# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_dy-1
_database_code_depnum_ccdc_archive 'CCDC 1039484'
_audit_update_record             
;
2014-12-16 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'EIFD Dy H2O'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H33 Dy F9 N3 O7, C H2 Cl2'
_chemical_formula_sum            'C43 H35 Cl2 Dy F9 N3 O7'
_chemical_formula_weight         1110.14

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'
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'
Dy Dy -0.1892 4.4098 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   12.8051(4)
_cell_length_b                   13.0203(4)
_cell_length_c                   15.2674(6)
_cell_angle_alpha                101.396(3)
_cell_angle_beta                 102.641(3)
_cell_angle_gamma                109.004(3)
_cell_volume                     2246.47(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.641
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1102
_exptl_absorpt_coefficient_mu    1.872
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_T_max  0.688
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15157
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0697
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.22
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7914
_reflns_number_gt                6549
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_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)+(0.0443P)²+0.0000P] 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     589
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0526
_refine_ls_R_factor_gt           0.0391
_refine_ls_wR_factor_ref         0.0874
_refine_ls_wR_factor_gt          0.0837
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_restrained_S_all      1.037
_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
C1 C 0.8521(5) 0.2918(5) 0.1758(5) 0.0367(14) Uani 1 1 d . . .
C2 C 0.8369(4) 0.3994(4) 0.1636(4) 0.0268(12) Uani 1 1 d . . .
C3 C 0.9177(4) 0.4746(4) 0.1390(4) 0.0256(12) Uani 1 1 d . . .
H3 H 0.9772 0.4551 0.1252 0.031 Uiso 1 1 calc R . .
C4 C 0.9169(4) 0.5828(4) 0.1330(4) 0.0219(11) Uani 1 1 d . . .
C5 C 1.0119(4) 0.6615(4) 0.1133(4) 0.0225(11) Uani 1 1 d . . .
C6 C 1.0285(4) 0.7749(4) 0.1080(4) 0.0212(11) Uani 1 1 d . . .
C7 C 0.9628(4) 0.8422(4) 0.1138(4) 0.0251(11) Uani 1 1 d . . .
H7 H 0.8908 0.8144 0.1234 0.030 Uiso 1 1 calc R . .
C8 C 1.0063(5) 0.9493(4) 0.1053(4) 0.0308(12) Uani 1 1 d . . .
H8 H 0.9625 0.9939 0.1083 0.037 Uiso 1 1 calc R . .
C9 C 1.1159(5) 0.9939(4) 0.0920(4) 0.0356(13) Uani 1 1 d . . .
H9 H 1.1439 1.0677 0.0879 0.043 Uiso 1 1 calc R . .
C10 C 1.1819(4) 0.9294(4) 0.0851(4) 0.0317(13) Uani 1 1 d . . .
H10 H 1.2538 0.9578 0.0754 0.038 Uiso 1 1 calc R . .
C11 C 1.1369(4) 0.8201(4) 0.0931(4) 0.0246(11) Uani 1 1 d . . .
C12 C 1.1104(4) 0.6451(4) 0.1012(4) 0.0289(12) Uani 1 1 d . . .
H12 H 1.1237 0.5791 0.1017 0.035 Uiso 1 1 calc R . .
C13 C 1.3020(4) 0.7541(5) 0.0857(4) 0.0375(14) Uani 1 1 d . . .
H13A H 1.3272 0.8106 0.0537 0.045 Uiso 1 1 calc R . .
H13B H 1.3024 0.6835 0.0508 0.045 Uiso 1 1 calc R . .
C14 C 1.3845(5) 0.7924(6) 0.1835(5) 0.0523(18) Uani 1 1 d . . .
H14A H 1.3828 0.8615 0.2184 0.078 Uiso 1 1 calc R . .
H14B H 1.4617 0.8054 0.1804 0.078 Uiso 1 1 calc R . .
H14C H 1.3616 0.7348 0.2141 0.078 Uiso 1 1 calc R . .
C15 C 0.2663(4) 0.3953(4) 0.1417(4) 0.0265(12) Uani 1 1 d . . .
C16 C 0.3936(4) 0.4242(4) 0.1886(4) 0.0209(11) Uani 1 1 d . . .
C17 C 0.4221(4) 0.4022(4) 0.2712(4) 0.0282(12) Uani 1 1 d . . .
H17 H 0.3626 0.3697 0.2951 0.034 Uiso 1 1 calc R . .
C18 C 0.5392(4) 0.4259(4) 0.3247(4) 0.0249(12) Uani 1 1 d . . .
C19 C 0.5628(4) 0.3991(4) 0.4125(4) 0.0244(11) Uani 1 1 d . . .
C20 C 0.6730(4) 0.4054(4) 0.4680(4) 0.0254(12) Uani 1 1 d . . .
C21 C 0.7822(4) 0.4251(4) 0.4544(4) 0.0345(14) Uani 1 1 d . . .
H21 H 0.7967 0.4434 0.4011 0.041 Uiso 1 1 calc R . .
C22 C 0.8673(5) 0.4166(5) 0.5226(5) 0.0423(16) Uani 1 1 d . . .
H22 H 0.9393 0.4274 0.5138 0.051 Uiso 1 1 calc R . .
C23 C 0.8486(5) 0.3922(5) 0.6041(5) 0.0422(16) Uani 1 1 d . . .
H23 H 0.9091 0.3901 0.6493 0.051 Uiso 1 1 calc R . .
C24 C 0.7414(4) 0.3710(4) 0.6189(4) 0.0326(13) Uani 1 1 d . . .
H24 H 0.7282 0.3549 0.6731 0.039 Uiso 1 1 calc R . .
C25 C 0.6547(4) 0.3751(4) 0.5482(4) 0.0253(12) Uani 1 1 d . . .
C26 C 0.4851(4) 0.3639(4) 0.4610(4) 0.0265(12) Uani 1 1 d . . .
H26 H 0.4066 0.3508 0.4406 0.032 Uiso 1 1 calc R . .
C27 C 0.4812(5) 0.2985(4) 0.6035(4) 0.0336(13) Uani 1 1 d . . .
H27A H 0.4084 0.3087 0.5972 0.040 Uiso 1 1 calc R . .
H27B H 0.5296 0.3356 0.6682 0.040 Uiso 1 1 calc R . .
C28 C 0.4577(5) 0.1728(4) 0.5796(5) 0.0390(15) Uani 1 1 d . . .
H28A H 0.4082 0.1357 0.5161 0.058 Uiso 1 1 calc R . .
H28B H 0.4204 0.1404 0.6214 0.058 Uiso 1 1 calc R . .
H28C H 0.5297 0.1626 0.5862 0.058 Uiso 1 1 calc R . .
C29 C 0.6474(5) 0.8493(4) 0.0759(4) 0.0312(13) Uani 1 1 d . . .
C30 C 0.6727(4) 0.7883(4) 0.1484(4) 0.0234(11) Uani 1 1 d . . .
C31 C 0.7384(4) 0.8509(4) 0.2375(4) 0.0234(11) Uani 1 1 d . . .
H31 H 0.7670 0.9296 0.2515 0.028 Uiso 1 1 calc R . .
C32 C 0.7662(4) 0.8020(4) 0.3113(4) 0.0226(11) Uani 1 1 d . . .
C33 C 0.8185(4) 0.8691(4) 0.4078(4) 0.0245(11) Uani 1 1 d . . .
C34 C 0.8436(4) 0.8283(4) 0.4881(4) 0.0272(12) Uani 1 1 d . . .
C35 C 0.8365(5) 0.7230(5) 0.5011(4) 0.0368(14) Uani 1 1 d . . .
H35 H 0.8119 0.6594 0.4498 0.044 Uiso 1 1 calc R . .
C36 C 0.8666(6) 0.7151(5) 0.5912(5) 0.0488(17) Uani 1 1 d . . .
H36 H 0.8617 0.6452 0.6000 0.059 Uiso 1 1 calc R . .
C37 C 0.9035(6) 0.8078(5) 0.6687(5) 0.0532(18) Uani 1 1 d . . .
H37 H 0.9230 0.7994 0.7284 0.064 Uiso 1 1 calc R . .
C38 C 0.9120(5) 0.9133(5) 0.6587(4) 0.0456(16) Uani 1 1 d . . .
H38 H 0.9378 0.9765 0.7106 0.055 Uiso 1 1 calc R . .
C39 C 0.8806(4) 0.9210(4) 0.5683(4) 0.0313(13) Uani 1 1 d . . .
C40 C 0.8429(4) 0.9841(4) 0.4443(4) 0.0276(12) Uani 1 1 d . . .
H40 H 0.8347 1.0324 0.4082 0.033 Uiso 1 1 calc R . .
C41 C 0.9024(5) 1.1266(4) 0.6023(4) 0.0387(14) Uani 1 1 d . . .
H41A H 0.9133 1.1830 0.5684 0.046 Uiso 1 1 calc R . .
H41B H 0.9729 1.1498 0.6536 0.046 Uiso 1 1 calc R . .
C42 C 0.8014(5) 1.1205(5) 0.6413(4) 0.0435(15) Uani 1 1 d . . .
H42A H 0.7329 1.1037 0.5909 0.065 Uiso 1 1 calc R . .
H42B H 0.8196 1.1920 0.6857 0.065 Uiso 1 1 calc R . .
H42C H 0.7879 1.0618 0.6719 0.065 Uiso 1 1 calc R . .
C43 C 0.5985(6) 0.1577(6) 0.2705(6) 0.069(2) Uani 1 1 d . . .
H43A H 0.6411 0.2392 0.2884 0.083 Uiso 1 1 calc R . .
H43B H 0.6258 0.1226 0.2230 0.083 Uiso 1 1 calc R . .
Cl1 Cl 0.4537(3) 0.1272(2) 0.2245(3) 0.1642(17) Uani 1 1 d U . .
Cl2 Cl 0.6254(3) 0.10941(19) 0.3673(2) 0.1143(10) Uani 1 1 d U . .
F1 F 0.8673(3) 0.2902(3) 0.2648(3) 0.0546(10) Uani 1 1 d . . .
F2 F 0.7594(3) 0.1986(3) 0.1241(3) 0.0548(10) Uani 1 1 d . . .
F3 F 0.9427(3) 0.2778(3) 0.1522(3) 0.0603(11) Uani 1 1 d . . .
F4 F 0.1950(3) 0.3166(5) 0.1598(5) 0.134(2) Uani 1 1 d U . .
F5 F 0.2399(4) 0.4808(5) 0.1626(5) 0.147(3) Uani 1 1 d U . .
F6 F 0.2379(3) 0.3709(6) 0.0526(3) 0.124(2) Uani 1 1 d . . .
F7 F 0.5369(3) 0.8075(3) 0.0273(3) 0.0653(12) Uani 1 1 d . . .
F8 F 0.6755(5) 0.9580(3) 0.1118(3) 0.114(2) Uani 1 1 d . . .
F9 F 0.7004(4) 0.8380(4) 0.0124(3) 0.0790(14) Uani 1 1 d . . .
N1 N 1.1836(3) 0.7375(4) 0.0887(3) 0.0298(11) Uani 1 1 d . . .
N2 N 0.5389(3) 0.3512(4) 0.5419(3) 0.0272(10) Uani 1 1 d . . .
N3 N 0.8802(4) 1.0159(4) 0.5391(3) 0.0323(11) Uani 1 1 d . . .
O1 O 0.7439(3) 0.4049(3) 0.1796(3) 0.0302(9) Uani 1 1 d . . .
O2 O 0.8358(3) 0.6135(3) 0.1468(2) 0.0226(8) Uani 1 1 d . . .
O3 O 0.6236(3) 0.4682(3) 0.2954(3) 0.0272(8) Uani 1 1 d . . .
O4 O 0.4607(3) 0.4697(3) 0.1432(2) 0.0254(8) Uani 1 1 d . . .
O5 O 0.7411(3) 0.6955(3) 0.2945(2) 0.0255(8) Uani 1 1 d . . .
O6 O 0.6258(3) 0.6784(3) 0.1131(2) 0.0235(8) Uani 1 1 d . . .
O7 O 0.5928(3) 0.4468(3) 0.0081(2) 0.0215(7) Uani 1 1 d . . .
Dy1 Dy 0.661365(19) 0.535214(19) 0.172928(18) 0.01816(8) 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
C1 F2 1.333(7) . ?
C1 F1 1.334(7) . ?
C1 F3 1.343(6) . ?
C1 C2 1.518(7) . ?
C2 O1 1.288(5) . ?
C2 C3 1.351(7) . ?
C3 C4 1.433(6) . ?
C3 H3 0.9300 . ?
C4 O2 1.271(5) . ?
C4 C5 1.446(7) . ?
C5 C12 1.390(6) . ?
C5 C6 1.443(6) . ?
C6 C7 1.402(6) . ?
C6 C11 1.408(6) . ?
C7 C8 1.368(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.410(7) . ?
C8 H8 0.9300 . ?
C9 C10 1.378(7) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(7) . ?
C10 H10 0.9300 . ?
C11 N1 1.389(6) . ?
C12 N1 1.340(6) . ?
C12 H12 0.9300 . ?
C13 N1 1.473(6) . ?
C13 C14 1.505(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 F4 1.254(6) . ?
