# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2016

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1474035'
_audit_update_record             
;
2016-04-14 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H17 Eu O7'
_chemical_formula_weight         605.37

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fddd

loop_
_symmetry_equiv_pos_as_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                   22.503(5)
_cell_length_b                   28.973(6)
_cell_length_c                   29.063(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     18948(7)
_cell_formula_units_Z            32
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    12320
_cell_measurement_theta_min      1.3430
_cell_measurement_theta_max      27.4841

_exptl_crystal_description       block
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.09
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9536
_exptl_absorpt_coefficient_mu    2.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8716
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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 dtetector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '15x15 microns'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51201
_diffrn_reflns_av_R_equivalents  0.0539
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         27.49
_reflns_number_total             5443
_reflns_number_gt                5344
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0506P)²+761.1179P] 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         5443
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0851
_refine_ls_wR_factor_ref         0.1822
_refine_ls_wR_factor_gt          0.1812
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_restrained_S_all      1.189
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.055245(19) 0.223194(15) 0.201504(17) 0.04826(17) Uani 1 1 d . . .
O1 O 0.1542(3) 0.2143(5) 0.1814(3) 0.112(4) Uani 1 1 d . . .
O1W O 0.0611(7) 0.1532(4) 0.1519(5) 0.172(7) Uani 1 1 d . . .
H1WA H 0.0488 0.1599 0.1251 0.206 Uiso 1 1 d R . .
H1WB H 0.0665 0.1408 0.1781 0.206 Uiso 1 1 d R . .
O2 O 0.2023(3) 0.2512(3) 0.1222(2) 0.071(2) Uani 1 1 d . . .
O3 O 0.6445(3) 0.4857(3) 0.2578(4) 0.093(3) Uani 1 1 d . . .
O4 O 0.7072(4) 0.4496(3) 0.3072(3) 0.079(2) Uani 1 1 d . . .
O5 O 0.4987(3) 0.0430(2) 0.4653(3) 0.0675(19) Uani 1 1 d . . .
O6 O 0.5665(3) 0.0886(3) 0.4949(3) 0.073(2) Uani 1 1 d . . .
C1 C 0.2000(5) 0.2370(5) 0.1631(4) 0.079(4) Uani 1 1 d . . .
C2 C 0.2527(4) 0.2435(5) 0.1928(3) 0.066(3) Uani 1 1 d . . .
C3 C 0.3000(5) 0.2697(4) 0.1782(4) 0.066(3) Uani 1 1 d . . .
H3 H 0.2989 0.2830 0.1491 0.079 Uiso 1 1 calc R . .
C4 C 0.3492(5) 0.2766(4) 0.2057(4) 0.075(3) Uani 1 1 d . . .
H4 H 0.3797 0.2957 0.1956 0.090 Uiso 1 1 calc R . .
C5 C 0.3534(5) 0.2551(5) 0.2485(4) 0.076(3) Uani 1 1 d . . .
C6 C 0.3050(5) 0.2293(5) 0.2627(4) 0.080(4) Uani 1 1 d . . .
H6 H 0.3061 0.2149 0.2912 0.096 Uiso 1 1 calc R . .
C7 C 0.2560(5) 0.2247(5) 0.2359(4) 0.079(4) Uani 1 1 d . . .
H7 H 0.2236 0.2083 0.2472 0.095 Uiso 1 1 calc R . .
C8 C 0.4074(5) 0.2583(4) 0.2773(4) 0.064(3) Uani 1 1 d . . .
C9 C 0.4445(5) 0.2972(4) 0.2747(4) 0.078(4) Uani 1 1 d . . .
H9 H 0.4346 0.3212 0.2549 0.093 Uiso 1 1 calc R . .
C10 C 0.4959(5) 0.3002(4) 0.3014(4) 0.074(3) Uani 1 1 d . . .
C11 C 0.5090(4) 0.2644(4) 0.3315(4) 0.062(3) Uani 1 1 d . . .
H11 H 0.5423 0.2667 0.3503 0.074 Uiso 1 1 calc R . .
C12 C 0.4736(4) 0.2255(4) 0.3343(4) 0.058(2) Uani 1 1 d . . .
C13 C 0.4228(5) 0.2227(4) 0.3071(4) 0.065(3) Uani 1 1 d . . .
H13 H 0.3988 0.1966 0.3089 0.077 Uiso 1 1 calc R . .
C14 C 0.5363(5) 0.3409(4) 0.2980(4) 0.072(3) Uani 1 1 d . . .
C15 C 0.5240(7) 0.3769(6) 0.2730(8) 0.151(9) Uani 1 1 d . . .
H15 H 0.4879 0.3777 0.2574 0.181 Uiso 1 1 calc R . .
C16 C 0.5625(7) 0.4146(6) 0.2686(8) 0.165(11) Uani 1 1 d . . .
H16 H 0.5514 0.4398 0.2507 0.198 Uiso 1 1 calc R . .
C17 C 0.6154(5) 0.4145(4) 0.2900(4) 0.068(3) Uani 1 1 d . . .
C18 C 0.6304(8) 0.3767(6) 0.3128(7) 0.158(10) Uani 1 1 d . . .
H18 H 0.6680 0.3745 0.3259 0.189 Uiso 1 1 calc R . .
C19 C 0.5909(9) 0.3406(6) 0.3172(9) 0.187(13) Uani 1 1 d . . .
H19 H 0.6024 0.3150 0.3342 0.224 Uiso 1 1 calc R . .
C20 C 0.6592(5) 0.4538(4) 0.2852(5) 0.075(3) Uani 1 1 d . . .
