1 d . . .
H8A H 0.9496 0.0179 0.0665 0.063 Uiso 1 1 calc R . .
H8B H 0.9627 0.0180 0.1036 0.063 Uiso 1 1 calc R . .
H8C H 0.9769 0.0440 0.0777 0.063 Uiso 1 1 calc R . .
C9 C 0.9239(5) 0.0781(4) 0.0655(4) 0.040(4) Uani 1 1 d . . .
H9A H 0.9106 0.0662 0.0490 0.048 Uiso 1 1 calc R . .
H9B H 0.9450 0.0844 0.0552 0.048 Uiso 1 1 calc R . .
C10 C 0.9057(4) 0.1088(4) 0.0759(4) 0.034(4) Uani 1 1 d . . .
H10A H 0.9039 0.1238 0.0569 0.041 Uiso 1 1 calc R . .
H10B H 0.8832 0.1028 0.0829 0.041 Uiso 1 1 calc R . .
C11 C 1.0229(5) 0.0440(4) 0.1971(4) 0.051(5) Uani 1 1 d . . .
H11A H 1.0340 0.0589 0.2124 0.076 Uiso 1 1 calc R . .
H11B H 1.0389 0.0352 0.1814 0.076 Uiso 1 1 calc R . .
H11C H 1.0128 0.0259 0.2094 0.076 Uiso 1 1 calc R . .
C12 C 0.9971(3) 0.0622(4) 0.1791(3) 0.027(3) Uani 1 1 d . . .
C13 C 1.0333(5) 0.1124(5) 0.0643(6) 0.078(8) Uani 1 1 d . . .
H13A H 1.0419 0.0909 0.0708 0.118 Uiso 1 1 calc R . .
H13B H 1.0502 0.1292 0.0679 0.118 Uiso 1 1 calc R . .
H13C H 1.0272 0.1120 0.0411 0.118 Uiso 1 1 calc R . .
C14 C 1.0028(4) 0.1207(4) 0.0853(4) 0.038(4) Uani 1 1 d . . .
C15 C 0.9814(5) 0.1722(4) 0.1657(4) 0.049(5) Uani 1 1 d . . .
H15A H 0.9972 0.1581 0.1776 0.059 Uiso 1 1 calc R . .
H15B H 0.9677 0.1838 0.1821 0.059 Uiso 1 1 calc R . .
C16 C 0.9997(5) 0.1967(4) 0.1455(5) 0.055(5) Uani 1 1 d . . .
H16A H 1.0191 0.1858 0.1357 0.066 Uiso 1 1 calc R . .
H16B H 1.0077 0.2144 0.1601 0.066 Uiso 1 1 calc R . .
C17 C 1.0018(5) 0.2263(4) 0.0929(5) 0.060(5) Uani 1 1 d . . .
H17A H 1.0144 0.2444 0.1027 0.090 Uiso 1 1 calc R . .
H17B H 0.9887 0.2347 0.0746 0.090 Uiso 1 1 calc R . .
H17C H 1.0170 0.2094 0.0848 0.090 Uiso 1 1 calc R . .
C18 C 0.9560(4) 0.2375(4) 0.1296(4) 0.045(4) Uani 1 1 d . . .
H18A H 0.9533 0.2540 0.1119 0.054 Uiso 1 1 calc R . .
H18B H 0.9652 0.2488 0.1491 0.054 Uiso 1 1 calc R . .
C19 C 0.9221(4) 0.2231(4) 0.1384(4) 0.040(4) Uani 1 1 d . . .
H19A H 0.9235 0.2108 0.1594 0.048 Uiso 1 1 calc R . .
H19B H 0.9059 0.2410 0.1411 0.048 Uiso 1 1 calc R . .
C20 C 0.9425(4) 0.1720(4) 0.0233(4) 0.033(4) Uani 1 1 d . . .
H20A H 0.9263 0.1561 0.0145 0.040 Uiso 1 1 calc R . .
H20B H 0.9642 0.1610 0.0245 0.040 Uiso 1 1 calc R . .
C21 C 0.9446(4) 0.2018(4) 0.0007(4) 0.039(4) Uani 1 1 d . . .
H21A H 0.9627 0.2163 0.0081 0.047 Uiso 1 1 calc R . .
H21B H 0.9494 0.1946 -0.0220 0.047 Uiso 1 1 calc R . .
C22 C 0.8895(5) 0.2094(4) -0.0246(4) 0.048(5) Uani 1 1 d . . .
H22A H 0.9000 0.2111 -0.0462 0.072 Uiso 1 1 calc R . .
H22B H 0.8698 0.2232 -0.0241 0.072 Uiso 1 1 calc R . .
H22C H 0.8833 0.1865 -0.0204 0.072 Uiso 1 1 calc R . .
C23 C 0.9186(4) 0.2573(4) -0.0034(4) 0.041(4) Uani 1 1 d . . .
H23A H 0.9335 0.2606 -0.0223 0.049 Uiso 1 1 calc R . .
H23B H 0.8974 0.2680 -0.0086 0.049 Uiso 1 1 calc R . .
C24 C 0.9330(4) 0.2733(4) 0.0261(4) 0.035(4) Uani 1 1 d . . .
H24A H 0.9559 0.2656 0.0291 0.042 Uiso 1 1 calc R . .
H24B H 0.9336 0.2974 0.0227 0.042 Uiso 1 1 calc R . .
C25 C 0.8145(4) 0.1381(4) 0.0569(5) 0.047(4) Uani 1 1 d U . .
H25A H 0.8185 0.1253 0.0369 0.070 Uiso 1 1 calc R . .
H25B H 0.7922 0.1471 0.0565 0.070 Uiso 1 1 calc R . .
H25C H 0.8170 0.1238 0.0762 0.070 Uiso 1 1 calc R . .
C26 C 0.8397(4) 0.1667(3) 0.0589(4) 0.034(4) Uani 1 1 d U . .
C27 C 0.8037(4) 0.2814(4) 0.0090(5) 0.045(4) Uani 1 1 d . . .
H27A H 0.7946 0.2606 0.0009 0.068 Uiso 1 1 calc R . .
H27B H 0.8087 0.2958 -0.0097 0.068 Uiso 1 1 calc R . .
H27C H 0.7876 0.2922 0.0233 0.068 Uiso 1 1 calc R . .
C28 C 0.8349(4) 0.2747(3) 0.0282(4) 0.030(3) Uani 1 1 d . . .
N1 N 0.8445(3) 0.1107(4) 0.1784(3) 0.037(3) Uani 1 1 d . . .
N2 N 0.9305(3) 0.0557(3) 0.0940(3) 0.023(2) Uani 1 1 d . . .
N3 N 0.9795(3) 0.2116(3) 0.1185(3) 0.039(3) Uani 1 1 d . . .
N4 N 0.9128(3) 0.2206(3) 0.0012(3) 0.023(2) Uani 1 1 d . . .
O1 O 0.8671(2) 0.0977(2) 0.2416(2) 0.026(2) Uani 1 1 d . . .
O2 O 0.9135(3) 0.1161(2) 0.1859(2) 0.028(2) Uani 1 1 d . . .
O3 O 0.9046(2) 0.0600(2) 0.1582(2) 0.024(2) Uani 1 1 d . . .
O4 O 0.9219(2) 0.1256(2) 0.1023(2) 0.0205(19) Uani 1 1 d . . .
O5 O 0.9795(3) 0.0468(2) 0.1577(3) 0.034(2) Uani 1 1 d . . .
O6 O 0.9918(3) 0.0928(3) 0.1845(3) 0.037(3) Uani 1 1 d . . .
O7 O 0.9931(2) 0.0999(2) 0.1060(2) 0.033(2) Uani 1 1 d . . .
O8 O 0.9894(2) 0.1487(2) 0.0786(2) 0.031(2) Uani 1 1 d . . .
O9 O 0.9608(2) 0.1521(2) 0.1453(2) 0.027(2) Uani 1 1 d . . .
O10 O 0.9119(2) 0.2013(2) 0.1122(2) 0.024(2) Uani 1 1 d . . .
O11 O 0.9327(2) 0.1827(2) 0.0556(2) 0.027(2) Uani 1 1 d . . .
O12 O 0.9146(2) 0.2663(2) 0.0553(2) 0.022(2) Uani 1 1 d . . .
O13 O 0.8610(3) 0.1698(2) 0.0362(3) 0.035(2) Uani 1 1 d . . .
O14 O 0.8384(3) 0.1862(3) 0.0839(3) 0.044(3) Uani 1 1 d . . .
O15 O 0.8452(3) 0.2453(2) 0.0306(3) 0.038(3) Uani 1 1 d . . .
O16 O 0.8501(2) 0.3002(2) 0.0405(2) 0.030(2) Uani 1 1 d . . .
C1S C 0.902(4) 0.2500 0.2500 0.55(8) Uiso 1 4 d SDU . .
H1S1 H 0.9103 0.2666 0.2345 0.829 Uiso 0.25 1 calc PR . .
H1S2 H 0.9103 0.2283 0.2434 0.829 Uiso 0.25 1 calc PR . .
H1S3 H 0.9103 0.2552 0.2721 0.829 Uiso 0.25 1 calc PR . .
C2S C 0.865(4) 0.2500 0.2500 0.56(7) Uiso 1 4 d SDU . .
N1S N 0.836(4) 0.2500 0.2500 0.56(7) Uiso 1 4 d SDU . .