C15 F5 1.268(6) . ?
C15 F6 1.274(7) . ?
C15 C16 1.515(7) . ?
C16 O4 1.289(6) . ?
C16 C17 1.348(7) . ?
C17 C18 1.439(7) . ?
C17 H17 0.9300 . ?
C18 O3 1.262(6) . ?
C18 C19 1.445(7) . ?
C19 C26 1.382(7) . ?
C19 C20 1.445(7) . ?
C20 C25 1.403(7) . ?
C20 C21 1.407(7) . ?
C21 C22 1.383(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.393(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.388(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(7) . ?
C24 H24 0.9300 . ?
C25 N2 1.389(6) . ?
C26 N2 1.345(6) . ?
C26 H26 0.9300 . ?
C27 N2 1.460(6) . ?
C27 C28 1.517(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 F8 1.307(6) . ?
C29 F9 1.310(6) . ?
C29 F7 1.315(6) . ?
C29 C30 1.523(7) . ?
C30 O6 1.300(5) . ?
C30 C31 1.356(7) . ?
C31 C32 1.434(7) . ?
C31 H31 0.9300 . ?
C32 O5 1.275(5) . ?
C32 C33 1.436(7) . ?
C33 C40 1.392(7) . ?
C33 C34 1.443(7) . ?
C34 C35 1.401(7) . ?
C34 C39 1.404(7) . ?
C35 C36 1.378(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.378(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.384(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.384(8) . ?
C38 H38 0.9300 . ?
C39 N3 1.395(7) . ?
C40 N3 1.352(7) . ?
C40 H40 0.9300 . ?
C41 N3 1.468(6) . ?
C41 C42 1.524(8) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 Cl1 1.712(8) . ?
C43 Cl2 1.728(8) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
O1 Dy1 2.279(3) . ?
O2 Dy1 2.293(3) . ?
O3 Dy1 2.293(3) . ?
O4 Dy1 2.333(3) . ?
O5 Dy1 2.257(3) . ?
O6 Dy1 2.359(3) . ?
O7 Dy1 2.378(3) . ?

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
F2 C1 F1 106.3(5) . . ?
F2 C1 F3 106.0(5) . . ?
F1 C1 F3 106.9(4) . . ?
F2 C1 C2 112.2(4) . . ?
F1 C1 C2 110.9(5) . . ?
F3 C1 C2 114.1(5) . . ?
O1 C2 C3 129.0(4) . . ?
O1 C2 C1 112.0(5) . . ?
C3 C2 C1 119.1(4) . . ?
C2 C3 C4 123.6(4) . . ?
C2 C3 H3 118.2 . . ?
C4 C3 H3 118.2 . . ?
O2 C4 C3 121.9(4) . . ?
O2 C4 C5 118.3(4) . . ?
C3 C4 C5 119.8(4) . . ?
C12 C5 C6 105.7(4) . . ?
C12 C5 C4 126.4(4) . . ?
C6 C5 C4 127.8(4) . . ?
C7 C6 C11 118.6(4) . . ?
C7 C6 C5 134.6(4) . . ?
C11 C6 C5 106.8(4) . . ?
C8 C7 C6 119.0(4) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C7 C8 C9 121.6(5) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 H8 119.2 . . ?
C10 C9 C8 120.7(5) . . ?
C10 C9 H9 119.6 . . ?
C8 C9 H9 119.6 . . ?
C9 C10 C11 117.4(5) . . ?
C9 C10 H10 121.3 . . ?
C11 C10 H10 121.3 . . ?
N1 C11 C10 129.7(4) . . ?
N1 C11 C6 107.6(4) . . ?
C10 C11 C6 122.6(4) . . ?
N1 C12 C5 110.7(4) . . ?
N1 C12 H12 124.7 . . ?
C5 C12 H12 124.7 . . ?
N1 C13 C14 110.5(5) . . ?
N1 C13 H13A 109.6 . . ?
C14 C13 H13A 109.6 . . ?
N1 C13 H13B 109.6 . . ?
C14 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F4 C15 F5 106.0(6) . . ?
F4 C15 F6 106.1(6) . . ?
F5 C15 F6 101.5(6) . . ?
F4 C15 C16 116.7(4) . . ?
F5 C15 C16 111.2(5) . . ?
F6 C15 C16 114.0(4) . . ?
O4 C16 C17 128.9(4) . . ?
O4 C16 C15 113.8(4) . . ?
C17 C16 C15 117.3(4) . . ?
C16 C17 C18 123.9(5) . . ?
C16 C17 H17 118.1 . . ?
C18 C17 H17 118.1 . . ?
O3 C18 C17 121.2(5) . . ?
O3 C18 C19 118.1(4) . . ?
C17 C18 C19 120.7(4) . . ?
C26 C19 C18 126.9(4) . . ?
C26 C19 C20 106.2(4) . . ?
C18 C19 C20 126.9(4) . . ?
C25 C20 C21 118.7(5) . . ?
C25 C20 C19 106.4(4) . . ?
C21 C20 C19 134.7(5) . . ?
C22 C21 C20 118.0(5) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C21 C22 C23 122.1(5) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 121.2(5) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C23 C24 C25 116.4(5) . . ?
C23 C24 H24 121.8 . . ?
C25 C24 H24 121.8 . . ?
N2 C25 C24 128.7(5) . . ?
N2 C25 C20 107.8(4) . . ?
C24 C25 C20 123.5(5) . . ?
N2 C26 C19 110.3(4) . . ?
N2 C26 H26 124.8 . . ?
C19 C26 H26 124.8 . . ?
N2 C27 C28 111.1(4) . . ?
N2 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
N2 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F8 C29 F9 107.3(5) . . ?
F8 C29 F7 106.1(5) . . ?
F9 C29 F7 104.3(5) . . ?
F8 C29 C30 113.9(5) . . ?
F9 C29 C30 112.4(4) . . ?
F7 C29 C30 112.2(4) . . ?
O6 C30 C31 128.7(5) . . ?
O6 C30 C29 112.4(5) . . ?
C31 C30 C29 118.9(4) . . ?
C30 C31 C32 123.4(4) . . ?
C30 C31 H31 118.3 . . ?
C32 C31 H31 118.3 . . ?
O5 C32 C31 121.2(5) . . ?
O5 C32 C33 116.7(5) . . ?
C31 C32 C33 122.0(4) . . ?
C40 C33 C32 127.1(5) . . ?
C40 C33 C34 105.7(5) . . ?
C32 C33 C34 126.8(4) . . ?
C35 C34 C39 117.9(5) . . ?
C35 C34 C33 135.2(5) . . ?
C39 C34 C33 106.9(4) . . ?
C36 C35 C34 119.0(5) . . ?
C36 C35 H35 120.5 . . ?
C34 C35 H35 120.5 . . ?
C37 C36 C35 121.9(5) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 120.8(6) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C39 C38 C37 117.3(6) . . ?
C39 C38 H38 121.4 . . ?
C37 C38 H38 121.4 . . ?
C38 C39 N3 128.7(5) . . ?
C38 C39 C34 123.1(5) . . ?
N3 C39 C34 108.1(5) . . ?
N3 C40 C33 110.8(5) . . ?
N3 C40 H40 124.6 . . ?
C33 C40 H40 124.6 . . ?
N3 C41 C42 110.6(4) . . ?
N3 C41 H41A 109.5 . . ?
C42 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
C42 C41 H41B 109.5 . . ?
H41A C41 H41B 108.1 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Cl1 C43 Cl2 111.4(5) . . ?
Cl1 C43 H43A 109.3 . . ?
Cl2 C43 H43A 109.3 . . ?
Cl1 C43 H43B 109.3 . . ?
Cl2 C43 H43B 109.3 . . ?
H43A C43 H43B 108.0 . . ?
C12 N1 C11 109.2(4) . . ?
C12 N1 C13 124.7(4) . . ?
C11 N1 C13 125.5(4) . . ?
C26 N2 C25 109.2(4) . . ?
C26 N2 C27 125.3(4) . . ?
C25 N2 C27 124.5(4) . . ?
C40 N3 C39 108.5(4) . . ?
C40 N3 C41 126.7(5) . . ?
C39 N3 C41 124.4(5) . . ?
C2 O1 Dy1 132.6(3) . . ?
C4 O2 Dy1 137.4(3) . . ?
C18 O3 Dy1 139.9(3) . . ?
C16 O4 Dy1 132.5(3) . . ?
C32 O5 Dy1 140.4(3) . . ?
C30 O6 Dy1 130.3(3) . . ?
O5 Dy1 O1 116.54(12) . . ?
O5 Dy1 O3 77.73(12) . . ?
O1 Dy1 O3 74.26(12) . . ?
O5 Dy1 O2 81.29(12) . . ?
O1 Dy1 O2 74.90(11) . . ?
O3 Dy1 O2 129.21(12) . . ?
O5 Dy1 O4 107.37(12) . . ?
O1 Dy1 O4 116.98(11) . . ?
O3 Dy1 O4 73.58(12) . . ?
O2 Dy1 O4 157.21(12) . . ?
O5 Dy1 O6 73.59(12) . . ?
O1 Dy1 O6 152.18(12) . . ?
O3 Dy1 O6 133.28(11) . . ?
O2 Dy1 O6 81.69(10) . . ?
O4 Dy1 O6 80.78(11) . . ?
O5 Dy1 O7 149.17(11) . . ?
O1 Dy1 O7 85.15(12) . . ?
O3 Dy1 O7 131.61(11) . . ?
O2 Dy1 O7 84.03(11) . . ?
O4 Dy1 O7 78.08(11) . . ?
O6 Dy1 O7 77.57(11) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.613
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.109
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
####################################################################### 
# 
# 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_dy-2
_database_code_depnum_ccdc_archive 'CCDC 1039485'
_audit_update_record             
;
2014-12-16 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'EIFD Dy DMF'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C45 H39 Dy F9 N4 O7), C Cl2'
_chemical_formula_sum            'C91 H78 Cl2 Dy2 F18 N8 O14'
_chemical_formula_weight         2245.52

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'
Cl Cl 0.1484 0.1585 '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'
H H 0.0000 0.0000 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   12.928(5)
_cell_length_b                   13.333(5)
_cell_length_c                   15.388(5)
_cell_angle_alpha                94.383(5)
_cell_angle_beta                 100.445(5)
_cell_angle_gamma                109.447(5)
_cell_volume                     2432.7(15)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       needle
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1120
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.515
_exptl_absorpt_correction_T_max  0.707
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17214
_diffrn_reflns_av_R_equivalents  0.0988
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8573
_reflns_number_gt                7175
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_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)+(0.0954P)²+3.7253P] 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         8573
_refine_ls_number_parameters     622
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0666
_refine_ls_R_factor_gt           0.0563
_refine_ls_wR_factor_ref         0.1646
_refine_ls_wR_factor_gt          0.1552
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_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
C42 C 0.2699(6) 0.4629(7) 0.3815(6) 0.060(2) Uani 1 1 d . . .
H42 H 0.2218 0.3957 0.3880 0.072 Uiso 1 1 calc R . .
C43 C 0.2340(8) 0.5443(8) 0.3702(8) 0.077(3) Uani 1 1 d . . .
H43 H 0.1594 0.5344 0.3708 0.092 Uiso 1 1 calc R . .
C44 C 0.3052(7) 0.6452(8) 0.3575(8) 0.082(3) Uani 1 1 d . . .
H44 H 0.2761 0.6993 0.3468 0.098 Uiso 1 1 calc R . .
C45 C 0.4176(7) 0.6648(7) 0.3606(6) 0.061(2) Uani 1 1 d . . .
H45 H 0.4654 0.7322 0.3543 0.073 Uiso 1 1 calc R . .
C46 C 0.4572(5) 0.5815(5) 0.3732(4) 0.0395(15) Uani 1 1 d . . .
C47 C 0.3814(5) 0.4825(6) 0.3829(5) 0.0460(16) Uani 1 1 d . . .
C48 C 0.3911(7) 0.2965(7) 0.3979(7) 0.072(3) Uani 1 1 d . . .
H48A H 0.3326 0.2842 0.4316 0.086 Uiso 1 1 calc R . .
H48B H 0.4481 0.2712 0.4284 0.086 Uiso 1 1 calc R . .
C49 C 0.3421(11) 0.2340(8) 0.3063(8) 0.100(4) Uani 1 1 d . . .
H49A H 0.3105 0.1589 0.3105 0.149 Uiso 1 1 calc R . .
H49B H 0.4001 0.2455 0.2730 0.149 Uiso 1 1 calc R . .
H49C H 0.2843 0.2576 0.2766 0.149 Uiso 1 1 calc R . .
C50 C 0.5492(6) 0.4658(6) 0.3927(5) 0.0458(17) Uani 1 1 d . . .
H50 H 0.6052 0.4359 0.3988 0.055 Uiso 1 1 calc R . .
C51 C 0.5661(5) 0.5703(5) 0.3797(4) 0.0372(14) Uani 1 1 d . . .
C52 C 0.6708(5) 0.6494(5) 0.3698(4) 0.0376(14) Uani 1 1 d . . .
C53 C 0.7730(6) 0.6285(6) 0.3942(5) 0.0458(16) Uani 1 1 d . . .