C21 C 0.4889(4) 0.1863(3) 0.3659(3) 0.052(2) Uani 1 1 d . . .
C22 C 0.5375(4) 0.1892(4) 0.3956(4) 0.064(3) Uani 1 1 d . . .
H22 H 0.5618 0.2151 0.3946 0.077 Uiso 1 1 calc R . .
C23 C 0.5499(5) 0.1541(4) 0.4264(4) 0.062(3) Uani 1 1 d . . .
H23 H 0.5825 0.1569 0.4459 0.074 Uiso 1 1 calc R . .
C24 C 0.5153(4) 0.1154(3) 0.4287(4) 0.054(2) Uani 1 1 d . . .
C25 C 0.4695(5) 0.1116(3) 0.3984(4) 0.072(3) Uani 1 1 d . . .
H25 H 0.4465 0.0850 0.3983 0.087 Uiso 1 1 calc R . .
C26 C 0.4568(5) 0.1464(3) 0.3679(5) 0.074(3) Uani 1 1 d . . .
H26 H 0.4251 0.1426 0.3477 0.088 Uiso 1 1 calc R . .
C27 C 0.5282(5) 0.0798(3) 0.4653(4) 0.060(3) 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
Eu1 O2 2.297(7) 11_454 ?
Eu1 O1 2.316(8) . ?
Eu1 O3 2.317(9) 2 ?
Eu1 O4 2.323(8) 22 ?
Eu1 O6 2.387(7) 16_445 ?
Eu1 O5 2.394(7) 28_565 ?
Eu1 O1W 2.490(11) . ?
Eu1 O5 2.773(8) 16_445 ?
Eu1 C27 2.928(11) 16_445 ?
Eu1 Eu1 4.0670(10) 21 ?
Eu1 H1WB 2.4936 . ?
O1 C1 1.336(15) . ?
O1W H1WA 0.8503 . ?
O1W H1WB 0.8500 . ?
O2 C1 1.259(13) . ?
O2 Eu1 2.297(7) 11_454 ?
O3 C20 1.265(15) . ?
O3 Eu1 2.317(9) 2 ?
O4 C20 1.262(14) . ?
O4 Eu1 2.323(8) 26_665 ?
O5 C27 1.257(11) . ?
O5 Eu1 2.394(7) 32_556 ?
O5 Eu1 2.773(8) 16_545 ?
O6 C27 1.243(13) . ?
O6 Eu1 2.387(7) 16_545 ?
C1 C2 1.479(14) . ?
C2 C7 1.368(15) . ?
C2 C3 1.373(15) . ?
C3 C4 1.378(15) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(15) . ?
C4 H4 0.9300 . ?
C5 C6 1.382(16) . ?
C5 C8 1.479(13) . ?
C6 C7 1.357(14) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.393(14) . ?
C8 C9 1.403(14) . ?
C9 C10 1.396(14) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(14) . ?
C10 C14 1.491(14) . ?
C11 C12 1.382(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.393(13) . ?
C12 C21 1.500(13) . ?
C13 H13 0.9300 . ?
C14 C15 1.302(16) . ?
C14 C19 1.350(18) . ?
C15 C16 1.398(18) . ?
C15 H15 0.9300 . ?
C16 C17 1.343(17) . ?
C16 H16 0.9300 . ?
C17 C18 1.325(18) . ?
C17 C20 1.511(14) . ?
C18 C19 1.377(18) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C21 C26 1.365(13) . ?
C21 C22 1.395(13) . ?
C22 C23 1.384(13) . ?
C22 H22 0.9300 . ?
C23 C24 1.367(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.360(14) . ?
C24 C27 1.510(13) . ?
C25 C26 1.372(14) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 Eu1 2.928(11) 16_545 ?

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
O2 Eu1 O1 82.8(3) 11_454 . ?
O2 Eu1 O3 120.8(3) 11_454 2 ?
O1 Eu1 O3 76.5(3) . 2 ?
O2 Eu1 O4 86.2(3) 11_454 22 ?
O1 Eu1 O4 148.5(4) . 22 ?
O3 Eu1 O4 133.7(3) 2 22 ?
O2 Eu1 O6 151.9(3) 11_454 16_445 ?
O1 Eu1 O6 88.8(3) . 16_445 ?
O3 Eu1 O6 82.7(3) 2 16_445 ?
O4 Eu1 O6 87.2(3) 22 16_445 ?
O2 Eu1 O5 79.6(3) 11_454 28_565 ?
O1 Eu1 O5 128.6(4) . 28_565 ?
O3 Eu1 O5 72.2(3) 2 28_565 ?
O4 Eu1 O5 77.6(3) 22 28_565 ?
O6 Eu1 O5 125.4(3) 16_445 28_565 ?
O2 Eu1 O1W 75.7(4) 11_454 . ?
O1 Eu1 O1W 73.3(5) . . ?
O3 Eu1 O1W 143.2(5) 2 . ?
O4 Eu1 O1W 75.4(4) 22 . ?
O6 Eu1 O1W 76.2(4) 16_445 . ?
O5 Eu1 O1W 144.3(5) 28_565 . ?
O2 Eu1 O5 147.1(2) 11_454 16_445 ?
O1 Eu1 O5 130.0(3) . 16_445 ?
O3 Eu1 O5 72.3(3) 2 16_445 ?
O4 Eu1 O5 67.0(3) 22 16_445 ?
O6 Eu1 O5 49.6(2) 16_445 16_445 ?
O5 Eu1 O5 76.4(2) 28_565 16_445 ?
