# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
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data_263repito

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Tris(1,1,1-trifluoro-2,4-pentanedionate)mono(5-nitro-1,10-phenanthroline)erbium(III)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H19 Er F9 N3 O8'
_chemical_formula_weight         851.71

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   9.7956(9)
_cell_length_b                   14.8137(15)
_cell_length_c                   24.0161(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.072(3)
_cell_angle_gamma                90.00
_cell_volume                     3181.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5949
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      18.27

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1660
_exptl_absorpt_coefficient_mu    2.741
_exptl_absorpt_correction_T_min  0.855
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'

_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            64512
_diffrn_reflns_av_R_equivalents  0.1239
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.66
_diffrn_reflns_theta_max         26.16
_reflns_number_total             6250
_reflns_number_gt                3246
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6250
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1459
_refine_ls_R_factor_gt           0.0670
_refine_ls_wR_factor_ref         0.1960
_refine_ls_wR_factor_gt          0.1639
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_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
Er1 Er 0.81265(6) 0.31381(4) 0.35662(2) 0.0634(2) Uani 1 1 d . . .
F6 F 0.5855(17) 0.1569(11) 0.4754(6) 0.211(6) Uani 1 1 d . . .
O6 O 0.9277(10) 0.1763(6) 0.3621(4) 0.086(2) Uani 1 1 d . . .
O2 O 0.5687(9) 0.3339(5) 0.2873(3) 0.075(2) Uani 1 1 d . . .
N2 N 0.8259(9) 0.4708(6) 0.3154(3) 0.060(2) Uani 1 1 d . . .
O4 O 0.9757(9) 0.2962(6) 0.4557(3) 0.086(2) Uani 1 1 d . . .
O5 O 0.6765(9) 0.2152(6) 0.3867(4) 0.087(2) Uani 1 1 d . . .
N1 N 1.0688(10) 0.3633(7) 0.3642(4) 0.070(3) Uani 1 1 d . . .
O1 O 0.8100(10) 0.2952(5) 0.2606(4) 0.080(2) Uani 1 1 d . . .
O3 O 0.7322(8) 0.4117(5) 0.4124(3) 0.072(2) Uani 1 1 d . . .
C12 C 0.7101(12) 0.5242(8) 0.2918(5) 0.068(3) Uani 1 1 d . . .
H12 H 0.6269 0.5102 0.2996 0.082 Uiso 1 1 calc R . .
C11 C 0.7003(13) 0.5991(9) 0.2565(6) 0.086(4) Uani 1 1 d . . .
H11 H 0.6123 0.6323 0.2394 0.103 Uiso 1 1 calc R . .
C26 C 0.718(2) 0.3163(9) 0.2079(6) 0.089(4) Uani 1 1 d . . .
C3 C 1.3445(13) 0.4112(10) 0.3568(5) 0.087(4) Uani 1 1 d . . .
H3 H 1.4353 0.4249 0.3551 0.105 Uiso 1 1 calc R . .
C10 C 0.8267(12) 0.6234(8) 0.2475(5) 0.073(3) Uani 1 1 d . . .
H10 H 0.8254 0.6743 0.2247 0.087 Uiso 1 1 calc R . .
C4 C 1.2139(13) 0.4658(9) 0.3300(5) 0.079(4) Uani 1 1 d . . .
C1 C 1.1866(14) 0.3177(9) 0.3911(6) 0.088(4) Uani 1 1 d . . .
H1 H 1.1827 0.2702 0.4157 0.106 Uiso 1 1 calc R . .
O8 O 1.4548(12) 0.5891(9) 0.3424(6) 0.139(4) Uani 1 1 d . . .
C20 C 0.8267(17) 0.0816(10) 0.4141(6) 0.098(4) Uani 1 1 d . . .
H20 H 0.8367 0.0259 0.4333 0.117 Uiso 1 1 calc R . .
C8 C 0.9538(13) 0.5716(8) 0.2725(5) 0.072(3) Uani 1 1 d . . .
N3 N 1.3504(11) 0.5780(8) 0.2948(6) 0.090(3) Uani 1 1 d . . .
C7 C 1.0896(11) 0.5947(8) 0.2676(5) 0.072(3) Uani 1 1 d . . .
H7 H 1.0945 0.6439 0.2445 0.086 Uiso 1 1 calc R . .
C13 C 0.6829(16) 0.4999(11) 0.4852(6) 0.129(6) Uani 1 1 d . . .
H13A H 0.6332 0.5391 0.4510 0.194 Uiso 1 1 calc R . .
H13B H 0.7500 0.5347 0.5191 0.194 Uiso 1 1 calc R . .
H13C H 0.6100 0.4710 0.4964 0.194 Uiso 1 1 calc R . .
C9 C 0.9512(11) 0.4959(7) 0.3080(5) 0.062(3) Uani 1 1 d . . .
C6 C 1.2105(14) 0.5433(10) 0.2975(6) 0.084(4) Uani 1 1 d . . .
C16 C 0.9739(15) 0.3223(10) 0.5053(6) 0.085(4) Uani 1 1 d . . .
C23 C 0.3359(14) 0.3587(12) 0.2040(7) 0.134(6) Uani 1 1 d . . .
H23A H 0.2903 0.3102 0.2168 0.201 Uiso 1 1 calc R . .
H23B H 0.2982 0.3591 0.1603 0.201 Uiso 1 1 calc R . .
H23C H 0.3127 0.4150 0.2179 0.201 Uiso 1 1 calc R . .
C19 C 0.9270(15) 0.1040(10) 0.3905(6) 0.085(4) Uani 1 1 d . . .
C2 C 1.3204(15) 0.3333(11) 0.3866(7) 0.098(4) Uani 1 1 d . . .
H2 H 1.3976 0.2918 0.4035 0.117 Uiso 1 1 calc R . .
F9 F 0.772(2) 0.2447(10) 0.1337(6) 0.228(8) Uani 1 1 d . . .
C5 C 1.0818(11) 0.4398(8) 0.3358(5) 0.062(3) Uani 1 1 d . . .
F8 F 0.7266(16) 0.3772(9) 0.1177(5) 0.189(5) Uani 1 1 d . . .
C14 C 0.7701(13) 0.4293(9) 0.4683(5) 0.078(3) Uani 1 1 d . . .
O7 O 1.3494(11) 0.5959(9) 0.2470(6) 0.147(5) Uani 1 1 d . . .
C22 C 0.584(3) 0.1012(13) 0.4298(10) 0.124(6) Uani 1 1 d . . .
C15 C 0.8754(17) 0.3844(10) 0.5142(6) 0.102(5) Uani 1 1 d . . .
H15 H 0.8840 0.3946 0.5537 0.122 Uiso 1 1 calc R . .
C21 C 0.7104(16) 0.1377(10) 0.4109(6) 0.087(4) Uani 1 1 d . . .
F5 F 0.4558(14) 0.1064(12) 0.3951(6) 0.219(8) Uani 1 1 d . . .
F4 F 0.6217(16) 0.0220(9) 0.4580(7) 0.231(7) Uani 1 1 d . . .
F7 F 0.9263(18) 0.3410(14) 0.1829(6) 0.236(8) Uani 1 1 d . . .
C24 C 0.5024(15) 0.3456(9) 0.2307(5) 0.082(4) Uani 1 1 d . . .
C18 C 1.061(2) 0.0413(11) 0.3977(8) 0.153(8) Uani 1 1 d . . .
H18A H 1.0284 -0.0043 0.3666 0.230 Uiso 1 1 calc R . .
H18B H 1.0984 0.0131 0.4371 0.230 Uiso 1 1 calc R . .
H18C H 1.1391 0.0765 0.3939 0.230 Uiso 1 1 calc R . .
C25 C 0.5779(17) 0.3432(9) 0.1918(6) 0.090(4) Uani 1 1 d . . .
H25 H 0.5255 0.3620 0.1517 0.108 Uiso 1 1 calc R . .
C27 C 0.783(3) 0.3166(15) 0.1592(7) 0.118(6) Uani 1 1 d . . .
F1 F 1.059(3) 0.1955(13) 0.5638(8) 0.309(14) Uani 1 1 d . . .
F2 F 1.108(2) 0.3105(10) 0.6118(5) 0.249(9) Uani 1 1 d . . .
F3 F 1.2154(15) 0.2745(17) 0.5599(7) 0.296(13) Uani 1 1 d . . .
C17 C 1.091(3) 0.2751(19) 0.5595(7) 0.146(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 O4 2.277(7) . ?
Er1 O5 2.285(9) . ?
Er1 O6 2.306(8) . ?
Er1 O2 2.307(8) . ?
Er1 O1 2.313(8) . ?
Er1 O3 2.318(7) . ?
Er1 N1 2.548(10) . ?
Er1 N2 2.552(9) . ?
F6 C22 1.37(2) . ?
O6 C19 1.271(14) . ?
O2 C24 1.258(12) . ?
N2 C12 1.307(12) . ?
N2 C9 1.361(13) . ?
O4 C16 1.258(14) . ?
O5 C21 1.269(14) . ?
N1 C1 1.263(14) . ?
N1 C5 1.356(13) . ?
O1 C26 1.259(15) . ?
O3 C14 1.266(12) . ?
C12 C11 1.376(15) . ?
C12 H12 0.9300 . ?
C11 C10 1.389(15) . ?
C11 H11 0.9300 . ?
C26 C25 1.322(19) . ?
C26 C27 1.55(2) . ?
C3 C4 1.426(15) . ?
C3 C2 1.427(18) . ?
C3 H3 0.9300 . ?
C10 C8 1.374(14) . ?
C10 H10 0.9300 . ?
C4 C6 1.380(16) . ?
C4 C5 1.410(15) . ?
C1 C2 1.379(17) . ?
C1 H1 0.9300 . ?
O8 N3 1.194(13) . ?
C20 C19 1.361(18) . ?
C20 C21 1.387(18) . ?
C20 H20 0.9300 . ?
C8 C9 1.416(15) . ?
C8 C7 1.424(15) . ?
N3 O7 1.174(13) . ?
N3 C6 1.489(16) . ?
C7 C6 1.343(15) . ?
C7 H7 0.9300 . ?
C13 C14 1.508(17) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C9 C5 1.441(13) . ?
C16 C15 1.412(18) . ?
C16 C17 1.51(2) . ?
C23 C24 1.502(17) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C19 C18 1.559(18) . ?
C2 H2 0.9300 . ?
F9 C27 1.211(19) . ?
F8 C27 1.288(19) . ?
C14 C15 1.340(17) . ?
C22 F5 1.19(2) . ?
C22 F4 1.330(17) . ?
C22 C21 1.58(2) . ?
C15 H15 0.9300 . ?
F7 C27 1.33(2) . ?
C24 C25 1.408(18) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C25 H25 0.9300 . ?
F1 C17 1.24(3) . ?
F2 C17 1.31(2) . ?
F3 C17 1.21(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Er1 O5 81.2(3) . . ?
O4 Er1 O6 73.8(3) . . ?
O5 Er1 O6 75.6(3) . . ?
O4 Er1 O2 147.9(3) . . ?
O5 Er1 O2 75.2(3) . . ?
O6 Er1 O2 119.6(3) . . ?
O4 Er1 O1 138.3(3) . . ?
O5 Er1 O1 117.9(3) . . ?
O6 Er1 O1 76.0(3) . . ?
O2 Er1 O1 73.1(3) . . ?
O4 Er1 O3 74.1(3) . . ?
O5 Er1 O3 80.7(3) . . ?
O6 Er1 O3 142.5(3) . . ?
