# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C
# This journal is © The Royal Society of Chemistry 2013


#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                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_jmg246
_database_code_depnum_ccdc_archive 'CCDC 909018'
#TrackingRef 'jmg246_boa.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
tris(1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedionate)
mono(bathophenanthroline)erbium(III)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H46 Er F9 N2 O6'
_chemical_formula_sum            'C48 H46 Er F9 N2 O6'
_chemical_formula_weight         1085.13
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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/a
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, -y-1/2, z'
_cell_length_a                   16.4630(5)
_cell_length_b                   14.2801(4)
_cell_length_c                   21.6052(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 99.901(2)
_cell_angle_gamma                90.00
_cell_volume                     5003.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3069
_cell_measurement_theta_min      2.53
_cell_measurement_theta_max      19.27
_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.440
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2180
_exptl_absorpt_coefficient_mu    1.757
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_absorpt_correction_T_min  0.803
_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       '\f and \w'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40965
_diffrn_reflns_av_R_equivalents  0.1217
_diffrn_reflns_av_sigmaI/netI    0.1159
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.83
_reflns_number_total             9488
_reflns_number_gt                4816
_reflns_threshold_expression     I>2\s(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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0494P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         9488
_refine_ls_number_parameters     604
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1331
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1248
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_restrained_S_all      0.943
_refine_ls_shift/su_max          0.021
_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 0.20536(2) 0.44709(2) 0.240648(16) 0.04973(13) Uani 1 1 d . . .
N1 N 0.3256(3) 0.3989(4) 0.3224(3) 0.0467(15) Uani 1 1 d . . .
N2 N 0.1991(3) 0.2851(4) 0.2862(3) 0.0483(15) Uani 1 1 d . . .
C1 C 0.3906(4) 0.4547(5) 0.3392(3) 0.0541(19) Uani 1 1 d . . .
H1 H 0.3898 0.5137 0.3209 0.065 Uiso 1 1 calc R . .
C2 C 0.4595(4) 0.4294(5) 0.3825(3) 0.054(2) Uani 1 1 d . . .
H2 H 0.5031 0.4711 0.3924 0.065 Uiso 1 1 calc R . .
C3 C 0.4635(4) 0.3429(5) 0.4108(3) 0.0480(18) Uani 1 1 d . . .
C4 C 0.3941(4) 0.2828(5) 0.3957(3) 0.0405(17) Uani 1 1 d . . .
C5 C 0.3276(4) 0.3145(5) 0.3510(3) 0.0400(16) Uani 1 1 d . . .
C6 C 0.2592(4) 0.2530(5) 0.3328(3) 0.0416(17) Uani 1 1 d . . .
C7 C 0.2566(4) 0.1636(5) 0.3600(3) 0.0465(18) Uani 1 1 d . . .
C9 C 0.3906(4) 0.1921(5) 0.4215(3) 0.0508(19) Uani 1 1 d . . .
H9 H 0.4352 0.1706 0.4503 0.061 Uiso 1 1 calc R . .
C8 C 0.3256(4) 0.1365(5) 0.4057(3) 0.054(2) Uani 1 1 d . . .
H8 H 0.3251 0.0784 0.4251 0.065 Uiso 1 1 calc R . .
C10 C 0.1863(4) 0.1067(5) 0.3390(4) 0.056(2) Uani 1 1 d . . .
C11 C 0.1286(5) 0.1392(5) 0.2909(4) 0.065(2) Uani 1 1 d . . .
H11 H 0.0836 0.1019 0.2748 0.078 Uiso 1 1 calc R . .
C12 C 0.1366(4) 0.2271(5) 0.2659(4) 0.065(2) Uani 1 1 d . . .
H12 H 0.0961 0.2469 0.2330 0.078 Uiso 1 1 calc R . .
C13 C 0.1722(4) 0.0144(6) 0.3687(5) 0.065(2) Uani 1 1 d . . .
C18 C 0.1807(4) 0.0064(6) 0.4327(5) 0.074(3) Uani 1 1 d . . .
H18 H 0.2028 0.0562 0.4578 0.089 Uiso 1 1 calc R . .
C17 C 0.1574(6) -0.0730(8) 0.4607(6) 0.092(3) Uani 1 1 d . . .
H17 H 0.1623 -0.0777 0.5041 0.110 Uiso 1 1 calc R . .
C16 C 0.1269(7) -0.1449(9) 0.4221(8) 0.118(5) Uani 1 1 d . . .
H16 H 0.1100 -0.1989 0.4403 0.142 Uiso 1 1 calc R . .
C15 C 0.1198(6) -0.1422(7) 0.3590(7) 0.104(4) Uani 1 1 d . . .
H15 H 0.1006 -0.1941 0.3347 0.125 Uiso 1 1 calc R . .
C14 C 0.1417(5) -0.0599(7) 0.3305(5) 0.090(3) Uani 1 1 d . . .
H14 H 0.1359 -0.0553 0.2870 0.107 Uiso 1 1 calc R . .
C19 C 0.5388(4) 0.3152(5) 0.4551(4) 0.058(2) Uani 1 1 d . . .
C20 C 0.5877(5) 0.2432(6) 0.4404(4) 0.067(2) Uani 1 1 d . . .
H20 H 0.5731 0.2104 0.4030 0.081 Uiso 1 1 calc R . .
C21 C 0.6587(5) 0.2201(6) 0.4817(5) 0.088(3) Uani 1 1 d . . .
H21 H 0.6920 0.1713 0.4722 0.106 Uiso 1 1 calc R . .
C22 C 0.6800(6) 0.2687(8) 0.5362(5) 0.100(3) Uani 1 1 d . . .
H22 H 0.7282 0.2530 0.5634 0.120 Uiso 1 1 calc R . .
C23 C 0.6322(6) 0.3398(7) 0.5519(4) 0.097(3) Uani 1 1 d . . .
H23 H 0.6469 0.3722 0.5895 0.116 Uiso 1 1 calc R . .
C24 C 0.5621(5) 0.3624(6) 0.5108(4) 0.075(3) Uani 1 1 d . . .
H24 H 0.5292 0.4112 0.5208 0.090 Uiso 1 1 calc R . .
C25 C 0.1682(8) 0.2665(10) 0.0641(6) 0.107(4) Uani 1 1 d . . .
C26 C 0.2143(5) 0.3352(6) 0.1099(4) 0.067(2) Uani 1 1 d . . .
C27 C 0.2813(5) 0.3792(6) 0.0942(4) 0.074(3) Uani 1 1 d . . .
H27 H 0.2933 0.3700 0.0542 0.089 Uiso 1 1 calc R . .
O1 O 0.3191(3) 0.4563(4) 0.1893(3) 0.0650(14) Uani 1 1 d . . .
O2 O 0.1849(3) 0.3427(4) 0.1592(2) 0.0659(15) Uani 1 1 d . . .
C28 C 0.3325(5) 0.4372(6) 0.1353(4) 0.065(2) Uani 1 1 d . . .
C29 C 0.4095(5) 0.4814(6) 0.1167(4) 0.069(2) Uani 1 1 d . . .
C30 C 0.3865(8) 0.5453(11) 0.0641(7) 0.248(11) Uani 1 1 d . . .
H30A H 0.4347 0.5774 0.0557 0.371 Uiso 1 1 calc R . .
H30B H 0.3474 0.5901 0.0743 0.371 Uiso 1 1 calc R . .
H30C H 0.3622 0.5105 0.0275 0.371 Uiso 1 1 calc R . .
C32 C 0.4573(7) 0.5333(10) 0.1710(6) 0.186(7) Uani 1 1 d . . .
H32A H 0.5019 0.5665 0.1575 0.278 Uiso 1 1 calc R . .
H32B H 0.4791 0.4898 0.2035 0.278 Uiso 1 1 calc R . .
H32C H 0.4217 0.5771 0.1869 0.278 Uiso 1 1 calc R . .
C31 C 0.4663(8) 0.4078(9) 0.1007(8) 0.227(9) Uani 1 1 d . . .
H31A H 0.4477 0.3864 0.0585 0.341 Uiso 1 1 calc R . .
H31B H 0.4671 0.3562 0.1293 0.341 Uiso 1 1 calc R . .