O1W Eu1 O5 113.0(3) . 16_445 ?
O2 Eu1 C27 160.1(3) 11_454 16_445 ?
O1 Eu1 C27 110.4(3) . 16_445 ?
O3 Eu1 C27 77.8(3) 2 16_445 ?
O4 Eu1 C27 74.8(3) 22 16_445 ?
O6 Eu1 C27 24.4(3) 16_445 16_445 ?
O5 Eu1 C27 101.6(3) 28_565 16_445 ?
O1W Eu1 C27 93.5(4) . 16_445 ?
O5 Eu1 C27 25.3(2) 16_445 16_445 ?
O2 Eu1 Eu1 117.78(19) 11_454 21 ?
O1 Eu1 Eu1 143.6(3) . 21 ?
O3 Eu1 Eu1 67.2(2) 2 21 ?
O4 Eu1 Eu1 66.9(2) 22 21 ?
O6 Eu1 Eu1 84.22(19) 16_445 21 ?
O5 Eu1 Eu1 41.50(19) 28_565 21 ?
O1W Eu1 Eu1 138.1(3) . 21 ?
O5 Eu1 Eu1 34.89(14) 16_445 21 ?
C27 Eu1 Eu1 60.1(2) 16_445 21 ?
O2 Eu1 H1WB 95.3 11_454 . ?
O1 Eu1 H1WB 74.1 . . ?
O3 Eu1 H1WB 129.4 2 . ?
O4 Eu1 H1WB 77.6 22 . ?
O6 Eu1 H1WB 56.6 16_445 . ?
O5 Eu1 H1WB 154.9 28_565 . ?
O1W Eu1 H1WB 19.6 . . ?
O5 Eu1 H1WB 97.0 16_445 . ?
C27 Eu1 H1WB 75.2 16_445 . ?
Eu1 Eu1 H1WB 128.1 21 . ?
C1 O1 Eu1 142.0(10) . . ?
Eu1 O1W H1WA 109.2 . . ?
Eu1 O1W H1WB 80.4 . . ?
H1WA O1W H1WB 164.5 . . ?
C1 O2 Eu1 139.6(9) . 11_454 ?
C20 O3 Eu1 133.9(7) . 2 ?
C20 O4 Eu1 136.9(8) . 26_665 ?
C27 O5 Eu1 170.4(8) . 32_556 ?
C27 O5 Eu1 84.3(7) . 16_545 ?
Eu1 O5 Eu1 103.6(2) 32_556 16_545 ?
C27 O6 Eu1 102.9(6) . 16_545 ?
O2 C1 O1 124.7(10) . . ?
O2 C1 C2 118.5(10) . . ?
O1 C1 C2 116.8(10) . . ?
C7 C2 C3 117.4(10) . . ?
C7 C2 C1 121.8(11) . . ?
C3 C2 C1 120.8(10) . . ?
C2 C3 C4 121.6(10) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C3 C4 C5 120.4(11) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
C6 C5 C4 117.0(10) . . ?
C6 C5 C8 120.8(10) . . ?
C4 C5 C8 122.1(10) . . ?
C7 C6 C5 121.4(11) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 122.0(11) . . ?
C6 C7 H7 119.0 . . ?
C2 C7 H7 119.0 . . ?
C13 C8 C9 118.7(9) . . ?
C13 C8 C5 120.6(10) . . ?
C9 C8 C5 120.7(10) . . ?
C10 C9 C8 120.9(10) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 118.7(10) . . ?
C11 C10 C14 120.2(9) . . ?
C9 C10 C14 121.2(10) . . ?
C12 C11 C10 121.5(9) . . ?
C12 C11 H11 119.2 . . ?
C10 C11 H11 119.2 . . ?
C11 C12 C13 119.2(9) . . ?
C11 C12 C21 121.3(8) . . ?
C13 C12 C21 119.4(8) . . ?
C12 C13 C8 121.0(9) . . ?
C12 C13 H13 119.5 . . ?
C8 C13 H13 119.5 . . ?
C15 C14 C19 115.3(11) . . ?
C15 C14 C10 122.8(11) . . ?
C19 C14 C10 121.6(11) . . ?
C14 C15 C16 123.1(13) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C17 C16 C15 120.4(13) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 117.3(11) . . ?
C18 C17 C20 120.1(11) . . ?
C16 C17 C20 122.4(11) . . ?
C17 C18 C19 120.6(13) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C14 C19 C18 123.1(13) . . ?
C14 C19 H19 118.5 . . ?
C18 C19 H19 118.5 . . ?
O4 C20 O3 127.7(11) . . ?
O4 C20 C17 116.1(11) . . ?
O3 C20 C17 116.0(11) . . ?
C26 C21 C22 116.1(9) . . ?
C26 C21 C12 123.1(9) . . ?
C22 C21 C12 120.9(8) . . ?
C23 C22 C21 121.0(9) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 121.3(9) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C25 C24 C23 117.8(9) . . ?
C25 C24 C27 123.3(9) . . ?
C23 C24 C27 118.9(9) . . ?
C24 C25 C26 121.2(9) . . ?
C24 C25 H25 119.4 . . ?
C26 C25 H25 119.4 . . ?
C21 C26 C25 122.6(10) . . ?
C21 C26 H26 118.7 . . ?
C25 C26 H26 118.7 . . ?
O6 C27 O5 122.7(10) . . ?
O6 C27 C24 118.8(8) . . ?
O5 C27 C24 118.4(10) . . ?
O6 C27 Eu1 52.6(5) . 16_545 ?
O5 C27 Eu1 70.4(6) . 16_545 ?