_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_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 126 83 ' '
2 0.500 0.000 0.000 126 82 ' '
3 0.896 0.000 0.030 7 3 ' '
4 0.530 0.000 0.104 8 5 ' '
5 0.972 0.002 0.400 8 5 ' '
6 0.500 0.000 0.500 126 83 ' '
7 1.000 0.000 0.501 124 81 ' '
8 0.604 0.000 0.470 8 4 ' '
9 0.396 0.000 0.530 7 4 ' '
10 0.030 0.000 0.604 8 4 ' '
11 0.470 0.000 0.896 7 3 ' '
12 0.104 0.000 0.970 7 5 ' '
13 0.250 0.250 0.250 3873 1492 ' '
14 0.896 0.030 0.500 7 3 ' '
15 0.500 0.030 0.604 8 5 ' '
16 1.000 0.030 0.896 7 5 ' '
17 0.604 0.030 1.000 8 6 ' '
18 0.750 0.104 0.104 25 12 ' '
19 0.750 0.104 0.396 25 12 ' '
20 0.396 0.104 0.750 25 13 ' '
21 0.104 0.104 0.750 25 14 ' '
22 0.970 0.104 0.000 7 4 ' '
23 0.102 0.102 0.102 10 6 ' '
24 0.398 0.102 0.102 11 4 ' '
25 0.398 0.101 0.398 11 5 ' '
26 0.102 0.102 0.398 11 4 ' '
27 0.530 0.104 0.500 8 3 ' '
28 0.000 0.104 0.530 8 3 ' '
29 0.500 0.104 0.970 8 5 ' '
30 0.750 0.250 0.750 487 286 ' '
31 0.750 0.250 0.250 487 284 ' '
32 0.250 0.250 0.750 487 281 ' '
33 0.896 0.250 0.604 25 15 ' '
34 0.604 0.250 0.604 25 12 ' '
35 0.896 0.250 0.896 25 10 ' '
36 0.604 0.250 0.896 25 12 ' '
37 0.750 0.396 0.104 25 13 ' '
38 0.750 0.396 0.396 25 13 ' '
39 0.104 0.396 0.750 25 12 ' '
40 0.396 0.396 0.750 25 15 ' '
41 0.102 0.398 0.102 11 5 ' '
42 0.398 0.398 0.102 11 5 ' '
43 0.102 0.398 0.398 11 4 ' '
44 0.398 0.398 0.398 11 6 ' '
45 0.528 0.400 0.002 9 6 ' '
46 0.972 0.400 0.498 8 5 ' '
47 0.498 0.400 0.528 9 6 ' '
48 0.002 0.400 0.972 8 5 ' '
49 0.500 0.501 0.000 124 80 ' '
50 1.000 0.501 0.500 124 82 ' '
51 0.500 0.501 0.500 124 81 ' '
52 0.000 0.501 1.000 124 81 ' '
53 0.896 0.470 0.000 7 4 ' '
54 0.604 0.470 0.500 7 4 ' '
55 0.000 0.470 0.604 7 4 ' '
56 0.500 0.470 0.896 7 4 ' '
57 0.970 0.500 0.104 7 4 ' '
58 0.530 0.500 0.396 7 3 ' '
59 0.104 0.500 0.530 8 4 ' '
60 0.396 0.500 0.970 7 3 ' '
61 0.604 0.500 0.030 8 6 ' '
62 0.896 0.500 0.470 7 4 ' '
63 0.470 0.500 0.604 7 5 ' '
64 0.030 0.500 0.896 7 4 ' '
65 0.750 0.750 0.750 3873 1492 ' '
66 0.104 0.530 0.000 8 4 ' '
67 0.500 0.530 0.104 8 5 ' '
68 0.000 0.530 0.396 7 4 ' '
69 0.396 0.530 0.500 7 5 ' '
70 0.604 0.604 0.250 25 12 ' '
71 0.896 0.604 0.250 25 15 ' '
72 0.250 0.604 0.604 25 13 ' '
73 0.250 0.604 0.896 25 12 ' '
74 0.470 0.604 0.000 7 3 ' '
75 1.000 0.604 0.030 8 4 ' '
76 0.500 0.604 0.470 7 4 ' '
77 0.030 0.604 0.500 8 4 ' '
78 0.602 0.602 0.602 10 3 ' '
79 0.898 0.601 0.602 11 5 ' '
80 0.602 0.601 0.898 11 5 ' '
81 0.898 0.602 0.898 11 4 ' '
82 0.250 0.750 0.250 487 282 ' '
83 0.750 0.750 0.250 487 284 ' '
84 0.250 0.750 0.750 487 282 ' '
85 0.104 0.750 0.104 25 15 ' '
86 0.396 0.750 0.104 25 13 ' '
87 0.104 0.750 0.396 25 11 ' '
88 0.396 0.750 0.396 25 14 ' '
89 0.896 0.896 0.250 25 13 ' '
90 0.604 0.896 0.250 25 13 ' '
91 0.250 0.896 0.604 25 14 ' '
92 0.250 0.896 0.896 25 14 ' '
93 0.898 0.898 0.602 11 6 ' '
94 0.602 0.898 0.602 11 4 ' '
95 0.602 0.898 0.898 11 6 ' '
96 0.898 0.898 0.898 11 4 ' '
97 0.030 0.896 0.000 7 5 ' '
98 0.500 0.896 0.030 7 4 ' '
99 0.000 0.896 0.470 7 5 ' '
100 0.470 0.896 0.500 7 5 ' '
101 0.396 0.970 0.000 7 3 ' '
102 0.000 0.970 0.104 7 4 ' '
103 0.500 0.970 0.396 7 4 ' '
104 0.104 0.970 0.500 8 5 ' '
_platon_squeeze_details          
; 
;

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
Fe1 O3 1.967(9) . ?
Fe1 O1 1.977(9) . ?
Fe1 O2 1.984(9) . ?
Fe1 O12 1.990(9) 17 ?
Fe1 O16 2.041(9) 17 ?
Fe1 N1 2.264(13) . ?
Fe1 Y2 3.352(2) 17 ?
Fe1 Y1 3.429(2) . ?
Fe2 O11 1.961(9) . ?
Fe2 O10 1.978(9) . ?
Fe2 O4 1.981(8) . ?
Fe2 O9 1.982(9) . ?
Fe2 O8 2.050(10) . ?
Fe2 N3 2.270(13) . ?
Fe2 Y1 3.363(2) . ?
Fe2 Y2 3.452(2) . ?
Y1 O4 2.283(9) . ?
Y1 O9 2.288(9) . ?
Y1 O2 2.300(9) . ?
Y1 O3 2.321(9) . ?
Y1 O7 2.362(10) . ?
Y1 O6 2.384(10) . ?
Y1 O5 2.401(10) . ?
Y1 N2 2.656(11) . ?
Y1 C12 2.764(13) . ?
Y2 O12 2.279(9) . ?
Y2 O1 2.282(9) 20 ?
Y2 O10 2.306(9) . ?
Y2 O11 2.324(10) . ?
Y2 O15 2.363(10) . ?
Y2 O13 2.388(10) . ?
Y2 O14 2.422(11) . ?
Y2 N4 2.681(11) . ?
Y2 C26 2.742(14) . ?
Y2 Fe1 3.352(2) 20 ?
C1 O1 1.396(17) . ?
C1 C2 1.51(2) . ?
C2 N1 1.46(2) . ?
C3 N1 1.46(2) . ?
C4 N1 1.48(2) . ?
C4 C5 1.50(2) . ?
C5 O2 1.420(18) . ?
C6 O3 1.407(16) . ?
C6 C7 1.49(2) . ?
C7 N2 1.466(19) . ?
C8 N2 1.479(19) . ?
C9 N2 1.468(18) . ?
C9 C10 1.48(2) . ?
C10 O4 1.403(16) . ?
C11 C12 1.45(2) . ?
C12 O6 1.258(17) . ?
C12 O5 1.264(18) . ?
C13 C14 1.51(2) . ?
C14 O7 1.233(19) . ?
C14 O8 1.267(17) . ?
C15 O9 1.403(17) . ?
C15 C16 1.46(2) . ?
C16 N3 1.47(2) . ?
C17 N3 1.48(2) . ?
C18 N3 1.46(2) . ?
C18 C19 1.51(2) . ?
C19 O10 1.418(17) . ?
C20 O11 1.412(17) . ?
C20 C21 1.49(2) . ?
C21 N4 1.473(19) . ?
C22 N4 1.456(19) . ?
C23 C24 1.46(2) . ?
C23 N4 1.490(19) . ?
C24 O12 1.403(17) . ?
C25 C26 1.52(2) . ?
C26 O13 1.25(2) . ?
C26 O14 1.264(19) . ?
C27 C28 1.49(2) . ?
C28 O15 1.246(17) . ?
C28 O16 1.280(16) . ?
O1 Y2 2.282(9) 17 ?
O12 Fe1 1.990(9) 20 ?
O16 Fe1 2.041(9) 20 ?
C1S C2S 1.47(2) . ?
C2S N1S 1.16(2) . ?

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
O3 Fe1 O1 177.0(4) . . ?
O3 Fe1 O2 79.3(4) . . ?
O1 Fe1 O2 97.7(4) . . ?
O3 Fe1 O12 100.5(4) . 17 ?
O1 Fe1 O12 80.2(4) . 17 ?
O2 Fe1 O12 101.8(4) . 17 ?
O3 Fe1 O16 90.3(4) . 17 ?
O1 Fe1 O16 92.5(4) . 17 ?
O2 Fe1 O16 161.8(4) . 17 ?
O12 Fe1 O16 94.7(4) 17 17 ?
O3 Fe1 N1 99.6(4) . . ?
O1 Fe1 N1 79.7(4) . . ?
O2 Fe1 N1 81.3(5) . . ?
O12 Fe1 N1 159.9(4) 17 . ?
O16 Fe1 N1 85.8(5) 17 . ?
O3 Fe1 Y2 140.1(3) . 17 ?
O1 Fe1 Y2 41.4(3) . 17 ?
O2 Fe1 Y2 114.1(3) . 17 ?
O12 Fe1 Y2 41.4(3) 17 17 ?
O16 Fe1 Y2 83.4(3) 17 17 ?
N1 Fe1 Y2 119.1(3) . 17 ?
O3 Fe1 Y1 40.6(3) . . ?
O1 Fe1 Y1 136.5(3) . . ?
O2 Fe1 Y1 40.1(3) . . ?
O12 Fe1 Y1 96.3(3) 17 . ?
O16 Fe1 Y1 130.9(3) 17 . ?
N1 Fe1 Y1 98.5(3) . . ?
Y2 Fe1 Y1 132.12(7) 17 . ?
O11 Fe2 O10 79.4(4) . . ?
O11 Fe2 O4 97.8(4) . . ?
O10 Fe2 O4 101.6(4) . . ?
O11 Fe2 O9 177.6(4) . . ?
O10 Fe2 O9 101.3(4) . . ?
O4 Fe2 O9 79.8(4) . . ?
O11 Fe2 O8 88.2(4) . . ?
O10 Fe2 O8 159.7(4) . . ?
O4 Fe2 O8 95.8(4) . . ?
O9 Fe2 O8 91.8(4) . . ?
O11 Fe2 N3 103.6(4) . . ?
O10 Fe2 N3 79.9(4) . . ?
O4 Fe2 N3 158.4(4) . . ?
O9 Fe2 N3 78.8(4) . . ?
O8 Fe2 N3 87.7(5) . . ?
O11 Fe2 Y1 136.2(3) . . ?
O10 Fe2 Y1 116.7(3) . . ?
O4 Fe2 Y1 41.2(3) . . ?
O9 Fe2 Y1 41.4(3) . . ?
O8 Fe2 Y1 83.3(3) . . ?
N3 Fe2 Y1 118.7(3) . . ?
O11 Fe2 Y2 40.1(3) . . ?
O10 Fe2 Y2 39.7(3) . . ?
O4 Fe2 Y2 98.3(3) . . ?
O9 Fe2 Y2 140.3(3) . . ?
O8 Fe2 Y2 127.6(3) . . ?
N3 Fe2 Y2 96.3(3) . . ?
Y1 Fe2 Y2 135.41(7) . . ?
O4 Y1 O9 67.6(3) . . ?
O4 Y1 O2 94.8(3) . . ?
O9 Y1 O2 77.4(3) . . ?
O4 Y1 O3 99.3(3) . . ?
O9 Y1 O3 140.3(3) . . ?
O2 Y1 O3 66.1(3) . . ?
O4 Y1 O7 81.1(3) . . ?
O9 Y1 O7 77.4(3) . . ?
O2 Y1 O7 154.1(3) . . ?
O3 Y1 O7 139.7(3) . . ?
O4 Y1 O6 148.7(3) . . ?
O9 Y1 O6 82.7(3) . . ?
O2 Y1 O6 88.0(4) . . ?
O3 Y1 O6 110.3(3) . . ?
O7 Y1 O6 82.9(4) . . ?
O4 Y1 O5 145.4(3) . . ?
O9 Y1 O5 132.5(4) . . ?
O2 Y1 O5 115.5(3) . . ?
O3 Y1 O5 79.9(3) . . ?
O7 Y1 O5 78.2(3) . . ?
O6 Y1 O5 54.2(4) . . ?
O4 Y1 N2 69.3(3) . . ?
O9 Y1 N2 131.9(3) . . ?
O2 Y1 N2 126.9(3) . . ?
O3 Y1 N2 67.1(3) . . ?
O7 Y1 N2 75.8(3) . . ?
O6 Y1 N2 131.6(4) . . ?
O5 Y1 N2 78.9(3) . . ?
O4 Y1 C12 160.3(3) . . ?
O9 Y1 C12 107.8(4) . . ?
O2 Y1 C12 103.0(4) . . ?
O3 Y1 C12 95.7(4) . . ?
O7 Y1 C12 79.2(3) . . ?
O6 Y1 C12 27.0(4) . . ?
O5 Y1 C12 27.2(4) . . ?
N2 Y1 C12 105.4(4) . . ?
O4 Y1 Fe2 34.9(2) . . ?
O9 Y1 Fe2 34.9(2) . . ?
O2 Y1 Fe2 94.3(2) . . ?
O3 Y1 Fe2 130.8(2) . . ?