H31C H 0.5209 0.4332 0.1040 0.341 Uiso 1 1 calc R . .
F3 F 0.0900(4) 0.2716(5) 0.0579(3) 0.152(3) Uani 1 1 d . . .
F2 F 0.1830(6) 0.1812(6) 0.0833(5) 0.217(5) Uani 1 1 d . . .
F1 F 0.1842(5) 0.2710(8) 0.0077(4) 0.226(5) Uani 1 1 d . . .
O3 O 0.1495(3) 0.5484(4) 0.1660(3) 0.0795(16) Uani 1 1 d . . .
O4 O 0.2671(3) 0.5911(4) 0.2680(2) 0.0651(15) Uani 1 1 d . . .
C33 C 0.3360(9) 0.7324(8) 0.2669(6) 0.108(4) Uani 1 1 d . . .
C34 C 0.2712(5) 0.6646(6) 0.2359(5) 0.073(2) Uani 1 1 d . . .
C35 C 0.2237(7) 0.6875(6) 0.1801(5) 0.091(3) Uani 1 1 d . . .
H35 H 0.2332 0.7447 0.1620 0.109 Uiso 1 1 calc R . .
C36 C 0.1606(6) 0.6295(7) 0.1479(4) 0.078(3) Uani 1 1 d . . .
C37 C 0.1033(7) 0.6623(9) 0.0888(6) 0.118(4) Uani 1 1 d . . .
C40 C 0.0931(13) 0.5912(12) 0.0407(6) 0.283(14) Uani 1 1 d . . .
H40A H 0.1426 0.5868 0.0229 0.425 Uiso 1 1 calc R . .
H40B H 0.0477 0.6074 0.0084 0.425 Uiso 1 1 calc R . .
H40C H 0.0824 0.5320 0.0588 0.425 Uiso 1 1 calc R . .
C38 C 0.0220(9) 0.6795(12) 0.1095(7) 0.221(8) Uani 1 1 d . . .
H38A H -0.0135 0.7138 0.0775 0.331 Uiso 1 1 calc R . .
H38B H 0.0309 0.7151 0.1478 0.331 Uiso 1 1 calc R . .
H38C H -0.0031 0.6207 0.1165 0.331 Uiso 1 1 calc R . .
C39 C 0.1260(10) 0.7543(12) 0.0638(8) 0.295(13) Uani 1 1 d . . .
H39A H 0.1756 0.7474 0.0464 0.442 Uiso 1 1 calc R . .
H39B H 0.1349 0.7993 0.0973 0.442 Uiso 1 1 calc R . .
H39C H 0.0821 0.7754 0.0317 0.442 Uiso 1 1 calc R . .
F4 F 0.3609(6) 0.7896(5) 0.2267(4) 0.197(4) Uani 1 1 d . . .
F5 F 0.3083(5) 0.7839(5) 0.3080(4) 0.185(4) Uani 1 1 d . . .
F6 F 0.4014(4) 0.6949(5) 0.2962(4) 0.143(3) Uani 1 1 d . . .
C41 C 0.0853(8) 0.5440(10) 0.4035(6) 0.105(4) Uani 1 1 d . . .
C42 C 0.0853(6) 0.4991(6) 0.3414(4) 0.064(2) Uani 1 1 d . . .
C43 C 0.0119(5) 0.4764(6) 0.3052(4) 0.079(3) Uani 1 1 d . . .
H43 H -0.0362 0.4894 0.3208 0.095 Uiso 1 1 calc R . .
C44 C 0.0046(5) 0.4342(5) 0.2456(4) 0.055(2) Uani 1 1 d . . .
C45 C -0.0793(5) 0.4062(6) 0.2091(4) 0.068(2) Uani 1 1 d . . .
C46 C -0.1490(6) 0.4655(9) 0.2226(7) 0.183(7) Uani 1 1 d . . .
H46A H -0.1439 0.5275 0.2064 0.274 Uiso 1 1 calc R . .
H46B H -0.1474 0.4687 0.2672 0.274 Uiso 1 1 calc R . .
H46C H -0.2003 0.4386 0.2028 0.274 Uiso 1 1 calc R . .
C47 C -0.0969(6) 0.3074(8) 0.2327(5) 0.129(4) Uani 1 1 d . . .
H47A H -0.1530 0.2906 0.2167 0.193 Uiso 1 1 calc R . .
H47B H -0.0880 0.3071 0.2778 0.193 Uiso 1 1 calc R . .
H47C H -0.0605 0.2630 0.2182 0.193 Uiso 1 1 calc R . .
C48 C -0.0777(7) 0.3987(11) 0.1405(5) 0.183(7) Uani 1 1 d . . .
H48A H -0.0817 0.4601 0.1222 0.274 Uiso 1 1 calc R . .
H48B H -0.1233 0.3612 0.1209 0.274 Uiso 1 1 calc R . .
H48C H -0.0270 0.3700 0.1343 0.274 Uiso 1 1 calc R . .
F7 F 0.0985(9) 0.6260(5) 0.4067(4) 0.273(8) Uani 1 1 d . . .
F9 F 0.0233(6) 0.5325(10) 0.4281(5) 0.279(8) Uani 1 1 d . . .
F10 F 0.1357(8) 0.5112(7) 0.4478(4) 0.219(5) Uani 1 1 d . . .
O5 O 0.1563(3) 0.4868(4) 0.3297(2) 0.0657(15) Uani 1 1 d . . .
O6 O 0.0660(3) 0.4166(3) 0.2223(2) 0.0573(14) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Er1 0.0473(2) 0.0496(2) 0.0509(2) 0.0077(2) 0.00467(14) 0.0016(2)
N1 0.042(4) 0.038(3) 0.059(4) 0.002(3) 0.005(3) -0.002(3)
N2 0.038(3) 0.047(4) 0.057(4) 0.008(3) 0.000(3) -0.004(3)
C1 0.053(5) 0.046(5) 0.061(5) 0.004(4) 0.004(4) -0.006(4)
C2 0.044(4) 0.051(5) 0.065(5) -0.007(4) 0.002(4) -0.004(4)
C3 0.035(4) 0.052(5) 0.055(5) -0.006(4) 0.002(3) 0.012(4)
C4 0.034(4) 0.040(4) 0.049(4) 0.003(3) 0.011(3) 0.003(3)
C5 0.029(4) 0.043(4) 0.049(4) 0.002(3) 0.010(3) 0.000(3)
C6 0.035(4) 0.044(4) 0.047(4) 0.000(3) 0.011(3) 0.001(3)
C7 0.044(4) 0.040(4) 0.055(5) 0.011(4) 0.009(4) -0.001(3)
C9 0.038(4) 0.061(5) 0.052(5) 0.010(4) 0.003(3) 0.000(4)
C8 0.040(4) 0.055(5) 0.066(5) 0.020(4) 0.005(4) 0.003(4)
C10 0.037(4) 0.054(5) 0.077(6) 0.009(4) 0.009(4) 0.000(4)
C11 0.052(5) 0.046(5) 0.090(6) 0.011(4) -0.005(5) -0.016(4)
C12 0.049(5) 0.063(6) 0.075(6) 0.012(5) -0.011(4) -0.010(4)
C13 0.036(5) 0.049(5) 0.107(8) 0.016(5) 0.004(5) -0.001(4)
C18 0.040(5) 0.084(7) 0.098(8) 0.039(6) 0.013(5) 0.005(4)
C17 0.067(7) 0.086(8) 0.129(9) 0.052(7) 0.036(6) 0.016(6)
C16 0.071(8) 0.071(9) 0.221(16) 0.051(11) 0.048(10) 0.033(6)
C15 0.076(7) 0.044(6) 0.190(13) -0.002(8) 0.019(9) -0.004(5)
C14 0.063(6) 0.056(6) 0.142(9) 0.008(6) -0.002(6) -0.001(5)
C19 0.031(4) 0.064(5) 0.077(6) 0.000(4) -0.002(4) 0.009(4)
C20 0.051(5) 0.067(6) 0.079(6) -0.003(5) -0.001(4) 0.013(4)
C21 0.058(6) 0.073(7) 0.128(9) -0.002(6) 0.002(6) 0.030(5)
C22 0.060(6) 0.112(9) 0.114(9) 0.004(7) -0.026(6) 0.019(6)
C23 0.084(7) 0.123(9) 0.075(7) -0.019(6) -0.012(6) 0.015(7)
C24 0.062(6) 0.073(6) 0.082(7) -0.007(5) -0.007(5) 0.011(5)
C25 0.084(9) 0.149(12) 0.096(9) -0.043(9) 0.033(7) -0.021(8)