O2 Er1 O3 80.8(3) . . ?
O1 Er1 O3 141.5(3) . . ?
O4 Er1 N1 73.0(3) . . ?
O5 Er1 N1 147.8(3) . . ?
O6 Er1 N1 78.8(3) . . ?
O2 Er1 N1 135.6(3) . . ?
O1 Er1 N1 73.5(3) . . ?
O3 Er1 N1 109.6(3) . . ?
O4 Er1 N2 112.6(3) . . ?
O5 Er1 N2 146.5(3) . . ?
O6 Er1 N2 136.6(3) . . ?
O2 Er1 N2 78.7(3) . . ?
O1 Er1 N2 72.8(3) . . ?
O3 Er1 N2 74.8(3) . . ?
N1 Er1 N2 64.0(3) . . ?
C19 O6 Er1 131.7(9) . . ?
C24 O2 Er1 136.4(8) . . ?
C12 N2 C9 116.6(10) . . ?
C12 N2 Er1 123.2(7) . . ?
C9 N2 Er1 119.4(7) . . ?
C16 O4 Er1 132.8(8) . . ?
C21 O5 Er1 130.3(8) . . ?
C1 N1 C5 116.8(11) . . ?
C1 N1 Er1 123.4(9) . . ?
C5 N1 Er1 119.8(6) . . ?
C26 O1 Er1 133.2(9) . . ?
C14 O3 Er1 136.1(8) . . ?
N2 C12 C11 125.8(11) . . ?
N2 C12 H12 117.1 . . ?
C11 C12 H12 117.1 . . ?
C12 C11 C10 117.5(11) . . ?
C12 C11 H11 121.2 . . ?
C10 C11 H11 121.2 . . ?
O1 C26 C25 127.1(13) . . ?
O1 C26 C27 114.2(16) . . ?
C25 C26 C27 118.6(15) . . ?
C4 C3 C2 112.6(12) . . ?
C4 C3 H3 123.7 . . ?
C2 C3 H3 123.7 . . ?
C8 C10 C11 119.6(12) . . ?
C8 C10 H10 120.2 . . ?
C11 C10 H10 120.2 . . ?
C6 C4 C5 118.2(11) . . ?
C6 C4 C3 122.5(13) . . ?
C5 C4 C3 119.4(13) . . ?
N1 C1 C2 124.7(14) . . ?
N1 C1 H1 117.6 . . ?
C2 C1 H1 117.6 . . ?
C19 C20 C21 123.1(13) . . ?
C19 C20 H20 118.4 . . ?
C21 C20 H20 118.4 . . ?
C10 C8 C9 118.0(11) . . ?
C10 C8 C7 122.7(11) . . ?
C9 C8 C7 119.1(10) . . ?
O7 N3 O8 124.5(14) . . ?
O7 N3 C6 118.7(12) . . ?
O8 N3 C6 116.7(13) . . ?
C6 C7 C8 118.0(11) . . ?
C6 C7 H7 121.0 . . ?
C8 C7 H7 121.0 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N2 C9 C8 122.2(9) . . ?
N2 C9 C5 117.4(10) . . ?
C8 C9 C5 120.3(11) . . ?
C7 C6 C4 125.9(11) . . ?
C7 C6 N3 114.0(11) . . ?
C4 C6 N3 120.1(12) . . ?
O4 C16 C15 128.2(12) . . ?
O4 C16 C17 112.1(15) . . ?
C15 C16 C17 119.7(15) . . ?
C24 C23 H23A 109.5 . . ?
C24 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C24 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O6 C19 C20 126.3(13) . . ?
O6 C19 C18 111.9(13) . . ?
C20 C19 C18 121.8(14) . . ?
C1 C2 C3 122.1(13) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 H2 118.9 . . ?
N1 C5 C4 123.8(10) . . ?
N1 C5 C9 117.8(10) . . ?
C4 C5 C9 118.3(11) . . ?
O3 C14 C15 124.4(12) . . ?
O3 C14 C13 118.5(12) . . ?
C15 C14 C13 116.9(12) . . ?
F5 C22 F4 114(2) . . ?
F5 C22 F6 100.5(19) . . ?
F4 C22 F6 102.4(17) . . ?
F5 C22 C21 120.3(16) . . ?
F4 C22 C21 111.2(16) . . ?
F6 C22 C21 105.7(17) . . ?
C14 C15 C16 122.8(12) . . ?
C14 C15 H15 118.6 . . ?
C16 C15 H15 118.6 . . ?
O5 C21 C20 128.6(13) . . ?
O5 C21 C22 110.6(13) . . ?
C20 C21 C22 120.1(13) . . ?
O2 C24 C25 122.3(12) . . ?
O2 C24 C23 118.1(13) . . ?
C25 C24 C23 119.5(12) . . ?
C19 C18 H18A 109.5 . . ?
C19 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C19 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C26 C25 C24 125.0(12) . . ?
C26 C25 H25 117.5 . . ?
C24 C25 H25 117.5 . . ?
F9 C27 F8 107.5(16) . . ?
F9 C27 F7 109(2) . . ?
F8 C27 F7 100.9(18) . . ?
F9 C27 C26 113.5(17) . . ?
F8 C27 C26 113.8(18) . . ?
F7 C27 C26 111.6(14) . . ?
F3 C17 F1 106(3) . . ?
F3 C17 F2 105(2) . . ?
F1 C17 F2 104(2) . . ?
F3 C17 C16 114.6(19) . . ?
F1 C17 C16 113(2) . . ?
F2 C17 C16 113(2) . . ?

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
O4 Er1 O6 C19 63.8(11) . . . . ?
O5 Er1 O6 C19 -21.1(11) . . . . ?
O2 Er1 O6 C19 -84.4(11) . . . . ?
O1 Er1 O6 C19 -145.3(11) . . . . ?
O3 Er1 O6 C19 31.4(13) . . . . ?
N1 Er1 O6 C19 139.1(11) . . . . ?
N2 Er1 O6 C19 169.8(10) . . . . ?
O4 Er1 O2 C24 176.8(10) . . . . ?
O5 Er1 O2 C24 -139.2(12) . . . . ?
O6 Er1 O2 C24 -75.6(12) . . . . ?
O1 Er1 O2 C24 -13.2(11) . . . . ?
O3 Er1 O2 C24 138.2(11) . . . . ?
N1 Er1 O2 C24 29.5(13) . . . . ?
N2 Er1 O2 C24 62.0(11) . . . . ?
O4 Er1 N2 C12 -123.5(8) . . . . ?
O5 Er1 N2 C12 -14.2(10) . . . . ?
O6 Er1 N2 C12 146.4(8) . . . . ?
O2 Er1 N2 C12 25.0(8) . . . . ?
O1 Er1 N2 C12 100.6(8) . . . . ?
O3 Er1 N2 C12 -58.4(8) . . . . ?
N1 Er1 N2 C12 -179.7(9) . . . . ?
O4 Er1 N2 C9 67.5(7) . . . . ?
O5 Er1 N2 C9 176.9(7) . . . . ?
O6 Er1 N2 C9 -22.5(9) . . . . ?
O2 Er1 N2 C9 -143.9(7) . . . . ?
O1 Er1 N2 C9 -68.3(7) . . . . ?
O3 Er1 N2 C9 132.7(7) . . . . ?
N1 Er1 N2 C9 11.3(7) . . . . ?
O5 Er1 O4 C16 -71.2(12) . . . . ?
O6 Er1 O4 C16 -148.7(12) . . . . ?
O2 Er1 O4 C16 -28.4(15) . . . . ?
O1 Er1 O4 C16 166.2(11) . . . . ?
O3 Er1 O4 C16 11.5(11) . . . . ?
N1 Er1 O4 C16 128.4(12) . . . . ?
N2 Er1 O4 C16 77.0(12) . . . . ?
O4 Er1 O5 C21 -55.7(11) . . . . ?
O6 Er1 O5 C21 19.8(11) . . . . ?
O2 Er1 O5 C21 146.2(11) . . . . ?
O1 Er1 O5 C21 85.0(11) . . . . ?
O3 Er1 O5 C21 -130.9(11) . . . . ?
N1 Er1 O5 C21 -18.8(14) . . . . ?
N2 Er1 O5 C21 -173.9(10) . . . . ?
O4 Er1 N1 C1 47.5(10) . . . . ?
O5 Er1 N1 C1 9.2(13) . . . . ?
O6 Er1 N1 C1 -28.8(10) . . . . ?
O2 Er1 N1 C1 -149.9(9) . . . . ?
O1 Er1 N1 C1 -107.3(10) . . . . ?
O3 Er1 N1 C1 113.2(10) . . . . ?
N2 Er1 N1 C1 174.2(10) . . . . ?
O4 Er1 N1 C5 -136.0(8) . . . . ?
O5 Er1 N1 C5 -174.3(7) . . . . ?
O6 Er1 N1 C5 147.7(8) . . . . ?
O2 Er1 N1 C5 26.5(9) . . . . ?
O1 Er1 N1 C5 69.2(8) . . . . ?
O3 Er1 N1 C5 -70.4(8) . . . . ?
N2 Er1 N1 C5 -9.3(7) . . . . ?
O4 Er1 O1 C26 -170.9(10) . . . . ?
O5 Er1 O1 C26 79.5(11) . . . . ?
O6 Er1 O1 C26 144.6(11) . . . . ?
O2 Er1 O1 C26 17.2(11) . . . . ?
O3 Er1 O1 C26 -32.2(13) . . . . ?
N1 Er1 O1 C26 -133.1(11) . . . . ?
N2 Er1 O1 C26 -65.9(11) . . . . ?
O4 Er1 O3 C14 -4.4(11) . . . . ?
O5 Er1 O3 C14 79.1(11) . . . . ?
O6 Er1 O3 C14 27.9(13) . . . . ?
O2 Er1 O3 C14 155.4(11) . . . . ?
O1 Er1 O3 C14 -157.2(10) . . . . ?
N1 Er1 O3 C14 -69.3(11) . . . . ?
N2 Er1 O3 C14 -123.9(11) . . . . ?
C9 N2 C12 C11 5.3(16) . . . . ?
Er1 N2 C12 C11 -164.0(9) . . . . ?
N2 C12 C11 C10 -3.5(19) . . . . ?
Er1 O1 C26 C25 -13(2) . . . . ?
Er1 O1 C26 C27 162.2(10) . . . . ?
C12 C11 C10 C8 1.4(18) . . . . ?
C2 C3 C4 C6 -178.3(13) . . . . ?
C2 C3 C4 C5 0.8(17) . . . . ?
C5 N1 C1 C2 -9.2(19) . . . . ?
Er1 N1 C1 C2 167.3(11) . . . . ?
C11 C10 C8 C9 -1.4(17) . . . . ?
C11 C10 C8 C7 -176.9(11) . . . . ?
C10 C8 C7 C6 175.1(12) . . . . ?
C9 C8 C7 C6 -0.3(17) . . . . ?
C12 N2 C9 C8 -5.1(15) . . . . ?
Er1 N2 C9 C8 164.5(8) . . . . ?
C12 N2 C9 C5 177.6(9) . . . . ?
Er1 N2 C9 C5 -12.7(12) . . . . ?
C10 C8 C9 N2 3.4(16) . . . . ?
C7 C8 C9 N2 179.0(10) . . . . ?
C10 C8 C9 C5 -179.4(10) . . . . ?
C7 C8 C9 C5 -3.8(15) . . . . ?
C8 C7 C6 C4 4(2) . . . . ?
C8 C7 C6 N3 -174.2(11) . . . . ?