C24 C27 Eu1 168.6(8) . 16_545 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Eu1 O1 C1 50.2(13) 11_454 . . . ?
O3 Eu1 O1 C1 -73.9(13) 2 . . . ?
O4 Eu1 O1 C1 120.7(14) 22 . . . ?
O6 Eu1 O1 C1 -156.7(13) 16_445 . . . ?
O5 Eu1 O1 C1 -20.3(14) 28_565 . . . ?
O1W Eu1 O1 C1 127.3(14) . . . . ?
O5 Eu1 O1 C1 -126.3(12) 16_445 . . . ?
C27 Eu1 O1 C1 -145.2(12) 16_445 . . . ?
Eu1 Eu1 O1 C1 -78.2(13) 21 . . . ?
Eu1 O2 C1 O1 -57(2) 11_454 . . . ?
Eu1 O2 C1 C2 120.0(12) 11_454 . . . ?
Eu1 O1 C1 O2 -66(2) . . . . ?
Eu1 O1 C1 C2 117.6(13) . . . . ?
O2 C1 C2 C7 -173.0(13) . . . . ?
O1 C1 C2 C7 4(2) . . . . ?
O2 C1 C2 C3 8(2) . . . . ?
O1 C1 C2 C3 -174.7(13) . . . . ?
C7 C2 C3 C4 0.5(19) . . . . ?
C1 C2 C3 C4 179.1(12) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C3 C4 C5 C6 -4(2) . . . . ?
C3 C4 C5 C8 174.7(13) . . . . ?
C4 C5 C6 C7 1(2) . . . . ?
C8 C5 C6 C7 -177.7(14) . . . . ?
C5 C6 C7 C2 3(2) . . . . ?
C3 C2 C7 C6 -4(2) . . . . ?
C1 C2 C7 C6 177.9(14) . . . . ?
C6 C5 C8 C13 28(2) . . . . ?
C4 C5 C8 C13 -150.3(14) . . . . ?
C6 C5 C8 C9 -152.5(14) . . . . ?
C4 C5 C8 C9 29(2) . . . . ?
C13 C8 C9 C10 0(2) . . . . ?
C5 C8 C9 C10 -179.2(13) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C8 C9 C10 C14 178.5(13) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C14 C10 C11 C12 -177.7(12) . . . . ?
C10 C11 C12 C13 -1.8(19) . . . . ?
C10 C11 C12 C21 178.2(12) . . . . ?
C11 C12 C13 C8 0.2(19) . . . . ?
C21 C12 C13 C8 -179.8(11) . . . . ?
C9 C8 C13 C12 0.6(19) . . . . ?
C5 C8 C13 C12 179.9(12) . . . . ?
C11 C10 C14 C15 -174.6(18) . . . . ?
C9 C10 C14 C15 5(3) . . . . ?
C11 C10 C14 C19 12(3) . . . . ?
C9 C10 C14 C19 -168(2) . . . . ?
C19 C14 C15 C16 -4(4) . . . . ?
C10 C14 C15 C16 -178(2) . . . . ?
C14 C15 C16 C17 1(4) . . . . ?
C15 C16 C17 C18 4(4) . . . . ?
C15 C16 C17 C20 178(2) . . . . ?
C16 C17 C18 C19 -5(4) . . . . ?
C20 C17 C18 C19 -180(2) . . . . ?
C15 C14 C19 C18 3(4) . . . . ?
C10 C14 C19 C18 177(2) . . . . ?
C17 C18 C19 C14 2(4) . . . . ?
Eu1 O4 C20 O3 -26(2) 26_665 . . . ?
Eu1 O4 C20 C17 149.7(9) 26_665 . . . ?
Eu1 O3 C20 O4 40(2) 2 . . . ?
Eu1 O3 C20 C17 -136.0(10) 2 . . . ?
C18 C17 C20 O4 -6(2) . . . . ?
C16 C17 C20 O4 179.8(18) . . . . ?
C18 C17 C20 O3 170.6(17) . . . . ?
C16 C17 C20 O3 -4(2) . . . . ?
C11 C12 C21 C26 -176.5(12) . . . . ?
C13 C12 C21 C26 3.4(17) . . . . ?
C11 C12 C21 C22 3.9(17) . . . . ?
C13 C12 C21 C22 -176.1(11) . . . . ?
C26 C21 C22 C23 -2.8(17) . . . . ?
C12 C21 C22 C23 176.7(11) . . . . ?
C21 C22 C23 C24 0.2(18) . . . . ?
C22 C23 C24 C25 2.7(17) . . . . ?
C22 C23 C24 C27 -175.6(10) . . . . ?
C23 C24 C25 C26 -3.0(19) . . . . ?
C27 C24 C25 C26 175.2(12) . . . . ?
C22 C21 C26 C25 2.6(19) . . . . ?
C12 C21 C26 C25 -177.0(12) . . . . ?
C24 C25 C26 C21 0(2) . . . . ?
Eu1 O6 C27 O5 -7.2(13) 16_545 . . . ?
Eu1 O6 C27 C24 171.0(8) 16_545 . . . ?
Eu1 O5 C27 O6 -140(4) 32_556 . . . ?
Eu1 O5 C27 O6 6.1(11) 16_545 . . . ?
Eu1 O5 C27 C24 42(5) 32_556 . . . ?
Eu1 O5 C27 C24 -172.1(9) 16_545 . . . ?
Eu1 O5 C27 Eu1 -146(4) 32_556 . . 16_545 ?
C25 C24 C27 O6 -171.8(11) . . . . ?
C23 C24 C27 O6 6.4(16) . . . . ?