H53 H 0.7706 0.5669 0.4196 0.055 Uiso 1 1 calc R . .
C54 C 0.8738(5) 0.6945(6) 0.3822(5) 0.0432(16) Uani 1 1 d . . .
C55 C 0.9752(7) 0.6636(8) 0.4122(7) 0.066(2) Uani 1 1 d . . .
C56 C 0.7089(8) 0.5667(8) -0.1366(6) 0.069(2) Uani 1 1 d . . .
H56 H 0.7394 0.5342 -0.1757 0.083 Uiso 1 1 calc R . .
C57 C 0.7814(7) 0.6438(8) -0.0639(6) 0.064(2) Uani 1 1 d . . .
H57 H 0.8588 0.6636 -0.0577 0.077 Uiso 1 1 calc R . .
C58 C 0.7402(6) 0.6902(7) -0.0018(5) 0.0521(18) Uani 1 1 d . . .
H58 H 0.7886 0.7392 0.0470 0.062 Uiso 1 1 calc R . .
C59 C 0.6248(6) 0.6624(6) -0.0137(5) 0.0423(15) Uani 1 1 d . . .
C60 C 0.5527(6) 0.5878(6) -0.0891(5) 0.0479(17) Uani 1 1 d . . .
C61 C 0.5944(7) 0.5387(7) -0.1509(5) 0.059(2) Uani 1 1 d . . .
H61 H 0.5466 0.4891 -0.1996 0.071 Uiso 1 1 calc R . .
C62 C 0.3446(6) 0.5046(6) -0.1564(5) 0.0543(19) Uani 1 1 d . . .
H62A H 0.3404 0.4308 -0.1550 0.065 Uiso 1 1 calc R . .
H62B H 0.3571 0.5228 -0.2143 0.065 Uiso 1 1 calc R . .
C63 C 0.2350(6) 0.5122(7) -0.1463(6) 0.067(2) Uani 1 1 d . . .
H63A H 0.1760 0.4643 -0.1935 0.100 Uiso 1 1 calc R . .
H63B H 0.2375 0.5846 -0.1491 0.100 Uiso 1 1 calc R . .
H63C H 0.2209 0.4925 -0.0897 0.100 Uiso 1 1 calc R . .
C64 C 0.4415(6) 0.6379(6) -0.0141(5) 0.0469(17) Uani 1 1 d . . .
H64 H 0.3772 0.6438 0.0013 0.056 Uiso 1 1 calc R . .
C65 C 0.5496(6) 0.6925(5) 0.0350(5) 0.0417(15) Uani 1 1 d . . .
C66 C 0.5839(5) 0.7628(5) 0.1183(4) 0.0374(14) Uani 1 1 d . . .
C67 C 0.5046(5) 0.7963(6) 0.1532(5) 0.0421(15) Uani 1 1 d . . .
H67 H 0.4287 0.7642 0.1260 0.051 Uiso 1 1 calc R . .
C68 C 0.5368(5) 0.8755(6) 0.2268(4) 0.0377(14) Uani 1 1 d . . .
C69 C 0.4445(6) 0.9123(7) 0.2521(5) 0.0497(18) Uani 1 1 d . . .
C70 C 1.1258(8) 0.6555(9) 0.0490(7) 0.076(3) Uani 1 1 d . . .
H70 H 1.1422 0.5957 0.0302 0.092 Uiso 1 1 calc R . .
C71 C 1.0580(8) 0.6471(8) 0.1110(7) 0.071(2) Uani 1 1 d . . .
H71 H 1.0318 0.5832 0.1340 0.086 Uiso 1 1 calc R . .
C72 C 1.0294(6) 0.7352(7) 0.1384(6) 0.0542(19) Uani 1 1 d . . .
H72 H 0.9835 0.7298 0.1792 0.065 Uiso 1 1 calc R . .
C73 C 1.0699(5) 0.8299(6) 0.1046(5) 0.0440(16) Uani 1 1 d . . .
C74 C 1.1412(6) 0.8375(7) 0.0439(5) 0.0537(19) Uani 1 1 d . . .
C75 C 1.2490(7) 0.9842(9) -0.0368(7) 0.076(3) Uani 1 1 d . . .
H75A H 1.2338 1.0445 -0.0605 0.091 Uiso 1 1 calc R . .
H75B H 1.2356 0.9292 -0.0867 0.091 Uiso 1 1 calc R . .
C76 C 1.3721(8) 1.0213(11) 0.0126(8) 0.108(5) Uani 1 1 d . . .
H76A H 1.4197 1.0488 -0.0278 0.161 Uiso 1 1 calc R . .
H76B H 1.3880 0.9616 0.0351 0.161 Uiso 1 1 calc R . .
H76C H 1.3861 1.0768 0.0614 0.161 Uiso 1 1 calc R . .
C77 C 1.1268(6) 0.9986(7) 0.0682(6) 0.0542(19) Uani 1 1 d . . .
H77 H 1.1382 1.0710 0.0663 0.065 Uiso 1 1 calc R . .
C78 C 1.0612(5) 0.9355(6) 0.1194(5) 0.0457(17) Uani 1 1 d . . .
C79 C 0.9953(5) 0.9680(6) 0.1741(5) 0.0437(16) Uani 1 1 d . . .
C80 C 1.0105(6) 1.0793(6) 0.1926(5) 0.0505(18) Uani 1 1 d . . .
H80 H 1.0646 1.1291 0.1700 0.061 Uiso 1 1 calc R . .
C81 C 0.9497(6) 1.1151(6) 0.2414(6) 0.0516(19) Uani 1 1 d . . .
C82 C 0.8090(7) 1.0751(8) 0.6438(5) 0.062(2) Uani 1 1 d . . .
H82A H 0.7402 1.0710 0.6611 0.093 Uiso 1 1 calc R . .
H82B H 0.8527 1.1488 0.6429 0.093 Uiso 1 1 calc R . .
H82C H 0.8510 1.0455 0.6858 0.093 Uiso 1 1 calc R . .
C83 C 0.8621(6) 1.0057(6) 0.5156(5) 0.0542(19) Uani 1 1 d . . .
C84 C 0.9712(9) 1.2384(7) 0.2548(8) 0.077(3) Uani 1 1 d . . .
C85 C 0.6659(7) 0.9675(9) 0.5096(6) 0.075(3) Uani 1 1 d . . .
H85A H 0.6201 0.9809 0.5484 0.112 Uiso 1 1 calc R . .
H85B H 0.6458 0.8914 0.4936 0.112 Uiso 1 1 calc R . .
H85C H 0.6541 0.9994 0.4565 0.112 Uiso 1 1 calc R . .
C91 C 1.1690(8) 0.7479(9) 0.0150(7) 0.072(3) Uani 1 1 d . . .
H91 H 1.2150 0.7522 -0.0256 0.087 Uiso 1 1 calc R . .
C101 C 0.6956(14) 0.1973(14) 0.3321(16) 0.074(6) Uani 0.50 1 d P . .
Cl1 Cl 0.6633(5) 0.2267(5) 0.4357(4) 0.0985(19) Uani 0.50 1 d P . .
Cl2 Cl 0.6329(5) 0.2467(5) 0.2446(6) 0.118(3) Uani 0.50 1 d P . .
Dy1 Dy 0.79417(2) 0.88186(2) 0.292186(19) 0.03388(13) Uani 1 1 d . . .
F1 F 0.4532(4) 0.9231(4) 0.3406(3) 0.0705(14) Uani 1 1 d . . .
F2 F 0.4532(6) 1.0067(6) 0.2312(5) 0.109(2) Uani 1 1 d . . .
F3 F 0.3406(4) 0.8451(6) 0.2178(4) 0.096(2) Uani 1 1 d . . .
F14 F 1.0572(6) 1.2954(5) 0.2227(5) 0.110(3) Uani 1 1 d . . .
F15 F 0.8816(6) 1.2582(5) 0.2171(5) 0.105(2) Uani 1 1 d . . .
F16 F 0.9938(6) 1.2770(5) 0.3389(5) 0.109(2) Uani 1 1 d . . .
F17 F 0.9561(5) 0.5774(6) 0.4531(6) 0.121(3) Uani 1 1 d . . .
F18 F 1.0218(5) 0.6480(6) 0.3432(5) 0.112(2) Uani 1 1 d . . .
F20 F 1.0560(5) 0.7400(6) 0.4696(5) 0.111(2) Uani 1 1 d . . .
N3 N 0.4414(5) 0.4119(5) 0.3955(4) 0.0522(15) Uani 1 1 d . . .
N4 N 1.1718(5) 0.9412(6) 0.0216(4) 0.0596(18) Uani 1 1 d . . .
N5 N 0.4412(5) 0.5752(5) -0.0869(4) 0.0438(13) Uani 1 1 d . . .
N7 N 0.7836(5) 1.0142(5) 0.5553(4) 0.0460(14) Uani 1 1 d . . .
O1 O 0.8966(4) 0.7798(4) 0.3457(4) 0.0485(12) Uani 1 1 d . . .
O2 O 0.6684(3) 0.7340(4) 0.3382(3) 0.0416(11) Uani 1 1 d . . .
O3 O 0.6873(4) 0.7954(4) 0.1568(3) 0.0436(11) Uani 1 1 d . . .
O4 O 0.6335(3) 0.9258(4) 0.2753(3) 0.0421(11) Uani 1 1 d . . .
O5 O 0.8722(4) 1.0632(4) 0.2784(4) 0.0517(13) Uani 1 1 d . . .
O6 O 0.9282(4) 0.8968(4) 0.2072(3) 0.0486(12) Uani 1 1 d . . .
O7 O 0.8437(5) 0.9570(5) 0.4393(4) 0.0623(15) 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
C42 C43 1.327(13) . ?
C42 C47 1.372(10) . ?
C42 H42 0.9300 . ?
C43 C44 1.405(14) . ?
C43 H43 0.9300 . ?
C44 C45 1.380(11) . ?
C44 H44 0.9300 . ?
C45 C46 1.381(10) . ?
C45 H45 0.9300 . ?
C46 C47 1.395(10) . ?
C46 C51 1.452(9) . ?
C47 N3 1.408(10) . ?
C48 N3 1.465(10) . ?
C48 C49 1.492(15) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 N3 1.349(9) . ?
C50 C51 1.372(10) . ?
C50 H50 0.9300 . ?
C51 C52 1.454(9) . ?
C52 O2 1.270(8) . ?
C52 C53 1.431(9) . ?
C53 C54 1.361(10) . ?
C53 H53 0.9300 . ?
C54 O1 1.277(9) . ?
C54 C55 1.508(10) . ?
C55 F20 1.315(11) . ?
C55 F17 1.325(11) . ?
C55 F18 1.347(11) . ?
C56 C61 1.371(12) . ?
C56 C57 1.411(12) . ?
C56 H56 0.9300 . ?
C57 C58 1.377(11) . ?
C57 H57 0.9300 . ?
C58 C59 1.385(10) . ?
C58 H58 0.9300 . ?
C59 C60 1.420(10) . ?
C59 C65 1.465(9) . ?
C60 C61 1.397(10) . ?
C60 N5 1.402(9) . ?
C61 H61 0.9300 . ?
C62 N5 1.472(8) . ?
C62 C63 1.487(11) . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 N5 1.345(9) . ?
C64 C65 1.382(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.432(9) . ?
C66 O3 1.271(7) . ?
C66 C67 1.417(9) . ?
C67 C68 1.387(9) . ?
C67 H67 0.9300 . ?
C68 O4 1.263(7) . ?
C68 C69 1.531(9) . ?
C69 F2 1.297(10) . ?
C69 F3 1.324(9) . ?
C69 F1 1.339(9) . ?
C70 C91 1.359(14) . ?
C70 C71 1.394(13) . ?
C70 H70 0.9300 . ?
C71 C72 1.402(12) . ?
C71 H71 0.9300 . ?
C72 C73 1.377(11) . ?
C72 H72 0.9300 . ?
C73 C74 1.413(10) . ?
C73 C78 1.454(10) . ?
C74 N4 1.393(11) . ?
C74 C91 1.421(12) . ?
C75 N4 1.468(9) . ?
C75 C76 1.528(13) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 N4 1.342(10) . ?
C77 C78 1.385(10) . ?
C77 H77 0.9300 . ?
C78 C79 1.440(10) . ?
C79 O6 1.265(8) . ?
C79 C80 1.429(10) . ?
C80 C81 1.349(10) . ?
C80 H80 0.9300 . ?
C81 O5 1.269(9) . ?
C81 C84 1.563(12) . ?
C82 N7 1.454(9) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 O7 1.240(9) . ?
C83 N7 1.306(9) . ?
C84 F16 1.298(12) . ?
C84 F15 1.316(12) . ?
C84 F14 1.324(11) . ?
C85 N7 1.453(9) . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C91 H91 0.9300 . ?
C101 Cl2 1.73(2) . ?
C101 Cl1 1.77(2) . ?
Dy1 O3 2.260(4) . ?
Dy1 O7 2.289(5) . ?
Dy1 O1 2.293(5) . ?
Dy1 O4 2.317(4) . ?
Dy1 O6 2.320(5) . ?
Dy1 O5 2.333(5) . ?
Dy1 O2 2.351(4) . ?

