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


data_1302hex

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 tris(2,4-hexanedionate)
mono(5-nitro-1,10-phenanthroline)erbium(III) 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H34 Er N3 O8'
_chemical_formula_weight         731.86

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'
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                   9.8653(4)
_cell_length_b                   34.3089(13)
_cell_length_c                   9.4512(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.128(2)
_cell_angle_gamma                90.00
_cell_volume                     3115.3(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5889
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      20.9

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1468
_exptl_absorpt_coefficient_mu    2.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_T_max  0.999

_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            64553
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0435
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         2.20
_diffrn_reflns_theta_max         25.77
_reflns_number_total             5961
_reflns_number_gt                4634
_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)+(0.0063P)²+27.1629P] 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         5961
_refine_ls_number_parameters     385
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0744
_refine_ls_wR_factor_ref         0.1363
_refine_ls_wR_factor_gt          0.1295
_refine_ls_goodness_of_fit_ref   1.266
_refine_ls_restrained_S_all      1.266
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.04613(5) -0.127882(14) 0.60171(5) 0.04860(15) Uani 1 1 d . . .
O1 O 0.1235(7) -0.0738(2) 0.5036(8) 0.0618(19) Uani 1 1 d . . .
O2 O -0.1476(7) -0.0976(2) 0.4605(7) 0.0569(18) Uani 1 1 d . . .
O3 O -0.0845(8) -0.1085(2) 0.7606(8) 0.072(2) Uani 1 1 d . . .
O4 O 0.1968(8) -0.0994(2) 0.7926(8) 0.068(2) Uani 1 1 d . . .
O5 O 0.1436(8) -0.1800(2) 0.7418(7) 0.0610(19) Uani 1 1 d . . .
O6 O -0.1150(7) -0.1773(2) 0.5556(8) 0.063(2) Uani 1 1 d . . .
O7 O 0.6105(10) -0.1836(3) 0.2015(12) 0.115(4) Uani 1 1 d . . .
O8 O 0.5371(10) -0.1443(4) 0.0304(12) 0.122(4) Uani 1 1 d . . .
N1 N 0.2867(9) -0.1429(3) 0.5381(10) 0.057(2) Uani 1 1 d . . .
N2 N 0.0432(9) -0.1502(2) 0.3457(9) 0.055(2) Uani 1 1 d . . .
N3 N 0.5236(10) -0.1602(4) 0.1340(13) 0.075(3) Uani 1 1 d . . .
C1 C -0.2081(17) -0.0680(4) 0.8922(18) 0.124(7) Uani 1 1 d . . .
H1A H -0.1862 -0.0494 0.9702 0.186 Uiso 1 1 calc R . .
H1B H -0.2514 -0.0904 0.9236 0.186 Uiso 1 1 calc R . .
H1C H -0.2707 -0.0563 0.8105 0.186 Uiso 1 1 calc R . .
C2 C -0.0725(15) -0.0805(4) 0.8477(13) 0.071(3) Uani 1 1 d . . .
C3 C 0.0499(16) -0.0612(4) 0.9005(15) 0.090(4) Uani 1 1 d . . .
H3 H 0.0471 -0.0394 0.9581 0.109 Uiso 1 1 calc R . .
C4 C 0.1784(15) -0.0718(4) 0.8745(13) 0.074(3) Uani 1 1 d . . .
C5 C 0.3093(19) -0.0501(5) 0.9510(19) 0.116(6) Uani 1 1 d . . .
H5A H 0.2827 -0.0243 0.9760 0.139 Uiso 1 1 calc R . .
H5B H 0.3490 -0.0636 1.0412 0.139 Uiso 1 1 calc R . .
C6 C 0.412(2) -0.0463(6) 0.873(3) 0.189(11) Uani 1 1 d . . .
H6A H 0.4362 -0.0716 0.8434 0.284 Uiso 1 1 calc R . .
H6B H 0.4924 -0.0343 0.9333 0.284 Uiso 1 1 calc R . .
H6C H 0.3776 -0.0305 0.7890 0.284 Uiso 1 1 calc R . .
C7 C -0.3216(12) -0.0613(4) 0.3015(17) 0.104(5) Uani 1 1 d . . .
H7A H -0.3540 -0.0808 0.2292 0.156 Uiso 1 1 calc R . .
H7B H -0.3283 -0.0361 0.2562 0.156 Uiso 1 1 calc R . .
H7C H -0.3777 -0.0617 0.3723 0.156 Uiso 1 1 calc R . .
C8 C -0.1694(12) -0.0695(4) 0.3766(12) 0.064(3) Uani 1 1 d . . .
C9 C -0.0681(13) -0.0457(4) 0.3436(13) 0.075(4) Uani 1 1 d . . .
H9 H -0.0958 -0.0267 0.2730 0.090 Uiso 1 1 calc R . .
C10 C 0.0723(13) -0.0485(3) 0.4091(14) 0.069(3) Uani 1 1 d . . .
C11 C 0.1746(15) -0.0204(4) 0.3654(17) 0.098(5) Uani 1 1 d . . .
H11A H 0.1406 -0.0140 0.2636 0.118 Uiso 1 1 calc R . .
H11B H 0.1752 0.0035 0.4205 0.118 Uiso 1 1 calc R . .
C12 C 0.3131(18) -0.0338(6) 0.386(2) 0.162(9) Uani 1 1 d . . .
H12A H 0.3477 -0.0409 0.4856 0.243 Uiso 1 1 calc R . .
H12B H 0.3701 -0.0134 0.3605 0.243 Uiso 1 1 calc R . .
H12C H 0.3157 -0.0560 0.3248 0.243 Uiso 1 1 calc R . .
C13 C -0.2460(15) -0.2359(4) 0.515(2) 0.135(7) Uani 1 1 d . . .
H13A H -0.3033 -0.2398 0.5833 0.203 Uiso 1 1 calc R . .
H13B H -0.2185 -0.2607 0.4835 0.203 Uiso 1 1 calc R . .
H13C H -0.2975 -0.2217 0.4326 0.203 Uiso 1 1 calc R . .
C14 C -0.1164(12) -0.2127(4) 0.5873(15) 0.075(3) Uani 1 1 d . . .
C15 C -0.0104(14) -0.2319(4) 0.6821(15) 0.089(4) Uani 1 1 d . . .
H15 H -0.0240 -0.2581 0.6999 0.106 Uiso 1 1 calc R . .
C16 C 0.1128(12) -0.2155(4) 0.7518(13) 0.069(3) Uani 1 1 d . . .
C17 C 0.2180(19) -0.2408(4) 0.8531(19) 0.127(7) Uani 1 1 d . . .
H17A H 0.2216 -0.2331 0.9525 0.152 Uiso 1 1 calc R . .
H17B H 0.1866 -0.2677 0.8424 0.152 Uiso 1 1 calc R . .
C18 C 0.357(2) -0.2387(6) 0.827(3) 0.187(11) Uani 1 1 d . . .
H18A H 0.3563 -0.2484 0.7317 0.281 Uiso 1 1 calc R . .
H18B H 0.4193 -0.2543 0.8982 0.281 Uiso 1 1 calc R . .
H18C H 0.3883 -0.2121 0.8348 0.281 Uiso 1 1 calc R . .
C19 C -0.0792(10) -0.1539(3) 0.2505(10) 0.056(3) Uani 1 1 d . . .
H19 H -0.1595 -0.1534 0.2864 0.068 Uiso 1 1 calc R . .
C20 C -0.0942(10) -0.1584(3) 0.1042(11) 0.060(3) Uani 1 1 d . . .
H20 H -0.1816 -0.1616 0.0430 0.072 Uiso 1 1 calc R . .
C21 C 0.0244(11) -0.1579(3) 0.0503(12) 0.059(3) Uani 1 1 d . . .
H21 H 0.0173 -0.1603 -0.0492 0.071 Uiso 1 1 calc R . .
C22 C 0.1532(10) -0.1541(3) 0.1427(10) 0.044(2) Uani 1 1 d . . .
C23 C 0.2800(11) -0.1550(3) 0.0990(13) 0.063(3) Uani 1 1 d . . .
H23 H 0.2797 -0.1562 0.0006 0.075 Uiso 1 1 calc R . .
C24 C 0.4028(9) -0.1542(3) 0.1988(11) 0.048(2) Uani 1 1 d . . .
C25 C 0.4166(10) -0.1503(3) 0.3499(12) 0.057(3) Uani 1 1 d . . .
C26 C 0.5344(11) -0.1470(3) 0.4567(14) 0.068(3) Uani 1 1 d . . .
H26 H 0.6193 -0.1482 0.4297 0.081 Uiso 1 1 calc R . .
C27 C 0.5370(14) -0.1421(4) 0.5992(16) 0.085(4) Uani 1 1 d . . .
H27 H 0.6196 -0.1400 0.6695 0.103 Uiso 1 1 calc R . .
C28 C 0.4019(13) -0.1403(4) 0.6343(14) 0.078(4) Uani 1 1 d . . .
H28 H 0.3981 -0.1372 0.7310 0.094 Uiso 1 1 calc R . .
C29 C 0.2866(10) -0.1475(3) 0.3948(11) 0.046(2) Uani 1 1 d . . .
C30 C 0.1556(10) -0.1501(3) 0.2922(11) 0.048(2) 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 2.281(7) . ?
Er1 O1 2.283(7) . ?
Er1 O3 2.288(7) . ?
Er1 O6 2.298(7) . ?
Er1 O5 2.301(7) . ?
Er1 O2 2.313(7) . ?
Er1 N2 2.531(8) . ?
Er1 N1 2.628(8) . ?
O1 C10 1.266(13) . ?
O2 C8 1.236(12) . ?
O3 C2 1.255(14) . ?
O4 C4 1.262(14) . ?
O5 C16 1.264(13) . ?
O6 C14 1.250(13) . ?
O7 N3 1.239(13) . ?
O8 N3 1.154(13) . ?
N1 C28 1.287(13) . ?
N1 C29 1.364(12) . ?
N2 C30 1.319(12) . ?
N2 C19 1.338(12) . ?
N3 C24 1.472(12) . ?
C1 C2 1.551(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.366(18) . ?
C3 C4 1.393(18) . ?
C3 H3 0.9300 . ?
C4 C5 1.523(19) . ?
C5 C6 1.38(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
C7 C8 1.534(15) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.379(16) . ?
C9 C10 1.386(16) . ?
C9 H9 0.9300 . ?
C10 C11 1.518(16) . ?
C11 C12 1.413(19) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C14 1.529(17) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.381(16) . ?
C15 C16 1.366(16) . ?
C15 H15 0.9300 . ?
C16 C17 1.517(17) . ?
C17 C18 1.45(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 C20 1.365(13) . ?
C19 H19 0.9300 . ?
C20 C21 1.379(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.375(13) . ?
C21 H21 0.9300 . ?
C22 C23 1.404(13) . ?
C22 C30 1.414(13) . ?
C23 C24 1.356(14) . ?
C23 H23 0.9300 . ?
C24 C25 1.410(14) . ?
C25 C26 1.360(14) . ?
C25 C29 1.442(13) . ?
C26 C27 1.352(16) . ?
C26 H26 0.9300 . ?
C27 C28 1.445(17) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C30 1.432(13) . ?

