# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 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_1
_database_code_depnum_ccdc_archive 'CCDC 1438720'
_audit_update_record             
;
2016-02-03 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H31 Dy F9 N3 O8'
_chemical_formula_weight         1075.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.035(7)
_cell_length_b                   13.495(9)
_cell_length_c                   16.844(12)
_cell_angle_alpha                93.993(15)
_cell_angle_beta                 91.198(14)
_cell_angle_gamma                94.372(14)
_cell_volume                     2268(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3524
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.574
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1066
_exptl_absorpt_coefficient_mu    1.739
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11338
_diffrn_reflns_av_R_equivalents  0.1446
_diffrn_reflns_av_unetI/netI     0.4552
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.01
_diffrn_reflns_theta_max         25.03
_reflns_number_total             7914
_reflns_number_gt                2008
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0100P)²+7.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7914
_refine_ls_number_parameters     708
_refine_ls_number_restraints     1422
_refine_ls_R_factor_all          0.3406
_refine_ls_R_factor_gt           0.0963
_refine_ls_wR_factor_ref         0.1831
_refine_ls_wR_factor_gt          0.1244
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_restrained_S_all      0.906
_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 0.66697(11) 0.79775(7) 0.23878(6) 0.0785(4) Uani 1 1 d U A .
C1 C 0.323(2) 0.8074(14) 0.2600(11) 0.106(5) Uani 1 1 d U . .
H1 H 0.3363 0.7522 0.2884 0.128 Uiso 1 1 calc R . .
C2 C 0.176(2) 0.9176(15) 0.2105(12) 0.111(5) Uani 1 1 d U . .
H2 H 0.0890 0.9375 0.2070 0.133 Uiso 1 1 calc R . .
C3 C 0.199(2) 0.8388(14) 0.2534(12) 0.104(5) Uani 1 1 d U . .
H3 H 0.1281 0.8060 0.2785 0.124 Uiso 1 1 calc R . .
C4 C 0.276(2) 0.9692(15) 0.1718(12) 0.102(5) Uani 1 1 d U A .
C5 C 0.4085(19) 0.9329(15) 0.1830(11) 0.084(4) Uani 1 1 d U . .
C6 C 0.2681(16) 1.0582(14) 0.1328(12) 0.114(5) Uani 1 1 d DU . .
C7 C 0.377(2) 1.1010(14) 0.0960(11) 0.107(5) Uani 1 1 d U A .
H7 H 0.3669 1.1561 0.0668 0.128 Uiso 1 1 calc R . .
C8 C 0.499(2) 1.0645(15) 0.1014(12) 0.098(5) Uani 1 1 d U . .
C9 C 0.517(2) 0.9814(15) 0.1470(12) 0.096(5) Uani 1 1 d U A .
C10 C 0.612(2) 1.1110(14) 0.0676(11) 0.106(5) Uani 1 1 d U A .
H10 H 0.6042 1.1658 0.0377 0.127 Uiso 1 1 calc R . .
C11 C 0.738(2) 1.0722(14) 0.0801(12) 0.113(5) Uani 1 1 d U . .
H11 H 0.8156 1.0992 0.0585 0.135 Uiso 1 1 calc R A .
C12 C 0.736(2) 0.9907(14) 0.1270(11) 0.099(5) Uani 1 1 d U A .
H12 H 0.8195 0.9674 0.1361 0.119 Uiso 1 1 calc R . .
C13 C 0.341(2) 0.7836(15) 0.7099(11) 0.174(9) Uani 1 1 d DU . .
H13A H 0.3941 0.8117 0.7552 0.261 Uiso 1 1 calc R . .
H13B H 0.3270 0.7127 0.7126 0.261 Uiso 1 1 calc R . .
H13C H 0.2559 0.8120 0.7100 0.261 Uiso 1 1 calc R . .
C14 C 0.414(2) 0.8069(16) 0.6323(12) 0.125(6) Uani 1 1 d DU . .
C15 C 0.530(2) 0.8699(14) 0.6415(12) 0.126(6) Uani 1 1 d DU . .
H15 H 0.5585 0.8946 0.6925 0.151 Uiso 1 1 calc R . .
C16 C 0.609(2) 0.8982(13) 0.5754(12) 0.117(5) Uani 1 1 d U . .
H16 H 0.6891 0.9373 0.5829 0.141 Uiso 1 1 calc R . .
C17 C 0.560(2) 0.8651(14) 0.5001(13) 0.102(5) Uani 1 1 d U . .
C18 C 0.442(2) 0.8012(14) 0.4930(11) 0.110(5) Uani 1 1 d U . .
H18 H 0.4114 0.7761 0.4426 0.132 Uiso 1 1 calc R . .
C19 C 0.370(2) 0.7744(14) 0.5595(13) 0.124(6) Uani 1 1 d U . .
H19 H 0.2912 0.7336 0.5527 0.148 Uiso 1 1 calc R . .
C20 C 0.633(2) 0.8812(14) 0.4276(12) 0.090(5) Uani 1 1 d U A .
C21 C 0.751(2) 0.9489(13) 0.4302(11) 0.095(5) Uani 1 1 d U . .
H21 H 0.7781 0.9812 0.4791 0.114 Uiso 1 1 calc R . .
C22 C 0.8241(13) 0.9683(13) 0.3685(10) 0.096(6) Uani 1 1 d DU A .
C23 C 0.9506(15) 1.0443(9) 0.3780(7) 0.141(8) Uani 1 1 d DU . .
C24 C 0.9369(16) 0.6214(10) 0.4033(9) 0.178(8) Uani 1 1 d DU . .
C25 C 0.807(2) 0.6437(14) 0.3555(11) 0.124(6) Uani 1 1 d DU A .
C26 C 0.687(2) 0.5884(15) 0.3618(12) 0.113(6) Uani 1 1 d U . .
H26 H 0.6872 0.5419 0.4001 0.135 Uiso 1 1 calc R C .
C27 C 0.575(2) 0.5903(16) 0.3239(14) 0.110(6) Uani 1 1 d DU A .
C28 C 0.450(2) 0.5159(15) 0.3269(15) 0.124(5) Uani 1 1 d DU . .
C29 C 0.446(2) 0.4509(15) 0.3860(13) 0.127(5) Uani 1 1 d U C .
H29 H 0.5183 0.4527 0.4218 0.152 Uiso 1 1 calc R . .
C30 C 0.334(3) 0.3800(15) 0.3942(14) 0.135(6) Uani 1 1 d U . .
H30 H 0.3319 0.3341 0.4330 0.162 Uiso 1 1 calc R C .
C31 C 0.229(3) 0.3846(17) 0.3409(16) 0.130(6) Uani 1 1 d U C .
C32 C 0.108(2) 0.3061(15) 0.3438(15) 0.213(10) Uani 1 1 d U . .
H32A H 0.0335 0.3375 0.3662 0.319 Uiso 1 1 calc R C .
H32B H 0.1315 0.2539 0.3762 0.319 Uiso 1 1 calc R . .
H32C H 0.0847 0.2784 0.2909 0.319 Uiso 1 1 calc R . .
C33 C 0.240(2) 0.4426(16) 0.2802(14) 0.140(6) Uani 1 1 d U . .
H33 H 0.1773 0.4311 0.2386 0.168 Uiso 1 1 calc R C .
C34 C 0.340(2) 0.5195(14) 0.2748(12) 0.118(5) Uani 1 1 d U C .
H34 H 0.3342 0.5692 0.2396 0.141 Uiso 1 1 calc R . .
C35 C 0.8567(18) 0.7326(13) 0.0836(9) 0.089(6) Uani 1 1 d DU A .
C36 C 1.0010(17) 0.7285(9) 0.0532(7) 0.160(7) Uani 1 1 d DU . .
C37 C 0.745(2) 0.6950(13) 0.0348(11) 0.098(5) Uani 1 1 d U . .
H37 H 0.7625 0.6708 -0.0166 0.118 Uiso 1 1 calc R D .
C38 C 0.608(2) 0.6903(14) 0.0565(12) 0.078(5) Uani 1 1 d U A .
C39 C 0.504(2) 0.6408(13) -0.0029(11) 0.096(5) Uani 1 1 d DU . .
C40 C 0.525(2) 0.6217(13) -0.0837(10) 0.101(5) Uani 1 1 d DU D .
H40 H 0.6096 0.6358 -0.1034 0.122 Uiso 1 1 calc R . .
C41 C 0.373(2) 0.6242(13) 0.0210(12) 0.098(5) Uani 1 1 d U D .
H41 H 0.3509 0.6464 0.0722 0.118 Uiso 1 1 calc R . .
C42 C 0.282(2) 0.5783(13) -0.0267(12) 0.103(5) Uani 1 1 d U . .
H42 H 0.2011 0.5545 -0.0066 0.124 Uiso 1 1 calc R D .
C43 C 0.304(2) 0.5650(15) -0.1060(14) 0.105(5) Uani 1 1 d U D .
C44 C 0.425(2) 0.5829(14) -0.1340(13) 0.110(6) Uani 1 1 d U . .
H44 H 0.4406 0.5690 -0.1877 0.132 Uiso 1 1 calc R D .
C45 C 0.192(2) 0.5276(14) -0.1660(11) 0.139(7) Uani 1 1 d U . .
H45A H 0.1331 0.5795 -0.1725 0.209 Uiso 1 1 calc R D .
H45B H 0.1425 0.4707 -0.1470 0.209 Uiso 1 1 calc R . .
H45C H 0.2297 0.5092 -0.2163 0.209 Uiso 1 1 calc R . .
N1 N 0.4311(15) 0.8575(10) 0.2244(8) 0.081(5) Uani 1 1 d U . .
N2 N 0.6399(16) 0.9428(9) 0.1595(8) 0.075(4) Uani 1 1 d U . .
O1 O 0.5940(12) 0.8363(7) 0.3629(7) 0.096(5) Uani 1 1 d . . .
O2 O 0.8131(11) 0.9261(8) 0.2962(7) 0.085(4) Uani 1 1 d D . .
O3 O 0.5530(12) 0.6526(8) 0.2710(7) 0.095(4) Uani 1 1 d . . .
O4 O 0.8121(11) 0.7157(8) 0.3086(7) 0.091(4) Uani 1 1 d D . .
O5 O 0.5759(10) 0.7255(8) 0.1220(7) 0.076(4) Uani 1 1 d U . .
O6 O 0.8421(11) 0.7815(8) 0.1510(7) 0.085(4) Uani 1 1 d D . .
