# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1404077'
_audit_update_record             
;
2015-09-10 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
#=============================================================
#=============================================================


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H11 F12 Gd N2 O5 S'
_chemical_formula_weight         848.68

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.689(5)
_cell_length_b                   12.600(3)
_cell_length_c                   20.254(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.14(3)
_cell_angle_gamma                90.00
_cell_volume                     5836(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9299
_cell_measurement_theta_min      1.7812
_cell_measurement_theta_max      27.8784

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3272
_exptl_absorpt_coefficient_mu    2.462
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6388
_exptl_absorpt_correction_T_max  0.7566
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28815
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.88
_reflns_number_total             6975
_reflns_number_gt                6246
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 The two -CF3 groups in one of the hfac ligands display rotational disorder 
 about C-C bound (C22-C23 for -C22F7F8F9, C25-C26 for -C26F10F11F12), with 
 occupation of 0.790, 0.210 (-C22F7F8F9) and 0.516, 0.484 (-C26F10F11F12) respectively. 
;

_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)+(0.0552P)²+4.4790P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00181(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         6975
_refine_ls_number_parameters     481
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0289
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0748
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.134
_refine_ls_shift/su_max          0.005
_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
Gd1 Gd 0.329786(6) 0.209271(10) 1.016539(7) 0.01618(7) Uani 1 1 d . . .
S1 S 0.50028(3) -0.03575(6) 1.10757(4) 0.02349(16) Uani 1 1 d . . .
F1 F 0.39416(16) 0.1164(2) 1.25778(13) 0.0693(9) Uani 1 1 d . . .
F2 F 0.33110(14) 0.2276(3) 1.26774(15) 0.0687(9) Uani 1 1 d . . .
F3 F 0.42039(16) 0.2661(3) 1.30604(12) 0.0726(10) Uani 1 1 d . . .
F4 F 0.42830(15) 0.57045(18) 1.11835(17) 0.0701(9) Uani 1 1 d . . .
F5 F 0.50474(15) 0.4880(3) 1.17052(15) 0.0909(13) Uani 1 1 d U . .
F6 F 0.47809(11) 0.49192(18) 1.06165(13) 0.0490(6) Uani 1 1 d . . .
F7 F 0.19037(14) 0.0307(3) 0.8136(3) 0.0682(14) Uani 0.790(7) 1 d PDU A 1
F8 F 0.2540(2) -0.0882(3) 0.8514(2) 0.0461(10) Uani 0.790(7) 1 d PDU A 1
F9 F 0.25136(18) -0.0140(3) 0.75748(15) 0.0553(12) Uani 0.790(7) 1 d PDU A 1
F7' F 0.2081(6) 0.0386(11) 0.7622(6) 0.063(4) Uani 0.210(7) 1 d PDU A 2
F8' F 0.1978(6) -0.0114(12) 0.8520(8) 0.054(4) Uani 0.210(7) 1 d PDU A 2
F9' F 0.2627(8) -0.0921(9) 0.8272(9) 0.055(4) Uani 0.210(7) 1 d PDU A 2
F10 F 0.3588(3) 0.3369(5) 0.7715(3) 0.0487(18) Uani 0.516(12) 1 d PDU A 3
F11 F 0.4190(3) 0.2107(5) 0.7837(4) 0.0438(17) Uani 0.516(12) 1 d PDU A 3
F12 F 0.4325(5) 0.3433(9) 0.8577(4) 0.077(2) Uani 0.516(12) 1 d PDU A 3
F10' F 0.3784(4) 0.3762(6) 0.8047(6) 0.070(2) Uani 0.484(12) 1 d PDU A 4
F11' F 0.4047(5) 0.2325(8) 0.7665(4) 0.069(3) Uani 0.484(12) 1 d PDU A 4
F12' F 0.4530(2) 0.2955(5) 0.8598(3) 0.0344(15) Uani 0.484(12) 1 d PDU A 4
O1 O 0.23673(9) 0.15810(16) 1.03088(11) 0.0196(4) Uani 1 1 d . . .
O2 O 0.34382(10) 0.22197(16) 1.13675(11) 0.0229(5) Uani 1 1 d . . .
O3 O 0.39318(9) 0.35389(16) 1.05924(11) 0.0214(4) Uani 1 1 d . . .
O4 O 0.28675(10) 0.09384(17) 0.92210(11) 0.0250(5) Uani 1 1 d . . .
O5 O 0.37144(10) 0.24261(18) 0.92354(11) 0.0228(4) Uani 1 1 d . . .
N1 N 0.33139(11) 0.03012(19) 1.06788(12) 0.0194(5) Uani 1 1 d . . .
N2 N 0.43116(11) 0.11712(19) 1.05163(12) 0.0193(5) Uani 1 1 d . . .
C1 C 0.27995(13) -0.0059(2) 1.07720(14) 0.0194(6) Uani 1 1 d . . .
C2 C 0.23023(14) 0.0623(2) 1.05783(15) 0.0200(6) Uani 1 1 d . . .
C3 C 0.17859(14) 0.0268(2) 1.06965(16) 0.0234(6) Uani 1 1 d . . .
H3 H 0.1448 0.0704 1.0572 0.028 Uiso 1 1 calc R . .
C4 C 0.17506(15) -0.0731(2) 1.09983(16) 0.0266(7) Uani 1 1 d . . .
H4 H 0.1389 -0.0947 1.1077 0.032 Uiso 1 1 calc R . .
C5 C 0.22216(15) -0.1395(2) 1.11809(17) 0.0269(7) Uani 1 1 d . . .
H5 H 0.2186 -0.2068 1.1378 0.032 Uiso 1 1 calc R . .
C6 C 0.27607(14) -0.1072(2) 1.10748(15) 0.0230(6) Uani 1 1 d . . .
C7 C 0.32780(16) -0.1681(3) 1.12681(17) 0.0280(7) Uani 1 1 d . . .
H7 H 0.3267 -0.2370 1.1455 0.034 Uiso 1 1 calc R . .
C8 C 0.37932(15) -0.1288(2) 1.11894(17) 0.0263(7) Uani 1 1 d . . .
H8 H 0.4144 -0.1689 1.1331 0.032 Uiso 1 1 calc R . .
C9 C 0.37938(14) -0.0277(2) 1.08945(15) 0.0208(6) Uani 1 1 d . . .
C10 C 0.43221(14) 0.0235(2) 1.08049(15) 0.0207(6) Uani 1 1 d . . .
C11 C 0.53061(14) 0.0715(2) 1.07587(15) 0.0222(6) Uani 1 1 d . . .
C12 C 0.58857(14) 0.0859(3) 1.07451(16) 0.0253(6) Uani 1 1 d . . .
H12 H 0.6176 0.0344 1.0932 0.030 Uiso 1 1 calc R . .
C13 C 0.60217(15) 0.1781(3) 1.04498(17) 0.0263(7) Uani 1 1 d . . .
H13 H 0.6413 0.1898 1.0430 0.032 Uiso 1 1 calc R . .
C14 C 0.55964(14) 0.2542(3) 1.01800(16) 0.0247(6) Uani 1 1 d . . .
H14 H 0.5705 0.3172 0.9986 0.030 Uiso 1 1 calc R . .
C15 C 0.50189(14) 0.2395(2) 1.01895(15) 0.0216(6) Uani 1 1 d . . .
H15 H 0.4730 0.2914 1.0004 0.026 Uiso 1 1 calc R . .
C16 C 0.48721(13) 0.1463(2) 1.04795(15) 0.0193(6) Uani 1 1 d . . .
C17 C 0.38270(19) 0.2183(3) 1.25514(18) 0.0344(8) Uani 1 1 d . . .
C18 C 0.38154(14) 0.2625(2) 1.18443(16) 0.0224(6) Uani 1 1 d . . .
C19 C 0.42153(14) 0.3426(3) 1.18013(16) 0.0255(7) Uani 1 1 d . . .
H19 H 0.4485 0.3680 1.2204 0.031 Uiso 1 1 calc R . .
C20 C 0.42162(13) 0.3848(2) 1.11693(16) 0.0217(6) Uani 1 1 d . . .
C21 C 0.45938(17) 0.4833(3) 1.11693(17) 0.0327(8) Uani 1 1 d . . .
C22 C 0.24376(15) 0.0050(3) 0.82032(17) 0.0321(7) Uani 1 1 d D . .
C23 C 0.28607(14) 0.0886(2) 0.86068(16) 0.0253(6) Uani 1 1 d . A .
C24 C 0.31941(17) 0.1465(3) 0.82603(16) 0.0332(8) Uani 1 1 d . . .
H24 H 0.3143 0.1363 0.7783 0.040 Uiso 1 1 calc R A .
C25 C 0.36028(16) 0.2194(2) 0.86159(17) 0.0258(7) Uani 1 1 d . A .
C26 C 0.39649(17) 0.2797(3) 0.82082(17) 0.0351(8) Uani 1 1 d 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
Gd1 O1 2.325(2) 7_557 ?
Gd1 O2 2.375(2) . ?
Gd1 O3 2.376(2) . ?
Gd1 O5 2.381(2) . ?
Gd1 O1 2.386(2) . ?
Gd1 O4 2.407(2) . ?
Gd1 N1 2.481(2) . ?
Gd1 N2 2.594(3) . ?
Gd1 Gd1 3.8037(8) 7_557 ?
S1 C10 1.731(3) . ?
S1 C11 1.731(3) . ?
F1 C17 1.311(4) . ?
F2 C17 1.318(5) . ?
F3 C17 1.320(5) . ?
F4 C21 1.326(5) . ?
F5 C21 1.314(4) . ?
F6 C21 1.312(4) . ?
F7 C22 1.278(4) . ?
F8 C22 1.325(4) . ?
F9 C22 1.352(4) . ?
F7' C22 1.327(9) . ?
F8' C22 1.415(9) . ?
F9' C22 1.299(10) . ?
F10 C26 1.359(6) . ?
F11 C26 1.348(6) . ?
F12 C26 1.263(6) . ?
F10' C26 1.302(6) . ?
F11' C26 1.309(7) . ?
F12' C26 1.380(6) . ?
O1 C2 1.350(3) . ?
O1 Gd1 2.325(2) 7_557 ?
O2 C18 1.241(4) . ?
O3 C20 1.249(4) . ?
O4 C23 1.242(4) . ?
O5 C25 1.248(4) . ?
N1 C9 1.325(4) . ?
N1 C1 1.359(4) . ?
N2 C10 1.314(4) . ?
N2 C16 1.398(4) . ?
C1 C2 1.428(4) . ?
C1 C6 1.429(4) . ?
C2 C3 1.381(4) . ?
C3 C4 1.411(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.410(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(5) . ?
C7 C8 1.364(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.407(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.461(4) . ?
C11 C12 1.392(4) . ?
C11 C16 1.400(4) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.395(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.397(4) . ?
C15 H15 0.9500 . ?
C17 C18 1.530(4) . ?
C18 C19 1.403(4) . ?
C19 C20 1.386(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.530(4) . ?
C22 C23 1.534(4) . ?
C23 C24 1.392(5) . ?
C24 C25 1.391(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.538(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
O1 Gd1 O2 105.86(8) 7_557 . ?
O1 Gd1 O3 83.97(8) 7_557 . ?
O2 Gd1 O3 70.68(7) . . ?
O1 Gd1 O5 85.56(8) 7_557 . ?
O2 Gd1 O5 145.40(8) . . ?
O3 Gd1 O5 78.44(7) . . ?
O1 Gd1 O1 72.34(8) 7_557 . ?
O2 Gd1 O1 77.28(8) . . ?
O3 Gd1 O1 132.77(7) . . ?
O5 Gd1 O1 136.96(8) . . ?
O1 Gd1 O4 90.31(8) 7_557 . ?
O2 Gd1 O4 140.54(7) . . ?
O3 Gd1 O4 148.09(7) . . ?
O5 Gd1 O4 69.82(8) . . ?
O1 Gd1 O4 73.77(8) . . ?
O1 Gd1 N1 139.59(8) 7_557 . ?
O2 Gd1 N1 69.45(7) . . ?
O3 Gd1 N1 127.30(8) . . ?
O5 Gd1 N1 121.86(8) . . ?
O1 Gd1 N1 67.46(8) . . ?
O4 Gd1 N1 74.95(8) . . ?
O1 Gd1 N2 156.03(8) 7_557 . ?
O2 Gd1 N2 82.96(8) . . ?
O3 Gd1 N2 77.97(8) . . ?
O5 Gd1 N2 75.55(8) . . ?
O1 Gd1 N2 131.63(7) . . ?
O4 Gd1 N2 96.72(8) . . ?
N1 Gd1 N2 64.29(8) . . ?
O1 Gd1 Gd1 36.71(5) 7_557 7_557 ?
O2 Gd1 Gd1 91.66(6) . 7_557 ?
O3 Gd1 Gd1 111.21(5) . 7_557 ?
O5 Gd1 Gd1 114.28(6) . 7_557 ?
O1 Gd1 Gd1 35.63(5) . 7_557 ?
O4 Gd1 Gd1 80.09(6) . 7_557 ?
N1 Gd1 Gd1 103.00(6) . 7_557 ?
N2 Gd1 Gd1 167.26(5) . 7_557 ?
C10 S1 C11 89.34(15) . . ?
C2 O1 Gd1 132.30(19) . 7_557 ?
C2 O1 Gd1 119.82(18) . . ?
Gd1 O1 Gd1 107.66(8) 7_557 . ?
C18 O2 Gd1 134.8(2) . . ?
C20 O3 Gd1 135.63(19) . . ?
C23 O4 Gd1 136.1(2) . . ?
C25 O5 Gd1 137.0(2) . . ?
C9 N1 C1 119.6(3) . . ?
C9 N1 Gd1 123.8(2) . . ?
C1 N1 Gd1 116.48(19) . . ?
C10 N2 C16 110.6(3) . . ?
C10 N2 Gd1 115.6(2) . . ?
C16 N2 Gd1 133.78(19) . . ?
N1 C1 C2 117.8(3) . . ?
N1 C1 C6 121.2(3) . . ?
C2 C1 C6 121.0(3) . . ?
O1 C2 C3 124.0(3) . . ?
O1 C2 C1 118.4(3) . . ?
C3 C2 C1 117.5(3) . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 123.8(3) . . ?
C5 C6 C1 119.1(3) . . ?
C7 C6 C1 117.1(3) . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 118.6(3) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N1 C9 C8 122.8(3) . . ?
N1 C9 C10 113.9(3) . . ?
C8 C9 C10 123.3(3) . . ?
N2 C10 C9 122.3(3) . . ?
N2 C10 S1 115.8(2) . . ?
C9 C10 S1 121.9(2) . . ?
C12 C11 C16 121.9(3) . . ?
C12 C11 S1 128.0(2) . . ?
C16 C11 S1 110.1(2) . . ?
C13 C12 C11 117.4(3) . . ?
C13 C12 H12 121.3 . . ?
C11 C12 H12 121.3 . . ?
C12 C13 C14 121.4(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 118.2(3) . . ?
C14 C15 H15 120.9 . . ?
C16 C15 H15 120.9 . . ?
C15 C16 N2 126.0(3) . . ?
C15 C16 C11 119.9(3) . . ?
N2 C16 C11 114.2(3) . . ?
F1 C17 F2 105.8(3) . . ?
F1 C17 F3 108.9(4) . . ?
F2 C17 F3 106.3(3) . . ?
F1 C17 C18 110.3(3) . . ?
F2 C17 C18 111.0(3) . . ?
F3 C17 C18 114.1(3) . . ?
O2 C18 C19 127.5(3) . . ?
O2 C18 C17 114.3(3) . . ?
C19 C18 C17 118.2(3) . . ?
C20 C19 C18 119.8(3) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
O3 C20 C19 127.9(3) . . ?
O3 C20 C21 115.2(3) . . ?
C19 C20 C21 116.9(3) . . ?
F6 C21 F5 108.4(3) . . ?
F6 C21 F4 105.3(3) . . ?
F5 C21 F4 106.5(3) . . ?
F6 C21 C20 113.2(3) . . ?
F5 C21 C20 112.9(3) . . ?
F4 C21 C20 110.1(3) . . ?
F7 C22 F9' 123.7(9) . . ?
F7 C22 F8 109.2(4) . . ?
F9' C22 F8 25.6(7) . . ?
F7 C22 F7' 56.0(8) . . ?
F9' C22 F7' 121.2(11) . . ?
F8 C22 F7' 134.4(7) . . ?
F7 C22 F9 108.4(4) . . ?
F9' C22 F9 78.8(8) . . ?
F8 C22 F9 103.7(3) . . ?
F7' C22 F9 55.4(8) . . ?
F7 C22 F8' 39.5(6) . . ?
F9' C22 F8' 95.7(10) . . ?
F8 C22 F8' 73.9(7) . . ?
F7' C22 F8' 93.5(10) . . ?
F9 C22 F8' 135.0(6) . . ?
F7 C22 C23 112.0(3) . . ?
F9' C22 C23 115.5(9) . . ?
F8 C22 C23 110.0(3) . . ?
F7' C22 C23 115.5(6) . . ?
F9 C22 C23 113.2(3) . . ?
F8' C22 C23 109.4(6) . . ?
O4 C23 C24 128.1(3) . . ?
O4 C23 C22 114.0(3) . . ?
C24 C23 C22 118.0(3) . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
O5 C25 C24 127.7(3) . . ?
O5 C25 C26 115.0(3) . . ?
C24 C25 C26 117.3(3) . . ?
F12 C26 F10' 71.5(6) . . ?
F12 C26 F11' 124.0(7) . . ?
F10' C26 F11' 109.0(5) . . ?
F12 C26 F11 115.7(7) . . ?
F10' C26 F11 128.0(5) . . ?
F11' C26 F11 21.6(5) . . ?
F12 C26 F10 108.1(6) . . ?
F10' C26 F10 37.9(4) . . ?
F11' C26 F10 80.6(5) . . ?
F11 C26 F10 102.3(4) . . ?
F12 C26 F12' 33.4(5) . . ?
F10' C26 F12' 102.5(5) . . ?
F11' C26 F12' 102.2(5) . . ?
F11 C26 F12' 86.9(5) . . ?
F10 C26 F12' 134.2(4) . . ?
F12 C26 C25 112.5(4) . . ?
F10' C26 C25 113.8(4) . . ?
F11' C26 C25 116.9(5) . . ?
F11 C26 C25 109.8(4) . . ?
F10 C26 C25 107.8(4) . . ?
F12' C26 C25 110.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Gd1 O1 C2 175.3(2) 7_557 . . . ?
O2 Gd1 O1 C2 -73.2(2) . . . . ?
O3 Gd1 O1 C2 -121.09(19) . . . . ?
O5 Gd1 O1 C2 112.7(2) . . . . ?
O4 Gd1 O1 C2 79.7(2) . . . . ?
N1 Gd1 O1 C2 -0.42(19) . . . . ?
N2 Gd1 O1 C2 -4.8(2) . . . . ?
Gd1 Gd1 O1 C2 175.3(2) 7_557 . . . ?
O1 Gd1 O1 Gd1 0.0 7_557 . . 7_557 ?
O2 Gd1 O1 Gd1 111.47(9) . . . 7_557 ?
O3 Gd1 O1 Gd1 63.59(13) . . . 7_557 ?
O5 Gd1 O1 Gd1 -62.61(13) . . . 7_557 ?
O4 Gd1 O1 Gd1 -95.65(9) . . . 7_557 ?
N1 Gd1 O1 Gd1 -175.75(11) . . . 7_557 ?
N2 Gd1 O1 Gd1 179.84(8) . . . 7_557 ?
O1 Gd1 O2 C18 -98.9(3) 7_557 . . . ?
O3 Gd1 O2 C18 -21.3(3) . . . . ?
O5 Gd1 O2 C18 6.8(4) . . . . ?
O1 Gd1 O2 C18 -166.1(3) . . . . ?
O4 Gd1 O2 C18 150.4(3) . . . . ?
N1 Gd1 O2 C18 123.5(3) . . . . ?
N2 Gd1 O2 C18 58.3(3) . . . . ?
Gd1 Gd1 O2 C18 -133.3(3) 7_557 . . . ?
O1 Gd1 O3 C20 123.1(3) 7_557 . . . ?
O2 Gd1 O3 C20 13.9(3) . . . . ?
O5 Gd1 O3 C20 -150.2(3) . . . . ?
O1 Gd1 O3 C20 64.0(3) . . . . ?
O4 Gd1 O3 C20 -156.1(3) . . . . ?
N1 Gd1 O3 C20 -28.8(3) . . . . ?
N2 Gd1 O3 C20 -72.8(3) . . . . ?
Gd1 Gd1 O3 C20 98.0(3) 7_557 . . . ?
O1 Gd1 O4 C23 72.4(3) 7_557 . . . ?
O2 Gd1 O4 C23 -171.7(3) . . . . ?
O3 Gd1 O4 C23 -6.6(4) . . . . ?
O5 Gd1 O4 C23 -12.7(3) . . . . ?
O1 Gd1 O4 C23 143.9(3) . . . . ?
N1 Gd1 O4 C23 -145.7(3) . . . . ?
N2 Gd1 O4 C23 -84.6(3) . . . . ?
Gd1 Gd1 O4 C23 107.9(3) 7_557 . . . ?
O1 Gd1 O5 C25 -78.7(3) 7_557 . . . ?
O2 Gd1 O5 C25 169.5(3) . . . . ?
O3 Gd1 O5 C25 -163.5(3) . . . . ?
O1 Gd1 O5 C25 -20.7(4) . . . . ?
O4 Gd1 O5 C25 13.2(3) . . . . ?
N1 Gd1 O5 C25 69.6(3) . . . . ?
N2 Gd1 O5 C25 116.1(3) . . . . ?
Gd1 Gd1 O5 C25 -55.3(3) 7_557 . . . ?
O1 Gd1 N1 C9 178.2(2) 7_557 . . . ?
O2 Gd1 N1 C9 -91.2(2) . . . . ?
O3 Gd1 N1 C9 -48.0(3) . . . . ?
O5 Gd1 N1 C9 52.1(3) . . . . ?
O1 Gd1 N1 C9 -175.5(2) . . . . ?
O4 Gd1 N1 C9 106.1(2) . . . . ?
N2 Gd1 N1 C9 0.8(2) . . . . ?
Gd1 Gd1 N1 C9 -178.0(2) 7_557 . . . ?
O1 Gd1 N1 C1 -5.6(3) 7_557 . . . ?
O2 Gd1 N1 C1 85.0(2) . . . . ?
O3 Gd1 N1 C1 128.15(19) . . . . ?
O5 Gd1 N1 C1 -131.66(19) . . . . ?
O1 Gd1 N1 C1 0.70(19) . . . . ?
O4 Gd1 N1 C1 -77.7(2) . . . . ?
N2 Gd1 N1 C1 177.0(2) . . . . ?
Gd1 Gd1 N1 C1 -1.8(2) 7_557 . . . ?
O1 Gd1 N2 C10 -177.61(19) 7_557 . . . ?
O2 Gd1 N2 C10 68.8(2) . . . . ?
O3 Gd1 N2 C10 140.5(2) . . . . ?
O5 Gd1 N2 C10 -138.6(2) . . . . ?
O1 Gd1 N2 C10 2.8(2) . . . . ?
O4 Gd1 N2 C10 -71.5(2) . . . . ?
N1 Gd1 N2 C10 -1.75(19) . . . . ?
Gd1 Gd1 N2 C10 3.2(4) 7_557 . . . ?
O1 Gd1 N2 C16 3.9(4) 7_557 . . . ?
O2 Gd1 N2 C16 -109.7(3) . . . . ?
O3 Gd1 N2 C16 -38.0(2) . . . . ?
O5 Gd1 N2 C16 43.0(3) . . . . ?
O1 Gd1 N2 C16 -175.7(2) . . . . ?
O4 Gd1 N2 C16 110.1(3) . . . . ?
N1 Gd1 N2 C16 179.8(3) . . . . ?
Gd1 Gd1 N2 C16 -175.26(17) 7_557 . . . ?
C9 N1 C1 C2 175.5(3) . . . . ?
Gd1 N1 C1 C2 -0.9(3) . . . . ?
C9 N1 C1 C6 -2.5(4) . . . . ?
Gd1 N1 C1 C6 -178.9(2) . . . . ?
Gd1 O1 C2 C3 -7.7(4) 7_557 . . . ?
Gd1 O1 C2 C3 178.3(2) . . . . ?
Gd1 O1 C2 C1 174.11(19) 7_557 . . . ?
Gd1 O1 C2 C1 0.1(3) . . . . ?
N1 C1 C2 O1 0.5(4) . . . . ?
C6 C1 C2 O1 178.5(3) . . . . ?
N1 C1 C2 C3 -177.8(3) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
O1 C2 C3 C4 -178.1(3) . . . . ?
C1 C2 C3 C4 0.1(4) . . . . ?
C2 C3 C4 C5 -0.6(5) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C4 C5 C6 C7 177.6(3) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
N1 C1 C6 C5 177.9(3) . . . . ?
C2 C1 C6 C5 0.1(4) . . . . ?
N1 C1 C6 C7 -0.4(4) . . . . ?
C2 C1 C6 C7 -178.3(3) . . . . ?
C5 C6 C7 C8 -175.8(3) . . . . ?
C1 C6 C7 C8 2.5(5) . . . . ?
C6 C7 C8 C9 -1.7(5) . . . . ?
C1 N1 C9 C8 3.4(4) . . . . ?
Gd1 N1 C9 C8 179.5(2) . . . . ?
C1 N1 C9 C10 -176.0(3) . . . . ?
Gd1 N1 C9 C10 0.1(3) . . . . ?
C7 C8 C9 N1 -1.3(5) . . . . ?
C7 C8 C9 C10 178.1(3) . . . . ?
C16 N2 C10 C9 -178.5(3) . . . . ?
Gd1 N2 C10 C9 2.7(4) . . . . ?
C16 N2 C10 S1 1.7(3) . . . . ?
Gd1 N2 C10 S1 -177.15(13) . . . . ?
N1 C9 C10 N2 -1.9(4) . . . . ?
C8 C9 C10 N2 178.7(3) . . . . ?
N1 C9 C10 S1 177.9(2) . . . . ?
C8 C9 C10 S1 -1.5(4) . . . . ?
C11 S1 C10 N2 -1.7(2) . . . . ?
C11 S1 C10 C9 178.5(3) . . . . ?
C10 S1 C11 C12 -177.0(3) . . . . ?
C10 S1 C11 C16 1.1(2) . . . . ?
C16 C11 C12 C13 0.7(4) . . . . ?
S1 C11 C12 C13 178.6(2) . . . . ?
C11 C12 C13 C14 0.5(5) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C14 C15 C16 N2 -178.2(3) . . . . ?
C14 C15 C16 C11 0.9(4) . . . . ?
C10 N2 C16 C15 178.4(3) . . . . ?
Gd1 N2 C16 C15 -3.1(4) . . . . ?
C10 N2 C16 C11 -0.7(4) . . . . ?
Gd1 N2 C16 C11 177.78(19) . . . . ?
C12 C11 C16 C15 -1.4(5) . . . . ?
S1 C11 C16 C15 -179.7(2) . . . . ?
C12 C11 C16 N2 177.8(3) . . . . ?
S1 C11 C16 N2 -0.5(3) . . . . ?
Gd1 O2 C18 C19 20.4(5) . . . . ?
Gd1 O2 C18 C17 -160.2(2) . . . . ?
F1 C17 C18 O2 60.9(4) . . . . ?
F2 C17 C18 O2 -56.0(4) . . . . ?
F3 C17 C18 O2 -176.0(3) . . . . ?
F1 C17 C18 C19 -119.6(4) . . . . ?
F2 C17 C18 C19 123.5(4) . . . . ?
F3 C17 C18 C19 3.5(5) . . . . ?
O2 C18 C19 C20 -0.4(5) . . . . ?
C17 C18 C19 C20 -179.8(3) . . . . ?
Gd1 O3 C20 C19 -5.0(5) . . . . ?
Gd1 O3 C20 C21 177.1(2) . . . . ?
C18 C19 C20 O3 -7.2(5) . . . . ?
C18 C19 C20 C21 170.6(3) . . . . ?
O3 C20 C21 F6 -29.9(4) . . . . ?
C19 C20 C21 F6 152.0(3) . . . . ?
O3 C20 C21 F5 -153.6(4) . . . . ?
C19 C20 C21 F5 28.4(5) . . . . ?
O3 C20 C21 F4 87.6(4) . . . . ?
C19 C20 C21 F4 -90.4(4) . . . . ?
Gd1 O4 C23 C24 9.7(6) . . . . ?
Gd1 O4 C23 C22 -172.0(2) . . . . ?
F7 C22 C23 O4 68.9(5) . . . . ?
F9' C22 C23 O4 -79.9(10) . . . . ?
F8 C22 C23 O4 -52.7(4) . . . . ?
F7' C22 C23 O4 130.6(10) . . . . ?
F9 C22 C23 O4 -168.2(3) . . . . ?
F8' C22 C23 O4 26.7(9) . . . . ?
F7 C22 C23 C24 -112.5(5) . . . . ?
F9' C22 C23 C24 98.7(10) . . . . ?
F8 C22 C23 C24 125.8(4) . . . . ?
F7' C22 C23 C24 -50.9(10) . . . . ?
F9 C22 C23 C24 10.3(5) . . . . ?
F8' C22 C23 C24 -154.8(8) . . . . ?
O4 C23 C24 C25 1.4(6) . . . . ?
C22 C23 C24 C25 -176.9(3) . . . . ?
Gd1 O5 C25 C24 -10.5(6) . . . . ?
Gd1 O5 C25 C26 169.3(2) . . . . ?
C23 C24 C25 O5 -1.1(6) . . . . ?
C23 C24 C25 C26 179.1(3) . . . . ?
O5 C25 C26 F12 0.6(8) . . . . ?
C24 C25 C26 F12 -179.6(8) . . . . ?
O5 C25 C26 F10' -78.3(7) . . . . ?
C24 C25 C26 F10' 101.5(7) . . . . ?
O5 C25 C26 F11' 153.2(6) . . . . ?
C24 C25 C26 F11' -27.0(8) . . . . ?
O5 C25 C26 F11 130.9(5) . . . . ?
C24 C25 C26 F11 -49.2(6) . . . . ?
O5 C25 C26 F10 -118.4(5) . . . . ?
C24 C25 C26 F10 61.4(5) . . . . ?
O5 C25 C26 F12' 36.6(5) . . . . ?
C24 C25 C26 F12' -143.6(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.88
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.438
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.241
####################################################################### 
# 
# 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 1404078'
_audit_update_record             
;
2015-09-10 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
#=============================================================
#=============================================================  