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 O1 75.8(3) . . ?
O4 Er1 O3 73.7(3) . . ?
O1 Er1 O3 108.7(3) . . ?
O4 Er1 O6 139.9(3) . . ?
O1 Er1 O6 143.5(3) . . ?
O3 Er1 O6 82.5(3) . . ?
O4 Er1 O5 76.5(3) . . ?
O1 Er1 O5 137.0(3) . . ?
O3 Er1 O5 94.1(3) . . ?
O6 Er1 O5 73.5(3) . . ?
O4 Er1 O2 124.6(3) . . ?
O1 Er1 O2 73.1(2) . . ?
O3 Er1 O2 74.5(3) . . ?
O6 Er1 O2 77.1(3) . . ?
O5 Er1 O2 149.6(3) . . ?
O4 Er1 N2 138.6(3) . . ?
O1 Er1 N2 77.9(3) . . ?
O3 Er1 N2 146.0(3) . . ?
O6 Er1 N2 74.8(3) . . ?
O5 Er1 N2 103.2(3) . . ?
O2 Er1 N2 75.8(3) . . ?
O4 Er1 N1 78.7(3) . . ?
O1 Er1 N1 70.3(3) . . ?
O3 Er1 N1 151.6(3) . . ?
O6 Er1 N1 115.7(3) . . ?
O5 Er1 N1 72.5(3) . . ?
O2 Er1 N1 128.8(3) . . ?
N2 Er1 N1 62.4(3) . . ?
C10 O1 Er1 136.7(7) . . ?
C8 O2 Er1 136.1(7) . . ?
C2 O3 Er1 132.0(8) . . ?
C4 O4 Er1 130.4(8) . . ?
C16 O5 Er1 135.7(7) . . ?
C14 O6 Er1 135.7(7) . . ?
C28 N1 C29 120.7(10) . . ?
C28 N1 Er1 121.6(8) . . ?
C29 N1 Er1 116.9(6) . . ?
C30 N2 C19 116.8(9) . . ?
C30 N2 Er1 122.5(7) . . ?
C19 N2 Er1 119.0(7) . . ?
O8 N3 O7 122.8(11) . . ?
O8 N3 C24 123.2(12) . . ?
O7 N3 C24 114.0(11) . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
O3 C2 C3 123.6(12) . . ?
O3 C2 C1 115.5(13) . . ?
C3 C2 C1 120.8(13) . . ?
C2 C3 C4 125.1(13) . . ?
C2 C3 H3 117.5 . . ?
C4 C3 H3 117.5 . . ?
O4 C4 C3 124.5(13) . . ?
O4 C4 C5 115.6(13) . . ?
C3 C4 C5 119.9(13) . . ?
C6 C5 C4 115.9(16) . . ?
C6 C5 H5A 108.3 . . ?
C4 C5 H5A 108.3 . . ?
C6 C5 H5B 108.3 . . ?
C4 C5 H5B 108.3 . . ?
H5A C5 H5B 107.4 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 H7A 109.5 . . ?
C8 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C8 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
O2 C8 C9 125.2(11) . . ?
O2 C8 C7 116.8(11) . . ?
C9 C8 C7 118.0(11) . . ?
C8 C9 C10 124.1(11) . . ?
C8 C9 H9 117.9 . . ?
C10 C9 H9 117.9 . . ?
O1 C10 C9 124.0(11) . . ?
O1 C10 C11 116.3(11) . . ?
C9 C10 C11 119.6(12) . . ?
C12 C11 C10 116.1(13) . . ?
C12 C11 H11A 108.3 . . ?
C10 C11 H11A 108.3 . . ?
C12 C11 H11B 108.3 . . ?
C10 C11 H11B 108.3 . . ?
H11A C11 H11B 107.4 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O6 C14 C15 124.8(12) . . ?
O6 C14 C13 116.9(11) . . ?
C15 C14 C13 118.3(12) . . ?
C16 C15 C14 125.1(12) . . ?
C16 C15 H15 117.4 . . ?
C14 C15 H15 117.4 . . ?
O5 C16 C15 124.4(11) . . ?
O5 C16 C17 117.3(11) . . ?
C15 C16 C17 118.3(12) . . ?
C18 C17 C16 113.8(17) . . ?
C18 C17 H17A 108.8 . . ?
C16 C17 H17A 108.8 . . ?
C18 C17 H17B 108.8 . . ?
C16 C17 H17B 108.8 . . ?
H17A C17 H17B 107.7 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 C20 124.4(10) . . ?
N2 C19 H19 117.8 . . ?
C20 C19 H19 117.8 . . ?
C19 C20 C21 117.9(10) . . ?
C19 C20 H20 121.1 . . ?
C21 C20 H20 121.1 . . ?
C22 C21 C20 120.4(10) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C23 124.5(9) . . ?
C21 C22 C30 116.6(9) . . ?
C23 C22 C30 118.9(9) . . ?
C24 C23 C22 120.6(10) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 124.9(9) . . ?
C23 C24 N3 112.8(10) . . ?
C25 C24 N3 122.2(9) . . ?
C26 C25 C24 128.9(10) . . ?
C26 C25 C29 116.4(10) . . ?
C24 C25 C29 114.6(9) . . ?
C27 C26 C25 124.7(12) . . ?
C27 C26 H26 117.7 . . ?
C25 C26 H26 117.7 . . ?
C26 C27 C28 115.1(12) . . ?
C26 C27 H27 122.5 . . ?
C28 C27 H27 122.5 . . ?
N1 C28 C27 123.2(12) . . ?
N1 C28 H28 118.4 . . ?
C27 C28 H28 118.4 . . ?
N1 C29 C30 118.5(8) . . ?
N1 C29 C25 120.0(9) . . ?
C30 C29 C25 121.5(9) . . ?
N2 C30 C22 123.9(9) . . ?
N2 C30 C29 116.7(9) . . ?
C22 C30 C29 119.3(9) . . ?