N3 N 0.150(3) 1.090(3) 0.1131(17) 0.181(10) Uani 0.330(16) 1 d PDU A 1
O7 O 0.101(4) 1.068(4) 0.047(2) 0.176(11) Uani 0.330(16) 1 d PDU A 1
O8 O 0.073(3) 1.111(4) 0.166(2) 0.159(11) Uani 0.330(16) 1 d PDU A 1
N3B N 0.156(2) 1.1038(14) 0.120(2) 0.184(9) Uani 0.670(16) 1 d PDU A 2
O7B O 0.0530(17) 1.0507(17) 0.111(2) 0.172(9) Uani 0.670(16) 1 d PDU A 2
O8B O 0.150(2) 1.1910(14) 0.1407(14) 0.152(8) Uani 0.670(16) 1 d PDU A 2
F1 F 1.0523(11) 0.9938(9) 0.3845(15) 0.170(7) Uani 0.878(16) 1 d PDU B 1
F2 F 0.9396(17) 1.1029(12) 0.4399(10) 0.157(7) Uani 0.878(16) 1 d PDU B 1
F3 F 0.956(2) 1.0924(13) 0.3156(9) 0.175(7) Uani 0.878(16) 1 d PDU B 1
F1B F 1.003(9) 1.039(8) 0.446(4) 0.153(10) Uani 0.122(16) 1 d PDU B 2
F2B F 0.885(8) 1.119(4) 0.372(10) 0.147(10) Uani 0.122(16) 1 d PDU B 2
F3B F 1.028(9) 1.029(9) 0.322(5) 0.161(12) Uani 0.122(16) 1 d PDU B 2
F4 F 1.026(3) 0.612(4) 0.3515(12) 0.212(9) Uani 0.66(4) 1 d PDU C 1
F5 F 0.918(3) 0.544(2) 0.441(3) 0.213(9) Uani 0.66(4) 1 d PDU C 1
F6 F 0.963(4) 0.6992(19) 0.450(2) 0.206(9) Uani 0.66(4) 1 d PDU C 1
F4B F 0.900(5) 0.596(7) 0.471(3) 0.209(11) Uani 0.34(4) 1 d PDU C 2
F5B F 0.979(7) 0.550(5) 0.361(4) 0.202(9) Uani 0.34(4) 1 d PDU C 2
F6B F 1.015(6) 0.699(3) 0.407(5) 0.200(10) Uani 0.34(4) 1 d PDU C 2
F7 F 0.952(12) 0.642(4) 0.032(9) 0.165(10) Uani 0.10(2) 1 d PDU D 1
F8 F 1.085(11) 0.732(11) 0.110(6) 0.169(10) Uani 0.10(2) 1 d PDU D 1
F9 F 1.037(13) 0.779(11) -0.003(6) 0.168(10) Uani 0.10(2) 1 d PDU D 1
F7B F 1.0487(15) 0.8182(8) 0.0567(11) 0.174(6) Uani 0.90(2) 1 d PDU D 2
F8B F 1.0548(17) 0.6786(11) 0.1047(8) 0.166(6) Uani 0.90(2) 1 d PDU D 2
F9B F 1.0002(17) 0.6868(14) -0.0162(7) 0.167(7) Uani 0.90(2) 1 d PDU D 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy1 O4 2.255(12) . ?
Dy1 O1 2.269(12) . ?
Dy1 O5 2.275(11) . ?
Dy1 O3 2.297(11) . ?
Dy1 O2 2.325(11) . ?
Dy1 O6 2.333(12) . ?
Dy1 N2 2.473(14) . ?
Dy1 N1 2.570(16) . ?
C1 C3 1.35(2) . ?
C1 N1 1.406(19) . ?
C1 H1 0.9300 . ?
C2 C3 1.36(2) . ?
C2 C4 1.38(2) . ?
C2 H2 0.9300 . ?
C3 H3 0.9300 . ?
C4 C6 1.41(2) . ?
C4 C5 1.47(2) . ?
C5 N1 1.303(18) . ?
C5 C9 1.40(2) . ?
C6 N3 1.335(10) . ?
C6 N3B 1.341(9) . ?
C6 C7 1.38(2) . ?
C7 C8 1.36(2) . ?
C7 H7 0.9300 . ?
C8 C10 1.40(2) . ?
C8 C9 1.42(2) . ?
C9 N2 1.39(2) . ?
C10 C11 1.42(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.40(2) . ?
C11 H11 0.9300 . ?
C12 N2 1.275(19) . ?
C12 H12 0.9300 . ?
C13 C14 1.553(9) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C19 1.33(2) . ?
C14 C15 1.391(9) . ?
C15 C16 1.43(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.38(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.41(2) . ?
C17 C20 1.46(2) . ?
C18 C19 1.40(2) . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 O1 1.251(18) . ?
C20 C21 1.44(2) . ?
C21 C22 1.31(2) . ?
C21 H21 0.9300 . ?
C22 O2 1.306(9) . ?
C22 C23 1.568(9) . ?
C23 F3B 1.253(10) . ?
C23 F2B 1.254(10) . ?
C23 F1B 1.254(10) . ?
C23 F3 1.273(9) . ?
C23 F2 1.276(9) . ?
C23 F1 1.276(9) . ?
C24 F6B 1.258(10) . ?
C24 F5B 1.262(9) . ?
C24 F4B 1.262(10) . ?
C24 F5 1.268(9) . ?
C24 F6 1.271(9) . ?
C24 F4 1.272(9) . ?
C24 C25 1.573(9) . ?
C25 O4 1.293(9) . ?
C25 C26 1.38(2) . ?
C26 C27 1.28(2) . ?
C26 H26 0.9300 . ?
C27 O3 1.29(2) . ?
C27 C28 1.546(9) . ?
C28 C29 1.37(2) . ?
C28 C34 1.40(2) . ?
C29 C30 1.44(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.37(3) . ?
C30 H30 0.9300 . ?
C31 C33 1.33(2) . ?
C31 C32 1.56(3) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.40(2) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 O6 1.290(9) . ?
C35 C37 1.42(2) . ?
C35 C36 1.550(9) . ?
C36 F9 1.251(10) . ?
C36 F7 1.256(10) . ?
C36 F8B 1.270(9) . ?
C36 F8 1.250(10) . ?
C36 F9B 1.261(9) . ?
C36 F7B 1.265(9) . ?
C37 C38 1.43(2) . ?
C37 H37 0.9300 . ?
C38 O5 1.228(18) . ?
C38 C39 1.51(2) . ?
C39 C41 1.38(2) . ?
C39 C40 1.391(9) . ?
C40 C44 1.35(2) . ?
C40 H40 0.9300 . ?
C41 C42 1.30(2) . ?
C41 H41 0.9300 . ?
C42 C43 1.36(2) . ?
C42 H42 0.9300 . ?
C43 C44 1.32(2) . ?
C43 C45 1.53(2) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
N3 O8 1.221(10) . ?
N3 O7 1.224(10) . ?
N3B O8B 1.212(9) . ?
N3B O7B 1.216(9) . ?

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 O1 81.4(4) . . ?
O4 Dy1 O5 119.4(4) . . ?
O1 Dy1 O5 136.5(4) . . ?
O4 Dy1 O3 73.4(4) . . ?
O1 Dy1 O3 76.5(4) . . ?
O5 Dy1 O3 74.5(4) . . ?
O4 Dy1 O2 77.3(4) . . ?
O1 Dy1 O2 72.9(4) . . ?
O5 Dy1 O2 144.8(4) . . ?
O3 Dy1 O2 140.2(4) . . ?
O4 Dy1 O6 77.5(4) . . ?
O1 Dy1 O6 150.1(4) . . ?
O5 Dy1 O6 73.1(4) . . ?
O3 Dy1 O6 116.5(4) . . ?
O2 Dy1 O6 81.9(4) . . ?
O4 Dy1 N2 145.4(5) . . ?
O1 Dy1 N2 107.6(4) . . ?
O5 Dy1 N2 77.4(4) . . ?
O3 Dy1 N2 140.8(5) . . ?
O2 Dy1 N2 73.9(4) . . ?
O6 Dy1 N2 79.8(4) . . ?
O4 Dy1 N1 148.4(4) . . ?
O1 Dy1 N1 72.3(4) . . ?
O5 Dy1 N1 72.8(4) . . ?
O3 Dy1 N1 83.5(5) . . ?
O2 Dy1 N1 110.1(4) . . ?
O6 Dy1 N1 133.3(4) . . ?
N2 Dy1 N1 62.3(5) . . ?
C3 C1 N1 121(2) . . ?
C3 C1 H1 119.7 . . ?
N1 C1 H1 119.7 . . ?
C3 C2 C4 122(2) . . ?
C3 C2 H2 118.8 . . ?
C4 C2 H2 118.8 . . ?
C1 C3 C2 121(2) . . ?
C1 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C2 C4 C6 128(2) . . ?
C2 C4 C5 114(2) . . ?
C6 C4 C5 118(2) . . ?
N1 C5 C9 118(2) . . ?
N1 C5 C4 124(2) . . ?
C9 C5 C4 118(2) . . ?
N3 C6 N3B 9(2) . . ?
N3 C6 C7 116(3) . . ?
N3B C6 C7 113(2) . . ?
N3 C6 C4 121(3) . . ?
N3B C6 C4 126(2) . . ?
C7 C6 C4 121.3(17) . . ?
C8 C7 C6 121(2) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C10 122(2) . . ?
C7 C8 C9 120(2) . . ?
C10 C8 C9 118(2) . . ?
N2 C9 C5 115.4(19) . . ?
N2 C9 C8 124(2) . . ?
C5 C9 C8 120(2) . . ?
C8 C10 C11 118(2) . . ?
C8 C10 H10 120.8 . . ?
C11 C10 H10 120.8 . . ?
C12 C11 C10 115(2) . . ?
C12 C11 H11 122.3 . . ?
C10 C11 H11 122.3 . . ?
N2 C12 C11 131(2) . . ?
N2 C12 H12 114.5 . . ?
C11 C12 H12 114.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C19 C14 C15 119.2(19) . . ?
C19 C14 C13 125(2) . . ?
C15 C14 C13 116(2) . . ?
C14 C15 C16 122.6(19) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C17 C16 C15 117(2) . . ?
C17 C16 H16 121.3 . . ?
C15 C16 H16 121.3 . . ?
C16 C17 C18 118(2) . . ?
C16 C17 C20 124(2) . . ?
C18 C17 C20 117(2) . . ?
C19 C18 C17 122(2) . . ?