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H11 F12 N2 O5 S Tb'
_chemical_formula_weight         850.35

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Tb Tb -0.1723 4.1537 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.548(5)
_cell_length_b                   12.604(3)
_cell_length_c                   20.197(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.93(3)
_cell_angle_gamma                90.00
_cell_volume                     5792(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9119
_cell_measurement_theta_min      1.7901
_cell_measurement_theta_max      27.9024

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.950
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3280
_exptl_absorpt_coefficient_mu    2.632
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6211
_exptl_absorpt_correction_T_max  0.7430
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28491
_diffrn_reflns_av_R_equivalents  0.0324
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.92
_reflns_number_total             6940
_reflns_number_gt                6223
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 The two -CF3 groups in one of the hfac ligands display rotational disorder 
 about C-C bound (C17-C18 for -C17F1F2F3, C20-C21 for -C21F4F5F6), with 
 occupation of 0.788, 0.212 (-C17F1F2F3) and 0.597, 0.403 (-C21F4F5F6) respectively. 
  
;

_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)+(0.0417P)²+3.5377P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    CONSTR
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6940
_refine_ls_number_parameters     480
_refine_ls_number_restraints     402
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0763
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.169
_refine_ls_restrained_S_all      1.237
_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
Tb1 Tb 0.329410(6) 0.208795(11) 0.016777(7) 0.01584(6) Uani 1 1 d U . .
S1 S 0.50046(3) -0.03463(7) 0.10786(4) 0.02384(17) Uani 1 1 d U . .
F1 F 0.2542(2) -0.0888(3) -0.1473(2) 0.0465(11) Uani 0.788(8) 1 d PDU A 1
F2 F 0.18898(14) 0.0287(4) -0.1835(3) 0.0727(18) Uani 0.788(8) 1 d PDU A 1
F3 F 0.24949(19) -0.0136(3) -0.24159(15) 0.0575(14) Uani 0.788(8) 1 d PDU A 1
F1' F 0.1965(5) -0.0119(13) -0.1464(7) 0.046(4) Uani 0.212(8) 1 d PDU A 2
F2' F 0.2070(6) 0.0389(11) -0.2364(6) 0.053(5) Uani 0.212(8) 1 d PDU A 2
F3' F 0.2614(8) -0.0930(9) -0.1738(10) 0.055(5) Uani 0.212(8) 1 d PDU A 2
F4 F 0.4187(3) 0.2101(5) -0.2155(4) 0.0448(17) Uani 0.597(16) 1 d PDU A 3
F5 F 0.3590(3) 0.3371(6) -0.2275(4) 0.0516(19) Uani 0.597(16) 1 d PDU A 3
F6 F 0.4338(5) 0.3401(10) -0.1418(4) 0.082(3) Uani 0.597(16) 1 d PDU A 3
F4' F 0.4050(7) 0.2310(12) -0.2338(6) 0.064(4) Uani 0.403(16) 1 d PDU A 4
F5' F 0.3776(5) 0.3757(8) -0.1958(8) 0.064(3) Uani 0.403(16) 1 d PDU A 4
F6' F 0.4521(3) 0.2946(7) -0.1406(4) 0.034(2) Uani 0.403(16) 1 d PDU A 4
F7 F 0.47766(11) 0.4906(2) 0.06044(13) 0.0487(6) Uani 1 1 d U . .
F8 F 0.42914(14) 0.5685(2) 0.11958(18) 0.0700(9) Uani 1 1 d U . .
F9 F 0.50621(14) 0.4836(3) 0.16924(16) 0.0910(13) Uani 1 1 d U . .
F10 F 0.41934(15) 0.2648(3) 0.30551(13) 0.0691(10) Uani 1 1 d U . .
F11 F 0.32958(14) 0.2262(3) 0.26675(15) 0.0678(9) Uani 1 1 d U . .
F12 F 0.39340(15) 0.1148(2) 0.25717(13) 0.0673(9) Uani 1 1 d U . .
O1 O 0.23613(9) 0.15929(17) 0.03080(11) 0.0186(4) Uani 1 1 d U . .
O2 O 0.28606(9) 0.09414(18) -0.07645(11) 0.0240(5) Uani 1 1 d U . .
O3 O 0.37091(9) 0.24203(19) -0.07588(11) 0.0216(5) Uani 1 1 d U . .
O4 O 0.39312(9) 0.35198(17) 0.05877(11) 0.0207(4) Uani 1 1 d U . .
O5 O 0.34295(10) 0.22138(17) 0.13612(12) 0.0225(5) Uani 1 1 d U . .
N1 N 0.33066(11) 0.0315(2) 0.06812(13) 0.0190(5) Uani 1 1 d U . .
N2 N 0.43089(11) 0.1176(2) 0.05152(13) 0.0182(5) Uani 1 1 d U . .
C1 C 0.27909(13) -0.0046(2) 0.07761(15) 0.0201(6) Uani 1 1 d U . .
C2 C 0.22897(13) 0.0638(2) 0.05792(15) 0.0197(6) Uani 1 1 d U . .
C3 C 0.17730(14) 0.0279(3) 0.06959(16) 0.0232(7) Uani 1 1 d U . .
H3 H 0.1432 0.0713 0.0570 0.028 Uiso 1 1 calc R . .
C4 C 0.17363(15) -0.0714(3) 0.09969(17) 0.0275(7) Uani 1 1 d U . .
H4 H 0.1372 -0.0929 0.1074 0.033 Uiso 1 1 calc R . .
C5 C 0.22075(15) -0.1379(3) 0.11821(17) 0.0269(7) Uani 1 1 d U . .
H5 H 0.2170 -0.2052 0.1379 0.032 Uiso 1 1 calc R . .
C6 C 0.27511(14) -0.1054(3) 0.10775(17) 0.0243(7) Uani 1 1 d U . .
C7 C 0.32705(15) -0.1664(3) 0.12748(18) 0.0281(7) Uani 1 1 d U . .
H7 H 0.3259 -0.2351 0.1464 0.034 Uiso 1 1 calc R . .
C8 C 0.37866(15) -0.1274(3) 0.11960(17) 0.0263(7) Uani 1 1 d U . .
H8 H 0.4138 -0.1678 0.1336 0.032 Uiso 1 1 calc R . .
C9 C 0.37916(13) -0.0264(3) 0.09030(15) 0.0202(6) Uani 1 1 d U . .
C10 C 0.43211(13) 0.0247(3) 0.08073(15) 0.0202(6) Uani 1 1 d U . .
C11 C 0.48714(13) 0.1466(2) 0.04774(15) 0.0195(6) Uani 1 1 d U . .
C12 C 0.50204(13) 0.2397(3) 0.01814(16) 0.0207(6) Uani 1 1 d U . .
H12 H 0.4731 0.2916 -0.0005 0.025 Uiso 1 1 calc R . .
C13 C 0.55986(14) 0.2538(3) 0.01687(17) 0.0241(7) Uani 1 1 d U . .
H13 H 0.5707 0.3163 -0.0031 0.029 Uiso 1 1 calc R . .
C14 C 0.60295(14) 0.1776(3) 0.04458(17) 0.0261(7) Uani 1 1 d U . .
H14 H 0.6424 0.1894 0.0429 0.031 Uiso 1 1 calc R . .
C15 C 0.58901(14) 0.0867(3) 0.07401(17) 0.0255(7) Uani 1 1 d U . .
H15 H 0.6181 0.0350 0.0927 0.031 Uiso 1 1 calc R . .
C16 C 0.53074(13) 0.0724(3) 0.07554(16) 0.0218(6) Uani 1 1 d U . .
C17 C 0.24263(15) 0.0043(3) -0.17804(18) 0.0325(8) Uani 1 1 d DU . .
C18 C 0.28502(14) 0.0882(3) -0.13825(17) 0.0242(7) Uani 1 1 d U A .
C19 C 0.31839(17) 0.1461(3) -0.17333(18) 0.0326(8) Uani 1 1 d U . .
H19 H 0.3132 0.1359 -0.2211 0.039 Uiso 1 1 calc R A .
C20 C 0.35946(15) 0.2190(3) -0.13787(17) 0.0253(7) Uani 1 1 d U A .
C21 C 0.39584(17) 0.2787(3) -0.17922(17) 0.0343(9) Uani 1 1 d DU . .
C22 C 0.46002(16) 0.4808(3) 0.11675(18) 0.0301(8) Uani 1 1 d U . .
C23 C 0.42194(13) 0.3826(3) 0.11675(16) 0.0211(6) Uani 1 1 d U . .
C24 C 0.42161(14) 0.3404(3) 0.17979(16) 0.0240(7) Uani 1 1 d U . .
H24 H 0.4488 0.3650 0.2202 0.029 Uiso 1 1 calc R . .
C25 C 0.38114(14) 0.2613(3) 0.18391(16) 0.0216(6) Uani 1 1 d U . .
C26 C 0.38159(18) 0.2175(3) 0.25453(18) 0.0333(8) 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
Tb1 O1 2.303(2) 7 ?
Tb1 O1 2.370(2) . ?
Tb1 O3 2.361(2) . ?
Tb1 O5 2.354(2) . ?
Tb1 O4 2.360(2) . ?
Tb1 O2 2.384(2) . ?
Tb1 N1 2.460(3) . ?
Tb1 N2 2.581(2) . ?
Tb1 Tb1 3.7709(8) 7 ?
S1 C10 1.730(3) . ?
S1 C16 1.731(3) . ?
F1 C17 1.322(5) . ?
F2 C17 1.277(5) . ?
F3 C17 1.353(5) . ?
F1' C17 1.408(9) . ?
F2' C17 1.332(8) . ?
F3' C17 1.299(9) . ?
F4 C21 1.333(6) . ?
F5 C21 1.346(6) . ?
F6 C21 1.273(6) . ?
F4' C21 1.321(8) . ?
F5' C21 1.310(7) . ?
F6' C21 1.368(7) . ?
F7 C22 1.313(4) . ?
F8 C22 1.332(5) . ?
F9 C22 1.309(4) . ?
F10 C26 1.317(5) . ?
F11 C26 1.315(5) . ?
F12 C26 1.323(5) . ?
O1 C2 1.351(4) . ?
O1 Tb1 2.303(2) 7 ?
O2 C18 1.244(4) . ?
O3 C20 1.245(4) . ?
O4 C23 1.254(4) . ?
O5 C25 1.244(4) . ?
N1 C9 1.332(4) . ?
N1 C1 1.356(4) . ?
N2 C10 1.308(4) . ?
N2 C11 1.395(4) . ?
C1 C2 1.433(4) . ?
C1 C6 1.422(4) . ?
C2 C3 1.374(4) . ?
C3 C4 1.403(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(5) . ?
C7 C8 1.358(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.406(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.460(4) . ?
C11 C16 1.395(4) . ?
C11 C12 1.402(5) . ?
C12 C13 1.380(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.370(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C17 C18 1.533(4) . ?
C18 C19 1.393(5) . ?
C19 C20 1.391(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.538(5) . ?
C22 C23 1.528(5) . ?
C23 C24 1.382(4) . ?
C24 C25 1.396(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.527(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
O1 Tb1 O1 72.41(8) 7 . ?
O1 Tb1 O3 84.89(8) 7 . ?
O1 Tb1 O3 136.65(8) . . ?
O1 Tb1 O5 106.14(8) 7 . ?
O1 Tb1 O5 77.32(8) . . ?
O3 Tb1 O5 145.60(7) . . ?
O1 Tb1 O4 83.88(8) 7 . ?
O1 Tb1 O4 132.95(8) . . ?
O3 Tb1 O4 78.15(8) . . ?
O5 Tb1 O4 71.02(8) . . ?
O1 Tb1 O2 90.21(8) 7 . ?
O1 Tb1 O2 73.34(8) . . ?
O3 Tb1 O2 70.25(8) . . ?
O5 Tb1 O2 140.08(8) . . ?
O4 Tb1 O2 148.24(8) . . ?
O1 Tb1 N1 139.94(8) 7 . ?
O1 Tb1 N1 67.74(8) . . ?
O3 Tb1 N1 122.19(8) . . ?
O5 Tb1 N1 69.26(8) . . ?
O4 Tb1 N1 127.26(8) . . ?
O2 Tb1 N1 74.85(8) . . ?
O1 Tb1 N2 155.36(8) 7 . ?
O1 Tb1 N2 132.23(8) . . ?
O3 Tb1 N2 75.59(8) . . ?
O5 Tb1 N2 83.11(8) . . ?
O4 Tb1 N2 77.57(8) . . ?
O2 Tb1 N2 97.05(8) . . ?
N1 Tb1 N2 64.60(8) . . ?
O1 Tb1 Tb1 36.80(5) 7 7 ?
O1 Tb1 Tb1 35.61(5) . 7 ?
O3 Tb1 Tb1 113.74(6) . 7 ?
O5 Tb1 Tb1 91.82(6) . 7 ?
O4 Tb1 Tb1 111.29(6) . 7 ?
O2 Tb1 Tb1 79.75(6) . 7 ?
N1 Tb1 Tb1 103.26(6) . 7 ?
N2 Tb1 Tb1 167.84(6) . 7 ?
C10 S1 C16 89.07(15) . . ?
C2 O1 Tb1 132.23(18) . 7 ?
C2 O1 Tb1 119.97(18) . . ?
Tb1 O1 Tb1 107.59(8) 7 . ?
C18 O2 Tb1 136.2(2) . . ?
C20 O3 Tb1 136.8(2) . . ?
C23 O4 Tb1 135.4(2) . . ?
C25 O5 Tb1 134.6(2) . . ?
C9 N1 C1 119.3(3) . . ?
C9 N1 Tb1 123.8(2) . . ?
C1 N1 Tb1 116.80(19) . . ?
C10 N2 C11 110.4(3) . . ?
C10 N2 Tb1 115.64(19) . . ?
C11 N2 Tb1 133.9(2) . . ?
N1 C1 C2 117.5(3) . . ?
N1 C1 C6 121.4(3) . . ?
C2 C1 C6 121.1(3) . . ?
O1 C2 C3 124.9(3) . . ?
O1 C2 C1 118.0(3) . . ?
C3 C2 C1 117.2(3) . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 122.0(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 119.1(3) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C7 123.6(3) . . ?
C5 C6 C1 119.0(3) . . ?
C7 C6 C1 117.3(3) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 118.8(3) . . ?
C7 C8 H8 120.6 . . ?
C9 C8 H8 120.6 . . ?
N1 C9 C8 122.6(3) . . ?
N1 C9 C10 113.7(3) . . ?
C8 C9 C10 123.7(3) . . ?
N2 C10 C9 122.3(3) . . ?
N2 C10 S1 116.1(2) . . ?
C9 C10 S1 121.6(2) . . ?
N2 C11 C16 114.4(3) . . ?
N2 C11 C12 126.0(3) . . ?
C16 C11 C12 119.6(3) . . ?
C13 C12 C11 118.2(3) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 121.3(3) . . ?
C12 C13 H13 119.3 . . ?
C14 C13 H13 119.3 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 117.7(3) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C15 C16 C11 122.1(3) . . ?
C15 C16 S1 127.8(3) . . ?
C11 C16 S1 110.0(2) . . ?
F2 C17 F3' 123.1(9) . . ?
F2 C17 F2' 57.4(7) . . ?
F3' C17 F2' 119.6(11) . . ?
F2 C17 F1 109.6(4) . . ?
F3' C17 F1 26.6(8) . . ?
F2' C17 F1 135.5(6) . . ?
F2 C17 F3 108.4(4) . . ?
F3' C17 F3 77.5(9) . . ?
F2' C17 F3 54.3(8) . . ?
F1 C17 F3 103.7(4) . . ?
F2 C17 F1' 38.2(6) . . ?
F3' C17 F1' 97.1(10) . . ?
F2' C17 F1' 93.8(9) . . ?
F1 C17 F1' 75.5(7) . . ?
F3 C17 F1' 134.4(6) . . ?
F2 C17 C18 112.0(3) . . ?
F3' C17 C18 116.9(9) . . ?
F2' C17 C18 114.4(6) . . ?
F1 C17 C18 109.8(3) . . ?
F3 C17 C18 113.1(3) . . ?
F1' C17 C18 109.6(6) . . ?
O2 C18 C19 127.7(3) . . ?
O2 C18 C17 114.2(3) . . ?
C19 C18 C17 118.1(3) . . ?
C18 C19 C20 119.5(3) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
O3 C20 C19 127.8(3) . . ?
O3 C20 C21 115.2(3) . . ?
C19 C20 C21 117.0(3) . . ?
F6 C21 F5' 73.6(6) . . ?
F6 C21 F4' 122.0(7) . . ?
F5' C21 F4' 108.9(7) . . ?
F6 C21 F4 113.5(7) . . ?
F5' C21 F4 128.1(6) . . ?
F4' C21 F4 21.7(7) . . ?
F6 C21 F5 108.7(6) . . ?
F5' C21 F5 36.6(6) . . ?
F4' C21 F5 81.8(7) . . ?
F4 C21 F5 103.5(4) . . ?
F6 C21 F6' 31.1(6) . . ?
F5' C21 F6' 102.4(6) . . ?
F4' C21 F6' 101.6(7) . . ?
F4 C21 F6' 86.5(5) . . ?
F5 C21 F6' 133.0(5) . . ?
F6 C21 C20 112.3(4) . . ?
F5' C21 C20 113.8(5) . . ?
F4' C21 C20 117.7(7) . . ?
F4 C21 C20 110.0(4) . . ?
F5 C21 C20 108.4(4) . . ?
F6' C21 C20 110.8(4) . . ?
F9 C22 F7 108.4(3) . . ?
F9 C22 F8 107.0(4) . . ?
F7 C22 F8 104.9(3) . . ?
F9 C22 C23 112.7(3) . . ?
F7 C22 C23 113.1(3) . . ?
F8 C22 C23 110.2(3) . . ?
O4 C23 C24 127.7(3) . . ?
O4 C23 C22 115.2(3) . . ?
C24 C23 C22 117.1(3) . . ?
C23 C24 C25 119.7(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
O5 C25 C24 127.7(3) . . ?
O5 C25 C26 114.1(3) . . ?
C24 C25 C26 118.3(3) . . ?
F11 C26 F10 106.8(4) . . ?
F11 C26 F12 105.7(3) . . ?
F10 C26 F12 108.6(4) . . ?
F11 C26 C25 111.2(3) . . ?
F10 C26 C25 114.0(3) . . ?
F12 C26 C25 110.0(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Tb1 O1 C2 175.3(3) 7 . . . ?
O3 Tb1 O1 C2 113.5(2) . . . . ?
O5 Tb1 O1 C2 -73.0(2) . . . . ?
O4 Tb1 O1 C2 -121.3(2) . . . . ?
O2 Tb1 O1 C2 79.6(2) . . . . ?
N1 Tb1 O1 C2 -0.4(2) . . . . ?
N2 Tb1 O1 C2 -4.7(2) . . . . ?
Tb1 Tb1 O1 C2 175.3(3) 7 . . . ?
O1 Tb1 O1 Tb1 0.0 7 . . 7 ?
O3 Tb1 O1 Tb1 -61.85(14) . . . 7 ?
O5 Tb1 O1 Tb1 111.73(10) . . . 7 ?
O4 Tb1 O1 Tb1 63.40(13) . . . 7 ?
O2 Tb1 O1 Tb1 -95.67(10) . . . 7 ?
N1 Tb1 O1 Tb1 -175.74(11) . . . 7 ?
N2 Tb1 O1 Tb1 179.99(8) . . . 7 ?
O1 Tb1 O2 C18 71.8(3) 7 . . . ?
O1 Tb1 O2 C18 143.4(3) . . . . ?
O3 Tb1 O2 C18 -12.7(3) . . . . ?
O5 Tb1 O2 C18 -172.2(3) . . . . ?
O4 Tb1 O2 C18 -6.8(4) . . . . ?
N1 Tb1 O2 C18 -145.8(3) . . . . ?
N2 Tb1 O2 C18 -84.6(3) . . . . ?
Tb1 Tb1 O2 C18 107.3(3) 7 . . . ?
O1 Tb1 O3 C20 -78.6(3) 7 . . . ?
O1 Tb1 O3 C20 -21.0(4) . . . . ?
O5 Tb1 O3 C20 170.1(3) . . . . ?
O4 Tb1 O3 C20 -163.4(3) . . . . ?
O2 Tb1 O3 C20 13.5(3) . . . . ?
N1 Tb1 O3 C20 69.8(3) . . . . ?
N2 Tb1 O3 C20 116.6(3) . . . . ?
Tb1 Tb1 O3 C20 -55.2(3) 7 . . . ?
O1 Tb1 O4 C23 123.6(3) 7 . . . ?
O1 Tb1 O4 C23 64.6(3) . . . . ?
O3 Tb1 O4 C23 -150.3(3) . . . . ?
O5 Tb1 O4 C23 14.2(3) . . . . ?
O2 Tb1 O4 C23 -155.9(3) . . . . ?
N1 Tb1 O4 C23 -28.7(3) . . . . ?
N2 Tb1 O4 C23 -72.7(3) . . . . ?
Tb1 Tb1 O4 C23 98.6(3) 7 . . . ?
O1 Tb1 O5 C25 -99.2(3) 7 . . . ?
O1 Tb1 O5 C25 -166.4(3) . . . . ?
O3 Tb1 O5 C25 5.8(4) . . . . ?
O4 Tb1 O5 C25 -21.7(3) . . . . ?
O2 Tb1 O5 C25 150.2(3) . . . . ?
N1 Tb1 O5 C25 122.9(3) . . . . ?
N2 Tb1 O5 C25 57.5(3) . . . . ?
Tb1 Tb1 O5 C25 -133.6(3) 7 . . . ?
O1 Tb1 N1 C9 178.5(2) 7 . . . ?
O1 Tb1 N1 C9 -175.2(3) . . . . ?
O3 Tb1 N1 C9 52.7(3) . . . . ?
O5 Tb1 N1 C9 -90.8(2) . . . . ?
O4 Tb1 N1 C9 -47.3(3) . . . . ?
O2 Tb1 N1 C9 107.0(2) . . . . ?
N2 Tb1 N1 C9 1.3(2) . . . . ?
Tb1 Tb1 N1 C9 -177.7(2) 7 . . . ?
O1 Tb1 N1 C1 -5.6(3) 7 . . . ?
O1 Tb1 N1 C1 0.7(2) . . . . ?
O3 Tb1 N1 C1 -131.4(2) . . . . ?
O5 Tb1 N1 C1 85.0(2) . . . . ?
O4 Tb1 N1 C1 128.5(2) . . . . ?
O2 Tb1 N1 C1 -77.2(2) . . . . ?
N2 Tb1 N1 C1 177.2(2) . . . . ?
Tb1 Tb1 N1 C1 -1.9(2) 7 . . . ?
O1 Tb1 N2 C10 -177.6(2) 7 . . . ?
O1 Tb1 N2 C10 2.4(3) . . . . ?
O3 Tb1 N2 C10 -138.9(2) . . . . ?
O5 Tb1 N2 C10 68.3(2) . . . . ?
O4 Tb1 N2 C10 140.3(2) . . . . ?
O2 Tb1 N2 C10 -71.5(2) . . . . ?
N1 Tb1 N2 C10 -2.0(2) . . . . ?
Tb1 Tb1 N2 C10 2.4(4) 7 . . . ?
O1 Tb1 N2 C11 4.3(4) 7 . . . ?
O1 Tb1 N2 C11 -175.7(2) . . . . ?
O3 Tb1 N2 C11 43.0(3) . . . . ?
O5 Tb1 N2 C11 -109.8(3) . . . . ?
O4 Tb1 N2 C11 -37.7(3) . . . . ?
O2 Tb1 N2 C11 110.5(3) . . . . ?
N1 Tb1 N2 C11 180.0(3) . . . . ?
Tb1 Tb1 N2 C11 -175.63(18) 7 . . . ?
C9 N1 C1 C2 175.2(3) . . . . ?
Tb1 N1 C1 C2 -0.9(4) . . . . ?
C9 N1 C1 C6 -3.1(4) . . . . ?
Tb1 N1 C1 C6 -179.1(2) . . . . ?
Tb1 O1 C2 C3 -7.4(5) 7 . . . ?
Tb1 O1 C2 C3 178.7(2) . . . . ?
Tb1 O1 C2 C1 174.1(2) 7 . . . ?
Tb1 O1 C2 C1 0.2(4) . . . . ?
N1 C1 C2 O1 0.5(4) . . . . ?
C6 C1 C2 O1 178.7(3) . . . . ?
N1 C1 C2 C3 -178.1(3) . . . . ?
C6 C1 C2 C3 0.2(4) . . . . ?
O1 C2 C3 C4 -178.3(3) . . . . ?
C1 C2 C3 C4 0.2(5) . . . . ?
C2 C3 C4 C5 -0.8(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C7 177.5(3) . . . . ?
C4 C5 C6 C1 -0.6(5) . . . . ?
N1 C1 C6 C5 178.2(3) . . . . ?
C2 C1 C6 C5 0.0(5) . . . . ?
N1 C1 C6 C7 0.1(5) . . . . ?
C2 C1 C6 C7 -178.2(3) . . . . ?
C5 C6 C7 C8 -176.0(3) . . . . ?
C1 C6 C7 C8 2.1(5) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C1 N1 C9 C8 4.1(5) . . . . ?
Tb1 N1 C9 C8 179.8(2) . . . . ?
C1 N1 C9 C10 -176.3(3) . . . . ?
Tb1 N1 C9 C10 -0.6(4) . . . . ?
C7 C8 C9 N1 -2.0(5) . . . . ?
C7 C8 C9 C10 178.5(3) . . . . ?
C11 N2 C10 C9 -178.8(3) . . . . ?
Tb1 N2 C10 C9 2.7(4) . . . . ?
C11 N2 C10 S1 1.4(3) . . . . ?
Tb1 N2 C10 S1 -177.12(13) . . . . ?
N1 C9 C10 N2 -1.5(4) . . . . ?
C8 C9 C10 N2 178.0(3) . . . . ?
N1 C9 C10 S1 178.3(2) . . . . ?
C8 C9 C10 S1 -2.2(4) . . . . ?
C16 S1 C10 N2 -1.6(3) . . . . ?
C16 S1 C10 C9 178.6(3) . . . . ?
C10 N2 C11 C16 -0.4(4) . . . . ?
Tb1 N2 C11 C16 177.8(2) . . . . ?
C10 N2 C11 C12 178.3(3) . . . . ?
Tb1 N2 C11 C12 -3.5(5) . . . . ?
N2 C11 C12 C13 -177.8(3) . . . . ?
C16 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 -0.2(5) . . . . ?
C13 C14 C15 C16 -0.1(5) . . . . ?
C14 C15 C16 C11 0.7(5) . . . . ?
C14 C15 C16 S1 178.9(3) . . . . ?
N2 C11 C16 C15 177.7(3) . . . . ?
C12 C11 C16 C15 -1.1(5) . . . . ?
N2 C11 C16 S1 -0.8(3) . . . . ?
C12 C11 C16 S1 -179.5(2) . . . . ?
C10 S1 C16 C15 -177.1(3) . . . . ?
C10 S1 C16 C11 1.2(2) . . . . ?
Tb1 O2 C18 C19 9.4(5) . . . . ?
Tb1 O2 C18 C17 -172.4(2) . . . . ?
F2 C17 C18 O2 68.0(5) . . . . ?
F3' C17 C18 O2 -82.0(11) . . . . ?
F2' C17 C18 O2 130.9(9) . . . . ?
F1 C17 C18 O2 -54.0(5) . . . . ?
F3 C17 C18 O2 -169.3(3) . . . . ?
F1' C17 C18 O2 27.1(9) . . . . ?
F2 C17 C18 C19 -113.6(5) . . . . ?
F3' C17 C18 C19 96.4(11) . . . . ?
F2' C17 C18 C19 -50.7(10) . . . . ?
F1 C17 C18 C19 124.4(4) . . . . ?
F3 C17 C18 C19 9.1(5) . . . . ?
F1' C17 C18 C19 -154.5(8) . . . . ?
O2 C18 C19 C20 1.4(6) . . . . ?
C17 C18 C19 C20 -176.7(3) . . . . ?
Tb1 O3 C20 C19 -11.0(6) . . . . ?
Tb1 O3 C20 C21 169.5(2) . . . . ?
C18 C19 C20 O3 -0.8(6) . . . . ?
C18 C19 C20 C21 178.7(3) . . . . ?
O3 C20 C21 F6 2.4(9) . . . . ?
C19 C20 C21 F6 -177.2(9) . . . . ?
O3 C20 C21 F5' -78.8(10) . . . . ?
C19 C20 C21 F5' 101.6(9) . . . . ?
O3 C20 C21 F4' 152.0(9) . . . . ?
C19 C20 C21 F4' -27.5(10) . . . . ?
O3 C20 C21 F4 129.8(5) . . . . ?
C19 C20 C21 F4 -49.8(6) . . . . ?
O3 C20 C21 F5 -117.8(5) . . . . ?
C19 C20 C21 F5 62.7(6) . . . . ?
O3 C20 C21 F6' 35.9(6) . . . . ?
C19 C20 C21 F6' -143.7(6) . . . . ?
Tb1 O4 C23 C24 -5.0(5) . . . . ?
Tb1 O4 C23 C22 177.3(2) . . . . ?
F9 C22 C23 O4 -152.0(4) . . . . ?
F7 C22 C23 O4 -28.5(4) . . . . ?
F8 C22 C23 O4 88.6(4) . . . . ?
F9 C22 C23 C24 30.1(5) . . . . ?
F7 C22 C23 C24 153.6(3) . . . . ?
F8 C22 C23 C24 -89.4(4) . . . . ?
O4 C23 C24 C25 -7.5(5) . . . . ?
C22 C23 C24 C25 170.1(3) . . . . ?
Tb1 O5 C25 C24 20.6(5) . . . . ?
Tb1 O5 C25 C26 -160.3(2) . . . . ?
C23 C24 C25 O5 -0.2(6) . . . . ?
C23 C24 C25 C26 -179.3(3) . . . . ?
O5 C25 C26 F11 -54.8(4) . . . . ?
C24 C25 C26 F11 124.4(4) . . . . ?
O5 C25 C26 F10 -175.7(3) . . . . ?
C24 C25 C26 F10 3.5(5) . . . . ?
O5 C25 C26 F12 62.0(4) . . . . ?
C24 C25 C26 F12 -118.8(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.92
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.305
_refine_diff_density_min         -1.318
_refine_diff_density_rms         0.119
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1404079'
_audit_update_record             
;
2015-09-10 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
#=============================================================
#=============================================================  