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 O1 C10 -142.3(11) . . . . ?
O3 Er1 O1 C10 -75.4(11) . . . . ?
O6 Er1 O1 C10 27.8(13) . . . . ?
O5 Er1 O1 C10 166.3(10) . . . . ?
O2 Er1 O1 C10 -8.7(11) . . . . ?
N2 Er1 O1 C10 69.9(11) . . . . ?
N1 Er1 O1 C10 134.7(11) . . . . ?
O4 Er1 O2 C8 64.0(11) . . . . ?
O1 Er1 O2 C8 5.5(10) . . . . ?
O3 Er1 O2 C8 121.0(11) . . . . ?
O6 Er1 O2 C8 -153.3(11) . . . . ?
O5 Er1 O2 C8 -167.9(9) . . . . ?
N2 Er1 O2 C8 -75.9(10) . . . . ?
N1 Er1 O2 C8 -40.5(11) . . . . ?
O4 Er1 O3 C2 31.5(10) . . . . ?
O1 Er1 O3 C2 -36.9(11) . . . . ?
O6 Er1 O3 C2 178.8(10) . . . . ?
O5 Er1 O3 C2 106.1(10) . . . . ?
O2 Er1 O3 C2 -102.6(10) . . . . ?
N2 Er1 O3 C2 -132.9(10) . . . . ?
N1 Er1 O3 C2 46.2(13) . . . . ?
O1 Er1 O4 C4 82.7(10) . . . . ?
O3 Er1 O4 C4 -32.0(10) . . . . ?
O6 Er1 O4 C4 -88.1(11) . . . . ?
O5 Er1 O4 C4 -130.5(11) . . . . ?
O2 Er1 O4 C4 25.4(11) . . . . ?
N2 Er1 O4 C4 134.8(10) . . . . ?
N1 Er1 O4 C4 155.1(11) . . . . ?
O4 Er1 O5 C16 162.0(11) . . . . ?
O1 Er1 O5 C16 -146.9(10) . . . . ?
O3 Er1 O5 C16 89.9(11) . . . . ?
O6 Er1 O5 C16 8.9(11) . . . . ?
O2 Er1 O5 C16 23.7(13) . . . . ?
N2 Er1 O5 C16 -60.6(11) . . . . ?
N1 Er1 O5 C16 -115.7(11) . . . . ?
O4 Er1 O6 C14 -51.5(13) . . . . ?
O1 Er1 O6 C14 143.4(11) . . . . ?
O3 Er1 O6 C14 -105.0(12) . . . . ?
O5 Er1 O6 C14 -8.4(11) . . . . ?
O2 Er1 O6 C14 179.2(12) . . . . ?
N2 Er1 O6 C14 100.6(12) . . . . ?
N1 Er1 O6 C14 52.1(12) . . . . ?
O4 Er1 N1 C28 17.3(9) . . . . ?
O1 Er1 N1 C28 96.1(9) . . . . ?
O3 Er1 N1 C28 2.9(13) . . . . ?
O6 Er1 N1 C28 -123.1(9) . . . . ?
O5 Er1 N1 C28 -61.9(9) . . . . ?
O2 Er1 N1 C28 143.0(9) . . . . ?
N2 Er1 N1 C28 -177.7(10) . . . . ?
O4 Er1 N1 C29 -152.7(7) . . . . ?
O1 Er1 N1 C29 -73.9(7) . . . . ?
O3 Er1 N1 C29 -167.1(7) . . . . ?
O6 Er1 N1 C29 67.0(8) . . . . ?
O5 Er1 N1 C29 128.1(7) . . . . ?
O2 Er1 N1 C29 -27.0(8) . . . . ?
N2 Er1 N1 C29 12.4(7) . . . . ?
O4 Er1 N2 C30 6.9(10) . . . . ?
O1 Er1 N2 C30 58.4(8) . . . . ?
O3 Er1 N2 C30 163.9(7) . . . . ?
O6 Er1 N2 C30 -146.0(8) . . . . ?
O5 Er1 N2 C30 -77.5(8) . . . . ?
O2 Er1 N2 C30 133.8(8) . . . . ?
N1 Er1 N2 C30 -15.6(7) . . . . ?
O4 Er1 N2 C19 -157.7(7) . . . . ?
O1 Er1 N2 C19 -106.3(8) . . . . ?
O3 Er1 N2 C19 -0.7(11) . . . . ?
O6 Er1 N2 C19 49.3(8) . . . . ?
O5 Er1 N2 C19 117.9(8) . . . . ?
O2 Er1 N2 C19 -30.9(7) . . . . ?
N1 Er1 N2 C19 179.7(9) . . . . ?
Er1 O3 C2 C3 -21.8(18) . . . . ?
Er1 O3 C2 C1 157.4(8) . . . . ?
O3 C2 C3 C4 -5(2) . . . . ?
C1 C2 C3 C4 175.6(13) . . . . ?
Er1 O4 C4 C3 24.2(18) . . . . ?
Er1 O4 C4 C5 -157.5(10) . . . . ?
C2 C3 C4 O4 4(2) . . . . ?
C2 C3 C4 C5 -174.4(14) . . . . ?
O4 C4 C5 C6 35(2) . . . . ?
C3 C4 C5 C6 -147.1(19) . . . . ?
Er1 O2 C8 C9 -0.8(19) . . . . ?
Er1 O2 C8 C7 177.8(8) . . . . ?
O2 C8 C9 C10 -5(2) . . . . ?
C7 C8 C9 C10 176.3(13) . . . . ?
Er1 O1 C10 C9 7(2) . . . . ?
Er1 O1 C10 C11 -171.4(8) . . . . ?
C8 C9 C10 O1 2(2) . . . . ?
C8 C9 C10 C11 -179.3(13) . . . . ?
O1 C10 C11 C12 25(2) . . . . ?
C9 C10 C11 C12 -154.2(16) . . . . ?
Er1 O6 C14 C15 8(2) . . . . ?
Er1 O6 C14 C13 -172.6(10) . . . . ?
O6 C14 C15 C16 -2(2) . . . . ?
C13 C14 C15 C16 178.2(15) . . . . ?
Er1 O5 C16 C15 -8(2) . . . . ?
Er1 O5 C16 C17 174.1(10) . . . . ?
C14 C15 C16 O5 2(2) . . . . ?
C14 C15 C16 C17 179.8(15) . . . . ?
O5 C16 C17 C18 -52(2) . . . . ?
C15 C16 C17 C18 130.3(16) . . . . ?
C30 N2 C19 C20 1.5(16) . . . . ?
Er1 N2 C19 C20 167.0(9) . . . . ?
N2 C19 C20 C21 -2.0(18) . . . . ?
C19 C20 C21 C22 1.6(17) . . . . ?
C20 C21 C22 C23 177.1(11) . . . . ?
C20 C21 C22 C30 -0.9(15) . . . . ?
C21 C22 C23 C24 -174.4(10) . . . . ?
C30 C22 C23 C24 3.5(16) . . . . ?
C22 C23 C24 C25 -3.7(17) . . . . ?
C22 C23 C24 N3 173.0(10) . . . . ?
O8 N3 C24 C23 46.0(17) . . . . ?
O7 N3 C24 C23 -134.7(11) . . . . ?
O8 N3 C24 C25 -137.2(14) . . . . ?
O7 N3 C24 C25 42.2(16) . . . . ?
C23 C24 C25 C26 -175.8(12) . . . . ?
N3 C24 C25 C26 7.8(19) . . . . ?
C23 C24 C25 C29 0.6(16) . . . . ?
N3 C24 C25 C29 -175.8(10) . . . . ?
C24 C25 C26 C27 177.7(12) . . . . ?
C29 C25 C26 C27 1.4(19) . . . . ?
C25 C26 C27 C28 0(2) . . . . ?
C29 N1 C28 C27 0.0(19) . . . . ?
Er1 N1 C28 C27 -169.6(9) . . . . ?
C26 C27 C28 N1 -1(2) . . . . ?
C28 N1 C29 C30 -180.0(10) . . . . ?
Er1 N1 C29 C30 -9.9(12) . . . . ?
C28 N1 C29 C25 1.3(16) . . . . ?
Er1 N1 C29 C25 171.4(7) . . . . ?
C26 C25 C29 N1 -2.0(15) . . . . ?
C24 C25 C29 N1 -178.8(9) . . . . ?
C26 C25 C29 C30 179.4(10) . . . . ?
C24 C25 C29 C30 2.5(15) . . . . ?
C19 N2 C30 C22 -0.7(15) . . . . ?
Er1 N2 C30 C22 -165.6(7) . . . . ?
C19 N2 C30 C29 -178.0(9) . . . . ?
Er1 N2 C30 C29 17.1(12) . . . . ?
C21 C22 C30 N2 0.4(15) . . . . ?
C23 C22 C30 N2 -177.7(10) . . . . ?
C21 C22 C30 C29 177.7(9) . . . . ?
C23 C22 C30 C29 -0.5(14) . . . . ?
N1 C29 C30 N2 -3.8(14) . . . . ?
C25 C29 C30 N2 174.8(9) . . . . ?
N1 C29 C30 C22 178.7(9) . . . . ?
C25 C29 C30 C22 -2.6(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.215
_refine_diff_density_min         -3.073
_refine_diff_density_rms         0.117
_database_code_depnum_ccdc_archive 'CCDC 973455'