C19 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C14 C19 C18 120(2) . . ?
C14 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
O1 C20 C21 119.6(19) . . ?
O1 C20 C17 120(2) . . ?
C21 C20 C17 120(2) . . ?
C22 C21 C20 124.7(19) . . ?
C22 C21 H21 117.6 . . ?
C20 C21 H21 117.6 . . ?
O2 C22 C21 128.5(16) . . ?
O2 C22 C23 110.9(13) . . ?
C21 C22 C23 120.4(14) . . ?
F3B C23 F2B 114.0(12) . . ?
F3B C23 F1B 114.0(12) . . ?
F2B C23 F1B 113.8(12) . . ?
F3B C23 F3 55(6) . . ?
F2B C23 F3 59(6) . . ?
F1B C23 F3 144(2) . . ?
F3B C23 F2 141(5) . . ?
F2B C23 F2 62(6) . . ?
F1B C23 F2 52(6) . . ?
F3 C23 F2 110.9(9) . . ?
F3B C23 F1 57(6) . . ?
F2B C23 F1 159(4) . . ?
F1B C23 F1 61(6) . . ?
F3 C23 F1 110.8(9) . . ?
F2 C23 F1 111.0(9) . . ?
F3B C23 C22 110(4) . . ?
F2B C23 C22 94(4) . . ?
F1B C23 C22 108.8(10) . . ?
F3 C23 C22 107.5(14) . . ?
F2 C23 C22 109.3(13) . . ?
F1 C23 C22 107.3(8) . . ?
F6B C24 F5B 113.4(12) . . ?
F6B C24 F4B 113.0(12) . . ?
F5B C24 F4B 112.7(12) . . ?
F6B C24 F5 137(3) . . ?
F5B C24 F5 73(3) . . ?
F4B C24 F5 40(3) . . ?
F6B C24 F6 41(3) . . ?
F5B C24 F6 149(3) . . ?
F4B C24 F6 76(3) . . ?
F5 C24 F6 111.8(11) . . ?
F6B C24 F4 71(3) . . ?
F5B C24 F4 44(3) . . ?
F4B C24 F4 144(3) . . ?
F5 C24 F4 111.6(11) . . ?
F6 C24 F4 111.5(11) . . ?
F6B C24 C25 108(3) . . ?
F5B C24 C25 102(3) . . ?
F4B C24 C25 107(3) . . ?
F5 C24 C25 111.9(17) . . ?
F6 C24 C25 104.1(19) . . ?
F4 C24 C25 105.5(19) . . ?
O4 C25 C26 118.1(17) . . ?
O4 C25 C24 119.9(17) . . ?
C26 C25 C24 122.0(15) . . ?
C27 C26 C25 131(2) . . ?
C27 C26 H26 114.5 . . ?
C25 C26 H26 114.5 . . ?
C26 C27 O3 124(2) . . ?
C26 C27 C28 127(3) . . ?
O3 C27 C28 109(2) . . ?
C29 C28 C34 121(2) . . ?
C29 C28 C27 118(2) . . ?
C34 C28 C27 121(2) . . ?
C28 C29 C30 122(2) . . ?
C28 C29 H29 119.0 . . ?
C30 C29 H29 119.0 . . ?
C31 C30 C29 115(2) . . ?
C31 C30 H30 122.3 . . ?
C29 C30 H30 122.3 . . ?
C33 C31 C30 121(3) . . ?
C33 C31 C32 120(3) . . ?
C30 C31 C32 118(2) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 C34 124(3) . . ?
C31 C33 H33 117.9 . . ?
C34 C33 H33 117.9 . . ?
C33 C34 C28 115(2) . . ?
C33 C34 H34 122.7 . . ?
C28 C34 H34 122.7 . . ?
O6 C35 C37 121.3(16) . . ?
O6 C35 C36 117.1(15) . . ?
C37 C35 C36 121.1(14) . . ?
F9 C36 F7 113.9(13) . . ?
F9 C36 F8B 138(7) . . ?
F7 C36 F8B 79(7) . . ?
F9 C36 F8 114.5(13) . . ?
F7 C36 F8 114.0(13) . . ?
F8B C36 F8 35(6) . . ?
F9 C36 F9B 61(7) . . ?
F7 C36 F9B 54(7) . . ?
F8B C36 F9B 113.0(10) . . ?
F8 C36 F9B 132(8) . . ?
F9 C36 F7B 52(7) . . ?
F7 C36 F7B 166(7) . . ?
F8B C36 F7B 112.4(10) . . ?
F8 C36 F7B 77(6) . . ?
F9B C36 F7B 112.8(10) . . ?
F9 C36 C35 119(6) . . ?
F7 C36 C35 79(6) . . ?
F8B C36 C35 102.1(15) . . ?
F8 C36 C35 112(7) . . ?
F9B C36 C35 110.7(14) . . ?
F7B C36 C35 105.1(15) . . ?
C35 C37 C38 126.8(19) . . ?
C35 C37 H37 116.6 . . ?
C38 C37 H37 116.6 . . ?
O5 C38 C37 120(2) . . ?
O5 C38 C39 121.3(18) . . ?
C37 C38 C39 118(2) . . ?
C41 C39 C40 116(2) . . ?
C41 C39 C38 118.8(18) . . ?
C40 C39 C38 125(2) . . ?
C44 C40 C39 121(2) . . ?
C44 C40 H40 119.4 . . ?
C39 C40 H40 119.4 . . ?
C42 C41 C39 121(2) . . ?
C42 C41 H41 119.4 . . ?
C39 C41 H41 119.4 . . ?
C41 C42 C43 120(2) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 H42 119.9 . . ?
C44 C43 C42 121(2) . . ?
C44 C43 C45 117(2) . . ?
C42 C43 C45 122(2) . . ?
C43 C44 C40 119(2) . . ?
C43 C44 H44 120.4 . . ?
C40 C44 H44 120.4 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C5 N1 C1 118.5(18) . . ?
C5 N1 Dy1 121.4(13) . . ?
C1 N1 Dy1 120.1(13) . . ?
C12 N2 C9 113.0(16) . . ?
C12 N2 Dy1 123.9(14) . . ?
C9 N2 Dy1 123.0(13) . . ?
C20 O1 Dy1 140.6(14) . . ?
C22 O2 Dy1 131.8(10) . . ?
C27 O3 Dy1 132.6(13) . . ?
C25 O4 Dy1 137.8(12) . . ?
C38 O5 Dy1 141.5(13) . . ?
C35 O6 Dy1 135.1(12) . . ?
O8 N3 O7 117(2) . . ?
O8 N3 C6 118.7(19) . . ?
O7 N3 C6 119.7(19) . . ?
O8B N3B O7B 119(2) . . ?
O8B N3B C6 120.7(17) . . ?
O7B N3B C6 116.6(16) . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.03
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.699
_refine_diff_density_rms         0.118
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1444532'
_audit_update_record             
;
2016-02-09 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;
_audit_creation_date             2015-12-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H33 Dy F9 N2 O6'
_chemical_formula_sum            'C52 H33 Dy F9 N2 O6'
_chemical_formula_weight         1115.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/c 1'
_space_group_name_Hall           '-P 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'

_cell_length_a                   22.748(6)
_cell_length_b                   10.942(3)
_cell_length_c                   21.315(5)
_cell_angle_alpha                90
_cell_angle_beta                 108.438(6)
_cell_angle_gamma                90
_cell_volume                     5033(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10079
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.242
_cell_measurement_theta_min      0.944
_shelx_estimated_absorpt_T_max   0.731
_shelx_estimated_absorpt_T_min   0.575
_exptl_absorpt_coefficient_mu    1.567
_exptl_absorpt_correction_T_max  0.731
_exptl_absorpt_correction_T_min  0.575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2216
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1345
_diffrn_reflns_av_unetI/netI     0.1874
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            26282
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.438
_diffrn_reflns_theta_min         0.944
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.0971
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6094
_reflns_number_total             10079
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.023
_refine_diff_density_min         -1.046
_refine_diff_density_rms         0.122
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         10079
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1265
_refine_ls_R_factor_gt           0.0590
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1326P)²+89.4697P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1741
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C52-C50
 2.5 with sigma of 0.02
 F6-F5
 2.1 with sigma of 0.02
 F4-F5
 2.1 with sigma of 0.02
 F5-F4
 2.4 with sigma of 0.02
 F5-F6
 2.4 with sigma of 0.02
3. Rigid bond restraints
 C40, C41
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C38, C37
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F5, C15
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C51, C50
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F7, C29
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F7) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(C33) \\sim Ueq, Uanis(C40)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C32) \\sim Ueq, Uanis(C6) \\sim Ueq,
Uanis(C21) \\sim Ueq, Uanis(C42) \\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C27)
\\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C23) \\sim Ueq,
Uanis(C49) \\sim Ueq, Uanis(F8) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
5. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B)
6.b Aromatic/amide H refined with riding coordinates:
 C40(H40), C42(H42), C20(H20), C28(H28), C43(H43), C39(H39), C17(H17),
 C34(H34), C52(H52), C49(H49), C14(H14), C6(H6), C38(H38), C21(H21), C24(H24),
 C11(H11), C7(H7), C25(H25), C23(H23), C45(H45), C12(H12), C35(H35), C46(H46),
 C44(H44), C26(H26), C51(H51), C37(H37), C50(H50), C10(H10), C9(H9), C3(H3)
;
_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
Dy1 Dy 0.29386(5) 0.87855(9) 0.29267(5) 0.0396(3) Uani 1 1 d . U . . .
O3 O 0.1865(7) 0.8740(15) 0.2457(8) 0.062(3) Uani 1 1 d . U . . .
O4 O 0.2741(7) 0.7542(13) 0.2001(8) 0.052(3) Uani 1 1 d . U . . .
C33 C 0.2377(11) 0.9968(18) 0.4723(11) 0.045(4) Uani 1 1 d . U . . .
O6 O 0.3725(8) 1.0026(16) 0.3629(9) 0.064(4) Uani 1 1 d . U . . .
O5 O 0.2616(7) 0.9466(14) 0.3776(8) 0.055(3) Uani 1 1 d . U . . .
C2 C 0.1550(14) 0.790(3) 0.2124(16) 0.077(6) Uani 1 1 d . U . . .
O1 O 0.2633(7) 0.7066(13) 0.3373(8) 0.053(3) Uani 1 1 d . U . . .
N2 N 0.3555(10) 0.9739(19) 0.2245(10) 0.060(4) Uani 1 1 d . U . . .