C25 C24 C27 O5 6.5(16) . . . . ?
C23 C24 C27 O5 -175.3(10) . . . . ?
C25 C24 C27 Eu1 -133(3) . . . 16_545 ?
C23 C24 C27 Eu1 45(4) . . . 16_545 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         3.344
_refine_diff_density_min         -1.669
_refine_diff_density_rms         0.147
_exptl_crystal_preparation       Luminescent
####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1474036'
_audit_update_record             
;
2016-04-14 deposited with the CCDC.
2016-06-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H17 Dy N0 O7'
_chemical_formula_weight         615.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Fddd

loop_
_symmetry_equiv_pos_as_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                   22.497(5)
_cell_length_b                   28.847(6)
_cell_length_c                   28.988(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     18813(7)
_cell_formula_units_Z            32
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    15120
_cell_measurement_theta_min      1.4049
_cell_measurement_theta_max      27.4832

_exptl_crystal_description       rod
_exptl_crystal_colour            'light yellow'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9632
_exptl_absorpt_coefficient_mu    3.223
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7834
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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 dtetector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean '15x15 microns'
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            51832
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0272
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_theta_min         2.69
_diffrn_reflns_theta_max         27.45
_reflns_number_total             5386
_reflns_number_gt                5354
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXL-97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0819P)²+823.0549P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   constr
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5386
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0938
_refine_ls_R_factor_gt           0.0919
_refine_ls_wR_factor_ref         0.2168
_refine_ls_wR_factor_gt          0.2165
_refine_ls_goodness_of_fit_ref   1.123
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.94459(2) 0.451274(18) 0.473228(17) 0.0562(2) Uani 1 1 d . . .
O1 O 0.8964(4) 0.5067(5) 0.5153(3) 0.102(4) Uani 1 1 d . . .
O1W O 0.9372(8) 0.4022(6) 0.4050(4) 0.177(8) Uani 1 1 d . . .
H1WA H 0.9281 0.3758 0.4128 0.213 Uiso 1 1 calc R . .
H1WB H 0.9425 0.4250 0.3869 0.213 Uiso 1 1 d R . .
O2 O 0.9598(4) 0.5561(4) 0.5517(3) 0.083(3) Uani 1 1 d . . .
O3 O 0.8173(4) 0.7445(3) 0.9139(3) 0.082(3) Uani 1 1 d . . .
O4 O 0.7490(4) 0.7141(4) 0.9584(3) 0.081(2) Uani 1 1 d . . .
O5 O 0.4032(4) 0.4321(3) 0.7837(5) 0.110(4) Uani 1 1 d . . .
O6 O 0.4520(4) 0.3715(3) 0.7484(3) 0.074(2) Uani 1 1 d . . .
C1 C 0.9116(6) 0.5343(6) 0.5471(5) 0.082(4) Uani 1 1 d . . .
C2 C 0.8670(6) 0.5395(5) 0.5863(5) 0.079(4) Uani 1 1 d . . .
C3 C 0.8826(10) 0.5616(10) 0.6246(7) 0.180(13) Uani 1 1 d . . .
H3 H 0.9206 0.5741 0.6272 0.216 Uiso 1 1 calc R . .
C4 C 0.8434(10) 0.5659(10) 0.6598(7) 0.192(15) Uani 1 1 d . . .
H4 H 0.8555 0.5822 0.6859 0.230 Uiso 1 1 calc R . .
C5 C 0.7872(6) 0.5480(5) 0.6595(5) 0.083(4) Uani 1 1 d . . .
C6 C 0.7755(8) 0.5219(10) 0.6231(7) 0.171(12) Uani 1 1 d . . .
H6 H 0.7397 0.5057 0.6222 0.206 Uiso 1 1 calc R . .
C7 C 0.8144(8) 0.5176(10) 0.5862(8) 0.185(14) Uani 1 1 d . . .
H7 H 0.8039 0.4994 0.5610 0.222 Uiso 1 1 calc R . .
C8 C 0.7468(6) 0.5509(5) 0.6998(5) 0.082(4) Uani 1 1 d . . .
C9 C 0.7594(5) 0.5820(4) 0.7352(4) 0.068(3) Uani 1 1 d . . .
H9 H 0.7923 0.6014 0.7328 0.082 Uiso 1 1 calc R . .
C10 C 0.7237(5) 0.5846(4) 0.7741(4) 0.065(3) Uani 1 1 d . . .
C11 C 0.6728(6) 0.5577(4) 0.7765(4) 0.073(3) Uani 1 1 d . . .
H11 H 0.6488 0.5593 0.8026 0.088 Uiso 1 1 calc R . .
C12 C 0.6568(5) 0.5280(4) 0.7405(5) 0.073(3) Uani 1 1 d . . .
C13 C 0.6952(6) 0.5247(5) 0.7024(5) 0.089(5) Uani 1 1 d . . .
H13 H 0.6858 0.5045 0.6785 0.106 Uiso 1 1 calc R . .
C14 C 0.7390(4) 0.6162(4) 0.8135(4) 0.057(2) Uani 1 1 d . . .
C15 C 0.7873(5) 0.6466(4) 0.8112(5) 0.074(3) Uani 1 1 d . . .
H15 H 0.8115 0.6463 0.7853 0.089 Uiso 1 1 calc R . .
C16 C 0.7997(5) 0.6769(4) 0.8465(4) 0.069(3) Uani 1 1 d . . .
H16 H 0.8320 0.6968 0.8438 0.083 Uiso 1 1 calc R . .