data_jmg103hex

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
tris(2,4-hexanedionate)
mono(2,2-bipyridine)erbium(III)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H35 Er N2 O6'
_chemical_formula_weight         662.84

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'
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   P21/n

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

_cell_length_a                   9.4068(2)
_cell_length_b                   23.0764(4)
_cell_length_c                   13.1493(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.5718(12)
_cell_angle_gamma                90.00
_cell_volume                     2851.51(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7978
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      22.8

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1332
_exptl_absorpt_coefficient_mu    2.985
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_absorpt_correction_T_min  0.754
_exptl_absorpt_correction_T_max  0.999

_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            42461
_diffrn_reflns_av_R_equivalents  0.0601
_diffrn_reflns_av_sigmaI/netI    0.0358
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.78
_reflns_number_total             5471
_reflns_number_gt                4164
_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)+(0.0288P)²+0.3244P] 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         5471
_refine_ls_number_parameters     340
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0607
_refine_ls_wR_factor_gt          0.0542
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_restrained_S_all      0.986
_refine_ls_shift/su_max          0.074
_refine_ls_shift/su_mean         0.002

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 0.871584(11) 0.150497(5) 0.664271(9) 0.03900(3) Uani 1 1 d . . .
N1 N 1.1218(2) 0.15118(8) 0.59941(16) 0.0421(6) Uani 1 1 d . . .
N2 N 0.9076(2) 0.20254(9) 0.49392(16) 0.0408(6) Uani 1 1 d . . .
O1 O 0.96233(18) 0.23983(7) 0.70953(15) 0.0541(5) Uani 1 1 d . . .
O2 O 0.68327(17) 0.21440(7) 0.65420(15) 0.0511(5) Uani 1 1 d . . .
O3 O 0.7170(2) 0.11525(8) 0.77825(16) 0.0634(6) Uani 1 1 d . . .
O4 O 1.0059(2) 0.13717(8) 0.81315(15) 0.0571(6) Uani 1 1 d . . .
O5 O 0.94219(18) 0.05442(7) 0.66427(14) 0.0537(5) Uani 1 1 d . . .
O6 O 0.73024(17) 0.10544(7) 0.54264(14) 0.0476(5) Uani 1 1 d . . .
C1 C 1.2262(3) 0.12118(12) 0.6477(2) 0.0530(8) Uani 1 1 d . . .
H1 H 1.2031 0.0976 0.7018 0.064 Uiso 1 1 calc R . .
C2 C 1.3656(3) 0.12346(12) 0.6214(2) 0.0574(9) Uani 1 1 d . . .
H2 H 1.4355 0.1029 0.6585 0.069 Uiso 1 1 calc R . .
C3 C 1.3998(3) 0.15624(13) 0.5403(3) 0.0675(10) Uani 1 1 d . . .
H3 H 1.4931 0.1579 0.5199 0.081 Uiso 1 1 calc R . .
C4 C 1.2943(3) 0.18687(13) 0.4889(2) 0.0622(9) Uani 1 1 d . . .
H4 H 1.3158 0.2095 0.4331 0.075 Uiso 1 1 calc R . .
C5 C 1.1558(3) 0.18416(11) 0.5202(2) 0.0439(7) Uani 1 1 d . . .
C6 C 1.0393(3) 0.21679(11) 0.4675(2) 0.0442(7) Uani 1 1 d . . .
C7 C 1.0631(3) 0.25866(13) 0.3954(2) 0.0607(9) Uani 1 1 d . . .
H7 H 1.1554 0.2689 0.3804 0.073 Uiso 1 1 calc R . .
C8 C 0.9486(3) 0.28522(13) 0.3459(2) 0.0675(10) Uani 1 1 d . . .
H8 H 0.9627 0.3141 0.2980 0.081 Uiso 1 1 calc R . .
C9 C 0.8142(3) 0.26870(12) 0.3678(2) 0.0574(9) Uani 1 1 d . . .
H9 H 0.7352 0.2846 0.3331 0.069 Uiso 1 1 calc R . .
C10 C 0.7988(3) 0.22775(12) 0.4430(2) 0.0509(8) Uani 1 1 d . . .
H10 H 0.7071 0.2172 0.4591 0.061 Uiso 1 1 calc R . .
C11 C 0.5217(3) 0.29216(13) 0.6286(3) 0.0834(12) Uani 1 1 d . . .
H11A H 0.5063 0.2923 0.5559 0.125 Uiso 1 1 calc R . .
H11B H 0.5140 0.3310 0.6540 0.125 Uiso 1 1 calc R . .
H11C H 0.4515 0.2681 0.6585 0.125 Uiso 1 1 calc R . .
C12 C 0.6696(3) 0.26856(12) 0.6562(2) 0.0558(8) Uani 1 1 d . . .
C13 C 0.7773(3) 0.30741(12) 0.6806(2) 0.0619(9) Uani 1 1 d . . .
H13 H 0.7550 0.3467 0.6806 0.074 Uiso 1 1 calc R . .
C14 C 0.9173(3) 0.29137(11) 0.7052(2) 0.0539(8) Uani 1 1 d . . .
C15 C 1.0269(4) 0.33771(13) 0.7274(3) 0.0813(12) Uani 1 1 d . . .
H15A H 0.9798 0.3750 0.7309 0.098 Uiso 1 1 calc R . .
H15B H 1.0742 0.3302 0.7931 0.098 Uiso 1 1 calc R . .
C16 C 1.1328(5) 0.34000(18) 0.6497(4) 0.148(2) Uani 1 1 d . . .
H16A H 1.1783 0.3029 0.6450 0.222 Uiso 1 1 calc R . .
H16B H 1.2028 0.3689 0.6678 0.222 Uiso 1 1 calc R . .
H16C H 1.0870 0.3496 0.5852 0.222 Uiso 1 1 calc R . .
C17 C 0.5695(5) 0.0059(2) 0.8345(3) 0.1387(19) Uani 1 1 d . . .
H17A H 0.5801 0.0155 0.7642 0.208 Uiso 1 1 calc R . .
H17B H 0.4730 -0.0055 0.8443 0.208 Uiso 1 1 calc R . .
H17C H 0.6324 -0.0254 0.8534 0.208 Uiso 1 1 calc R . .
C18 C 0.6043(4) 0.05633(16) 0.8976(3) 0.0955(13) Uani 1 1 d . . .
H18A H 0.6216 0.0443 0.9677 0.115 Uiso 1 1 calc R . .
H18B H 0.5249 0.0832 0.8950 0.115 Uiso 1 1 calc R . .
C19 C 0.7358(3) 0.08605(13) 0.8597(3) 0.0671(10) Uani 1 1 d . . .
C20 C 0.8642(4) 0.08011(13) 0.9143(2) 0.0720(10) Uani 1 1 d . . .
H20 H 0.8645 0.0581 0.9736 0.086 Uiso 1 1 calc R . .
C21 C 0.9916(3) 0.10400(13) 0.8881(2) 0.0624(9) Uani 1 1 d . . .
C22 C 1.1283(4) 0.08972(15) 0.9508(3) 0.0914(13) Uani 1 1 d . . .
H22A H 1.1870 0.0647 0.9122 0.137 Uiso 1 1 calc R . .
H22B H 1.1045 0.0706 1.0127 0.137 Uiso 1 1 calc R . .
H22C H 1.1790 0.1249 0.9669 0.137 Uiso 1 1 calc R . .
C23 C 0.6114(3) 0.04599(13) 0.4210(2) 0.0726(10) Uani 1 1 d . . .
H23A H 0.5205 0.0617 0.4368 0.109 Uiso 1 1 calc R . .
H23B H 0.6014 0.0054 0.4060 0.109 Uiso 1 1 calc R . .
H23C H 0.6463 0.0657 0.3629 0.109 Uiso 1 1 calc R . .
C24 C 0.7142(3) 0.05393(12) 0.5104(2) 0.0495(8) Uani 1 1 d . . .
C25 C 0.7862(3) 0.00632(12) 0.5507(2) 0.0627(9) Uani 1 1 d . . .