C32 C 0.2768(10) 1.0030(18) 0.4310(11) 0.044(4) Uani 1 1 d . U . . .
C18 C 0.2872(13) 0.5995(19) 0.3590(13) 0.059(5) Uani 1 1 d . U . . .
C30 C 0.3767(13) 1.065(3) 0.4159(14) 0.068(5) Uani 1 1 d . U . . .
C40 C 0.0784(14) 0.883(3) 0.4551(17) 0.087(6) Uani 1 1 d . U . . .
H40 H 0.0628 0.8641 0.4103 0.104 Uiso 1 1 calc R . . . .
O2 O 0.3781(8) 0.7528(16) 0.3216(8) 0.062(4) Uani 1 1 d . U . . .
C27 C 0.1469(13) 0.497(2) 0.4051(14) 0.067(5) Uani 1 1 d . U . . .
C19 C 0.2444(12) 0.526(2) 0.3832(11) 0.051(5) Uani 1 1 d . U . . .
C4 C 0.2291(12) 0.684(2) 0.1714(13) 0.062(5) Uani 1 1 d . U . . .
C42 C 0.1796(11) 0.9513(19) 0.4459(11) 0.048(4) Uani 1 1 d . U . . .
H42 H 0.1658 0.9325 0.4010 0.058 Uiso 1 1 calc R . . . .
N1 N 0.2631(10) 1.0906(16) 0.2531(10) 0.056(4) Uani 1 1 d . U . . .
C20 C 0.2666(14) 0.412(2) 0.4154(13) 0.066(6) Uani 1 1 d . U . . .
H20 H 0.3059 0.3835 0.4185 0.079 Uiso 1 1 calc R . . . .
C41 C 0.1398(12) 0.931(2) 0.4828(12) 0.056(4) Uani 1 1 d . U . . .
C28 C 0.1873(13) 0.562(2) 0.3784(14) 0.068(7) Uani 1 1 d . U . . .
H28 H 0.1730 0.6344 0.3559 0.081 Uiso 1 1 calc R . . . .
C43 C 0.2140(16) 1.145(3) 0.2687(16) 0.086(8) Uani 1 1 d . U . . .
H43 H 0.1886 1.0953 0.2844 0.103 Uiso 1 1 calc R . . . .
C39 C 0.0431(19) 0.864(4) 0.4958(19) 0.121(14) Uani 1 1 d . U . . .
H39 H 0.0033 0.8320 0.4789 0.145 Uiso 1 1 calc R . . . .
C17 C 0.3414(13) 0.565(2) 0.3542(13) 0.063(6) Uani 1 1 d . U . . .
H17 H 0.3514 0.4825 0.3617 0.075 Uiso 1 1 calc R . . . .
C48 C 0.3499(14) 1.090(2) 0.2118(13) 0.067(6) Uani 1 1 d . U . . .
C16 C 0.3853(16) 0.639(3) 0.3389(19) 0.096(7) Uani 1 1 d . U . . .
C34 C 0.2544(12) 1.035(2) 0.5374(11) 0.055(5) Uani 1 1 d . U . . .
H34 H 0.2928 1.0723 0.5562 0.066 Uiso 1 1 calc R . . . .
C31 C 0.3345(12) 1.067(2) 0.4498(13) 0.061(5) Uani 1 1 d . U . . .
H31A H 0.3244 1.1524 0.4532 0.073 Uiso 1 1 calc R . . . .
H31B H 0.3567 1.0403 0.4944 0.073 Uiso 1 1 calc R . . . .
C22 C 0.1704(15) 0.388(3) 0.4372(16) 0.081(7) Uani 1 1 d . U . . .
C36 C 0.1590(13) 0.968(2) 0.5492(13) 0.060(5) Uani 1 1 d . U . . .
C52 C 0.3953(15) 0.905(3) 0.2054(15) 0.084(8) Uani 1 1 d D U . . .
H52 H 0.3974 0.8205 0.2120 0.100 Uiso 1 1 calc R . . . .
C49 C 0.3904(16) 1.144(3) 0.1825(16) 0.091(7) Uani 1 1 d . U . . .
H49 H 0.3849 1.2269 0.1738 0.110 Uiso 1 1 calc R . . . .
C14 C 0.3023(12) 0.5768(19) 0.1238(12) 0.056(5) Uani 1 1 d . U . . .
H14 H 0.3312 0.6372 0.1426 0.067 Uiso 1 1 calc R . . . .
C6 C 0.2003(13) 0.487(2) 0.0971(13) 0.063(5) Uani 1 1 d . U . . .
H6 H 0.1602 0.4904 0.0995 0.076 Uiso 1 1 calc R . . . .
C5 C 0.2447(11) 0.5848(18) 0.1316(11) 0.052(4) Uani 1 1 d . U . . .
C38 C 0.0682(19) 0.895(4) 0.566(2) 0.129(15) Uani 1 1 d . U . . .
H38 H 0.0448 0.8814 0.5938 0.155 Uiso 1 1 calc R . . . .
C21 C 0.2276(14) 0.346(2) 0.4419(14) 0.072(6) Uani 1 1 d . U . . .
H21 H 0.2413 0.2725 0.4632 0.087 Uiso 1 1 calc R . . . .
C8 C 0.2744(13) 0.394(2) 0.0586(13) 0.069(6) Uani 1 1 d . U . . .
C24 C 0.0730(17) 0.367(4) 0.4618(18) 0.104(8) Uani 1 1 d . U . . .
H24 H 0.0485 0.3249 0.4822 0.124 Uiso 1 1 calc R . . . .
C13 C 0.3199(14) 0.481(2) 0.0886(14) 0.069(6) Uani 1 1 d . U . . .
C11 C 0.3955(17) 0.385(3) 0.0494(19) 0.107(12) Uani 1 1 d . U . . .
H11 H 0.4353 0.3818 0.0462 0.129 Uiso 1 1 calc R . . . .
C7 C 0.2146(14) 0.398(2) 0.0638(15) 0.077(7) Uani 1 1 d . U . . .
H7 H 0.1856 0.3380 0.0440 0.093 Uiso 1 1 calc R . . . .
C25 C 0.0510(18) 0.481(4) 0.431(2) 0.121(13) Uani 1 1 d . U . . .
H25 H 0.0137 0.5166 0.4310 0.145 Uiso 1 1 calc R . . . .
C23 C 0.1267(16) 0.318(3) 0.4627(16) 0.091(7) Uani 1 1 d . U . . .
H23 H 0.1369 0.2395 0.4793 0.110 Uiso 1 1 calc R . . . .
C45 C 0.2494(16) 1.337(3) 0.2461(14) 0.079(7) Uani 1 1 d . U . . .
H45 H 0.2493 1.4217 0.2491 0.095 Uiso 1 1 calc R . . . .
C12 C 0.3789(17) 0.476(3) 0.084(2) 0.117(14) Uani 1 1 d . U . . .
H12 H 0.4078 0.5348 0.1048 0.141 Uiso 1 1 calc R . . . .
C35 C 0.2164(13) 1.020(2) 0.5742(13) 0.062(5) Uani 1 1 d . U . . .
H35 H 0.2296 1.0465 0.6180 0.074 Uiso 1 1 calc R . . . .
C46 C 0.2944(17) 1.283(3) 0.2275(16) 0.087(8) Uani 1 1 d . U . . .
H46 H 0.3196 1.3316 0.2107 0.105 Uiso 1 1 calc R . . . .
C44 C 0.2008(17) 1.270(3) 0.2620(15) 0.086(8) Uani 1 1 d . U . . .
H44 H 0.1654 1.3055 0.2670 0.104 Uiso 1 1 calc R . . . .
C26 C 0.0920(19) 0.536(4) 0.402(2) 0.141(18) Uani 1 1 d . U . . .
H26 H 0.0783 0.6064 0.3772 0.169 Uiso 1 1 calc R . . . .
C51 C 0.4357(14) 0.967(3) 0.1736(15) 0.083(7) Uani 1 1 d . U . . .
H51 H 0.4626 0.9204 0.1583 0.100 Uiso 1 1 calc R . . . .
C47 C 0.3040(14) 1.162(2) 0.2323(14) 0.071(6) Uani 1 1 d . U . . .
C37 C 0.1226(16) 0.939(3) 0.5882(16) 0.088(8) Uani 1 1 d . U . . .
H37 H 0.1386 0.9541 0.6334 0.106 Uiso 1 1 calc R . . . .
C50 C 0.435(2) 1.092(3) 0.166(2) 0.133(15) Uani 1 1 d D U . . .
H50 H 0.4629 1.1344 0.1502 0.160 Uiso 1 1 calc R . . . .
C10 C 0.3504(15) 0.295(3) 0.0183(15) 0.080(7) Uani 1 1 d . U . . .
H10 H 0.3610 0.2326 -0.0055 0.096 Uiso 1 1 calc R . . . .
C9 C 0.2928(14) 0.299(2) 0.0226(14) 0.075(7) Uani 1 1 d . U . . .
H9 H 0.2644 0.2387 0.0019 0.089 Uiso 1 1 calc R . . . .
C3 C 0.1676(12) 0.690(2) 0.1773(13) 0.062(5) Uani 1 1 d . U . . .
H3 H 0.1379 0.6313 0.1587 0.075 Uiso 1 1 calc R . . . .
F3 F 0.0566(11) 0.885(2) 0.1880(13) 0.145(7) Uani 1 1 d . U . . .
F1 F 0.0820(9) 0.794(2) 0.2762(12) 0.124(6) Uani 1 1 d . U . . .
C1 C 0.0890(17) 0.788(4) 0.222(2) 0.105(6) Uani 1 1 d . U . . .
F2 F 0.0528(11) 0.699(3) 0.1875(14) 0.153(7) Uani 1 1 d . U . . .
F9 F 0.4837(10) 1.088(2) 0.4388(12) 0.128(6) Uani 1 1 d . U . . .
F6 F 0.4931(12) 0.663(3) 0.3697(13) 0.175(8) Uani 1 1 d D U . . .
F4 F 0.4604(12) 0.481(3) 0.3614(13) 0.165(8) Uani 1 1 d D U . . .
C29 C 0.4316(19) 1.143(4) 0.436(2) 0.115(6) Uani 1 1 d . U . . .
F8 F 0.4290(12) 1.226(2) 0.3923(14) 0.147(7) Uani 1 1 d . U . . .
F7 F 0.4396(11) 1.206(2) 0.4901(13) 0.148(7) Uani 1 1 d . U . . .
F5 F 0.4483(14) 0.587(3) 0.2685(12) 0.194(9) Uani 1 1 d D U . . .