C26 0.058(6) 0.066(6) 0.073(6) -0.013(5) 0.002(5) -0.003(5)
C27 0.072(6) 0.094(7) 0.058(6) -0.012(5) 0.018(5) -0.014(5)
O1 0.060(3) 0.071(4) 0.066(4) -0.002(3) 0.016(3) -0.003(3)
O2 0.068(4) 0.076(4) 0.056(4) -0.012(3) 0.017(3) -0.009(3)
C28 0.067(6) 0.069(6) 0.062(6) 0.017(5) 0.022(5) 0.005(5)
C29 0.063(6) 0.074(6) 0.076(6) 0.010(5) 0.024(5) -0.005(5)
C30 0.146(13) 0.33(2) 0.259(18) 0.237(18) 0.000(12) -0.064(13)
C32 0.125(11) 0.29(2) 0.154(12) -0.029(13) 0.065(9) -0.123(12)
C31 0.124(11) 0.131(12) 0.47(3) -0.073(15) 0.170(16) -0.020(9)
F3 0.099(5) 0.213(8) 0.132(6) -0.063(5) -0.013(4) -0.036(5)
F2 0.231(10) 0.101(6) 0.273(12) -0.066(7) -0.087(9) -0.003(6)
F1 0.225(9) 0.349(14) 0.119(6) -0.127(8) 0.071(7) -0.156(9)
O3 0.072(4) 0.077(4) 0.085(4) 0.028(4) 0.000(3) 0.008(3)
O4 0.073(4) 0.048(3) 0.075(4) 0.008(3) 0.013(3) 0.000(3)
C33 0.145(12) 0.052(7) 0.122(11) 0.022(7) 0.006(9) -0.019(8)
C34 0.073(7) 0.055(6) 0.094(7) 0.016(5) 0.026(5) 0.002(5)
C35 0.112(9) 0.065(7) 0.098(8) 0.038(6) 0.023(7) 0.000(6)
C36 0.070(6) 0.075(7) 0.090(7) 0.034(6) 0.020(5) 0.021(5)
C37 0.093(8) 0.155(11) 0.104(9) 0.081(9) 0.009(7) 0.038(8)
C40 0.48(4) 0.26(2) 0.073(10) -0.004(12) -0.077(15) 0.16(2)
C38 0.144(14) 0.32(2) 0.187(15) 0.076(15) -0.004(12) 0.113(15)
C39 0.26(2) 0.30(2) 0.27(2) 0.248(19) -0.109(16) -0.093(17)
F4 0.281(10) 0.129(6) 0.169(7) 0.040(6) 0.004(7) -0.116(7)
F5 0.191(8) 0.126(6) 0.234(10) -0.086(7) 0.020(7) 0.003(5)
F6 0.113(5) 0.095(5) 0.208(8) 0.011(5) -0.011(5) -0.037(4)
C41 0.105(9) 0.127(12) 0.086(9) -0.035(8) 0.020(7) 0.017(8)
C42 0.079(7) 0.053(5) 0.061(6) -0.006(4) 0.018(5) -0.010(5)
C43 0.057(6) 0.103(8) 0.084(7) -0.032(6) 0.034(5) -0.002(5)
C44 0.051(5) 0.047(5) 0.067(5) 0.006(4) 0.008(4) -0.010(4)
C45 0.046(5) 0.075(6) 0.081(7) -0.003(5) 0.003(4) -0.012(4)
C46 0.072(8) 0.151(13) 0.307(19) -0.076(12) -0.021(10) 0.030(8)
C47 0.103(9) 0.131(11) 0.143(10) -0.001(8) -0.006(7) -0.050(7)
C48 0.099(9) 0.37(2) 0.070(8) 0.021(10) -0.020(7) -0.084(11)
F7 0.64(3) 0.071(5) 0.142(7) -0.061(5) 0.151(10) -0.071(9)
F9 0.175(9) 0.50(2) 0.191(9) -0.227(11) 0.115(8) -0.132(11)
F10 0.328(14) 0.233(11) 0.084(6) -0.054(6) 0.003(7) 0.073(10)
O5 0.064(4) 0.072(4) 0.062(4) -0.007(3) 0.012(3) -0.003(3)
O6 0.049(3) 0.071(4) 0.053(3) 0.002(3) 0.013(3) 0.002(3)
_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 O3 2.242(5) . ?
Er1 O5 2.283(5) . ?
Er1 O2 2.287(5) . ?
Er1 O6 2.301(5) . ?
Er1 O4 2.325(5) . ?
Er1 O1 2.338(5) . ?
Er1 N1 2.512(5) . ?
Er1 N2 2.524(5) . ?
N1 C1 1.334(8) . ?
N1 C5 1.352(8) . ?
N2 C12 1.336(8) . ?
N2 C6 1.364(8) . ?
C1 C2 1.387(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.374(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.422(9) . ?
C3 C19 1.484(9) . ?
C4 C5 1.404(8) . ?
C4 C9 1.416(9) . ?
C5 C6 1.430(8) . ?
C6 C7 1.408(9) . ?
C7 C8 1.425(9) . ?
C7 C10 1.423(9) . ?
C9 C8 1.328(9) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C10 C11 1.363(9) . ?
C10 C13 1.501(10) . ?
C11 C12 1.381(9) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.370(11) . ?
C13 C14 1.384(11) . ?
C18 C17 1.371(11) . ?
C18 H18 0.9300 . ?
C17 C16 1.363(14) . ?
C17 H17 0.9300 . ?
C16 C15 1.349(14) . ?
C16 H16 0.9300 . ?
C15 C14 1.402(12) . ?
C15 H15 0.9300 . ?
C14 H14 0.9300 . ?
C19 C24 1.374(10) . ?
C19 C20 1.375(9) . ?
C20 C21 1.384(10) . ?
C20 H20 0.9300 . ?
C21 C22 1.360(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.362(12) . ?
C22 H22 0.9300 . ?
C23 C24 1.369(10) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 F3 1.273(11) . ?
C25 F1 1.291(12) . ?
C25 F2 1.297(14) . ?
C25 C26 1.505(13) . ?
C26 O2 1.247(9) . ?
C26 C27 1.362(10) . ?
C27 C28 1.388(10) . ?
C27 H27 0.9300 . ?
O1 C28 1.253(8) . ?
C28 C29 1.531(11) . ?
C29 C30 1.457(12) . ?
C29 C31 1.486(13) . ?
C29 C32 1.493(13) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
O3 C36 1.245(9) . ?
O4 C34 1.267(9) . ?
C33 F6 1.270(12) . ?
C33 F5 1.295(14) . ?
C33 F4 1.307(12) . ?
C33 C34 1.510(14) . ?
C34 C35 1.360(11) . ?
C35 C36 1.414(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.526(12) . ?
C37 C40 1.441(17) . ?
C37 C39 1.492(16) . ?
C37 C38 1.502(15) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C41 F7 1.190(14) . ?
C41 F9 1.238(13) . ?
C41 F10 1.245(13) . ?
C41 C42 1.489(12) . ?
C42 O5 1.250(9) . ?
C42 C43 1.360(10) . ?
C43 C44 1.408(10) . ?
C43 H43 0.9300 . ?
C44 O6 1.231(8) . ?
C44 C45 1.521(10) . ?
C45 C48 1.491(12) . ?
C45 C46 1.495(12) . ?
C45 C47 1.544(12) . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 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
O3 Er1 O5 106.6(2) . . ?
O3 Er1 O2 83.1(2) . . ?
O5 Er1 O2 141.64(19) . . ?
O3 Er1 O6 74.04(18) . . ?
O5 Er1 O6 72.86(18) . . ?
O2 Er1 O6 74.57(17) . . ?