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
C43 C42 C47 116.8(8) . . ?
C43 C42 H42 121.6 . . ?
C47 C42 H42 121.6 . . ?
C42 C43 C44 122.0(8) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 H43 119.0 . . ?
C45 C44 C43 120.8(9) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C46 118.2(8) . . ?
C44 C45 H45 120.9 . . ?
C46 C45 H45 120.9 . . ?
C45 C46 C47 118.2(6) . . ?
C45 C46 C51 134.5(6) . . ?
C47 C46 C51 107.4(6) . . ?
C42 C47 C46 124.0(7) . . ?
C42 C47 N3 128.6(7) . . ?
C46 C47 N3 107.4(6) . . ?
N3 C48 C49 111.7(8) . . ?
N3 C48 H48A 109.3 . . ?
C49 C48 H48A 109.3 . . ?
N3 C48 H48B 109.3 . . ?
C49 C48 H48B 109.3 . . ?
H48A C48 H48B 107.9 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
N3 C50 C51 111.6(6) . . ?
N3 C50 H50 124.2 . . ?
C51 C50 H50 124.2 . . ?
C50 C51 C46 105.4(6) . . ?
C50 C51 C52 126.2(6) . . ?
C46 C51 C52 128.3(6) . . ?
O2 C52 C53 122.0(6) . . ?
O2 C52 C51 119.0(6) . . ?
C53 C52 C51 119.0(6) . . ?
C54 C53 C52 123.2(7) . . ?
C54 C53 H53 118.4 . . ?
C52 C53 H53 118.4 . . ?
O1 C54 C53 129.5(6) . . ?
O1 C54 C55 112.8(6) . . ?
C53 C54 C55 117.7(7) . . ?
F20 C55 F17 104.7(8) . . ?
F20 C55 F18 104.7(7) . . ?
F17 C55 F18 108.4(8) . . ?
F20 C55 C54 112.3(8) . . ?
F17 C55 C54 114.8(7) . . ?
F18 C55 C54 111.2(7) . . ?
C61 C56 C57 121.4(7) . . ?
C61 C56 H56 119.3 . . ?
C57 C56 H56 119.3 . . ?
C58 C57 C56 121.4(8) . . ?
C58 C57 H57 119.3 . . ?
C56 C57 H57 119.3 . . ?
C57 C58 C59 118.5(7) . . ?
C57 C58 H58 120.8 . . ?
C59 C58 H58 120.8 . . ?
C58 C59 C60 119.6(6) . . ?
C58 C59 C65 135.2(7) . . ?
C60 C59 C65 105.2(6) . . ?
C61 C60 N5 129.5(7) . . ?
C61 C60 C59 122.0(7) . . ?
N5 C60 C59 108.5(6) . . ?
C56 C61 C60 117.1(7) . . ?
C56 C61 H61 121.4 . . ?
C60 C61 H61 121.4 . . ?
N5 C62 C63 113.9(6) . . ?
N5 C62 H62A 108.8 . . ?
C63 C62 H62A 108.8 . . ?
N5 C62 H62B 108.8 . . ?
C63 C62 H62B 108.8 . . ?
H62A C62 H62B 107.7 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N5 C64 C65 111.3(6) . . ?
N5 C64 H64 124.3 . . ?
C65 C64 H64 124.3 . . ?
C64 C65 C66 127.9(6) . . ?
C64 C65 C59 106.4(6) . . ?
C66 C65 C59 125.6(6) . . ?
O3 C66 C67 122.5(6) . . ?
O3 C66 C65 117.3(6) . . ?
C67 C66 C65 120.1(6) . . ?
C68 C67 C66 121.9(6) . . ?
C68 C67 H67 119.0 . . ?
C66 C67 H67 119.0 . . ?
O4 C68 C67 129.4(6) . . ?
O4 C68 C69 113.9(6) . . ?
C67 C68 C69 116.7(6) . . ?
F2 C69 F3 108.7(7) . . ?
F2 C69 F1 104.9(6) . . ?
F3 C69 F1 105.0(7) . . ?
F2 C69 C68 111.8(7) . . ?
F3 C69 C68 114.8(6) . . ?
F1 C69 C68 111.1(6) . . ?
C91 C70 C71 122.6(9) . . ?
C91 C70 H70 118.7 . . ?
C71 C70 H70 118.7 . . ?
C70 C71 C72 119.9(9) . . ?
C70 C71 H71 120.1 . . ?
C72 C71 H71 120.1 . . ?
C73 C72 C71 119.5(7) . . ?
C73 C72 H72 120.2 . . ?
C71 C72 H72 120.2 . . ?
C72 C73 C74 119.6(7) . . ?
C72 C73 C78 134.5(7) . . ?
C74 C73 C78 105.8(7) . . ?
N4 C74 C73 108.2(7) . . ?
N4 C74 C91 130.9(7) . . ?
C73 C74 C91 120.9(8) . . ?
N4 C75 C76 112.1(8) . . ?
N4 C75 H75A 109.2 . . ?
C76 C75 H75A 109.2 . . ?
N4 C75 H75B 109.2 . . ?
C76 C75 H75B 109.2 . . ?
H75A C75 H75B 107.9 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N4 C77 C78 110.8(8) . . ?
N4 C77 H77 124.6 . . ?
C78 C77 H77 124.6 . . ?
C77 C78 C79 126.5(7) . . ?
C77 C78 C73 106.2(6) . . ?
C79 C78 C73 127.3(6) . . ?
O6 C79 C80 121.9(6) . . ?
O6 C79 C78 118.4(7) . . ?
C80 C79 C78 119.6(6) . . ?
C81 C80 C79 122.7(6) . . ?
C81 C80 H80 118.6 . . ?
C79 C80 H80 118.6 . . ?
O5 C81 C80 129.9(7) . . ?
O5 C81 C84 111.8(7) . . ?
C80 C81 C84 118.2(7) . . ?
N7 C82 H82A 109.5 . . ?
N7 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N7 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O7 C83 N7 124.1(7) . . ?
F16 C84 F15 106.4(9) . . ?
F16 C84 F14 106.1(8) . . ?
F15 C84 F14 108.2(10) . . ?
F16 C84 C81 111.5(9) . . ?
F15 C84 C81 111.2(7) . . ?
F14 C84 C81 113.1(8) . . ?
N7 C85 H85A 109.5 . . ?
N7 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
N7 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C70 C91 C74 117.5(8) . . ?
C70 C91 H91 121.3 . . ?
C74 C91 H91 121.3 . . ?
Cl2 C101 Cl1 114.3(9) . . ?
O3 Dy1 O7 160.71(19) . . ?
O3 Dy1 O1 107.19(18) . . ?
O7 Dy1 O1 82.0(2) . . ?
O3 Dy1 O4 74.17(16) . . ?
O7 Dy1 O4 89.59(18) . . ?
O1 Dy1 O4 151.18(18) . . ?
O3 Dy1 O6 77.86(17) . . ?
O7 Dy1 O6 121.38(19) . . ?
O1 Dy1 O6 73.06(18) . . ?
O4 Dy1 O6 133.38(18) . . ?
O3 Dy1 O5 107.03(19) . . ?
O7 Dy1 O5 79.8(2) . . ?
O1 Dy1 O5 124.26(18) . . ?
O4 Dy1 O5 80.66(17) . . ?
O6 Dy1 O5 72.83(17) . . ?
O3 Dy1 O2 81.10(18) . . ?
O7 Dy1 O2 85.5(2) . . ?
O1 Dy1 O2 73.70(16) . . ?
O4 Dy1 O2 78.21(16) . . ?
O6 Dy1 O2 132.83(17) . . ?
O5 Dy1 O2 154.27(17) . . ?
C50 N3 C47 108.1(6) . . ?
C50 N3 C48 126.1(7) . . ?
C47 N3 C48 125.2(6) . . ?
C77 N4 C74 108.9(6) . . ?
C77 N4 C75 125.1(8) . . ?
C74 N4 C75 125.8(7) . . ?
C64 N5 C60 108.5(5) . . ?
C64 N5 C62 128.7(6) . . ?
C60 N5 C62 122.9(6) . . ?
C83 N7 C85 120.6(7) . . ?
C83 N7 C82 122.3(6) . . ?
C85 N7 C82 117.0(6) . . ?
C54 O1 Dy1 133.8(4) . . ?
C52 O2 Dy1 137.5(4) . . ?
C66 O3 Dy1 136.8(4) . . ?
C68 O4 Dy1 129.4(4) . . ?
C81 O5 Dy1 133.2(5) . . ?
C79 O6 Dy1 139.2(5) . . ?
C83 O7 Dy1 171.7(6) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.842
_refine_diff_density_min         -1.850
_refine_diff_density_rms         0.149
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1039486'
_audit_update_record             
;
2015-01-29 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H39 Dy F9 N3 O7 S'
_chemical_formula_sum            'C44 H39 Dy F9 N3 O7 S'
_chemical_formula_weight         1087.34

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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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'
H H 0.0000 0.0000 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   12.2553(6)
_cell_length_b                   13.2445(6)
_cell_length_c                   15.0997(7)
_cell_angle_alpha                94.560(4)
_cell_angle_beta                 93.878(4)
_cell_angle_gamma                109.954(4)
_cell_volume                     2284.71(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6531
_cell_measurement_theta_min      3.2706
_cell_measurement_theta_max      29.7108

_exptl_crystal_description       blcok
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1086
_exptl_absorpt_coefficient_mu    1.769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6864
_exptl_absorpt_correction_T_max  0.7186
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1954
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15607
_diffrn_reflns_av_R_equivalents  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8024
_reflns_number_gt                7152
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_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)+(0.0535P)²+1.8893P] 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         8024
_refine_ls_number_parameters     614
_refine_ls_number_restraints     179
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0352
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0907
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.021
_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
C1 C 1.2458(4) 0.4281(4) 0.2482(4) 0.0581(13) Uani 1 1 d . . .
C2 C 1.1173(3) 0.4187(3) 0.2439(3) 0.0407(9) Uani 1 1 d . . .
C3 C 1.0809(4) 0.4805(3) 0.1899(3) 0.0448(10) Uani 1 1 d . . .
H3 H 1.1343 0.5261 0.1569 0.054 Uiso 1 1 calc R . .
C4 C 0.9625(3) 0.4776(3) 0.1820(3) 0.0375(9) Uani 1 1 d . . .
C5 C 0.9286(3) 0.5480(3) 0.1260(3) 0.0388(9) Uani 1 1 d . . .
C6 C 0.8158(4) 0.5588(4) 0.1147(3) 0.0449(10) Uani 1 1 d . . .
C7 C 0.7094(4) 0.5122(4) 0.1502(4) 0.0613(13) Uani 1 1 d . . .
H7 H 0.7007 0.4609 0.1903 0.074 Uiso 1 1 calc R . .
C8 C 0.6179(5) 0.5450(6) 0.1238(5) 0.0847(19) Uani 1 1 d . . .
H8 H 0.5473 0.5164 0.1479 0.102 Uiso 1 1 calc R . .
C9 C 0.6284(5) 0.6198(6) 0.0620(5) 0.092(2) Uani 1 1 d . . .
H9 H 0.5640 0.6380 0.0442 0.111 Uiso 1 1 calc R . .
C10 C 0.7318(5) 0.6671(5) 0.0269(4) 0.0761(17) Uani 1 1 d . . .
H10 H 0.7393 0.7178 -0.0137 0.091 Uiso 1 1 calc R . .
C11 C 0.8250(4) 0.6361(4) 0.0545(3) 0.0509(11) Uani 1 1 d . . .
C12 C 0.9987(4) 0.6180(3) 0.0728(3) 0.0449(10) Uani 1 1 d . . .
H12 H 1.0767 0.6277 0.0676 0.054 Uiso 1 1 calc R . .
C13 C 0.9860(5) 0.7563(4) -0.0270(4) 0.0632(14) Uani 1 1 d . . .
H13A H 0.9294 0.7487 -0.0774 0.076 Uiso 1 1 calc R . .
H13B H 1.0555 0.7494 -0.0500 0.076 Uiso 1 1 calc R . .
C14 C 1.0166(7) 0.8665(5) 0.0239(5) 0.099(2) Uani 1 1 d . . .
H14A H 1.0476 0.9210 -0.0150 0.148 Uiso 1 1 calc R . .
H14B H 1.0739 0.8748 0.0732 0.148 Uiso 1 1 calc R . .
H14C H 0.9478 0.8740 0.0460 0.148 Uiso 1 1 calc R . .
C15 C 0.9576(6) -0.0312(5) 0.2853(4) 0.0709(14) Uani 1 1 d U . .
C16 C 0.8969(4) 0.0466(4) 0.2578(3) 0.0474(11) Uani 1 1 d . . .
C17 C 0.8226(4) 0.0177(4) 0.1806(3) 0.0517(11) Uani 1 1 d . . .
H17 H 0.8037 -0.0516 0.1516 0.062 Uiso 1 1 calc R . .
C18 C 0.7734(4) 0.0895(4) 0.1432(3) 0.0438(10) Uani 1 1 d . . .
C19 C 0.7060(4) 0.0605(4) 0.0563(3) 0.0461(10) Uani 1 1 d . . .