O7 Y1 Fe2 67.7(2) . . ?
O6 Y1 Fe2 113.8(3) . . ?
O5 Y1 Fe2 145.4(3) . . ?
N2 Y1 Fe2 97.4(2) . . ?
C12 Y1 Fe2 133.4(3) . . ?
O4 Y1 Fe1 104.9(2) . . ?
O9 Y1 Fe1 111.1(2) . . ?
O2 Y1 Fe1 33.8(2) . . ?
O3 Y1 Fe1 33.5(2) . . ?
O7 Y1 Fe1 170.9(2) . . ?
O6 Y1 Fe1 94.7(3) . . ?
O5 Y1 Fe1 93.3(2) . . ?
N2 Y1 Fe1 99.7(2) . . ?
C12 Y1 Fe1 94.7(3) . . ?
Fe2 Y1 Fe1 121.05(6) . . ?
O12 Y2 O1 68.2(3) . 20 ?
O12 Y2 O10 97.4(3) . . ?
O1 Y2 O10 80.1(3) 20 . ?
O12 Y2 O11 95.5(3) . . ?
O1 Y2 O11 140.2(3) 20 . ?
O10 Y2 O11 65.8(3) . . ?
O12 Y2 O15 82.2(3) . . ?
O1 Y2 O15 76.0(3) 20 . ?
O10 Y2 O15 154.4(3) . . ?
O11 Y2 O15 139.7(4) . . ?
O12 Y2 O13 145.9(3) . . ?
O1 Y2 O13 134.3(3) 20 . ?
O10 Y2 O13 110.5(3) . . ?
O11 Y2 O13 79.2(4) . . ?
O15 Y2 O13 80.8(3) . . ?
O12 Y2 O14 150.9(4) . . ?
O1 Y2 O14 83.9(4) 20 . ?
O10 Y2 O14 85.1(4) . . ?
O11 Y2 O14 111.6(4) . . ?
O15 Y2 O14 83.5(4) . . ?
O13 Y2 O14 54.5(4) . . ?
O12 Y2 N4 68.8(3) . . ?
O1 Y2 N4 130.8(3) 20 . ?
O10 Y2 N4 128.4(3) . . ?
O11 Y2 N4 66.5(3) . . ?
O15 Y2 N4 75.5(4) . . ?
O13 Y2 N4 78.4(3) . . ?
O14 Y2 N4 130.9(4) . . ?
O12 Y2 C26 163.4(4) . . ?
O1 Y2 C26 109.7(4) 20 . ?
O10 Y2 C26 98.5(4) . . ?
O11 Y2 C26 95.6(4) . . ?
O15 Y2 C26 81.3(4) . . ?
O13 Y2 C26 27.1(4) . . ?
O14 Y2 C26 27.4(4) . . ?
N4 Y2 C26 104.6(4) . . ?
O12 Y2 Fe1 35.3(2) . 20 ?
O1 Y2 Fe1 35.0(2) 20 20 ?
O10 Y2 Fe1 97.2(2) . 20 ?
O11 Y2 Fe1 127.8(2) . 20 ?
O15 Y2 Fe1 67.7(2) . 20 ?
O13 Y2 Fe1 148.3(3) . 20 ?
O14 Y2 Fe1 115.6(3) . 20 ?
N4 Y2 Fe1 96.6(2) . 20 ?
C26 Y2 Fe1 136.5(3) . 20 ?
O12 Y2 Fe2 101.1(2) . . ?
O1 Y2 Fe2 112.2(2) 20 . ?
O10 Y2 Fe2 33.2(2) . . ?
O11 Y2 Fe2 32.9(2) . . ?
O15 Y2 Fe2 171.8(3) . . ?
O13 Y2 Fe2 92.5(3) . . ?
O14 Y2 Fe2 96.7(3) . . ?
N4 Y2 Fe2 98.5(2) . . ?
C26 Y2 Fe2 95.0(3) . . ?
Fe1 Y2 Fe2 119.10(6) 20 . ?
O1 C1 C2 111.7(13) . . ?
N1 C2 C1 112.2(12) . . ?
N1 C4 C5 112.6(12) . . ?
O2 C5 C4 110.5(12) . . ?
O3 C6 C7 108.3(12) . . ?
N2 C7 C6 112.2(13) . . ?
N2 C9 C10 112.0(12) . . ?
O4 C10 C9 112.3(13) . . ?
O6 C12 O5 119.6(12) . . ?
O6 C12 C11 121.3(15) . . ?
O5 C12 C11 119.1(14) . . ?
O6 C12 Y1 59.4(7) . . ?
O5 C12 Y1 60.2(7) . . ?
C11 C12 Y1 179.2(12) . . ?
O7 C14 O8 126.8(14) . . ?
O7 C14 C13 118.5(14) . . ?
O8 C14 C13 114.7(14) . . ?
O9 C15 C16 110.7(14) . . ?
C15 C16 N3 113.6(15) . . ?
N3 C18 C19 112.1(13) . . ?
O10 C19 C18 108.5(13) . . ?
O11 C20 C21 108.9(11) . . ?
N4 C21 C20 110.5(12) . . ?
C24 C23 N4 113.1(13) . . ?
O12 C24 C23 112.0(13) . . ?
O13 C26 O14 122.5(13) . . ?
O13 C26 C25 119.1(14) . . ?
O14 C26 C25 118.4(16) . . ?
O13 C26 Y2 60.5(7) . . ?
O14 C26 Y2 62.0(8) . . ?
C25 C26 Y2 178.7(11) . . ?
O15 C28 O16 124.2(14) . . ?
O15 C28 C27 119.0(13) . . ?
O16 C28 C27 116.7(13) . . ?
C2 N1 C3 109.1(14) . . ?
C2 N1 C4 113.0(14) . . ?
C3 N1 C4 110.6(13) . . ?
C2 N1 Fe1 104.3(9) . . ?
C3 N1 Fe1 115.0(11) . . ?
C4 N1 Fe1 104.8(9) . . ?
C7 N2 C9 111.8(12) . . ?
C7 N2 C8 109.3(12) . . ?
C9 N2 C8 109.0(11) . . ?
C7 N2 Y1 108.5(8) . . ?
C9 N2 Y1 105.0(8) . . ?
C8 N2 Y1 113.3(9) . . ?
C18 N3 C16 114.5(14) . . ?
C18 N3 C17 108.5(13) . . ?
C16 N3 C17 109.6(15) . . ?
C18 N3 Fe2 105.6(10) . . ?
C16 N3 Fe2 103.7(9) . . ?
C17 N3 Fe2 115.1(11) . . ?
C22 N4 C21 112.7(13) . . ?
C22 N4 C23 108.3(12) . . ?
C21 N4 C23 111.4(12) . . ?
C22 N4 Y2 112.3(9) . . ?
C21 N4 Y2 109.0(8) . . ?
C23 N4 Y2 102.9(8) . . ?
C1 O1 Fe1 119.1(8) . . ?
C1 O1 Y2 134.0(9) . 17 ?
Fe1 O1 Y2 103.6(4) . 17 ?
C5 O2 Fe1 112.1(9) . . ?
C5 O2 Y1 125.4(8) . . ?
Fe1 O2 Y1 106.1(4) . . ?
C6 O3 Fe1 132.7(8) . . ?
C6 O3 Y1 120.7(8) . . ?
Fe1 O3 Y1 105.9(4) . . ?
C10 O4 Fe2 128.0(8) . . ?
C10 O4 Y1 120.6(8) . . ?
Fe2 O4 Y1 103.9(4) . . ?
C12 O5 Y1 92.6(8) . . ?
C12 O6 Y1 93.5(9) . . ?
C14 O7 Y1 135.4(9) . . ?
C14 O8 Fe2 126.7(10) . . ?
C15 O9 Fe2 119.8(9) . . ?
C15 O9 Y1 134.4(9) . . ?
Fe2 O9 Y1 103.7(4) . . ?
C19 O10 Fe2 112.2(9) . . ?
C19 O10 Y2 126.0(8) . . ?
Fe2 O10 Y2 107.1(4) . . ?
C20 O11 Fe2 131.3(8) . . ?
C20 O11 Y2 120.9(8) . . ?
Fe2 O11 Y2 107.0(4) . . ?
C24 O12 Fe1 122.8(8) . 20 ?
C24 O12 Y2 122.7(8) . . ?
Fe1 O12 Y2 103.3(4) 20 . ?
C26 O13 Y2 92.5(8) . . ?
C26 O14 Y2 90.5(10) . . ?
C28 O15 Y2 135.7(10) . . ?
C28 O16 Fe1 126.8(9) . 20 ?
N1S C2S C1S 180.000(18) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         2.442
_refine_diff_density_min         -0.909
_refine_diff_density_rms         0.178

# SQUEEZE RESULTS (APPEND TO CIF)
_platon_Fe8Y8_details            
;
4 disordered acetonitrile and 32 water molecules per molecule were 
removed by SQUEEZE. The values were calculated based on elemental analysis
data and thermogravimetric analysis.       
;

_vrf_CHEMW03_Fe8Y8               
;
PROBLEM: ALERT:WARNING: The ratio of given/expected molecular weight as
            calculated from the _atom_site* data lies outside
            the range 0.95 <> 1.05
RESPONSE: 4 disordered acetonitrile and 32 water molecules per molecule were 
removed by SQUEEZE. The values were calculated based on elemental analysis
data and thermogravimetric analysis.    
;

# end Validation Reply Form
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Al8Dy8
_audit_block_doi                 10.5517/ccdc.csd.cc2367bx
_database_code_depnum_ccdc_archive 'CCDC 1942408'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.matt.2020.02.021 2020
loop_
_audit_author_name
_audit_author_address
'Lei Qin'
;Xian Jiaotong University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2021-07-13 downloaded from the CCDC.
;
_audit_creation_date             2018-05-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C96 H200 Al8 Dy8 N24 O72, 2(C2 H3 N)'
_chemical_formula_sum            'C100 H206 Al8 Dy8 N26 O72'
_chemical_formula_weight         4440.74
_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'
Al Al 0.0645 0.0514 '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'

_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      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   20.291(11)
_cell_length_b                   47.28(3)
_cell_length_c                   76.05(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     72960(70)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    9009
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.436
_cell_measurement_theta_min      2.170
_shelx_estimated_absorpt_T_max   0.499
_shelx_estimated_absorpt_T_min   0.445
_exptl_absorpt_coefficient_mu    3.359
_exptl_absorpt_correction_T_max  0.447
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       stick
_exptl_crystal_F_000             35136
_exptl_crystal_size_max          0.288
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_l_max       90
_diffrn_reflns_limit_l_min       -90
_diffrn_reflns_number            204856
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.124
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12807
_reflns_number_total             16075
_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       '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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.708
_refine_diff_density_min         -0.880
_refine_diff_density_rms         0.185
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     977
_refine_ls_number_reflns         16075
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.059
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0435P)²+4147.2100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1186
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C7(H7A,H7B),
 C9(H9A,H9B), C10(H10A,H10B), C13(H13A,H13B), C14(H14A,H14B), C16(H16A,H16B),
 C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B), C21(H21A,H21B), C22(H22A,H22B),
  C25(H25A,H25B), C26(H26A,H26B), C28(H28A,H28B), C29(H29A,H29B), C30(H30A,
 H30B), C31(H31A,H31B), C33(H33A,H33B), C34(H34A,H34B), C37(H37A,H37B),
 C38(H38A,H38B), C40(H40A,H40B), C41(H41A,H41B), C42(H42A,H42B), C43(H43A,H43B),
  C45(H45A,H45B), C46(H46A,H46B)
2.b Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C15(H15A,H15B,H15C),
 C20(H20A,H20B,H20C), C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C32(H32A,H32B,
 H32C), C36(H36A,H36B,H36C), C39(H39A,H39B,H39C), C44(H44A,H44B,H44C), C48(H48A,
 H48B,H48C), C49(H49A,H49B,H49C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Al1 Al 0.68887(11) 0.43791(5) 0.29117(3) 0.0198(5) Uani 1 1 d . . . . .