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H11 Dy F12 N2 O5 S'
_chemical_formula_weight         853.93

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.555(5)
_cell_length_b                   12.633(3)
_cell_length_c                   20.210(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.17(3)
_cell_angle_gamma                90.00
_cell_volume                     5804(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8702
_cell_measurement_theta_min      1.7915
_cell_measurement_theta_max      27.8904

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.954
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3288
_exptl_absorpt_coefficient_mu    2.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6078
_exptl_absorpt_correction_T_max  0.7326
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            22000
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0397
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.91
_reflns_number_total             6880
_reflns_number_gt                5834
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 The two -CF3 groups in one of the hfac ligands display rotational disorder 
 about C-C bound (C17-C18 for -C17F1F2F3, C20-C21 for -C21F4F5F6), with 
 occupation of 0.799, 0.201 (-C17F1F2F3) and 0.575, 0.425 (-C21F4F5F6) respectively. 
;


_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)+(0.0434P)²+4.4924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6880
_refine_ls_number_parameters     484
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0346
_refine_ls_wR_factor_ref         0.0787
_refine_ls_wR_factor_gt          0.0743
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.129
_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 0.329232(7) 0.208294(12) 0.016657(8) 0.01562(6) Uani 1 1 d . . .
S1 S 0.50068(4) -0.03359(7) 0.10798(5) 0.02365(19) Uani 1 1 d . . .
F1 F 0.25518(19) -0.0902(3) -0.1471(2) 0.0438(12) Uani 0.799(10) 1 d PDU A 1
F2 F 0.18892(16) 0.0263(4) -0.1820(4) 0.078(2) Uani 0.799(10) 1 d PDU A 1
F3 F 0.2487(3) -0.0136(4) -0.24113(17) 0.0588(17) Uani 0.799(10) 1 d PDU A 1
F1' F 0.1974(6) -0.0143(15) -0.1433(7) 0.050(5) Uani 0.201(10) 1 d PDU A 2
F2' F 0.2104(7) 0.0342(12) -0.2381(5) 0.047(5) Uani 0.201(10) 1 d PDU A 2
F3' F 0.2623(8) -0.0903(10) -0.1814(11) 0.069(6) Uani 0.201(10) 1 d PDU A 2
F4 F 0.4232(5) 0.2162(7) -0.2099(5) 0.040(3) Uani 0.425(10) 1 d PDU A 1
F5 F 0.3553(4) 0.3314(6) -0.2307(4) 0.037(2) Uani 0.425(10) 1 d PDU A 1
F6 F 0.4277(5) 0.3522(8) -0.1442(4) 0.0559(19) Uani 0.425(10) 1 d PDU A 1
F4' F 0.4084(4) 0.2187(8) -0.2274(5) 0.068(3) Uani 0.575(10) 1 d PDU A 2
F5' F 0.3713(4) 0.3645(7) -0.2063(6) 0.093(3) Uani 0.575(10) 1 d PDU A 2
F6' F 0.4493(3) 0.3042(7) -0.1379(3) 0.0559(19) Uani 0.575(10) 1 d PDU A 2
F7 F 0.4825(6) 0.4853(12) 0.0633(4) 0.0378(18) Uani 0.60(2) 1 d PDU B 1
F8 F 0.4244(5) 0.5658(7) 0.1120(7) 0.049(2) Uani 0.60(2) 1 d PDU B 1
F9 F 0.5028(5) 0.4921(11) 0.1741(5) 0.062(3) Uani 0.60(2) 1 d PDU B 1
F7' F 0.4691(9) 0.496(2) 0.0542(5) 0.0378(18) Uani 0.40(2) 1 d PD B 2
F8' F 0.4386(7) 0.5675(10) 0.1350(9) 0.049(2) Uani 0.40(2) 1 d PD B 2
F9' F 0.5138(5) 0.4629(14) 0.1593(8) 0.062(3) Uani 0.40(2) 1 d PD B 2
F10 F 0.41814(18) 0.2648(3) 0.30526(13) 0.0707(12) Uani 1 1 d . B .
F11 F 0.32816(17) 0.2274(3) 0.26570(16) 0.0677(10) Uani 1 1 d . B .
F12 F 0.39175(18) 0.1153(2) 0.25684(14) 0.0649(10) Uani 1 1 d . B .
O1 O 0.23597(10) 0.15987(19) 0.03028(12) 0.0180(5) Uani 1 1 d . . .
O2 O 0.28639(11) 0.0935(2) -0.07566(13) 0.0230(5) Uani 1 1 d . . .
O3 O 0.37052(11) 0.2416(2) -0.07552(12) 0.0219(5) Uani 1 1 d . . .
O4 O 0.39278(11) 0.35071(19) 0.05833(12) 0.0207(5) Uani 1 1 d . . .
O5 O 0.34196(12) 0.22172(19) 0.13514(13) 0.0220(5) Uani 1 1 d . . .
N1 N 0.33049(13) 0.0321(2) 0.06770(14) 0.0190(6) Uani 1 1 d . . .
N2 N 0.43060(13) 0.1181(2) 0.05128(14) 0.0174(6) Uani 1 1 d . . .
C1 C 0.27908(16) -0.0034(3) 0.07758(17) 0.0189(7) Uani 1 1 d . . .
C2 C 0.22893(16) 0.0644(3) 0.05743(17) 0.0192(7) Uani 1 1 d . . .
C3 C 0.17704(16) 0.0292(3) 0.06907(17) 0.0214(7) Uani 1 1 d . . .
H3 H 0.1430 0.0727 0.0564 0.026 Uiso 1 1 calc R . .
C4 C 0.17347(17) -0.0703(3) 0.09938(19) 0.0257(8) Uani 1 1 d . . .
H4 H 0.1371 -0.0918 0.1070 0.031 Uiso 1 1 calc R . .
C5 C 0.22067(18) -0.1364(3) 0.11802(19) 0.0257(8) Uani 1 1 d . . .
H5 H 0.2170 -0.2034 0.1378 0.031 Uiso 1 1 calc R . .
C6 C 0.27498(17) -0.1044(3) 0.10775(18) 0.0230(8) Uani 1 1 d . . .
C7 C 0.32713(19) -0.1649(3) 0.12772(19) 0.0272(8) Uani 1 1 d . . .
H7 H 0.3261 -0.2333 0.1469 0.033 Uiso 1 1 calc R . .
C8 C 0.37880(17) -0.1260(3) 0.11973(19) 0.0252(8) Uani 1 1 d . . .
H8 H 0.4140 -0.1661 0.1339 0.030 Uiso 1 1 calc R . .
C9 C 0.37904(16) -0.0252(3) 0.09012(17) 0.0205(7) Uani 1 1 d . . .
C10 C 0.43217(16) 0.0251(3) 0.08077(17) 0.0196(7) Uani 1 1 d . . .
C11 C 0.48688(15) 0.1477(3) 0.04710(17) 0.0189(7) Uani 1 1 d . . .
C12 C 0.50179(17) 0.2397(3) 0.01729(18) 0.0209(7) Uani 1 1 d . . .
H12 H 0.4728 0.2913 -0.0018 0.025 Uiso 1 1 calc R . .
C13 C 0.55938(17) 0.2539(3) 0.01621(19) 0.0252(8) Uani 1 1 d . . .
H13 H 0.5701 0.3165 -0.0036 0.030 Uiso 1 1 calc R . .
C14 C 0.60290(17) 0.1778(3) 0.04370(19) 0.0265(8) Uani 1 1 d . . .
H14 H 0.6422 0.1893 0.0413 0.032 Uiso 1 1 calc R . .
C15 C 0.58932(16) 0.0876(3) 0.07374(19) 0.0250(8) Uani 1 1 d . . .
H15 H 0.6186 0.0365 0.0929 0.030 Uiso 1 1 calc R . .
C16 C 0.53083(17) 0.0731(3) 0.07520(18) 0.0222(7) Uani 1 1 d . . .
C17 C 0.24237(17) 0.0035(3) -0.17676(19) 0.0316(9) Uani 1 1 d D . .
C18 C 0.28502(17) 0.0878(3) -0.13775(19) 0.0247(8) Uani 1 1 d . A .
C19 C 0.3181(2) 0.1453(3) -0.1729(2) 0.0327(10) Uani 1 1 d . . .
H19 H 0.3128 0.1347 -0.2207 0.039 Uiso 1 1 calc R A .
C20 C 0.35902(19) 0.2184(3) -0.1376(2) 0.0258(8) Uani 1 1 d . A .
C21 C 0.39490(19) 0.2786(3) -0.17888(19) 0.0326(10) Uani 1 1 d D . .
C22 C 0.45994(17) 0.4787(3) 0.11651(18) 0.0306(9) Uani 1 1 d D . .
C23 C 0.42161(15) 0.3815(3) 0.11630(18) 0.0212(7) Uani 1 1 d . B .
C24 C 0.42103(17) 0.3397(3) 0.17969(18) 0.0244(8) Uani 1 1 d . . .
H24 H 0.4482 0.3643 0.2202 0.029 Uiso 1 1 calc R B .
C25 C 0.38015(16) 0.2614(3) 0.18350(18) 0.0215(7) Uani 1 1 d . B .
C26 C 0.3804(2) 0.2178(4) 0.2540(2) 0.0342(10) 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 O1 2.296(2) 7 ?
Dy1 O5 2.340(2) . ?
Dy1 O4 2.351(2) . ?
Dy1 O3 2.354(3) . ?
Dy1 O1 2.365(2) . ?
Dy1 O2 2.370(3) . ?
Dy1 N1 2.450(3) . ?
Dy1 N2 2.572(3) . ?
Dy1 Dy1 3.7657(8) 7 ?
S1 C10 1.730(4) . ?
S1 C16 1.734(4) . ?
F1 C17 1.326(5) . ?
F2 C17 1.269(5) . ?
F3 C17 1.365(5) . ?
F1' C17 1.416(8) . ?
F2' C17 1.329(8) . ?
F3' C17 1.287(9) . ?
F4 C21 1.295(7) . ?
F5 C21 1.378(7) . ?
F6 C21 1.293(7) . ?
F4' C21 1.341(7) . ?
F5' C21 1.278(6) . ?
F6' C21 1.370(6) . ?
F7 C22 1.321(7) . ?
F8 C22 1.372(7) . ?
F9 C22 1.337(6) . ?
F7' C22 1.349(9) . ?
F8' C22 1.323(8) . ?
F9' C22 1.351(8) . ?
F10 C26 1.317(5) . ?
F11 C26 1.319(6) . ?
F12 C26 1.321(5) . ?
O1 C2 1.353(4) . ?
O1 Dy1 2.296(2) 7 ?
O2 C18 1.249(4) . ?
O3 C20 1.247(4) . ?
O4 C23 1.253(4) . ?
O5 C25 1.247(4) . ?
N1 C9 1.329(5) . ?
N1 C1 1.354(5) . ?
N2 C10 1.314(5) . ?
N2 C11 1.401(4) . ?
C1 C6 1.429(5) . ?
C1 C2 1.429(5) . ?
C2 C3 1.378(5) . ?
C3 C4 1.410(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.362(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.413(5) . ?
C7 C8 1.361(6) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.460(5) . ?
C11 C12 1.396(5) . ?
C11 C16 1.405(5) . ?
C12 C13 1.374(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.409(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.368(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.533(5) . ?
C18 C19 1.389(6) . ?
C19 C20 1.389(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.535(6) . ?
C22 C23 1.523(5) . ?
C23 C24 1.389(5) . ?
C24 C25 1.397(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.525(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
O1 Dy1 O5 105.25(9) 7 . ?
O1 Dy1 O4 83.53(9) 7 . ?
O5 Dy1 O4 71.27(9) . . ?
O1 Dy1 O3 85.03(9) 7 . ?
O5 Dy1 O3 145.88(9) . . ?
O4 Dy1 O3 77.90(9) . . ?
O1 Dy1 O1 72.20(9) 7 . ?
O5 Dy1 O1 76.93(9) . . ?
O4 Dy1 O1 132.85(9) . . ?
O3 Dy1 O1 136.65(8) . . ?
O1 Dy1 O2 91.00(9) 7 . ?
O5 Dy1 O2 139.82(9) . . ?
O4 Dy1 O2 148.24(9) . . ?
O3 Dy1 O2 70.46(9) . . ?
O1 Dy1 O2 73.51(9) . . ?
O1 Dy1 N1 140.01(9) 7 . ?
O5 Dy1 N1 69.57(9) . . ?
O4 Dy1 N1 127.44(9) . . ?
O3 Dy1 N1 122.26(10) . . ?
O1 Dy1 N1 67.99(9) . . ?
O2 Dy1 N1 74.42(9) . . ?
O1 Dy1 N2 155.08(9) 7 . ?
O5 Dy1 N2 83.83(9) . . ?
O4 Dy1 N2 77.45(9) . . ?
O3 Dy1 N2 75.42(9) . . ?
O1 Dy1 N2 132.72(9) . . ?
O2 Dy1 N2 96.72(9) . . ?
N1 Dy1 N2 64.85(10) . . ?
O1 Dy1 Dy1 36.72(6) 7 7 ?
O5 Dy1 Dy1 91.04(7) . 7 ?
O4 Dy1 Dy1 111.00(7) . 7 ?
O3 Dy1 Dy1 113.82(7) . 7 ?
O1 Dy1 Dy1 35.48(6) . 7 ?
O2 Dy1 Dy1 80.35(7) . 7 ?
N1 Dy1 Dy1 103.40(7) . 7 ?
N2 Dy1 Dy1 168.20(6) . 7 ?
C10 S1 C16 89.22(18) . . ?
C2 O1 Dy1 132.4(2) . 7 ?
C2 O1 Dy1 119.6(2) . . ?
Dy1 O1 Dy1 107.80(9) 7 . ?
C18 O2 Dy1 136.1(2) . . ?
C20 O3 Dy1 136.7(3) . . ?
C23 O4 Dy1 135.3(2) . . ?
C25 O5 Dy1 134.7(2) . . ?
C9 N1 C1 119.5(3) . . ?
C9 N1 Dy1 123.6(2) . . ?
C1 N1 Dy1 116.7(2) . . ?
C10 N2 C11 110.6(3) . . ?
C10 N2 Dy1 115.7(2) . . ?
C11 N2 Dy1 133.7(2) . . ?
N1 C1 C6 121.4(3) . . ?
N1 C1 C2 117.6(3) . . ?
C6 C1 C2 120.9(3) . . ?
O1 C2 C3 124.4(3) . . ?
O1 C2 C1 118.0(3) . . ?
C3 C2 C1 117.5(3) . . ?
C2 C3 C4 121.2(4) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 122.0(4) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C5 C6 C7 124.0(3) . . ?
C5 C6 C1 119.0(4) . . ?
C7 C6 C1 117.0(4) . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 118.7(4) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N1 C9 C8 122.6(4) . . ?
N1 C9 C10 114.1(3) . . ?
C8 C9 C10 123.3(3) . . ?
N2 C10 C9 121.7(3) . . ?
N2 C10 S1 116.2(3) . . ?
C9 C10 S1 122.1(3) . . ?
C12 C11 N2 126.7(3) . . ?
C12 C11 C16 119.4(3) . . ?
N2 C11 C16 113.9(3) . . ?
C13 C12 C11 118.5(4) . . ?
C13 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C12 C13 C14 121.6(4) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 120.9(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 117.7(4) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C15 C16 C11 122.0(4) . . ?
C15 C16 S1 127.9(3) . . ?
C11 C16 S1 110.1(3) . . ?
F2 C17 F3' 125.1(9) . . ?
F2 C17 F1 110.1(4) . . ?
F3' C17 F1 33.5(8) . . ?
F2 C17 F2' 63.1(7) . . ?
F3' C17 F2' 109.2(7) . . ?
F1 C17 F2' 133.5(7) . . ?
F2 C17 F3 108.0(4) . . ?
F3' C17 F3 69.6(9) . . ?
F1 C17 F3 102.7(3) . . ?
F2' C17 F3 48.2(8) . . ?
F2 C17 F1' 39.3(6) . . ?
F3' C17 F1' 102.7(7) . . ?
F1 C17 F1' 75.6(7) . . ?
F2' C17 F1' 100.4(6) . . ?
F3 C17 F1' 135.4(7) . . ?
F2 C17 C18 112.8(4) . . ?
F3' C17 C18 118.4(9) . . ?
F1 C17 C18 110.3(3) . . ?
F2' C17 C18 114.3(6) . . ?
F3 C17 C18 112.3(4) . . ?
F1' C17 C18 109.7(7) . . ?
O2 C18 C19 127.8(3) . . ?
O2 C18 C17 113.4(3) . . ?
C19 C18 C17 118.7(3) . . ?
C18 C19 C20 119.4(4) . . ?
C18 C19 H19 120.3 . . ?
C20 C19 H19 120.3 . . ?
O3 C20 C19 127.7(4) . . ?
O3 C20 C21 115.1(3) . . ?
C19 C20 C21 117.1(3) . . ?
F5' C21 F6 75.8(5) . . ?
F5' C21 F4 121.9(7) . . ?
F6 C21 F4 112.9(6) . . ?
F5' C21 F4' 108.8(6) . . ?
F6 C21 F4' 125.4(8) . . ?
F4 C21 F4' 18.6(6) . . ?
F5' C21 F6' 107.1(5) . . ?
F6 C21 F6' 33.9(4) . . ?
F4 C21 F6' 85.2(6) . . ?
F4' C21 F6' 102.2(5) . . ?
F5' C21 F5 29.3(6) . . ?
F6 C21 F5 104.7(5) . . ?
F4 C21 F5 105.0(5) . . ?
F4' C21 F5 87.8(6) . . ?
F6' C21 F5 133.2(5) . . ?
F5' C21 C20 114.6(5) . . ?
F6 C21 C20 113.5(5) . . ?
F4 C21 C20 112.9(6) . . ?
F4' C21 C20 112.8(6) . . ?
F6' C21 C20 110.5(4) . . ?
F5 C21 C20 107.0(5) . . ?
F7 C22 F8' 116.1(13) . . ?
F7 C22 F9 109.1(6) . . ?
F8' C22 F9 84.4(7) . . ?
F7 C22 F7' 14.9(11) . . ?
F8' C22 F7' 107.1(8) . . ?
F9 C22 F7' 121.5(13) . . ?
F7 C22 F9' 91.1(10) . . ?
F8' C22 F9' 107.9(7) . . ?
F9 C22 F9' 24.8(8) . . ?
F7' C22 F9' 105.5(7) . . ?
F7 C22 F8 105.3(5) . . ?
F8' C22 F8 21.2(7) . . ?
F9 C22 F8 105.4(5) . . ?
F7' C22 F8 93.1(11) . . ?
F9' C22 F8 128.0(7) . . ?
F7 C22 C23 114.4(8) . . ?
F8' C22 C23 114.6(9) . . ?
F9 C22 C23 114.6(6) . . ?
F7' C22 C23 111.4(11) . . ?
F9' C22 C23 109.9(8) . . ?
F8 C22 C23 107.2(6) . . ?
O4 C23 C24 127.7(3) . . ?
O4 C23 C22 115.4(3) . . ?
C24 C23 C22 116.9(3) . . ?
C23 C24 C25 119.6(3) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
O5 C25 C24 127.4(3) . . ?
O5 C25 C26 114.4(3) . . ?
C24 C25 C26 118.2(3) . . ?
F10 C26 F11 106.7(4) . . ?
F10 C26 F12 108.7(4) . . ?
F11 C26 F12 105.6(4) . . ?
F10 C26 C25 114.2(4) . . ?
F11 C26 C25 111.0(4) . . ?
F12 C26 C25 110.3(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Dy1 O1 C2 175.6(3) 7 . . . ?
O5 Dy1 O1 C2 -73.4(2) . . . . ?
O4 Dy1 O1 C2 -121.7(2) . . . . ?
O3 Dy1 O1 C2 113.8(2) . . . . ?
O2 Dy1 O1 C2 79.1(2) . . . . ?
N1 Dy1 O1 C2 -0.4(2) . . . . ?
N2 Dy1 O1 C2 -4.8(3) . . . . ?
Dy1 Dy1 O1 C2 175.6(3) 7 . . . ?
O1 Dy1 O1 Dy1 0.0 7 . . 7 ?
O5 Dy1 O1 Dy1 110.98(11) . . . 7 ?
O4 Dy1 O1 Dy1 62.66(14) . . . 7 ?
O3 Dy1 O1 Dy1 -61.81(16) . . . 7 ?
O2 Dy1 O1 Dy1 -96.56(11) . . . 7 ?
N1 Dy1 O1 Dy1 -176.04(12) . . . 7 ?
N2 Dy1 O1 Dy1 179.59(9) . . . 7 ?
O1 Dy1 O2 C18 71.1(3) 7 . . . ?
O5 Dy1 O2 C18 -173.5(3) . . . . ?
O4 Dy1 O2 C18 -8.2(4) . . . . ?
O3 Dy1 O2 C18 -13.2(3) . . . . ?
O1 Dy1 O2 C18 142.2(4) . . . . ?
N1 Dy1 O2 C18 -146.6(4) . . . . ?
N2 Dy1 O2 C18 -85.1(3) . . . . ?
Dy1 Dy1 O2 C18 106.4(3) 7 . . . ?
O1 Dy1 O3 C20 -79.2(4) 7 . . . ?
O5 Dy1 O3 C20 170.8(3) . . . . ?
O4 Dy1 O3 C20 -163.6(4) . . . . ?
O1 Dy1 O3 C20 -21.8(4) . . . . ?
O2 Dy1 O3 C20 13.6(3) . . . . ?
N1 Dy1 O3 C20 69.5(4) . . . . ?
N2 Dy1 O3 C20 116.4(4) . . . . ?
Dy1 Dy1 O3 C20 -55.8(4) 7 . . . ?
O1 Dy1 O4 C23 123.1(3) 7 . . . ?
O5 Dy1 O4 C23 14.6(3) . . . . ?
O3 Dy1 O4 C23 -150.6(3) . . . . ?
O1 Dy1 O4 C23 64.8(4) . . . . ?
O2 Dy1 O4 C23 -155.5(3) . . . . ?
N1 Dy1 O4 C23 -29.0(4) . . . . ?
N2 Dy1 O4 C23 -73.1(3) . . . . ?
Dy1 Dy1 O4 C23 98.3(3) 7 . . . ?
O1 Dy1 O5 C25 -99.6(3) 7 . . . ?
O4 Dy1 O5 C25 -22.1(3) . . . . ?
O3 Dy1 O5 C25 4.4(4) . . . . ?
O1 Dy1 O5 C25 -166.8(3) . . . . ?
O2 Dy1 O5 C25 149.8(3) . . . . ?
N1 Dy1 O5 C25 122.1(4) . . . . ?
N2 Dy1 O5 C25 56.7(3) . . . . ?
Dy1 Dy1 O5 C25 -133.9(3) 7 . . . ?
O1 Dy1 N1 C9 179.3(2) 7 . . . ?
O5 Dy1 N1 C9 -91.1(3) . . . . ?
O4 Dy1 N1 C9 -46.9(3) . . . . ?
O3 Dy1 N1 C9 52.9(3) . . . . ?
O1 Dy1 N1 C9 -174.8(3) . . . . ?
O2 Dy1 N1 C9 107.0(3) . . . . ?
N2 Dy1 N1 C9 1.6(3) . . . . ?
Dy1 Dy1 N1 C9 -177.2(3) 7 . . . ?
O1 Dy1 N1 C1 -5.7(3) 7 . . . ?
O5 Dy1 N1 C1 83.8(2) . . . . ?
O4 Dy1 N1 C1 128.0(2) . . . . ?
O3 Dy1 N1 C1 -132.1(2) . . . . ?
O1 Dy1 N1 C1 0.1(2) . . . . ?
O2 Dy1 N1 C1 -78.0(2) . . . . ?
N2 Dy1 N1 C1 176.6(3) . . . . ?
Dy1 Dy1 N1 C1 -2.2(2) 7 . . . ?
O1 Dy1 N2 C10 -178.6(2) 7 . . . ?
O5 Dy1 N2 C10 68.1(2) . . . . ?
O4 Dy1 N2 C10 140.3(2) . . . . ?
O3 Dy1 N2 C10 -139.2(2) . . . . ?
O1 Dy1 N2 C10 2.3(3) . . . . ?
O2 Dy1 N2 C10 -71.4(2) . . . . ?
N1 Dy1 N2 C10 -2.2(2) . . . . ?
Dy1 Dy1 N2 C10 3.5(5) 7 . . . ?
O1 Dy1 N2 C11 3.2(4) 7 . . . ?
O5 Dy1 N2 C11 -110.1(3) . . . . ?
O4 Dy1 N2 C11 -38.0(3) . . . . ?
O3 Dy1 N2 C11 42.6(3) . . . . ?
O1 Dy1 N2 C11 -175.9(3) . . . . ?
O2 Dy1 N2 C11 110.3(3) . . . . ?
N1 Dy1 N2 C11 179.6(3) . . . . ?
Dy1 Dy1 N2 C11 -174.8(2) 7 . . . ?
C9 N1 C1 C6 -4.0(5) . . . . ?
Dy1 N1 C1 C6 -179.2(2) . . . . ?
C9 N1 C1 C2 175.3(3) . . . . ?
Dy1 N1 C1 C2 0.1(4) . . . . ?
Dy1 O1 C2 C3 -7.2(5) 7 . . . ?
Dy1 O1 C2 C3 178.5(3) . . . . ?
Dy1 O1 C2 C1 175.0(2) 7 . . . ?
Dy1 O1 C2 C1 0.6(4) . . . . ?
N1 C1 C2 O1 -0.5(5) . . . . ?
C6 C1 C2 O1 178.9(3) . . . . ?
N1 C1 C2 C3 -178.5(3) . . . . ?
C6 C1 C2 C3 0.9(5) . . . . ?
O1 C2 C3 C4 -178.2(3) . . . . ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C2 C3 C4 C5 -0.5(6) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 C7 177.4(4) . . . . ?
C4 C5 C6 C1 -0.3(5) . . . . ?
N1 C1 C6 C5 178.8(3) . . . . ?
C2 C1 C6 C5 -0.5(5) . . . . ?
N1 C1 C6 C7 0.9(5) . . . . ?
C2 C1 C6 C7 -178.4(3) . . . . ?
C5 C6 C7 C8 -176.1(4) . . . . ?
C1 C6 C7 C8 1.6(5) . . . . ?
C6 C7 C8 C9 -1.1(6) . . . . ?
C1 N1 C9 C8 4.7(5) . . . . ?
Dy1 N1 C9 C8 179.5(3) . . . . ?
C1 N1 C9 C10 -175.8(3) . . . . ?
Dy1 N1 C9 C10 -0.9(4) . . . . ?
C7 C8 C9 N1 -2.2(6) . . . . ?
C7 C8 C9 C10 178.4(3) . . . . ?
C11 N2 C10 C9 -178.6(3) . . . . ?
Dy1 N2 C10 C9 2.7(4) . . . . ?
C11 N2 C10 S1 1.6(4) . . . . ?
Dy1 N2 C10 S1 -177.06(15) . . . . ?
N1 C9 C10 N2 -1.4(5) . . . . ?
C8 C9 C10 N2 178.2(3) . . . . ?
N1 C9 C10 S1 178.4(3) . . . . ?
C8 C9 C10 S1 -2.0(5) . . . . ?
C16 S1 C10 N2 -1.8(3) . . . . ?
C16 S1 C10 C9 178.4(3) . . . . ?
C10 N2 C11 C12 178.0(3) . . . . ?
Dy1 N2 C11 C12 -3.7(5) . . . . ?
C10 N2 C11 C16 -0.4(4) . . . . ?
Dy1 N2 C11 C16 177.9(2) . . . . ?
N2 C11 C12 C13 -178.1(3) . . . . ?
C16 C11 C12 C13 0.3(5) . . . . ?
C11 C12 C13 C14 0.6(6) . . . . ?
C12 C13 C14 C15 -1.2(6) . . . . ?
C13 C14 C15 C16 0.9(5) . . . . ?
C14 C15 C16 C11 0.0(5) . . . . ?
C14 C15 C16 S1 178.6(3) . . . . ?
C12 C11 C16 C15 -0.6(5) . . . . ?
N2 C11 C16 C15 178.0(3) . . . . ?
C12 C11 C16 S1 -179.4(3) . . . . ?
N2 C11 C16 S1 -0.9(4) . . . . ?
C10 S1 C16 C15 -177.4(3) . . . . ?
C10 S1 C16 C11 1.4(3) . . . . ?
Dy1 O2 C18 C19 10.3(6) . . . . ?
Dy1 O2 C18 C17 -171.8(2) . . . . ?
F2 C17 C18 O2 67.8(6) . . . . ?
F3' C17 C18 O2 -91.6(12) . . . . ?
F1 C17 C18 O2 -55.8(5) . . . . ?
F2' C17 C18 O2 137.5(10) . . . . ?
F3 C17 C18 O2 -169.7(4) . . . . ?
F1' C17 C18 O2 25.7(9) . . . . ?
F2 C17 C18 C19 -114.1(6) . . . . ?
F3' C17 C18 C19 86.5(12) . . . . ?
F1 C17 C18 C19 122.3(4) . . . . ?
F2' C17 C18 C19 -44.4(11) . . . . ?
F3 C17 C18 C19 8.4(6) . . . . ?
F1' C17 C18 C19 -156.2(9) . . . . ?
O2 C18 C19 C20 0.9(7) . . . . ?
C17 C18 C19 C20 -176.9(4) . . . . ?
Dy1 O3 C20 C19 -11.0(7) . . . . ?
Dy1 O3 C20 C21 169.2(3) . . . . ?
C18 C19 C20 O3 -0.7(7) . . . . ?
C18 C19 C20 C21 179.2(4) . . . . ?
O3 C20 C21 F5' -91.0(8) . . . . ?
C19 C20 C21 F5' 89.1(8) . . . . ?
O3 C20 C21 F6 -6.5(7) . . . . ?
C19 C20 C21 F6 173.6(7) . . . . ?
O3 C20 C21 F4 123.6(6) . . . . ?
C19 C20 C21 F4 -56.3(7) . . . . ?
O3 C20 C21 F4' 143.7(6) . . . . ?
C19 C20 C21 F4' -36.1(7) . . . . ?
O3 C20 C21 F6' 30.0(6) . . . . ?
C19 C20 C21 F6' -149.8(6) . . . . ?
O3 C20 C21 F5 -121.4(5) . . . . ?
C19 C20 C21 F5 58.7(6) . . . . ?
Dy1 O4 C23 C24 -5.3(6) . . . . ?
Dy1 O4 C23 C22 177.0(2) . . . . ?
F7 C22 C23 O4 -33.8(8) . . . . ?
F8' C22 C23 O4 103.8(9) . . . . ?
F9 C22 C23 O4 -160.9(8) . . . . ?
F7' C22 C23 O4 -18.0(9) . . . . ?
F9' C22 C23 O4 -134.5(9) . . . . ?
F8 C22 C23 O4 82.5(7) . . . . ?
F7 C22 C23 C24 148.3(7) . . . . ?
F8' C22 C23 C24 -74.1(9) . . . . ?
F9 C22 C23 C24 21.2(9) . . . . ?
F7' C22 C23 C24 164.1(9) . . . . ?
F9' C22 C23 C24 47.6(9) . . . . ?
F8 C22 C23 C24 -95.4(7) . . . . ?
O4 C23 C24 C25 -7.5(6) . . . . ?
C22 C23 C24 C25 170.1(4) . . . . ?
Dy1 O5 C25 C24 20.8(6) . . . . ?
Dy1 O5 C25 C26 -159.7(3) . . . . ?
C23 C24 C25 O5 -0.1(6) . . . . ?
C23 C24 C25 C26 -179.6(4) . . . . ?
O5 C25 C26 F10 -175.7(4) . . . . ?
C24 C25 C26 F10 3.8(6) . . . . ?
O5 C25 C26 F11 -55.1(5) . . . . ?
C24 C25 C26 F11 124.4(4) . . . . ?
O5 C25 C26 F12 61.6(5) . . . . ?
C24 C25 C26 F12 -118.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.91
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         1.268
_refine_diff_density_min         -1.360
_refine_diff_density_rms         0.130
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1404080'
_audit_update_record             
;
2015-09-10 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
#=============================================================
#=============================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H11 F12 Ho N2 O5 S'
_chemical_formula_weight         856.36