C17 C 0.7657(5) 0.6785(4) 0.8855(4) 0.061(3) Uani 1 1 d . . .
C18 C 0.7200(6) 0.6475(5) 0.8886(4) 0.081(4) Uani 1 1 d . . .
H18 H 0.6970 0.6470 0.9153 0.097 Uiso 1 1 calc R . .
C19 C 0.7070(6) 0.6174(5) 0.8541(4) 0.083(4) Uani 1 1 d . . .
H19 H 0.6755 0.5969 0.8579 0.100 Uiso 1 1 calc R . .
C20 C 0.7784(5) 0.7145(5) 0.9216(4) 0.066(3) Uani 1 1 d . . .
C21 C 0.6026(6) 0.4995(5) 0.7431(6) 0.082(4) Uani 1 1 d . . .
C22 C 0.5547(6) 0.5136(5) 0.7699(6) 0.089(4) Uani 1 1 d . . .
H22 H 0.5563 0.5419 0.7853 0.107 Uiso 1 1 calc R . .
C23 C 0.5052(6) 0.4863(4) 0.7739(6) 0.088(4) Uani 1 1 d . . .
H23 H 0.4723 0.4978 0.7895 0.105 Uiso 1 1 calc R . .
C24 C 0.5025(5) 0.4426(4) 0.7556(5) 0.072(3) Uani 1 1 d . . .
C25 C 0.5498(5) 0.4278(5) 0.7293(4) 0.070(3) Uani 1 1 d . . .
H25 H 0.5487 0.3987 0.7156 0.085 Uiso 1 1 calc R . .
C26 C 0.5986(6) 0.4556(5) 0.7231(5) 0.082(4) Uani 1 1 d . . .
H26 H 0.6299 0.4449 0.7051 0.099 Uiso 1 1 calc R . .
C27 C 0.4490(5) 0.4131(4) 0.7620(6) 0.083(4) 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
Dy1 O6 2.261(8) 12 ?
Dy1 O5 2.279(9) 11 ?
Dy1 O2 2.278(8) 17_766 ?
Dy1 O1 2.284(10) . ?
Dy1 O3 2.340(8) 6_654 ?
Dy1 O4 2.358(9) 22_656 ?
Dy1 O1W 2.437(12) . ?
Dy1 O4 2.785(10) 6_654 ?
Dy1 C20 2.917(12) 6_654 ?
O1 C1 1.265(17) . ?
O1W H1WA 0.8200 . ?
O1W H1WB 0.8501 . ?
O2 C1 1.263(16) . ?
O2 Dy1 2.278(8) 17_766 ?
O3 C20 1.251(15) . ?
O3 Dy1 2.340(8) 6_655 ?
O4 C20 1.256(13) . ?
O4 Dy1 2.358(9) 26_566 ?
O4 Dy1 2.785(10) 6_655 ?
O5 C27 1.326(16) . ?
O5 Dy1 2.279(9) 11 ?
O6 C27 1.264(15) . ?
O6 Dy1 2.261(8) 12_455 ?
C1 C2 1.524(17) . ?
C2 C3 1.33(2) . ?
C2 C7 1.34(2) . ?
C3 C4 1.36(2) . ?
C3 H3 0.9300 . ?
C4 C5 1.36(2) . ?
C4 H4 0.9300 . ?
C5 C6 1.323(18) . ?
C5 C8 1.484(17) . ?
C6 C7 1.39(2) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C13 1.389(16) . ?
C8 C9 1.393(16) . ?
C9 C10 1.386(15) . ?
C9 H9 0.9300 . ?
C10 C11 1.386(15) . ?
C10 C14 1.501(15) . ?
C11 C12 1.399(16) . ?
C11 H11 0.9300 . ?
C12 C13 1.404(17) . ?
C12 C21 1.473(15) . ?
C13 H13 0.9300 . ?
C14 C19 1.380(15) . ?
C14 C15 1.398(14) . ?
C15 C16 1.374(15) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(16) . ?
C16 H16 0.9300 . ?
C17 C18 1.366(17) . ?
C17 C20 1.501(15) . ?
C18 C19 1.357(17) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 Dy1 2.917(12) 6_655 ?
C21 C22 1.389(18) . ?
C21 C26 1.396(17) . ?
C22 C23 1.370(17) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(17) . ?
C23 H23 0.9300 . ?
C24 C25 1.378(17) . ?
C24 C27 1.484(16) . ?
C25 C26 1.370(16) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?

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
O6 Dy1 O5 83.0(3) 12 11 ?
O6 Dy1 O2 87.6(3) 12 17_766 ?
O5 Dy1 O2 149.4(4) 11 17_766 ?
O6 Dy1 O1 119.4(4) 12 . ?
O5 Dy1 O1 76.0(4) 11 . ?
O2 Dy1 O1 133.1(4) 17_766 . ?
O6 Dy1 O3 153.7(4) 12 6_654 ?
O5 Dy1 O3 89.3(4) 11 6_654 ?
O2 Dy1 O3 86.4(3) 17_766 6_654 ?
O1 Dy1 O3 82.5(4) . 6_654 ?
O6 Dy1 O4 78.5(3) 12 22_656 ?
O5 Dy1 O4 127.9(4) 11 22_656 ?
O2 Dy1 O4 77.9(3) 17_766 22_656 ?
O1 Dy1 O4 71.9(3) . 22_656 ?
O3 Dy1 O4 124.9(3) 6_654 22_656 ?
O6 Dy1 O1W 76.2(5) 12 . ?
O5 Dy1 O1W 73.8(5) 11 . ?
O2 Dy1 O1W 75.7(5) 17_766 . ?