Al2 Al 0.56360(11) 0.50452(5) 0.34563(3) 0.0185(5) Uani 1 1 d . . . . .
Al3 Al 0.68925(11) 0.49775(5) 0.41494(3) 0.0184(5) Uani 1 1 d . . . . .
Al4 Al 0.56297(11) 0.42170(5) 0.46458(3) 0.0187(5) Uani 1 1 d . . . . .
Dy1 Dy 0.56772(2) 0.39583(2) 0.27554(2) 0.01708(9) Uani 1 1 d . . . . .
Dy2 Dy 0.68329(2) 0.49586(2) 0.31519(2) 0.01871(9) Uani 1 1 d . . . . .
Dy3 Dy 0.56763(2) 0.52038(2) 0.38786(2) 0.01717(9) Uani 1 1 d . . . . .
Dy4 Dy 0.68617(2) 0.46660(2) 0.45373(2) 0.01733(9) Uani 1 1 d . . . . .
N1 N 0.6074(3) 0.39124(13) 0.24319(8) 0.0220(14) Uani 1 1 d . . . . .
N2 N 0.4749(3) 0.44154(13) 0.27609(8) 0.0213(14) Uani 1 1 d . . . . .
N3 N 0.7567(3) 0.40447(14) 0.29612(9) 0.0276(15) Uani 1 1 d . . . . .
N4 N 0.6411(3) 0.53121(13) 0.29165(8) 0.0223(14) Uani 1 1 d . . . . .
N5 N 0.5009(3) 0.47187(14) 0.33554(8) 0.0239(14) Uani 1 1 d . . . . .
N6 N 0.7770(3) 0.52789(16) 0.33508(9) 0.0306(17) Uani 1 1 d . . . . .
N7 N 0.6020(3) 0.57271(13) 0.38562(8) 0.0225(14) Uani 1 1 d . . . . .
N8 N 0.7555(3) 0.48586(15) 0.39422(8) 0.0259(15) Uani 1 1 d . . . . .
N9 N 0.4677(3) 0.52204(14) 0.41474(8) 0.0257(15) Uani 1 1 d . . . . .
N10 N 0.6506(3) 0.51031(12) 0.47200(8) 0.0179(13) Uani 1 1 d . . . . .
N11 N 0.7806(3) 0.43872(14) 0.47611(9) 0.0252(15) Uani 1 1 d . . . . .
N12 N 0.4906(3) 0.43881(14) 0.44710(10) 0.0281(16) Uani 1 1 d . . . . .
N13 N 0.4680(5) 0.5538(2) 0.46953(13) 0.057(2) Uani 1 1 d . . . . .
O1 O 0.6161(2) 0.35242(10) 0.27206(6) 0.0181(11) Uani 1 1 d . . . . .
O2 O 0.6585(2) 0.42453(10) 0.26970(6) 0.0192(11) Uani 1 1 d . . . . .
O3 O 0.5113(3) 0.43651(11) 0.26300(7) 0.0246(12) Uani 1 1 d . . . . .
O4 O 0.4410(3) 0.46283(13) 0.27700(8) 0.0404(16) Uani 1 1 d . . . . .
O5 O 0.4766(3) 0.42348(12) 0.28875(7) 0.0283(13) Uani 1 1 d . . . . .
O6 O 0.6261(2) 0.41185(10) 0.29979(6) 0.0185(11) Uani 1 1 d . . . . .
O7 O 0.7181(2) 0.44981(11) 0.31348(7) 0.0207(11) Uani 1 1 d . . . . .
O8 O 0.7605(3) 0.45642(11) 0.27955(7) 0.0263(13) Uani 1 1 d . . . . .
O9 O 0.7711(3) 0.49661(11) 0.29486(7) 0.0258(12) Uani 1 1 d . . . . .
O10 O 0.7395(3) 0.53945(12) 0.32362(7) 0.0298(13) Uani 1 1 d . . . . .
O11 O 0.8138(3) 0.54226(16) 0.34463(9) 0.0511(18) Uani 1 1 d . . . . .
O12 O 0.7767(3) 0.50137(12) 0.33607(8) 0.0313(13) Uani 1 1 d . . . . .
O13 O 0.6379(2) 0.47087(10) 0.29226(7) 0.0206(11) Uani 1 1 d . . . . .
O14 O 0.5894(3) 0.51992(10) 0.32434(6) 0.0196(11) Uani 1 1 d . . . . .
O15 O 0.6312(2) 0.47891(10) 0.34028(6) 0.0182(11) Uani 1 1 d . . . . .
O16 O 0.5397(2) 0.48733(10) 0.36715(6) 0.0185(11) Uani 1 1 d . . . . .
O17 O 0.4875(3) 0.52817(11) 0.34527(7) 0.0238(12) Uani 1 1 d . . . . .
O18 O 0.4755(2) 0.54036(11) 0.37340(6) 0.0210(11) Uani 1 1 d . . . . .
O19 O 0.4743(3) 0.50048(12) 0.40489(7) 0.0290(13) Uani 1 1 d . . . . .
O20 O 0.4270(3) 0.52299(15) 0.42652(8) 0.0419(16) Uani 1 1 d . . . . .
O21 O 0.5058(3) 0.54285(12) 0.41168(7) 0.0256(12) Uani 1 1 d . . . . .
O22 O 0.6107(2) 0.52865(10) 0.36046(6) 0.0178(11) Uani 1 1 d . . . . .
O23 O 0.6592(2) 0.53097(10) 0.40477(6) 0.0188(11) Uani 1 1 d . . . . .
O24 O 0.6249(2) 0.48234(10) 0.39991(6) 0.0182(11) Uani 1 1 d . . . . .
O25 O 0.7181(2) 0.46338(11) 0.42443(7) 0.0206(11) Uani 1 1 d . . . . .
O26 O 0.7630(2) 0.51771(11) 0.42464(7) 0.0232(12) Uani 1 1 d . . . . .
O27 O 0.7765(3) 0.49794(11) 0.45096(7) 0.0234(12) Uani 1 1 d . . . . .
O28 O 0.6393(2) 0.49928(10) 0.43549(6) 0.0182(11) Uani 1 1 d . . . . .
O29 O 0.5980(2) 0.45600(10) 0.47190(7) 0.0195(11) Uani 1 1 d . . . . .
O30 O 0.7767(3) 0.43285(12) 0.45983(7) 0.0294(13) Uani 1 1 d . . . . .
O31 O 0.8192(3) 0.42607(14) 0.48587(9) 0.0420(16) Uani 1 1 d . . . . .
O32 O 0.7433(3) 0.45801(11) 0.48170(7) 0.0262(12) Uani 1 1 d . . . . .
O33 O 0.6214(2) 0.42841(10) 0.44574(6) 0.0180(11) Uani 1 1 d . . . . .
O34 O 0.5317(2) 0.38758(10) 0.45511(7) 0.0195(11) Uani 1 1 d . . . . .
O35 O 0.4957(3) 0.42327(11) 0.48212(8) 0.0254(12) Uani 1 1 d . . . . .
O36 O 0.4798(2) 0.37767(11) 0.48899(7) 0.0240(12) Uani 1 1 d . . . . .
C1 C 0.6460(4) 0.34558(16) 0.25563(11) 0.0286(19) Uani 1 1 d . . . . .
H1A H 0.6425 0.3253 0.2538 0.034 Uiso 1 1 calc R . . . .
H1B H 0.6926 0.3502 0.2563 0.034 Uiso 1 1 calc R . . . .
C2 C 0.6173(7) 0.3602(2) 0.24039(14) 0.056(3) Uani 1 1 d . . . . .
H2A H 0.5751 0.3516 0.2376 0.067 Uiso 1 1 calc R . . . .
H2B H 0.6460 0.3575 0.2303 0.067 Uiso 1 1 calc R . . . .
C3 C 0.5579(6) 0.3995(3) 0.22984(13) 0.060(3) Uani 1 1 d . . . . .
H3A H 0.5192 0.3880 0.2312 0.090 Uiso 1 1 calc GR . . . .
H3B H 0.5759 0.3967 0.2183 0.090 Uiso 1 1 calc GR . . . .
H3C H 0.5466 0.4190 0.2314 0.090 Uiso 1 1 calc GR . . . .
C4 C 0.6675(6) 0.4072(3) 0.24072(12) 0.066(4) Uani 1 1 d . . . . .
H4A H 0.6692 0.4138 0.2286 0.079 Uiso 1 1 calc R . . . .
H4B H 0.7048 0.3948 0.2425 0.079 Uiso 1 1 calc R . . . .
C5 C 0.6740(5) 0.43138(18) 0.25234(11) 0.038(2) Uani 1 1 d . . . . .
H5A H 0.7188 0.4384 0.2518 0.045 Uiso 1 1 calc R . . . .
H5B H 0.6449 0.4464 0.2483 0.045 Uiso 1 1 calc R . . . .
C6 C 0.6535(4) 0.39317(16) 0.31219(10) 0.0239(17) Uani 1 1 d . . . . .
H6A H 0.6231 0.3778 0.3145 0.029 Uiso 1 1 calc R . . . .
H6B H 0.6617 0.4031 0.3231 0.029 Uiso 1 1 calc R . . . .
C7 C 0.7180(4) 0.38154(17) 0.30482(11) 0.0282(18) Uani 1 1 d . . . . .
H7A H 0.7438 0.3733 0.3143 0.034 Uiso 1 1 calc R . . . .
H7B H 0.7085 0.3667 0.2964 0.034 Uiso 1 1 calc R . . . .
C8 C 0.7918(4) 0.39333(19) 0.28063(14) 0.040(2) Uani 1 1 d . . . . .
H8A H 0.7604 0.3873 0.2720 0.060 Uiso 1 1 calc GR . . . .
H8B H 0.8187 0.3776 0.2841 0.060 Uiso 1 1 calc GR . . . .
H8C H 0.8193 0.4079 0.2758 0.060 Uiso 1 1 calc GR . . . .
C9 C 0.8061(4) 0.41687(18) 0.30852(12) 0.0299(19) Uani 1 1 d . . . . .
H9A H 0.8378 0.4281 0.3020 0.036 Uiso 1 1 calc R . . . .
H9B H 0.8296 0.4019 0.3145 0.036 Uiso 1 1 calc R . . . .
C10 C 0.7703(4) 0.43544(18) 0.32195(12) 0.034(2) Uani 1 1 d . . . . .
H10A H 0.7531 0.4238 0.3314 0.040 Uiso 1 1 calc R . . . .
H10B H 0.8008 0.4490 0.3270 0.040 Uiso 1 1 calc R . . . .
C11 C 0.7875(4) 0.48027(16) 0.28287(10) 0.0232(17) Uani 1 1 d . . . . .
C12 C 0.8434(4) 0.48883(17) 0.27078(11) 0.0276(18) Uani 1 1 d . . . . .
H12A H 0.8837 0.4898 0.2774 0.041 Uiso 1 1 calc GR . . . .
H12B H 0.8341 0.5070 0.2658 0.041 Uiso 1 1 calc GR . . . .
H12C H 0.8477 0.4751 0.2615 0.041 Uiso 1 1 calc GR . . . .
C13 C 0.6202(4) 0.48606(17) 0.27669(10) 0.0247(17) Uani 1 1 d . . . . .
H13A H 0.5873 0.4754 0.2702 0.030 Uiso 1 1 calc R . . . .
H13B H 0.6587 0.4882 0.2692 0.030 Uiso 1 1 calc R . . . .
C14 C 0.5933(4) 0.51467(17) 0.28127(11) 0.0277(18) Uani 1 1 d . . . . .
H14A H 0.5827 0.5248 0.2706 0.033 Uiso 1 1 calc R . . . .