O3 Er1 O4 73.7(2) . . ?
O5 Er1 O4 76.62(18) . . ?
O2 Er1 O4 140.57(19) . . ?
O6 Er1 O4 126.19(17) . . ?
O3 Er1 O1 83.41(19) . . ?
O5 Er1 O1 144.50(19) . . ?
O2 Er1 O1 72.27(18) . . ?
O6 Er1 O1 141.70(18) . . ?
O4 Er1 O1 73.74(18) . . ?
O3 Er1 N1 149.14(19) . . ?
O5 Er1 N1 79.94(18) . . ?
O2 Er1 N1 110.89(18) . . ?
O6 Er1 N1 135.30(18) . . ?
O4 Er1 N1 78.81(18) . . ?
O1 Er1 N1 75.57(18) . . ?
O3 Er1 N2 146.4(2) . . ?
O5 Er1 N2 81.63(18) . . ?
O2 Er1 N2 72.08(19) . . ?
O6 Er1 N2 77.72(17) . . ?
O4 Er1 N2 139.19(18) . . ?
O1 Er1 N2 109.07(18) . . ?
N1 Er1 N2 63.54(17) . . ?
C1 N1 C5 116.9(6) . . ?
C1 N1 Er1 121.8(5) . . ?
C5 N1 Er1 121.3(4) . . ?
C12 N2 C6 117.0(6) . . ?
C12 N2 Er1 121.4(5) . . ?
C6 N2 Er1 121.6(4) . . ?
N1 C1 C2 123.5(7) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.2 . . ?
C3 C2 C1 120.4(7) . . ?
C3 C2 H2 119.8 . . ?
C1 C2 H2 119.8 . . ?
C2 C3 C4 117.6(6) . . ?
C2 C3 C19 119.9(7) . . ?
C4 C3 C19 122.5(7) . . ?
C5 C4 C9 119.1(6) . . ?
C5 C4 C3 117.7(6) . . ?
C9 C4 C3 123.2(6) . . ?
N1 C5 C4 123.8(6) . . ?
N1 C5 C6 117.8(6) . . ?
C4 C5 C6 118.3(6) . . ?
N2 C6 C7 122.8(6) . . ?
N2 C6 C5 115.7(6) . . ?
C7 C6 C5 121.4(6) . . ?
C6 C7 C8 117.2(6) . . ?
C6 C7 C10 117.8(6) . . ?
C8 C7 C10 125.0(6) . . ?
C8 C9 C4 122.1(7) . . ?
C8 C9 H9 118.9 . . ?
C4 C9 H9 118.9 . . ?
C9 C8 C7 121.8(7) . . ?
C9 C8 H8 119.1 . . ?
C7 C8 H8 119.1 . . ?
C11 C10 C7 118.0(7) . . ?
C11 C10 C13 119.1(7) . . ?
C7 C10 C13 122.8(7) . . ?
C10 C11 C12 120.5(7) . . ?
C10 C11 H11 119.7 . . ?
C12 C11 H11 119.7 . . ?
N2 C12 C11 123.6(7) . . ?
N2 C12 H12 118.2 . . ?
C11 C12 H12 118.2 . . ?
C18 C13 C14 120.0(9) . . ?
C18 C13 C10 120.6(8) . . ?
C14 C13 C10 119.0(9) . . ?
C17 C18 C13 121.9(10) . . ?
C17 C18 H18 119.1 . . ?
C13 C18 H18 119.1 . . ?
C16 C17 C18 117.0(12) . . ?
C16 C17 H17 121.5 . . ?
C18 C17 H17 121.5 . . ?
C15 C16 C17 123.8(13) . . ?
C15 C16 H16 118.1 . . ?
C17 C16 H16 118.1 . . ?
C16 C15 C14 118.8(12) . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C13 C14 C15 118.4(10) . . ?
C13 C14 H14 120.8 . . ?
C15 C14 H14 120.8 . . ?
C24 C19 C20 118.9(7) . . ?
C24 C19 C3 120.6(7) . . ?
C20 C19 C3 120.5(7) . . ?
C19 C20 C21 119.5(8) . . ?
C19 C20 H20 120.3 . . ?
C21 C20 H20 120.3 . . ?
C22 C21 C20 120.0(8) . . ?
C22 C21 H21 120.0 . . ?
C20 C21 H21 120.0 . . ?
C21 C22 C23 121.5(9) . . ?
C21 C22 H22 119.3 . . ?
C23 C22 H22 119.3 . . ?
C22 C23 C24 118.2(9) . . ?
C22 C23 H23 120.9 . . ?
C24 C23 H23 120.9 . . ?
C23 C24 C19 121.9(8) . . ?
C23 C24 H24 119.0 . . ?
C19 C24 H24 119.0 . . ?
F3 C25 F1 105.4(12) . . ?
F3 C25 F2 102.6(12) . . ?
F1 C25 F2 107.0(12) . . ?
F3 C25 C26 114.6(10) . . ?
F1 C25 C26 115.2(11) . . ?
F2 C25 C26 110.9(11) . . ?
O2 C26 C27 128.5(8) . . ?
O2 C26 C25 113.1(8) . . ?
C27 C26 C25 118.4(9) . . ?
C26 C27 C28 123.0(8) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C28 O1 Er1 135.4(5) . . ?
C26 O2 Er1 133.3(5) . . ?
O1 C28 C27 122.7(8) . . ?
O1 C28 C29 116.2(8) . . ?
C27 C28 C29 121.1(8) . . ?
C30 C29 C31 110.6(11) . . ?
C30 C29 C32 109.5(10) . . ?
C31 C29 C32 105.4(10) . . ?
C30 C29 C28 110.3(8) . . ?
C31 C29 C28 110.7(8) . . ?
C32 C29 C28 110.3(8) . . ?
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 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C36 O3 Er1 139.6(6) . . ?
C34 O4 Er1 131.0(6) . . ?
F6 C33 F5 105.5(12) . . ?
F6 C33 F4 105.1(13) . . ?
F5 C33 F4 106.8(10) . . ?
F6 C33 C34 115.1(10) . . ?
F5 C33 C34 111.2(12) . . ?
F4 C33 C34 112.6(10) . . ?
O4 C34 C35 127.5(9) . . ?
O4 C34 C33 112.9(9) . . ?
C35 C34 C33 119.7(9) . . ?
C34 C35 C36 123.9(9) . . ?
C34 C35 H35 118.1 . . ?
C36 C35 H35 118.1 . . ?
O3 C36 C35 121.7(8) . . ?
O3 C36 C37 116.5(10) . . ?
C35 C36 C37 121.9(10) . . ?
C40 C37 C39 111.4(13) . . ?
C40 C37 C38 109.4(14) . . ?
C39 C37 C38 104.7(13) . . ?
C40 C37 C36 111.4(11) . . ?
C39 C37 C36 114.6(11) . . ?
C38 C37 C36 104.8(9) . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
F7 C41 F9 105.2(12) . . ?
F7 C41 F10 103.6(13) . . ?
F9 C41 F10 96.4(14) . . ?
F7 C41 C42 116.6(13) . . ?
F9 C41 C42 117.1(11) . . ?
F10 C41 C42 115.2(11) . . ?
O5 C42 C43 128.4(8) . . ?
O5 C42 C41 112.8(9) . . ?
C43 C42 C41 118.9(9) . . ?
C42 C43 C44 123.6(8) . . ?
C42 C43 H43 118.2 . . ?
C44 C43 H43 118.2 . . ?
O6 C44 C43 121.0(7) . . ?
O6 C44 C45 118.1(7) . . ?
C43 C44 C45 120.9(8) . . ?
C48 C45 C46 112.3(10) . . ?
C48 C45 C44 111.4(7) . . ?
C46 C45 C44 114.1(8) . . ?
C48 C45 C47 107.3(9) . . ?
C46 C45 C47 105.1(9) . . ?
C44 C45 C47 105.9(7) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C42 O5 Er1 133.1(5) . . ?
C44 O6 Er1 139.1(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
O3 Er1 N1 C1 8.8(7) . . . . ?
O5 Er1 N1 C1 -96.7(5) . . . . ?