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Ho Ho -0.2175 4.6783 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.527(5)
_cell_length_b                   12.638(3)
_cell_length_c                   20.219(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.16(3)
_cell_angle_gamma                90.00
_cell_volume                     5803(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9617
_cell_measurement_theta_min      1.7936
_cell_measurement_theta_max      27.8904

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.961
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3296
_exptl_absorpt_coefficient_mu    2.917
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5931
_exptl_absorpt_correction_T_max  0.7210
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28632
_diffrn_reflns_av_R_equivalents  0.0375
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.89
_reflns_number_total             6933
_reflns_number_gt                6249
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 The two -CF3 groups in one of the hfac ligands display rotational disorder 
 about C-C bound (C17-C18 for -C17F1F2F3, C20-C21 for -C21F4F5F6), with 
 occupation of 0.831, 0.169 (-C17F1F2F3) and 0.715, 0.285 (-C21F4F5F6) respectively. 
 
;

_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)+(0.0399P)²+5.2391P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6933
_refine_ls_number_parameters     474
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0298
_refine_ls_wR_factor_ref         0.0782
_refine_ls_wR_factor_gt          0.0722
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_restrained_S_all      1.213
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ho1 Ho 0.328971(6) 0.207572(10) 0.016795(7) 0.01467(6) Uani 1 1 d . . .
S1 S 0.50059(4) -0.03337(7) 0.10798(4) 0.02267(18) Uani 1 1 d . . .
F1 F 0.25516(16) -0.0918(2) -0.1472(2) 0.0459(10) Uani 0.831(6) 1 d PDU A 1
F2 F 0.18780(15) 0.0244(3) -0.1793(3) 0.0813(19) Uani 0.831(6) 1 d PDU A 1
F3 F 0.2469(2) -0.0134(3) -0.24060(16) 0.0658(14) Uani 0.831(6) 1 d PDU A 1
F1' F 0.1987(6) -0.0194(14) -0.1422(7) 0.040(4) Uani 0.169(6) 1 d PDU A 2
F2' F 0.2051(6) 0.0385(11) -0.2354(6) 0.034(4) Uani 0.169(6) 1 d PDU A 2
F3' F 0.2641(7) -0.0883(9) -0.1825(10) 0.0459(10) Uani 0.169(6) 1 d PDU A 2
F4 F 0.4181(3) 0.2105(5) -0.2145(3) 0.0473(16) Uani 0.715(17) 1 d PDU A 3
F5 F 0.3578(3) 0.3364(6) -0.2273(3) 0.0517(18) Uani 0.715(17) 1 d PDU A 3
F6 F 0.4337(5) 0.3389(9) -0.1408(3) 0.082(3) Uani 0.715(17) 1 d PDU A 3
F4' F 0.4048(9) 0.2326(16) -0.2334(8) 0.060(5) Uani 0.285(17) 1 d PDU A 4
F5' F 0.3765(7) 0.3760(10) -0.1943(12) 0.055(5) Uani 0.285(17) 1 d PDU A 4
F6' F 0.4504(4) 0.2935(11) -0.1411(7) 0.032(3) Uani 0.285(17) 1 d PDU A 4
F7 F 0.47685(12) 0.48849(19) 0.05932(13) 0.0477(7) Uani 1 1 d . . .
F8 F 0.43006(16) 0.56516(19) 0.12080(18) 0.0694(10) Uani 1 1 d . . .
F9 F 0.50730(15) 0.4793(3) 0.16794(16) 0.0929(14) Uani 1 1 d . . .
F10 F 0.41768(16) 0.2640(3) 0.30521(12) 0.0694(10) Uani 1 1 d . . .
F11 F 0.32784(15) 0.2264(3) 0.26571(15) 0.0660(9) Uani 1 1 d . . .
F12 F 0.39176(16) 0.1142(2) 0.25695(13) 0.0643(9) Uani 1 1 d . . .
O1 O 0.23578(10) 0.16076(17) 0.03017(11) 0.0172(4) Uani 1 1 d . . .
O2 O 0.28588(10) 0.09264(18) -0.07493(11) 0.0216(5) Uani 1 1 d . . .
O3 O 0.37030(10) 0.24075(19) -0.07476(11) 0.0209(5) Uani 1 1 d . . .
O4 O 0.39256(10) 0.34928(17) 0.05808(11) 0.0201(5) Uani 1 1 d . . .
O5 O 0.34165(11) 0.22079(17) 0.13512(12) 0.0206(5) Uani 1 1 d . . .
N1 N 0.33023(12) 0.0324(2) 0.06814(13) 0.0181(5) Uani 1 1 d . . .
N2 N 0.43020(12) 0.1183(2) 0.05116(13) 0.0179(5) Uani 1 1 d . . .
C1 C 0.27849(15) -0.0028(2) 0.07727(15) 0.0182(6) Uani 1 1 d . . .
C2 C 0.22833(15) 0.0651(2) 0.05757(15) 0.0186(6) Uani 1 1 d . . .
C3 C 0.17641(15) 0.0302(3) 0.06892(17) 0.0221(7) Uani 1 1 d . . .
H3 H 0.1424 0.0738 0.0560 0.027 Uiso 1 1 calc R . .
C4 C 0.17250(16) -0.0689(3) 0.09939(17) 0.0247(7) Uani 1 1 d . . .
H4 H 0.1360 -0.0900 0.1071 0.030 Uiso 1 1 calc R . .
C5 C 0.21970(16) -0.1355(3) 0.11806(17) 0.0256(7) Uani 1 1 d . . .
H5 H 0.2158 -0.2025 0.1378 0.031 Uiso 1 1 calc R . .
C6 C 0.27438(16) -0.1039(3) 0.10780(16) 0.0215(7) Uani 1 1 d . . .
C7 C 0.32648(17) -0.1642(3) 0.12804(17) 0.0260(7) Uani 1 1 d . . .
H7 H 0.3253 -0.2324 0.1474 0.031 Uiso 1 1 calc R . .
C8 C 0.37842(16) -0.1261(3) 0.12012(17) 0.0247(7) Uani 1 1 d . . .
H8 H 0.4136 -0.1663 0.1344 0.030 Uiso 1 1 calc R . .
C9 C 0.37867(15) -0.0255(2) 0.09027(16) 0.0198(7) Uani 1 1 d . . .
C10 C 0.43209(14) 0.0251(2) 0.08072(15) 0.0184(6) Uani 1 1 d . . .
C11 C 0.48679(14) 0.1478(2) 0.04708(16) 0.0184(6) Uani 1 1 d . . .
C12 C 0.50158(15) 0.2402(3) 0.01726(16) 0.0211(7) Uani 1 1 d . . .
H12 H 0.4726 0.2919 -0.0017 0.025 Uiso 1 1 calc R . .
C13 C 0.55953(15) 0.2541(3) 0.01611(17) 0.0238(7) Uani 1 1 d . . .
H13 H 0.5703 0.3165 -0.0038 0.029 Uiso 1 1 calc R . .
C14 C 0.60290(16) 0.1784(3) 0.04363(17) 0.0250(7) Uani 1 1 d . . .
H14 H 0.6423 0.1901 0.0414 0.030 Uiso 1 1 calc R . .
C15 C 0.58935(15) 0.0877(3) 0.07367(17) 0.0241(7) Uani 1 1 d . . .
H15 H 0.6187 0.0365 0.0925 0.029 Uiso 1 1 calc R . .
C16 C 0.53089(15) 0.0732(3) 0.07555(16) 0.0203(7) Uani 1 1 d . . .
C17 C 0.24150(16) 0.0029(3) -0.17676(17) 0.0291(8) Uani 1 1 d D . .
C18 C 0.28416(15) 0.0868(3) -0.13723(17) 0.0230(7) Uani 1 1 d . A .
C19 C 0.31703(18) 0.1449(3) -0.17246(17) 0.0305(8) Uani 1 1 d . . .
H19 H 0.3113 0.1349 -0.2203 0.037 Uiso 1 1 calc R A .
C20 C 0.35839(17) 0.2176(3) -0.13729(17) 0.0235(7) Uani 1 1 d . A .
C21 C 0.39425(17) 0.2783(3) -0.17875(17) 0.0312(9) Uani 1 1 d D . .
C22 C 0.45984(18) 0.4783(3) 0.11580(18) 0.0296(8) Uani 1 1 d . . .
C23 C 0.42155(14) 0.3802(3) 0.11623(16) 0.0185(6) Uani 1 1 d . . .
C24 C 0.42115(16) 0.3381(3) 0.17927(16) 0.0240(7) Uani 1 1 d . . .
H24 H 0.4488 0.3620 0.2196 0.029 Uiso 1 1 calc R . .
C25 C 0.37995(15) 0.2603(3) 0.18345(16) 0.0209(7) Uani 1 1 d . . .
C26 C 0.3802(2) 0.2169(3) 0.25398(19) 0.0320(9) 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
Ho1 O1 2.288(2) 7 ?
Ho1 O5 2.338(2) . ?
Ho1 O3 2.343(2) . ?
Ho1 O4 2.343(2) . ?
Ho1 O1 2.354(2) . ?
Ho1 O2 2.365(2) . ?
Ho1 N1 2.442(3) . ?
Ho1 N2 2.562(3) . ?
Ho1 Ho1 3.7549(8) 7 ?
S1 C10 1.727(3) . ?
S1 C16 1.731(3) . ?
F1 C17 1.339(4) . ?
F2 C17 1.280(5) . ?
F3 C17 1.346(4) . ?
F1' C17 1.397(9) . ?
F2' C17 1.346(8) . ?
F3' C17 1.288(9) . ?
F4 C21 1.336(6) . ?
F5 C21 1.340(5) . ?
F6 C21 1.289(6) . ?
F4' C21 1.326(9) . ?
F5' C21 1.315(8) . ?
F6' C21 1.355(8) . ?
F7 C22 1.311(4) . ?
F8 C22 1.320(5) . ?
F9 C22 1.320(4) . ?
F10 C26 1.314(5) . ?
F11 C26 1.320(5) . ?
F12 C26 1.325(4) . ?
O1 C2 1.360(4) . ?
O1 Ho1 2.288(2) 7 ?
O2 C18 1.252(4) . ?
O3 C20 1.256(4) . ?
O4 C23 1.257(4) . ?
O5 C25 1.247(4) . ?
N1 C9 1.330(4) . ?
N1 C1 1.353(4) . ?
N2 C10 1.317(4) . ?
N2 C11 1.406(4) . ?
C1 C2 1.429(5) . ?
C1 C6 1.433(4) . ?
C2 C3 1.373(5) . ?
C3 C4 1.410(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.366(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.413(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.410(5) . ?
C7 C8 1.361(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.408(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.467(5) . ?
C11 C12 1.399(5) . ?
C11 C16 1.409(4) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.533(5) . ?
C18 C19 1.390(5) . ?
C19 C20 1.392(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.540(5) . ?
C22 C23 1.534(5) . ?
C23 C24 1.383(4) . ?
C24 C25 1.399(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.526(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
O1 Ho1 O5 105.41(8) 7 . ?
O1 Ho1 O3 84.88(8) 7 . ?
O5 Ho1 O3 145.83(8) . . ?
O1 Ho1 O4 83.44(8) 7 . ?
O5 Ho1 O4 71.46(8) . . ?
O3 Ho1 O4 77.67(8) . . ?
O1 Ho1 O1 72.03(8) 7 . ?
O5 Ho1 O1 76.93(8) . . ?
O3 Ho1 O1 136.66(8) . . ?
O4 Ho1 O1 132.72(8) . . ?
O1 Ho1 O2 91.08(8) 7 . ?
O5 Ho1 O2 139.46(8) . . ?
O3 Ho1 O2 70.84(8) . . ?
O4 Ho1 O2 148.40(8) . . ?
O1 Ho1 O2 73.41(8) . . ?
O1 Ho1 N1 140.23(8) 7 . ?
O5 Ho1 N1 69.25(8) . . ?
O3 Ho1 N1 122.46(9) . . ?
O4 Ho1 N1 127.29(8) . . ?
O1 Ho1 N1 68.37(8) . . ?
O2 Ho1 N1 74.44(8) . . ?
O1 Ho1 N2 154.65(8) 7 . ?
O5 Ho1 N2 83.86(9) . . ?
O3 Ho1 N2 75.21(8) . . ?
O4 Ho1 N2 77.19(8) . . ?
O1 Ho1 N2 133.32(8) . . ?
O2 Ho1 N2 96.88(8) . . ?
N1 Ho1 N2 65.06(9) . . ?
O1 Ho1 Ho1 36.61(5) 7 7 ?
O5 Ho1 Ho1 91.15(7) . 7 ?
O3 Ho1 Ho1 113.67(6) . 7 ?
O4 Ho1 Ho1 110.83(6) . 7 ?
O1 Ho1 Ho1 35.42(5) . 7 ?
O2 Ho1 Ho1 80.36(6) . 7 ?
N1 Ho1 Ho1 103.72(7) . 7 ?
N2 Ho1 Ho1 168.73(6) . 7 ?
C10 S1 C16 89.34(16) . . ?
C2 O1 Ho1 132.3(2) . 7 ?
C2 O1 Ho1 119.56(19) . . ?
Ho1 O1 Ho1 107.97(8) 7 . ?
C18 O2 Ho1 136.0(2) . . ?
C20 O3 Ho1 136.4(2) . . ?
C23 O4 Ho1 135.3(2) . . ?
C25 O5 Ho1 134.7(2) . . ?
C9 N1 C1 119.7(3) . . ?
C9 N1 Ho1 123.8(2) . . ?
C1 N1 Ho1 116.4(2) . . ?
C10 N2 C11 110.1(3) . . ?
C10 N2 Ho1 115.8(2) . . ?
C11 N2 Ho1 134.0(2) . . ?
N1 C1 C2 118.1(3) . . ?
N1 C1 C6 121.1(3) . . ?
C2 C1 C6 120.8(3) . . ?
O1 C2 C3 124.6(3) . . ?
O1 C2 C1 117.6(3) . . ?
C3 C2 C1 117.8(3) . . ?
C2 C3 C4 121.4(3) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.4(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 124.1(3) . . ?
C7 C6 C1 117.1(3) . . ?
C5 C6 C1 118.8(3) . . ?
C8 C7 C6 120.9(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 118.3(3) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
N1 C9 C8 122.8(3) . . ?
N1 C9 C10 113.8(3) . . ?
C8 C9 C10 123.3(3) . . ?
N2 C10 C9 121.4(3) . . ?
N2 C10 S1 116.5(3) . . ?
C9 C10 S1 122.1(2) . . ?
C12 C11 N2 126.4(3) . . ?
C12 C11 C16 119.7(3) . . ?
N2 C11 C16 113.9(3) . . ?
C13 C12 C11 118.1(3) . . ?
C13 C12 H12 120.9 . . ?
C11 C12 H12 120.9 . . ?
C12 C13 C14 121.7(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 121.1(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 117.7(3) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C15 C16 C11 121.7(3) . . ?
C15 C16 S1 128.1(3) . . ?
C11 C16 S1 110.1(2) . . ?
F2 C17 F3' 127.8(9) . . ?
F2 C17 F1 109.1(4) . . ?
F3' C17 F1 35.3(8) . . ?
F2 C17 F3 109.5(4) . . ?
F3' C17 F3 68.3(9) . . ?
F1 C17 F3 102.7(3) . . ?
F2 C17 F2' 60.0(7) . . ?
F3' C17 F2' 113.7(11) . . ?
F1 C17 F2' 135.7(6) . . ?
F3 C17 F2' 53.4(7) . . ?
F2 C17 F1' 39.6(7) . . ?
F3' C17 F1' 103.5(11) . . ?
F1 C17 F1' 73.5(8) . . ?
F3 C17 F1' 135.3(7) . . ?
F2' C17 F1' 97.6(10) . . ?
F2 C17 C18 112.3(3) . . ?
F3' C17 C18 115.9(8) . . ?
F1 C17 C18 109.7(3) . . ?
F3 C17 C18 113.1(3) . . ?
F2' C17 C18 114.0(6) . . ?
F1' C17 C18 109.8(7) . . ?
O2 C18 C19 127.5(3) . . ?
O2 C18 C17 114.2(3) . . ?
C19 C18 C17 118.3(3) . . ?
C18 C19 C20 119.7(3) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
O3 C20 C19 127.6(3) . . ?
O3 C20 C21 115.0(3) . . ?
C19 C20 C21 117.4(3) . . ?
F6 C21 F5' 73.7(8) . . ?
F6 C21 F4' 119.4(9) . . ?
F5' C21 F4' 109.1(9) . . ?
F6 C21 F4 111.3(6) . . ?
F5' C21 F4 128.7(8) . . ?
F4' C21 F4 22.0(10) . . ?
F6 C21 F5 109.5(5) . . ?
F5' C21 F5 37.7(8) . . ?
F4' C21 F5 81.5(10) . . ?
F4 C21 F5 103.5(4) . . ?
F6 C21 F6' 30.4(5) . . ?
F5' C21 F6' 101.7(9) . . ?
F4' C21 F6' 99.3(10) . . ?
F4 C21 F6' 84.7(7) . . ?
F5 C21 F6' 132.6(6) . . ?
F6 C21 C20 112.6(4) . . ?
F5' C21 C20 114.4(6) . . ?
F4' C21 C20 119.0(9) . . ?
F4 C21 C20 110.0(4) . . ?
F5 C21 C20 109.5(4) . . ?
F6' C21 C20 111.0(6) . . ?
F7 C22 F8 105.9(3) . . ?
F7 C22 F9 107.9(4) . . ?
F8 C22 F9 106.6(4) . . ?
F7 C22 C23 113.4(3) . . ?
F8 C22 C23 110.3(3) . . ?
F9 C22 C23 112.2(3) . . ?
O4 C23 C24 127.5(3) . . ?
O4 C23 C22 114.9(3) . . ?
C24 C23 C22 117.5(3) . . ?
C23 C24 C25 119.9(3) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
O5 C25 C24 127.2(3) . . ?
O5 C25 C26 114.5(3) . . ?
C24 C25 C26 118.4(3) . . ?
F10 C26 F11 106.4(4) . . ?
F10 C26 F12 108.7(4) . . ?
F11 C26 F12 105.7(3) . . ?
F10 C26 C25 114.4(3) . . ?
F11 C26 C25 111.0(3) . . ?
F12 C26 C25 110.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Ho1 O1 C2 175.7(3) 7 . . . ?
O5 Ho1 O1 C2 -73.1(2) . . . . ?
O3 Ho1 O1 C2 114.4(2) . . . . ?
O4 Ho1 O1 C2 -121.9(2) . . . . ?
O2 Ho1 O1 C2 78.9(2) . . . . ?
N1 Ho1 O1 C2 -0.5(2) . . . . ?
N2 Ho1 O1 C2 -4.8(2) . . . . ?
Ho1 Ho1 O1 C2 175.7(3) 7 . . . ?
O1 Ho1 O1 Ho1 0.0 7 . . 7 ?
O5 Ho1 O1 Ho1 111.22(10) . . . 7 ?
O3 Ho1 O1 Ho1 -61.29(14) . . . 7 ?
O4 Ho1 O1 Ho1 62.41(13) . . . 7 ?
O2 Ho1 O1 Ho1 -96.74(10) . . . 7 ?
N1 Ho1 O1 Ho1 -176.19(11) . . . 7 ?
N2 Ho1 O1 Ho1 179.52(8) . . . 7 ?
O1 Ho1 O2 C18 70.5(3) 7 . . . ?
O5 Ho1 O2 C18 -173.9(3) . . . . ?
O3 Ho1 O2 C18 -13.6(3) . . . . ?
O4 Ho1 O2 C18 -8.6(4) . . . . ?
O1 Ho1 O2 C18 141.4(3) . . . . ?
N1 Ho1 O2 C18 -147.0(3) . . . . ?
N2 Ho1 O2 C18 -85.3(3) . . . . ?
Ho1 Ho1 O2 C18 105.7(3) 7 . . . ?
O1 Ho1 O3 C20 -78.8(3) 7 . . . ?
O5 Ho1 O3 C20 171.1(3) . . . . ?
O4 Ho1 O3 C20 -163.2(3) . . . . ?
O1 Ho1 O3 C20 -21.9(4) . . . . ?
O2 Ho1 O3 C20 14.1(3) . . . . ?
N1 Ho1 O3 C20 70.2(3) . . . . ?
N2 Ho1 O3 C20 117.0(3) . . . . ?
Ho1 Ho1 O3 C20 -55.7(3) 7 . . . ?
O1 Ho1 O4 C23 123.2(3) 7 . . . ?
O5 Ho1 O4 C23 14.5(3) . . . . ?
O3 Ho1 O4 C23 -150.7(3) . . . . ?
O1 Ho1 O4 C23 65.1(3) . . . . ?
O2 Ho1 O4 C23 -155.5(3) . . . . ?
N1 Ho1 O4 C23 -29.1(3) . . . . ?
N2 Ho1 O4 C23 -73.3(3) . . . . ?
Ho1 Ho1 O4 C23 98.5(3) 7 . . . ?
O1 Ho1 O5 C25 -99.5(3) 7 . . . ?
O3 Ho1 O5 C25 4.4(4) . . . . ?
O4 Ho1 O5 C25 -22.1(3) . . . . ?
O1 Ho1 O5 C25 -166.4(3) . . . . ?
O2 Ho1 O5 C25 149.8(3) . . . . ?
N1 Ho1 O5 C25 122.1(3) . . . . ?
N2 Ho1 O5 C25 56.4(3) . . . . ?
Ho1 Ho1 O5 C25 -133.7(3) 7 . . . ?
O1 Ho1 N1 C9 178.9(2) 7 . . . ?
O5 Ho1 N1 C9 -91.7(2) . . . . ?
O3 Ho1 N1 C9 52.1(3) . . . . ?
O4 Ho1 N1 C9 -47.4(3) . . . . ?
O1 Ho1 N1 C9 -175.4(3) . . . . ?
O2 Ho1 N1 C9 106.6(2) . . . . ?
N2 Ho1 N1 C9 1.2(2) . . . . ?
Ho1 Ho1 N1 C9 -177.7(2) 7 . . . ?
O1 Ho1 N1 C1 -4.8(3) 7 . . . ?
O5 Ho1 N1 C1 84.5(2) . . . . ?
O3 Ho1 N1 C1 -131.6(2) . . . . ?
O4 Ho1 N1 C1 128.8(2) . . . . ?
O1 Ho1 N1 C1 0.8(2) . . . . ?
O2 Ho1 N1 C1 -77.1(2) . . . . ?
N2 Ho1 N1 C1 177.4(2) . . . . ?
Ho1 Ho1 N1 C1 -1.4(2) 7 . . . ?
O1 Ho1 N2 C10 -178.5(2) 7 . . . ?
O5 Ho1 N2 C10 68.1(2) . . . . ?
O3 Ho1 N2 C10 -139.2(2) . . . . ?
O4 Ho1 N2 C10 140.4(2) . . . . ?
O1 Ho1 N2 C10 2.5(3) . . . . ?
O2 Ho1 N2 C10 -71.1(2) . . . . ?
N1 Ho1 N2 C10 -1.9(2) . . . . ?
Ho1 Ho1 N2 C10 4.0(5) 7 . . . ?
O1 Ho1 N2 C11 3.3(4) 7 . . . ?
O5 Ho1 N2 C11 -110.1(3) . . . . ?
O3 Ho1 N2 C11 42.6(3) . . . . ?
O4 Ho1 N2 C11 -37.8(3) . . . . ?
O1 Ho1 N2 C11 -175.7(2) . . . . ?
O2 Ho1 N2 C11 110.7(3) . . . . ?
N1 Ho1 N2 C11 179.9(3) . . . . ?
Ho1 Ho1 N2 C11 -174.3(2) 7 . . . ?
C9 N1 C1 C2 175.3(3) . . . . ?
Ho1 N1 C1 C2 -1.1(4) . . . . ?
C9 N1 C1 C6 -2.7(4) . . . . ?
Ho1 N1 C1 C6 -179.2(2) . . . . ?
Ho1 O1 C2 C3 -6.8(5) 7 . . . ?
Ho1 O1 C2 C3 178.8(2) . . . . ?
Ho1 O1 C2 C1 174.6(2) 7 . . . ?
Ho1 O1 C2 C1 0.2(3) . . . . ?
N1 C1 C2 O1 0.7(4) . . . . ?
C6 C1 C2 O1 178.7(3) . . . . ?
N1 C1 C2 C3 -178.0(3) . . . . ?
C6 C1 C2 C3 0.0(5) . . . . ?
O1 C2 C3 C4 -178.2(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 -1.0(5) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C4 C5 C6 C7 177.0(3) . . . . ?
C4 C5 C6 C1 -0.7(5) . . . . ?
N1 C1 C6 C7 0.3(5) . . . . ?
C2 C1 C6 C7 -177.7(3) . . . . ?
N1 C1 C6 C5 178.1(3) . . . . ?
C2 C1 C6 C5 0.1(5) . . . . ?
C5 C6 C7 C8 -176.1(3) . . . . ?
C1 C6 C7 C8 1.5(5) . . . . ?
C6 C7 C8 C9 -0.9(5) . . . . ?
C1 N1 C9 C8 3.4(5) . . . . ?
Ho1 N1 C9 C8 179.6(2) . . . . ?
C1 N1 C9 C10 -176.5(3) . . . . ?
Ho1 N1 C9 C10 -0.4(4) . . . . ?
C7 C8 C9 N1 -1.6(5) . . . . ?
C7 C8 C9 C10 178.4(3) . . . . ?
C11 N2 C10 C9 -178.8(3) . . . . ?
Ho1 N2 C10 C9 2.6(4) . . . . ?
C11 N2 C10 S1 1.7(3) . . . . ?
Ho1 N2 C10 S1 -176.97(14) . . . . ?
N1 C9 C10 N2 -1.6(4) . . . . ?
C8 C9 C10 N2 178.5(3) . . . . ?
N1 C9 C10 S1 177.9(2) . . . . ?
C8 C9 C10 S1 -2.0(4) . . . . ?
C16 S1 C10 N2 -1.7(3) . . . . ?
C16 S1 C10 C9 178.8(3) . . . . ?
C10 N2 C11 C12 178.1(3) . . . . ?
Ho1 N2 C11 C12 -3.6(5) . . . . ?
C10 N2 C11 C16 -0.7(4) . . . . ?
Ho1 N2 C11 C16 177.6(2) . . . . ?
N2 C11 C12 C13 -177.9(3) . . . . ?
C16 C11 C12 C13 0.8(5) . . . . ?
C11 C12 C13 C14 0.2(5) . . . . ?
C12 C13 C14 C15 -0.8(5) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 C11 0.8(5) . . . . ?
C14 C15 C16 S1 178.4(3) . . . . ?
C12 C11 C16 C15 -1.4(5) . . . . ?
N2 C11 C16 C15 177.6(3) . . . . ?
C12 C11 C16 S1 -179.4(2) . . . . ?
N2 C11 C16 S1 -0.5(3) . . . . ?
C10 S1 C16 C15 -176.7(3) . . . . ?
C10 S1 C16 C11 1.1(2) . . . . ?
Ho1 O2 C18 C19 10.2(6) . . . . ?
Ho1 O2 C18 C17 -171.6(2) . . . . ?
F2 C17 C18 O2 65.1(5) . . . . ?
F3' C17 C18 O2 -94.2(11) . . . . ?
F1 C17 C18 O2 -56.4(4) . . . . ?
F3 C17 C18 O2 -170.3(4) . . . . ?
F2' C17 C18 O2 130.9(9) . . . . ?
F1' C17 C18 O2 22.6(9) . . . . ?
F2 C17 C18 C19 -116.5(5) . . . . ?
F3' C17 C18 C19 84.2(11) . . . . ?
F1 C17 C18 C19 122.1(4) . . . . ?
F3 C17 C18 C19 8.1(5) . . . . ?
F2' C17 C18 C19 -50.6(10) . . . . ?
F1' C17 C18 C19 -159.0(9) . . . . ?
O2 C18 C19 C20 1.6(6) . . . . ?
C17 C18 C19 C20 -176.6(3) . . . . ?
Ho1 O3 C20 C19 -11.1(6) . . . . ?
Ho1 O3 C20 C21 168.7(2) . . . . ?
C18 C19 C20 O3 -1.2(6) . . . . ?
C18 C19 C20 C21 179.0(3) . . . . ?
O3 C20 C21 F6 4.1(8) . . . . ?
C19 C20 C21 F6 -176.1(8) . . . . ?
O3 C20 C21 F5' -77.5(13) . . . . ?
C19 C20 C21 F5' 102.3(13) . . . . ?
O3 C20 C21 F4' 151.1(12) . . . . ?
C19 C20 C21 F4' -29.1(13) . . . . ?
O3 C20 C21 F4 128.9(5) . . . . ?
C19 C20 C21 F4 -51.3(5) . . . . ?
O3 C20 C21 F5 -117.9(5) . . . . ?
C19 C20 C21 F5 61.9(6) . . . . ?
O3 C20 C21 F6' 36.9(8) . . . . ?
C19 C20 C21 F6' -143.3(8) . . . . ?
Ho1 O4 C23 C24 -4.7(6) . . . . ?
Ho1 O4 C23 C22 177.4(2) . . . . ?
F7 C22 C23 O4 -27.6(5) . . . . ?
F8 C22 C23 O4 91.0(4) . . . . ?
F9 C22 C23 O4 -150.2(4) . . . . ?
F7 C22 C23 C24 154.3(3) . . . . ?
F8 C22 C23 C24 -87.1(4) . . . . ?
F9 C22 C23 C24 31.7(5) . . . . ?
O4 C23 C24 C25 -8.4(6) . . . . ?
C22 C23 C24 C25 169.3(3) . . . . ?
Ho1 O5 C25 C24 20.4(6) . . . . ?
Ho1 O5 C25 C26 -159.8(2) . . . . ?
C23 C24 C25 O5 0.7(6) . . . . ?
C23 C24 C25 C26 -179.1(3) . . . . ?
O5 C25 C26 F10 -175.3(4) . . . . ?
C24 C25 C26 F10 4.6(6) . . . . ?
O5 C25 C26 F11 -54.9(4) . . . . ?
C24 C25 C26 F11 125.0(4) . . . . ?
O5 C25 C26 F12 61.9(5) . . . . ?
C24 C25 C26 F12 -118.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.89
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.855
_refine_diff_density_min         -1.803
_refine_diff_density_rms         0.249
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1404081'
_audit_update_record             
;
2015-09-10 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
#=============================================================
#=============================================================  

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H11 Er F12 N2 O5 S'
_chemical_formula_weight         858.69

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.436(5)
_cell_length_b                   12.644(3)
_cell_length_c                   20.176(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.12(3)
_cell_angle_gamma                90.00
_cell_volume                     5772(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9671
_cell_measurement_theta_min      1.8009
_cell_measurement_theta_max      27.8944

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3304
_exptl_absorpt_coefficient_mu    3.099
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5761
_exptl_absorpt_correction_T_max  0.7074
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28305
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.80
_diffrn_reflns_theta_max         27.90
_reflns_number_total             6848
_reflns_number_gt                6078
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 The two -CF3 groups in one of the hfac ligands display rotational disorder 
 about C-C bound (C17-C18 for -C17F1F2F3, C20-C21 for -C21F4F5F6), with 
 occupation of 0.792, 0.208 (-C17F1F2F3) and 0.834, 0.166 (-C21F4F5F6) respectively.
 
;