C20 C 0.6731(4) 0.1339(4) 0.0029(3) 0.0462(10) Uani 1 1 d . . .
C21 C 0.6902(4) 0.2435(4) 0.0137(3) 0.0534(12) Uani 1 1 d . . .
H21 H 0.7308 0.2867 0.0654 0.064 Uiso 1 1 calc R . .
C22 C 0.6456(5) 0.2869(5) -0.0538(4) 0.0678(15) Uani 1 1 d . . .
H22 H 0.6567 0.3602 -0.0477 0.081 Uiso 1 1 calc R . .
C23 C 0.5841(5) 0.2224(6) -0.1312(4) 0.0793(18) Uani 1 1 d . . .
H23 H 0.5543 0.2539 -0.1752 0.095 Uiso 1 1 calc R . .
C24 C 0.5666(5) 0.1160(6) -0.1442(3) 0.0781(18) Uani 1 1 d . . .
H24 H 0.5260 0.0742 -0.1964 0.094 Uiso 1 1 calc R . .
C25 C 0.6113(4) 0.0706(5) -0.0766(3) 0.0576(13) Uani 1 1 d . . .
C26 C 0.6631(4) -0.0399(4) 0.0064(3) 0.0585(12) Uani 1 1 d . . .
H26 H 0.6720 -0.1024 0.0246 0.070 Uiso 1 1 calc R . .
C27 C 0.5541(6) -0.1256(7) -0.1425(4) 0.105(3) Uani 1 1 d DU . .
H27A H 0.5105 -0.1897 -0.1159 0.126 Uiso 1 1 calc R . .
H27B H 0.5001 -0.1084 -0.1834 0.126 Uiso 1 1 calc R . .
C28 C 0.6427(8) -0.1471(10) -0.1912(7) 0.195(6) Uani 1 1 d DU . .
H28A H 0.6064 -0.2056 -0.2374 0.292 Uiso 1 1 calc R . .
H28B H 0.6947 -0.1664 -0.1511 0.292 Uiso 1 1 calc R . .
H28C H 0.6860 -0.0836 -0.2174 0.292 Uiso 1 1 calc R . .
C29 C 0.5805(4) 0.4107(4) 0.4025(3) 0.0513(11) Uani 1 1 d . . .
C30 C 0.6335(4) 0.3234(3) 0.3849(3) 0.0388(9) Uani 1 1 d . . .
C31 C 0.5673(4) 0.2206(3) 0.3962(3) 0.0412(9) Uani 1 1 d . . .
H31 H 0.4934 0.2079 0.4146 0.049 Uiso 1 1 calc R . .
C32 C 0.6061(3) 0.1313(3) 0.3812(3) 0.0358(8) Uani 1 1 d . . .
C33 C 0.5253(4) 0.0230(3) 0.3861(3) 0.0383(9) Uani 1 1 d . . .
C34 C 0.5479(4) -0.0769(3) 0.3773(3) 0.0414(9) Uani 1 1 d . . .
C35 C 0.6475(5) -0.1031(4) 0.3660(3) 0.0560(12) Uani 1 1 d . . .
H35 H 0.7198 -0.0497 0.3642 0.067 Uiso 1 1 calc R . .
C36 C 0.6347(6) -0.2121(5) 0.3575(4) 0.0738(16) Uani 1 1 d . . .
H36 H 0.6997 -0.2317 0.3496 0.089 Uiso 1 1 calc R . .
C37 C 0.5269(6) -0.2924(4) 0.3604(4) 0.0740(17) Uani 1 1 d . . .
H37 H 0.5217 -0.3644 0.3543 0.089 Uiso 1 1 calc R . .
C38 C 0.4288(5) -0.2690(4) 0.3721(3) 0.0618(13) Uani 1 1 d . . .
H38 H 0.3571 -0.3231 0.3745 0.074 Uiso 1 1 calc R . .
C39 C 0.4404(4) -0.1602(3) 0.3803(3) 0.0484(11) Uani 1 1 d . . .
C40 C 0.2293(5) -0.1734(4) 0.3858(4) 0.0749(17) Uani 1 1 d . . .
H40A H 0.1910 -0.1276 0.4132 0.090 Uiso 1 1 calc R . .
H40B H 0.2146 -0.2365 0.4180 0.090 Uiso 1 1 calc R . .
C41 C 0.1793(5) -0.2088(6) 0.2877(5) 0.092(2) Uani 1 1 d . . .
H41A H 0.0968 -0.2472 0.2848 0.138 Uiso 1 1 calc R . .
H41B H 0.2164 -0.2551 0.2611 0.138 Uiso 1 1 calc R . .
H41C H 0.1934 -0.1462 0.2561 0.138 Uiso 1 1 calc R . .
C42 C 0.4066(4) -0.0065(3) 0.3948(3) 0.0469(10) Uani 1 1 d . . .
H42 H 0.3674 0.0421 0.4018 0.056 Uiso 1 1 calc R . .
C43 C 1.1433(6) 0.2715(5) 0.4730(4) 0.0870(19) Uani 1 1 d . . .
H43A H 1.1483 0.2588 0.4102 0.131 Uiso 1 1 calc R . .
H43B H 1.0936 0.2065 0.4938 0.131 Uiso 1 1 calc R . .
H43C H 1.2198 0.2930 0.5045 0.131 Uiso 1 1 calc R . .
C44 C 1.0848(6) 0.3817(6) 0.6096(4) 0.104(3) Uani 1 1 d . . .
H44A H 1.0544 0.4361 0.6305 0.156 Uiso 1 1 calc R . .
H44B H 1.1632 0.3993 0.6365 0.156 Uiso 1 1 calc R . .
H44C H 1.0369 0.3128 0.6254 0.156 Uiso 1 1 calc R . .
Dy1 Dy 0.864820(15) 0.278762(14) 0.315611(12) 0.03603(8) Uani 1 1 d . . .
N1 N 0.9378(3) 0.6700(3) 0.0297(3) 0.0494(9) Uani 1 1 d . . .
N2 N 0.6069(4) -0.0346(4) -0.0717(3) 0.0651(12) Uani 1 1 d U . .
N3 N 0.3561(3) -0.1138(3) 0.3916(3) 0.0524(9) Uani 1 1 d . . .
O1 O 1.0602(3) 0.3527(3) 0.2938(2) 0.0530(8) Uani 1 1 d . . .
O2 O 0.8860(2) 0.4165(2) 0.2245(2) 0.0445(7) Uani 1 1 d . . .
O3 O 0.9266(3) 0.1320(3) 0.3110(2) 0.0515(8) Uani 1 1 d . . .
O4 O 0.7898(3) 0.1826(2) 0.18082(19) 0.0482(7) Uani 1 1 d . . .
O5 O 0.7080(2) 0.1429(2) 0.3626(2) 0.0454(7) Uani 1 1 d . . .
O6 O 0.7360(3) 0.3593(2) 0.3603(2) 0.0510(8) Uani 1 1 d . . .
O7 O 0.9551(3) 0.3234(3) 0.4596(2) 0.0615(9) Uani 1 1 d . . .
S1 S 1.08454(13) 0.37582(13) 0.49263(9) 0.0716(4) Uani 1 1 d . . .
F1 F 1.3097(3) 0.4982(4) 0.1986(3) 0.1086(15) Uani 1 1 d . . .
F2 F 1.2974(3) 0.4582(3) 0.3300(2) 0.0882(11) Uani 1 1 d . . .
F3 F 1.2545(3) 0.3342(3) 0.2232(3) 0.1095(14) Uani 1 1 d . . .
F4 F 1.0674(4) 0.0050(4) 0.2732(4) 0.1415(19) Uani 1 1 d U . .
F5A F 0.9309(13) -0.0593(15) 0.3674(11) 0.088(3) Uani 0.50 1 d PU . .
F5B F 0.9726(14) -0.0330(16) 0.3724(13) 0.097(4) Uani 0.50 1 d PU . .
F6A F 0.9309(18) -0.122(2) 0.236(2) 0.101(5) Uani 0.50 1 d PU . .
F6B F 0.8963(17) -0.1351(17) 0.2476(18) 0.093(4) Uani 0.50 1 d PU . .
F7 F 0.4742(3) 0.3768(3) 0.4265(3) 0.0826(10) Uani 1 1 d U . .
F8A F 0.5537(16) 0.4437(15) 0.3219(15) 0.087(5) Uani 0.50 1 d PU . .
F8B F 0.6020(17) 0.4794(16) 0.3454(16) 0.101(6) Uani 0.50 1 d PU . .
F9 F 0.6418(4) 0.4829(3) 0.4686(3) 0.1192(17) 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
C1 F3 1.313(6) . ?
C1 F2 1.315(6) . ?
C1 F1 1.315(6) . ?
C1 C2 1.533(6) . ?
C2 O1 1.257(5) . ?
C2 C3 1.356(6) . ?
C3 C4 1.435(5) . ?
C3 H3 0.9300 . ?
C4 O2 1.261(5) . ?
C4 C5 1.449(5) . ?
C5 C12 1.382(6) . ?
C5 C6 1.438(6) . ?
C6 C7 1.402(6) . ?
C6 C11 1.404(6) . ?
C7 C8 1.380(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.394(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.372(8) . ?
C9 H9 0.9300 . ?
C10 C11 1.389(7) . ?
C10 H10 0.9300 . ?
C11 N1 1.388(6) . ?
C12 N1 1.347(5) . ?
C12 H12 0.9300 . ?
C13 N1 1.467(6) . ?
C13 C14 1.507(8) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 F6A 1.29(3) . ?
C15 F4 1.297(7) . ?
C15 F5B 1.32(2) . ?
C15 F5A 1.352(17) . ?
C15 F6B 1.38(2) . ?
C15 C16 1.529(6) . ?
C16 O3 1.261(5) . ?
C16 C17 1.372(6) . ?
C17 C18 1.420(6) . ?
C17 H17 0.9300 . ?
C18 O4 1.261(5) . ?
C18 C19 1.452(6) . ?
C19 C26 1.385(7) . ?
C19 C20 1.452(6) . ?
C20 C21 1.388(7) . ?
C20 C25 1.414(6) . ?
C21 C22 1.379(7) . ?
C21 H21 0.9300 . ?
C22 C23 1.395(9) . ?
C22 H22 0.9300 . ?
C23 C24 1.347(9) . ?
C23 H23 0.9300 . ?
C24 C25 1.397(8) . ?
C24 H24 0.9300 . ?
C25 N2 1.383(7) . ?
C26 N2 1.345(7) . ?
C26 H26 0.9300 . ?
C27 C28 1.446(8) . ?
C27 N2 1.478(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 F8B 1.28(2) . ?
C29 F7 1.312(5) . ?
C29 F9 1.315(6) . ?
C29 F8A 1.38(2) . ?
C29 C30 1.522(6) . ?
C30 O6 1.275(5) . ?
C30 C31 1.357(6) . ?
C31 C32 1.425(6) . ?
C31 H31 0.9300 . ?
C32 O5 1.259(5) . ?
C32 C33 1.449(5) . ?
C33 C42 1.389(6) . ?
C33 C34 1.441(6) . ?
C34 C35 1.395(6) . ?
C34 C39 1.407(6) . ?
C35 C36 1.393(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.391(9) . ?
C36 H36 0.9300 . ?
C37 C38 1.359(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.393(6) . ?
C38 H38 0.9300 . ?
C39 N3 1.384(6) . ?
C40 N3 1.476(6) . ?
C40 C41 1.536(9) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 N3 1.338(6) . ?
C42 H42 0.9300 . ?
C43 S1 1.777(7) . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 S1 1.761(6) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
Dy1 O4 2.268(3) . ?
Dy1 O6 2.295(3) . ?
Dy1 O7 2.308(3) . ?
Dy1 O3 2.312(3) . ?
Dy1 O1 2.315(3) . ?
Dy1 O2 2.326(3) . ?
Dy1 O5 2.337(3) . ?
O7 S1 1.527(3) . ?
F5A F5B 0.51(3) . ?
F8A F8B 0.67(3) . ?

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
F3 C1 F2 106.8(4) . . ?
F3 C1 F1 107.2(5) . . ?
F2 C1 F1 105.7(5) . . ?
F3 C1 C2 110.4(4) . . ?
F2 C1 C2 111.5(4) . . ?
F1 C1 C2 114.8(4) . . ?
O1 C2 C3 129.2(4) . . ?
O1 C2 C1 112.6(4) . . ?
C3 C2 C1 118.2(4) . . ?
C2 C3 C4 122.1(4) . . ?
C2 C3 H3 118.9 . . ?
C4 C3 H3 118.9 . . ?
O2 C4 C3 121.7(4) . . ?
O2 C4 C5 118.2(3) . . ?
C3 C4 C5 120.1(4) . . ?
C12 C5 C6 106.6(4) . . ?
C12 C5 C4 126.6(4) . . ?
C6 C5 C4 126.9(4) . . ?
C7 C6 C11 119.1(4) . . ?
C7 C6 C5 134.6(4) . . ?
C11 C6 C5 106.2(4) . . ?
C8 C7 C6 117.9(5) . . ?
C8 C7 H7 121.0 . . ?
C6 C7 H7 121.0 . . ?
C7 C8 C9 121.8(5) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 121.4(5) . . ?