H14B H 0.5529 0.5124 0.2880 0.033 Uiso 1 1 calc R . . . .
C15 C 0.6906(5) 0.54428(18) 0.27979(12) 0.036(2) Uani 1 1 d . . . . .
H15A H 0.7260 0.5519 0.2867 0.053 Uiso 1 1 calc GR . . . .
H15B H 0.6701 0.5592 0.2732 0.053 Uiso 1 1 calc GR . . . .
H15C H 0.7075 0.5302 0.2719 0.053 Uiso 1 1 calc GR . . . .
C16 C 0.6076(5) 0.55410(18) 0.30144(12) 0.033(2) Uani 1 1 d . . . . .
H16A H 0.5830 0.5657 0.2932 0.040 Uiso 1 1 calc R . . . .
H16B H 0.6405 0.5660 0.3070 0.040 Uiso 1 1 calc R . . . .
C17 C 0.5617(4) 0.54307(17) 0.31515(10) 0.0278(18) Uani 1 1 d . . . . .
H17A H 0.5516 0.5581 0.3234 0.033 Uiso 1 1 calc R . . . .
H17B H 0.5209 0.5372 0.3096 0.033 Uiso 1 1 calc R . . . .
C18 C 0.6099(4) 0.45061(16) 0.34216(11) 0.0253(17) Uani 1 1 d . . . . .
H18A H 0.6030 0.4462 0.3545 0.030 Uiso 1 1 calc R . . . .
H18B H 0.6430 0.4378 0.3376 0.030 Uiso 1 1 calc R . . . .
C19 C 0.5456(4) 0.44713(16) 0.33200(11) 0.0260(18) Uani 1 1 d . . . . .
H19A H 0.5548 0.4459 0.3195 0.031 Uiso 1 1 calc R . . . .
H19B H 0.5240 0.4297 0.3356 0.031 Uiso 1 1 calc R . . . .
C20 C 0.4642(4) 0.4784(2) 0.31926(11) 0.037(2) Uani 1 1 d . . . . .
H20A H 0.4346 0.4939 0.3214 0.055 Uiso 1 1 calc GR . . . .
H20B H 0.4395 0.4621 0.3157 0.055 Uiso 1 1 calc GR . . . .
H20C H 0.4947 0.4835 0.3101 0.055 Uiso 1 1 calc GR . . . .
C21 C 0.4537(4) 0.46628(18) 0.34997(10) 0.0268(18) Uani 1 1 d . . . . .
H21A H 0.4326 0.4481 0.3482 0.032 Uiso 1 1 calc R . . . .
H21B H 0.4198 0.4807 0.3501 0.032 Uiso 1 1 calc R . . . .
C22 C 0.4908(4) 0.46631(16) 0.36751(10) 0.0234(17) Uani 1 1 d . . . . .
H22A H 0.4603 0.4700 0.3771 0.028 Uiso 1 1 calc R . . . .
H22B H 0.5108 0.4480 0.3695 0.028 Uiso 1 1 calc R . . . .
C23 C 0.4597(4) 0.54223(15) 0.35727(10) 0.0201(16) Uani 1 1 d . . . . .
C24 C 0.4064(4) 0.56289(18) 0.35212(10) 0.0280(18) Uani 1 1 d . . . . .
H24A H 0.4050 0.5646 0.3395 0.042 Uiso 1 1 calc GR . . . .
H24B H 0.4157 0.5810 0.3572 0.042 Uiso 1 1 calc GR . . . .
H24C H 0.3646 0.5562 0.3563 0.042 Uiso 1 1 calc GR . . . .
C25 C 0.6254(4) 0.55711(16) 0.35546(10) 0.0262(18) Uani 1 1 d . . . . .
H25A H 0.5860 0.5661 0.3509 0.031 Uiso 1 1 calc R . . . .
H25B H 0.6584 0.5571 0.3462 0.031 Uiso 1 1 calc R . . . .
C26 C 0.6505(4) 0.57349(16) 0.37106(10) 0.0231(17) Uani 1 1 d . . . . .
H26A H 0.6919 0.5654 0.3750 0.028 Uiso 1 1 calc R . . . .
H26B H 0.6585 0.5930 0.3677 0.028 Uiso 1 1 calc R . . . .
C27 C 0.5484(4) 0.59311(17) 0.38235(11) 0.0312(19) Uani 1 1 d . . . . .
H27A H 0.5303 0.5899 0.3709 0.047 Uiso 1 1 calc GR . . . .
H27B H 0.5655 0.6120 0.3830 0.047 Uiso 1 1 calc GR . . . .
H27C H 0.5145 0.5907 0.3910 0.047 Uiso 1 1 calc GR . . . .
C28 C 0.6332(4) 0.57994(16) 0.40261(10) 0.0267(18) Uani 1 1 d . . . . .
H28A H 0.5994 0.5811 0.4116 0.032 Uiso 1 1 calc R . . . .
H28B H 0.6537 0.5984 0.4017 0.032 Uiso 1 1 calc R . . . .
C29 C 0.6842(4) 0.55886(16) 0.40821(10) 0.0268(18) Uani 1 1 d . . . . .
H29A H 0.7248 0.5619 0.4017 0.032 Uiso 1 1 calc R . . . .
H29B H 0.6936 0.5610 0.4206 0.032 Uiso 1 1 calc R . . . .
C30 C 0.6509(4) 0.45967(17) 0.38980(10) 0.0248(17) Uani 1 1 d . . . . .
H30A H 0.6192 0.4538 0.3810 0.030 Uiso 1 1 calc R . . . .
H30B H 0.6606 0.4436 0.3973 0.030 Uiso 1 1 calc R . . . .
C31 C 0.7139(5) 0.47029(19) 0.38100(11) 0.034(2) Uani 1 1 d . . . . .
H31A H 0.7385 0.4544 0.3763 0.041 Uiso 1 1 calc R . . . .
H31B H 0.7028 0.4828 0.3713 0.041 Uiso 1 1 calc R . . . .
C32 C 0.7893(4) 0.5094(2) 0.38534(11) 0.038(2) Uani 1 1 d . . . . .
H32A H 0.7572 0.5220 0.3804 0.056 Uiso 1 1 calc GR . . . .
H32B H 0.8169 0.5021 0.3762 0.056 Uiso 1 1 calc GR . . . .
H32C H 0.8159 0.5195 0.3937 0.056 Uiso 1 1 calc GR . . . .
C33 C 0.8039(4) 0.46732(19) 0.40320(11) 0.032(2) Uani 1 1 d . . . . .
H33A H 0.8364 0.4789 0.4092 0.038 Uiso 1 1 calc R . . . .
H33B H 0.8267 0.4559 0.3945 0.038 Uiso 1 1 calc R . . . .
C34 C 0.7702(4) 0.44814(18) 0.41641(11) 0.0297(19) Uani 1 1 d . . . . .
H34A H 0.7529 0.4315 0.4105 0.036 Uiso 1 1 calc R . . . .
H34B H 0.8015 0.4420 0.4253 0.036 Uiso 1 1 calc R . . . .
C35 C 0.7902(4) 0.51580(17) 0.43973(10) 0.0235(17) Uani 1 1 d . . . . .
C36 C 0.8433(4) 0.53723(18) 0.44346(11) 0.0275(18) Uani 1 1 d . . . . .
H36A H 0.8847 0.5277 0.4449 0.041 Uiso 1 1 calc GR . . . .
H36B H 0.8327 0.5474 0.4540 0.041 Uiso 1 1 calc GR . . . .
H36C H 0.8463 0.5503 0.4338 0.041 Uiso 1 1 calc GR . . . .
C37 C 0.6060(4) 0.52300(16) 0.44272(10) 0.0232(17) Uani 1 1 d . . . . .
H37A H 0.5610 0.5178 0.4455 0.028 Uiso 1 1 calc R . . . .
H37B H 0.6046 0.5381 0.4341 0.028 Uiso 1 1 calc R . . . .
C38 C 0.6396(4) 0.53338(16) 0.45892(10) 0.0221(16) Uani 1 1 d . . . . .
H38A H 0.6130 0.5481 0.4643 0.027 Uiso 1 1 calc R . . . .
H38B H 0.6817 0.5416 0.4557 0.027 Uiso 1 1 calc R . . . .
C39 C 0.7003(4) 0.51948(18) 0.48488(11) 0.0291(19) Uani 1 1 d . . . . .
H39A H 0.7034 0.5058 0.4942 0.044 Uiso 1 1 calc GR . . . .
H39B H 0.6878 0.5374 0.4897 0.044 Uiso 1 1 calc GR . . . .
H39C H 0.7424 0.5212 0.4792 0.044 Uiso 1 1 calc GR . . . .
C40 C 0.5882(4) 0.50415(16) 0.48129(11) 0.0246(17) Uani 1 1 d . . . . .
H40A H 0.5511 0.5082 0.4736 0.030 Uiso 1 1 calc R . . . .
H40B H 0.5844 0.5161 0.4916 0.030 Uiso 1 1 calc R . . . .
C41 C 0.5867(4) 0.47314(16) 0.48678(10) 0.0231(17) Uani 1 1 d . . . . .
H41A H 0.6203 0.4696 0.4956 0.028 Uiso 1 1 calc R . . . .
H41B H 0.5441 0.4686 0.4919 0.028 Uiso 1 1 calc R . . . .
C42 C 0.5892(4) 0.42768(18) 0.42920(11) 0.0284(18) Uani 1 1 d . . . . .
H42A H 0.5782 0.4083 0.4261 0.034 Uiso 1 1 calc R . . . .
H42B H 0.6178 0.4353 0.4202 0.034 Uiso 1 1 calc R . . . .
C43 C 0.5267(4) 0.44540(17) 0.43065(12) 0.033(2) Uani 1 1 d . . . . .
H43A H 0.5381 0.4653 0.4305 0.040 Uiso 1 1 calc R . . . .
H43B H 0.4985 0.4416 0.4206 0.040 Uiso 1 1 calc R . . . .
C44 C 0.4558(4) 0.46481(17) 0.45341(13) 0.033(2) Uani 1 1 d . . . . .
H44A H 0.4876 0.4791 0.4562 0.050 Uiso 1 1 calc GR . . . .
H44B H 0.4306 0.4604 0.4637 0.050 Uiso 1 1 calc GR . . . .
H44C H 0.4268 0.4716 0.4444 0.050 Uiso 1 1 calc GR . . . .
C45 C 0.4411(4) 0.41618(17) 0.44516(13) 0.032(2) Uani 1 1 d . . . . .
H45A H 0.4149 0.4194 0.4347 0.038 Uiso 1 1 calc R . . . .
H45B H 0.4118 0.4161 0.4552 0.038 Uiso 1 1 calc R . . . .
C46 C 0.4767(4) 0.38752(17) 0.44374(12) 0.0277(18) Uani 1 1 d . . . . .
H46A H 0.4468 0.3724 0.4470 0.033 Uiso 1 1 calc R . . . .
H46B H 0.4910 0.3844 0.4317 0.033 Uiso 1 1 calc R . . . .
C47 C 0.4656(4) 0.40341(16) 0.48994(10) 0.0218(16) Uani 1 1 d . . . . .
C48 C 0.4083(4) 0.41187(17) 0.50130(13) 0.032(2) Uani 1 1 d . . . . .
H48A H 0.4164 0.4060 0.5132 0.048 Uiso 1 1 calc GR . . . .
H48B H 0.3689 0.4029 0.4970 0.048 Uiso 1 1 calc GR . . . .
H48C H 0.4030 0.4320 0.5009 0.048 Uiso 1 1 calc GR . . . .
C49 C 0.3523(6) 0.5337(3) 0.46398(17) 0.074(4) Uani 1 1 d . . . . .
H49A H 0.3398 0.5369 0.4520 0.112 Uiso 1 1 calc GR . . . .