O2 Er1 N1 C1 121.6(5) . . . . ?
O6 Er1 N1 C1 -149.5(5) . . . . ?
O4 Er1 N1 C1 -18.5(5) . . . . ?
O1 Er1 N1 C1 57.4(5) . . . . ?
N2 Er1 N1 C1 177.7(6) . . . . ?
O3 Er1 N1 C5 -170.5(5) . . . . ?
O5 Er1 N1 C5 83.9(5) . . . . ?
O2 Er1 N1 C5 -57.8(5) . . . . ?
O6 Er1 N1 C5 31.1(6) . . . . ?
O4 Er1 N1 C5 162.1(5) . . . . ?
O1 Er1 N1 C5 -122.0(5) . . . . ?
N2 Er1 N1 C5 -1.7(5) . . . . ?
O3 Er1 N2 C12 -7.7(8) . . . . ?
O5 Er1 N2 C12 99.7(6) . . . . ?
O2 Er1 N2 C12 -52.0(6) . . . . ?
O6 Er1 N2 C12 25.6(6) . . . . ?
O4 Er1 N2 C12 157.8(5) . . . . ?
O1 Er1 N2 C12 -115.2(6) . . . . ?
N1 Er1 N2 C12 -177.4(6) . . . . ?
O3 Er1 N2 C6 172.5(5) . . . . ?
O5 Er1 N2 C6 -80.0(5) . . . . ?
O2 Er1 N2 C6 128.3(5) . . . . ?
O6 Er1 N2 C6 -154.2(5) . . . . ?
O4 Er1 N2 C6 -21.9(6) . . . . ?
O1 Er1 N2 C6 65.0(5) . . . . ?
N1 Er1 N2 C6 2.8(5) . . . . ?
C5 N1 C1 C2 1.7(10) . . . . ?
Er1 N1 C1 C2 -177.6(5) . . . . ?
N1 C1 C2 C3 -0.1(11) . . . . ?
C1 C2 C3 C4 -2.0(11) . . . . ?
C1 C2 C3 C19 177.5(7) . . . . ?
C2 C3 C4 C5 2.3(10) . . . . ?
C19 C3 C4 C5 -177.2(6) . . . . ?
C2 C3 C4 C9 179.8(7) . . . . ?
C19 C3 C4 C9 0.3(11) . . . . ?
C1 N1 C5 C4 -1.3(10) . . . . ?
Er1 N1 C5 C4 178.1(5) . . . . ?
C1 N1 C5 C6 -178.8(6) . . . . ?
Er1 N1 C5 C6 0.5(8) . . . . ?
C9 C4 C5 N1 -178.3(6) . . . . ?
C3 C4 C5 N1 -0.7(10) . . . . ?
C9 C4 C5 C6 -0.8(9) . . . . ?
C3 C4 C5 C6 176.8(6) . . . . ?
C12 N2 C6 C7 -1.0(10) . . . . ?
Er1 N2 C6 C7 178.8(5) . . . . ?
C12 N2 C6 C5 176.5(6) . . . . ?
Er1 N2 C6 C5 -3.7(8) . . . . ?
N1 C5 C6 N2 2.0(9) . . . . ?
C4 C5 C6 N2 -175.6(6) . . . . ?
N1 C5 C6 C7 179.5(6) . . . . ?
C4 C5 C6 C7 1.9(10) . . . . ?
N2 C6 C7 C8 176.5(6) . . . . ?
C5 C6 C7 C8 -0.8(10) . . . . ?
N2 C6 C7 C10 -2.5(10) . . . . ?
C5 C6 C7 C10 -179.8(6) . . . . ?
C5 C4 C9 C8 -1.4(11) . . . . ?
C3 C4 C9 C8 -178.8(7) . . . . ?
C4 C9 C8 C7 2.5(11) . . . . ?
C6 C7 C8 C9 -1.4(11) . . . . ?
C10 C7 C8 C9 177.5(7) . . . . ?
C6 C7 C10 C11 4.6(11) . . . . ?
C8 C7 C10 C11 -174.3(7) . . . . ?
C6 C7 C10 C13 -173.6(7) . . . . ?
C8 C7 C10 C13 7.5(12) . . . . ?
C7 C10 C11 C12 -3.5(12) . . . . ?
C13 C10 C11 C12 174.8(7) . . . . ?
C6 N2 C12 C11 2.4(11) . . . . ?
Er1 N2 C12 C11 -177.4(6) . . . . ?
C10 C11 C12 N2 -0.1(13) . . . . ?
C11 C10 C13 C18 -130.3(8) . . . . ?
C7 C10 C13 C18 47.9(11) . . . . ?
C11 C10 C13 C14 42.5(11) . . . . ?
C7 C10 C13 C14 -139.2(8) . . . . ?
C14 C13 C18 C17 -1.9(12) . . . . ?
C10 C13 C18 C17 170.9(7) . . . . ?
C13 C18 C17 C16 1.3(13) . . . . ?
C18 C17 C16 C15 1.1(16) . . . . ?
C17 C16 C15 C14 -2.7(17) . . . . ?
C18 C13 C14 C15 0.2(12) . . . . ?
C10 C13 C14 C15 -172.7(7) . . . . ?
C16 C15 C14 C13 1.9(14) . . . . ?
C2 C3 C19 C24 64.6(10) . . . . ?
C4 C3 C19 C24 -115.9(9) . . . . ?
C2 C3 C19 C20 -113.7(9) . . . . ?
C4 C3 C19 C20 65.8(10) . . . . ?
C24 C19 C20 C21 0.0(13) . . . . ?
C3 C19 C20 C21 178.4(8) . . . . ?
C19 C20 C21 C22 -0.3(14) . . . . ?
C20 C21 C22 C23 0.8(17) . . . . ?
C21 C22 C23 C24 -0.8(17) . . . . ?
C22 C23 C24 C19 0.5(15) . . . . ?
C20 C19 C24 C23 -0.1(13) . . . . ?
C3 C19 C24 C23 -178.5(8) . . . . ?
F3 C25 C26 O2 42.8(16) . . . . ?
F1 C25 C26 O2 165.5(11) . . . . ?
F2 C25 C26 O2 -72.9(13) . . . . ?
F3 C25 C26 C27 -138.3(11) . . . . ?
F1 C25 C26 C27 -15.6(18) . . . . ?
F2 C25 C26 C27 106.1(12) . . . . ?
O2 C26 C27 C28 4.8(15) . . . . ?
C25 C26 C27 C28 -173.9(10) . . . . ?
O3 Er1 O1 C28 -61.7(8) . . . . ?
O5 Er1 O1 C28 -171.1(7) . . . . ?
O2 Er1 O1 C28 23.1(7) . . . . ?
O6 Er1 O1 C28 -8.1(9) . . . . ?
O4 Er1 O1 C28 -136.6(8) . . . . ?
N1 Er1 O1 C28 141.0(8) . . . . ?
N2 Er1 O1 C28 86.2(8) . . . . ?
C27 C26 O2 Er1 13.5(14) . . . . ?
C25 C26 O2 Er1 -167.7(7) . . . . ?
O3 Er1 O2 C26 65.1(7) . . . . ?
O5 Er1 O2 C26 173.1(6) . . . . ?
O6 Er1 O2 C26 140.4(8) . . . . ?
O4 Er1 O2 C26 11.4(9) . . . . ?
O1 Er1 O2 C26 -20.2(7) . . . . ?
N1 Er1 O2 C26 -86.5(7) . . . . ?
N2 Er1 O2 C26 -137.8(8) . . . . ?
Er1 O1 C28 C27 -17.6(13) . . . . ?
Er1 O1 C28 C29 162.6(5) . . . . ?
C26 C27 C28 O1 -2.8(14) . . . . ?
C26 C27 C28 C29 177.0(8) . . . . ?
O1 C28 C29 C30 -116.3(11) . . . . ?
C27 C28 C29 C30 63.9(13) . . . . ?
O1 C28 C29 C31 121.0(11) . . . . ?
C27 C28 C29 C31 -58.8(13) . . . . ?
O1 C28 C29 C32 4.8(12) . . . . ?
C27 C28 C29 C32 -175.0(10) . . . . ?