C10 C9 H9 119.3 . . ?
C8 C9 H9 119.3 . . ?
C9 C10 C11 117.1(5) . . ?
C9 C10 H10 121.4 . . ?
C11 C10 H10 121.4 . . ?
N1 C11 C10 129.2(4) . . ?
N1 C11 C6 108.2(4) . . ?
C10 C11 C6 122.6(5) . . ?
N1 C12 C5 110.2(4) . . ?
N1 C12 H12 124.9 . . ?
C5 C12 H12 124.9 . . ?
N1 C13 C14 111.6(4) . . ?
N1 C13 H13A 109.3 . . ?
C14 C13 H13A 109.3 . . ?
N1 C13 H13B 109.3 . . ?
C14 C13 H13B 109.3 . . ?
H13A C13 H13B 108.0 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
F6A C15 F4 97.0(10) . . ?
F6A C15 F5B 117.0(18) . . ?
F4 C15 F5B 96.4(9) . . ?
F6A C15 F5A 104.4(15) . . ?
F4 C15 F5A 116.8(8) . . ?
F5B C15 F5A 21.9(11) . . ?
F6A C15 F6B 19.2(18) . . ?
F4 C15 F6B 115.5(11) . . ?
F5B C15 F6B 107.9(14) . . ?
F5A C15 F6B 90.9(14) . . ?
F6A C15 C16 117.3(14) . . ?
F4 C15 C16 111.3(5) . . ?
F5B C15 C16 113.8(10) . . ?
F5A C15 C16 109.6(9) . . ?
F6B C15 C16 111.1(11) . . ?
O3 C16 C17 129.3(4) . . ?
O3 C16 C15 112.7(4) . . ?
C17 C16 C15 118.0(4) . . ?
C16 C17 C18 122.5(4) . . ?
C16 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
O4 C18 C17 122.5(4) . . ?
O4 C18 C19 116.5(4) . . ?
C17 C18 C19 120.9(4) . . ?
C26 C19 C20 106.1(4) . . ?
C26 C19 C18 128.0(4) . . ?
C20 C19 C18 125.8(4) . . ?
C21 C20 C25 119.4(4) . . ?
C21 C20 C19 134.9(4) . . ?
C25 C20 C19 105.8(4) . . ?
C22 C21 C20 118.5(5) . . ?
C22 C21 H21 120.8 . . ?
C20 C21 H21 120.8 . . ?
C21 C22 C23 121.0(6) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 122.0(5) . . ?
C24 C23 H23 119.0 . . ?
C22 C23 H23 119.0 . . ?
C23 C24 C25 117.8(5) . . ?
C23 C24 H24 121.1 . . ?
C25 C24 H24 121.1 . . ?
N2 C25 C24 130.3(5) . . ?
N2 C25 C20 108.4(4) . . ?
C24 C25 C20 121.3(6) . . ?
N2 C26 C19 110.7(5) . . ?
N2 C26 H26 124.6 . . ?
C19 C26 H26 124.6 . . ?
C28 C27 N2 110.9(6) . . ?
C28 C27 H27A 109.5 . . ?
N2 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
N2 C27 H27B 109.5 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F8B C29 F7 116.9(11) . . ?
F8B C29 F9 93.1(10) . . ?
F7 C29 F9 104.4(4) . . ?
F8B C29 F8A 29.0(11) . . ?
F7 C29 F8A 96.9(9) . . ?
F9 C29 F8A 119.9(9) . . ?
F8B C29 C30 113.2(12) . . ?
F7 C29 C30 115.3(4) . . ?
F9 C29 C30 111.0(4) . . ?
F8A C29 C30 108.8(10) . . ?
O6 C30 C31 129.3(4) . . ?
O6 C30 C29 113.3(4) . . ?
C31 C30 C29 117.4(4) . . ?
C30 C31 C32 123.0(4) . . ?
C30 C31 H31 118.5 . . ?
C32 C31 H31 118.5 . . ?
O5 C32 C31 122.3(4) . . ?
O5 C32 C33 118.6(4) . . ?
C31 C32 C33 119.1(4) . . ?
C42 C33 C34 105.3(4) . . ?
C42 C33 C32 126.6(4) . . ?
C34 C33 C32 128.0(4) . . ?
C35 C34 C39 119.4(4) . . ?
C35 C34 C33 134.0(4) . . ?
C39 C34 C33 106.6(4) . . ?
C36 C35 C34 117.6(5) . . ?
C36 C35 H35 121.2 . . ?
C34 C35 H35 121.2 . . ?
C37 C36 C35 121.5(5) . . ?
C37 C36 H36 119.2 . . ?
C35 C36 H36 119.2 . . ?
C38 C37 C36 122.0(5) . . ?
C38 C37 H37 119.0 . . ?
C36 C37 H37 119.0 . . ?
C37 C38 C39 117.0(5) . . ?
C37 C38 H38 121.5 . . ?
C39 C38 H38 121.5 . . ?
N3 C39 C38 129.3(5) . . ?
N3 C39 C34 108.3(4) . . ?
C38 C39 C34 122.5(5) . . ?
N3 C40 C41 110.2(5) . . ?
N3 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
N3 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N3 C42 C33 111.3(4) . . ?
N3 C42 H42 124.3 . . ?
C33 C42 H42 124.3 . . ?
S1 C43 H43A 109.5 . . ?
S1 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
S1 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
S1 C44 H44A 109.5 . . ?
S1 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
S1 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O4 Dy1 O6 107.53(11) . . ?
O4 Dy1 O7 160.24(12) . . ?
O6 Dy1 O7 87.47(12) . . ?
O4 Dy1 O3 74.30(10) . . ?
O6 Dy1 O3 149.47(11) . . ?
O7 Dy1 O3 86.24(12) . . ?
O4 Dy1 O1 100.93(12) . . ?
O6 Dy1 O1 130.78(11) . . ?
O7 Dy1 O1 77.26(12) . . ?
O3 Dy1 O1 76.52(11) . . ?
O4 Dy1 O2 78.76(11) . . ?
O6 Dy1 O2 75.28(10) . . ?
O7 Dy1 O2 118.37(12) . . ?
O3 Dy1 O2 133.23(11) . . ?
O1 Dy1 O2 71.94(10) . . ?
O4 Dy1 O5 81.60(11) . . ?
O6 Dy1 O5 73.51(10) . . ?
O7 Dy1 O5 90.78(12) . . ?
O3 Dy1 O5 76.74(11) . . ?
O1 Dy1 O5 151.30(10) . . ?
O2 Dy1 O5 135.74(10) . . ?
C12 N1 C11 108.8(4) . . ?
C12 N1 C13 125.4(4) . . ?
C11 N1 C13 125.5(4) . . ?
C26 N2 C25 109.0(4) . . ?
C26 N2 C27 125.2(6) . . ?
C25 N2 C27 125.7(5) . . ?
C42 N3 C39 108.5(4) . . ?
C42 N3 C40 125.5(4) . . ?
C39 N3 C40 125.2(4) . . ?
C2 O1 Dy1 134.8(3) . . ?
C4 O2 Dy1 139.4(3) . . ?
C16 O3 Dy1 131.6(3) . . ?
C18 O4 Dy1 137.8(3) . . ?
C32 O5 Dy1 137.0(3) . . ?
C30 O6 Dy1 133.6(3) . . ?
S1 O7 Dy1 129.7(2) . . ?
O7 S1 C44 103.0(3) . . ?
O7 S1 C43 104.8(3) . . ?
C44 S1 C43 99.9(4) . . ?
F5B F5A C15 76(4) . . ?
F5A F5B C15 83(4) . . ?
F8B F8A C29 67(4) . . ?
F8A F8B C29 84(4) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         2.234
_refine_diff_density_min         -0.800
_refine_diff_density_rms         0.089
####################################################################### 
# 
# 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_dy-4
_database_code_depnum_ccdc_archive 'CCDC 1039487'
_audit_update_record             
;
2014-12-16 deposited with the CCDC.
2015-03-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        'EIFD dy TPPO'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H48 Dy F9 N3 O7 P'
_chemical_formula_sum            'C60 H48 Dy F9 N3 O7 P'
_chemical_formula_weight         1287.49

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'
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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   12.960(5)
_cell_length_b                   13.524(5)
_cell_length_c                   18.921(5)
_cell_angle_alpha                70.340(5)
_cell_angle_beta                 81.202(5)
_cell_angle_gamma                62.275(5)
_cell_volume                     2764.4(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1294
_exptl_absorpt_coefficient_mu    1.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_T_max  0.803
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19285
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9745
_reflns_number_gt                8734
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_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)+(0.0489P)²+4.9836P] 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         9745
_refine_ls_number_parameters     730
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0987
_refine_ls_wR_factor_gt          0.0932
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.085
_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
Dy2 Dy 0.297294(16) 0.886302(16) 0.245583(10) 0.02952(8) Uani 1 1 d . . .
P2 P 0.44946(9) 0.77024(9) 0.09252(6) 0.0284(2) Uani 1 1 d . . .
F5 F 0.3446(4) 1.2548(4) 0.2946(2) 0.0895(11) Uani 1 1 d U . .
F6 F 0.4990(4) 1.1191(4) 0.2716(3) 0.1241(19) Uani 1 1 d . . .
F7 F 0.3680(3) 1.2298(3) 0.1883(2) 0.0828(10) Uani 1 1 d U . .
F8 F 0.7418(3) 0.5947(4) 0.3821(2) 0.1005(15) Uani 1 1 d . . .
F9 F 0.6836(4) 0.7706(4) 0.3249(4) 0.129(2) Uani 1 1 d . . .
F10 F 0.7426(3) 0.6525(6) 0.2647(3) 0.141(2) Uani 1 1 d . . .
F11 F 0.1334(4) 0.7557(4) 0.1183(4) 0.149(3) Uani 1 1 d . . .
F12 F -0.0163(4) 0.7980(4) 0.1835(3) 0.1106(14) Uani 1 1 d U . .
F13 F -0.0218(4) 0.8981(4) 0.0731(2) 0.0895(11) Uani 1 1 d U . .
O8 O 0.2377(3) 0.9245(3) 0.35660(15) 0.0382(7) Uani 1 1 d . . .
O9 O 0.3529(3) 1.0270(3) 0.24301(17) 0.0392(7) Uani 1 1 d . . .
O10 O 0.4953(3) 0.7865(3) 0.27003(17) 0.0435(7) Uani 1 1 d . . .
O11 O 0.3326(3) 0.7033(3) 0.32501(17) 0.0403(7) Uani 1 1 d . . .
O12 O 0.1379(3) 1.0709(2) 0.19626(17) 0.0398(7) Uani 1 1 d . . .
O13 O 0.1492(3) 0.8547(2) 0.21760(17) 0.0385(7) Uani 1 1 d . . .
O14 O 0.3569(2) 0.8551(2) 0.13006(15) 0.0342(6) Uani 1 1 d . . .
N1 N 0.4297(4) 0.3277(3) 0.4714(2) 0.0493(10) Uani 1 1 d . . .
N2 N 0.1049(4) 1.0161(4) 0.5721(2) 0.0555(11) Uani 1 1 d . . .
N7 N -0.1197(3) 1.4146(3) 0.0402(2) 0.0382(8) Uani 1 1 d . . .
C54 C 0.6826(5) 0.6754(5) 0.3226(3) 0.0554(13) Uani 1 1 d . . .
C55 C 0.5583(4) 0.6921(4) 0.3191(2) 0.0390(10) Uani 1 1 d . . .
C56 C 0.5285(4) 0.6077(4) 0.3652(3) 0.0450(11) Uani 1 1 d . . .
H56 H 0.5835 0.5438 0.3994 0.054 Uiso 1 1 calc R . .
C57 C 0.4166(4) 0.6133(4) 0.3634(2) 0.0369(10) Uani 1 1 d . . .
C58 C 0.3958(4) 0.5119(4) 0.4046(2) 0.0393(10) Uani 1 1 d . . .
C59 C 0.4756(5) 0.4040(4) 0.4457(3) 0.0458(11) Uani 1 1 d . . .
H59 H 0.5520 0.3859 0.4545 0.055 Uiso 1 1 calc R . .
C60 C 0.4941(6) 0.2027(5) 0.5113(3) 0.0664(16) Uani 1 1 d . . .
H60A H 0.4430 0.1771 0.5474 0.080 Uiso 1 1 calc R . .
H60B H 0.5585 0.1908 0.5387 0.080 Uiso 1 1 calc R . .
C61 C 0.5407(7) 0.1299(5) 0.4586(4) 0.086(2) Uani 1 1 d . . .
H61A H 0.5819 0.0487 0.4867 0.129 Uiso 1 1 calc R . .
H61B H 0.5928 0.1537 0.4236 0.129 Uiso 1 1 calc R . .
H61C H 0.4771 0.1406 0.4319 0.129 Uiso 1 1 calc R . .
C62 C 0.3140(5) 0.3849(5) 0.4471(3) 0.0510(12) Uani 1 1 d . . .
C63 C 0.2901(4) 0.5009(4) 0.4043(3) 0.0439(11) Uani 1 1 d . . .
C64 C 0.1796(5) 0.5754(5) 0.3721(3) 0.0605(14) Uani 1 1 d . . .