H49B H 0.3214 0.5428 0.4717 0.112 Uiso 1 1 calc GR . . . .
H49C H 0.3523 0.5137 0.4663 0.112 Uiso 1 1 calc GR . . . .
C50 C 0.4172(5) 0.5449(2) 0.46701(12) 0.042(2) Uani 1 1 d . . . . .


_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
Al1 Dy1 3.378(2) . ?
Al1 Dy2 3.295(3) . ?
Al1 N3 2.130(7) . ?
Al1 O2 1.857(5) . ?
Al1 O6 1.889(5) . ?
Al1 O7 1.883(5) . ?
Al1 O8 1.913(6) . ?
Al1 O13 1.872(6) . ?
Al2 Dy2 3.380(3) . ?
Al2 Dy3 3.299(3) . ?
Al2 N5 2.143(7) . ?
Al2 O14 1.851(5) . ?
Al2 O15 1.874(5) . ?
Al2 O16 1.891(5) . ?
Al2 O17 1.906(6) . ?
Al2 O22 1.867(5) . ?
Al3 Dy3 3.387(3) . ?
Al3 Dy4 3.298(3) . ?
Al3 N8 2.146(7) . ?
Al3 O23 1.854(6) . ?
Al3 O24 1.882(5) . ?
Al3 O25 1.872(5) . ?
Al3 O26 1.918(6) . ?
Al3 O28 1.864(5) . ?
Al4 Dy1 3.281(3) 4 ?
Al4 Dy4 3.382(3) . ?
Al4 N12 2.140(7) . ?
Al4 O1 1.870(5) 4 ?
Al4 O29 1.856(5) . ?
Al4 O33 1.887(5) . ?
Al4 O34 1.877(5) . ?
Al4 O35 1.911(6) . ?
Dy1 Al4 3.281(3) 4 ?
Dy1 N1 2.598(6) . ?
Dy1 N2 2.867(6) . ?
Dy1 O1 2.290(5) . ?
Dy1 O2 2.330(5) . ?
Dy1 O3 2.433(5) . ?
Dy1 O5 2.477(6) . ?
Dy1 O6 2.319(5) . ?
Dy1 O34 2.279(5) 4 ?
Dy1 O36 2.375(5) 4 ?
Dy2 N4 2.594(6) . ?
Dy2 N6 2.863(7) . ?
Dy2 O7 2.292(5) . ?
Dy2 O9 2.358(5) . ?
Dy2 O10 2.441(6) . ?
Dy2 O12 2.486(6) . ?
Dy2 O13 2.298(5) . ?
Dy2 O14 2.325(5) . ?
Dy2 O15 2.324(5) . ?
Dy3 N7 2.576(6) . ?
Dy3 N9 2.881(7) . ?
Dy3 O16 2.290(5) . ?
Dy3 O18 2.365(5) . ?
Dy3 O19 2.480(6) . ?
Dy3 O21 2.447(5) . ?
Dy3 O22 2.293(5) . ?
Dy3 O23 2.315(5) . ?
Dy3 O24 2.329(5) . ?
Dy4 N10 2.592(6) . ?
Dy4 N11 2.882(6) . ?
Dy4 O25 2.326(5) . ?
Dy4 O27 2.367(5) . ?
Dy4 O28 2.284(5) . ?
Dy4 O29 2.316(5) . ?
Dy4 O30 2.478(5) . ?
Dy4 O32 2.456(5) . ?
Dy4 O33 2.314(5) . ?
N1 C2 1.497(11) . ?
N1 C3 1.480(12) . ?
N1 C4 1.448(11) . ?
N2 O3 1.262(8) . ?
N2 O4 1.221(8) . ?
N2 O5 1.287(8) . ?
N3 C7 1.494(11) . ?
N3 C8 1.474(11) . ?
N3 C9 1.495(10) . ?
N4 C14 1.476(10) . ?
N4 C15 1.484(10) . ?
N4 C16 1.480(11) . ?
N5 C19 1.504(10) . ?
N5 C20 1.478(10) . ?
N5 C21 1.480(10) . ?
N6 O10 1.279(9) . ?
N6 O11 1.243(9) . ?
N6 O12 1.256(9) . ?
N7 C26 1.481(9) . ?
N7 C27 1.476(10) . ?
N7 C28 1.479(10) . ?
N8 C31 1.505(11) . ?
N8 C32 1.472(11) . ?
N8 C33 1.484(10) . ?
N9 O19 1.272(9) . ?
N9 O20 1.219(9) . ?
N9 O21 1.273(9) . ?
N10 C38 1.493(9) . ?
N10 C39 1.471(10) . ?
N10 C40 1.481(10) . ?
N11 O30 1.271(9) . ?
N11 O31 1.234(8) . ?
N11 O32 1.259(8) . ?
N12 C43 1.483(11) . ?
N12 C44 1.497(11) . ?
N12 C45 1.474(10) . ?
N13 C50 1.130(13) . ?
O1 Al4 1.870(5) 4 ?
O1 C1 1.427(9) . ?
O2 C5 1.395(9) . ?
O6 C6 1.406(9) . ?
O7 C10 1.415(10) . ?
O8 C11 1.279(9) . ?
O9 C11 1.241(9) . ?
O13 C13 1.431(9) . ?
O14 C17 1.415(9) . ?
O15 C18 1.414(9) . ?
O16 C22 1.406(9) . ?
O17 C23 1.262(9) . ?
O18 C23 1.271(9) . ?
O22 C25 1.430(9) . ?
O23 C29 1.437(9) . ?
O24 C30 1.420(9) . ?
O25 C34 1.417(9) . ?
O26 C35 1.276(9) . ?
O27 C35 1.233(9) . ?
O28 C37 1.420(8) . ?
O29 C41 1.411(9) . ?
O33 C42 1.418(9) . ?
O34 Dy1 2.279(5) 4 ?
O34 C46 1.412(9) . ?
O35 C47 1.268(9) . ?
O36 Dy1 2.375(5) 4 ?
O36 C47 1.252(9) . ?
C1 C2 1.470(13) . ?
C4 C5 1.450(14) . ?
C6 C7 1.526(11) . ?
C9 C10 1.530(12) . ?
C11 C12 1.515(11) . ?
C13 C14 1.500(11) . ?
C16 C17 1.491(12) . ?
C18 C19 1.525(11) . ?
C21 C22 1.531(11) . ?
C23 C24 1.510(11) . ?
C25 C26 1.506(11) . ?
C28 C29 1.498(11) . ?
C30 C31 1.528(12) . ?
C33 C34 1.517(12) . ?
C35 C36 1.505(11) . ?
C37 C38 1.490(11) . ?
C40 C41 1.525(10) . ?
C42 C43 1.524(12) . ?
C45 C46 1.539(11) . ?
C47 C48 1.503(11) . ?
C49 C50 1.439(15) . ?

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
Dy2 Al1 Dy1 131.28(7) . . ?
N3 Al1 Dy1 95.5(2) . . ?
N3 Al1 Dy2 122.8(2) . . ?
O2 Al1 Dy1 41.26(16) . . ?
O2 Al1 Dy2 139.42(19) . . ?
O2 Al1 N3 96.7(3) . . ?
O2 Al1 O6 81.9(2) . . ?
O2 Al1 O7 177.1(3) . . ?
O2 Al1 O8 90.1(2) . . ?
O2 Al1 O13 98.0(2) . . ?
O6 Al1 Dy1 41.20(15) . . ?
O6 Al1 Dy2 109.07(17) . . ?
O6 Al1 N3 83.7(3) . . ?
O6 Al1 O8 166.1(3) . . ?
O7 Al1 Dy1 136.20(18) . . ?
O7 Al1 Dy2 42.50(16) . . ?
O7 Al1 N3 81.9(3) . . ?
O7 Al1 O6 95.4(2) . . ?
O7 Al1 O8 92.3(2) . . ?
O8 Al1 Dy1 131.28(19) . . ?
O8 Al1 Dy2 84.37(17) . . ?
O8 Al1 N3 86.0(3) . . ?
O13 Al1 Dy1 95.98(18) . . ?
O13 Al1 Dy2 42.61(16) . . ?
O13 Al1 N3 165.2(3) . . ?
O13 Al1 O6 98.9(2) . . ?
O13 Al1 O7 83.4(2) . . ?
O13 Al1 O8 93.4(2) . . ?
Dy3 Al2 Dy2 132.57(7) . . ?
N5 Al2 Dy2 95.40(19) . . ?
N5 Al2 Dy3 121.80(19) . . ?
O14 Al2 Dy2 41.00(16) . . ?
O14 Al2 Dy3 139.06(19) . . ?
O14 Al2 N5 97.9(3) . . ?
O14 Al2 O15 81.8(2) . . ?
O14 Al2 O16 177.3(3) . . ?
O14 Al2 O17 89.2(2) . . ?
O14 Al2 O22 98.3(2) . . ?
O15 Al2 Dy2 41.17(16) . . ?
O15 Al2 Dy3 109.88(17) . . ?
O15 Al2 N5 83.8(2) . . ?
O15 Al2 O16 95.6(2) . . ?
O15 Al2 O17 165.6(3) . . ?
O16 Al2 Dy2 136.46(18) . . ?
O16 Al2 Dy3 42.37(15) . . ?
O16 Al2 N5 81.3(2) . . ?
O16 Al2 O17 93.3(2) . . ?
O17 Al2 Dy2 130.03(19) . . ?
O17 Al2 Dy3 84.31(17) . . ?
O17 Al2 N5 86.4(3) . . ?
O22 Al2 Dy2 96.89(17) . . ?
O22 Al2 Dy3 42.30(15) . . ?
O22 Al2 N5 163.8(3) . . ?
O22 Al2 O15 98.7(2) . . ?
O22 Al2 O16 82.6(2) . . ?
O22 Al2 O17 93.7(2) . . ?
Dy4 Al3 Dy3 132.15(7) . . ?
N8 Al3 Dy3 95.31(19) . . ?
N8 Al3 Dy4 123.5(2) . . ?
O23 Al3 Dy3 40.49(16) . . ?
O23 Al3 Dy4 138.17(18) . . ?
O23 Al3 N8 97.0(3) . . ?
O23 Al3 O24 81.2(2) . . ?
O23 Al3 O25 177.7(3) . . ?
O23 Al3 O26 90.0(2) . . ?
O23 Al3 O28 97.9(2) . . ?
O24 Al3 Dy3 41.21(16) . . ?
O24 Al3 Dy4 110.94(18) . . ?
O24 Al3 N8 83.5(3) . . ?
O24 Al3 O26 165.0(3) . . ?
O25 Al3 Dy3 137.44(19) . . ?
O25 Al3 Dy4 43.39(16) . . ?
O25 Al3 N8 81.9(2) . . ?
O25 Al3 O24 96.6(2) . . ?
O25 Al3 O26 92.0(2) . . ?
O26 Al3 Dy3 130.35(19) . . ?
O26 Al3 Dy4 83.69(17) . . ?
O26 Al3 N8 85.6(3) . . ?
O28 Al3 Dy3 95.83(17) . . ?
O28 Al3 Dy4 42.00(16) . . ?
O28 Al3 N8 165.1(3) . . ?
O28 Al3 O24 98.5(2) . . ?
O28 Al3 O25 83.1(2) . . ?
O28 Al3 O26 94.7(2) . . ?
Dy1 Al4 Dy4 130.16(7) 4 . ?
N12 Al4 Dy1 122.0(2) . 4 ?
N12 Al4 Dy4 96.8(2) . . ?
O1 Al4 Dy1 42.71(16) 4 4 ?
O1 Al4 Dy4 95.13(17) 4 . ?
O1 Al4 N12 164.6(3) 4 . ?
O1 Al4 O33 98.8(2) 4 . ?
O1 Al4 O34 83.1(2) 4 . ?
O1 Al4 O35 93.2(2) 4 . ?