C15 C 0.447(2) 0.582(5) 0.329(3) 0.141(7) Uani 1 1 d . U . . .


_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 O3 2.329(16) . ?
Dy1 O4 2.320(15) . ?
Dy1 O6 2.365(17) . ?
Dy1 O5 2.282(16) . ?
Dy1 O1 2.312(14) . ?
Dy1 N2 2.54(2) . ?
Dy1 O2 2.281(17) . ?
Dy1 N1 2.492(18) . ?
O3 C2 1.24(3) . ?
O4 C4 1.27(3) . ?
C33 C32 1.44(3) . ?
C33 C42 1.36(3) . ?
C33 C34 1.38(3) . ?
O6 C30 1.30(3) . ?
O5 C32 1.24(3) . ?
C2 C3 1.40(4) . ?
C2 C1 1.58(5) . ?
O1 C18 1.31(3) . ?
N2 C48 1.30(3) . ?
N2 C52 1.34(3) . ?
C32 C31 1.43(3) . ?
C18 C19 1.48(3) . ?
C18 C17 1.32(3) . ?
C30 C31 1.37(3) . ?
C30 C29 1.46(4) . ?
C40 H40 0.9300 . ?
C40 C41 1.44(4) . ?
C40 C39 1.37(4) . ?
O2 C16 1.29(3) . ?
C27 C28 1.42(3) . ?
C27 C22 1.40(4) . ?
C27 C26 1.30(4) . ?
C19 C20 1.43(3) . ?
C19 C28 1.33(3) . ?
C4 C5 1.49(3) . ?
C4 C3 1.44(4) . ?
C42 H42 0.9300 . ?
C42 C41 1.39(3) . ?
N1 C43 1.40(3) . ?
N1 C47 1.39(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.40(4) . ?
C41 C36 1.40(3) . ?
C28 H28 0.9300 . ?
C43 H43 0.9300 . ?
C43 C44 1.40(4) . ?
C39 H39 0.9300 . ?
C39 C38 1.46(5) . ?
C17 H17 0.9300 . ?
C17 C16 1.41(4) . ?
C48 C49 1.39(4) . ?
C48 C47 1.48(4) . ?
C16 C15 1.62(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.35(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C22 C21 1.35(4) . ?
C22 C23 1.49(4) . ?
C36 C35 1.37(4) . ?
C36 C37 1.38(4) . ?
C52 H52 0.9300 . ?
C52 C51 1.47(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.31(5) . ?
C14 H14 0.9300 . ?
C14 C5 1.37(3) . ?
C14 C13 1.42(3) . ?
C6 H6 0.9300 . ?
C6 C5 1.49(3) . ?
C6 C7 1.31(3) . ?
C38 H38 0.9300 . ?
C38 C37 1.27(4) . ?
C21 H21 0.9300 . ?
C8 C13 1.40(3) . ?
C8 C7 1.40(4) . ?
C8 C9 1.43(4) . ?
C24 H24 0.9300 . ?
C24 C25 1.42(5) . ?
C24 C23 1.33(4) . ?
C13 C12 1.38(4) . ?
C11 H11 0.9300 . ?
C11 C12 1.36(4) . ?
C11 C10 1.42(4) . ?
C7 H7 0.9300 . ?
C25 H25 0.9300 . ?
C25 C26 1.41(5) . ?
C23 H23 0.9300 . ?
C45 H45 0.9300 . ?
C45 C46 1.34(4) . ?
C45 C44 1.45(4) . ?
C12 H12 0.9300 . ?
C35 H35 0.9300 . ?
C46 H46 0.9300 . ?
C46 C47 1.34(4) . ?
C44 H44 0.9300 . ?
C26 H26 0.9300 . ?
C51 H51 0.9300 . ?
C51 C50 1.38(4) . ?
C37 H37 0.9300 . ?
C50 H50 0.9300 . ?
C10 H10 0.9300 . ?
C10 C9 1.34(4) . ?
C9 H9 0.9300 . ?
C3 H3 0.9300 . ?
F3 C1 1.36(4) . ?
F1 C1 1.21(4) . ?
C1 F2 1.34(4) . ?
F9 C29 1.31(4) . ?
F6 C15 1.44(5) . ?
F4 C15 1.29(5) . ?
C29 F8 1.29(5) . ?
C29 F7 1.31(4) . ?
F5 C15 1.29(5) . ?

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 Dy1 O6 139.9(6) . . ?
O3 Dy1 N2 117.2(7) . . ?
O3 Dy1 N1 74.4(6) . . ?
O4 Dy1 O3 74.2(6) . . ?
O4 Dy1 O6 141.2(6) . . ?
O4 Dy1 N2 75.4(6) . . ?
O4 Dy1 N1 107.5(6) . . ?
O6 Dy1 N2 71.5(6) . . ?
O6 Dy1 N1 75.8(6) . . ?
O5 Dy1 O3 77.9(6) . . ?
O5 Dy1 O4 147.2(6) . . ?
O5 Dy1 O6 71.3(6) . . ?
O5 Dy1 O1 74.1(5) . . ?
O5 Dy1 N2 133.9(6) . . ?
O5 Dy1 N1 80.7(6) . . ?
O1 Dy1 O3 75.4(6) . . ?
O1 Dy1 O4 82.5(5) . . ?
O1 Dy1 O6 118.2(6) . . ?
O1 Dy1 N2 149.5(6) . . ?
O1 Dy1 N1 143.9(6) . . ?
O2 Dy1 O3 141.3(6) . . ?
O2 Dy1 O4 78.2(6) . . ?
O2 Dy1 O6 76.8(6) . . ?
O2 Dy1 O5 115.9(6) . . ?
O2 Dy1 O1 74.6(6) . . ?
O2 Dy1 N2 80.4(7) . . ?
O2 Dy1 N1 140.8(6) . . ?
N1 Dy1 N2 64.6(7) . . ?
C2 O3 Dy1 126.8(18) . . ?
C4 O4 Dy1 132.3(17) . . ?
C42 C33 C32 118(2) . . ?
C42 C33 C34 117(2) . . ?
C34 C33 C32 125(2) . . ?
C30 O6 Dy1 133.3(17) . . ?
C32 O5 Dy1 145.3(15) . . ?
O3 C2 C3 135(3) . . ?
O3 C2 C1 110(3) . . ?
C3 C2 C1 115(3) . . ?
C18 O1 Dy1 136.6(15) . . ?
C48 N2 Dy1 119.1(19) . . ?
C48 N2 C52 121(2) . . ?
C52 N2 Dy1 119.3(16) . . ?
O5 C32 C33 119(2) . . ?
O5 C32 C31 118(2) . . ?
C31 C32 C33 123(2) . . ?
O1 C18 C19 111(2) . . ?
O1 C18 C17 121(2) . . ?
C17 C18 C19 127(2) . . ?
O6 C30 C31 127(3) . . ?
O6 C30 C29 112(3) . . ?
C31 C30 C29 121(3) . . ?
C41 C40 H40 120.6 . . ?
C39 C40 H40 120.5 . . ?
C39 C40 C41 119(3) . . ?
C16 O2 Dy1 132.6(19) . . ?
C22 C27 C28 115(3) . . ?
C26 C27 C28 123(3) . . ?
C26 C27 C22 121(3) . . ?
C20 C19 C18 118(2) . . ?
C28 C19 C18 123(2) . . ?
C28 C19 C20 119(2) . . ?
O4 C4 C5 114(2) . . ?
O4 C4 C3 126(2) . . ?
C3 C4 C5 120(2) . . ?
C33 C42 H42 118.5 . . ?
C33 C42 C41 123(2) . . ?
C41 C42 H42 118.5 . . ?
C43 N1 Dy1 118.5(16) . . ?
C47 N1 Dy1 119.1(17) . . ?
C47 N1 C43 120(2) . . ?
C19 C20 H20 121.0 . . ?
C21 C20 C19 118(3) . . ?
C21 C20 H20 121.0 . . ?
C42 C41 C40 123(2) . . ?
C42 C41 C36 118(2) . . ?
C36 C41 C40 118(3) . . ?
C27 C28 H28 117.9 . . ?
C19 C28 C27 124(2) . . ?
C19 C28 H28 117.9 . . ?
N1 C43 H43 118.1 . . ?
N1 C43 C44 124(3) . . ?
C44 C43 H43 118.1 . . ?
C40 C39 H39 120.3 . . ?
C40 C39 C38 120(4) . . ?
C38 C39 H39 120.2 . . ?
C18 C17 H17 116.7 . . ?
C18 C17 C16 127(3) . . ?
C16 C17 H17 116.7 . . ?
N2 C48 C49 118(3) . . ?
N2 C48 C47 119(2) . . ?
C49 C48 C47 122(3) . . ?
O2 C16 C17 126(3) . . ?
O2 C16 C15 112(3) . . ?
C17 C16 C15 121(3) . . ?
C33 C34 H34 119.3 . . ?
C35 C34 C33 122(3) . . ?
C35 C34 H34 119.2 . . ?
C32 C31 H31A 106.0 . . ?
C32 C31 H31B 106.0 . . ?
C30 C31 C32 125(2) . . ?
C30 C31 H31A 106.1 . . ?
C30 C31 H31B 106.0 . . ?
H31A C31 H31B 106.3 . . ?
C27 C22 C23 115(3) . . ?
C21 C22 C27 122(3) . . ?
C21 C22 C23 123(3) . . ?
C35 C36 C41 118(3) . . ?
C35 C36 C37 123(3) . . ?
C37 C36 C41 119(3) . . ?
N2 C52 H52 121.3 . . ?
N2 C52 C51 117(3) . . ?
C51 C52 H52 121.3 . . ?
C48 C49 H49 115.9 . . ?
C50 C49 C48 128(3) . . ?
C50 C49 H49 115.8 . . ?
C5 C14 H14 118.3 . . ?
C5 C14 C13 123(2) . . ?
C13 C14 H14 118.2 . . ?
C5 C6 H6 118.1 . . ?
C7 C6 H6 118.2 . . ?
C7 C6 C5 124(3) . . ?
C4 C5 C6 124(2) . . ?
C14 C5 C4 122(2) . . ?
C14 C5 C6 115(2) . . ?
C39 C38 H38 120.3 . . ?
C37 C38 C39 120(4) . . ?
C37 C38 H38 120.1 . . ?
C20 C21 H21 119.4 . . ?
C22 C21 C20 121(3) . . ?
C22 C21 H21 119.4 . . ?