O5 Er1 O3 C36 81.6(9) . . . . ?
O2 Er1 O3 C36 -136.4(9) . . . . ?
O6 Er1 O3 C36 147.7(9) . . . . ?
O4 Er1 O3 C36 11.4(9) . . . . ?
O1 Er1 O3 C36 -63.6(9) . . . . ?
N1 Er1 O3 C36 -16.6(11) . . . . ?
N2 Er1 O3 C36 -178.4(8) . . . . ?
O3 Er1 O4 C34 -17.5(7) . . . . ?
O5 Er1 O4 C34 -129.5(7) . . . . ?
O2 Er1 O4 C34 38.9(8) . . . . ?
O6 Er1 O4 C34 -72.8(7) . . . . ?
O1 Er1 O4 C34 70.2(7) . . . . ?
N1 Er1 O4 C34 148.3(7) . . . . ?
N2 Er1 O4 C34 170.8(6) . . . . ?
Er1 O4 C34 C35 17.3(13) . . . . ?
Er1 O4 C34 C33 -164.4(7) . . . . ?
F6 C33 C34 O4 36.7(16) . . . . ?
F5 C33 C34 O4 -83.1(12) . . . . ?
F4 C33 C34 O4 157.1(10) . . . . ?
F6 C33 C34 C35 -144.8(11) . . . . ?
F5 C33 C34 C35 95.3(12) . . . . ?
F4 C33 C34 C35 -24.5(17) . . . . ?
O4 C34 C35 C36 -0.8(16) . . . . ?
C33 C34 C35 C36 -179.0(10) . . . . ?
Er1 O3 C36 C35 -3.0(15) . . . . ?
Er1 O3 C36 C37 176.2(7) . . . . ?
C34 C35 C36 O3 -7.0(16) . . . . ?
C34 C35 C36 C37 173.8(10) . . . . ?
O3 C36 C37 C40 -44.3(16) . . . . ?
C35 C36 C37 C40 135.0(14) . . . . ?
O3 C36 C37 C39 -172.0(13) . . . . ?
C35 C36 C37 C39 7.3(18) . . . . ?
O3 C36 C37 C38 73.9(14) . . . . ?
C35 C36 C37 C38 -106.9(13) . . . . ?
F7 C41 C42 O5 76.6(16) . . . . ?
F9 C41 C42 O5 -157.6(14) . . . . ?
F10 C41 C42 O5 -45.2(17) . . . . ?
F7 C41 C42 C43 -103.8(15) . . . . ?
F9 C41 C42 C43 22(2) . . . . ?
F10 C41 C42 C43 134.4(13) . . . . ?
O5 C42 C43 C44 -0.8(15) . . . . ?
C41 C42 C43 C44 179.6(10) . . . . ?
C42 C43 C44 O6 -1.1(14) . . . . ?
C42 C43 C44 C45 176.9(8) . . . . ?
O6 C44 C45 C48 -24.2(12) . . . . ?
C43 C44 C45 C48 157.7(10) . . . . ?
O6 C44 C45 C46 -152.7(9) . . . . ?
C43 C44 C45 C46 29.3(13) . . . . ?
O6 C44 C45 C47 92.2(9) . . . . ?
C43 C44 C45 C47 -85.8(10) . . . . ?
C43 C42 O5 Er1 12.7(14) . . . . ?
C41 C42 O5 Er1 -167.8(8) . . . . ?
O3 Er1 O5 C42 52.8(7) . . . . ?
O2 Er1 O5 C42 -47.2(8) . . . . ?
O6 Er1 O5 C42 -14.1(7) . . . . ?
O4 Er1 O5 C42 121.0(7) . . . . ?
O1 Er1 O5 C42 155.0(6) . . . . ?
N1 Er1 O5 C42 -158.2(7) . . . . ?
N2 Er1 O5 C42 -93.8(7) . . . . ?
C43 C44 O6 Er1 -9.8(12) . . . . ?
C45 C44 O6 Er1 172.1(5) . . . . ?
O3 Er1 O6 C44 -99.7(7) . . . . ?
O5 Er1 O6 C44 13.8(7) . . . . ?
O2 Er1 O6 C44 173.2(8) . . . . ?
O4 Er1 O6 C44 -44.5(8) . . . . ?
O1 Er1 O6 C44 -156.0(7) . . . . ?
N1 Er1 O6 C44 68.9(8) . . . . ?
N2 Er1 O6 C44 98.7(7) . . . . ?
_diffrn_measured_fraction_theta_max 0.982
_diffrn_reflns_theta_full        25.83
_diffrn_measured_fraction_theta_full 0.982
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.552
_refine_diff_density_rms         0.095



data_jmg42
_database_code_depnum_ccdc_archive 'CCDC 909019'
#TrackingRef 'jmg42_boa.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
tris(1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedionate)
mono(5-nitro-1,10-phenanthroline)erbium(III)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H36 Er F9 N3 O8'
_chemical_formula_sum            'C36 H36 Er F9 N3 O8'
_chemical_formula_weight         976.94
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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                   14.2828(4)
_cell_length_b                   16.9860(5)
_cell_length_c                   18.2384(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 109.5580(11)
_cell_angle_gamma                90.00
_cell_volume                     4169.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6360
_cell_measurement_theta_min      2.3701
_cell_measurement_theta_max      20.8477
_exptl_crystal_description       prism
_exptl_crystal_colour            pink
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.556
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1944
_exptl_absorpt_coefficient_mu    2.103
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_absorpt_correction_T_min  0.829
_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       '\f and \w'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            40051
_diffrn_reflns_av_R_equivalents  0.0627
_diffrn_reflns_av_sigmaI/netI    0.0565
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.78
_reflns_number_total             7975
_reflns_number_gt                5008
_reflns_threshold_expression     I>2\s(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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0539P)^2^+0.2489P] where P=(Fo^2^+2Fc^2^)/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         7975
_refine_ls_number_parameters     503
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0436
_refine_ls_wR_factor_ref         0.1122
_refine_ls_wR_factor_gt          0.0959
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.012
_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 0.976862(18) 0.214212(15) 0.230254(13) 0.05398(9) Uani 1 1 d . . .
C13 C 0.8716(7) 0.0394(5) 0.0291(5) 0.117(3) Uani 1 1 d . A .
C14 C 0.9376(4) 0.0663(4) 0.1099(3) 0.0713(17) Uani 1 1 d . . .
C15 C 1.0009(5) 0.0133(4) 0.1565(4) 0.084(2) Uani 1 1 d . A .
H15 H 1.0038 -0.0370 0.1373 0.100 Uiso 1 1 calc R . .
C16 C 1.0627(4) 0.0311(3) 0.2329(3) 0.0614(15) Uani 1 1 d . . .
C17 C 1.1383(5) -0.0281(4) 0.2794(4) 0.0776(18) Uani 1 1 d . A .
C18 C 1.2046(7) -0.0542(6) 0.2359(5) 0.162(4) Uani 1 1 d . . .
H18A H 1.1650 -0.0735 0.1856 0.243 Uiso 1 1 calc R A .
H18B H 1.2475 -0.0954 0.2643 0.243 Uiso 1 1 calc R . .
H18C H 1.2440 -0.0105 0.2298 0.243 Uiso 1 1 calc R . .
C19 C 1.0831(7) -0.0997(5) 0.2954(6) 0.168(4) Uani 1 1 d . . .
H19A H 1.0338 -0.0825 0.3170 0.253 Uiso 1 1 calc R A .
H19B H 1.1295 -0.1340 0.3316 0.253 Uiso 1 1 calc R . .
H19C H 1.0514 -0.1274 0.2476 0.253 Uiso 1 1 calc R . .
C20 C 1.2010(6) 0.0048(4) 0.3588(4) 0.129(3) Uani 1 1 d . . .
H20A H 1.2407 0.0478 0.3516 0.194 Uiso 1 1 calc R A .
H20B H 1.2436 -0.0358 0.3888 0.194 Uiso 1 1 calc R . .
H20C H 1.1579 0.0231 0.3859 0.194 Uiso 1 1 calc R . .
C21 C 0.6492(8) 0.2606(8) 0.1785(7) 0.155(5) Uani 1 1 d . A .