C5 C4 C6 C7 -4(2) . . . . ?
C3 C4 C6 C7 175.3(13) . . . . ?
C5 C4 C6 N3 174.5(11) . . . . ?
C3 C4 C6 N3 -6.3(19) . . . . ?
O7 N3 C6 C7 -51.4(19) . . . . ?
O8 N3 C6 C7 125.6(14) . . . . ?
O7 N3 C6 C4 130.0(15) . . . . ?
O8 N3 C6 C4 -53.0(19) . . . . ?
Er1 O4 C16 C15 -11(2) . . . . ?
Er1 O4 C16 C17 166.6(13) . . . . ?
Er1 O6 C19 C20 18(2) . . . . ?
Er1 O6 C19 C18 -160.8(10) . . . . ?
C21 C20 C19 O6 -1(2) . . . . ?
C21 C20 C19 C18 176.9(14) . . . . ?
N1 C1 C2 C3 8(2) . . . . ?
C4 C3 C2 C1 -4(2) . . . . ?
C1 N1 C5 C4 6.2(16) . . . . ?
Er1 N1 C5 C4 -170.5(8) . . . . ?
C1 N1 C5 C9 -176.3(10) . . . . ?
Er1 N1 C5 C9 7.0(12) . . . . ?
C6 C4 C5 N1 177.0(11) . . . . ?
C3 C4 C5 N1 -2.1(17) . . . . ?
C6 C4 C5 C9 -0.5(16) . . . . ?
C3 C4 C5 C9 -179.7(10) . . . . ?
N2 C9 C5 N1 3.8(14) . . . . ?
C8 C9 C5 N1 -173.6(10) . . . . ?
N2 C9 C5 C4 -178.5(10) . . . . ?
C8 C9 C5 C4 4.1(15) . . . . ?
Er1 O3 C14 C15 -5(2) . . . . ?
Er1 O3 C14 C13 -179.2(9) . . . . ?
O3 C14 C15 C16 11(2) . . . . ?
C13 C14 C15 C16 -174.3(14) . . . . ?
O4 C16 C15 C14 -4(2) . . . . ?
C17 C16 C15 C14 179.3(17) . . . . ?
Er1 O5 C21 C20 -16(2) . . . . ?
Er1 O5 C21 C22 173.7(11) . . . . ?
C19 C20 C21 O5 1(2) . . . . ?
C19 C20 C21 C22 170.2(15) . . . . ?
F5 C22 C21 O5 46(3) . . . . ?
F4 C22 C21 O5 -176.9(17) . . . . ?
F6 C22 C21 O5 -66.5(18) . . . . ?
F5 C22 C21 C20 -125(2) . . . . ?
F4 C22 C21 C20 12(3) . . . . ?
F6 C22 C21 C20 122.1(16) . . . . ?
Er1 O2 C24 C25 4(2) . . . . ?
Er1 O2 C24 C23 -178.3(9) . . . . ?
O1 C26 C25 C24 -6(2) . . . . ?
C27 C26 C25 C24 179.2(15) . . . . ?
O2 C24 C25 C26 10(2) . . . . ?
C23 C24 C25 C26 -167.1(15) . . . . ?
O1 C26 C27 F9 91(2) . . . . ?
C25 C26 C27 F9 -94(2) . . . . ?
O1 C26 C27 F8 -146.1(16) . . . . ?
C25 C26 C27 F8 29(2) . . . . ?
O1 C26 C27 F7 -33(2) . . . . ?
C25 C26 C27 F7 142.8(18) . . . . ?
O4 C16 C17 F3 49(3) . . . . ?
C15 C16 C17 F3 -133(2) . . . . ?
O4 C16 C17 F1 -73(3) . . . . ?
C15 C16 C17 F1 105(3) . . . . ?
O4 C16 C17 F2 170(2) . . . . ?
C15 C16 C17 F2 -13(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.687
_refine_diff_density_min         -1.837
_refine_diff_density_rms         0.134
_database_code_depnum_ccdc_archive 'CCDC 997690'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_jmg

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Tris(1,1,1-trifluoro-2,4-pentanedionate)mono(2,2'-bipyridine)erbium(III) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H20 Er F9 N2 O6'
_chemical_formula_weight         782.69

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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   22.705(5)
_cell_length_b                   9.2115(18)
_cell_length_c                   15.646(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 118.042(3)
_cell_angle_gamma                90.00
_cell_volume                     2888.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    1905
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      20.91

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1524
_exptl_absorpt_coefficient_mu    3.005
_exptl_absorpt_correction_T_min  0.626
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_special_details           
; 
 ? 
;
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6054
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0432
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.69
_reflns_number_total             2714
_reflns_number_gt                1826
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1673P)²+0.1307P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2714
_refine_ls_number_parameters     220
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.1059
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.2395
_refine_ls_wR_factor_gt          0.1977
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.005

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 0.0000 0.06247(2) 0.2500 0.08140(8) Uani 1 2 d S . .
O2 O -0.10634(9) -0.0262(2) 0.20022(17) 0.0832(8) Uani 1 1 d D A .
O3 O -0.06476(9) 0.2556(3) 0.25150(13) 0.0853(8) Uani 1 1 d D A .
C1 C -0.22114(11) -0.0634(3) 0.11153(16) 0.130(3) Uani 1 1 d D A .
C2 C -0.16265(11) 0.0349(2) 0.1649(2) 0.0877(13) Uani 1 1 d D . .
C3 C -0.17543(17) 0.1806(2) 0.1659(3) 0.1176(16) Uani 1 1 d D A .
H3 H -0.2196 0.2112 0.1347 0.141 Uiso 1 1 calc R . .
C4 C -0.12647(11) 0.2840(2) 0.2105(2) 0.1016(13) Uani 1 1 d D . .
C5 C -0.1473(2) 0.4410(3) 0.2085(4) 0.156(2) Uani 1 1 d D A .
H5A H -0.1247 0.4806 0.2727 0.234 Uiso 1 1 calc R . .
H5B H -0.1946 0.4457 0.1850 0.234 Uiso 1 1 calc R . .
H5C H -0.1357 0.4959 0.1664 0.234 Uiso 1 1 calc R . .
F1A F -0.2556(5) -0.0085(11) 0.0238(4) 0.207(3) Uiso 0.472(4) 1 d PD . .
F2A F -0.2547(3) -0.0514(10) 0.1611(4) 0.208(4) Uiso 0.472(4) 1 d PD . .
F3A F -0.1990(3) -0.1957(6) 0.1190(5) 0.186(3) Uiso 0.472(4) 1 d PD . .
F1B F -0.2154(3) -0.1089(9) 0.0394(3) 0.201(3) Uiso 0.528(4) 1 d PD A .
F2B F -0.2767(3) 0.0039(9) 0.0702(6) 0.208(3) Uiso 0.528(4) 1 d PD A .
F3B F -0.2164(3) -0.1671(6) 0.1663(4) 0.184(3) Uiso 0.528(4) 1 d PD A .
O4 O -0.00869(14) -0.1288(4) 0.1356(2) 0.0579(10) Uani 0.50 1 d PDU A 1
O5 O -0.04944(19) 0.1574(4) 0.0830(2) 0.0742(14) Uani 0.50 1 d PDU A 1
C6 C -0.1206(4) 0.2116(5) -0.0873(3) 0.157(3) Uani 0.50 1 d PDU A 1
H6A H -0.1559 0.1596 -0.1394 0.235 Uiso 0.50 1 calc PR A 1
H6B H -0.0890 0.2448 -0.1075 0.235 Uiso 0.50 1 calc PR A 1
H6C H -0.1389 0.2935 -0.0699 0.235 Uiso 0.50 1 calc PR A 1
C7 C -0.0862(3) 0.1130(4) -0.0012(2) 0.080(2) Uani 0.50 1 d PDU A 1
C8 C -0.0896(3) -0.0429(4) -0.0192(5) 0.085(2) Uani 0.50 1 d PDU A 1
H8 H -0.1199 -0.0743 -0.0809 0.102 Uiso 0.50 1 calc PR A 1
C9 C -0.0501(2) -0.1542(3) 0.0503(3) 0.0698(16) Uani 0.50 1 d PDU A 1
C10 C -0.06509(17) -0.3084(3) 0.0162(2) 0.109(3) Uani 0.50 1 d PDU A 1
F4 F -0.1043(4) -0.3181(12) -0.0764(4) 0.221(4) Uiso 0.50 1 d PD A 1
F5 F -0.0996(2) -0.3685(9) 0.0528(4) 0.176(3) Uiso 0.50 1 d PD A 1
F6 F -0.0115(3) -0.3853(8) 0.0553(6) 0.193(3) Uiso 0.50 1 d PD A 1
N1A N -0.02035(16) -0.1493(6) 0.1534(3) 0.0676(12) Uiso 0.50 1 d PD A 2
N2A N -0.05501(17) 0.1175(6) 0.0837(3) 0.0631(11) Uiso 0.50 1 d PD A 2
C1A C -0.07494(9) 0.0183(5) 0.0173(2) 0.0537(12) Uiso 0.50 1 d PD A 2
C2A C -0.0717(2) 0.2510(9) 0.0520(4) 0.0805(17) Uiso 0.50 1 d PD A 2
H2A H -0.0592 0.3251 0.0977 0.097 Uiso 0.50 1 calc PR A 2
C3A C -0.1068(2) 0.2888(9) -0.0450(4) 0.0884(19) Uiso 0.50 1 d PD A 2
H3A H -0.1168 0.3852 -0.0642 0.106 Uiso 0.50 1 calc PR A 2
C4A C -0.1243(2) 0.1891(10) -0.1052(4) 0.097(2) Uiso 0.50 1 d PD A 2
H4A H -0.1484 0.2139 -0.1703 0.116 Uiso 0.50 1 calc PR A 2
C5A C -0.1110(2) 0.0470(8) -0.0831(4) 0.086(2) Uiso 0.50 1 d PD A 2
H5A1 H -0.1244 -0.0255 -0.1299 0.103 Uiso 0.50 1 calc PR A 2
C6A C -0.05814(10) -0.1338(5) 0.0545(2) 0.0612(13) Uiso 0.50 1 d PD A 2
C7A C -0.07465(19) -0.2556(9) 0.0019(4) 0.0829(18) Uiso 0.50 1 d PD A 2
H7A H -0.1001 -0.2497 -0.0651 0.100 Uiso 0.50 1 calc PR A 2
C8A C -0.0529(4) -0.4011(11) 0.0486(6) 0.111(3) Uiso 0.50 1 d PD A 2
H8A H -0.0666 -0.4855 0.0118 0.133 Uiso 0.50 1 calc PR A 2
C9A C -0.0199(3) -0.4065(9) 0.1288(5) 0.0856(19) Uiso 0.50 1 d PD A 2
H9A H -0.0038 -0.4962 0.1576 0.103 Uiso 0.50 1 calc PR A 2
C10A C -0.0016(3) -0.2787(9) 0.1885(4) 0.0850(18) Uiso 0.50 1 d PD . 2
H10A H 0.0248 -0.2891 0.2550 0.102 Uiso 0.50 1 calc PR . 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O2 2.310(2) 2 ?
Er1 O2 2.310(2) . ?
Er1 O3 2.315(2) 2 ?
Er1 O3 2.315(2) . ?
Er1 N2A 2.352(4) . ?
Er1 N2A 2.352(4) 2 ?
Er1 N1A 2.377(5) . ?
Er1 N1A 2.377(5) 2 ?
Er1 O4 2.453(4) . ?
Er1 O4 2.453(4) 2 ?