_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)+(0.0360P)²+4.9983P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6848
_refine_ls_number_parameters     478
_refine_ls_number_restraints     153
_refine_ls_R_factor_all          0.0309
_refine_ls_R_factor_gt           0.0265
_refine_ls_wR_factor_ref         0.0682
_refine_ls_wR_factor_gt          0.0661
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_restrained_S_all      1.184
_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
Er1 Er 0.328787(5) 0.207153(9) 0.016826(6) 0.01397(5) Uani 1 1 d . . .
S1 S 0.50069(4) -0.03257(6) 0.10815(4) 0.02164(16) Uani 1 1 d . . .
F1 F 0.25488(14) -0.0923(2) -0.14565(16) 0.0407(8) Uani 0.792(4) 1 d PDU A 1
F2 F 0.18715(13) 0.0240(3) -0.1783(2) 0.0729(15) Uani 0.792(4) 1 d PDU A 1
F3 F 0.24640(17) -0.0139(3) -0.24020(13) 0.0576(11) Uani 0.792(4) 1 d PDU A 1
F1' F 0.1963(5) -0.0151(11) -0.1412(6) 0.0729(15) Uani 0.208(4) 1 d PDU A 2
F2' F 0.2084(6) 0.0350(8) -0.2362(4) 0.0576(11) Uani 0.208(4) 1 d PDU A 2
F3' F 0.2627(5) -0.0884(7) -0.1786(6) 0.0407(8) Uani 0.208(4) 1 d PDU A 2
F4 F 0.41780(18) 0.2106(2) -0.2156(2) 0.0436(9) Uani 0.834(9) 1 d PDU A 1
F5 F 0.35843(17) 0.3384(3) -0.2257(2) 0.0561(13) Uani 0.834(9) 1 d PDU A 1
F6 F 0.4351(2) 0.3346(5) -0.14089(19) 0.0828(19) Uani 0.834(9) 1 d PDU A 1
F4' F 0.3978(8) 0.2391(14) -0.2377(6) 0.0436(9) Uani 0.166(9) 1 d PDU A 2
F5' F 0.3777(6) 0.3795(8) -0.1902(9) 0.037(4) Uani 0.166(9) 1 d PDU A 2
F6' F 0.4518(5) 0.2880(12) -0.1412(8) 0.029(4) Uani 0.166(9) 1 d PDU A 2
F7 F 0.4827(6) 0.4840(12) 0.0626(5) 0.036(2) Uani 0.60(3) 1 d PDU B 1
F8 F 0.4257(5) 0.5622(7) 0.1140(7) 0.046(2) Uani 0.60(3) 1 d PDU B 1
F9 F 0.5046(5) 0.4867(11) 0.1731(5) 0.059(2) Uani 0.60(3) 1 d PDU B 1
F7' F 0.4680(8) 0.4919(16) 0.0530(5) 0.028(3) Uani 0.40(3) 1 d PD B 2
F8' F 0.4393(8) 0.5653(11) 0.1344(10) 0.055(4) Uani 0.40(3) 1 d PD B 2
F9' F 0.5143(5) 0.4602(14) 0.1574(8) 0.059(2) Uani 0.40(3) 1 d PD B 2
F10 F 0.41683(14) 0.2636(2) 0.30501(11) 0.0646(9) Uani 1 1 d . B .
F11 F 0.32644(13) 0.2260(2) 0.26495(13) 0.0626(8) Uani 1 1 d . B .
F12 F 0.39095(14) 0.11382(19) 0.25665(11) 0.0611(8) Uani 1 1 d . B .
O1 O 0.23540(9) 0.16164(15) 0.02991(10) 0.0165(4) Uani 1 1 d . . .
O2 O 0.28561(9) 0.09225(16) -0.07423(10) 0.0206(4) Uani 1 1 d . . .
O3 O 0.37023(9) 0.23988(17) -0.07437(10) 0.0193(4) Uani 1 1 d . . .
O4 O 0.39248(9) 0.34803(16) 0.05781(10) 0.0183(4) Uani 1 1 d . . .
O5 O 0.34074(10) 0.22093(16) 0.13467(10) 0.0195(4) Uani 1 1 d . . .
N1 N 0.32987(11) 0.03297(19) 0.06787(12) 0.0171(5) Uani 1 1 d . . .
N2 N 0.43014(11) 0.11880(19) 0.05099(12) 0.0169(5) Uani 1 1 d . . .
C1 C 0.27793(13) -0.0018(2) 0.07738(14) 0.0177(6) Uani 1 1 d . . .
C2 C 0.22789(14) 0.0662(2) 0.05737(14) 0.0178(6) Uani 1 1 d . . .
C3 C 0.17577(14) 0.0312(2) 0.06881(15) 0.0204(6) Uani 1 1 d . . .
H3 H 0.1417 0.0749 0.0559 0.024 Uiso 1 1 calc R . .
C4 C 0.17170(15) -0.0678(2) 0.09928(15) 0.0229(7) Uani 1 1 d . . .
H4 H 0.1350 -0.0888 0.1068 0.027 Uiso 1 1 calc R . .
C5 C 0.21913(15) -0.1344(2) 0.11833(16) 0.0243(7) Uani 1 1 d . . .
H5 H 0.2152 -0.2010 0.1385 0.029 Uiso 1 1 calc R . .
C6 C 0.27390(14) -0.1031(2) 0.10777(15) 0.0201(6) Uani 1 1 d . . .
C7 C 0.32597(16) -0.1634(3) 0.12806(16) 0.0248(7) Uani 1 1 d . . .
H7 H 0.3247 -0.2317 0.1473 0.030 Uiso 1 1 calc R . .
C8 C 0.37818(15) -0.1249(2) 0.12043(16) 0.0239(7) Uani 1 1 d . . .
H8 H 0.4136 -0.1650 0.1350 0.029 Uiso 1 1 calc R . .
C9 C 0.37849(14) -0.0242(2) 0.09040(14) 0.0193(6) Uani 1 1 d . . .
C10 C 0.43190(14) 0.0256(2) 0.08076(14) 0.0182(6) Uani 1 1 d . . .
C11 C 0.48683(14) 0.1479(2) 0.04681(15) 0.0184(6) Uani 1 1 d . . .
C12 C 0.50148(14) 0.2404(2) 0.01687(15) 0.0198(6) Uani 1 1 d . . .
H12 H 0.4724 0.2922 -0.0019 0.024 Uiso 1 1 calc R . .
C13 C 0.55968(14) 0.2539(3) 0.01553(16) 0.0223(6) Uani 1 1 d . . .
H13 H 0.5705 0.3160 -0.0047 0.027 Uiso 1 1 calc R . .
C14 C 0.60310(15) 0.1786(3) 0.04313(16) 0.0249(7) Uani 1 1 d . . .
H14 H 0.6426 0.1903 0.0410 0.030 Uiso 1 1 calc R . .
C15 C 0.58942(14) 0.0878(3) 0.07340(16) 0.0230(6) Uani 1 1 d . . .
H15 H 0.6188 0.0366 0.0924 0.028 Uiso 1 1 calc R . .
C16 C 0.53089(14) 0.0739(2) 0.07511(15) 0.0197(6) Uani 1 1 d . . .
C17 C 0.24118(15) 0.0026(2) -0.17549(16) 0.0291(7) Uani 1 1 d D . .
C18 C 0.28369(14) 0.0862(2) -0.13650(15) 0.0214(6) Uani 1 1 d . A .
C19 C 0.31670(17) 0.1447(3) -0.17203(16) 0.0302(8) Uani 1 1 d . . .
H19 H 0.3109 0.1350 -0.2200 0.036 Uiso 1 1 calc R A .
C20 C 0.35802(15) 0.2172(2) -0.13673(16) 0.0215(6) Uani 1 1 d . A .
C21 C 0.39402(16) 0.2779(3) -0.17851(15) 0.0288(8) Uani 1 1 d D . .
C22 C 0.46016(15) 0.4764(3) 0.11580(15) 0.0276(7) Uani 1 1 d D . .
C23 C 0.42155(13) 0.3789(2) 0.11585(15) 0.0177(6) Uani 1 1 d . B .
C24 C 0.42120(14) 0.3370(3) 0.17948(15) 0.0223(6) Uani 1 1 d . . .
H24 H 0.4489 0.3607 0.2200 0.027 Uiso 1 1 calc R B .
C25 C 0.37967(14) 0.2599(2) 0.18297(15) 0.0190(6) Uani 1 1 d . B .
C26 C 0.37918(18) 0.2163(3) 0.25362(17) 0.0304(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
Er1 O1 2.273(2) 7 ?
Er1 O5 2.327(2) . ?
Er1 O3 2.331(2) . ?
Er1 O4 2.333(2) . ?
Er1 O1 2.343(2) . ?
Er1 O2 2.354(2) . ?
Er1 N1 2.429(2) . ?
Er1 N2 2.552(3) . ?
Er1 Er1 3.7369(8) 7 ?
S1 C10 1.726(3) . ?
S1 C16 1.733(3) . ?
F1 C17 1.344(4) . ?
F2 C17 1.281(4) . ?
F3 C17 1.359(4) . ?
F1' C17 1.420(8) . ?
F2' C17 1.328(7) . ?
F3' C17 1.264(7) . ?
F4 C21 1.346(4) . ?
F5 C21 1.332(4) . ?
F6 C21 1.278(4) . ?
F4' C21 1.315(8) . ?
F5' C21 1.344(8) . ?
F6' C21 1.372(8) . ?
F7 C22 1.318(7) . ?
F8 C22 1.348(6) . ?
F9 C22 1.346(6) . ?
F7' C22 1.342(8) . ?
F8' C22 1.319(8) . ?
F9' C22 1.341(8) . ?
F10 C26 1.317(4) . ?
F11 C26 1.320(5) . ?
F12 C26 1.323(4) . ?
O1 C2 1.358(3) . ?
O1 Er1 2.273(2) 7 ?
O2 C18 1.248(4) . ?
O3 C20 1.249(4) . ?
O4 C23 1.254(3) . ?
O5 C25 1.249(4) . ?
N1 C9 1.326(4) . ?
N1 C1 1.354(4) . ?
N2 C10 1.319(4) . ?
N2 C11 1.402(4) . ?
C1 C2 1.425(4) . ?
C1 C6 1.434(4) . ?
C2 C3 1.374(4) . ?
C3 C4 1.409(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.411(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.406(5) . ?
C7 C8 1.362(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.459(4) . ?
C11 C12 1.400(4) . ?
C11 C16 1.401(4) . ?
C12 C13 1.382(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(4) . ?
C15 H15 0.9500 . ?
C17 C18 1.523(4) . ?
C18 C19 1.396(5) . ?
C19 C20 1.387(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.544(4) . ?
C22 C23 1.530(4) . ?
C23 C24 1.391(4) . ?
C24 C25 1.393(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.531(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
O1 Er1 O5 105.04(7) 7 . ?
O1 Er1 O3 84.83(7) 7 . ?
O5 Er1 O3 146.04(7) . . ?
O1 Er1 O4 83.27(8) 7 . ?
O5 Er1 O4 71.66(7) . . ?
O3 Er1 O4 77.55(7) . . ?
O1 Er1 O1 71.91(8) 7 . ?
O5 Er1 O1 76.72(8) . . ?
O3 Er1 O1 136.57(7) . . ?
O4 Er1 O1 132.66(7) . . ?
O1 Er1 O2 91.34(7) 7 . ?
O5 Er1 O2 139.15(7) . . ?
O3 Er1 O2 71.11(7) . . ?
O4 Er1 O2 148.55(7) . . ?
O1 Er1 O2 73.28(7) . . ?
O1 Er1 N1 140.40(8) 7 . ?
O5 Er1 N1 69.48(7) . . ?
O3 Er1 N1 122.37(8) . . ?
O4 Er1 N1 127.39(8) . . ?
O1 Er1 N1 68.67(8) . . ?
O2 Er1 N1 74.10(8) . . ?
O1 Er1 N2 154.22(8) 7 . ?
O5 Er1 N2 84.34(8) . . ?
O3 Er1 N2 74.97(8) . . ?
O4 Er1 N2 76.94(8) . . ?
O1 Er1 N2 133.87(7) . . ?
O2 Er1 N2 96.95(8) . . ?
N1 Er1 N2 65.32(8) . . ?
O1 Er1 Er1 36.59(5) 7 7 ?
O5 Er1 Er1 90.79(6) . 7 ?
O3 Er1 Er1 113.62(6) . 7 ?
O4 Er1 Er1 110.71(5) . 7 ?
O1 Er1 Er1 35.31(5) . 7 ?
O2 Er1 Er1 80.44(6) . 7 ?
N1 Er1 Er1 103.92(6) . 7 ?
N2 Er1 Er1 169.17(5) . 7 ?
C10 S1 C16 89.27(15) . . ?
C2 O1 Er1 132.49(19) . 7 ?
C2 O1 Er1 119.23(18) . . ?
Er1 O1 Er1 108.10(8) 7 . ?
C18 O2 Er1 136.0(2) . . ?
C20 O3 Er1 136.2(2) . . ?
C23 O4 Er1 135.28(19) . . ?
C25 O5 Er1 134.1(2) . . ?
C9 N1 C1 119.9(3) . . ?
C9 N1 Er1 123.6(2) . . ?
C1 N1 Er1 116.39(19) . . ?
C10 N2 C11 110.2(3) . . ?
C10 N2 Er1 115.5(2) . . ?
C11 N2 Er1 134.32(19) . . ?
N1 C1 C2 117.9(3) . . ?
N1 C1 C6 120.9(3) . . ?
C2 C1 C6 121.3(3) . . ?
O1 C2 C3 124.8(3) . . ?
O1 C2 C1 117.8(3) . . ?
C3 C2 C1 117.4(3) . . ?
C2 C3 C4 121.6(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 121.8(3) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 124.0(3) . . ?
C7 C6 C1 117.4(3) . . ?
C5 C6 C1 118.6(3) . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 118.4(3) . . ?
C7 C8 H8 120.8 . . ?
C9 C8 H8 120.8 . . ?
N1 C9 C8 122.6(3) . . ?
N1 C9 C10 114.2(3) . . ?
C8 C9 C10 123.2(3) . . ?
N2 C10 C9 121.4(3) . . ?
N2 C10 S1 116.2(2) . . ?
C9 C10 S1 122.4(2) . . ?
C12 C11 C16 119.8(3) . . ?
C12 C11 N2 126.0(3) . . ?
C16 C11 N2 114.2(3) . . ?
C13 C12 C11 117.7(3) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C12 C13 C14 121.9(3) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 121.0(3) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C14 C15 C16 117.5(3) . . ?
C14 C15 H15 121.3 . . ?
C16 C15 H15 121.3 . . ?
C15 C16 C11 122.1(3) . . ?
C15 C16 S1 127.7(2) . . ?
C11 C16 S1 110.1(2) . . ?
F3' C17 F2 126.3(6) . . ?
F3' C17 F2' 112.2(6) . . ?
F2 C17 F2' 64.4(6) . . ?
F3' C17 F1 32.6(5) . . ?
F2 C17 F1 109.0(3) . . ?
F2' C17 F1 134.5(5) . . ?
F3' C17 F3 71.1(5) . . ?
F2 C17 F3 109.0(3) . . ?
F2' C17 F3 48.5(5) . . ?
F1 C17 F3 102.9(3) . . ?
F3' C17 F1' 103.7(6) . . ?
F2 C17 F1' 37.4(5) . . ?
F2' C17 F1' 100.1(6) . . ?
F1 C17 F1' 76.2(5) . . ?
F3 C17 F1' 135.1(6) . . ?
F3' C17 C18 116.2(6) . . ?
F2 C17 C18 112.5(3) . . ?
F2' C17 C18 113.9(5) . . ?
F1 C17 C18 109.9(3) . . ?
F3 C17 C18 113.1(3) . . ?
F1' C17 C18 109.0(6) . . ?
O2 C18 C19 127.3(3) . . ?
O2 C18 C17 114.2(3) . . ?
C19 C18 C17 118.6(3) . . ?
C20 C19 C18 119.5(3) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
O3 C20 C19 127.9(3) . . ?
O3 C20 C21 114.9(3) . . ?
C19 C20 C21 117.1(3) . . ?
F6 C21 F4' 122.0(8) . . ?
F6 C21 F5 109.7(4) . . ?
F4' C21 F5 75.1(8) . . ?
F6 C21 F5' 72.8(7) . . ?
F4' C21 F5' 106.2(7) . . ?
F5 C21 F5' 39.5(7) . . ?