O29 Al4 Dy1 140.38(19) . 4 ?
O29 Al4 Dy4 40.69(16) . . ?
O29 Al4 N12 96.8(3) . . ?
O29 Al4 O1 98.6(2) . 4 ?
O29 Al4 O33 80.8(2) . . ?
O29 Al4 O34 174.5(3) . . ?
O29 Al4 O35 91.7(2) . . ?
O33 Al4 Dy1 108.61(17) . 4 ?
O33 Al4 Dy4 40.93(15) . . ?
O33 Al4 N12 84.1(3) . . ?
O33 Al4 O35 166.7(3) . . ?
O34 Al4 Dy1 42.41(15) . 4 ?
O34 Al4 Dy4 134.10(19) . . ?
O34 Al4 N12 81.6(2) . . ?
O34 Al4 O33 93.8(2) . . ?
O34 Al4 O35 93.4(2) . . ?
O35 Al4 Dy1 84.20(17) . 4 ?
O35 Al4 Dy4 132.39(19) . . ?
O35 Al4 N12 85.9(3) . . ?
Al4 Dy1 Al1 120.91(6) 4 . ?
N1 Dy1 Al1 99.03(15) . . ?
N1 Dy1 Al4 98.32(14) . 4 ?
N1 Dy1 N2 106.29(19) . . ?
N2 Dy1 Al1 91.67(14) . . ?
N2 Dy1 Al4 135.29(14) . 4 ?
O1 Dy1 Al1 104.87(13) . . ?
O1 Dy1 Al4 33.62(13) . 4 ?
O1 Dy1 N1 71.50(18) . . ?
O1 Dy1 N2 163.46(18) . . ?
O1 Dy1 O2 99.27(18) . . ?
O1 Dy1 O3 149.85(17) . . ?
O1 Dy1 O5 147.11(18) . . ?
O1 Dy1 O6 99.54(17) . . ?
O1 Dy1 O36 81.31(18) . 4 ?
O2 Dy1 Al1 31.70(13) . . ?
O2 Dy1 Al4 129.31(13) . 4 ?
O2 Dy1 N1 67.86(18) . . ?
O2 Dy1 N2 94.77(18) . . ?
O2 Dy1 O3 80.63(18) . . ?
O2 Dy1 O5 111.09(18) . . ?
O2 Dy1 O36 141.03(18) . 4 ?
O3 Dy1 Al1 90.86(14) . . ?
O3 Dy1 Al4 147.67(14) . 4 ?
O3 Dy1 N1 80.84(19) . . ?
O3 Dy1 N2 25.93(17) . . ?
O3 Dy1 O5 52.44(18) . . ?
O5 Dy1 Al1 95.14(14) . . ?
O5 Dy1 Al4 113.49(14) . 4 ?
O5 Dy1 N1 131.26(19) . . ?
O5 Dy1 N2 26.61(18) . . ?
O6 Dy1 Al1 32.46(13) . . ?
O6 Dy1 Al4 98.66(13) . 4 ?
O6 Dy1 N1 128.47(19) . . ?
O6 Dy1 N2 94.47(17) . . ?
O6 Dy1 O2 63.76(17) . . ?
O6 Dy1 O3 107.10(18) . . ?
O6 Dy1 O5 83.48(18) . . ?
O6 Dy1 O36 155.05(18) . 4 ?
O34 Dy1 Al1 114.48(14) 4 . ?
O34 Dy1 Al4 33.74(13) 4 4 ?
O34 Dy1 N1 130.77(19) 4 . ?
O34 Dy1 N2 107.58(18) 4 . ?
O34 Dy1 O1 65.87(17) 4 . ?
O34 Dy1 O2 141.28(18) 4 . ?
O34 Dy1 O3 130.52(18) 4 . ?
O34 Dy1 O5 82.21(18) 4 . ?
O34 Dy1 O6 82.92(18) 4 . ?
O34 Dy1 O36 74.64(19) 4 4 ?
O36 Dy1 Al1 170.38(13) 4 . ?
O36 Dy1 Al4 68.24(13) 4 4 ?
O36 Dy1 N1 75.7(2) 4 . ?
O36 Dy1 N2 82.28(18) 4 . ?
O36 Dy1 O3 80.42(18) 4 . ?
O36 Dy1 O5 82.81(19) 4 . ?
Al1 Dy2 Al2 120.34(6) . . ?
N4 Dy2 Al1 99.46(15) . . ?
N4 Dy2 Al2 99.07(15) . . ?
N4 Dy2 N6 104.1(2) . . ?
N6 Dy2 Al1 135.22(16) . . ?
N6 Dy2 Al2 92.94(14) . . ?
O7 Dy2 Al1 33.71(13) . . ?
O7 Dy2 Al2 112.03(13) . . ?
O7 Dy2 N4 132.39(19) . . ?
O7 Dy2 N6 109.1(2) . . ?
O7 Dy2 O9 75.21(18) . . ?
O7 Dy2 O10 132.29(19) . . ?
O7 Dy2 O12 84.34(18) . . ?
O7 Dy2 O13 65.92(18) . . ?
O7 Dy2 O14 137.19(18) . . ?
O7 Dy2 O15 81.90(18) . . ?
O9 Dy2 Al1 67.86(13) . . ?
O9 Dy2 Al2 171.74(13) . . ?
O9 Dy2 N4 77.7(2) . . ?
O9 Dy2 N6 80.61(19) . . ?
O9 Dy2 O10 78.85(18) . . ?
O9 Dy2 O12 80.9(2) . . ?
O10 Dy2 Al1 146.26(14) . . ?
O10 Dy2 Al2 93.07(14) . . ?
O10 Dy2 N4 78.0(2) . . ?
O10 Dy2 N6 26.4(2) . . ?
O10 Dy2 O12 52.23(19) . . ?
O12 Dy2 Al1 114.53(14) . . ?
O12 Dy2 Al2 95.59(15) . . ?
O12 Dy2 N4 128.7(2) . . ?
O12 Dy2 N6 25.9(2) . . ?
O13 Dy2 Al1 33.47(13) . . ?
O13 Dy2 Al2 107.10(14) . . ?
O13 Dy2 N4 71.07(19) . . ?
O13 Dy2 N6 159.82(18) . . ?
O13 Dy2 O9 79.22(18) . . ?
O13 Dy2 O10 145.12(18) . . ?
O13 Dy2 O12 147.54(19) . . ?
O13 Dy2 O14 98.64(18) . . ?
O13 Dy2 O15 105.27(18) . . ?
O14 Dy2 Al1 126.92(13) . . ?
O14 Dy2 Al2 31.47(13) . . ?
O14 Dy2 N4 67.74(19) . . ?
O14 Dy2 N6 97.3(2) . . ?
O14 Dy2 O9 143.84(18) . . ?
O14 Dy2 O10 83.77(19) . . ?
O14 Dy2 O12 112.46(19) . . ?
O15 Dy2 Al1 100.61(13) . . ?
O15 Dy2 Al2 32.07(13) . . ?
O15 Dy2 N4 129.70(19) . . ?
O15 Dy2 N6 92.91(18) . . ?
O15 Dy2 O9 152.48(19) . . ?
O15 Dy2 O10 106.74(18) . . ?
O15 Dy2 O12 81.85(19) . . ?
O15 Dy2 O14 63.27(17) . . ?
Al2 Dy3 Al3 122.56(6) . . ?
N7 Dy3 Al2 99.24(14) . . ?
N7 Dy3 Al3 98.40(15) . . ?
N7 Dy3 N9 102.2(2) . . ?
N9 Dy3 Al2 132.81(14) . . ?
N9 Dy3 Al3 95.17(14) . . ?
O16 Dy3 Al2 33.81(13) . . ?
O16 Dy3 Al3 112.50(13) . . ?
O16 Dy3 N7 132.60(19) . . ?
O16 Dy3 N9 109.44(19) . . ?
O16 Dy3 O18 75.95(18) . . ?
O16 Dy3 O19 84.93(18) . . ?
O16 Dy3 O21 132.77(18) . . ?
O16 Dy3 O22 65.51(17) . . ?
O16 Dy3 O23 136.75(18) . . ?
O16 Dy3 O24 82.36(17) . . ?
O18 Dy3 Al2 67.56(13) . . ?
O18 Dy3 Al3 169.87(13) . . ?
O18 Dy3 N7 78.45(19) . . ?
O18 Dy3 N9 76.29(18) . . ?
O18 Dy3 O19 77.94(19) . . ?
O18 Dy3 O21 76.46(18) . . ?
O19 Dy3 Al2 113.79(14) . . ?
O19 Dy3 Al3 96.84(14) . . ?
O19 Dy3 N7 127.28(19) . . ?
O19 Dy3 N9 26.10(19) . . ?
O21 Dy3 Al2 143.80(13) . . ?
O21 Dy3 Al3 93.47(14) . . ?
O21 Dy3 N7 76.75(19) . . ?
O21 Dy3 N9 26.05(19) . . ?
O21 Dy3 O19 52.14(18) . . ?
O22 Dy3 Al2 33.23(13) . . ?
O22 Dy3 Al3 109.18(13) . . ?
O22 Dy3 N7 70.91(18) . . ?
O22 Dy3 N9 155.30(18) . . ?
O22 Dy3 O18 79.07(17) . . ?
O22 Dy3 O19 146.13(18) . . ?
O22 Dy3 O21 142.59(18) . . ?
O22 Dy3 O23 99.33(18) . . ?
O22 Dy3 O24 107.39(17) . . ?
O23 Dy3 Al2 127.59(13) . . ?
O23 Dy3 Al3 31.32(13) . . ?
O23 Dy3 N7 67.14(19) . . ?
O23 Dy3 N9 99.49(19) . . ?
O23 Dy3 O18 143.73(18) . . ?
O23 Dy3 O19 113.89(18) . . ?
O23 Dy3 O21 84.61(18) . . ?
O23 Dy3 O24 63.12(17) . . ?
O24 Dy3 Al2 102.70(13) . . ?
O24 Dy3 Al3 32.16(12) . . ?
O24 Dy3 N7 129.22(19) . . ?
O24 Dy3 N9 95.35(18) . . ?
O24 Dy3 O18 152.33(17) . . ?
O24 Dy3 O19 83.27(18) . . ?
O24 Dy3 O21 107.46(18) . . ?
Al3 Dy4 Al4 120.83(6) . . ?
N10 Dy4 Al3 97.40(14) . . ?
N10 Dy4 Al4 99.46(14) . . ?
N10 Dy4 N11 103.5(2) . . ?
N11 Dy4 Al3 136.04(14) . . ?
N11 Dy4 Al4 93.46(14) . . ?
O25 Dy4 Al3 33.57(13) . . ?
O25 Dy4 Al4 113.49(14) . . ?
O25 Dy4 N10 130.03(18) . . ?
O25 Dy4 N11 110.51(19) . . ?
O25 Dy4 O27 74.90(18) . . ?
O25 Dy4 O30 86.01(18) . . ?
O25 Dy4 O32 133.41(18) . . ?
O27 Dy4 Al3 68.04(13) . . ?
O27 Dy4 Al4 170.90(13) . . ?
O27 Dy4 N10 76.37(19) . . ?
O27 Dy4 N11 79.85(18) . . ?
O27 Dy4 O30 81.09(19) . . ?
O27 Dy4 O32 79.34(18) . . ?
O28 Dy4 Al3 33.11(13) . . ?
O28 Dy4 Al4 105.37(13) . . ?
O28 Dy4 N10 70.77(18) . . ?
O28 Dy4 N11 160.90(18) . . ?
O28 Dy4 O25 65.05(17) . . ?
O28 Dy4 O27 81.08(18) . . ?
O28 Dy4 O29 100.78(18) . . ?
O28 Dy4 O30 149.11(18) . . ?
O28 Dy4 O32 146.56(18) . . ?