Er1 O5 2.469(3) . ?
Er1 O5 2.469(3) 2 ?
O2 C2 1.262(3) . ?
O3 C4 1.264(3) . ?
C1 F3B 1.253(6) . ?
C1 F1B 1.266(7) . ?
C1 F2B 1.276(6) . ?
C1 F3A 1.302(6) . ?
C1 F1A 1.319(6) . ?
C1 F2A 1.323(7) . ?
C1 C2 1.496(3) . ?
C2 C3 1.375(3) . ?
C3 C4 1.378(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.517(4) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
F1A F2B 1.048(14) . ?
F1A F1B 1.239(13) . ?
F2A F3B 1.354(10) . ?
F2A F2B 1.365(11) . ?
F3A F3B 1.022(11) . ?
F3A F1B 1.375(9) . ?
O4 C9 1.240(4) . ?
O5 C7 1.252(4) . ?
C6 C7 1.503(5) . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.458(5) . ?
C8 C9 1.456(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.499(4) . ?
C10 F6 1.288(6) . ?
C10 F5 1.292(7) . ?
C10 F4 1.299(5) . ?
N1A C10A 1.297(9) . ?
N1A C6A 1.378(5) . ?
N2A C1A 1.295(6) . ?
N2A C2A 1.314(9) . ?
C1A C5A 1.415(6) . ?
C1A C6A 1.496(6) . ?
C2A C3A 1.387(8) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.240(11) . ?
C3A H3A 0.9300 . ?
C4A C5A 1.351(12) . ?
C4A H4A 0.9300 . ?
C5A H5A1 0.9300 . ?
C6A C7A 1.337(8) . ?
C7A C8A 1.495(12) . ?
C7A H7A 0.9300 . ?
C8A C9A 1.120(10) . ?
C8A H8A 0.9300 . ?
C9A C10A 1.438(10) . ?
C9A H9A 0.9300 . ?
C10A C10A 1.891(14) 2 ?
C10A H10A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Er1 O2 138.58(11) 2 . ?
O2 Er1 O3 72.97(8) 2 2 ?
O2 Er1 O3 146.77(7) . 2 ?
O2 Er1 O3 146.77(7) 2 . ?
O2 Er1 O3 72.97(8) . . ?
O3 Er1 O3 79.56(12) 2 . ?
O2 Er1 N2A 112.11(13) 2 . ?
O2 Er1 N2A 77.05(13) . . ?
O3 Er1 N2A 80.37(13) 2 . ?
O3 Er1 N2A 80.57(14) . . ?
O2 Er1 N2A 77.06(13) 2 2 ?
O2 Er1 N2A 112.11(13) . 2 ?
O3 Er1 N2A 80.57(14) 2 2 ?
O3 Er1 N2A 80.36(13) . 2 ?
N2A Er1 N2A 155.1(3) . 2 ?
O2 Er1 N1A 77.52(10) 2 . ?
O2 Er1 N1A 68.62(11) . . ?
O3 Er1 N1A 123.97(13) 2 . ?
O3 Er1 N1A 134.65(9) . . ?
N2A Er1 N1A 68.27(18) . . ?
N2A Er1 N1A 136.39(17) 2 . ?
O2 Er1 N1A 68.62(11) 2 2 ?
O2 Er1 N1A 77.52(10) . 2 ?
O3 Er1 N1A 134.65(9) 2 2 ?
O3 Er1 N1A 123.97(13) . 2 ?
N2A Er1 N1A 136.39(17) . 2 ?
N2A Er1 N1A 68.26(18) 2 2 ?
N1A Er1 N1A 69.7(2) . 2 ?
O2 Er1 O4 72.82(9) 2 . ?
O2 Er1 O4 77.72(10) . . ?
O3 Er1 O4 112.21(11) 2 . ?
O3 Er1 O4 136.54(8) . . ?
N2A Er1 O4 61.86(16) . . ?
N2A Er1 O4 141.36(15) 2 . ?
N1A Er1 O4 11.82(15) . . ?
N1A Er1 O4 78.45(14) 2 . ?
O2 Er1 O4 77.72(10) 2 2 ?
O2 Er1 O4 72.83(9) . 2 ?
O3 Er1 O4 136.54(8) 2 2 ?
O3 Er1 O4 112.21(11) . 2 ?
N2A Er1 O4 141.36(15) . 2 ?
N2A Er1 O4 61.86(16) 2 2 ?
N1A Er1 O4 78.45(14) . 2 ?
N1A Er1 O4 11.82(15) 2 2 ?
O4 Er1 O4 88.19(17) . 2 ?
O2 Er1 O5 111.42(13) 2 . ?
O2 Er1 O5 83.42(12) . . ?
O3 Er1 O5 72.06(10) 2 . ?
O3 Er1 O5 76.32(11) . . ?
N2A Er1 O5 8.88(16) . . ?
N2A Er1 O5 146.65(17) 2 . ?
N1A Er1 O5 76.22(14) . . ?
N1A Er1 O5 145.07(13) 2 . ?
O4 Er1 O5 68.98(12) . . ?
O4 Er1 O5 150.18(11) 2 . ?
O2 Er1 O5 83.42(12) 2 2 ?
O2 Er1 O5 111.42(13) . 2 ?
O3 Er1 O5 76.32(11) 2 2 ?
O3 Er1 O5 72.06(10) . 2 ?
N2A Er1 O5 146.65(17) . 2 ?
N2A Er1 O5 8.88(16) 2 2 ?
N1A Er1 O5 145.07(13) . 2 ?
N1A Er1 O5 76.22(14) 2 2 ?
O4 Er1 O5 150.18(11) . 2 ?
O4 Er1 O5 68.98(12) 2 2 ?
O5 Er1 O5 138.50(18) . 2 ?
C2 O2 Er1 132.30(19) . . ?
C4 O3 Er1 135.36(18) . . ?
F3B C1 F1B 110.2(5) . . ?
F3B C1 F2B 117.6(6) . . ?
F1B C1 F2B 101.6(6) . . ?
F3B C1 F3A 47.1(5) . . ?
F1B C1 F3A 64.8(5) . . ?
F2B C1 F3A 138.4(5) . . ?
F3B C1 F1A 145.2(5) . . ?
F1B C1 F1A 57.2(6) . . ?
F2B C1 F1A 47.6(7) . . ?
F3A C1 F1A 117.8(6) . . ?
F3B C1 F2A 63.3(5) . . ?
F1B C1 F2A 151.5(5) . . ?
F2B C1 F2A 63.3(5) . . ?
F3A C1 F2A 109.2(6) . . ?
F1A C1 F2A 110.8(6) . . ?
F3B C1 C2 108.1(3) . . ?
F1B C1 C2 105.2(4) . . ?
F2B C1 C2 113.3(4) . . ?
F3A C1 C2 108.2(3) . . ?
F1A C1 C2 106.6(5) . . ?
F2A C1 C2 103.1(4) . . ?
O2 C2 C3 127.3(2) . . ?
O2 C2 C1 115.2(2) . . ?
C3 C2 C1 117.4(2) . . ?
C2 C3 C4 123.8(3) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
O3 C4 C3 123.5(2) . . ?
O3 C4 C5 117.9(3) . . ?
C3 C4 C5 118.6(3) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
F2B F1A F1B 118.6(9) . . ?
F2B F1A C1 64.0(5) . . ?
F1B F1A C1 59.2(4) . . ?
C1 F2A F3B 55.8(4) . . ?
C1 F2A F2B 56.7(4) . . ?
F3B F2A F2B 105.5(6) . . ?
F3B F3A C1 64.0(5) . . ?
F3B F3A F1B 118.2(6) . . ?
C1 F3A F1B 56.3(4) . . ?
F1A F1B C1 63.6(5) . . ?
F1A F1B F3A 118.2(7) . . ?
C1 F1B F3A 58.9(4) . . ?
F1A F2B C1 68.4(6) . . ?
F1A F2B F2A 128.2(8) . . ?
C1 F2B F2A 60.0(4) . . ?
F3A F3B C1 68.9(5) . . ?
F3A F3B F2A 127.9(6) . . ?
C1 F3B F2A 60.8(4) . . ?
C9 O4 Er1 132.9(3) . . ?
C7 O5 Er1 138.1(3) . . ?
O5 C7 C8 118.3(4) . . ?
O5 C7 C6 123.6(4) . . ?
C8 C7 C6 117.7(4) . . ?
C9 C8 C7 126.2(4) . . ?
C9 C8 H8 116.9 . . ?
C7 C8 H8 116.9 . . ?
O4 C9 C8 124.0(3) . . ?
O4 C9 C10 119.5(3) . . ?
C8 C9 C10 116.3(3) . . ?
F6 C10 F5 100.8(5) . . ?
F6 C10 F4 119.4(7) . . ?
F5 C10 F4 103.0(5) . . ?
F6 C10 C9 110.3(4) . . ?
F5 C10 C9 109.4(5) . . ?
F4 C10 C9 112.6(6) . . ?
C10A N1A C6A 118.6(5) . . ?
C10A N1A Er1 123.8(4) . . ?
C6A N1A Er1 117.5(4) . . ?
C1A N2A C2A 115.4(4) . . ?
C1A N2A Er1 122.6(4) . . ?
C2A N2A Er1 121.9(4) . . ?
N2A C1A C5A 124.1(5) . . ?
N2A C1A C6A 114.9(3) . . ?
C5A C1A C6A 121.1(4) . . ?
N2A C2A C3A 124.3(7) . . ?
N2A C2A H2A 117.9 . . ?
C3A C2A H2A 117.9 . . ?
C4A C3A C2A 117.3(8) . . ?
C4A C3A H3A 121.3 . . ?
C2A C3A H3A 121.3 . . ?
C3A C4A C5A 124.8(6) . . ?
C3A C4A H4A 117.6 . . ?
C5A C4A H4A 117.6 . . ?
C4A C5A C1A 114.1(6) . . ?
C4A C5A H5A1 122.9 . . ?
C1A C5A H5A1 123.0 . . ?
C7A C6A N1A 116.8(5) . . ?
C7A C6A C1A 126.9(4) . . ?
N1A C6A C1A 116.3(4) . . ?
C6A C7A C8A 121.2(5) . . ?
C6A C7A H7A 119.4 . . ?
C8A C7A H7A 119.4 . . ?
C9A C8A C7A 118.7(9) . . ?
C9A C8A H8A 120.6 . . ?
C7A C8A H8A 120.6 . . ?
C8A C9A C10A 121.9(9) . . ?
C8A C9A H9A 119.0 . . ?
C10A C9A H9A 119.1 . . ?
N1A C10A C9A 122.6(5) . . ?
N1A C10A C10A 106.2(4) . 2 ?
C9A C10A C10A 121.5(5) . 2 ?
N1A C10A H10A 118.7 . . ?
C9A C10A H10A 118.7 . . ?
C10A C10A H10A 33.4 2 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O2 Er1 O2 C2 -171.5(3) 2 . . . ?
O3 Er1 O2 C2 -14.2(4) 2 . . . ?
O3 Er1 O2 C2 21.3(3) . . . . ?
N2A Er1 O2 C2 -62.6(3) . . . . ?
N2A Er1 O2 C2 93.1(4) 2 . . . ?
N1A Er1 O2 C2 -134.1(4) . . . . ?
N1A Er1 O2 C2 153.1(4) 2 . . . ?
O4 Er1 O2 C2 -126.2(3) . . . . ?
O4 Er1 O2 C2 141.9(3) 2 . . . ?
O5 Er1 O2 C2 -56.3(3) . . . . ?