H64 H 0.1613 0.6522 0.3429 0.073 Uiso 1 1 calc R . .
C65 C 0.0988(6) 0.5330(6) 0.3843(5) 0.089(2) Uani 1 1 d . . .
H65 H 0.0250 0.5819 0.3629 0.107 Uiso 1 1 calc R . .
C66 C 0.1247(6) 0.4171(7) 0.4285(5) 0.088(2) Uani 1 1 d . . .
H66 H 0.0674 0.3914 0.4363 0.105 Uiso 1 1 calc R . .
C67 C 0.1060(6) 0.7263(6) 0.6251(4) 0.076(2) Uani 1 1 d . . .
H67 H 0.0876 0.6722 0.6630 0.092 Uiso 1 1 calc R . .
C68 C 0.1525(5) 0.7016(5) 0.5584(3) 0.0675(16) Uani 1 1 d . . .
H68 H 0.1644 0.6314 0.5527 0.081 Uiso 1 1 calc R . .
C69 C 0.1813(4) 0.7786(4) 0.5006(3) 0.0497(12) Uani 1 1 d . . .
H69 H 0.2131 0.7604 0.4565 0.060 Uiso 1 1 calc R . .
C70 C 0.1623(4) 0.8849(4) 0.5091(2) 0.0406(10) Uani 1 1 d . . .
C71 C 0.1154(4) 0.9079(5) 0.5776(3) 0.0493(12) Uani 1 1 d . . .
C72 C 0.0866(5) 0.8284(7) 0.6363(3) 0.0689(18) Uani 1 1 d . . .
H72 H 0.0556 0.8445 0.6810 0.083 Uiso 1 1 calc R . .
C73 C 0.0602(6) 1.0746(8) 0.6311(4) 0.088(2) Uani 1 1 d U . .
H73A H 0.0194 1.1586 0.6078 0.106 Uiso 1 1 calc R . .
H73B H 0.0047 1.0491 0.6617 0.106 Uiso 1 1 calc R . .
C74 C 0.1442(4) 1.0611(5) 0.5041(3) 0.0462(11) Uani 1 1 d . . .
H74 H 0.1457 1.1334 0.4877 0.055 Uiso 1 1 calc R . .
C75 C 0.1814(4) 0.9836(4) 0.4629(2) 0.0368(10) Uani 1 1 d . . .
C76 C 0.2310(4) 0.9962(4) 0.3879(2) 0.0339(9) Uani 1 1 d . . .
C77 C 0.3334(4) 1.0862(4) 0.2870(2) 0.0366(10) Uani 1 1 d . . .
C78 C 0.3877(6) 1.1705(5) 0.2606(3) 0.0564(14) Uani 1 1 d . . .
C79 C 0.0462(4) 0.8413(4) 0.1337(3) 0.0456(11) Uani 1 1 d . . .
C80 C 0.0803(4) 0.9152(4) 0.1614(2) 0.0339(9) Uani 1 1 d . . .
C81 C 0.0367(4) 1.0328(4) 0.1241(3) 0.0375(10) Uani 1 1 d . . .
H81 H -0.0100 1.0634 0.0820 0.045 Uiso 1 1 calc R . .
C82 C 0.7018(4) 0.8424(4) -0.0397(3) 0.0458(12) Uani 1 1 d . . .
H82 H 0.7291 0.8474 -0.0886 0.055 Uiso 1 1 calc R . .
C83 C 0.7537(5) 0.8614(4) 0.0091(3) 0.0500(12) Uani 1 1 d . . .
H83 H 0.8175 0.8774 -0.0064 0.060 Uiso 1 1 calc R . .
C84 C 0.7122(5) 0.8572(5) 0.0808(3) 0.0522(13) Uani 1 1 d . . .
H84 H 0.7475 0.8708 0.1133 0.063 Uiso 1 1 calc R . .
C85 C 0.6175(4) 0.8326(4) 0.1048(3) 0.0442(11) Uani 1 1 d . . .
H85 H 0.5883 0.8318 0.1529 0.053 Uiso 1 1 calc R . .
C86 C 0.5667(4) 0.8093(3) 0.0568(2) 0.0319(9) Uani 1 1 d . . .
C87 C 0.3013(4) 0.8627(4) -0.0276(3) 0.0480(12) Uani 1 1 d . . .
H87 H 0.2601 0.9267 -0.0095 0.058 Uiso 1 1 calc R . .
C88 C 0.3938(3) 0.7650(4) 0.0131(2) 0.0307(9) Uani 1 1 d . . .
C89 C 0.4512(4) 0.6687(4) -0.0135(3) 0.0414(11) Uani 1 1 d . . .
H89 H 0.5125 0.6015 0.0141 0.050 Uiso 1 1 calc R . .
C90 C 0.4182(4) 0.6718(4) -0.0803(3) 0.0487(12) Uani 1 1 d . . .
H90 H 0.4572 0.6068 -0.0976 0.058 Uiso 1 1 calc R . .
C91 C 0.3282(5) 0.7702(5) -0.1213(3) 0.0526(13) Uani 1 1 d . . .
H91 H 0.3068 0.7725 -0.1668 0.063 Uiso 1 1 calc R . .
C92 C 0.6285(4) 0.5539(4) 0.1690(3) 0.0449(11) Uani 1 1 d . . .
H92 H 0.6805 0.5843 0.1455 0.054 Uiso 1 1 calc R . .
C93 C 0.5096(4) 0.6223(4) 0.1554(2) 0.0330(9) Uani 1 1 d . . .
C94 C 0.4330(5) 0.5753(4) 0.1900(3) 0.0442(11) Uani 1 1 d . . .
H94 H 0.3535 0.6201 0.1802 0.053 Uiso 1 1 calc R . .
C95 C 0.4740(6) 0.4627(5) 0.2388(3) 0.0608(16) Uani 1 1 d . . .
H95 H 0.4224 0.4317 0.2624 0.073 Uiso 1 1 calc R . .
C96 C 0.5931(7) 0.3961(5) 0.2522(3) 0.0677(18) Uani 1 1 d . . .
H96 H 0.6211 0.3203 0.2852 0.081 Uiso 1 1 calc R . .
C99 C 0.6084(4) 0.8156(4) -0.0160(2) 0.0387(10) Uani 1 1 d . . .
H99 H 0.5737 0.8018 -0.0489 0.046 Uiso 1 1 calc R . .
C100 C 0.2751(4) 1.0795(4) 0.3546(2) 0.0401(10) Uani 1 1 d . . .
H100 H 0.2643 1.1323 0.3795 0.048 Uiso 1 1 calc R . .
C101 C 0.0606(4) 1.1096(4) 0.1479(2) 0.0327(9) Uani 1 1 d . . .
C102 C -0.0041(4) 1.2365(4) 0.1161(2) 0.0339(9) Uani 1 1 d . . .
C103 C 0.0026(4) 1.3244(4) 0.1403(2) 0.0340(9) Uani 1 1 d . . .
C104 C 0.0600(4) 1.3214(4) 0.1981(3) 0.0434(11) Uani 1 1 d . . .
H104 H 0.1097 1.2502 0.2306 0.052 Uiso 1 1 calc R . .
C108 C 0.2694(5) 0.8659(5) -0.0954(3) 0.0586(14) Uani 1 1 d . . .
H108 H 0.2082 0.9328 -0.1232 0.070 Uiso 1 1 calc R . .
C109 C -0.0708(4) 1.4331(4) 0.0917(3) 0.0360(10) Uani 1 1 d . . .
C110 C -0.0882(4) 1.5390(4) 0.0993(3) 0.0472(12) Uani 1 1 d . . .
H110 H -0.1360 1.6105 0.0662 0.057 Uiso 1 1 calc R . .
C112 C -0.0807(4) 1.2973(4) 0.0556(3) 0.0381(10) Uani 1 1 d . . .
H112 H -0.1022 1.2627 0.0294 0.046 Uiso 1 1 calc R . .
C113 C -0.2422(5) 1.4721(5) -0.0690(3) 0.0596(14) Uani 1 1 d . . .
H11A H -0.2949 1.5394 -0.1059 0.089 Uiso 1 1 calc R . .
H11B H -0.2817 1.4267 -0.0398 0.089 Uiso 1 1 calc R . .
H11C H -0.1767 1.4250 -0.0938 0.089 Uiso 1 1 calc R . .
C114 C -0.2010(4) 1.5110(4) -0.0190(3) 0.0476(12) Uani 1 1 d . . .
H11D H -0.1628 1.5582 -0.0494 0.057 Uiso 1 1 calc R . .
H11E H -0.2681 1.5606 0.0043 0.057 Uiso 1 1 calc R . .
C115 C -0.0319(5) 1.5335(4) 0.1573(3) 0.0536(13) Uani 1 1 d . . .
H115 H -0.0431 1.6027 0.1642 0.064 Uiso 1 1 calc R . .
C116 C 0.0414(5) 1.4268(5) 0.2061(3) 0.0525(13) Uani 1 1 d . . .
H116 H 0.0787 1.4260 0.2447 0.063 Uiso 1 1 calc R . .
C117 C 0.6698(5) 0.4408(5) 0.2174(3) 0.0618(15) Uani 1 1 d . . .
H117 H 0.7494 0.3952 0.2264 0.074 Uiso 1 1 calc R . .
C118 C 0.2316(6) 0.3424(6) 0.4598(4) 0.0739(18) Uani 1 1 d . . .
H118 H 0.2490 0.2656 0.4887 0.089 Uiso 1 1 calc R . .
C120 C 0.1538(10) 1.0490(14) 0.6799(6) 0.191(7) Uani 1 1 d U . .
H12A H 0.1207 1.0894 0.7170 0.287 Uiso 1 1 calc R . .
H12B H 0.2085 1.0750 0.6500 0.287 Uiso 1 1 calc R . .
H12C H 0.1930 0.9662 0.7043 0.287 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Dy2 O8 2.267(3) . ?
Dy2 O11 2.291(3) . ?
Dy2 O10 2.312(3) . ?
Dy2 O9 2.313(3) . ?
Dy2 O14 2.314(3) . ?
Dy2 O13 2.318(3) . ?
Dy2 O12 2.365(3) . ?
P2 O14 1.506(3) . ?
P2 C88 1.798(4) . ?
P2 C86 1.799(4) . ?
P2 C93 1.805(4) . ?
F5 C78 1.348(6) . ?
F6 C78 1.292(7) . ?
F7 C78 1.325(6) . ?
F8 C54 1.306(6) . ?
F9 C54 1.309(7) . ?
F10 C54 1.282(7) . ?
F11 C79 1.269(6) . ?
F12 C79 1.313(7) . ?
F13 C79 1.329(6) . ?
O8 C76 1.261(5) . ?
O9 C77 1.262(5) . ?
O10 C55 1.273(5) . ?
O11 C57 1.267(5) . ?
O12 C101 1.259(5) . ?
O13 C80 1.274(5) . ?
N1 C59 1.342(6) . ?
N1 C62 1.396(7) . ?
N1 C60 1.465(6) . ?
N2 C74 1.358(6) . ?
N2 C71 1.375(7) . ?
N2 C73 1.476(7) . ?
N7 C112 1.358(5) . ?
N7 C109 1.384(6) . ?
N7 C114 1.471(6) . ?
C54 C55 1.528(7) . ?
C55 C56 1.360(7) . ?
C56 C57 1.422(7) . ?
C56 H56 0.9300 . ?
C57 C58 1.457(6) . ?
C58 C59 1.372(6) . ?
C58 C63 1.446(7) . ?
C59 H59 0.9300 . ?
C60 C61 1.500(9) . ?
C60 H60A 0.9700 . ?
C60 H60B 0.9700 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C118 1.390(8) . ?
C62 C63 1.408(7) . ?
C63 C64 1.396(7) . ?
C64 C65 1.369(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.408(10) . ?
C65 H65 0.9300 . ?
C66 C118 1.356(9) . ?
C66 H66 0.9300 . ?
C67 C72 1.368(10) . ?
C67 C68 1.389(9) . ?
C67 H67 0.9300 . ?
C68 C69 1.375(7) . ?
C68 H68 0.9300 . ?
C69 C70 1.402(7) . ?
C69 H69 0.9300 . ?
C70 C71 1.415(6) . ?
C70 C75 1.436(6) . ?
C71 C72 1.404(8) . ?
C72 H72 0.9300 . ?
C73 C120 1.476(12) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.379(6) . ?
C74 H74 0.9300 . ?
C75 C76 1.456(6) . ?
C76 C100 1.417(6) . ?
C77 C100 1.380(6) . ?
C77 C78 1.516(7) . ?
C79 C80 1.518(6) . ?
C80 C81 1.370(6) . ?
C81 C101 1.426(6) . ?
C81 H81 0.9300 . ?
C82 C83 1.373(7) . ?
C82 C99 1.389(6) . ?
C82 H82 0.9300 . ?
C83 C84 1.372(7) . ?
C83 H83 0.9300 . ?
C84 C85 1.388(7) . ?
C84 H84 0.9300 . ?
C85 C86 1.388(6) . ?
C85 H85 0.9300 . ?
C86 C99 1.392(6) . ?
C87 C88 1.378(6) . ?
C87 C108 1.387(7) . ?
C87 H87 0.9300 . ?