F6 C21 F4 109.1(4) . . ?
F4' C21 F4 28.9(7) . . ?
F5 C21 F4 103.8(3) . . ?
F5' C21 F4 130.3(6) . . ?
F6 C21 F6' 30.7(6) . . ?
F4' C21 F6' 104.1(7) . . ?
F5 C21 F6' 133.1(7) . . ?
F5' C21 F6' 101.7(6) . . ?
F4 C21 F6' 82.6(7) . . ?
F6 C21 C20 112.8(3) . . ?
F4' C21 C20 119.1(8) . . ?
F5 C21 C20 110.3(3) . . ?
F5' C21 C20 113.7(6) . . ?
F4 C21 C20 110.7(3) . . ?
F6' C21 C20 110.4(8) . . ?
F7 C22 F8' 115.3(13) . . ?
F7 C22 F9' 90.3(9) . . ?
F8' C22 F9' 108.2(7) . . ?
F7 C22 F7' 15.7(10) . . ?
F8' C22 F7' 107.2(7) . . ?
F9' C22 F7' 105.9(7) . . ?
F7 C22 F9 107.9(6) . . ?
F8' C22 F9 86.3(8) . . ?
F9' C22 F9 23.5(8) . . ?
F7' C22 F9 122.1(10) . . ?
F7 C22 F8 106.6(5) . . ?
F8' C22 F8 19.4(9) . . ?
F9' C22 F8 127.0(8) . . ?
F7' C22 F8 94.9(11) . . ?
F9 C22 F8 105.7(5) . . ?
F7 C22 C23 115.0(7) . . ?
F8' C22 C23 115.0(9) . . ?
F9' C22 C23 109.8(8) . . ?
F7' C22 C23 110.2(9) . . ?
F9 C22 C23 113.8(5) . . ?
F8 C22 C23 107.3(6) . . ?
O4 C23 C24 127.7(3) . . ?
O4 C23 C22 115.3(2) . . ?
C24 C23 C22 117.0(3) . . ?
C23 C24 C25 119.1(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
O5 C25 C24 127.9(3) . . ?
O5 C25 C26 113.8(3) . . ?
C24 C25 C26 118.3(3) . . ?
F10 C26 F11 106.6(3) . . ?
F10 C26 F12 108.7(3) . . ?
F11 C26 F12 106.1(3) . . ?
F10 C26 C25 113.8(3) . . ?
F11 C26 C25 111.2(3) . . ?
F12 C26 C25 110.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Er1 O1 C2 175.8(2) 7 . . . ?
O5 Er1 O1 C2 -73.28(19) . . . . ?
O3 Er1 O1 C2 114.64(19) . . . . ?
O4 Er1 O1 C2 -122.20(18) . . . . ?
O2 Er1 O1 C2 78.64(19) . . . . ?
N1 Er1 O1 C2 -0.41(18) . . . . ?
N2 Er1 O1 C2 -4.8(2) . . . . ?
Er1 Er1 O1 C2 175.8(2) 7 . . . ?
O1 Er1 O1 Er1 0.0 7 . . 7 ?
O5 Er1 O1 Er1 110.95(9) . . . 7 ?
O3 Er1 O1 Er1 -61.12(13) . . . 7 ?
O4 Er1 O1 Er1 62.04(12) . . . 7 ?
O2 Er1 O1 Er1 -97.12(9) . . . 7 ?
N1 Er1 O1 Er1 -176.18(10) . . . 7 ?
N2 Er1 O1 Er1 179.40(8) . . . 7 ?
O1 Er1 O2 C18 70.1(3) 7 . . . ?
O5 Er1 O2 C18 -174.8(3) . . . . ?
O3 Er1 O2 C18 -13.9(3) . . . . ?
O4 Er1 O2 C18 -9.1(4) . . . . ?
O1 Er1 O2 C18 140.8(3) . . . . ?
N1 Er1 O2 C18 -147.2(3) . . . . ?
N2 Er1 O2 C18 -85.4(3) . . . . ?
Er1 Er1 O2 C18 105.2(3) 7 . . . ?
O1 Er1 O3 C20 -78.5(3) 7 . . . ?
O5 Er1 O3 C20 172.1(3) . . . . ?
O4 Er1 O3 C20 -162.7(3) . . . . ?
O1 Er1 O3 C20 -21.8(3) . . . . ?
O2 Er1 O3 C20 14.7(3) . . . . ?
N1 Er1 O3 C20 70.7(3) . . . . ?
N2 Er1 O3 C20 117.7(3) . . . . ?
Er1 Er1 O3 C20 -55.3(3) 7 . . . ?
O1 Er1 O4 C23 123.3(3) 7 . . . ?
O5 Er1 O4 C23 14.9(3) . . . . ?
O3 Er1 O4 C23 -150.6(3) . . . . ?
O1 Er1 O4 C23 65.5(3) . . . . ?
O2 Er1 O4 C23 -155.2(2) . . . . ?
N1 Er1 O4 C23 -29.2(3) . . . . ?
N2 Er1 O4 C23 -73.4(3) . . . . ?
Er1 Er1 O4 C23 98.6(3) 7 . . . ?
O1 Er1 O5 C25 -100.4(3) 7 . . . ?
O3 Er1 O5 C25 3.1(3) . . . . ?
O4 Er1 O5 C25 -22.9(3) . . . . ?
O1 Er1 O5 C25 -167.2(3) . . . . ?
O2 Er1 O5 C25 149.3(2) . . . . ?
N1 Er1 O5 C25 120.9(3) . . . . ?
N2 Er1 O5 C25 55.2(3) . . . . ?
Er1 Er1 O5 C25 -134.5(3) 7 . . . ?
O1 Er1 N1 C9 179.49(19) 7 . . . ?
O5 Er1 N1 C9 -91.5(2) . . . . ?
O3 Er1 N1 C9 52.7(2) . . . . ?
O4 Er1 N1 C9 -46.7(3) . . . . ?
O1 Er1 N1 C9 -174.8(2) . . . . ?
O2 Er1 N1 C9 107.3(2) . . . . ?
N2 Er1 N1 C9 1.7(2) . . . . ?
Er1 Er1 N1 C9 -177.1(2) 7 . . . ?
O1 Er1 N1 C1 -5.2(3) 7 . . . ?
O5 Er1 N1 C1 83.7(2) . . . . ?
O3 Er1 N1 C1 -132.04(19) . . . . ?
O4 Er1 N1 C1 128.58(19) . . . . ?
O1 Er1 N1 C1 0.46(19) . . . . ?
O2 Er1 N1 C1 -77.4(2) . . . . ?
N2 Er1 N1 C1 177.0(2) . . . . ?
Er1 Er1 N1 C1 -1.8(2) 7 . . . ?
O1 Er1 N2 C10 -178.82(18) 7 . . . ?
O5 Er1 N2 C10 67.9(2) . . . . ?
O3 Er1 N2 C10 -139.2(2) . . . . ?
O4 Er1 N2 C10 140.4(2) . . . . ?
O1 Er1 N2 C10 2.5(2) . . . . ?
O2 Er1 N2 C10 -71.0(2) . . . . ?
N1 Er1 N2 C10 -2.05(18) . . . . ?
Er1 Er1 N2 C10 4.3(4) 7 . . . ?
O1 Er1 N2 C11 2.9(4) 7 . . . ?
O5 Er1 N2 C11 -110.3(3) . . . . ?
O3 Er1 N2 C11 42.5(2) . . . . ?
O4 Er1 N2 C11 -37.9(2) . . . . ?
O1 Er1 N2 C11 -175.8(2) . . . . ?
O2 Er1 N2 C11 110.8(3) . . . . ?
N1 Er1 N2 C11 179.7(3) . . . . ?
Er1 Er1 N2 C11 -173.93(19) 7 . . . ?
C9 N1 C1 C2 175.0(3) . . . . ?
Er1 N1 C1 C2 -0.5(3) . . . . ?
C9 N1 C1 C6 -3.9(4) . . . . ?
Er1 N1 C1 C6 -179.4(2) . . . . ?
Er1 O1 C2 C3 -6.7(4) 7 . . . ?
Er1 O1 C2 C3 178.7(2) . . . . ?
Er1 O1 C2 C1 174.87(18) 7 . . . ?
Er1 O1 C2 C1 0.3(3) . . . . ?
N1 C1 C2 O1 0.1(4) . . . . ?
C6 C1 C2 O1 179.0(2) . . . . ?
N1 C1 C2 C3 -178.4(3) . . . . ?
C6 C1 C2 C3 0.5(4) . . . . ?
O1 C2 C3 C4 -178.2(3) . . . . ?
C1 C2 C3 C4 0.2(4) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
C3 C4 C5 C6 0.5(5) . . . . ?
C4 C5 C6 C7 177.2(3) . . . . ?
C4 C5 C6 C1 0.1(4) . . . . ?
N1 C1 C6 C7 1.0(4) . . . . ?
C2 C1 C6 C7 -177.9(3) . . . . ?
N1 C1 C6 C5 178.2(3) . . . . ?
C2 C1 C6 C5 -0.6(4) . . . . ?
C5 C6 C7 C8 -175.5(3) . . . . ?
C1 C6 C7 C8 1.6(5) . . . . ?
C6 C7 C8 C9 -1.3(5) . . . . ?
C1 N1 C9 C8 4.4(4) . . . . ?
Er1 N1 C9 C8 179.5(2) . . . . ?
C1 N1 C9 C10 -176.2(2) . . . . ?
Er1 N1 C9 C10 -1.1(3) . . . . ?
C7 C8 C9 N1 -1.7(5) . . . . ?
C7 C8 C9 C10 178.9(3) . . . . ?
C11 N2 C10 C9 -178.9(3) . . . . ?
Er1 N2 C10 C9 2.5(3) . . . . ?
C11 N2 C10 S1 1.8(3) . . . . ?
Er1 N2 C10 S1 -176.87(12) . . . . ?
N1 C9 C10 N2 -1.0(4) . . . . ?
C8 C9 C10 N2 178.4(3) . . . . ?
N1 C9 C10 S1 178.3(2) . . . . ?
C8 C9 C10 S1 -2.3(4) . . . . ?
C16 S1 C10 N2 -1.9(2) . . . . ?
C16 S1 C10 C9 178.8(2) . . . . ?
C10 N2 C11 C12 178.3(3) . . . . ?
Er1 N2 C11 C12 -3.3(4) . . . . ?
C10 N2 C11 C16 -0.7(3) . . . . ?
Er1 N2 C11 C16 177.68(19) . . . . ?
C16 C11 C12 C13 1.1(4) . . . . ?
N2 C11 C12 C13 -177.8(3) . . . . ?
C11 C12 C13 C14 -0.2(5) . . . . ?
C12 C13 C14 C15 -0.4(5) . . . . ?
C13 C14 C15 C16 0.3(5) . . . . ?
C14 C15 C16 C11 0.6(4) . . . . ?
C14 C15 C16 S1 178.8(2) . . . . ?
C12 C11 C16 C15 -1.3(4) . . . . ?
N2 C11 C16 C15 177.7(3) . . . . ?
C12 C11 C16 S1 -179.8(2) . . . . ?
N2 C11 C16 S1 -0.7(3) . . . . ?
C10 S1 C16 C15 -176.9(3) . . . . ?
C10 S1 C16 C11 1.4(2) . . . . ?
Er1 O2 C18 C19 10.2(5) . . . . ?
Er1 O2 C18 C17 -171.55(19) . . . . ?
F3' C17 C18 O2 -91.0(7) . . . . ?
F2 C17 C18 O2 65.5(4) . . . . ?
F2' C17 C18 O2 136.4(7) . . . . ?
F1 C17 C18 O2 -56.2(4) . . . . ?
F3 C17 C18 O2 -170.5(3) . . . . ?
F1' C17 C18 O2 25.6(7) . . . . ?
F3' C17 C18 C19 87.4(7) . . . . ?
F2 C17 C18 C19 -116.1(4) . . . . ?
F2' C17 C18 C19 -45.2(7) . . . . ?
F1 C17 C18 C19 122.3(3) . . . . ?
F3 C17 C18 C19 7.9(4) . . . . ?
F1' C17 C18 C19 -156.0(6) . . . . ?
O2 C18 C19 C20 1.7(6) . . . . ?
C17 C18 C19 C20 -176.5(3) . . . . ?
Er1 O3 C20 C19 -11.9(5) . . . . ?
Er1 O3 C20 C21 168.3(2) . . . . ?
C18 C19 C20 O3 -1.0(6) . . . . ?
C18 C19 C20 C21 178.8(3) . . . . ?
O3 C20 C21 F6 6.6(5) . . . . ?
C19 C20 C21 F6 -173.2(5) . . . . ?
O3 C20 C21 F4' 159.8(10) . . . . ?
C19 C20 C21 F4' -20.0(10) . . . . ?
O3 C20 C21 F5 -116.4(4) . . . . ?
C19 C20 C21 F5 63.8(4) . . . . ?
O3 C20 C21 F5' -73.8(9) . . . . ?
C19 C20 C21 F5' 106.4(9) . . . . ?
O3 C20 C21 F4 129.3(3) . . . . ?
C19 C20 C21 F4 -50.5(4) . . . . ?
O3 C20 C21 F6' 39.7(8) . . . . ?
C19 C20 C21 F6' -140.2(8) . . . . ?
Er1 O4 C23 C24 -4.8(5) . . . . ?
Er1 O4 C23 C22 177.38(19) . . . . ?
F7 C22 C23 O4 -33.5(8) . . . . ?
F8' C22 C23 O4 104.0(10) . . . . ?
F9' C22 C23 O4 -133.6(9) . . . . ?
F7' C22 C23 O4 -17.3(9) . . . . ?
F9 C22 C23 O4 -158.7(9) . . . . ?
F8 C22 C23 O4 84.8(7) . . . . ?
F7 C22 C23 C24 148.4(7) . . . . ?
F8' C22 C23 C24 -74.0(10) . . . . ?
F9' C22 C23 C24 48.3(10) . . . . ?
F7' C22 C23 C24 164.6(9) . . . . ?
F9 C22 C23 C24 23.3(9) . . . . ?
F8 C22 C23 C24 -93.2(7) . . . . ?
O4 C23 C24 C25 -8.4(5) . . . . ?
C22 C23 C24 C25 169.4(3) . . . . ?
Er1 O5 C25 C24 21.6(5) . . . . ?
Er1 O5 C25 C26 -159.5(2) . . . . ?
C23 C24 C25 O5 0.0(5) . . . . ?
C23 C24 C25 C26 -178.8(3) . . . . ?
O5 C25 C26 F10 -174.6(3) . . . . ?
C24 C25 C26 F10 4.5(5) . . . . ?
O5 C25 C26 F11 -54.1(4) . . . . ?
C24 C25 C26 F11 124.9(3) . . . . ?
O5 C25 C26 F12 63.2(4) . . . . ?
C24 C25 C26 F12 -117.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.883
_refine_diff_density_min         -1.323
_refine_diff_density_rms         0.137
####################################################################### 
# 
# 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 1413617'
_audit_update_record             
;
2015-09-10 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
#=============================================================
#==============================================================

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H11 Eu F12 N2 O5 S'
_chemical_formula_weight         843.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.754(5)
_cell_length_b                   12.591(3)
_cell_length_c                   20.266(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.94(3)
_cell_angle_gamma                90.00
_cell_volume                     5856(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    9707
_cell_measurement_theta_min      1.8449
_cell_measurement_theta_max      27.8744

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.913
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3264
_exptl_absorpt_coefficient_mu    2.330
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6529
_exptl_absorpt_correction_T_max  0.7674
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(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  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28301
_diffrn_reflns_av_R_equivalents  0.0301
_diffrn_reflns_av_sigmaI/netI    0.0254
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         27.90
_reflns_number_total             6985
_reflns_number_gt                6376
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger.
 The two -CF3 groups in one of the hfac ligands display rotational disorder 
 about C-C bound (C17-C18 for -C17F1F2F3, C20-C21 for -C21F4F5F6), with 
 occupation of 0.868, 0.132 (-C17F1F2F3) and 0.711, 0.289 (-C21F4F5F6) respectively. 
  
 
;