O5 Er1 O2 C2 83.5(3) 2 . . . ?
O2 Er1 O3 C4 173.6(3) 2 . . . ?
O2 Er1 O3 C4 -22.0(3) . . . . ?
O3 Er1 O3 C4 139.1(3) 2 . . . ?
N2A Er1 O3 C4 57.3(3) . . . . ?
N2A Er1 O3 C4 -138.8(3) 2 . . . ?
N1A Er1 O3 C4 11.0(4) . . . . ?
N1A Er1 O3 C4 -83.4(3) 2 . . . ?
O4 Er1 O3 C4 27.7(4) . . . . ?
O4 Er1 O3 C4 -84.7(3) 2 . . . ?
O5 Er1 O3 C4 65.2(3) . . . . ?
O5 Er1 O3 C4 -142.0(3) 2 . . . ?
Er1 O2 C2 C3 -16.3(6) . . . . ?
Er1 O2 C2 C1 160.0(2) . . . . ?
F3B C1 C2 O2 53.2(5) . . . . ?
F1B C1 C2 O2 -64.5(5) . . . . ?
F2B C1 C2 O2 -174.6(6) . . . . ?
F3A C1 C2 O2 3.4(6) . . . . ?
F1A C1 C2 O2 -124.2(6) . . . . ?
F2A C1 C2 O2 119.1(5) . . . . ?
F3B C1 C2 C3 -130.1(5) . . . . ?
F1B C1 C2 C3 112.2(5) . . . . ?
F2B C1 C2 C3 2.1(7) . . . . ?
F3A C1 C2 C3 -179.9(5) . . . . ?
F1A C1 C2 C3 52.5(6) . . . . ?
F2A C1 C2 C3 -64.2(5) . . . . ?
O2 C2 C3 C4 -2.5(7) . . . . ?
C1 C2 C3 C4 -178.7(4) . . . . ?
Er1 O3 C4 C3 15.9(5) . . . . ?
Er1 O3 C4 C5 -162.6(3) . . . . ?
C2 C3 C4 O3 3.0(7) . . . . ?
C2 C3 C4 C5 -178.5(5) . . . . ?
F3B C1 F1A F2B 77.6(12) . . . . ?
F1B C1 F1A F2B 155.6(9) . . . . ?
F3A C1 F1A F2B 131.5(7) . . . . ?
F2A C1 F1A F2B 4.7(8) . . . . ?
C2 C1 F1A F2B -106.7(7) . . . . ?
F3B C1 F1A F1B -78.0(12) . . . . ?
F2B C1 F1A F1B -155.6(9) . . . . ?
F3A C1 F1A F1B -24.1(8) . . . . ?
F2A C1 F1A F1B -150.8(6) . . . . ?
C2 C1 F1A F1B 97.7(6) . . . . ?
F1B C1 F2A F3B 83.3(11) . . . . ?
F2B C1 F2A F3B 146.3(6) . . . . ?
F3A C1 F2A F3B 11.0(4) . . . . ?
F1A C1 F2A F3B 142.4(6) . . . . ?
C2 C1 F2A F3B -103.9(3) . . . . ?
F3B C1 F2A F2B -146.3(6) . . . . ?
F1B C1 F2A F2B -63.0(12) . . . . ?
F3A C1 F2A F2B -135.3(5) . . . . ?
F1A C1 F2A F2B -3.9(7) . . . . ?
C2 C1 F2A F2B 109.7(5) . . . . ?
F1B C1 F3A F3B -163.3(6) . . . . ?
F2B C1 F3A F3B -84.6(10) . . . . ?
F1A C1 F3A F3B -141.0(7) . . . . ?
F2A C1 F3A F3B -13.5(5) . . . . ?
C2 C1 F3A F3B 98.1(5) . . . . ?
F3B C1 F3A F1B 163.3(6) . . . . ?
F2B C1 F3A F1B 78.6(10) . . . . ?
F1A C1 F3A F1B 22.3(7) . . . . ?
F2A C1 F3A F1B 149.8(4) . . . . ?
C2 C1 F3A F1B -98.6(4) . . . . ?
F2B F1A F1B C1 -25.0(8) . . . . ?
F2B F1A F1B F3A -2.3(13) . . . . ?
C1 F1A F1B F3A 22.8(6) . . . . ?
F3B C1 F1B F1A 143.5(7) . . . . ?
F2B C1 F1B F1A 18.2(7) . . . . ?
F3A C1 F1B F1A 156.5(7) . . . . ?
F2A C1 F1B F1A 72.5(13) . . . . ?
C2 C1 F1B F1A -100.2(6) . . . . ?
F3B C1 F1B F3A -13.0(5) . . . . ?
F2B C1 F1B F3A -138.4(5) . . . . ?
F1A C1 F1B F3A -156.5(7) . . . . ?
F2A C1 F1B F3A -84.0(11) . . . . ?
C2 C1 F1B F3A 103.3(4) . . . . ?
F3B F3A F1B F1A -6.8(11) . . . . ?
C1 F3A F1B F1A -23.9(7) . . . . ?
F3B F3A F1B C1 17.1(6) . . . . ?
F1B F1A F2B C1 23.9(8) . . . . ?
F1B F1A F2B F2A 18.4(16) . . . . ?
C1 F1A F2B F2A -5.5(9) . . . . ?
F3B C1 F2B F1A -141.0(7) . . . . ?
F1B C1 F2B F1A -20.8(8) . . . . ?
F3A C1 F2B F1A -85.6(11) . . . . ?
F2A C1 F2B F1A -175.0(9) . . . . ?
C2 C1 F2B F1A 91.5(7) . . . . ?
F3B C1 F2B F2A 34.0(6) . . . . ?
F1B C1 F2B F2A 154.3(6) . . . . ?
F3A C1 F2B F2A 89.4(10) . . . . ?
F1A C1 F2B F2A 175.0(9) . . . . ?
C2 C1 F2B F2A -93.4(5) . . . . ?
C1 F2A F2B F1A 5.9(10) . . . . ?
F3B F2A F2B F1A -22.5(13) . . . . ?
F3B F2A F2B C1 -28.4(5) . . . . ?
F1B F3A F3B C1 -15.8(6) . . . . ?
C1 F3A F3B F2A 15.8(7) . . . . ?
F1B F3A F3B F2A 0.0(11) . . . . ?
F1B C1 F3B F3A 16.1(6) . . . . ?
F2B C1 F3B F3A 131.8(6) . . . . ?
F1A C1 F3B F3A 77.3(11) . . . . ?
F2A C1 F3B F3A 165.8(6) . . . . ?
C2 C1 F3B F3A -98.3(5) . . . . ?
F1B C1 F3B F2A -149.6(4) . . . . ?
F2B C1 F3B F2A -34.0(6) . . . . ?
F3A C1 F3B F2A -165.8(6) . . . . ?
F1A C1 F3B F2A -88.5(11) . . . . ?
C2 C1 F3B F2A 95.9(4) . . . . ?
C1 F2A F3B F3A -16.9(7) . . . . ?
F2B F2A F3B F3A 11.8(10) . . . . ?
F2B F2A F3B C1 28.7(5) . . . . ?
O2 Er1 O4 C9 -156.2(5) 2 . . . ?
O2 Er1 O4 C9 53.2(5) . . . . ?
O3 Er1 O4 C9 -93.5(5) 2 . . . ?
O3 Er1 O4 C9 5.0(5) . . . . ?
N2A Er1 O4 C9 -28.5(4) . . . . ?
N2A Er1 O4 C9 163.4(4) 2 . . . ?
N1A Er1 O4 C9 91.8(7) . . . . ?
N1A Er1 O4 C9 132.8(5) 2 . . . ?
O4 Er1 O4 C9 126.1(5) 2 . . . ?
O5 Er1 O4 C9 -34.3(5) . . . . ?
O5 Er1 O4 C9 165.1(4) 2 . . . ?
O2 Er1 O5 C7 93.8(7) 2 . . . ?
O2 Er1 O5 C7 -46.1(6) . . . . ?
O3 Er1 O5 C7 156.6(7) 2 . . . ?
O3 Er1 O5 C7 -120.1(7) . . . . ?
N2A Er1 O5 C7 -2.4(9) . . . . ?
N2A Er1 O5 C7 -167.0(6) 2 . . . ?
N1A Er1 O5 C7 23.4(6) . . . . ?
N1A Er1 O5 C7 10.9(8) 2 . . . ?
O4 Er1 O5 C7 33.2(6) . . . . ?
O4 Er1 O5 C7 -9.2(8) 2 . . . ?
O5 Er1 O5 C7 -161.2(7) 2 . . . ?
Er1 O5 C7 C8 -23.0(11) . . . . ?
Er1 O5 C7 C6 164.7(6) . . . . ?
O5 C7 C8 C9 -5.1(12) . . . . ?
C6 C7 C8 C9 167.7(8) . . . . ?
Er1 O4 C9 C8 28.9(9) . . . . ?
Er1 O4 C9 C10 -146.6(4) . . . . ?
C7 C8 C9 O4 1.3(12) . . . . ?
C7 C8 C9 C10 177.0(7) . . . . ?
O4 C9 C10 F6 -37.6(8) . . . . ?
C8 C9 C10 F6 146.6(7) . . . . ?
O4 C9 C10 F5 72.4(6) . . . . ?
C8 C9 C10 F5 -103.4(6) . . . . ?
O4 C9 C10 F4 -173.7(6) . . . . ?
C8 C9 C10 F4 10.5(8) . . . . ?
O2 Er1 N1A C10A 57.9(5) 2 . . . ?
O2 Er1 N1A C10A -97.8(5) . . . . ?
O3 Er1 N1A C10A 117.2(5) 2 . . . ?
O3 Er1 N1A C10A -131.8(4) . . . . ?
N2A Er1 N1A C10A 178.1(5) . . . . ?
N2A Er1 N1A C10A 2.3(6) 2 . . . ?
N1A Er1 N1A C10A -13.6(4) 2 . . . ?
O4 Er1 N1A C10A 123.1(7) . . . . ?
O4 Er1 N1A C10A -21.9(5) 2 . . . ?
O5 Er1 N1A C10A 174.0(5) . . . . ?
O5 Er1 N1A C10A -0.6(6) 2 . . . ?
O2 Er1 N1A C6A -126.5(3) 2 . . . ?
O2 Er1 N1A C6A 77.8(3) . . . . ?
O3 Er1 N1A C6A -67.2(3) 2 . . . ?
O3 Er1 N1A C6A 43.8(4) . . . . ?
N2A Er1 N1A C6A -6.3(3) . . . . ?
N2A Er1 N1A C6A 177.9(2) 2 . . . ?
N1A Er1 N1A C6A 162.0(4) 2 . . . ?
O4 Er1 N1A C6A -61.3(6) . . . . ?
O4 Er1 N1A C6A 153.7(3) 2 . . . ?
O5 Er1 N1A C6A -10.4(3) . . . . ?
O5 Er1 N1A C6A 175.0(3) 2 . . . ?
O2 Er1 N2A C1A 70.1(3) 2 . . . ?
O2 Er1 N2A C1A -67.4(3) . . . . ?
O3 Er1 N2A C1A 137.1(3) 2 . . . ?
O3 Er1 N2A C1A -142.0(3) . . . . ?
N2A Er1 N2A C1A 177.6(3) 2 . . . ?
N1A Er1 N2A C1A 4.5(3) . . . . ?
N1A Er1 N2A C1A -11.6(5) 2 . . . ?
O4 Er1 N2A C1A 15.4(3) . . . . ?