H25 H 0.7591 -0.0300 0.5263 0.075 Uiso 1 1 calc R . .
C26 C 0.8954(3) 0.00878(12) 0.6247(2) 0.0521(8) Uani 1 1 d . . .
C27 C 0.9635(4) -0.04791(13) 0.6590(3) 0.0860(12) Uani 1 1 d . . .
H27A H 0.8885 -0.0759 0.6692 0.103 Uiso 1 1 calc R . .
H27B H 1.0200 -0.0624 0.6045 0.103 Uiso 1 1 calc R . .
C28 C 1.0522(5) -0.04507(17) 0.7501(4) 0.139(2) Uani 1 1 d . . .
H28A H 1.1280 -0.0180 0.7409 0.209 Uiso 1 1 calc R . .
H28B H 1.0914 -0.0827 0.7650 0.209 Uiso 1 1 calc R . .
H28C H 0.9967 -0.0326 0.8056 0.209 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O6 2.2839(17) . ?
Er1 O3 2.2841(19) . ?
Er1 O1 2.2994(17) . ?
Er1 O2 2.3042(16) . ?
Er1 O4 2.3023(19) . ?
Er1 O5 2.3144(17) . ?
Er1 N1 2.539(2) . ?
Er1 N2 2.577(2) . ?
N1 C1 1.338(3) . ?
N1 C5 1.340(3) . ?
N2 C10 1.331(3) . ?
N2 C6 1.343(3) . ?
O1 C14 1.263(3) . ?
O2 C12 1.257(3) . ?
O3 C19 1.271(4) . ?
O4 C21 1.259(3) . ?
O5 C26 1.247(3) . ?
O6 C24 1.269(3) . ?
C1 C2 1.372(4) . ?
C1 H1 0.9300 . ?
C2 C3 1.358(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.476(3) . ?
C6 C7 1.379(4) . ?
C7 C8 1.377(4) . ?
C7 H7 0.9300 . ?
C8 C9 1.363(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.380(4) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.522(4) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.380(4) . ?
C13 C14 1.392(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.505(4) . ?
C15 C16 1.460(6) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.457(5) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.518(4) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C19 C20 1.384(4) . ?
C20 C21 1.377(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.532(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.500(4) . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C25 1.383(4) . ?
C25 C26 1.384(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.516(4) . ?
C27 C28 1.431(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O6 Er1 O3 85.97(7) . . ?
O6 Er1 O1 141.92(6) . . ?
O3 Er1 O1 112.91(7) . . ?
O6 Er1 O2 80.16(6) . . ?
O3 Er1 O2 75.84(7) . . ?
O1 Er1 O2 73.54(6) . . ?
O6 Er1 O4 144.55(6) . . ?
O3 Er1 O4 74.67(7) . . ?
O1 Er1 O4 73.53(6) . . ?
O2 Er1 O4 121.70(7) . . ?
O6 Er1 O5 73.85(6) . . ?
O3 Er1 O5 81.37(7) . . ?
O1 Er1 O5 139.08(6) . . ?
O2 Er1 O5 146.40(6) . . ?
O4 Er1 O5 74.07(6) . . ?
O6 Er1 N1 106.68(6) . . ?
O3 Er1 N1 148.16(7) . . ?
O1 Er1 N1 75.07(6) . . ?
O2 Er1 N1 134.31(6) . . ?
O4 Er1 N1 78.75(7) . . ?
O5 Er1 N1 74.67(6) . . ?
O6 Er1 N2 72.46(6) . . ?
O3 Er1 N2 148.05(6) . . ?
O1 Er1 N2 75.26(7) . . ?
O2 Er1 N2 77.44(6) . . ?
O4 Er1 N2 135.46(6) . . ?
O5 Er1 N2 113.42(7) . . ?
N1 Er1 N2 62.95(6) . . ?
C1 N1 C5 117.8(2) . . ?
C1 N1 Er1 120.60(18) . . ?
C5 N1 Er1 121.43(15) . . ?
C10 N2 C6 117.4(2) . . ?
C10 N2 Er1 120.83(17) . . ?
C6 N2 Er1 119.85(16) . . ?
C14 O1 Er1 135.46(17) . . ?
C12 O2 Er1 135.59(17) . . ?
C19 O3 Er1 132.31(19) . . ?
C21 O4 Er1 132.28(19) . . ?
C26 O5 Er1 135.53(17) . . ?
C24 O6 Er1 135.84(16) . . ?
N1 C1 C2 123.4(3) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 118.8(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 C4 121.1(2) . . ?
N1 C5 C6 117.2(2) . . ?
C4 C5 C6 121.7(3) . . ?
N2 C6 C7 122.0(2) . . ?
N2 C6 C5 115.3(2) . . ?
C7 C6 C5 122.7(2) . . ?
C8 C7 C6 119.3(3) . . ?
C8 C7 H7 120.3 . . ?
C6 C7 H7 120.3 . . ?
C9 C8 C7 119.2(3) . . ?
C9 C8 H8 120.4 . . ?
C7 C8 H8 120.4 . . ?
C8 C9 C10 118.1(3) . . ?
C8 C9 H9 120.9 . . ?
C10 C9 H9 120.9 . . ?
N2 C10 C9 123.8(3) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C12 C13 125.2(3) . . ?
O2 C12 C11 116.4(2) . . ?
C13 C12 C11 118.5(3) . . ?
C12 C13 C14 123.9(3) . . ?
C12 C13 H13 118.0 . . ?
C14 C13 H13 118.0 . . ?
O1 C14 C13 124.9(3) . . ?
O1 C14 C15 115.8(3) . . ?
C13 C14 C15 119.3(3) . . ?
C16 C15 C14 111.9(3) . . ?
C16 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
C16 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C17 C18 C19 109.8(3) . . ?
C17 C18 H18A 109.7 . . ?
C19 C18 H18A 109.7 . . ?
C17 C18 H18B 109.7 . . ?
C19 C18 H18B 109.7 . . ?
H18A C18 H18B 108.2 . . ?
O3 C19 C20 125.1(3) . . ?
O3 C19 C18 115.6(3) . . ?
C20 C19 C18 119.4(3) . . ?
C21 C20 C19 125.4(3) . . ?
C21 C20 H20 117.3 . . ?
C19 C20 H20 117.3 . . ?
O4 C21 C20 124.3(3) . . ?
O4 C21 C22 115.9(3) . . ?
C20 C21 C22 119.8(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
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 C24 C25 124.5(2) . . ?
O6 C24 C23 116.1(2) . . ?
C25 C24 C23 119.4(3) . . ?
C24 C25 C26 124.9(3) . . ?
C24 C25 H25 117.6 . . ?
C26 C25 H25 117.6 . . ?
O5 C26 C25 124.4(2) . . ?
O5 C26 C27 117.9(3) . . ?
C25 C26 C27 117.7(3) . . ?
C28 C27 C26 115.6(3) . . ?
C28 C27 H27A 108.4 . . ?
C26 C27 H27A 108.4 . . ?
C28 C27 H27B 108.4 . . ?
C26 C27 H27B 108.4 . . ?
H27A C27 H27B 107.4 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.074
_database_code_depnum_ccdc_archive 'CCDC 973456'

data_jmg154hb

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
tris(2,4-hexanedionate)
mono(bathophenanthroline)erbium(III)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H43 Er N2 O6'
_chemical_formula_weight         839.04

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.9780(7)
_cell_length_b                   12.4180(7)
_cell_length_c                   13.9870(8)
_cell_angle_alpha                102.863(3)
_cell_angle_beta                 94.026(3)
_cell_angle_gamma                107.715(3)
_cell_volume                     1910.64(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5650
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      20.6