C13 C8 C9 116(3) . . ?
C7 C8 C13 122(3) . . ?
C7 C8 C9 121(2) . . ?
C25 C24 H24 118.3 . . ?
C23 C24 H24 118.4 . . ?
C23 C24 C25 123(4) . . ?
C8 C13 C14 117(3) . . ?
C12 C13 C14 121(2) . . ?
C12 C13 C8 122(3) . . ?
C12 C11 H11 120.9 . . ?
C12 C11 C10 118(3) . . ?
C10 C11 H11 120.9 . . ?
C6 C7 C8 119(3) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C24 C25 H25 123.7 . . ?
C26 C25 C24 113(4) . . ?
C26 C25 H25 123.6 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120(3) . . ?
C24 C23 H23 119.8 . . ?
C46 C45 H45 118.1 . . ?
C46 C45 C44 124(3) . . ?
C44 C45 H45 118.2 . . ?
C13 C12 H12 119.5 . . ?
C11 C12 C13 121(3) . . ?
C11 C12 H12 119.4 . . ?
C34 C35 C36 122(3) . . ?
C34 C35 H35 118.9 . . ?
C36 C35 H35 118.9 . . ?
C45 C46 H46 119.1 . . ?
C47 C46 C45 122(3) . . ?
C47 C46 H46 119.0 . . ?
C43 C44 C45 111(3) . . ?
C43 C44 H44 124.4 . . ?
C45 C44 H44 124.4 . . ?
C27 C26 C25 127(4) . . ?
C27 C26 H26 116.6 . . ?
C25 C26 H26 116.6 . . ?
C52 C51 H51 119.0 . . ?
C50 C51 C52 122(3) . . ?
C50 C51 H51 119.0 . . ?
N1 C47 C48 114(2) . . ?
C46 C47 N1 118(3) . . ?
C46 C47 C48 128(3) . . ?
C36 C37 H37 118.1 . . ?
C38 C37 C36 124(3) . . ?
C38 C37 H37 118.2 . . ?
C49 C50 C51 112(3) . . ?
C49 C50 H50 123.8 . . ?
C51 C50 H50 123.9 . . ?
C11 C10 H10 119.2 . . ?
C9 C10 C11 122(3) . . ?
C9 C10 H10 119.3 . . ?
C8 C9 H9 119.5 . . ?
C10 C9 C8 121(3) . . ?
C10 C9 H9 119.5 . . ?
C2 C3 C4 117(2) . . ?
C2 C3 H3 121.6 . . ?
C4 C3 H3 121.6 . . ?
F3 C1 C2 107(3) . . ?
F1 C1 C2 123(4) . . ?
F1 C1 F3 104(4) . . ?
F1 C1 F2 109(4) . . ?
F2 C1 C2 112(3) . . ?
F2 C1 F3 98(3) . . ?
F9 C29 C30 115(4) . . ?
F8 C29 C30 111(4) . . ?
F8 C29 F9 101(3) . . ?
F8 C29 F7 103(4) . . ?
F7 C29 C30 116(4) . . ?
F7 C29 F9 109(3) . . ?
F6 C15 C16 100(4) . . ?
F4 C15 C16 109(4) . . ?
F4 C15 F6 102(4) . . ?
F5 C15 C16 114(4) . . ?
F5 C15 F6 110(4) . . ?
F5 C15 F4 120(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Dy1 O3 C2 C3 -19(5) . . . . ?
Dy1 O3 C2 C1 150(2) . . . . ?
Dy1 O4 C4 C5 -156.4(15) . . . . ?
Dy1 O4 C4 C3 20(4) . . . . ?
Dy1 O6 C30 C31 6(4) . . . . ?
Dy1 O6 C30 C29 -171(2) . . . . ?
Dy1 O5 C32 C33 -166.8(16) . . . . ?
Dy1 O5 C32 C31 10(4) . . . . ?
Dy1 O1 C18 C19 179.3(15) . . . . ?
Dy1 O1 C18 C17 -5(4) . . . . ?
Dy1 N2 C48 C49 171(2) . . . . ?
Dy1 N2 C48 C47 -5(3) . . . . ?
Dy1 N2 C52 C51 -172(2) . . . . ?
Dy1 O2 C16 C17 -10(5) . . . . ?
Dy1 O2 C16 C15 159(3) . . . . ?
Dy1 N1 C43 C44 166(3) . . . . ?
Dy1 N1 C47 C48 23(3) . . . . ?
Dy1 N1 C47 C46 -163(2) . . . . ?
O3 C2 C3 C4 -7(5) . . . . ?
O3 C2 C1 F3 74(4) . . . . ?
O3 C2 C1 F1 -47(5) . . . . ?
O3 C2 C1 F2 -180(3) . . . . ?
O4 C4 C5 C14 -4(3) . . . . ?
O4 C4 C5 C6 176(2) . . . . ?
O4 C4 C3 C2 7(4) . . . . ?
C33 C32 C31 C30 172(2) . . . . ?
C33 C42 C41 C40 -180(2) . . . . ?
C33 C42 C41 C36 4(3) . . . . ?
C33 C34 C35 C36 -1(4) . . . . ?
O6 C30 C31 C32 -2(5) . . . . ?
O6 C30 C29 F9 -49(5) . . . . ?
O6 C30 C29 F8 65(4) . . . . ?
O6 C30 C29 F7 -178(3) . . . . ?
O5 C32 C31 C30 -5(4) . . . . ?
O1 C18 C19 C20 -173(2) . . . . ?
O1 C18 C19 C28 5(4) . . . . ?
O1 C18 C17 C16 13(5) . . . . ?
N2 C48 C49 C50 0(6) . . . . ?
N2 C48 C47 N1 -11(4) . . . . ?
N2 C48 C47 C46 175(3) . . . . ?
N2 C52 C51 C50 3(5) . . . . ?
C32 C33 C42 C41 174.4(19) . . . . ?
C32 C33 C34 C35 -176(2) . . . . ?
C18 C19 C20 C21 176(2) . . . . ?
C18 C19 C28 C27 -175(3) . . . . ?
C18 C17 C16 O2 -6(6) . . . . ?
C18 C17 C16 C15 -175(4) . . . . ?
C40 C41 C36 C35 -177(2) . . . . ?
C40 C41 C36 C37 9(4) . . . . ?
C40 C39 C38 C37 1(7) . . . . ?
O2 C16 C15 F6 58(4) . . . . ?
O2 C16 C15 F4 164(4) . . . . ?
O2 C16 C15 F5 -59(5) . . . . ?
C27 C22 C21 C20 1(5) . . . . ?
C27 C22 C23 C24 -8(5) . . . . ?
C19 C18 C17 C16 -172(3) . . . . ?
C19 C20 C21 C22 0(4) . . . . ?
C42 C33 C32 O5 -14(3) . . . . ?
C42 C33 C32 C31 169(2) . . . . ?
C42 C33 C34 C35 5(3) . . . . ?
C42 C41 C36 C35 0(3) . . . . ?
C42 C41 C36 C37 -175(2) . . . . ?
N1 C43 C44 C45 -8(5) . . . . ?
C20 C19 C28 C27 2(4) . . . . ?
C41 C40 C39 C38 0(6) . . . . ?
C41 C36 C35 C34 -1(4) . . . . ?
C41 C36 C37 C38 -9(5) . . . . ?
C28 C27 C22 C21 0(5) . . . . ?
C28 C27 C22 C23 -178(3) . . . . ?
C28 C27 C26 C25 -175(4) . . . . ?
C28 C19 C20 C21 -2(4) . . . . ?
C43 N1 C47 C48 -175(2) . . . . ?
C43 N1 C47 C46 0(4) . . . . ?
C39 C40 C41 C42 179(3) . . . . ?
C39 C40 C41 C36 -5(5) . . . . ?
C39 C38 C37 C36 3(7) . . . . ?
C17 C18 C19 C20 11(4) . . . . ?
C17 C18 C19 C28 -171(3) . . . . ?
C17 C16 C15 F6 -132(4) . . . . ?
C17 C16 C15 F4 -26(6) . . . . ?
C17 C16 C15 F5 111(4) . . . . ?
C48 N2 C52 C51 4(4) . . . . ?
C48 C49 C50 C51 7(7) . . . . ?
C34 C33 C32 O5 167(2) . . . . ?
C34 C33 C32 C31 -10(3) . . . . ?
C34 C33 C42 C41 -6(3) . . . . ?
C31 C30 C29 F9 134(4) . . . . ?
C31 C30 C29 F8 -112(4) . . . . ?
C31 C30 C29 F7 5(6) . . . . ?
C22 C27 C28 C19 -1(4) . . . . ?
C22 C27 C26 C25 4(8) . . . . ?
C52 N2 C48 C49 -5(4) . . . . ?
C52 N2 C48 C47 178(3) . . . . ?
C52 C51 C50 C49 -7(6) . . . . ?
C49 C48 C47 N1 173(3) . . . . ?
C49 C48 C47 C46 -1(5) . . . . ?
C14 C13 C12 C11 -179(4) . . . . ?
C5 C4 C3 C2 -177(2) . . . . ?
C5 C14 C13 C8 2(4) . . . . ?
C5 C14 C13 C12 -178(3) . . . . ?
C5 C6 C7 C8 -1(4) . . . . ?
C21 C22 C23 C24 174(3) . . . . ?
C8 C13 C12 C11 1(6) . . . . ?
C24 C25 C26 C27 -6(7) . . . . ?
C13 C14 C5 C4 177(2) . . . . ?
C13 C14 C5 C6 -3(4) . . . . ?
C13 C8 C7 C6 1(5) . . . . ?
C13 C8 C9 C10 0(4) . . . . ?
C11 C10 C9 C8 0(5) . . . . ?
C7 C6 C5 C4 -178(3) . . . . ?
C7 C6 C5 C14 2(4) . . . . ?
C7 C8 C13 C14 -1(4) . . . . ?
C7 C8 C13 C12 179(3) . . . . ?
C7 C8 C9 C10 -180(3) . . . . ?
C25 C24 C23 C22 6(6) . . . . ?
C23 C22 C21 C20 178(3) . . . . ?
C23 C24 C25 C26 1(6) . . . . ?
C45 C46 C47 N1 4(5) . . . . ?
C45 C46 C47 C48 178(3) . . . . ?
C12 C11 C10 C9 0(6) . . . . ?
C35 C36 C37 C38 177(4) . . . . ?
C46 C45 C44 C43 12(5) . . . . ?
C44 C45 C46 C47 -11(5) . . . . ?