O4 Er1 N2A C1A -28.0(5) 2 . . . ?
O5 Er1 N2A C1A 157.4(13) . . . . ?
O5 Er1 N2A C1A -176.8(3) 2 . . . ?
O2 Er1 N2A C2A -114.8(4) 2 . . . ?
O2 Er1 N2A C2A 107.7(4) . . . . ?
O3 Er1 N2A C2A -47.8(4) 2 . . . ?
O3 Er1 N2A C2A 33.1(4) . . . . ?
N2A Er1 N2A C2A -7.3(4) 2 . . . ?
N1A Er1 N2A C2A 179.5(5) . . . . ?
N1A Er1 N2A C2A 163.4(4) 2 . . . ?
O4 Er1 N2A C2A -169.5(5) . . . . ?
O4 Er1 N2A C2A 147.1(4) 2 . . . ?
O5 Er1 N2A C2A -27.5(9) . . . . ?
O5 Er1 N2A C2A -1.7(6) 2 . . . ?
C2A N2A C1A C5A 1.4(6) . . . . ?
Er1 N2A C1A C5A 176.8(3) . . . . ?
C2A N2A C1A C6A -177.5(4) . . . . ?
Er1 N2A C1A C6A -2.1(4) . . . . ?
C1A N2A C2A C3A -1.5(8) . . . . ?
Er1 N2A C2A C3A -176.9(4) . . . . ?
N2A C2A C3A C4A 1.3(9) . . . . ?
C2A C3A C4A C5A -0.8(10) . . . . ?
C3A C4A C5A C1A 0.7(9) . . . . ?
N2A C1A C5A C4A -1.0(7) . . . . ?
C6A C1A C5A C4A 177.8(4) . . . . ?
C10A N1A C6A C7A 2.1(6) . . . . ?
Er1 N1A C6A C7A -173.7(3) . . . . ?
C10A N1A C6A C1A -176.4(4) . . . . ?
Er1 N1A C6A C1A 7.7(4) . . . . ?
N2A C1A C6A C7A 177.8(4) . . . . ?
C5A C1A C6A C7A -1.1(5) . . . . ?
N2A C1A C6A N1A -3.9(5) . . . . ?
C5A C1A C6A N1A 177.3(4) . . . . ?
N1A C6A C7A C8A 0.0(7) . . . . ?
C1A C6A C7A C8A 178.4(5) . . . . ?
C6A C7A C8A C9A -3.4(13) . . . . ?
C7A C8A C9A C10A 4.3(15) . . . . ?
C6A N1A C10A C9A -1.5(9) . . . . ?
Er1 N1A C10A C9A 174.1(5) . . . . ?
C6A N1A C10A C10A -147.8(4) . . . 2 ?
Er1 N1A C10A C10A 27.8(7) . . . 2 ?
C8A C9A C10A N1A -2.1(14) . . . . ?
C8A C9A C10A C10A 139.2(9) . . . 2 ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         1.426
_refine_diff_density_min         -2.643
_refine_diff_density_rms         0.192
_database_code_depnum_ccdc_archive 'CCDC 997691'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_erbatho

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 Tris(1,1,1-trifluoro-2,4-pentanedionate)mono(bathophenanthroline)erbium(III)  
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H28 Er F9 N2 O6'
_chemical_formula_weight         958.89

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'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   17.2382(4)
_cell_length_b                   16.2042(3)
_cell_length_c                   14.0954(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.4740(10)
_cell_angle_gamma                90.00
_cell_volume                     3844.34(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5967
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      21.62

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.657
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1892
_exptl_absorpt_coefficient_mu    2.275
_exptl_absorpt_correction_T_min  0.743
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72839
_diffrn_reflns_av_R_equivalents  0.0816
_diffrn_reflns_av_sigmaI/netI    0.0504
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         25.73
_reflns_number_total             7322
_reflns_number_gt                4969
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0363P)²+7.7913P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7322
_refine_ls_number_parameters     517
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0763
_refine_ls_R_factor_gt           0.0377
_refine_ls_wR_factor_ref         0.0929
_refine_ls_wR_factor_gt          0.0784
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.006
_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
Er1 Er 0.260636(14) -0.594816(15) 0.379047(18) 0.03822(9) Uani 1 1 d . . .
N1 N 0.1548(3) -0.6703(3) 0.4416(3) 0.0423(11) Uani 1 1 d . . .
N2 N 0.2984(2) -0.7353(3) 0.4524(3) 0.0388(10) Uani 1 1 d . . .
C1 C 0.0847(3) -0.6360(4) 0.4436(5) 0.0556(16) Uani 1 1 d . . .
H1 H 0.0758 -0.5817 0.4229 0.067 Uiso 1 1 calc R . .
C2 C 0.0251(3) -0.6772(4) 0.4750(5) 0.0571(17) Uani 1 1 d . . .
H2 H -0.0221 -0.6497 0.4759 0.069 Uiso 1 1 calc R . .
C3 C 0.0335(3) -0.7569(4) 0.5046(4) 0.0455(14) Uani 1 1 d . . .
C4 C 0.1064(3) -0.7965(3) 0.5011(4) 0.0408(13) Uani 1 1 d . . .
C5 C 0.1214(3) -0.8815(3) 0.5234(4) 0.0501(15) Uani 1 1 d . . .
H5 H 0.0817 -0.9137 0.5399 0.060 Uiso 1 1 calc R . .
C6 C 0.1921(3) -0.9163(3) 0.5209(4) 0.0485(14) Uani 1 1 d . . .
H6 H 0.1999 -0.9720 0.5353 0.058 Uiso 1 1 calc R . .
C7 C 0.2545(3) -0.8697(3) 0.4968(4) 0.0395(13) Uani 1 1 d . . .
C8 C 0.3307(3) -0.9031(4) 0.4944(4) 0.0427(13) Uani 1 1 d . . .
C9 C 0.3868(3) -0.8504(4) 0.4726(4) 0.0497(15) Uani 1 1 d . . .
H9 H 0.4367 -0.8704 0.4693 0.060 Uiso 1 1 calc R . .
C10 C 0.3694(3) -0.7673(4) 0.4554(4) 0.0447(14) Uani 1 1 d . . .
H10 H 0.4097 -0.7324 0.4454 0.054 Uiso 1 1 calc R . .
C11 C 0.2412(3) -0.7867(3) 0.4723(3) 0.0348(12) Uani 1 1 d . . .
C12 C 0.1653(3) -0.7500(3) 0.4712(4) 0.0360(12) Uani 1 1 d . . .
C13 C -0.0302(3) -0.7979(4) 0.5426(5) 0.0514(15) Uani 1 1 d . . .
C14 C -0.0177(4) -0.8254(4) 0.6374(5) 0.0681(19) Uani 1 1 d . . .
H14 H 0.0329 -0.8218 0.6770 0.082 Uiso 1 1 calc R . .
C15 C -0.0787(5) -0.8579(5) 0.6741(6) 0.090(3) Uani 1 1 d . . .
H15 H -0.0695 -0.8748 0.7386 0.108 Uiso 1 1 calc R . .
C16 C -0.1511(5) -0.8653(5) 0.6173(8) 0.090(3) Uani 1 1 d . . .
H16 H -0.1919 -0.8873 0.6430 0.108 Uiso 1 1 calc R . .
C17 C -0.1664(4) -0.8414(5) 0.5221(7) 0.086(3) Uani 1 1 d . . .
H17 H -0.2167 -0.8483 0.4826 0.103 Uiso 1 1 calc R . .
C18 C -0.1049(4) -0.8064(4) 0.4857(5) 0.0675(19) Uani 1 1 d . . .
H18 H -0.1148 -0.7884 0.4215 0.081 Uiso 1 1 calc R . .
C19 C 0.3508(3) -0.9916(3) 0.5113(4) 0.0421(13) Uani 1 1 d . . .
C20 C 0.3692(3) -1.0384(4) 0.4383(5) 0.0565(17) Uani 1 1 d . . .
H20 H 0.3675 -1.0148 0.3778 0.068 Uiso 1 1 calc R . .
C21 C 0.3902(4) -1.1203(4) 0.4535(6) 0.070(2) Uani 1 1 d . . .
H21 H 0.4010 -1.1516 0.4026 0.083 Uiso 1 1 calc R . .
C22 C 0.3954(4) -1.1551(4) 0.5406(7) 0.073(2) Uani 1 1 d . . .
H22 H 0.4104 -1.2101 0.5503 0.088 Uiso 1 1 calc R . .
C23 C 0.3784(4) -1.1091(4) 0.6161(6) 0.071(2) Uani 1 1 d . . .
H23 H 0.3825 -1.1331 0.6770 0.085 Uiso 1 1 calc R . .
C24 C 0.3554(4) -1.0275(4) 0.6016(4) 0.0558(16) Uani 1 1 d . . .
H24 H 0.3431 -0.9969 0.6522 0.067 Uiso 1 1 calc R . .
O1 O 0.3013(2) -0.4635(2) 0.3452(3) 0.0547(11) Uani 1 1 d . . .
O2 O 0.1499(2) -0.5303(2) 0.2916(3) 0.0529(10) Uani 1 1 d . . .
C25 C 0.3155(5) -0.3178(4) 0.3543(7) 0.100(3) Uani 1 1 d . . .
H25A H 0.3205 -0.3030 0.4213 0.150 Uiso 1 1 calc R . .
H25B H 0.2904 -0.2736 0.3137 0.150 Uiso 1 1 calc R . .
H25C H 0.3673 -0.3278 0.3418 0.150 Uiso 1 1 calc R . .
C26 C 0.2650(4) -0.3961(4) 0.3322(5) 0.0581(16) Uani 1 1 d . . .
C27 C 0.1825(4) -0.3887(4) 0.3000(5) 0.0657(19) Uani 1 1 d . . .
H27 H 0.1605 -0.3361 0.2915 0.079 Uiso 1 1 calc R . .
C28 C 0.1334(4) -0.4544(4) 0.2808(5) 0.0586(17) Uani 1 1 d . . .
C29 C 0.0480(5) -0.4369(5) 0.2411(8) 0.084(2) Uani 1 1 d . . .
F1 F 0.0218(3) -0.4706(4) 0.1564(5) 0.144(2) Uani 1 1 d . . .
F2 F 0.0274(3) -0.3581(3) 0.2318(5) 0.142(2) Uani 1 1 d . . .
F3 F 0.0028(3) -0.4686(4) 0.2982(5) 0.150(2) Uani 1 1 d . . .
O3 O 0.3771(2) -0.5811(2) 0.4962(3) 0.0502(10) Uani 1 1 d . . .
O4 O 0.2299(2) -0.5172(3) 0.5020(3) 0.0534(10) Uani 1 1 d . . .
C30 C 0.4873(4) -0.5432(5) 0.6184(5) 0.075(2) Uani 1 1 d . . .
H30A H 0.5126 -0.5845 0.5867 0.112 Uiso 1 1 calc R . .
H30B H 0.4918 -0.5580 0.6853 0.112 Uiso 1 1 calc R . .
H30C H 0.5126 -0.4908 0.6147 0.112 Uiso 1 1 calc R . .
C31 C 0.4017(4) -0.5371(4) 0.5693(4) 0.0524(15) Uani 1 1 d . . .
C32 C 0.3518(4) -0.4839(4) 0.6073(5) 0.0625(18) Uani 1 1 d . . .
H32 H 0.3743 -0.4501 0.6593 0.075 Uiso 1 1 calc R . .
C33 C 0.2718(4) -0.4794(4) 0.5718(5) 0.0555(16) Uani 1 1 d . . .