_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.458
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             850
_exptl_absorpt_coefficient_mu    2.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS;  Sheldrick, 2000)'
_exptl_absorpt_correction_T_min  0.633
_exptl_absorpt_correction_T_max  0.999

_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            30572
_diffrn_reflns_av_R_equivalents  0.0850
_diffrn_reflns_av_sigmaI/netI    0.2123
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         31.53
_reflns_number_total             11179
_reflns_number_gt                4685
_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)+(0.2000P)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         11179
_refine_ls_number_parameters     498
_refine_ls_number_restraints     188
_refine_ls_R_factor_all          0.2141
_refine_ls_R_factor_gt           0.0946
_refine_ls_wR_factor_ref         0.3442
_refine_ls_wR_factor_gt          0.2930
_refine_ls_goodness_of_fit_ref   0.978
_refine_ls_restrained_S_all      0.976
_refine_ls_shift/su_max          0.164
_refine_ls_shift/su_mean         0.004

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 0.463987(14) 0.749918(13) 0.290163(12) 0.04449(5) Uani 1 1 d . . .
N1 N 0.6320(3) 0.6659(3) 0.2763(2) 0.0554(10) Uani 1 1 d . . .
N2 N 0.6387(3) 0.8416(3) 0.4326(2) 0.0454(10) Uani 1 1 d . . .
O1 O 0.4392(3) 0.6088(2) 0.3748(2) 0.0608(10) Uani 1 1 d . . .
O2 O 0.3608(3) 0.7935(2) 0.4155(2) 0.0594(9) Uani 1 1 d . . .
O3 O 0.30462(15) 0.77004(17) 0.20453(11) 0.0764(11) Uani 1 1 d D . .
O4 O 0.36919(11) 0.57402(14) 0.17489(9) 0.0637(10) Uani 1 1 d D A .
O5 O 0.5499(2) 0.78644(12) 0.15455(13) 0.0590(9) Uani 1 1 d D A .
O6 O 0.5169(3) 0.94978(14) 0.31150(11) 0.0550(9) Uani 1 1 d D . .
C1 C 0.6400(3) 0.9265(3) 0.5079(3) 0.0515(11) Uani 1 1 d . . .
H1 H 0.5795 0.9589 0.5066 0.062 Uiso 1 1 calc R . .
C2 C 0.7279(4) 0.9697(3) 0.5894(3) 0.0565(14) Uani 1 1 d . . .
H2 H 0.7260 1.0319 0.6398 0.068 Uiso 1 1 calc R . .
C3 C 0.8179(4) 0.9240(3) 0.5983(3) 0.0554(14) Uani 1 1 d . . .
C4 C 0.8205(3) 0.8331(3) 0.5149(3) 0.0490(12) Uani 1 1 d . . .
C5 C 0.7287(3) 0.7942(3) 0.4342(3) 0.0441(10) Uani 1 1 d . . .
C6 C 0.7251(3) 0.6989(3) 0.3535(2) 0.0464(11) Uani 1 1 d U . .
C7 C 0.8114(3) 0.6492(3) 0.3538(3) 0.0483(11) Uani 1 1 d U . .
C8 C 0.9041(3) 0.6870(4) 0.4390(3) 0.0547(13) Uani 1 1 d . . .
H8 H 0.9604 0.6497 0.4411 0.066 Uiso 1 1 calc R . .
C9 C 0.9069(4) 0.7766(3) 0.5144(3) 0.0540(13) Uani 1 1 d . . .
H9 H 0.9674 0.8024 0.5679 0.065 Uiso 1 1 calc R . .
C10 C 0.6165(5) 0.5759(4) 0.2014(3) 0.0863(17) Uani 1 1 d U . .
H10 H 0.5493 0.5470 0.1536 0.104 Uiso 1 1 calc R . .
C11 C 0.7123(4) 0.5220(4) 0.1965(3) 0.0709(15) Uani 1 1 d U . .
H11 H 0.7081 0.4641 0.1399 0.085 Uiso 1 1 calc R . .
C12 C 0.8040(3) 0.5523(3) 0.2689(3) 0.0527(12) Uani 1 1 d U . .
C13 C 0.8874(4) 0.4877(4) 0.2646(3) 0.0677(15) Uani 1 1 d . . .
C14 C 1.0114(4) 0.5404(5) 0.2727(4) 0.0790(18) Uani 1 1 d . . .
H14 H 1.0438 0.6213 0.2848 0.095 Uiso 1 1 calc R . .
C15 C 1.0822(4) 0.4757(5) 0.2633(4) 0.0889(19) Uani 1 1 d . . .
H15 H 1.1622 0.5129 0.2631 0.107 Uiso 1 1 calc R . .
C16 C 1.0467(4) 0.3642(5) 0.2544(4) 0.120(2) Uani 1 1 d . . .
H16 H 1.1004 0.3236 0.2520 0.144 Uiso 1 1 calc R . .
C17 C 0.9271(5) 0.3071(5) 0.2485(5) 0.111(2) Uani 1 1 d . . .
H17 H 0.9003 0.2270 0.2425 0.133 Uiso 1 1 calc R . .
C18 C 0.8461(4) 0.3669(4) 0.2515(4) 0.0774(17) Uani 1 1 d . . .
H18 H 0.7654 0.3269 0.2447 0.093 Uiso 1 1 calc R . .
C19 C 0.9115(4) 0.9664(3) 0.6869(3) 0.0584(14) Uani 1 1 d . . .
C20 C 0.8830(4) 0.9327(4) 0.7700(3) 0.0697(17) Uani 1 1 d . . .
H20 H 0.8059 0.8884 0.7732 0.084 Uiso 1 1 calc R . .
C21 C 0.9720(6) 0.9661(6) 0.8507(4) 0.103(3) Uani 1 1 d . . .
H21 H 0.9534 0.9416 0.9075 0.123 Uiso 1 1 calc R . .
C22 C 1.0793(6) 1.0296(6) 0.8499(5) 0.115(3) Uani 1 1 d . . .
H22 H 1.1335 1.0501 0.9073 0.138 Uiso 1 1 calc R . .
C23 C 1.1194(7) 1.0695(7) 0.7694(5) 0.153(3) Uani 1 1 d . . .
H23 H 1.1973 1.1144 0.7696 0.183 Uiso 1 1 calc R . .
C24 C 1.0248(5) 1.0329(6) 0.6832(4) 0.104(2) Uani 1 1 d . . .
H24 H 1.0427 1.0556 0.6256 0.125 Uiso 1 1 calc R . .
C25 C 0.2247(2) 0.7976(3) 0.5265(3) 0.0644(14) Uani 1 1 d DU . .
H25A H 0.2334 0.8717 0.5124 0.097 Uiso 1 1 calc R . .
H25B H 0.2483 0.8093 0.5961 0.097 Uiso 1 1 calc R . .
H25C H 0.1434 0.7483 0.5080 0.097 Uiso 1 1 calc R . .
C26 C 0.3013(2) 0.7405(3) 0.4686(3) 0.0522(11) Uani 1 1 d DU . .
C27 C 0.2976(4) 0.6302(4) 0.4769(3) 0.0595(11) Uani 1 1 d U . .
H27 H 0.2451 0.5955 0.5159 0.071 Uiso 1 1 calc R . .
C28 C 0.3675(3) 0.5668(2) 0.4306(3) 0.0521(10) Uani 1 1 d DU . .
C29 C 0.3505(3) 0.44557(19) 0.4392(2) 0.0653(12) Uani 1 1 d DU . .
H29A H 0.2681 0.4092 0.4448 0.078 Uiso 1 1 calc R . .
H29B H 0.3979 0.4500 0.5000 0.078 Uiso 1 1 calc R . .
C30 C 0.3825(4) 0.3686(3) 0.3550(3) 0.091(2) Uani 1 1 d DU . .
H30A H 0.3658 0.2918 0.3654 0.137 Uiso 1 1 calc R . .
H30B H 0.4653 0.4007 0.3514 0.137 Uiso 1 1 calc R . .
H30C H 0.3368 0.3640 0.2941 0.137 Uiso 1 1 calc R . .
C31 C 0.5172(5) 1.1322(4) 0.2828(4) 0.0791(17) Uani 1 1 d U . .
H31A H 0.4943 1.1399 0.3478 0.119 Uiso 1 1 calc R . .