C26 C27 C28 C19 178(4) . . . . ?
C26 C27 C22 C21 -179(4) . . . . ?
C26 C27 C22 C23 3(5) . . . . ?
C47 N1 C43 C44 3(5) . . . . ?
C47 C48 C49 C50 176(4) . . . . ?
C37 C36 C35 C34 173(3) . . . . ?
C10 C11 C12 C13 0(6) . . . . ?
C9 C8 C13 C14 179(2) . . . . ?
C9 C8 C13 C12 0(5) . . . . ?
C9 C8 C7 C6 -180(3) . . . . ?
C3 C2 C1 F3 -115(3) . . . . ?
C3 C2 C1 F1 125(4) . . . . ?
C3 C2 C1 F2 -8(5) . . . . ?
C3 C4 C5 C14 179(2) . . . . ?
C3 C4 C5 C6 -1(4) . . . . ?
C1 C2 C3 C4 -176(3) . . . . ?
C29 C30 C31 C32 174(3) . . . . ?
_platon_squeeze_details          
;
;
# SQUEEZE RESULTS (APPEND TO CIF)
# 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 1.000 0.273 0.250 250 146 ' '
2 0.565 0.200 0.546 7 2 ' '
3 0.435 0.200 0.954 7 2 ' '
4 0.371 0.239 0.572 12 4 ' '
5 0.629 0.239 0.928 12 4 ' '
6 0.500 0.328 0.250 30 9 ' '
7 0.500 0.500 0.000 23 5 ' '
8 0.500 0.500 0.500 23 6 ' '
9 1.000 0.727 0.750 250 147 ' '
10 0.500 0.672 0.750 30 10 ' '
11 0.371 0.760 0.072 12 4 ' '
12 0.629 0.760 0.428 12 4 ' '
13 0.565 0.800 0.046 7 2 ' '
14 0.435 0.800 0.454 7 2 ' '
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1444533'
_audit_update_record             
;
2016-02-03 deposited with the CCDC.
2016-02-10 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H29 Dy F12 N2 O8'
_chemical_formula_weight         1008.11

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   p-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2264(15)
_cell_length_b                   13.5298(17)
_cell_length_c                   14.1233(18)
_cell_angle_alpha                94.868(2)
_cell_angle_beta                 101.031(2)
_cell_angle_gamma                102.060(2)
_cell_volume                     2041.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3524
_cell_measurement_theta_min      1.96
_cell_measurement_theta_max      25.10

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             994
_exptl_absorpt_coefficient_mu    1.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7973
_exptl_absorpt_correction_T_max  0.9019
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX SMART II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11119
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_av_unetI/netI     0.0588
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         1.55
_diffrn_reflns_theta_max         26.18
_reflns_number_total             7932
_reflns_number_gt                6454
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.1673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7932
_refine_ls_number_parameters     536
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0463
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   0.941
_refine_ls_restrained_S_all      0.941
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Dy1 Dy 0.17609(2) 0.26861(2) 0.714667(18) 0.04458(12) Uani 1 1 d . . .
C8 C 0.5643(6) 0.4560(5) 0.8886(4) 0.0528(15) Uani 1 1 d . . .
C10 C 0.3353(6) 0.3132(6) 0.5393(5) 0.0573(16) Uani 1 1 d . . .
C12 C -0.0845(9) -0.0932(7) 0.5796(7) 0.092(3) Uani 1 1 d . . .
H12A H -0.0760 -0.0338 0.5465 0.139 Uiso 1 1 calc R . .
H12B H -0.1679 -0.1122 0.5899 0.139 Uiso 1 1 calc R . .
H12C H -0.0677 -0.1483 0.5407 0.139 Uiso 1 1 calc R . .
C13 C 0.0490(6) 0.4670(5) 0.7225(4) 0.0528(15) Uani 1 1 d . . .
C15 C -0.0464(6) 0.4339(5) 0.6419(5) 0.0578(16) Uani 1 1 d . . .
H15 H -0.1054 0.4727 0.6287 0.069 Uiso 1 1 calc R . .
C16 C -0.0596(5) 0.3458(5) 0.5793(4) 0.0482(13) Uani 1 1 d . . .
C17 C 0.4124(7) 0.1909(5) 0.6362(5) 0.0586(16) Uani 1 1 d . . .
C18 C 0.6516(6) 0.4780(5) 0.9764(5) 0.0587(16) Uani 1 1 d . . .
H18 H 0.6420 0.4368 1.0252 0.070 Uiso 1 1 calc R . .
C22 C -0.0292(7) 0.2084(6) 0.8634(6) 0.0673(19) Uani 1 1 d . . .
H22 H 0.0145 0.1621 0.8890 0.081 Uiso 1 1 calc R . .
C23 C 0.5808(7) 0.5205(7) 0.8184(5) 0.074(2) Uani 1 1 d . . .
H23 H 0.5225 0.5088 0.7598 0.089 Uiso 1 1 calc R . .
C25 C 0.3492(10) 0.1251(8) 0.9767(7) 0.089(3) Uani 1 1 d . . .
C26 C 0.4523(6) 0.3685(5) 0.8678(4) 0.0508(14) Uani 1 1 d . . .
C28 C 0.7502(7) 0.5585(6) 0.9914(5) 0.0670(19) Uani 1 1 d . . .
H28 H 0.8079 0.5722 1.0504 0.080 Uiso 1 1 calc R . .
C29 C -0.1598(6) 0.3215(5) 0.4879(5) 0.0546(15) Uani 1 1 d . . .
C30 C 0.3424(7) 0.2100(5) 0.9124(5) 0.0583(16) Uani 1 1 d . . .
C31 C 0.5876(7) 0.0138(7) 0.7625(7) 0.079(2) Uani 1 1 d . . .
H31 H 0.5760 -0.0332 0.8062 0.094 Uiso 1 1 calc R . .
C32 C 0.6806(8) 0.6001(8) 0.8342(6) 0.087(3) Uani 1 1 d . . .
H32 H 0.6914 0.6417 0.7859 0.105 Uiso 1 1 calc R . .
C33 C 0.0439(8) 0.5593(5) 0.7910(6) 0.070(2) Uani 1 1 d . . .
C35 C 0.4474(7) 0.2885(6) 0.9243(5) 0.0650(18) Uani 1 1 d . . .
H35 H 0.5172 0.2879 0.9717 0.078 Uiso 1 1 calc R . .
C36 C 0.4987(7) 0.0679(5) 0.7328(5) 0.0657(18) Uani 1 1 d . . .
H36 H 0.4295 0.0611 0.7609 0.079 Uiso 1 1 calc R . .
C38 C 0.0698(8) 0.0224(6) 0.7041(6) 0.072(2) Uani 1 1 d . . .
H38 H 0.1248 0.0324 0.7641 0.086 Uiso 1 1 calc R . .
C39 C 0.4173(7) 0.2521(6) 0.5621(5) 0.0662(18) Uani 1 1 d . . .
H39 H 0.4787 0.2516 0.5264 0.079 Uiso 1 1 calc R . .
C41 C 0.7658(7) 0.6201(7) 0.9207(6) 0.074(2) Uani 1 1 d . . .
C43 C -0.2055(7) 0.3971(6) 0.4424(5) 0.0671(19) Uani 1 1 d . . .
H43 H -0.1747 0.4647 0.4702 0.081 Uiso 1 1 calc R . .
C44 C -0.3411(9) 0.2729(9) 0.3223(7) 0.095(3) Uani 1 1 d . . .
C45 C 0.3403(8) 0.3666(7) 0.4492(6) 0.072(2) Uani 1 1 d . . .
C47 C 0.5102(8) 0.1317(7) 0.6625(6) 0.075(2) Uani 1 1 d . . .
C48 C -0.2060(7) 0.2217(6) 0.4474(6) 0.075(2) Uani 1 1 d . . .
H48 H -0.1758 0.1705 0.4771 0.090 Uiso 1 1 calc R . .
C49 C 0.7164(11) 0.0995(11) 0.6633(9) 0.128(4) Uani 1 1 d . . .
H49 H 0.7918 0.1109 0.6432 0.153 Uiso 1 1 calc R . .
C50 C 0.0132(14) -0.1503(8) 0.7314(10) 0.135(5) Uani 1 1 d . . .
H50A H 0.0980 -0.1395 0.7664 0.203 Uiso 1 1 calc R . .
H50B H -0.0105 -0.2153 0.6915 0.203 Uiso 1 1 calc R . .
H50C H -0.0404 -0.1493 0.7768 0.203 Uiso 1 1 calc R . .
C51 C -0.2946(8) 0.3750(9) 0.3578(7) 0.093(3) Uani 1 1 d . . .
H51 H -0.3225 0.4259 0.3259 0.112 Uiso 1 1 calc R . .
C52 C 0.6910(10) 0.0309(9) 0.7265(8) 0.103(3) Uani 1 1 d . . .
C54 C -0.2989(10) 0.1965(8) 0.3612(8) 0.109(4) Uani 1 1 d . . .
H54 H -0.3299 0.1293 0.3322 0.131 Uiso 1 1 calc R . .
C55 C 0.6236(9) 0.1526(10) 0.6294(8) 0.116(4) Uani 1 1 d . . .
H55 H 0.6367 0.2001 0.5863 0.139 Uiso 1 1 calc R . .
C73 C -0.1869(11) 0.2999(10) 0.8702(11) 0.142(5) Uani 1 1 d . . .
H73A H -0.1334 0.3497 0.8433 0.213 Uiso 1 1 calc R . .
H73B H -0.2089 0.3323 0.9254 0.213 Uiso 1 1 calc R . .
H73C H -0.2612 0.2693 0.8219 0.213 Uiso 1 1 calc R . .
C109 C -0.1569(12) 0.1671(9) 0.9798(8) 0.129(5) Uani 1 1 d . . .
H10A H -0.1241 0.1071 0.9813 0.194 Uiso 1 1 calc R . .
H10B H -0.2462 0.1480 0.9696 0.194 Uiso 1 1 calc R . .
H10C H -0.1235 0.2106 1.0405 0.194 Uiso 1 1 calc R . .
F1 F 0.0132(7) 0.5313(4) 0.8711(4) 0.114(2) Uani 1 1 d . . .
F2 F 0.1566(6) 0.6219(5) 0.8223(5) 0.125(2) Uani 1 1 d . . .
F3 F -0.0332(7) 0.6125(4) 0.7558(4) 0.142(3) Uani 1 1 d . . .
F4 F 0.4580(7) 0.1298(6) 1.0307(6) 0.173(4) Uani 1 1 d . . .