O1 Dy1 O1W 143.8(5) . . ?
O3 Dy1 O1W 77.5(5) 6_654 . ?
O4 Dy1 O1W 143.9(5) 22_656 . ?
O6 Dy1 O4 146.8(3) 12 6_654 ?
O5 Dy1 O4 129.8(3) 11 6_654 ?
O2 Dy1 O4 66.7(3) 17_766 6_654 ?
O1 Dy1 O4 71.6(4) . 6_654 ?
O3 Dy1 O4 49.7(3) 6_654 6_654 ?
O4 Dy1 O4 75.8(3) 22_656 6_654 ?
O1W Dy1 O4 114.5(4) . 6_654 ?
O6 Dy1 C20 160.8(3) 12 6_654 ?
O5 Dy1 C20 111.0(4) 11 6_654 ?
O2 Dy1 C20 73.7(4) 17_766 6_654 ?
O1 Dy1 C20 77.9(4) . 6_654 ?
O3 Dy1 C20 24.5(3) 6_654 6_654 ?
O4 Dy1 C20 101.1(3) 22_656 6_654 ?
O1W Dy1 C20 94.7(4) . 6_654 ?
O4 Dy1 C20 25.3(3) 6_654 6_654 ?
C1 O1 Dy1 134.5(8) . . ?
Dy1 O1W H1WA 109.5 . . ?
Dy1 O1W H1WB 92.4 . . ?
H1WA O1W H1WB 157.5 . . ?
C1 O2 Dy1 137.0(9) . 17_766 ?
C20 O3 Dy1 104.6(7) . 6_655 ?
C20 O4 Dy1 171.6(9) . 26_566 ?
C20 O4 Dy1 83.3(8) . 6_655 ?
Dy1 O4 Dy1 104.2(3) 26_566 6_655 ?
C27 O5 Dy1 144.0(11) . 11 ?
C27 O6 Dy1 139.8(10) . 12_455 ?
O1 C1 O2 128.6(12) . . ?
O1 C1 C2 115.4(12) . . ?
O2 C1 C2 115.9(13) . . ?
C3 C2 C7 117.6(13) . . ?
C3 C2 C1 119.8(13) . . ?
C7 C2 C1 122.1(13) . . ?
C2 C3 C4 120.1(16) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C3 C4 C5 124.2(16) . . ?
C3 C4 H4 117.9 . . ?
C5 C4 H4 117.9 . . ?
C6 C5 C4 114.0(13) . . ?
C6 C5 C8 122.5(12) . . ?
C4 C5 C8 122.8(12) . . ?
C5 C6 C7 122.6(14) . . ?
C5 C6 H6 118.7 . . ?
C7 C6 H6 118.7 . . ?
C2 C7 C6 120.8(15) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C13 C8 C9 118.8(11) . . ?
C13 C8 C5 121.7(11) . . ?
C9 C8 C5 119.5(11) . . ?
C10 C9 C8 121.1(10) . . ?
C10 C9 H9 119.5 . . ?
C8 C9 H9 119.5 . . ?
C11 C10 C9 119.3(10) . . ?
C11 C10 C14 119.4(9) . . ?
C9 C10 C14 121.2(9) . . ?
C10 C11 C12 121.2(10) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C11 C12 C13 118.1(10) . . ?
C11 C12 C21 121.0(11) . . ?
C13 C12 C21 120.8(11) . . ?
C8 C13 C12 121.3(11) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.3 . . ?
C19 C14 C15 115.4(10) . . ?
C19 C14 C10 123.0(10) . . ?
C15 C14 C10 121.6(9) . . ?
C16 C15 C14 121.5(11) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C17 C16 C15 121.6(11) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C18 C17 C16 117.0(10) . . ?
C18 C17 C20 123.4(10) . . ?
C16 C17 C20 119.5(10) . . ?
C19 C18 C17 122.2(10) . . ?
C19 C18 H18 118.9 . . ?
C17 C18 H18 118.9 . . ?
C18 C19 C14 122.2(11) . . ?
C18 C19 H19 118.9 . . ?
C14 C19 H19 118.9 . . ?
O3 C20 O4 121.8(11) . . ?
O3 C20 C17 119.2(10) . . ?
O4 C20 C17 119.0(12) . . ?
O3 C20 Dy1 50.9(6) . 6_655 ?
O4 C20 Dy1 71.4(7) . 6_655 ?
C17 C20 Dy1 166.7(9) . 6_655 ?
C22 C21 C26 116.7(11) . . ?
C22 C21 C12 120.5(11) . . ?
C26 C21 C12 122.5(12) . . ?
C23 C22 C21 120.5(12) . . ?
C23 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C24 C23 C22 122.3(13) . . ?
C24 C23 H23 118.8 . . ?
C22 C23 H23 118.8 . . ?
C23 C24 C25 117.6(11) . . ?
C23 C24 C27 121.1(12) . . ?
C25 C24 C27 121.2(11) . . ?
C26 C25 C24 120.8(11) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 121.8(12) . . ?
C25 C26 H26 119.1 . . ?
C21 C26 H26 119.1 . . ?
O6 C27 O5 125.6(11) . . ?
O6 C27 C24 117.5(11) . . ?
O5 C27 C24 116.9(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Dy1 O1 C1 85.8(15) 12 . . . ?
O5 Dy1 O1 C1 159.3(16) 11 . . . ?
O2 Dy1 O1 C1 -31.7(17) 17_766 . . . ?
O3 Dy1 O1 C1 -109.6(15) 6_654 . . . ?