H31B H 0.4570 1.1394 0.2380 0.119 Uiso 1 1 calc R . .
H31C H 0.5908 1.1925 0.2855 0.119 Uiso 1 1 calc R . .
C32 C 0.5323(4) 1.01009(17) 0.24592(13) 0.0636(12) Uani 1 1 d DU . .
C33 C 0.5540(3) 0.9748(3) 0.1509(3) 0.0572(10) Uani 1 1 d DU A .
H33 H 0.5601 1.0266 0.1112 0.069 Uiso 1 1 calc R . .
C34 C 0.5672(4) 0.87046(14) 0.11050(14) 0.0617(10) Uani 1 1 d DU . .
C37 C 0.1502(3) 0.7719(3) 0.0829(4) 0.108(2) Uani 1 1 d DU . .
H37A H 0.1709 0.8514 0.1215 0.162 Uiso 1 1 calc R . .
H37B H 0.0685 0.7310 0.0845 0.162 Uiso 1 1 calc R . .
H37C H 0.1621 0.7709 0.0156 0.162 Uiso 1 1 calc R . .
C38 C 0.22729(17) 0.7128(2) 0.12570(12) 0.0792(13) Uani 1 1 d DU . .
C39 C 0.21884(10) 0.59877(18) 0.07505(8) 0.0771(12) Uani 1 1 d DU A .
H39 H 0.1615 0.5625 0.0192 0.092 Uiso 1 1 calc R . .
C40 C 0.28834(9) 0.53552(13) 0.10097(7) 0.0745(10) Uani 1 1 d DU . .
C35A C 0.5936(6) 0.8286(5) 0.0079(4) 0.0567(13) Uani 0.385(4) 1 d PDU A 1
H35A H 0.6780 0.8487 0.0057 0.068 Uiso 0.385(4) 1 calc PR A 1
H35B H 0.5552 0.7451 -0.0191 0.068 Uiso 0.385(4) 1 calc PR A 1
C36A C 0.5389(4) 0.8985(4) -0.0429(4) 0.0152(14) Uani 0.385(4) 1 d PDU A 1
H36A H 0.5515 0.8848 -0.1110 0.023 Uiso 0.385(4) 1 calc PR A 1
H36B H 0.5749 0.9801 -0.0105 0.023 Uiso 0.385(4) 1 calc PR A 1
H36C H 0.4554 0.8752 -0.0398 0.023 Uiso 0.385(4) 1 calc PR A 1
C41A C 0.2361(4) 0.4113(3) 0.0395(3) 0.0894(14) Uani 0.385(4) 1 d PDU A 1
H41A H 0.2005 0.3640 0.0829 0.107 Uiso 0.385(4) 1 calc PR A 1
H41B H 0.3012 0.3859 0.0176 0.107 Uiso 0.385(4) 1 calc PR A 1
C42A C 0.1455(5) 0.3825(12) -0.0503(3) 0.137(4) Uani 0.385(4) 1 d PDU A 1
H42A H 0.1333 0.3045 -0.0889 0.206 Uiso 0.385(4) 1 calc PR A 1
H42B H 0.1730 0.4368 -0.0896 0.206 Uiso 0.385(4) 1 calc PR A 1
H42C H 0.0721 0.3877 -0.0296 0.206 Uiso 0.385(4) 1 calc PR A 1
C35B C 0.5937(5) 0.8455(5) 0.0068(3) 0.0585(12) Uani 0.615(4) 1 d PDU A 2
H35C H 0.6700 0.8333 0.0066 0.070 Uiso 0.615(4) 1 calc PR A 2
H35D H 0.5979 0.9118 -0.0202 0.070 Uiso 0.615(4) 1 calc PR A 2
C36B C 0.4995(5) 0.7390(5) -0.0561(4) 0.0535(17) Uani 0.615(4) 1 d PDU A 2
H36D H 0.5200 0.7208 -0.1215 0.080 Uiso 0.615(4) 1 calc PR A 2
H36E H 0.4252 0.7534 -0.0598 0.080 Uiso 0.615(4) 1 calc PR A 2
H36F H 0.4929 0.6743 -0.0273 0.080 Uiso 0.615(4) 1 calc PR A 2
C41B C 0.2692(7) 0.4108(2) 0.0474(3) 0.0828(13) Uani 0.615(4) 1 d PDU A 2
H41C H 0.2017 0.3867 -0.0044 0.099 Uiso 0.615(4) 1 calc PR A 2
H41D H 0.3378 0.4098 0.0147 0.099 Uiso 0.615(4) 1 calc PR A 2
C42B C 0.2486(12) 0.3193(3) 0.1042(3) 0.131(3) Uani 0.615(4) 1 d PDU A 2
H42D H 0.2335 0.2440 0.0592 0.197 Uiso 0.615(4) 1 calc PR A 2
H42E H 0.1815 0.3186 0.1381 0.197 Uiso 0.615(4) 1 calc PR A 2
H42F H 0.3175 0.3365 0.1517 0.197 Uiso 0.615(4) 1 calc PR A 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 2.276(3) . ?
Er1 O5 2.288(2) . ?
Er1 O3 2.290(2) . ?
Er1 O1 2.284(3) . ?
Er1 O4 2.3077(13) . ?
Er1 O6 2.3101(17) . ?
Er1 N1 2.534(4) . ?
Er1 N2 2.570(3) . ?
N1 C10 1.306(5) . ?
N1 C6 1.391(5) . ?
N2 C1 1.310(5) . ?
N2 C5 1.377(6) . ?
O1 C28 1.274(5) . ?
O2 C26 1.226(5) . ?
O3 C38 1.298(2) . ?
O4 C40 1.2621(15) . ?
O5 C34 1.298(2) . ?
O6 C32 1.297(2) . ?
C1 C2 1.382(5) . ?
C1 H1 0.9300 . ?
C2 C3 1.373(7) . ?
C2 H2 0.9300 . ?
C3 C4 1.441(5) . ?
C3 C19 1.491(6) . ?
C4 C5 1.406(5) . ?
C4 C9 1.415(7) . ?
C5 C6 1.429(5) . ?
C6 C7 1.356(6) . ?
C7 C8 1.455(5) . ?
C7 C12 1.468(5) . ?
C8 C9 1.343(6) . ?
C8 H8 0.9300 . ?
C9 H9 0.9300 . ?
C10 C11 1.493(8) . ?
C10 H10 0.9300 . ?
C11 C12 1.340(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.455(7) . ?
C13 C18 1.393(7) . ?
C13 C14 1.414(6) . ?
C14 C15 1.329(8) . ?
C14 H14 0.9300 . ?
C15 C16 1.292(8) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.387(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.352(7) . ?
C19 C24 1.369(7) . ?
C20 C21 1.391(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.289(9) . ?
C21 H21 0.9300 . ?
C22 C23 1.387(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.482(9) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.497(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 C27 1.388(6) . ?
C27 C28 1.411(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.490(4) . ?
C29 C30 1.493(5) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.559(6) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 C33 1.372(4) . ?
C33 C34 1.355(4) . ?
C33 H33 0.9300 . ?
C34 C35B 1.492(5) . ?
C34 C35A 1.503(6) . ?
C37 C38 1.510(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.404(3) . ?
C39 C40 1.387(3) . ?
C39 H39 0.9300 . ?
C40 C41B 1.502(3) . ?
C40 C41A 1.502(3) . ?
C35A C36A 1.497(9) . ?
C35A H35A 0.9700 . ?
C35A H35B 0.9700 . ?
C36A H36A 0.9600 . ?
C36A H36B 0.9600 . ?
C36A H36C 0.9600 . ?
C41A C42A 1.502(6) . ?
C41A H41A 0.9700 . ?
C41A H41B 0.9700 . ?
C42A H42A 0.9600 . ?
C42A H42B 0.9600 . ?
C42A H42C 0.9600 . ?
C35B C36B 1.494(6) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C41B C42B 1.499(5) . ?
C41B H41C 0.9700 . ?
C41B H41D 0.9700 . ?
C42B H42D 0.9600 . ?
C42B H42E 0.9600 . ?
C42B H42F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Er1 O5 151.78(10) . . ?
O2 Er1 O3 79.15(9) . . ?
O5 Er1 O3 82.71(8) . . ?
O2 Er1 O1 72.51(11) . . ?
O5 Er1 O1 135.70(10) . . ?