C34 C 0.2252(6) -0.4199(6) 0.6204(7) 0.094(3) Uani 1 1 d . . .
F4 F 0.2635(4) -0.3821(6) 0.6949(6) 0.214(4) Uani 1 1 d . . .
F5 F 0.1664(5) -0.4530(5) 0.6461(7) 0.221(5) Uani 1 1 d . . .
F6 F 0.1921(6) -0.3639(5) 0.5664(6) 0.225(5) Uani 1 1 d . . .
O5 O 0.2094(2) -0.6966(3) 0.2633(3) 0.0529(10) Uani 1 1 d . . .
O6 O 0.3558(2) -0.6230(2) 0.2935(3) 0.0500(10) Uani 1 1 d . . .
C35 C 0.1953(5) -0.8335(4) 0.2030(5) 0.080(2) Uani 1 1 d . . .
H35A H 0.2101 -0.8723 0.2553 0.120 Uiso 1 1 calc R . .
H35B H 0.2065 -0.8566 0.1447 0.120 Uiso 1 1 calc R . .
H35C H 0.1395 -0.8218 0.1931 0.120 Uiso 1 1 calc R . .
C36 C 0.2419(4) -0.7549(4) 0.2281(4) 0.0556(16) Uani 1 1 d . . .
C37 C 0.3219(4) -0.7499(4) 0.2152(4) 0.0625(18) Uani 1 1 d . . .
H37 H 0.3413 -0.7925 0.1825 0.075 Uiso 1 1 calc R . .
C38 C 0.3707(4) -0.6856(4) 0.2485(4) 0.0488(15) Uani 1 1 d . . .
C39 C 0.4560(4) -0.6891(5) 0.2355(5) 0.0652(19) Uani 1 1 d . . .
F7 F 0.4771(2) -0.6201(3) 0.1973(3) 0.0839(12) Uani 1 1 d . . .
F8 F 0.5058(2) -0.6953(3) 0.3214(3) 0.1067(17) Uani 1 1 d . . .
F9 F 0.4724(3) -0.7498(3) 0.1799(4) 0.1133(17) 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 O6 2.282(4) . ?
Er1 O2 2.289(4) . ?
Er1 O4 2.295(4) . ?
Er1 O3 2.318(4) . ?
Er1 O1 2.321(4) . ?
Er1 O5 2.353(4) . ?
Er1 N1 2.509(4) . ?
Er1 N2 2.527(4) . ?
N1 C1 1.335(7) . ?
N1 C12 1.358(6) . ?
N2 C10 1.320(6) . ?
N2 C11 1.366(6) . ?
C1 C2 1.377(8) . ?
C1 H1 0.9300 . ?
C2 C3 1.354(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.422(7) . ?
C3 C13 1.480(7) . ?
C4 C12 1.400(7) . ?
C4 C5 1.423(7) . ?
C5 C6 1.350(8) . ?
C5 H5 0.9300 . ?
C6 C7 1.414(7) . ?
C6 H6 0.9300 . ?
C7 C11 1.395(7) . ?
C7 C8 1.429(7) . ?
C8 C9 1.374(8) . ?
C8 C19 1.482(7) . ?
C9 C10 1.390(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.434(7) . ?
C13 C18 1.369(8) . ?
C13 C14 1.380(8) . ?
C14 C15 1.373(9) . ?
C14 H14 0.9300 . ?
C15 C16 1.335(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.366(11) . ?
C16 H16 0.9300 . ?
C17 C18 1.395(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.370(8) . ?
C19 C24 1.387(8) . ?
C20 C21 1.379(9) . ?
C20 H20 0.9300 . ?
C21 C22 1.337(10) . ?
C21 H21 0.9300 . ?
C22 C23 1.382(10) . ?
C22 H22 0.9300 . ?
C23 C24 1.383(8) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
O1 C26 1.252(7) . ?
O2 C28 1.264(7) . ?
C25 C26 1.532(9) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.402(9) . ?
C27 C28 1.351(9) . ?
C27 H27 0.9300 . ?
C28 C29 1.485(10) . ?
C29 F1 1.301(10) . ?
C29 F2 1.324(9) . ?
C29 F3 1.337(10) . ?
O3 C31 1.250(7) . ?
O4 C33 1.248(7) . ?
C30 C31 1.492(8) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.404(9) . ?
C32 C33 1.362(9) . ?
C32 H32 0.9300 . ?
C33 C34 1.510(10) . ?
C34 F6 1.242(10) . ?
C34 F5 1.267(11) . ?
C34 F4 1.271(10) . ?
O5 C36 1.254(7) . ?
O6 C38 1.252(7) . ?
C35 C36 1.507(9) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.432(9) . ?
C37 C38 1.357(8) . ?
C37 H37 0.9300 . ?
C38 C39 1.522(9) . ?
C39 F7 1.326(8) . ?
C39 F9 1.327(7) . ?
C39 F8 1.328(7) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Er1 O2 114.73(14) . . ?
O6 Er1 O4 144.94(14) . . ?
O2 Er1 O4 81.63(14) . . ?
O6 Er1 O3 77.55(14) . . ?
O2 Er1 O3 146.41(14) . . ?
O4 Er1 O3 73.47(14) . . ?
O6 Er1 O1 77.94(14) . . ?
O2 Er1 O1 74.02(14) . . ?
O4 Er1 O1 77.44(14) . . ?
O3 Er1 O1 78.77(14) . . ?
O6 Er1 O5 72.45(14) . . ?
O2 Er1 O5 78.62(14) . . ?
O4 Er1 O5 142.62(14) . . ?
O3 Er1 O5 134.27(14) . . ?
O1 Er1 O5 125.75(14) . . ?
O6 Er1 N1 138.45(14) . . ?
O2 Er1 N1 80.01(14) . . ?
O4 Er1 N1 72.39(15) . . ?
O3 Er1 N1 112.32(14) . . ?
O1 Er1 N1 142.54(14) . . ?
O5 Er1 N1 73.13(14) . . ?
O6 Er1 N2 83.37(13) . . ?
O2 Er1 N2 138.00(13) . . ?
O4 Er1 N2 105.43(14) . . ?
O3 Er1 N2 71.79(13) . . ?
O1 Er1 N2 147.89(13) . . ?
O5 Er1 N2 71.16(14) . . ?
N1 Er1 N2 63.89(13) . . ?
C1 N1 C12 116.7(5) . . ?
C1 N1 Er1 122.3(4) . . ?
C12 N1 Er1 120.9(3) . . ?
C10 N2 C11 117.3(5) . . ?
C10 N2 Er1 121.5(3) . . ?
C11 N2 Er1 119.9(3) . . ?
N1 C1 C2 123.2(6) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 121.5(6) . . ?
C3 C2 H2 119.2 . . ?
C1 C2 H2 119.2 . . ?
C2 C3 C4 117.2(5) . . ?
C2 C3 C13 120.1(5) . . ?
C4 C3 C13 122.7(5) . . ?
C12 C4 C3 118.1(5) . . ?
C12 C4 C5 118.5(5) . . ?
C3 C4 C5 123.3(5) . . ?
C6 C5 C4 121.4(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 121.4(5) . . ?
C5 C6 H6 119.3 . . ?
C7 C6 H6 119.3 . . ?
C11 C7 C6 118.8(5) . . ?
C11 C7 C8 117.5(5) . . ?
C6 C7 C8 123.7(5) . . ?
C9 C8 C7 117.7(5) . . ?
C9 C8 C19 119.1(5) . . ?
C7 C8 C19 123.1(5) . . ?
C8 C9 C10 120.3(5) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
N2 C10 C9 123.4(5) . . ?
N2 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
N2 C11 C7 123.5(5) . . ?
N2 C11 C12 116.3(5) . . ?
C7 C11 C12 120.2(5) . . ?
N1 C12 C4 123.2(5) . . ?
N1 C12 C11 117.2(4) . . ?
C4 C12 C11 119.6(5) . . ?
C18 C13 C14 117.8(6) . . ?
C18 C13 C3 120.7(6) . . ?
C14 C13 C3 121.4(6) . . ?
C15 C14 C13 121.1(7) . . ?
C15 C14 H14 119.5 . . ?
C13 C14 H14 119.5 . . ?
C16 C15 C14 120.0(8) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C17 121.4(7) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 118.4(7) . . ?
C16 C17 H17 120.8 . . ?
C18 C17 H17 120.8 . . ?
C13 C18 C17 121.2(7) . . ?
C13 C18 H18 119.4 . . ?
C17 C18 H18 119.4 . . ?
C20 C19 C24 118.7(6) . . ?
C20 C19 C8 119.9(5) . . ?
C24 C19 C8 121.3(5) . . ?
C19 C20 C21 120.8(6) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 H20 119.6 . . ?
C22 C21 C20 120.8(7) . . ?
C22 C21 H21 119.6 . . ?
C20 C21 H21 119.6 . . ?
C21 C22 C23 119.8(7) . . ?
C21 C22 H22 120.1 . . ?
C23 C22 H22 120.1 . . ?
C22 C23 C24 120.2(7) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C19 119.7(6) . . ?
C23 C24 H24 120.2 . . ?
C19 C24 H24 120.2 . . ?
C26 O1 Er1 131.7(4) . . ?
C28 O2 Er1 130.5(4) . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O1 C26 C27 124.2(6) . . ?
O1 C26 C25 116.7(6) . . ?
C27 C26 C25 119.2(6) . . ?
C28 C27 C26 123.1(6) . . ?
C28 C27 H27 118.5 . . ?
C26 C27 H27 118.5 . . ?
O2 C28 C27 128.9(6) . . ?
O2 C28 C29 114.2(6) . . ?
C27 C28 C29 116.9(6) . . ?
F1 C29 F2 106.3(8) . . ?
F1 C29 F3 105.0(8) . . ?
F2 C29 F3 104.5(8) . . ?
F1 C29 C28 112.7(8) . . ?
F2 C29 C28 116.4(8) . . ?
F3 C29 C28 111.0(7) . . ?
C31 O3 Er1 136.8(4) . . ?
C33 O4 Er1 132.5(4) . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O3 C31 C32 122.6(6) . . ?
O3 C31 C30 118.1(6) . . ?
C32 C31 C30 119.4(6) . . ?
C33 C32 C31 123.2(6) . . ?
C33 C32 H32 118.4 . . ?
C31 C32 H32 118.4 . . ?
O4 C33 C32 129.1(6) . . ?
O4 C33 C34 113.3(6) . . ?
C32 C33 C34 117.6(7) . . ?
F6 C34 F5 101.2(10) . . ?
F6 C34 F4 104.0(10) . . ?
F5 C34 F4 105.8(9) . . ?
F6 C34 C33 114.0(8) . . ?
F5 C34 C33 113.4(8) . . ?
F4 C34 C33 116.7(8) . . ?
C36 O5 Er1 132.1(4) . . ?
C38 O6 Er1 132.8(4) . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O5 C36 C37 122.1(6) . . ?
O5 C36 C35 117.9(6) . . ?
C37 C36 C35 119.9(6) . . ?
C38 C37 C36 122.7(6) . . ?
C38 C37 H37 118.6 . . ?
C36 C37 H37 118.6 . . ?
O6 C38 C37 128.2(6) . . ?
O6 C38 C39 113.6(6) . . ?
C37 C38 C39 118.2(6) . . ?
F7 C39 F9 105.9(6) . . ?
F7 C39 F8 104.6(6) . . ?
F9 C39 F8 107.7(6) . . ?
F7 C39 C38 112.1(5) . . ?
F9 C39 C38 115.7(6) . . ?