C22 C 0.7499(5) 0.2275(4) 0.2259(5) 0.085(2) Uani 1 1 d . . .
C23 C 0.7645(5) 0.2008(4) 0.2999(4) 0.100(2) Uani 1 1 d . A .
H23 H 0.7123 0.2047 0.3194 0.120 Uiso 1 1 calc R . .
C24 C 0.8550(5) 0.1674(4) 0.3479(4) 0.0722(17) Uani 1 1 d . . .
C25 C 0.8626(6) 0.1327(5) 0.4272(4) 0.093(2) Uani 1 1 d . A .
C26 C 0.7942(9) 0.0666(6) 0.4151(5) 0.232(7) Uani 1 1 d . . .
H26A H 0.7932 0.0478 0.4645 0.348 Uiso 1 1 calc R A .
H26B H 0.8156 0.0251 0.3887 0.348 Uiso 1 1 calc R . .
H26C H 0.7287 0.0834 0.3841 0.348 Uiso 1 1 calc R . .
C27 C 0.9686(7) 0.1076(6) 0.4701(5) 0.149(4) Uani 1 1 d . . .
H27A H 0.9728 0.0854 0.5195 0.223 Uiso 1 1 calc R A .
H27B H 1.0116 0.1526 0.4782 0.223 Uiso 1 1 calc R . .
H27C H 0.9886 0.0690 0.4399 0.223 Uiso 1 1 calc R . .
C28 C 0.8397(8) 0.1959(6) 0.4782(5) 0.162(4) Uani 1 1 d . . .
H28A H 0.7691 0.2023 0.4638 0.244 Uiso 1 1 calc R A .
H28B H 0.8692 0.2448 0.4710 0.244 Uiso 1 1 calc R . .
H28C H 0.8665 0.1804 0.5318 0.244 Uiso 1 1 calc R . .
C29 C 0.9695(8) 0.4326(5) 0.0835(5) 0.110(3) Uani 1 1 d . A .
C30 C 0.9628(5) 0.3877(4) 0.1517(4) 0.0733(18) Uani 1 1 d . . .
C31 C 0.9519(6) 0.4309(4) 0.2108(4) 0.106(3) Uani 1 1 d . A .
H31 H 0.9472 0.4853 0.2050 0.128 Uiso 1 1 calc R . .
C32 C 0.9473(7) 0.3986(4) 0.2797(4) 0.104(3) Uani 1 1 d . . .
C33 C 0.9284(12) 0.4509(5) 0.3420(6) 0.176(5) Uani 1 1 d . A .
C34 C 0.8366(13) 0.4951(10) 0.3075(8) 0.304(10) Uani 1 1 d . . .
H34A H 0.7807 0.4606 0.2992 0.456 Uiso 1 1 calc R A .
H34B H 0.8354 0.5169 0.2586 0.456 Uiso 1 1 calc R . .
H34C H 0.8332 0.5369 0.3419 0.456 Uiso 1 1 calc R . .
C35 C 0.9259(13) 0.4060(6) 0.4097(6) 0.294(9) Uani 1 1 d . . .
H35A H 0.9165 0.4414 0.4477 0.440 Uiso 1 1 calc R A .
H35B H 0.9876 0.3783 0.4318 0.440 Uiso 1 1 calc R . .
H35C H 0.8721 0.3690 0.3940 0.440 Uiso 1 1 calc R . .
C36 C 1.0173(15) 0.5093(9) 0.3688(8) 0.324(11) Uani 1 1 d . . .
H36A H 1.0348 0.5254 0.3246 0.487 Uiso 1 1 calc R A .
H36B H 1.0732 0.4839 0.4060 0.487 Uiso 1 1 calc R . .
H36C H 0.9988 0.5546 0.3922 0.487 Uiso 1 1 calc R . .
O1 O 0.8078(3) 0.2276(2) 0.1889(2) 0.0736(12) Uani 1 1 d . A .
O2 O 0.9294(3) 0.1662(2) 0.3286(2) 0.0657(10) Uani 1 1 d . A .
O3 O 0.9243(3) 0.1374(2) 0.12251(19) 0.0642(10) Uani 1 1 d . A .
O4 O 1.0568(3) 0.0940(2) 0.2646(2) 0.0618(10) Uani 1 1 d . A .
O5 O 0.9576(4) 0.3275(3) 0.2940(2) 0.0965(16) Uani 1 1 d . A .
O6 O 0.9674(3) 0.3147(2) 0.1464(2) 0.0664(11) Uani 1 1 d . A .
F1 F 0.7773(4) 0.0508(4) 0.0206(3) 0.171(2) Uani 1 1 d . . .
F2 F 0.8858(5) 0.0828(3) -0.0257(3) 0.162(2) Uani 1 1 d . . .
F3 F 0.8848(5) -0.0324(3) 0.0120(3) 0.199(3) Uani 1 1 d . . .
F4 F 1.0362(5) 0.4019(4) 0.0563(4) 0.189(3) Uani 1 1 d . . .
F5 F 0.8903(5) 0.4269(4) 0.0238(3) 0.177(3) Uani 1 1 d . . .
F6 F 0.9892(6) 0.5054(3) 0.0924(3) 0.199(3) Uani 1 1 d . . .
F7 F 0.6526(4) 0.3275(3) 0.1513(4) 0.167(2) Uani 1 1 d . . .
F8 F 0.6045(5) 0.2173(5) 0.1183(7) 0.257(6) Uani 1 1 d . . .
F9 F 0.5860(6) 0.2641(7) 0.2139(6) 0.330(6) Uani 1 1 d . . .
N1A N 1.1501(8) 0.2337(5) 0.3364(5) 0.051(2) Uiso 0.544(5) 1 d P A 1
N2A N 1.1351(8) 0.2065(7) 0.1882(7) 0.058(3) Uiso 0.544(5) 1 d P A 1
N3A N 1.5142(9) 0.2210(7) 0.4068(8) 0.120(4) Uiso 0.544(5) 1 d PD A 1
C1A C 1.1587(9) 0.2455(6) 0.4077(7) 0.061(3) Uiso 0.544(5) 1 d P A 1
H1A H 1.0997 0.2501 0.4184 0.074 Uiso 0.544(5) 1 calc PR A 1
C2A C 1.2481(11) 0.2523(8) 0.4727(9) 0.069(4) Uiso 0.544(5) 1 d P A 1
H2A H 1.2489 0.2631 0.5229 0.083 Uiso 0.544(5) 1 calc PR A 1
C3A C 1.3383(11) 0.2407(7) 0.4530(9) 0.080(4) Uiso 0.544(5) 1 d P A 1
H3A H 1.4004 0.2415 0.4917 0.096 Uiso 0.544(5) 1 calc PR A 1
C4A C 1.3302(10) 0.2285(6) 0.3760(7) 0.066(3) Uiso 0.544(5) 1 d P A 1
C5A C 1.2355(7) 0.2232(6) 0.3175(7) 0.047(3) Uiso 0.544(5) 1 d P A 1
C6A C 1.4085(9) 0.2215(8) 0.3512(9) 0.065(4) Uiso 0.544(5) 1 d PD A 1
C7A C 1.4044(9) 0.1993(7) 0.2753(8) 0.074(3) Uiso 0.544(5) 1 d P A 1
C8A C 1.3123(10) 0.1953(8) 0.2181(10) 0.066(4) Uiso 0.544(5) 1 d P A 1
C9A C 1.2251(7) 0.2095(6) 0.2387(7) 0.047(3) Uiso 0.544(5) 1 d P A 1
C10A C 1.2993(11) 0.1834(7) 0.1427(8) 0.076(4) Uiso 0.544(5) 1 d P A 1
H10A H 1.3543 0.1761 0.1270 0.091 Uiso 0.544(5) 1 calc PR A 1
C11A C 1.2049(10) 0.1820(8) 0.0882(9) 0.083(4) Uiso 0.544(5) 1 d P A 1
H11A H 1.1945 0.1686 0.0366 0.099 Uiso 0.544(5) 1 calc PR A 1
C12A C 1.1224(6) 0.2022(5) 0.1145(5) 0.079(5) Uiso 0.544(5) 1 d P A 1
H12A H 1.0601 0.2122 0.0782 0.095 Uiso 0.544(5) 1 calc PR A 1