F6 F 0.3598(7) 0.4662(5) 0.4699(5) 0.129(2) Uani 1 1 d . . .
F7 F 0.2314(5) 0.3450(6) 0.3898(4) 0.133(3) Uani 1 1 d . . .
F8 F 0.4251(6) 0.3532(6) 0.4026(4) 0.138(3) Uani 1 1 d . . .
F9 F -0.4290(7) 0.2517(6) 0.2372(5) 0.155(3) Uani 1 1 d . . .
F10 F 0.8639(4) 0.7004(4) 0.9361(3) 0.0918(15) Uani 1 1 d . . .
F11 F 0.3188(8) 0.0350(5) 0.9251(5) 0.139(3) Uani 1 1 d . . .
F18 F 0.7826(7) -0.0182(6) 0.7581(6) 0.158(3) Uani 1 1 d . . .
F20 F 0.2716(11) 0.1188(7) 1.0320(7) 0.201(5) Uani 1 1 d . . .
N1 N 0.0021(6) -0.0714(4) 0.6713(5) 0.0705(16) Uani 1 1 d . . .
N2 N -0.1219(6) 0.2213(5) 0.9007(5) 0.0775(19) Uani 1 1 d . . .
O1 O 0.3660(4) 0.3728(3) 0.7997(3) 0.0557(10) Uani 1 1 d . . .
O2 O 0.2381(4) 0.1984(3) 0.8563(3) 0.0571(11) Uani 1 1 d . . .
O3 O 0.3269(4) 0.1801(4) 0.6818(3) 0.0595(11) Uani 1 1 d . . .
O4 O 0.2506(4) 0.3292(4) 0.5814(3) 0.0560(11) Uani 1 1 d . . .
O5 O 0.1404(4) 0.4282(3) 0.7511(3) 0.0544(10) Uani 1 1 d . . .
O6 O 0.0025(4) 0.2788(3) 0.5954(3) 0.0521(10) Uani 1 1 d . . .
O7 O 0.0650(5) 0.0960(3) 0.6611(3) 0.0656(12) Uani 1 1 d . . .
O8 O 0.0069(5) 0.2509(4) 0.7979(4) 0.0740(14) 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 O5 2.311(4) . ?
Dy1 O1 2.335(4) . ?
Dy1 O2 2.335(4) . ?
Dy1 O4 2.343(4) . ?
Dy1 O6 2.356(4) . ?
Dy1 O3 2.360(4) . ?
Dy1 O7 2.388(5) . ?
Dy1 O8 2.400(5) . ?
C8 C23 1.389(10) . ?
C8 C18 1.392(9) . ?
C8 C26 1.499(9) . ?
C10 O4 1.259(8) . ?
C10 C39 1.372(10) . ?
C10 C45 1.521(9) . ?
C12 N1 1.430(11) . ?
C13 O5 1.262(7) . ?
C13 C15 1.374(9) . ?
C13 C33 1.532(9) . ?
C15 C16 1.386(9) . ?
C16 O6 1.265(7) . ?
C16 C29 1.503(8) . ?
C17 O3 1.246(8) . ?
C17 C39 1.391(9) . ?
C17 C47 1.498(9) . ?
C18 C28 1.350(10) . ?
C22 O8 1.219(9) . ?
C22 N2 1.288(10) . ?
C23 C32 1.350(11) . ?
C25 F20 1.271(12) . ?
C25 F4 1.296(11) . ?
C25 F11 1.309(11) . ?
C25 C30 1.530(10) . ?
C26 O1 1.242(7) . ?
C26 C35 1.397(9) . ?
C28 C41 1.368(11) . ?
C29 C48 1.371(10) . ?
C29 C43 1.388(9) . ?
C30 O2 1.254(8) . ?
C30 C35 1.384(10) . ?
C31 C52 1.339(12) . ?
C31 C36 1.380(10) . ?
C32 C41 1.366(11) . ?
C33 F3 1.292(9) . ?
C33 F1 1.308(9) . ?
C33 F2 1.337(10) . ?
C36 C47 1.377(10) . ?
C38 O7 1.214(9) . ?
C38 N1 1.328(9) . ?
C41 F10 1.345(9) . ?
C43 C51 1.370(10) . ?
C44 C54 1.340(14) . ?
C44 F9 1.368(10) . ?
C44 C51 1.382(14) . ?
C45 F8 1.291(9) . ?
C45 F7 1.303(9) . ?
C45 F6 1.316(10) . ?
C47 C55 1.421(12) . ?
C48 C54 1.408(11) . ?
C49 C52 1.366(14) . ?
C49 C55 1.419(13) . ?
C50 N1 1.431(11) . ?
C52 F18 1.363(10) . ?
C73 N2 1.460(13) . ?
C109 N2 1.458(11) . ?

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
O5 Dy1 O1 73.15(15) . . ?
O5 Dy1 O2 111.01(15) . . ?
O1 Dy1 O2 72.45(15) . . ?
O5 Dy1 O4 87.49(16) . . ?
O1 Dy1 O4 81.74(16) . . ?
O2 Dy1 O4 141.35(16) . . ?
O5 Dy1 O6 74.38(14) . . ?
O1 Dy1 O6 138.95(15) . . ?
O2 Dy1 O6 144.03(16) . . ?
O4 Dy1 O6 72.39(15) . . ?
O5 Dy1 O3 144.39(17) . . ?
O1 Dy1 O3 75.54(17) . . ?
O2 Dy1 O3 74.45(16) . . ?
O4 Dy1 O3 71.51(15) . . ?
O6 Dy1 O3 122.77(15) . . ?
O5 Dy1 O7 140.52(17) . . ?
O1 Dy1 O7 144.30(16) . . ?
O2 Dy1 O7 81.28(16) . . ?
O4 Dy1 O7 106.18(17) . . ?
O6 Dy1 O7 74.97(16) . . ?
O3 Dy1 O7 74.38(17) . . ?
O5 Dy1 O8 71.50(18) . . ?
O1 Dy1 O8 116.15(18) . . ?
O2 Dy1 O8 73.20(17) . . ?
O4 Dy1 O8 145.29(17) . . ?
O6 Dy1 O8 75.43(17) . . ?
O3 Dy1 O8 139.47(17) . . ?
O7 Dy1 O8 77.18(19) . . ?
C23 C8 C18 117.9(6) . . ?
C23 C8 C26 118.9(6) . . ?
C18 C8 C26 123.3(6) . . ?
O4 C10 C39 128.6(6) . . ?
O4 C10 C45 113.5(6) . . ?
C39 C10 C45 117.8(6) . . ?
O5 C13 C15 128.3(6) . . ?
O5 C13 C33 113.9(6) . . ?
C15 C13 C33 117.8(6) . . ?
C13 C15 C16 123.7(6) . . ?
O6 C16 C15 124.8(6) . . ?
O6 C16 C29 115.4(6) . . ?
C15 C16 C29 119.6(6) . . ?
O3 C17 C39 122.7(6) . . ?
O3 C17 C47 116.9(6) . . ?
C39 C17 C47 120.4(6) . . ?
C28 C18 C8 120.7(7) . . ?
O8 C22 N2 126.6(8) . . ?
C32 C23 C8 120.7(7) . . ?
F20 C25 F4 107.5(9) . . ?
F20 C25 F11 103.6(10) . . ?
F4 C25 F11 104.7(10) . . ?
F20 C25 C30 112.9(9) . . ?
F4 C25 C30 115.4(8) . . ?
F11 C25 C30 111.7(7) . . ?
O1 C26 C35 123.3(6) . . ?
O1 C26 C8 116.3(6) . . ?
C35 C26 C8 120.4(6) . . ?
C18 C28 C41 120.5(7) . . ?
C48 C29 C43 119.1(7) . . ?
C48 C29 C16 119.0(6) . . ?
C43 C29 C16 121.9(6) . . ?
O2 C30 C35 129.0(6) . . ?
O2 C30 C25 113.3(7) . . ?
C35 C30 C25 117.7(7) . . ?
C52 C31 C36 118.0(8) . . ?
C23 C32 C41 120.6(8) . . ?
F3 C33 F1 106.7(8) . . ?
F3 C33 F2 108.3(7) . . ?
F1 C33 F2 103.5(7) . . ?
F3 C33 C13 115.4(6) . . ?
F1 C33 C13 110.8(6) . . ?
F2 C33 C13 111.4(7) . . ?
C30 C35 C26 122.4(6) . . ?
C47 C36 C31 121.5(7) . . ?
O7 C38 N1 124.6(8) . . ?
C10 C39 C17 122.9(6) . . ?
F10 C41 C32 120.0(8) . . ?
F10 C41 C28 120.3(7) . . ?
C32 C41 C28 119.7(8) . . ?
C51 C43 C29 121.9(8) . . ?
C54 C44 F9 119.2(10) . . ?
C54 C44 C51 124.5(8) . . ?
F9 C44 C51 116.1(10) . . ?
F8 C45 F7 110.1(8) . . ?
F8 C45 F6 104.8(7) . . ?
F7 C45 F6 101.6(7) . . ?
F8 C45 C10 116.5(7) . . ?
F7 C45 C10 110.9(6) . . ?
F6 C45 C10 111.8(7) . . ?
C36 C47 C55 118.9(7) . . ?
C36 C47 C17 118.7(7) . . ?
C55 C47 C17 121.5(7) . . ?
C29 C48 C54 120.3(8) . . ?
C52 C49 C55 117.6(10) . . ?
C43 C51 C44 116.5(9) . . ?
C31 C52 F18 119.1(9) . . ?
C31 C52 C49 124.8(9) . . ?
F18 C52 C49 116.0(9) . . ?
C44 C54 C48 117.5(9) . . ?
C47 C55 C49 118.6(9) . . ?
C38 N1 C12 121.2(7) . . ?
C38 N1 C50 118.8(8) . . ?
C12 N1 C50 120.0(8) . . ?
C22 N2 C109 122.3(9) . . ?
C22 N2 C73 119.3(8) . . ?
C109 N2 C73 118.1(9) . . ?
C26 O1 Dy1 137.9(4) . . ?
C30 O2 Dy1 131.6(4) . . ?
C17 O3 Dy1 137.6(4) . . ?
C10 O4 Dy1 134.2(4) . . ?
C13 O5 Dy1 132.3(4) . . ?
C16 O6 Dy1 134.2(4) . . ?
C38 O7 Dy1 127.7(5) . . ?
C22 O8 Dy1 140.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        26.18
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         0.947
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.145