O3 Er1 O1 120.86(9) . . ?
O2 Er1 O4 114.68(7) . . ?
O5 Er1 O4 79.68(5) . . ?
O3 Er1 O4 72.76(6) . . ?
O1 Er1 O4 73.90(7) . . ?
O2 Er1 O6 80.63(9) . . ?
O5 Er1 O6 74.33(6) . . ?
O3 Er1 O6 77.06(8) . . ?
O1 Er1 O6 142.87(7) . . ?
O4 Er1 O6 142.19(6) . . ?
O2 Er1 N1 133.22(11) . . ?
O5 Er1 N1 71.13(10) . . ?
O3 Er1 N1 145.02(8) . . ?
O1 Er1 N1 69.68(11) . . ?
O4 Er1 N1 79.88(7) . . ?
O6 Er1 N1 115.82(10) . . ?
O2 Er1 N2 81.77(10) . . ?
O5 Er1 N2 103.18(9) . . ?
O3 Er1 N2 147.46(9) . . ?
O1 Er1 N2 77.14(10) . . ?
O4 Er1 N2 139.64(9) . . ?
O6 Er1 N2 73.99(10) . . ?
N1 Er1 N2 63.90(10) . . ?
C10 N1 C6 121.0(4) . . ?
C10 N1 Er1 116.4(3) . . ?
C6 N1 Er1 121.5(2) . . ?
C1 N2 C5 118.9(3) . . ?
C1 N2 Er1 121.6(3) . . ?
C5 N2 Er1 119.3(2) . . ?
C28 O1 Er1 136.7(3) . . ?
C26 O2 Er1 136.4(2) . . ?
C38 O3 Er1 138.14(19) . . ?
C40 O4 Er1 137.17(14) . . ?
C34 O5 Er1 134.3(2) . . ?
C32 O6 Er1 129.66(12) . . ?
N2 C1 C2 122.4(4) . . ?
N2 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C3 C2 C1 122.3(4) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 116.3(4) . . ?
C2 C3 C19 123.3(4) . . ?
C4 C3 C19 120.3(4) . . ?
C5 C4 C9 119.1(3) . . ?
C5 C4 C3 118.2(4) . . ?
C9 C4 C3 122.5(4) . . ?
N2 C5 C4 121.9(3) . . ?
N2 C5 C6 118.8(3) . . ?
C4 C5 C6 119.2(4) . . ?
C7 C6 N1 124.0(3) . . ?
C7 C6 C5 120.1(3) . . ?
N1 C6 C5 115.9(4) . . ?
C6 C7 C8 120.5(3) . . ?
C6 C7 C12 117.9(3) . . ?
C8 C7 C12 121.5(4) . . ?
C9 C8 C7 118.9(4) . . ?
C9 C8 H8 120.5 . . ?
C7 C8 H8 120.5 . . ?
C8 C9 C4 122.0(4) . . ?
C8 C9 H9 119.0 . . ?
C4 C9 H9 119.0 . . ?
N1 C10 C11 116.4(4) . . ?
N1 C10 H10 121.8 . . ?
C11 C10 H10 121.8 . . ?
C12 C11 C10 123.8(4) . . ?
C12 C11 H11 118.1 . . ?
C10 C11 H11 118.1 . . ?
C11 C12 C13 121.2(4) . . ?
C11 C12 C7 116.3(4) . . ?
C13 C12 C7 122.5(4) . . ?
C18 C13 C14 116.3(5) . . ?
C18 C13 C12 120.0(4) . . ?
C14 C13 C12 123.7(4) . . ?
C15 C14 C13 120.7(5) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 124.1(5) . . ?
C16 C15 H15 118.0 . . ?
C14 C15 H15 118.0 . . ?
C15 C16 C17 118.4(6) . . ?
C15 C16 H16 120.8 . . ?
C17 C16 H16 120.8 . . ?
C16 C17 C18 121.2(6) . . ?
C16 C17 H17 119.4 . . ?
C18 C17 H17 119.4 . . ?
C13 C18 C17 119.1(5) . . ?
C13 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C20 C19 C24 120.5(4) . . ?
C20 C19 C3 118.2(4) . . ?
C24 C19 C3 121.3(4) . . ?
C19 C20 C21 118.3(5) . . ?
C19 C20 H20 120.9 . . ?
C21 C20 H20 120.9 . . ?
C22 C21 C20 122.7(6) . . ?
C22 C21 H21 118.6 . . ?
C20 C21 H21 118.6 . . ?
C21 C22 C23 124.4(6) . . ?
C21 C22 H22 117.8 . . ?
C23 C22 H22 117.8 . . ?
C22 C23 C24 112.8(6) . . ?
C22 C23 H23 123.6 . . ?
C24 C23 H23 123.6 . . ?
C19 C24 C23 121.3(6) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
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 . . ?
O2 C26 C27 124.5(4) . . ?
O2 C26 C25 117.6(3) . . ?
C27 C26 C25 117.8(3) . . ?
C26 C27 C28 124.8(4) . . ?
C26 C27 H27 117.6 . . ?
C28 C27 H27 117.6 . . ?
O1 C28 C27 120.5(3) . . ?
O1 C28 C29 119.0(3) . . ?
C27 C28 C29 120.3(3) . . ?
C28 C29 C30 115.2(3) . . ?
C28 C29 H29A 108.5 . . ?
C30 C29 H29A 108.5 . . ?
C28 C29 H29B 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C32 C33 127.0(3) . . ?
O6 C32 C31 113.0(3) . . ?
C33 C32 C31 120.0(3) . . ?
C34 C33 C32 125.2(3) . . ?
C34 C33 H33 117.4 . . ?
C32 C33 H33 117.4 . . ?
O5 C34 C33 123.5(3) . . ?
O5 C34 C35B 117.2(3) . . ?
C33 C34 C35B 119.2(3) . . ?
O5 C34 C35A 109.0(3) . . ?
C33 C34 C35A 127.3(3) . . ?
C35B C34 C35A 8.1(4) . . ?
C38 C37 H37A 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C38 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O3 C38 C39 121.3(2) . . ?
O3 C38 C37 119.8(3) . . ?
C39 C38 C37 118.76(18) . . ?
C38 C39 C40 125.81(12) . . ?
C38 C39 H39 117.1 . . ?
C40 C39 H39 117.1 . . ?
O4 C40 C39 123.76(14) . . ?
O4 C40 C41B 113.1(3) . . ?
C39 C40 C41B 123.0(3) . . ?
O4 C40 C41A 126.8(2) . . ?
C39 C40 C41A 108.5(2) . . ?
C41B C40 C41A 15.5(4) . . ?
C36A C35A C34 98.2(5) . . ?
C36A C35A H35A 112.1 . . ?
C34 C35A H35A 112.1 . . ?
C36A C35A H35B 112.1 . . ?
C34 C35A H35B 112.1 . . ?
H35A C35A H35B 109.8 . . ?
C35A C36A H36A 109.5 . . ?
C35A C36A H36B 109.5 . . ?
H36A C36A H36B 109.5 . . ?
C35A C36A H36C 109.5 . . ?
H36A C36A H36C 109.5 . . ?
H36B C36A H36C 109.5 . . ?
C40 C41A C42A 119.6(6) . . ?
C40 C41A H41A 107.4 . . ?
C42A C41A H41A 107.4 . . ?
C40 C41A H41B 107.4 . . ?
C42A C41A H41B 107.4 . . ?
H41A C41A H41B 107.0 . . ?
C41A C42A H42A 109.5 . . ?
C41A C42A H42B 109.4 . . ?
H42A C42A H42B 109.5 . . ?
C41A C42A H42C 109.5 . . ?
H42A C42A H42C 109.5 . . ?
H42B C42A H42C 109.5 . . ?
C34 C35B C36B 110.1(4) . . ?
C34 C35B H35C 109.6 . . ?
C36B C35B H35C 109.6 . . ?
C34 C35B H35D 109.6 . . ?
C36B C35B H35D 109.6 . . ?
H35C C35B H35D 108.2 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C42B C41B C40 119.5(3) . . ?
C42B C41B H41C 107.4 . . ?
C40 C41B H41C 107.4 . . ?
C42B C41B H41D 107.4 . . ?
C40 C41B H41D 107.4 . . ?
H41C C41B H41D 107.0 . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.876
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         3.722
_refine_diff_density_min         -2.072
_refine_diff_density_rms         0.223
_database_code_depnum_ccdc_archive 'CCDC 973457'