_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)+(0.0362P)²+23.8510P] 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         6985
_refine_ls_number_parameters     444
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0333
_refine_ls_R_factor_gt           0.0297
_refine_ls_wR_factor_ref         0.0738
_refine_ls_wR_factor_gt          0.0719
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.151
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Eu1 Eu 0.329957(6) 0.209833(11) 0.016528(7) 0.01361(6) Uani 1 1 d . . .
S1 S 0.50026(3) -0.03638(6) 0.10752(4) 0.02066(16) Uani 1 1 d . . .
F1 F 0.25510(14) -0.0886(2) -0.15038(16) 0.0473(9) Uani 0.868(4) 1 d PDU A 1
F2 F 0.19094(12) 0.0314(3) -0.1863(3) 0.0846(16) Uani 0.868(4) 1 d PDU A 1
F3 F 0.25148(17) -0.0122(3) -0.24325(14) 0.0633(12) Uani 0.868(4) 1 d PDU A 1
F2' F 0.2018(7) -0.0168(16) -0.1460(10) 0.0846(16) Uani 0.132(4) 1 d PDU A 2
F3' F 0.2110(8) 0.0406(14) -0.2405(7) 0.0792(6) Uani 0.132(4) 1 d PDU A 2
F1' F 0.2642(7) -0.0866(9) -0.1911(9) 0.0473(9) Uani 0.132(4) 1 d PDU A 2
F4 F 0.4168(2) 0.2119(3) -0.2210(2) 0.0459(10) Uani 0.711(7) 1 d PDU A 3
F5 F 0.3650(2) 0.3478(5) -0.2215(3) 0.080(2) Uani 0.711(7) 1 d PDU A 3
F6 F 0.4447(3) 0.3208(5) -0.1405(3) 0.078(2) Uani 0.711(7) 1 d PDU A 3
F4' F 0.3984(5) 0.2493(9) -0.2394(4) 0.0459(10) Uani 0.289(7) 1 d PDU A 4
F5' F 0.3835(7) 0.3855(7) -0.1821(7) 0.080(2) Uani 0.289(7) 1 d PDU A 4
F6' F 0.4545(5) 0.2830(14) -0.1414(8) 0.078(2) Uani 0.289(7) 1 d PDU A 4
F7 F 0.47825(12) 0.4928(2) 0.06230(13) 0.0461(6) Uani 1 1 d . . .
F8 F 0.42758(16) 0.5721(2) 0.11794(19) 0.0665(9) Uani 1 1 d . . .
F9 F 0.50407(15) 0.4899(3) 0.17099(16) 0.0871(14) Uani 1 1 d U . .
F10 F 0.42102(16) 0.2663(3) 0.30598(13) 0.0696(11) Uani 1 1 d . . .
F11 F 0.33200(15) 0.2269(3) 0.26857(15) 0.0662(9) Uani 1 1 d . . .
F12 F 0.39525(17) 0.1159(2) 0.25803(14) 0.0672(10) Uani 1 1 d . . .
O1 O 0.23696(9) 0.15753(17) 0.03115(11) 0.0170(4) Uani 1 1 d . . .
O2 O 0.28701(10) 0.09454(18) -0.07823(12) 0.0216(5) Uani 1 1 d . . .
O3 O 0.37176(10) 0.24320(19) -0.07684(11) 0.0206(4) Uani 1 1 d . . .
O4 O 0.39329(9) 0.35533(17) 0.05961(11) 0.0188(4) Uani 1 1 d . . .
O5 O 0.34435(10) 0.22195(18) 0.13724(11) 0.0200(5) Uani 1 1 d . . .
N1 N 0.33159(11) 0.0296(2) 0.06783(13) 0.0166(5) Uani 1 1 d . . .
N2 N 0.43137(11) 0.1166(2) 0.05175(13) 0.0163(5) Uani 1 1 d . . .
C1 C 0.28044(13) -0.0068(2) 0.07751(15) 0.0173(6) Uani 1 1 d . . .
C2 C 0.23067(13) 0.0615(2) 0.05802(15) 0.0173(6) Uani 1 1 d . . .
C3 C 0.17909(14) 0.0255(3) 0.06978(16) 0.0210(6) Uani 1 1 d . . .
H3 H 0.1453 0.0689 0.0572 0.025 Uiso 1 1 calc R . .
C4 C 0.17571(15) -0.0745(3) 0.10009(17) 0.0242(7) Uani 1 1 d . . .
H4 H 0.1398 -0.0962 0.1082 0.029 Uiso 1 1 calc R . .
C5 C 0.22258(15) -0.1410(3) 0.11813(17) 0.0238(7) Uani 1 1 d . . .
H5 H 0.2190 -0.2083 0.1378 0.029 Uiso 1 1 calc R . .
C6 C 0.27653(14) -0.1084(2) 0.10726(16) 0.0199(6) Uani 1 1 d . . .
C7 C 0.32816(15) -0.1696(3) 0.12637(17) 0.0242(7) Uani 1 1 d . . .
H7 H 0.3271 -0.2387 0.1449 0.029 Uiso 1 1 calc R . .
C8 C 0.37943(15) -0.1302(3) 0.11838(17) 0.0231(6) Uani 1 1 d . . .
H8 H 0.4143 -0.1704 0.1320 0.028 Uiso 1 1 calc R . .
C9 C 0.37954(14) -0.0282(2) 0.08947(15) 0.0185(6) Uani 1 1 d . . .
C10 C 0.43231(13) 0.0230(2) 0.08044(15) 0.0175(6) Uani 1 1 d . . .
C11 C 0.48730(13) 0.1459(2) 0.04822(15) 0.0164(6) Uani 1 1 d . . .
C12 C 0.50202(14) 0.2398(3) 0.01932(16) 0.0189(6) Uani 1 1 d . . .
H12 H 0.4734 0.2920 0.0010 0.023 Uiso 1 1 calc R . .
C13 C 0.55955(14) 0.2540(3) 0.01834(17) 0.0223(6) Uani 1 1 d . . .
H13 H 0.5704 0.3170 -0.0011 0.027 Uiso 1 1 calc R . .
C14 C 0.60226(14) 0.1776(3) 0.04537(17) 0.0236(7) Uani 1 1 d . . .
H14 H 0.6413 0.1895 0.0435 0.028 Uiso 1 1 calc R . .
C15 C 0.58857(13) 0.0856(3) 0.07449(17) 0.0222(6) Uani 1 1 d . . .
H15 H 0.6175 0.0340 0.0929 0.027 Uiso 1 1 calc R . .
C16 C 0.53043(13) 0.0710(3) 0.07592(15) 0.0186(6) Uani 1 1 d . . .
C17 C 0.24418(15) 0.0054(3) -0.18013(18) 0.0297(8) Uani 1 1 d D . .
C18 C 0.28648(14) 0.0890(3) -0.14028(17) 0.0226(7) Uani 1 1 d . A .
C19 C 0.32019(18) 0.1468(3) -0.17408(17) 0.0308(8) Uani 1 1 d . . .
H19 H 0.3155 0.1365 -0.2216 0.037 Uiso 1 1 calc R A .
C20 C 0.36082(16) 0.2199(3) -0.13879(17) 0.0244(7) Uani 1 1 d . A .
C21 C 0.39734(18) 0.2803(3) -0.17914(18) 0.0354(9) Uani 1 1 d D . .
C22 C 0.45919(17) 0.4850(3) 0.11749(18) 0.0289(8) Uani 1 1 d . . .
C23 C 0.42174(13) 0.3862(2) 0.11738(16) 0.0182(6) Uani 1 1 d . . .
C24 C 0.42153(14) 0.3432(3) 0.18035(16) 0.0222(7) Uani 1 1 d . . .
H24 H 0.4483 0.3685 0.2205 0.027 Uiso 1 1 calc R . .
C25 C 0.38213(14) 0.2630(3) 0.18500(16) 0.0194(6) Uani 1 1 d . . .
C26 C 0.38328(19) 0.2185(3) 0.25553(19) 0.0325(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
Eu1 O1 2.336(2) 7 ?
Eu1 O5 2.386(2) . ?
Eu1 O4 2.388(2) . ?
Eu1 O3 2.390(2) . ?
Eu1 O1 2.396(2) . ?
Eu1 O2 2.414(2) . ?
Eu1 N1 2.492(3) . ?
Eu1 N2 2.608(3) . ?
Eu1 Eu1 3.8195(8) 7 ?
S1 C16 1.729(3) . ?
S1 C10 1.734(3) . ?
F1 C17 1.323(4) . ?
F2 C17 1.281(4) . ?
F3 C17 1.353(5) . ?
F2' C17 1.388(10) . ?
F3' C17 1.348(9) . ?
F1' C17 1.293(9) . ?
F4 C21 1.370(5) . ?
F5 C21 1.307(5) . ?
F6 C21 1.299(6) . ?
F4' C21 1.288(8) . ?
F5' C21 1.361(8) . ?
F6' C21 1.376(9) . ?
F7 C22 1.314(4) . ?
F8 C22 1.331(5) . ?
F9 C22 1.311(4) . ?
F10 C26 1.319(5) . ?
F11 C26 1.316(5) . ?
F12 C26 1.320(5) . ?
O1 C2 1.350(3) . ?
O1 Eu1 2.336(2) 7 ?
O2 C18 1.256(4) . ?
O3 C20 1.250(4) . ?
O4 C23 1.253(4) . ?
O5 C25 1.249(4) . ?
N1 C9 1.327(4) . ?
N1 C1 1.360(4) . ?
N2 C10 1.312(4) . ?
N2 C11 1.398(4) . ?
C1 C6 1.427(4) . ?
C1 C2 1.433(4) . ?
C2 C3 1.384(4) . ?
C3 C4 1.412(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.365(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.416(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.415(5) . ?
C7 C8 1.363(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.412(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.462(4) . ?
C11 C16 1.399(4) . ?
C11 C12 1.403(4) . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.376(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(4) . ?
C15 H15 0.9500 . ?
C17 C18 1.533(5) . ?
C18 C19 1.387(5) . ?
C19 C20 1.390(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.538(5) . ?
C22 C23 1.529(4) . ?
C23 C24 1.388(4) . ?
C24 C25 1.397(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.529(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
O1 Eu1 O5 106.30(8) 7 . ?
O1 Eu1 O4 84.27(8) 7 . ?
O5 Eu1 O4 70.49(8) . . ?
O1 Eu1 O3 85.65(8) 7 . ?
O5 Eu1 O3 145.24(7) . . ?
O4 Eu1 O3 78.66(8) . . ?
O1 Eu1 O1 72.35(8) 7 . ?
O5 Eu1 O1 77.51(8) . . ?
O4 Eu1 O1 132.82(8) . . ?
O3 Eu1 O1 136.96(8) . . ?
O1 Eu1 O2 89.88(8) 7 . ?
O5 Eu1 O2 140.68(8) . . ?
O4 Eu1 O2 148.14(8) . . ?
O3 Eu1 O2 69.66(8) . . ?
O1 Eu1 O2 73.69(8) . . ?
O1 Eu1 N1 139.40(8) 7 . ?
O5 Eu1 N1 69.38(8) . . ?
O4 Eu1 N1 127.25(8) . . ?
O3 Eu1 N1 121.70(8) . . ?
O1 Eu1 N1 67.28(8) . . ?
O2 Eu1 N1 75.06(8) . . ?
O1 Eu1 N2 156.46(8) 7 . ?
O5 Eu1 N2 82.54(8) . . ?
O4 Eu1 N2 78.16(8) . . ?
O3 Eu1 N2 75.69(8) . . ?
O1 Eu1 N2 131.18(8) . . ?
O2 Eu1 N2 96.78(8) . . ?
N1 Eu1 N2 64.03(8) . . ?
O1 Eu1 Eu1 36.70(5) 7 7 ?
O5 Eu1 Eu1 92.07(6) . 7 ?
O4 Eu1 Eu1 111.42(6) . 7 ?
O3 Eu1 Eu1 114.33(6) . 7 ?
O1 Eu1 Eu1 35.65(5) . 7 ?
O2 Eu1 Eu1 79.78(6) . 7 ?
N1 Eu1 Eu1 102.83(6) . 7 ?
N2 Eu1 Eu1 166.83(6) . 7 ?
C16 S1 C10 89.23(15) . . ?
C2 O1 Eu1 132.29(18) . 7 ?
C2 O1 Eu1 119.84(18) . . ?
Eu1 O1 Eu1 107.64(8) 7 . ?
C18 O2 Eu1 136.3(2) . . ?
C20 O3 Eu1 137.1(2) . . ?
C23 O4 Eu1 135.8(2) . . ?
C25 O5 Eu1 134.9(2) . . ?
C9 N1 C1 119.3(3) . . ?
C9 N1 Eu1 123.8(2) . . ?
C1 N1 Eu1 116.69(19) . . ?
C10 N2 C11 110.6(3) . . ?
C10 N2 Eu1 115.8(2) . . ?
C11 N2 Eu1 133.6(2) . . ?
N1 C1 C6 121.4(3) . . ?
N1 C1 C2 117.5(3) . . ?
C6 C1 C2 121.0(3) . . ?
O1 C2 C3 123.9(3) . . ?
O1 C2 C1 118.7(3) . . ?
C3 C2 C1 117.4(3) . . ?
C2 C3 C4 121.3(3) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 121.9(3) . . ?
C5 C4 H4 119.0 . . ?
C3 C4 H4 119.0 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 123.7(3) . . ?
C7 C6 C1 117.2(3) . . ?
C5 C6 C1 119.0(3) . . ?
C8 C7 C6 120.4(3) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C7 C8 C9 118.6(3) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N1 C9 C8 122.9(3) . . ?
N1 C9 C10 114.0(3) . . ?
C8 C9 C10 123.1(3) . . ?
N2 C10 C9 122.3(3) . . ?
N2 C10 S1 115.8(2) . . ?
C9 C10 S1 121.9(2) . . ?
N2 C11 C16 114.2(3) . . ?
N2 C11 C12 125.9(3) . . ?
C16 C11 C12 120.0(3) . . ?
C13 C12 C11 117.9(3) . . ?
C13 C12 H12 121.0 . . ?
C11 C12 H12 121.0 . . ?
C12 C13 C14 121.5(3) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 121.2(3) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 117.6(3) . . ?
C14 C15 H15 121.2 . . ?
C16 C15 H15 121.2 . . ?
C11 C16 C15 121.8(3) . . ?
C11 C16 S1 110.2(2) . . ?
C15 C16 S1 128.0(3) . . ?
F2 C17 F1' 127.6(9) . . ?
F2 C17 F1 110.2(4) . . ?
F1' C17 F1 40.5(8) . . ?
F2 C17 F3' 59.7(8) . . ?
F1' C17 F3' 107.1(8) . . ?
F1 C17 F3' 135.1(8) . . ?
F2 C17 F3 108.3(3) . . ?
F1' C17 F3 63.1(8) . . ?
F1 C17 F3 103.1(3) . . ?
F3' C17 F3 52.0(8) . . ?
F2 C17 F2' 43.6(8) . . ?
F1' C17 F2' 104.6(8) . . ?
F1 C17 F2' 71.0(8) . . ?
F3' C17 F2' 100.8(7) . . ?
F3 C17 F2' 136.4(9) . . ?
F2 C17 C18 111.9(3) . . ?
F1' C17 C18 119.0(8) . . ?
F1 C17 C18 110.4(3) . . ?
F3' C17 C18 113.8(8) . . ?
F3 C17 C18 112.6(3) . . ?
F2' C17 C18 109.7(9) . . ?
O2 C18 C19 127.4(3) . . ?
O2 C18 C17 113.7(3) . . ?
C19 C18 C17 118.9(3) . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
O3 C20 C19 127.5(3) . . ?
O3 C20 C21 114.7(3) . . ?
C19 C20 C21 117.8(3) . . ?
F4' C21 F6 117.7(8) . . ?
F4' C21 F5 74.1(5) . . ?
F6 C21 F5 114.3(5) . . ?
F4' C21 F5' 108.4(6) . . ?
F6 C21 F5' 78.8(8) . . ?
F5 C21 F5' 41.0(6) . . ?
F4' C21 F4 29.6(5) . . ?
F6 C21 F4 104.0(5) . . ?
F5 C21 F4 103.7(4) . . ?
F5' C21 F4 134.4(6) . . ?
F4' C21 F6' 106.0(8) . . ?
F6 C21 F6' 22.7(8) . . ?
F5 C21 F6' 132.6(9) . . ?
F5' C21 F6' 101.1(7) . . ?
F4 C21 F6' 85.3(8) . . ?
F4' C21 C20 120.4(6) . . ?
F6 C21 C20 113.2(4) . . ?
F5 C21 C20 110.8(4) . . ?
F5' C21 C20 110.0(6) . . ?
F4 C21 C20 110.1(3) . . ?
F6' C21 C20 109.2(10) . . ?
F9 C22 F7 108.4(3) . . ?
F9 C22 F8 107.2(4) . . ?
F7 C22 F8 105.3(3) . . ?
F9 C22 C23 112.8(3) . . ?
F7 C22 C23 112.8(3) . . ?
F8 C22 C23 110.0(3) . . ?
O4 C23 C24 127.6(3) . . ?
O4 C23 C22 115.3(3) . . ?
C24 C23 C22 117.1(3) . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
O5 C25 C24 127.3(3) . . ?
O5 C25 C26 114.2(3) . . ?
C24 C25 C26 118.5(3) . . ?
F11 C26 F10 106.7(4) . . ?
F11 C26 F12 105.8(4) . . ?
F10 C26 F12 108.7(4) . . ?
F11 C26 C25 111.3(3) . . ?
F10 C26 C25 113.7(3) . . ?
F12 C26 C25 110.2(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Eu1 O1 C2 175.1(3) 7 . . . ?
O5 Eu1 O1 C2 -73.0(2) . . . . ?
O4 Eu1 O1 C2 -120.8(2) . . . . ?
O3 Eu1 O1 C2 112.3(2) . . . . ?
O2 Eu1 O1 C2 79.9(2) . . . . ?
N1 Eu1 O1 C2 -0.4(2) . . . . ?
N2 Eu1 O1 C2 -4.8(2) . . . . ?
Eu1 Eu1 O1 C2 175.1(3) 7 . . . ?
O1 Eu1 O1 Eu1 0.0 7 . . 7 ?
O5 Eu1 O1 Eu1 111.85(10) . . . 7 ?
O4 Eu1 O1 Eu1 64.05(13) . . . 7 ?
O3 Eu1 O1 Eu1 -62.79(14) . . . 7 ?
O2 Eu1 O1 Eu1 -95.21(10) . . . 7 ?
N1 Eu1 O1 Eu1 -175.51(11) . . . 7 ?
N2 Eu1 O1 Eu1 -179.90(8) . . . 7 ?
O1 Eu1 O2 C18 72.9(3) 7 . . . ?
O5 Eu1 O2 C18 -170.9(3) . . . . ?
O4 Eu1 O2 C18 -6.0(4) . . . . ?
O3 Eu1 O2 C18 -12.5(3) . . . . ?
O1 Eu1 O2 C18 144.5(3) . . . . ?
N1 Eu1 O2 C18 -145.2(3) . . . . ?
N2 Eu1 O2 C18 -84.5(3) . . . . ?
Eu1 Eu1 O2 C18 108.4(3) 7 . . . ?
O1 Eu1 O3 C20 -78.5(3) 7 . . . ?
O5 Eu1 O3 C20 168.9(3) . . . . ?
O4 Eu1 O3 C20 -163.5(3) . . . . ?
O1 Eu1 O3 C20 -20.3(4) . . . . ?
O2 Eu1 O3 C20 13.0(3) . . . . ?
N1 Eu1 O3 C20 69.5(3) . . . . ?
N2 Eu1 O3 C20 116.0(3) . . . . ?
Eu1 Eu1 O3 C20 -55.0(3) 7 . . . ?
O1 Eu1 O4 C23 123.4(3) 7 . . . ?
O5 Eu1 O4 C23 13.8(3) . . . . ?
O3 Eu1 O4 C23 -149.9(3) . . . . ?
O1 Eu1 O4 C23 63.9(3) . . . . ?
O2 Eu1 O4 C23 -156.1(3) . . . . ?
N1 Eu1 O4 C23 -28.6(3) . . . . ?
N2 Eu1 O4 C23 -72.4(3) . . . . ?
Eu1 Eu1 O4 C23 98.2(3) 7 . . . ?
O1 Eu1 O5 C25 -98.7(3) 7 . . . ?
O4 Eu1 O5 C25 -21.1(3) . . . . ?
O3 Eu1 O5 C25 7.7(4) . . . . ?
O1 Eu1 O5 C25 -165.9(3) . . . . ?
O2 Eu1 O5 C25 150.6(3) . . . . ?
N1 Eu1 O5 C25 124.0(3) . . . . ?
N2 Eu1 O5 C25 58.9(3) . . . . ?
Eu1 Eu1 O5 C25 -133.1(3) 7 . . . ?
O1 Eu1 N1 C9 178.1(2) 7 . . . ?
O5 Eu1 N1 C9 -90.6(2) . . . . ?
O4 Eu1 N1 C9 -47.9(3) . . . . ?
O3 Eu1 N1 C9 52.4(3) . . . . ?
O1 Eu1 N1 C9 -175.3(3) . . . . ?
O2 Eu1 N1 C9 106.4(2) . . . . ?
N2 Eu1 N1 C9 1.0(2) . . . . ?
Eu1 Eu1 N1 C9 -178.0(2) 7 . . . ?
O1 Eu1 N1 C1 -6.1(3) 7 . . . ?
O5 Eu1 N1 C1 85.1(2) . . . . ?
O4 Eu1 N1 C1 127.9(2) . . . . ?
O3 Eu1 N1 C1 -131.8(2) . . . . ?
O1 Eu1 N1 C1 0.5(2) . . . . ?
O2 Eu1 N1 C1 -77.8(2) . . . . ?
N2 Eu1 N1 C1 176.8(2) . . . . ?
Eu1 Eu1 N1 C1 -2.2(2) 7 . . . ?
O1 Eu1 N2 C10 -177.0(2) 7 . . . ?
O5 Eu1 N2 C10 68.9(2) . . . . ?
O4 Eu1 N2 C10 140.4(2) . . . . ?
O3 Eu1 N2 C10 -138.5(2) . . . . ?
O1 Eu1 N2 C10 2.7(3) . . . . ?
O2 Eu1 N2 C10 -71.5(2) . . . . ?
N1 Eu1 N2 C10 -1.8(2) . . . . ?
Eu1 Eu1 N2 C10 2.5(4) 7 . . . ?
O1 Eu1 N2 C11 4.7(4) 7 . . . ?
O5 Eu1 N2 C11 -109.4(3) . . . . ?
O4 Eu1 N2 C11 -37.9(3) . . . . ?
O3 Eu1 N2 C11 43.3(3) . . . . ?
O1 Eu1 N2 C11 -175.5(2) . . . . ?
O2 Eu1 N2 C11 110.2(3) . . . . ?
N1 Eu1 N2 C11 180.0(3) . . . . ?
Eu1 Eu1 N2 C11 -175.80(18) 7 . . . ?
C9 N1 C1 C6 -3.3(4) . . . . ?
Eu1 N1 C1 C6 -179.2(2) . . . . ?
C9 N1 C1 C2 175.5(3) . . . . ?
Eu1 N1 C1 C2 -0.5(4) . . . . ?
Eu1 O1 C2 C3 -7.8(4) 7 . . . ?
Eu1 O1 C2 C3 178.5(2) . . . . ?
Eu1 O1 C2 C1 174.0(2) 7 . . . ?
Eu1 O1 C2 C1 0.3(4) . . . . ?
N1 C1 C2 O1 0.1(4) . . . . ?
C6 C1 C2 O1 178.9(3) . . . . ?
N1 C1 C2 C3 -178.1(3) . . . . ?
C6 C1 C2 C3 0.6(4) . . . . ?
O1 C2 C3 C4 -177.9(3) . . . . ?
C1 C2 C3 C4 0.3(5) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C7 177.7(3) . . . . ?
C4 C5 C6 C1 -0.1(5) . . . . ?
N1 C1 C6 C7 0.1(5) . . . . ?
C2 C1 C6 C7 -178.6(3) . . . . ?
N1 C1 C6 C5 178.0(3) . . . . ?
C2 C1 C6 C5 -0.7(5) . . . . ?
C5 C6 C7 C8 -175.7(3) . . . . ?
C1 C6 C7 C8 2.2(5) . . . . ?
C6 C7 C8 C9 -1.2(5) . . . . ?
C1 N1 C9 C8 4.4(5) . . . . ?
Eu1 N1 C9 C8 180.0(2) . . . . ?
C1 N1 C9 C10 -175.9(3) . . . . ?
Eu1 N1 C9 C10 -0.2(4) . . . . ?
C7 C8 C9 N1 -2.1(5) . . . . ?
C7 C8 C9 C10 178.1(3) . . . . ?
C11 N2 C10 C9 -178.8(3) . . . . ?
Eu1 N2 C10 C9 2.6(4) . . . . ?
C11 N2 C10 S1 1.6(3) . . . . ?
Eu1 N2 C10 S1 -177.09(13) . . . . ?
N1 C9 C10 N2 -1.7(4) . . . . ?
C8 C9 C10 N2 178.1(3) . . . . ?
N1 C9 C10 S1 178.0(2) . . . . ?
C8 C9 C10 S1 -2.2(4) . . . . ?
C16 S1 C10 N2 -1.7(3) . . . . ?
C16 S1 C10 C9 178.6(3) . . . . ?
C10 N2 C11 C16 -0.5(4) . . . . ?
Eu1 N2 C11 C16 177.8(2) . . . . ?
C10 N2 C11 C12 178.5(3) . . . . ?
Eu1 N2 C11 C12 -3.2(5) . . . . ?
N2 C11 C12 C13 -177.9(3) . . . . ?
C16 C11 C12 C13 1.1(5) . . . . ?
C11 C12 C13 C14 -0.1(5) . . . . ?
C12 C13 C14 C15 -0.6(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
N2 C11 C16 C15 177.7(3) . . . . ?
C12 C11 C16 C15 -1.5(5) . . . . ?
N2 C11 C16 S1 -0.7(3) . . . . ?
C12 C11 C16 S1 -179.8(2) . . . . ?
C14 C15 C16 C11 0.8(5) . . . . ?
C14 C15 C16 S1 178.8(3) . . . . ?
C10 S1 C16 C11 1.2(2) . . . . ?
C10 S1 C16 C15 -177.0(3) . . . . ?
Eu1 O2 C18 C19 9.7(6) . . . . ?
Eu1 O2 C18 C17 -172.1(2) . . . . ?
F2 C17 C18 O2 68.5(4) . . . . ?
F1' C17 C18 O2 -98.5(10) . . . . ?
F1 C17 C18 O2 -54.6(4) . . . . ?
F3' C17 C18 O2 133.8(10) . . . . ?
F3 C17 C18 O2 -169.3(3) . . . . ?
F2' C17 C18 O2 21.8(10) . . . . ?
F2 C17 C18 C19 -113.1(5) . . . . ?
F1' C17 C18 C19 79.9(10) . . . . ?
F1 C17 C18 C19 123.8(4) . . . . ?
F3' C17 C18 C19 -47.8(10) . . . . ?
F3 C17 C18 C19 9.1(5) . . . . ?
F2' C17 C18 C19 -159.8(9) . . . . ?
O2 C18 C19 C20 1.0(6) . . . . ?
C17 C18 C19 C20 -177.2(3) . . . . ?
Eu1 O3 C20 C19 -10.5(6) . . . . ?
Eu1 O3 C20 C21 169.6(2) . . . . ?
C18 C19 C20 O3 -0.7(6) . . . . ?
C18 C19 C20 C21 179.2(3) . . . . ?
O3 C20 C21 F4' 166.5(7) . . . . ?
C19 C20 C21 F4' -13.4(8) . . . . ?
O3 C20 C21 F6 19.7(6) . . . . ?
C19 C20 C21 F6 -160.2(5) . . . . ?
O3 C20 C21 F5 -110.2(5) . . . . ?
C19 C20 C21 F5 69.9(5) . . . . ?
O3 C20 C21 F5' -66.4(8) . . . . ?
C19 C20 C21 F5' 113.7(8) . . . . ?
O3 C20 C21 F4 135.7(4) . . . . ?
C19 C20 C21 F4 -44.2(5) . . . . ?
O3 C20 C21 F6' 43.6(8) . . . . ?
C19 C20 C21 F6' -136.3(8) . . . . ?
Eu1 O4 C23 C24 -5.0(5) . . . . ?
Eu1 O4 C23 C22 177.2(2) . . . . ?
F9 C22 C23 O4 -154.0(4) . . . . ?
F7 C22 C23 O4 -30.7(4) . . . . ?
F8 C22 C23 O4 86.4(4) . . . . ?
F9 C22 C23 C24 28.0(5) . . . . ?
F7 C22 C23 C24 151.2(3) . . . . ?
F8 C22 C23 C24 -91.6(4) . . . . ?
O4 C23 C24 C25 -7.2(5) . . . . ?
C22 C23 C24 C25 170.6(3) . . . . ?
Eu1 O5 C25 C24 20.1(5) . . . . ?
Eu1 O5 C25 C26 -160.5(2) . . . . ?
C23 C24 C25 O5 -0.3(6) . . . . ?
C23 C24 C25 C26 -179.6(3) . . . . ?
O5 C25 C26 F11 -55.9(4) . . . . ?
C24 C25 C26 F11 123.6(4) . . . . ?
O5 C25 C26 F10 -176.4(4) . . . . ?
C24 C25 C26 F10 3.0(5) . . . . ?
O5 C25 C26 F12 61.3(5) . . . . ?
C24 C25 C26 F12 -119.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.455
_refine_diff_density_min         -1.332
_refine_diff_density_rms         0.111
####################################################################### 
# 
# 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 1413618'
_audit_update_record             
;
2015-09-10 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;
#=============================================================
#=============================================================  

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H11 F12 Lu N2 O5 S'
_chemical_formula_weight         866.40

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   C2/c

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

_cell_length_a                   23.323(5)
_cell_length_b                   12.666(3)
_cell_length_c                   20.143(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.32(3)
_cell_angle_gamma                90.00
_cell_volume                     5739(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8850
_cell_measurement_theta_min      1.8369
_cell_measurement_theta_max      27.8704

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3328
_exptl_absorpt_coefficient_mu    3.632
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.5303
_exptl_absorpt_correction_T_max  0.6697
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(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  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28997
_diffrn_reflns_av_R_equivalents  0.0466
_diffrn_reflns_av_sigmaI/netI    0.0422
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         27.94
_reflns_number_total             6849
_reflns_number_gt                6004
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 The two -CF3 groups in one of the hfac ligands display rotational disorder 
 about C-C bound (C17-C18 for -C17F1F2F3, C20-C21 for -C21F4F5F6), with 
 occupation of 0.743, 0.257 (-C17F1F2F3) and 0.861, 0.139 (-C21F4F5F6) respectively.
;