C88 C89 1.389(6) . ?
C89 C90 1.377(6) . ?
C89 H89 0.9300 . ?
C90 C91 1.368(7) . ?
C90 H90 0.9300 . ?
C91 C108 1.376(7) . ?
C91 H91 0.9300 . ?
C92 C117 1.381(7) . ?
C92 C93 1.390(6) . ?
C92 H92 0.9300 . ?
C93 C94 1.388(6) . ?
C94 C95 1.380(7) . ?
C94 H94 0.9300 . ?
C95 C96 1.390(9) . ?
C95 H95 0.9300 . ?
C96 C117 1.370(9) . ?
C96 H96 0.9300 . ?
C99 H99 0.9300 . ?
C100 H100 0.9300 . ?
C101 C102 1.460(6) . ?
C102 C112 1.387(6) . ?
C102 C103 1.451(6) . ?
C103 C104 1.393(6) . ?
C103 C109 1.402(6) . ?
C104 C116 1.389(7) . ?
C104 H104 0.9300 . ?
C108 H108 0.9300 . ?
C109 C110 1.396(6) . ?
C110 C115 1.372(7) . ?
C110 H110 0.9300 . ?
C112 H112 0.9300 . ?
C113 C114 1.487(7) . ?
C113 H11A 0.9600 . ?
C113 H11B 0.9600 . ?
C113 H11C 0.9600 . ?
C114 H11D 0.9700 . ?
C114 H11E 0.9700 . ?
C115 C116 1.391(8) . ?
C115 H115 0.9300 . ?
C116 H116 0.9300 . ?
C117 H117 0.9300 . ?
C118 H118 0.9300 . ?
C120 H12A 0.9600 . ?
C120 H12B 0.9600 . ?
C120 H12C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O8 Dy2 O11 78.83(11) . . ?
O8 Dy2 O10 97.79(12) . . ?
O11 Dy2 O10 73.28(11) . . ?
O8 Dy2 O9 74.67(10) . . ?
O11 Dy2 O9 134.51(11) . . ?
O10 Dy2 O9 74.50(12) . . ?
O8 Dy2 O14 177.68(10) . . ?
O11 Dy2 O14 103.48(11) . . ?
O10 Dy2 O14 82.73(11) . . ?
O9 Dy2 O14 103.35(10) . . ?
O8 Dy2 O13 102.15(11) . . ?
O11 Dy2 O13 76.39(11) . . ?
O10 Dy2 O13 139.40(11) . . ?
O9 Dy2 O13 144.99(11) . . ?
O14 Dy2 O13 78.76(11) . . ?
O8 Dy2 O12 83.79(11) . . ?
O11 Dy2 O12 139.45(11) . . ?
O10 Dy2 O12 145.89(11) . . ?
O9 Dy2 O12 73.12(11) . . ?
O14 Dy2 O12 94.50(10) . . ?
O13 Dy2 O12 71.88(11) . . ?
O14 P2 C88 112.32(18) . . ?
O14 P2 C86 112.21(18) . . ?
C88 P2 C86 105.65(19) . . ?
O14 P2 C93 111.74(18) . . ?
C88 P2 C93 105.90(19) . . ?
C86 P2 C93 108.6(2) . . ?
C76 O8 Dy2 138.2(3) . . ?
C77 O9 Dy2 132.1(3) . . ?
C55 O10 Dy2 133.1(3) . . ?
C57 O11 Dy2 138.3(3) . . ?
C101 O12 Dy2 133.8(3) . . ?
C80 O13 Dy2 126.7(3) . . ?
P2 O14 Dy2 142.80(18) . . ?
C59 N1 C62 108.4(4) . . ?
C59 N1 C60 125.3(5) . . ?
C62 N1 C60 126.0(4) . . ?
C74 N2 C71 109.6(4) . . ?
C74 N2 C73 124.7(6) . . ?
C71 N2 C73 125.7(5) . . ?
C112 N7 C109 108.3(4) . . ?
C112 N7 C114 128.8(4) . . ?
C109 N7 C114 122.9(4) . . ?
F10 C54 F8 107.8(5) . . ?
F10 C54 F9 105.5(6) . . ?
F8 C54 F9 104.0(5) . . ?
F10 C54 C55 112.5(5) . . ?
F8 C54 C55 114.7(5) . . ?
F9 C54 C55 111.5(5) . . ?
O10 C55 C56 128.2(4) . . ?
O10 C55 C54 113.0(4) . . ?
C56 C55 C54 118.8(4) . . ?
C55 C56 C57 122.6(4) . . ?
C55 C56 H56 118.7 . . ?
C57 C56 H56 118.7 . . ?
O11 C57 C56 122.6(4) . . ?
O11 C57 C58 117.2(4) . . ?
C56 C57 C58 120.1(4) . . ?
C59 C58 C63 105.9(4) . . ?
C59 C58 C57 127.0(5) . . ?
C63 C58 C57 126.8(4) . . ?
N1 C59 C58 111.5(5) . . ?
N1 C59 H59 124.3 . . ?
C58 C59 H59 124.3 . . ?
N1 C60 C61 111.9(5) . . ?
N1 C60 H60A 109.2 . . ?
C61 C60 H60A 109.2 . . ?
N1 C60 H60B 109.2 . . ?
C61 C60 H60B 109.2 . . ?
H60A C60 H60B 107.9 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C118 C62 N1 129.5(5) . . ?
C118 C62 C63 122.7(5) . . ?
N1 C62 C63 107.8(4) . . ?
C64 C63 C62 118.5(5) . . ?
C64 C63 C58 135.1(5) . . ?
C62 C63 C58 106.4(4) . . ?
C65 C64 C63 118.6(6) . . ?
C65 C64 H64 120.7 . . ?
C63 C64 H64 120.7 . . ?
C64 C65 C66 121.6(6) . . ?
C64 C65 H65 119.2 . . ?
C66 C65 H65 119.2 . . ?
C118 C66 C65 121.1(6) . . ?
C118 C66 H66 119.4 . . ?
C65 C66 H66 119.4 . . ?
C72 C67 C68 121.6(5) . . ?
C72 C67 H67 119.2 . . ?
C68 C67 H67 119.2 . . ?
C69 C68 C67 121.5(6) . . ?
C69 C68 H68 119.2 . . ?
C67 C68 H68 119.2 . . ?
C68 C69 C70 119.1(5) . . ?
C68 C69 H69 120.4 . . ?
C70 C69 H69 120.4 . . ?
C69 C70 C71 118.4(4) . . ?
C69 C70 C75 134.9(4) . . ?
C71 C70 C75 106.8(4) . . ?
N2 C71 C72 130.7(5) . . ?
N2 C71 C70 107.4(4) . . ?
C72 C71 C70 122.0(6) . . ?
C67 C72 C71 117.4(5) . . ?
C67 C72 H72 121.3 . . ?
C71 C72 H72 121.3 . . ?
C120 C73 N2 112.5(6) . . ?
C120 C73 H73A 109.1 . . ?
N2 C73 H73A 109.1 . . ?
C120 C73 H73B 109.1 . . ?
N2 C73 H73B 109.1 . . ?
H73A C73 H73B 107.8 . . ?
N2 C74 C75 109.9(5) . . ?
N2 C74 H74 125.0 . . ?
C75 C74 H74 125.0 . . ?
C74 C75 C70 106.4(4) . . ?
C74 C75 C76 128.1(4) . . ?
C70 C75 C76 125.6(4) . . ?
O8 C76 C100 122.6(4) . . ?
O8 C76 C75 115.9(4) . . ?
C100 C76 C75 121.4(4) . . ?
O9 C77 C100 128.6(4) . . ?
O9 C77 C78 112.7(4) . . ?
C100 C77 C78 118.7(4) . . ?
F6 C78 F7 107.8(5) . . ?
F6 C78 F5 105.4(5) . . ?
F7 C78 F5 103.8(5) . . ?
F6 C78 C77 113.0(5) . . ?
F7 C78 C77 112.2(4) . . ?
F5 C78 C77 113.9(5) . . ?
F11 C79 F12 107.2(5) . . ?
F11 C79 F13 105.9(5) . . ?
F12 C79 F13 102.6(4) . . ?
F11 C79 C80 113.0(4) . . ?
F12 C79 C80 111.6(4) . . ?
F13 C79 C80 115.6(4) . . ?
O13 C80 C81 129.4(4) . . ?
O13 C80 C79 112.4(4) . . ?
C81 C80 C79 118.2(4) . . ?
C80 C81 C101 122.0(4) . . ?
C80 C81 H81 119.0 . . ?
C101 C81 H81 119.0 . . ?
C83 C82 C99 119.9(4) . . ?
C83 C82 H82 120.0 . . ?
C99 C82 H82 120.0 . . ?
C84 C83 C82 120.5(5) . . ?
C84 C83 H83 119.8 . . ?
C82 C83 H83 119.8 . . ?
C83 C84 C85 120.3(5) . . ?
C83 C84 H84 119.9 . . ?
C85 C84 H84 119.9 . . ?
C86 C85 C84 119.9(4) . . ?
C86 C85 H85 120.1 . . ?
C84 C85 H85 120.1 . . ?
C85 C86 C99 119.4(4) . . ?
C85 C86 P2 118.0(3) . . ?
C99 C86 P2 122.6(3) . . ?
C88 C87 C108 120.3(4) . . ?
C88 C87 H87 119.8 . . ?
C108 C87 H87 119.8 . . ?
C87 C88 C89 118.8(4) . . ?
C87 C88 P2 119.9(3) . . ?
C89 C88 P2 120.8(3) . . ?
C90 C89 C88 120.6(4) . . ?
C90 C89 H89 119.7 . . ?
C88 C89 H89 119.7 . . ?
C91 C90 C89 120.2(4) . . ?
C91 C90 H90 119.9 . . ?
C89 C90 H90 119.9 . . ?
C90 C91 C108 120.0(5) . . ?
C90 C91 H91 120.0 . . ?
C108 C91 H91 120.0 . . ?
C117 C92 C93 120.3(5) . . ?
C117 C92 H92 119.9 . . ?
C93 C92 H92 119.9 . . ?
C94 C93 C92 119.3(4) . . ?
C94 C93 P2 117.9(3) . . ?
C92 C93 P2 122.7(3) . . ?
C95 C94 C93 120.5(5) . . ?
C95 C94 H94 119.8 . . ?
C93 C94 H94 119.8 . . ?
C94 C95 C96 119.3(5) . . ?
C94 C95 H95 120.4 . . ?
C96 C95 H95 120.4 . . ?
C117 C96 C95 120.8(5) . . ?
C117 C96 H96 119.6 . . ?
C95 C96 H96 119.6 . . ?
C82 C99 C86 120.0(4) . . ?
C82 C99 H99 120.0 . . ?
C86 C99 H99 120.0 . . ?
C77 C100 C76 123.2(4) . . ?
C77 C100 H100 118.4 . . ?
C76 C100 H100 118.4 . . ?
O12 C101 C81 121.6(4) . . ?
O12 C101 C102 117.9(4) . . ?
C81 C101 C102 120.5(4) . . ?
C112 C102 C103 106.2(4) . . ?
C112 C102 C101 127.4(4) . . ?
C103 C102 C101 126.3(4) . . ?
C104 C103 C109 119.3(4) . . ?
C104 C103 C102 134.8(4) . . ?
C109 C103 C102 105.9(4) . . ?
C116 C104 C103 118.6(5) . . ?
C116 C104 H104 120.7 . . ?
C103 C104 H104 120.7 . . ?
C91 C108 C87 120.0(5) . . ?
C91 C108 H108 120.0 . . ?
C87 C108 H108 120.0 . . ?
N7 C109 C110 128.8(4) . . ?
N7 C109 C103 109.1(4) . . ?
C110 C109 C103 122.1(4) . . ?
C115 C110 C109 117.4(5) . . ?
C115 C110 H110 121.3 . . ?
C109 C110 H110 121.3 . . ?
N7 C112 C102 110.4(4) . . ?
N7 C112 H112 124.8 . . ?
C102 C112 H112 124.8 . . ?
C114 C113 H11A 109.5 . . ?
C114 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
C114 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
N7 C114 C113 114.2(4) . . ?
N7 C114 H11D 108.7 . . ?
C113 C114 H11D 108.7 . . ?
N7 C114 H11E 108.7 . . ?
C113 C114 H11E 108.7 . . ?
H11D C114 H11E 107.6 . . ?
C110 C115 C116 121.5(5) . . ?
C110 C115 H115 119.2 . . ?
C116 C115 H115 119.2 . . ?
C104 C116 C115 121.1(5) . . ?
C104 C116 H116 119.5 . . ?
C115 C116 H116 119.5 . . ?
C96 C117 C92 119.8(5) . . ?
C96 C117 H117 120.1 . . ?
C92 C117 H117 120.1 . . ?
C66 C118 C62 117.4(6) . . ?
C66 C118 H118 121.3 . . ?
C62 C118 H118 121.3 . . ?
C73 C120 H12A 109.5 . . ?
C73 C120 H12B 109.5 . . ?
H12A C120 H12B 109.5 . . ?
C73 C120 H12C 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.541
_refine_diff_density_min         -1.151
_refine_diff_density_rms         0.087