O28 Dy4 O33 97.58(17) . . ?
O29 Dy4 Al3 130.16(13) . . ?
O29 Dy4 Al4 31.50(13) . . ?
O29 Dy4 N10 68.77(18) . . ?
O29 Dy4 N11 93.59(19) . . ?
O29 Dy4 O25 140.61(18) . . ?
O29 Dy4 O27 141.95(18) . . ?
O29 Dy4 O30 108.79(19) . . ?
O29 Dy4 O32 79.20(19) . . ?
O30 Dy4 Al3 116.16(14) . . ?
O30 Dy4 Al4 95.64(15) . . ?
O30 Dy4 N10 128.27(19) . . ?
O30 Dy4 N11 26.06(19) . . ?
O32 Dy4 Al3 147.09(14) . . ?
O32 Dy4 Al4 91.95(14) . . ?
O32 Dy4 N10 78.41(19) . . ?
O32 Dy4 N11 25.73(19) . . ?
O32 Dy4 O30 51.77(18) . . ?
O33 Dy4 Al3 97.12(13) . . ?
O33 Dy4 Al4 32.30(13) . . ?
O33 Dy4 N10 127.24(19) . . ?
O33 Dy4 N11 100.11(18) . . ?
O33 Dy4 O25 81.68(18) . . ?
O33 Dy4 O27 154.77(18) . . ?
O33 Dy4 O29 63.21(18) . . ?
O33 Dy4 O30 88.14(19) . . ?
O33 Dy4 O32 111.50(18) . . ?
C2 N1 Dy1 105.0(5) . . ?
C3 N1 Dy1 114.7(6) . . ?
C3 N1 C2 104.6(8) . . ?
C4 N1 Dy1 109.9(5) . . ?
C4 N1 C2 112.4(9) . . ?
C4 N1 C3 110.1(8) . . ?
O3 N2 Dy1 57.5(3) . . ?
O3 N2 O5 116.7(6) . . ?
O4 N2 Dy1 172.9(5) . . ?
O4 N2 O3 121.9(6) . . ?
O4 N2 O5 121.4(6) . . ?
O5 N2 Dy1 59.5(3) . . ?
C7 N3 Al1 106.1(5) . . ?
C7 N3 C9 111.0(7) . . ?
C8 N3 Al1 115.9(6) . . ?
C8 N3 C7 110.4(7) . . ?
C8 N3 C9 108.7(6) . . ?
C9 N3 Al1 104.7(5) . . ?
C14 N4 Dy2 104.2(4) . . ?
C14 N4 C15 109.9(6) . . ?
C14 N4 C16 110.7(6) . . ?
C15 N4 Dy2 117.7(5) . . ?
C16 N4 Dy2 106.0(5) . . ?
C16 N4 C15 108.2(6) . . ?
C19 N5 Al2 105.5(5) . . ?
C20 N5 Al2 116.7(5) . . ?
C20 N5 C19 108.4(6) . . ?
C20 N5 C21 109.4(6) . . ?
C21 N5 Al2 104.3(4) . . ?
C21 N5 C19 112.6(6) . . ?
O10 N6 Dy2 58.1(4) . . ?
O11 N6 Dy2 175.0(6) . . ?
O11 N6 O10 121.4(8) . . ?
O11 N6 O12 120.9(8) . . ?
O12 N6 Dy2 60.0(4) . . ?
O12 N6 O10 117.6(7) . . ?
C26 N7 Dy3 104.7(4) . . ?
C27 N7 Dy3 116.0(5) . . ?
C27 N7 C26 110.3(6) . . ?
C27 N7 C28 108.2(6) . . ?
C28 N7 Dy3 106.3(4) . . ?
C28 N7 C26 111.3(6) . . ?
C31 N8 Al3 105.5(5) . . ?
C32 N8 Al3 115.5(5) . . ?
C32 N8 C31 109.0(7) . . ?
C32 N8 C33 110.4(6) . . ?
C33 N8 Al3 103.4(5) . . ?
C33 N8 C31 112.9(7) . . ?
O19 N9 Dy3 59.1(4) . . ?
O19 N9 O21 116.6(6) . . ?
O20 N9 Dy3 177.8(6) . . ?
O20 N9 O19 122.2(7) . . ?
O20 N9 O21 121.2(7) . . ?
O21 N9 Dy3 57.6(3) . . ?
C38 N10 Dy4 105.5(4) . . ?
C39 N10 Dy4 113.7(5) . . ?
C39 N10 C38 109.4(6) . . ?
C39 N10 C40 109.1(6) . . ?
C40 N10 Dy4 109.7(4) . . ?
C40 N10 C38 109.4(6) . . ?
O30 N11 Dy4 58.9(3) . . ?
O31 N11 Dy4 177.6(6) . . ?
O31 N11 O30 121.3(7) . . ?
O31 N11 O32 122.0(7) . . ?
O32 N11 Dy4 57.9(3) . . ?
O32 N11 O30 116.7(6) . . ?
C43 N12 Al4 105.3(5) . . ?
C43 N12 C44 109.3(6) . . ?
C44 N12 Al4 115.8(5) . . ?
C45 N12 Al4 104.8(5) . . ?
C45 N12 C43 113.9(7) . . ?
C45 N12 C44 107.9(6) . . ?
Al4 O1 Dy1 103.7(2) 4 . ?
C1 O1 Al4 125.7(5) . 4 ?
C1 O1 Dy1 119.2(4) . . ?
Al1 O2 Dy1 107.0(2) . . ?
C5 O2 Al1 132.7(5) . . ?
C5 O2 Dy1 119.6(5) . . ?
N2 O3 Dy1 96.6(4) . . ?
N2 O5 Dy1 93.9(4) . . ?
Al1 O6 Dy1 106.3(2) . . ?
C6 O6 Al1 112.1(5) . . ?
C6 O6 Dy1 122.0(4) . . ?
Al1 O7 Dy2 103.8(2) . . ?
C10 O7 Al1 120.2(5) . . ?
C10 O7 Dy2 131.4(5) . . ?
C11 O8 Al1 129.6(5) . . ?
C11 O9 Dy2 132.5(5) . . ?
N6 O10 Dy2 95.5(4) . . ?
N6 O12 Dy2 94.1(5) . . ?
Al1 O13 Dy2 103.9(2) . . ?
C13 O13 Al1 121.3(4) . . ?
C13 O13 Dy2 118.1(4) . . ?
Al2 O14 Dy2 107.5(2) . . ?
C17 O14 Al2 128.6(5) . . ?
C17 O14 Dy2 123.8(4) . . ?
Al2 O15 Dy2 106.8(2) . . ?
C18 O15 Al2 111.5(4) . . ?
C18 O15 Dy2 123.3(4) . . ?
Al2 O16 Dy3 103.8(2) . . ?
C22 O16 Al2 120.1(4) . . ?
C22 O16 Dy3 130.1(4) . . ?
C23 O17 Al2 131.3(5) . . ?
C23 O18 Dy3 132.5(5) . . ?
N9 O19 Dy3 94.8(4) . . ?
N9 O21 Dy3 96.4(4) . . ?
Al2 O22 Dy3 104.5(2) . . ?
C25 O22 Al2 121.4(4) . . ?
C25 O22 Dy3 118.8(4) . . ?
Al3 O23 Dy3 108.2(2) . . ?
C29 O23 Al3 125.9(5) . . ?
C29 O23 Dy3 125.7(4) . . ?
Al3 O24 Dy3 106.6(2) . . ?
C30 O24 Al3 111.3(4) . . ?
C30 O24 Dy3 123.7(4) . . ?
Al3 O25 Dy4 103.0(2) . . ?
C34 O25 Al3 120.6(5) . . ?
C34 O25 Dy4 130.8(5) . . ?
C35 O26 Al3 130.5(5) . . ?
C35 O27 Dy4 131.7(5) . . ?
Al3 O28 Dy4 104.9(2) . . ?
C37 O28 Al3 127.9(5) . . ?
C37 O28 Dy4 119.8(4) . . ?
Al4 O29 Dy4 107.8(2) . . ?
C41 O29 Al4 132.9(4) . . ?
C41 O29 Dy4 118.7(4) . . ?
N11 O30 Dy4 95.0(4) . . ?
N11 O32 Dy4 96.4(4) . . ?
Al4 O33 Dy4 106.8(2) . . ?
C42 O33 Al4 112.3(5) . . ?
C42 O33 Dy4 120.9(4) . . ?
Al4 O34 Dy1 103.8(2) . 4 ?
C46 O34 Al4 120.3(5) . . ?
C46 O34 Dy1 130.4(4) . 4 ?
C47 O35 Al4 130.0(5) . . ?
C47 O36 Dy1 130.8(5) . 4 ?
O1 C1 C2 114.5(7) . . ?
C1 C2 N1 113.7(8) . . ?
N1 C4 C5 114.1(9) . . ?
O2 C5 C4 111.9(7) . . ?
O6 C6 C7 108.6(6) . . ?
N3 C7 C6 110.6(6) . . ?
N3 C9 C10 109.2(6) . . ?
O7 C10 C9 109.1(7) . . ?
O8 C11 C12 115.8(7) . . ?
O9 C11 O8 125.4(7) . . ?
O9 C11 C12 118.7(7) . . ?
O13 C13 C14 110.6(6) . . ?
N4 C14 C13 111.2(7) . . ?
N4 C16 C17 112.5(7) . . ?
O14 C17 C16 111.6(7) . . ?
O15 C18 C19 108.2(6) . . ?
N5 C19 C18 109.9(6) . . ?
N5 C21 C22 109.1(6) . . ?
O16 C22 C21 109.3(6) . . ?
O17 C23 O18 123.2(7) . . ?
O17 C23 C24 118.3(7) . . ?
O18 C23 C24 118.5(7) . . ?
O22 C25 C26 110.2(6) . . ?
N7 C26 C25 110.6(6) . . ?
N7 C28 C29 113.0(6) . . ?
O23 C29 C28 108.3(6) . . ?
O24 C30 C31 107.4(6) . . ?
N8 C31 C30 109.7(6) . . ?
N8 C33 C34 111.0(7) . . ?
O25 C34 C33 108.5(7) . . ?
O26 C35 C36 115.5(7) . . ?
O27 C35 O26 125.0(7) . . ?
O27 C35 C36 119.5(7) . . ?
O28 C37 C38 111.3(6) . . ?
C37 C38 N10 112.3(6) . . ?
N10 C40 C41 109.7(6) . . ?
O29 C41 C40 109.2(6) . . ?
O33 C42 C43 107.9(7) . . ?
N12 C43 C42 110.9(6) . . ?
N12 C45 C46 109.1(6) . . ?
O34 C46 C45 109.0(6) . . ?
O35 C47 C48 116.4(7) . . ?
O36 C47 O35 125.6(7) . . ?
O36 C47 C48 118.0(7) . . ?
N13 C50 C49 179.4(13) . . ?


# SQUEEZE RESULTS (Version =  91117)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.377 0.125 0.375 1338 384 ' '
2 0.877 0.125 0.875 1338 384 ' '
3 0.544 0.125 0.125 692 216 ' '
4 0.044 0.125 0.625 692 216 ' '
5 0.121 0.375 0.125 1338 384 ' '
6 0.621 0.375 0.625 1338 384 ' '
7 0.456 0.375 0.375 692 216 ' '
8 0.956 0.375 0.875 692 216 ' '
9 0.877 0.625 0.375 1338 384 ' '
10 0.377 0.625 0.875 1338 384 ' '
11 0.044 0.625 0.125 692 216 ' '
12 0.544 0.625 0.625 692 216 ' '
13 0.621 0.875 0.125 1338 384 ' '
14 0.121 0.875 0.625 1338 384 ' '
15 0.956 0.875 0.375 692 216 ' '
16 0.456 0.875 0.875 692 216 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
_exptl_crystal_preparation       'Magnetic properties'