_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)+(0.0402P)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         6849
_refine_ls_number_parameters     480
_refine_ls_number_restraints     120
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0286
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0750
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.168
_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
Lu1 Lu 0.328221(6) 0.206156(10) 0.017051(7) 0.01336(6) Uani 1 1 d . . .
S1 S 0.50080(4) -0.03075(7) 0.10843(5) 0.02182(19) Uani 1 1 d . . .
F1 F 0.2551(2) -0.0928(3) -0.1440(3) 0.0387(13) Uani 0.743(11) 1 d PDU A 1
F2 F 0.18600(17) 0.0208(4) -0.1754(4) 0.069(2) Uani 0.743(11) 1 d PDU A 1
F3 F 0.2445(3) -0.0139(4) -0.23843(18) 0.0573(19) Uani 0.743(11) 1 d PDU A 1
F1' F 0.1946(5) -0.0143(11) -0.1393(6) 0.044(4) Uani 0.257(11) 1 d PDU A 2
F2' F 0.2070(6) 0.0327(9) -0.2345(4) 0.044(4) Uani 0.257(11) 1 d PDU A 2
F3' F 0.2604(6) -0.0909(8) -0.1766(9) 0.057(5) Uani 0.257(11) 1 d PDU A 2
F4 F 0.4184(2) 0.2103(2) -0.2126(2) 0.0433(12) Uani 0.861(13) 1 d PDU A 3
F5 F 0.35632(18) 0.3351(4) -0.2266(2) 0.0475(14) Uani 0.861(13) 1 d PDU A 3
F6 F 0.4324(3) 0.3382(6) -0.14054(19) 0.073(2) Uani 0.861(13) 1 d PDU A 3
F4' F 0.3980(11) 0.236(2) -0.2375(9) 0.049(8) Uani 0.139(13) 1 d PDU A 4
F5' F 0.3746(10) 0.3763(12) -0.1927(14) 0.039(7) Uani 0.139(13) 1 d PDU A 4
F6' F 0.4503(6) 0.2885(19) -0.1403(10) 0.035(6) Uani 0.139(13) 1 d PDU A 4
F7 F 0.47578(12) 0.48546(19) 0.05717(13) 0.0446(7) Uani 1 1 d . . .
F8 F 0.43200(15) 0.56018(19) 0.12332(17) 0.0667(10) Uani 1 1 d . . .
F9 F 0.50982(14) 0.4710(3) 0.16543(16) 0.0838(13) Uani 1 1 d U . .
F10 F 0.41427(15) 0.2629(3) 0.30451(13) 0.0646(10) Uani 1 1 d . . .
F11 F 0.32352(15) 0.2252(3) 0.26276(15) 0.0630(9) Uani 1 1 d . . .
F12 F 0.38899(16) 0.1135(2) 0.25600(13) 0.0609(9) Uani 1 1 d . . .
O1 O 0.23479(10) 0.16356(17) 0.02933(11) 0.0151(5) Uani 1 1 d . . .
O2 O 0.28511(11) 0.09176(18) -0.07226(12) 0.0200(5) Uani 1 1 d . . .
O3 O 0.36929(11) 0.23872(19) -0.07320(12) 0.0191(5) Uani 1 1 d . . .
O4 O 0.39203(10) 0.34484(18) 0.05710(11) 0.0168(5) Uani 1 1 d . . .
O5 O 0.33921(11) 0.22102(18) 0.13321(12) 0.0197(5) Uani 1 1 d . . .
N1 N 0.32907(12) 0.0347(2) 0.06799(14) 0.0167(6) Uani 1 1 d . . .
N2 N 0.42958(12) 0.1198(2) 0.05067(14) 0.0159(6) Uani 1 1 d . . .
C1 C 0.27710(15) 0.0001(3) 0.07737(17) 0.0177(7) Uani 1 1 d . . .
C2 C 0.22674(15) 0.0686(3) 0.05720(16) 0.0165(7) Uani 1 1 d . . .
C3 C 0.17434(16) 0.0340(3) 0.06849(17) 0.0202(7) Uani 1 1 d . . .
H3 H 0.1401 0.0776 0.0553 0.024 Uiso 1 1 calc R . .
C4 C 0.17009(17) -0.0648(3) 0.09906(18) 0.0227(8) Uani 1 1 d . . .
H4 H 0.1332 -0.0855 0.1066 0.027 Uiso 1 1 calc R . .
C5 C 0.21752(17) -0.1311(3) 0.11800(18) 0.0235(8) Uani 1 1 d . . .
H5 H 0.2134 -0.1979 0.1377 0.028 Uiso 1 1 calc R . .
C6 C 0.27268(16) -0.1002(3) 0.10827(17) 0.0199(7) Uani 1 1 d . . .
C7 C 0.32516(18) -0.1603(3) 0.12907(19) 0.0263(8) Uani 1 1 d . . .
H7 H 0.3240 -0.2281 0.1489 0.032 Uiso 1 1 calc R . .
C8 C 0.37746(17) -0.1224(3) 0.12109(18) 0.0236(8) Uani 1 1 d . . .
H8 H 0.4130 -0.1626 0.1357 0.028 Uiso 1 1 calc R . .
C9 C 0.37799(15) -0.0229(3) 0.09097(16) 0.0176(7) Uani 1 1 d . . .
C10 C 0.43145(15) 0.0275(3) 0.08092(17) 0.0181(7) Uani 1 1 d . . .
C11 C 0.48659(15) 0.1490(3) 0.04599(17) 0.0179(7) Uani 1 1 d . . .
C12 C 0.50109(16) 0.2406(3) 0.01543(18) 0.0189(7) Uani 1 1 d . . .
H12 H 0.4717 0.2920 -0.0037 0.023 Uiso 1 1 calc R . .
C13 C 0.55978(16) 0.2540(3) 0.01394(18) 0.0221(8) Uani 1 1 d . . .
H13 H 0.5705 0.3158 -0.0067 0.027 Uiso 1 1 calc R . .
C14 C 0.60351(17) 0.1792(3) 0.04188(19) 0.0242(8) Uani 1 1 d . . .
H14 H 0.6432 0.1904 0.0394 0.029 Uiso 1 1 calc R . .
C15 C 0.58977(16) 0.0892(3) 0.07301(19) 0.0239(8) Uani 1 1 d . . .
H15 H 0.6194 0.0385 0.0926 0.029 Uiso 1 1 calc R . .
C16 C 0.53089(16) 0.0752(3) 0.07473(17) 0.0194(7) Uani 1 1 d . . .
C17 C 0.23984(17) 0.0016(3) -0.17304(18) 0.0285(9) Uani 1 1 d D . .
C18 C 0.28271(16) 0.0861(3) -0.13480(18) 0.0214(8) Uani 1 1 d . A .
C19 C 0.31523(18) 0.1441(3) -0.17087(18) 0.0280(9) Uani 1 1 d . . .
H19 H 0.3091 0.1341 -0.2190 0.034 Uiso 1 1 calc R A .
C20 C 0.35672(17) 0.2165(3) -0.13566(19) 0.0213(8) Uani 1 1 d . A .
C21 C 0.39275(17) 0.2768(3) -0.17812(18) 0.0266(9) Uani 1 1 d D . .
C22 C 0.46054(18) 0.4727(3) 0.11524(19) 0.0260(8) Uani 1 1 d . . .
C23 C 0.42147(14) 0.3762(3) 0.11523(17) 0.0167(7) Uani 1 1 d . . .
C24 C 0.42097(16) 0.3347(3) 0.17878(18) 0.0221(8) Uani 1 1 d . . .
H24 H 0.4492 0.3575 0.2194 0.026 Uiso 1 1 calc R . .
C25 C 0.37825(16) 0.2587(3) 0.18210(18) 0.0185(7) Uani 1 1 d . . .
C26 C 0.3772(2) 0.2156(3) 0.2525(2) 0.0294(9) 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
Lu1 O1 2.243(2) 7 ?
Lu1 O5 2.293(2) . ?
Lu1 O3 2.305(2) . ?
Lu1 O4 2.306(2) . ?
Lu1 O1 2.321(2) . ?
Lu1 O2 2.322(2) . ?
Lu1 N1 2.399(3) . ?
Lu1 N2 2.529(3) . ?
Lu1 Lu1 3.7004(8) 7 ?
S1 C10 1.730(3) . ?
S1 C16 1.734(4) . ?
F1 C17 1.338(5) . ?
F2 C17 1.267(5) . ?
F3 C17 1.364(5) . ?
F1' C17 1.411(8) . ?
F2' C17 1.331(7) . ?
F3' C17 1.276(8) . ?
F4 C21 1.330(4) . ?
F5 C21 1.335(5) . ?
F6 C21 1.290(5) . ?
F4' C21 1.337(9) . ?
F5' C21 1.338(9) . ?
F6' C21 1.364(9) . ?
F7 C22 1.319(4) . ?
F8 C22 1.324(5) . ?
F9 C22 1.315(4) . ?
F10 C26 1.313(5) . ?
F11 C26 1.326(5) . ?
F12 C26 1.320(4) . ?
O1 C2 1.361(4) . ?
O1 Lu1 2.243(2) 7 ?
O2 C18 1.248(4) . ?
O3 C20 1.246(4) . ?
O4 C23 1.255(4) . ?
O5 C25 1.246(4) . ?
N1 C9 1.330(4) . ?
N1 C1 1.349(4) . ?
N2 C10 1.314(4) . ?
N2 C11 1.407(4) . ?
C1 C6 1.430(5) . ?
C1 C2 1.431(5) . ?
C2 C3 1.373(5) . ?
C3 C4 1.409(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.361(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.407(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.408(5) . ?
C7 C8 1.359(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.461(5) . ?
C11 C12 1.396(5) . ?
C11 C16 1.400(5) . ?
C12 C13 1.387(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.397(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(5) . ?
C15 H15 0.9500 . ?
C17 C18 1.527(5) . ?
C18 C19 1.390(5) . ?
C19 C20 1.385(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.549(5) . ?
C22 C23 1.525(5) . ?
C23 C24 1.387(5) . ?
C24 C25 1.399(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.527(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
O1 Lu1 O5 104.41(8) 7 . ?
O1 Lu1 O3 84.43(8) 7 . ?
O5 Lu1 O3 146.34(9) . . ?
O1 Lu1 O4 82.90(9) 7 . ?
O5 Lu1 O4 72.11(8) . . ?
O3 Lu1 O4 77.01(8) . . ?
O1 Lu1 O1 71.65(9) 7 . ?
O5 Lu1 O1 76.42(9) . . ?
O3 Lu1 O1 136.33(8) . . ?
O4 Lu1 O1 132.63(8) . . ?
O1 Lu1 O2 91.98(8) 7 . ?
O5 Lu1 O2 138.64(8) . . ?
O3 Lu1 O2 71.68(8) . . ?
O4 Lu1 O2 148.63(8) . . ?
O1 Lu1 O2 73.20(8) . . ?
O1 Lu1 N1 140.75(9) 7 . ?
O5 Lu1 N1 69.63(9) . . ?
O3 Lu1 N1 122.75(9) . . ?
O4 Lu1 N1 127.46(9) . . ?
O1 Lu1 N1 69.26(9) . . ?
O2 Lu1 N1 73.71(9) . . ?
O1 Lu1 N2 153.24(9) 7 . ?
O5 Lu1 N2 85.29(9) . . ?
O3 Lu1 N2 74.62(9) . . ?
O4 Lu1 N2 76.39(9) . . ?
O1 Lu1 N2 135.11(8) . . ?
O2 Lu1 N2 96.91(9) . . ?
N1 Lu1 N2 65.97(9) . . ?
O1 Lu1 Lu1 36.53(6) 7 7 ?
O5 Lu1 Lu1 90.20(7) . 7 ?
O3 Lu1 Lu1 113.25(6) . 7 ?
O4 Lu1 Lu1 110.48(6) . 7 ?
O1 Lu1 Lu1 35.12(5) . 7 ?
O2 Lu1 Lu1 80.77(6) . 7 ?
N1 Lu1 Lu1 104.32(7) . 7 ?
N2 Lu1 Lu1 170.21(6) . 7 ?
C10 S1 C16 89.17(17) . . ?
C2 O1 Lu1 132.5(2) . 7 ?
C2 O1 Lu1 119.0(2) . . ?
Lu1 O1 Lu1 108.35(9) 7 . ?
C18 O2 Lu1 135.4(2) . . ?
C20 O3 Lu1 136.1(2) . . ?
C23 O4 Lu1 135.3(2) . . ?
C25 O5 Lu1 134.3(2) . . ?
C9 N1 C1 119.5(3) . . ?
C9 N1 Lu1 123.7(2) . . ?
C1 N1 Lu1 116.6(2) . . ?
C10 N2 C11 110.4(3) . . ?
C10 N2 Lu1 115.0(2) . . ?
C11 N2 Lu1 134.5(2) . . ?
N1 C1 C6 121.4(3) . . ?
N1 C1 C2 117.6(3) . . ?
C6 C1 C2 121.0(3) . . ?
O1 C2 C3 125.2(3) . . ?
O1 C2 C1 117.5(3) . . ?
C3 C2 C1 117.3(3) . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 121.6(3) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C5 C6 C7 124.3(3) . . ?
C5 C6 C1 118.7(3) . . ?
C7 C6 C1 116.9(3) . . ?
C8 C7 C6 120.7(3) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C7 C8 C9 118.7(3) . . ?
C7 C8 H8 120.7 . . ?
C9 C8 H8 120.7 . . ?
N1 C9 C8 122.7(3) . . ?
N1 C9 C10 113.4(3) . . ?
C8 C9 C10 123.9(3) . . ?
N2 C10 C9 121.8(3) . . ?
N2 C10 S1 116.2(3) . . ?
C9 C10 S1 122.0(3) . . ?
C12 C11 C16 119.9(3) . . ?
C12 C11 N2 126.2(3) . . ?
C16 C11 N2 113.8(3) . . ?
C13 C12 C11 117.8(3) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C12 C13 C14 121.8(4) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C15 C14 C13 120.7(4) . . ?
C15 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C14 C15 C16 117.7(3) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
C15 C16 C11 121.9(3) . . ?
C15 C16 S1 127.7(3) . . ?
C11 C16 S1 110.3(3) . . ?
F2 C17 F3' 123.8(7) . . ?
F2 C17 F2' 65.6(5) . . ?
F3' C17 F2' 110.6(6) . . ?
F2 C17 F1 109.5(4) . . ?
F3' C17 F1 30.9(7) . . ?
F2' C17 F1 133.8(6) . . ?
F2 C17 F3 108.8(4) . . ?
F3' C17 F3 71.7(7) . . ?
F2' C17 F3 47.0(6) . . ?
F1 C17 F3 102.3(3) . . ?
F2 C17 F1' 35.6(4) . . ?
F3' C17 F1' 103.6(6) . . ?
F2' C17 F1' 99.8(5) . . ?
F1 C17 F1' 78.9(6) . . ?
F3 C17 F1' 134.8(6) . . ?
F2 C17 C18 113.3(4) . . ?
F3' C17 C18 117.8(7) . . ?
F2' C17 C18 113.6(5) . . ?
F1 C17 C18 110.1(3) . . ?
F3 C17 C18 112.3(3) . . ?
F1' C17 C18 109.3(6) . . ?
O2 C18 C19 127.7(3) . . ?
O2 C18 C17 113.4(3) . . ?
C19 C18 C17 118.8(3) . . ?
C20 C19 C18 119.1(3) . . ?
C20 C19 H19 120.5 . . ?
C18 C19 H19 120.5 . . ?
O3 C20 C19 127.8(3) . . ?
O3 C20 C21 115.4(3) . . ?
C19 C20 C21 116.8(3) . . ?
F6 C21 F4 109.7(4) . . ?
F6 C21 F5 108.4(4) . . ?
F4 C21 F5 104.8(3) . . ?
F6 C21 F4' 122.5(10) . . ?
F4 C21 F4' 29.4(12) . . ?
F5 C21 F4' 75.5(13) . . ?
F6 C21 F5' 72.3(10) . . ?
F4 C21 F5' 130.0(9) . . ?
F5 C21 F5' 38.3(11) . . ?
F4' C21 F5' 105.4(8) . . ?
F6 C21 F6' 32.9(9) . . ?
F4 C21 F6' 81.4(11) . . ?
F5 C21 F6' 133.6(9) . . ?
F4' C21 F6' 103.5(8) . . ?
F5' C21 F6' 103.1(8) . . ?
F6 C21 C20 112.5(3) . . ?
F4 C21 C20 111.1(3) . . ?
F5 C21 C20 110.1(3) . . ?
F4' C21 C20 119.6(11) . . ?
F5' C21 C20 113.5(8) . . ?
F6' C21 C20 110.0(10) . . ?
F9 C22 F7 107.3(3) . . ?
F9 C22 F8 106.5(3) . . ?
F7 C22 F8 105.6(3) . . ?
F9 C22 C23 112.8(3) . . ?
F7 C22 C23 113.5(3) . . ?
F8 C22 C23 110.5(3) . . ?
O4 C23 C24 127.2(3) . . ?
O4 C23 C22 115.7(3) . . ?
C24 C23 C22 117.0(3) . . ?
C23 C24 C25 119.0(3) . . ?
C23 C24 H24 120.5 . . ?
C25 C24 H24 120.5 . . ?
O5 C25 C24 127.3(3) . . ?
O5 C25 C26 114.1(3) . . ?
C24 C25 C26 118.5(3) . . ?
F10 C26 F12 108.7(4) . . ?
F10 C26 F11 106.5(4) . . ?
F12 C26 F11 105.9(3) . . ?
F10 C26 C25 114.1(3) . . ?
F12 C26 C25 110.2(3) . . ?
F11 C26 C25 111.1(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
O1 Lu1 O1 C2 176.2(3) 7 . . . ?
O5 Lu1 O1 C2 -73.3(2) . . . . ?
O3 Lu1 O1 C2 115.9(2) . . . . ?
O4 Lu1 O1 C2 -122.6(2) . . . . ?
O2 Lu1 O1 C2 78.3(2) . . . . ?
N1 Lu1 O1 C2 -0.3(2) . . . . ?
N2 Lu1 O1 C2 -4.5(3) . . . . ?
Lu1 Lu1 O1 C2 176.2(3) 7 . . . ?
O1 Lu1 O1 Lu1 0.0 7 . . 7 ?
O5 Lu1 O1 Lu1 110.48(10) . . . 7 ?
O3 Lu1 O1 Lu1 -60.29(15) . . . 7 ?
O4 Lu1 O1 Lu1 61.16(14) . . . 7 ?
O2 Lu1 O1 Lu1 -97.94(10) . . . 7 ?
N1 Lu1 O1 Lu1 -176.47(12) . . . 7 ?
N2 Lu1 O1 Lu1 179.24(9) . . . 7 ?
O1 Lu1 O2 C18 68.9(3) 7 . . . ?
O5 Lu1 O2 C18 -176.5(3) . . . . ?
O3 Lu1 O2 C18 -14.6(3) . . . . ?
O4 Lu1 O2 C18 -10.7(4) . . . . ?
O1 Lu1 O2 C18 139.0(3) . . . . ?
N1 Lu1 O2 C18 -148.2(3) . . . . ?
N2 Lu1 O2 C18 -85.8(3) . . . . ?
Lu1 Lu1 O2 C18 103.8(3) 7 . . . ?
O1 Lu1 O3 C20 -78.5(3) 7 . . . ?
O5 Lu1 O3 C20 173.8(3) . . . . ?
O4 Lu1 O3 C20 -162.4(3) . . . . ?
O1 Lu1 O3 C20 -22.5(4) . . . . ?
O2 Lu1 O3 C20 15.5(3) . . . . ?
N1 Lu1 O3 C20 71.1(3) . . . . ?
N2 Lu1 O3 C20 118.4(3) . . . . ?
Lu1 Lu1 O3 C20 -55.5(3) 7 . . . ?
O1 Lu1 O4 C23 123.0(3) 7 . . . ?
O5 Lu1 O4 C23 15.3(3) . . . . ?
O3 Lu1 O4 C23 -151.1(3) . . . . ?
O1 Lu1 O4 C23 66.1(3) . . . . ?
O2 Lu1 O4 C23 -154.9(3) . . . . ?
N1 Lu1 O4 C23 -29.6(3) . . . . ?
N2 Lu1 O4 C23 -74.1(3) . . . . ?
Lu1 Lu1 O4 C23 98.6(3) 7 . . . ?
O1 Lu1 O5 C25 -101.2(3) 7 . . . ?
O3 Lu1 O5 C25 0.6(4) . . . . ?
O4 Lu1 O5 C25 -23.7(3) . . . . ?
O1 Lu1 O5 C25 -167.8(3) . . . . ?
O2 Lu1 O5 C25 148.6(3) . . . . ?
N1 Lu1 O5 C25 119.5(3) . . . . ?
N2 Lu1 O5 C25 53.5(3) . . . . ?
Lu1 Lu1 O5 C25 -135.2(3) 7 . . . ?
O1 Lu1 N1 C9 179.9(2) 7 . . . ?
O5 Lu1 N1 C9 -92.1(3) . . . . ?
O3 Lu1 N1 C9 52.7(3) . . . . ?
O4 Lu1 N1 C9 -46.3(3) . . . . ?
O1 Lu1 N1 C9 -174.8(3) . . . . ?
O2 Lu1 N1 C9 107.4(3) . . . . ?
N2 Lu1 N1 C9 1.9(2) . . . . ?
Lu1 Lu1 N1 C9 -176.9(2) 7 . . . ?
O1 Lu1 N1 C1 -4.7(3) 7 . . . ?
O5 Lu1 N1 C1 83.3(2) . . . . ?
O3 Lu1 N1 C1 -131.9(2) . . . . ?
O4 Lu1 N1 C1 129.1(2) . . . . ?
O1 Lu1 N1 C1 0.6(2) . . . . ?
O2 Lu1 N1 C1 -77.2(2) . . . . ?
N2 Lu1 N1 C1 177.3(3) . . . . ?
Lu1 Lu1 N1 C1 -1.5(2) 7 . . . ?
O1 Lu1 N2 C10 -179.5(2) 7 . . . ?
O5 Lu1 N2 C10 67.4(2) . . . . ?
O3 Lu1 N2 C10 -139.8(2) . . . . ?
O4 Lu1 N2 C10 140.2(2) . . . . ?
O1 Lu1 N2 C10 2.1(3) . . . . ?
O2 Lu1 N2 C10 -71.0(2) . . . . ?
N1 Lu1 N2 C10 -2.3(2) . . . . ?
Lu1 Lu1 N2 C10 4.6(5) 7 . . . ?
O1 Lu1 N2 C11 2.3(4) 7 . . . ?
O5 Lu1 N2 C11 -110.7(3) . . . . ?
O3 Lu1 N2 C11 42.0(3) . . . . ?
O4 Lu1 N2 C11 -38.0(3) . . . . ?
O1 Lu1 N2 C11 -176.1(3) . . . . ?
O2 Lu1 N2 C11 110.8(3) . . . . ?
N1 Lu1 N2 C11 179.5(3) . . . . ?
Lu1 Lu1 N2 C11 -173.6(2) 7 . . . ?
C9 N1 C1 C6 -3.4(5) . . . . ?
Lu1 N1 C1 C6 -179.0(2) . . . . ?
C9 N1 C1 C2 174.7(3) . . . . ?
Lu1 N1 C1 C2 -0.9(4) . . . . ?
Lu1 O1 C2 C3 -6.0(5) 7 . . . ?
Lu1 O1 C2 C3 178.9(3) . . . . ?
Lu1 O1 C2 C1 175.0(2) 7 . . . ?
Lu1 O1 C2 C1 -0.1(4) . . . . ?
N1 C1 C2 O1 0.7(5) . . . . ?
C6 C1 C2 O1 178.8(3) . . . . ?
N1 C1 C2 C3 -178.4(3) . . . . ?
C6 C1 C2 C3 -0.3(5) . . . . ?
O1 C2 C3 C4 -178.6(3) . . . . ?
C1 C2 C3 C4 0.4(5) . . . . ?
C2 C3 C4 C5 -0.9(5) . . . . ?
C3 C4 C5 C6 1.2(5) . . . . ?
C4 C5 C6 C7 176.7(4) . . . . ?
C4 C5 C6 C1 -1.1(5) . . . . ?
N1 C1 C6 C5 178.7(3) . . . . ?
C2 C1 C6 C5 0.6(5) . . . . ?
N1 C1 C6 C7 0.7(5) . . . . ?
C2 C1 C6 C7 -177.4(3) . . . . ?
C5 C6 C7 C8 -176.5(4) . . . . ?
C1 C6 C7 C8 1.4(5) . . . . ?
C6 C7 C8 C9 -0.8(6) . . . . ?
C1 N1 C9 C8 4.1(5) . . . . ?
Lu1 N1 C9 C8 179.4(2) . . . . ?
C1 N1 C9 C10 -176.5(3) . . . . ?
Lu1 N1 C9 C10 -1.2(4) . . . . ?
C7 C8 C9 N1 -2.0(5) . . . . ?
C7 C8 C9 C10 178.6(3) . . . . ?
C11 N2 C10 C9 -178.5(3) . . . . ?
Lu1 N2 C10 C9 2.9(4) . . . . ?
C11 N2 C10 S1 1.7(4) . . . . ?
Lu1 N2 C10 S1 -176.91(14) . . . . ?
N1 C9 C10 N2 -1.3(5) . . . . ?
C8 C9 C10 N2 178.1(3) . . . . ?
N1 C9 C10 S1 178.5(2) . . . . ?
C8 C9 C10 S1 -2.1(5) . . . . ?
C16 S1 C10 N2 -1.7(3) . . . . ?
C16 S1 C10 C9 178.5(3) . . . . ?
C10 N2 C11 C12 178.3(3) . . . . ?
Lu1 N2 C11 C12 -3.5(5) . . . . ?
C10 N2 C11 C16 -0.7(4) . . . . ?
Lu1 N2 C11 C16 177.5(2) . . . . ?
C16 C11 C12 C13 0.9(5) . . . . ?
N2 C11 C12 C13 -178.0(3) . . . . ?
C11 C12 C13 C14 0.0(5) . . . . ?
C12 C13 C14 C15 -0.9(6) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C14 C15 C16 C11 0.1(5) . . . . ?
C14 C15 C16 S1 178.4(3) . . . . ?
C12 C11 C16 C15 -1.0(5) . . . . ?
N2 C11 C16 C15 178.0(3) . . . . ?
C12 C11 C16 S1 -179.6(3) . . . . ?
N2 C11 C16 S1 -0.5(4) . . . . ?
C10 S1 C16 C15 -177.3(3) . . . . ?
C10 S1 C16 C11 1.2(3) . . . . ?
Lu1 O2 C18 C19 10.9(6) . . . . ?
Lu1 O2 C18 C17 -171.4(2) . . . . ?
F2 C17 C18 O2 65.5(6) . . . . ?
F3' C17 C18 O2 -90.5(10) . . . . ?
F2' C17 C18 O2 137.9(9) . . . . ?
F1 C17 C18 O2 -57.6(5) . . . . ?
F3 C17 C18 O2 -170.8(4) . . . . ?
F1' C17 C18 O2 27.3(8) . . . . ?
F2 C17 C18 C19 -116.6(6) . . . . ?
F3' C17 C18 C19 87.5(10) . . . . ?
F2' C17 C18 C19 -44.2(9) . . . . ?
F1 C17 C18 C19 120.4(4) . . . . ?
F3 C17 C18 C19 7.1(6) . . . . ?
F1' C17 C18 C19 -154.7(7) . . . . ?
O2 C18 C19 C20 1.3(6) . . . . ?
C17 C18 C19 C20 -176.3(3) . . . . ?
Lu1 O3 C20 C19 -12.6(6) . . . . ?
Lu1 O3 C20 C21 168.3(2) . . . . ?
C18 C19 C20 O3 -0.6(6) . . . . ?
C18 C19 C20 C21 178.5(3) . . . . ?
O3 C20 C21 F6 2.7(6) . . . . ?
C19 C20 C21 F6 -176.5(5) . . . . ?
O3 C20 C21 F4 126.2(4) . . . . ?
C19 C20 C21 F4 -53.0(5) . . . . ?
O3 C20 C21 F5 -118.2(4) . . . . ?
C19 C20 C21 F5 62.5(5) . . . . ?
O3 C20 C21 F4' 157.4(15) . . . . ?
C19 C20 C21 F4' -21.8(16) . . . . ?
O3 C20 C21 F5' -77.0(15) . . . . ?
C19 C20 C21 F5' 103.7(15) . . . . ?
O3 C20 C21 F6' 38.0(13) . . . . ?
C19 C20 C21 F6' -141.3(12) . . . . ?
Lu1 O4 C23 C24 -4.5(6) . . . . ?
Lu1 O4 C23 C22 177.5(2) . . . . ?
F9 C22 C23 O4 -146.9(4) . . . . ?
F7 C22 C23 O4 -24.5(5) . . . . ?
F8 C22 C23 O4 94.0(4) . . . . ?
F9 C22 C23 C24 34.9(5) . . . . ?
F7 C22 C23 C24 157.3(3) . . . . ?
F8 C22 C23 C24 -84.3(4) . . . . ?
O4 C23 C24 C25 -9.3(6) . . . . ?
C22 C23 C24 C25 168.7(3) . . . . ?
Lu1 O5 C25 C24 21.9(6) . . . . ?
Lu1 O5 C25 C26 -158.7(3) . . . . ?
C23 C24 C25 O5 0.8(6) . . . . ?
C23 C24 C25 C26 -178.5(3) . . . . ?
O5 C25 C26 F10 -173.5(4) . . . . ?
C24 C25 C26 F10 5.9(6) . . . . ?
O5 C25 C26 F12 64.0(5) . . . . ?
C24 C25 C26 F12 -116.6(4) . . . . ?
O5 C25 C26 F11 -53.1(4) . . . . ?
C24 C25 C26 F11 126.3(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.94
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.041
_refine_diff_density_min         -1.977
_refine_diff_density_rms         0.268