F8 C39 C38 110.2(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O6 Er1 N1 C1 -143.6(4) . . . . ?
O2 Er1 N1 C1 -27.4(5) . . . . ?
O4 Er1 N1 C1 56.9(5) . . . . ?
O3 Er1 N1 C1 119.9(4) . . . . ?
O1 Er1 N1 C1 19.0(6) . . . . ?
O5 Er1 N1 C1 -108.5(5) . . . . ?
N2 Er1 N1 C1 174.7(5) . . . . ?
O6 Er1 N1 C12 33.4(5) . . . . ?
O2 Er1 N1 C12 149.6(4) . . . . ?
O4 Er1 N1 C12 -126.1(4) . . . . ?
O3 Er1 N1 C12 -63.0(4) . . . . ?
O1 Er1 N1 C12 -164.0(3) . . . . ?
O5 Er1 N1 C12 68.6(4) . . . . ?
N2 Er1 N1 C12 -8.3(4) . . . . ?
O6 Er1 N2 C10 25.0(4) . . . . ?
O2 Er1 N2 C10 145.0(4) . . . . ?
O4 Er1 N2 C10 -120.4(4) . . . . ?
O3 Er1 N2 C10 -54.1(4) . . . . ?
O1 Er1 N2 C10 -29.5(5) . . . . ?
O5 Er1 N2 C10 98.6(4) . . . . ?
N1 Er1 N2 C10 178.6(4) . . . . ?
O6 Er1 N2 C11 -142.0(4) . . . . ?
O2 Er1 N2 C11 -22.0(5) . . . . ?
O4 Er1 N2 C11 72.7(4) . . . . ?
O3 Er1 N2 C11 139.0(4) . . . . ?
O1 Er1 N2 C11 163.5(3) . . . . ?
O5 Er1 N2 C11 -68.3(4) . . . . ?
N1 Er1 N2 C11 11.6(4) . . . . ?
C12 N1 C1 C2 0.9(9) . . . . ?
Er1 N1 C1 C2 178.0(5) . . . . ?
N1 C1 C2 C3 -1.2(11) . . . . ?
C1 C2 C3 C4 -0.5(9) . . . . ?
C1 C2 C3 C13 176.9(6) . . . . ?
C2 C3 C4 C12 2.4(8) . . . . ?
C13 C3 C4 C12 -175.0(5) . . . . ?
C2 C3 C4 C5 -175.4(6) . . . . ?
C13 C3 C4 C5 7.2(9) . . . . ?
C12 C4 C5 C6 3.5(9) . . . . ?
C3 C4 C5 C6 -178.7(6) . . . . ?
C4 C5 C6 C7 0.4(9) . . . . ?
C5 C6 C7 C11 -1.9(9) . . . . ?
C5 C6 C7 C8 179.1(6) . . . . ?
C11 C7 C8 C9 2.9(8) . . . . ?
C6 C7 C8 C9 -178.1(5) . . . . ?
C11 C7 C8 C19 -175.2(5) . . . . ?
C6 C7 C8 C19 3.8(8) . . . . ?
C7 C8 C9 C10 1.2(8) . . . . ?
C19 C8 C9 C10 179.3(5) . . . . ?
C11 N2 C10 C9 3.4(8) . . . . ?
Er1 N2 C10 C9 -163.9(4) . . . . ?
C8 C9 C10 N2 -4.6(9) . . . . ?
C10 N2 C11 C7 1.1(8) . . . . ?
Er1 N2 C11 C7 168.6(4) . . . . ?
C10 N2 C11 C12 178.4(5) . . . . ?
Er1 N2 C11 C12 -14.2(6) . . . . ?
C6 C7 C11 N2 176.8(5) . . . . ?
C8 C7 C11 N2 -4.2(8) . . . . ?
C6 C7 C11 C12 -0.4(8) . . . . ?
C8 C7 C11 C12 178.6(5) . . . . ?
C1 N1 C12 C4 1.2(8) . . . . ?
Er1 N1 C12 C4 -176.0(4) . . . . ?
C1 N1 C12 C11 -178.1(5) . . . . ?
Er1 N1 C12 C11 4.7(6) . . . . ?
C3 C4 C12 N1 -2.9(8) . . . . ?
C5 C4 C12 N1 175.1(5) . . . . ?
C3 C4 C12 C11 176.4(5) . . . . ?
C5 C4 C12 C11 -5.7(8) . . . . ?
N2 C11 C12 N1 6.2(7) . . . . ?
C7 C11 C12 N1 -176.4(5) . . . . ?
N2 C11 C12 C4 -173.1(5) . . . . ?
C7 C11 C12 C4 4.3(8) . . . . ?
C2 C3 C13 C18 60.5(9) . . . . ?
C4 C3 C13 C18 -122.2(7) . . . . ?
C2 C3 C13 C14 -116.4(7) . . . . ?
C4 C3 C13 C14 60.9(9) . . . . ?
C18 C13 C14 C15 -1.8(10) . . . . ?
C3 C13 C14 C15 175.2(7) . . . . ?
C13 C14 C15 C16 1.7(12) . . . . ?
C14 C15 C16 C17 0.2(14) . . . . ?
C15 C16 C17 C18 -1.9(13) . . . . ?
C14 C13 C18 C17 0.1(10) . . . . ?
C3 C13 C18 C17 -176.9(6) . . . . ?
C16 C17 C18 C13 1.7(12) . . . . ?
C9 C8 C19 C20 -62.0(7) . . . . ?
C7 C8 C19 C20 116.0(6) . . . . ?
C9 C8 C19 C24 114.6(6) . . . . ?
C7 C8 C19 C24 -67.4(7) . . . . ?
C24 C19 C20 C21 1.4(9) . . . . ?
C8 C19 C20 C21 178.1(6) . . . . ?
C19 C20 C21 C22 -2.0(10) . . . . ?
C20 C21 C22 C23 0.9(11) . . . . ?
C21 C22 C23 C24 0.6(11) . . . . ?
C22 C23 C24 C19 -1.2(10) . . . . ?
C20 C19 C24 C23 0.1(9) . . . . ?
C8 C19 C24 C23 -176.5(6) . . . . ?
O6 Er1 O1 C26 149.7(6) . . . . ?
O2 Er1 O1 C26 29.3(5) . . . . ?
O4 Er1 O1 C26 -55.5(5) . . . . ?
O3 Er1 O1 C26 -130.8(6) . . . . ?
O5 Er1 O1 C26 92.0(6) . . . . ?
N1 Er1 O1 C26 -18.6(7) . . . . ?
N2 Er1 O1 C26 -154.5(5) . . . . ?
O6 Er1 O2 C28 -92.3(5) . . . . ?
O4 Er1 O2 C28 55.2(5) . . . . ?
O3 Er1 O2 C28 13.0(7) . . . . ?
O1 Er1 O2 C28 -24.1(5) . . . . ?
O5 Er1 O2 C28 -156.8(6) . . . . ?
N1 Er1 O2 C28 128.6(5) . . . . ?
N2 Er1 O2 C28 158.9(5) . . . . ?
Er1 O1 C26 C27 -25.0(10) . . . . ?
Er1 O1 C26 C25 154.5(5) . . . . ?
O1 C26 C27 C28 0.9(11) . . . . ?
C25 C26 C27 C28 -178.6(7) . . . . ?
Er1 O2 C28 C27 16.0(11) . . . . ?
Er1 O2 C28 C29 -164.2(5) . . . . ?
C26 C27 C28 O2 3.7(12) . . . . ?
C26 C27 C28 C29 -176.1(7) . . . . ?
O2 C28 C29 F1 -59.2(10) . . . . ?
C27 C28 C29 F1 120.6(8) . . . . ?
O2 C28 C29 F2 177.6(7) . . . . ?
C27 C28 C29 F2 -2.6(12) . . . . ?
O2 C28 C29 F3 58.2(10) . . . . ?
C27 C28 C29 F3 -122.0(8) . . . . ?
O6 Er1 O3 C31 145.8(6) . . . . ?
O2 Er1 O3 C31 29.6(7) . . . . ?
O4 Er1 O3 C31 -14.2(5) . . . . ?
O1 Er1 O3 C31 65.8(6) . . . . ?
O5 Er1 O3 C31 -164.5(5) . . . . ?
N1 Er1 O3 C31 -76.7(6) . . . . ?
N2 Er1 O3 C31 -127.2(6) . . . . ?
O6 Er1 O4 C33 -19.9(7) . . . . ?
O2 Er1 O4 C33 -141.6(6) . . . . ?
O3 Er1 O4 C33 15.6(5) . . . . ?
O1 Er1 O4 C33 -66.2(5) . . . . ?
O5 Er1 O4 C33 159.8(5) . . . . ?
N1 Er1 O4 C33 136.3(6) . . . . ?
N2 Er1 O4 C33 80.8(5) . . . . ?
Er1 O3 C31 C32 8.4(10) . . . . ?
Er1 O3 C31 C30 -172.7(4) . . . . ?
O3 C31 C32 C33 4.2(11) . . . . ?
C30 C31 C32 C33 -174.7(6) . . . . ?
Er1 O4 C33 C32 -12.8(11) . . . . ?
Er1 O4 C33 C34 166.0(5) . . . . ?
C31 C32 C33 O4 -1.8(12) . . . . ?
C31 C32 C33 C34 179.4(7) . . . . ?
O4 C33 C34 F6 -61.8(12) . . . . ?
C32 C33 C34 F6 117.2(11) . . . . ?
O4 C33 C34 F5 53.4(12) . . . . ?
C32 C33 C34 F5 -127.6(10) . . . . ?
O4 C33 C34 F4 176.8(9) . . . . ?
C32 C33 C34 F4 -4.2(14) . . . . ?
O6 Er1 O5 C36 33.4(5) . . . . ?
O2 Er1 O5 C36 154.2(5) . . . . ?
O4 Er1 O5 C36 -146.4(5) . . . . ?
O3 Er1 O5 C36 -18.0(6) . . . . ?
O1 Er1 O5 C36 93.6(5) . . . . ?
N1 Er1 O5 C36 -123.0(5) . . . . ?
N2 Er1 O5 C36 -55.4(5) . . . . ?
O2 Er1 O6 C38 -94.4(5) . . . . ?
O4 Er1 O6 C38 153.4(5) . . . . ?
O3 Er1 O6 C38 118.7(5) . . . . ?
O1 Er1 O6 C38 -160.3(5) . . . . ?
O5 Er1 O6 C38 -26.3(5) . . . . ?
N1 Er1 O6 C38 9.0(6) . . . . ?
N2 Er1 O6 C38 46.0(5) . . . . ?
Er1 O5 C36 C37 -31.7(8) . . . . ?
Er1 O5 C36 C35 145.8(4) . . . . ?
O5 C36 C37 C38 6.7(10) . . . . ?
C35 C36 C37 C38 -170.7(6) . . . . ?
Er1 O6 C38 C37 19.0(9) . . . . ?
Er1 O6 C38 C39 -157.9(4) . . . . ?
C36 C37 C38 O6 -0.1(10) . . . . ?
C36 C37 C38 C39 176.7(6) . . . . ?
O6 C38 C39 F7 -52.0(7) . . . . ?
C37 C38 C39 F7 130.8(6) . . . . ?
O6 C38 C39 F9 -173.5(6) . . . . ?
C37 C38 C39 F9 9.3(9) . . . . ?
O6 C38 C39 F8 64.1(7) . . . . ?
C37 C38 C39 F8 -113.1(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.789
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.097
_database_code_depnum_ccdc_archive 'CCDC 997692'