O4 Dy1 O1 C1 20.9(14) 22_656 . . . ?
O1W Dy1 O1 C1 -166.4(13) . . . . ?
O4 Dy1 O1 C1 -59.7(15) 6_654 . . . ?
C20 Dy1 O1 C1 -85.2(15) 6_654 . . . ?
Dy1 O1 C1 O2 38(3) . . . . ?
Dy1 O1 C1 C2 -138.1(12) . . . . ?
Dy1 O2 C1 O1 -23(3) 17_766 . . . ?
Dy1 O2 C1 C2 153.1(10) 17_766 . . . ?
O1 C1 C2 C3 169(2) . . . . ?
O2 C1 C2 C3 -7(3) . . . . ?
O1 C1 C2 C7 -2(3) . . . . ?
O2 C1 C2 C7 -179(2) . . . . ?
C7 C2 C3 C4 -7(4) . . . . ?
C1 C2 C3 C4 -179(3) . . . . ?
C2 C3 C4 C5 1(5) . . . . ?
C3 C4 C5 C6 6(5) . . . . ?
C3 C4 C5 C8 176(3) . . . . ?
C4 C5 C6 C7 -7(4) . . . . ?
C8 C5 C6 C7 -177(3) . . . . ?
C3 C2 C7 C6 6(4) . . . . ?
C1 C2 C7 C6 178(2) . . . . ?
C5 C6 C7 C2 1(5) . . . . ?
C6 C5 C8 C13 3(3) . . . . ?
C4 C5 C8 C13 -166(2) . . . . ?
C6 C5 C8 C9 -175(2) . . . . ?
C4 C5 C8 C9 16(3) . . . . ?
C13 C8 C9 C10 5(2) . . . . ?
C5 C8 C9 C10 -177.9(14) . . . . ?
C8 C9 C10 C11 -4(2) . . . . ?
C8 C9 C10 C14 176.6(13) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C14 C10 C11 C12 179.7(13) . . . . ?
C10 C11 C12 C13 3(2) . . . . ?
C10 C11 C12 C21 -179.8(14) . . . . ?
C9 C8 C13 C12 -2(3) . . . . ?
C5 C8 C13 C12 -179.4(16) . . . . ?
C11 C12 C13 C8 -2(2) . . . . ?
C21 C12 C13 C8 -179.2(16) . . . . ?
C11 C10 C14 C19 5(2) . . . . ?
C9 C10 C14 C19 -175.3(14) . . . . ?
C11 C10 C14 C15 -175.1(13) . . . . ?
C9 C10 C14 C15 4.6(19) . . . . ?
C19 C14 C15 C16 -3(2) . . . . ?
C10 C14 C15 C16 177.2(13) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
C15 C16 C17 C18 2(2) . . . . ?
C15 C16 C17 C20 -175.6(12) . . . . ?
C16 C17 C18 C19 -2(2) . . . . ?
C20 C17 C18 C19 175.3(14) . . . . ?
C17 C18 C19 C14 0(2) . . . . ?
C15 C14 C19 C18 3(2) . . . . ?
C10 C14 C19 C18 -177.3(14) . . . . ?
Dy1 O3 C20 O4 -9.8(14) 6_655 . . . ?
Dy1 O3 C20 C17 169.2(9) 6_655 . . . ?
Dy1 O4 C20 O3 -144(5) 26_566 . . . ?
Dy1 O4 C20 O3 8.0(12) 6_655 . . . ?
Dy1 O4 C20 C17 37(6) 26_566 . . . ?
Dy1 O4 C20 C17 -171.0(10) 6_655 . . . ?
Dy1 O4 C20 Dy1 -152(6) 26_566 . . 6_655 ?
C18 C17 C20 O3 -172.8(13) . . . . ?
C16 C17 C20 O3 4.8(18) . . . . ?
C18 C17 C20 O4 6.3(19) . . . . ?
C16 C17 C20 O4 -176.1(12) . . . . ?
C18 C17 C20 Dy1 -134(3) . . . 6_655 ?
C16 C17 C20 Dy1 44(4) . . . 6_655 ?
C11 C12 C21 C22 27(2) . . . . ?
C13 C12 C21 C22 -155.9(17) . . . . ?
C11 C12 C21 C26 -147.0(16) . . . . ?
C13 C12 C21 C26 30(2) . . . . ?
C26 C21 C22 C23 -3(3) . . . . ?
C12 C21 C22 C23 -177.4(16) . . . . ?
C21 C22 C23 C24 6(3) . . . . ?
C22 C23 C24 C25 -5(2) . . . . ?
C22 C23 C24 C27 177.7(16) . . . . ?
C23 C24 C25 C26 2(2) . . . . ?
C27 C24 C25 C26 179.1(14) . . . . ?
C24 C25 C26 C21 0(2) . . . . ?
C22 C21 C26 C25 0(2) . . . . ?
C12 C21 C26 C25 174.2(15) . . . . ?
Dy1 O6 C27 O5 -56(2) 12_455 . . . ?
Dy1 O6 C27 C24 119.8(14) 12_455 . . . ?
Dy1 O5 C27 O6 -63(3) 11 . . . ?
Dy1 O5 C27 C24 120.5(14) 11 . . . ?
C23 C24 C27 O6 -172.8(15) . . . . ?
C25 C24 C27 O6 10(2) . . . . ?
C23 C24 C27 O5 4(2) . . . . ?
C25 C24 C27 O5 -173.0(14) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         4.410
_refine_diff_density_min         -2.158
_refine_diff_density_rms         0.191
_exptl_crystal_preparation       'Magnetic properties'