O7A O 1.5768(6) 0.1775(5) 0.3987(5) 0.173(5) Uiso 0.544(5) 1 d PRD A 1
O8A O 1.5340(6) 0.2756(5) 0.4401(5) 0.170(5) Uiso 0.544(5) 1 d PRD A 1
N1B N 1.1165(10) 0.2445(7) 0.3451(8) 0.068(4) Uiso 0.456(5) 1 d P A 2
N2B N 1.1344(11) 0.2211(9) 0.2043(9) 0.070(5) Uiso 0.456(5) 1 d P A 2
N3B N 1.5024(11) 0.1918(9) 0.3321(9) 0.119(5) Uiso 0.456(5) 1 d PD A 2
C1B C 1.1060(12) 0.2590(8) 0.4155(9) 0.076(4) Uiso 0.456(5) 1 d P A 2
H1B H 1.0431 0.2682 0.4184 0.091 Uiso 0.456(5) 1 calc PR A 2
C2B C 1.1917(15) 0.2601(11) 0.4855(12) 0.112(6) Uiso 0.456(5) 1 d P A 2
H2B H 1.1875 0.2709 0.5343 0.134 Uiso 0.456(5) 1 calc PR A 2
C3B C 1.2807(17) 0.2438(12) 0.4742(13) 0.091(7) Uiso 0.456(5) 1 d P A 2
H3B H 1.3356 0.2396 0.5193 0.109 Uiso 0.456(5) 1 calc PR A 2
C4B C 1.2982(13) 0.2338(9) 0.4118(11) 0.077(4) Uiso 0.456(5) 1 d P A 2
C5B C 1.2081(12) 0.2322(7) 0.3423(8) 0.053(3) Uiso 0.456(5) 1 d P A 2
C6B C 1.3868(15) 0.2198(10) 0.4027(12) 0.102(6) Uiso 0.456(5) 1 d P A 2
C7B C 1.4026(12) 0.2037(11) 0.3335(12) 0.076(6) Uiso 0.456(5) 1 d PD A 2
C8B C 1.3126(11) 0.2060(8) 0.2628(10) 0.070(4) Uiso 0.456(5) 1 d P A 2
C9B C 1.2226(10) 0.2187(8) 0.2715(11) 0.058(4) Uiso 0.456(5) 1 d P A 2
C10B C 1.3175(16) 0.1948(11) 0.1909(13) 0.090(7) Uiso 0.456(5) 1 d P A 2
H10B H 1.3798 0.1865 0.1866 0.108 Uiso 0.456(5) 1 calc PR A 2
C11B C 1.2380(15) 0.1950(10) 0.1245(11) 0.083(5) Uiso 0.456(5) 1 d P A 2
H11B H 1.2442 0.1919 0.0755 0.100 Uiso 0.456(5) 1 calc PR A 2
C12B C 1.1449(15) 0.2002(10) 0.1356(14) 0.093(6) Uiso 0.456(5) 1 d P A 2
H12B H 1.0880 0.1887 0.0938 0.111 Uiso 0.456(5) 1 calc PR A 2
O7B O 1.5642(11) 0.2376(8) 0.3787(9) 0.133(5) Uiso 0.456(5) 1 d PD A 2
O8B O 1.5057(9) 0.1444(8) 0.2879(8) 0.136(5) Uiso 0.456(5) 1 d PD A 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Er1 0.06379(16) 0.05881(16) 0.03274(13) 0.00201(13) 0.00741(10) -0.00067(14)
C13 0.126(7) 0.110(7) 0.076(6) -0.033(5) -0.018(5) 0.013(6)
C14 0.075(4) 0.083(5) 0.049(3) -0.019(3) 0.011(3) 0.002(4)
C15 0.108(5) 0.067(4) 0.061(4) -0.021(3) 0.007(4) 0.002(4)
C16 0.074(4) 0.062(4) 0.046(3) 0.008(3) 0.017(3) 0.000(3)
C17 0.108(5) 0.060(4) 0.058(4) 0.005(3) 0.020(4) 0.010(4)
C18 0.141(7) 0.241(11) 0.101(7) 0.023(7) 0.036(6) 0.107(8)
C19 0.174(9) 0.104(7) 0.200(11) 0.072(7) 0.026(8) -0.005(7)
C20 0.157(7) 0.110(6) 0.072(5) 0.006(5) -0.026(5) 0.052(5)
C21 0.104(7) 0.228(12) 0.151(9) 0.117(9) 0.068(7) 0.071(8)
C22 0.071(4) 0.090(5) 0.093(5) 0.027(4) 0.027(4) 0.027(4)
C23 0.091(5) 0.126(6) 0.101(6) 0.055(5) 0.056(4) 0.040(4)
C24 0.089(4) 0.068(4) 0.067(4) 0.022(3) 0.037(4) 0.014(4)
C25 0.116(5) 0.107(5) 0.070(4) 0.038(4) 0.049(4) 0.035(5)
C26 0.321(14) 0.216(11) 0.105(7) 0.076(7) 0.000(9) -0.168(11)
C27 0.163(8) 0.196(10) 0.089(6) 0.075(6) 0.046(6) 0.027(7)
C28 0.223(11) 0.181(10) 0.101(7) 0.026(7) 0.077(8) 0.056(8)
C29 0.178(8) 0.088(6) 0.071(5) 0.021(4) 0.051(6) -0.005(6)
C30 0.082(4) 0.076(5) 0.057(4) 0.014(3) 0.018(3) -0.009(4)
C31 0.191(8) 0.051(4) 0.074(5) 0.010(4) 0.040(5) -0.004(5)
C32 0.180(8) 0.067(5) 0.064(5) 0.000(4) 0.037(5) 0.006(5)
C33 0.376(17) 0.060(5) 0.096(7) -0.007(5) 0.085(9) 0.017(8)
C34 0.48(2) 0.314(19) 0.152(12) 0.004(13) 0.150(15) 0.219(19)
C35 0.71(3) 0.102(8) 0.131(9) 0.000(7) 0.228(14) 0.052(13)
C36 0.54(3) 0.229(16) 0.196(15) -0.139(13) 0.117(18) -0.11(2)
O1 0.064(3) 0.095(3) 0.059(3) 0.021(2) 0.018(2) 0.022(2)
O2 0.073(3) 0.073(3) 0.053(2) 0.017(2) 0.023(2) 0.010(2)
O3 0.064(2) 0.080(3) 0.038(2) -0.007(2) 0.0023(17) 0.001(2)
O4 0.079(3) 0.058(2) 0.043(2) -0.0023(18) 0.0123(19) 0.005(2)
O5 0.181(5) 0.059(3) 0.048(3) 0.003(2) 0.036(3) 0.009(3)
O6 0.079(3) 0.063(3) 0.050(2) 0.012(2) 0.012(2) 0.001(2)
F1 0.117(4) 0.213(6) 0.131(5) -0.053(4) -0.027(4) -0.018(4)
F2 0.247(6) 0.166(5) 0.048(3) -0.010(3) 0.017(3) 0.034(5)
F3 0.281(7) 0.116(4) 0.107(4) -0.065(3) -0.056(4) 0.042(4)
F4 0.256(6) 0.176(5) 0.199(6) 0.088(4) 0.161(5) 0.034(5)
F5 0.218(6) 0.210(6) 0.074(3) 0.067(4) 0.008(4) -0.028(5)
F6 0.388(9) 0.092(4) 0.140(5) 0.024(3) 0.121(5) -0.059(5)
F7 0.146(4) 0.157(5) 0.186(6) 0.092(4) 0.041(4) 0.077(4)
F8 0.096(4) 0.222(8) 0.342(13) 0.055(8) -0.073(6) 0.024(4)
F9 0.190(6) 0.505(13) 0.368(11) 0.312(10) 0.190(7) 0.233(7)
_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 2.266(4) . ?
Er1 O3 2.267(4) . ?
Er1 O2 2.271(4) . ?
Er1 O1 2.287(4) . ?
Er1 O5 2.313(4) . ?
Er1 O4 2.322(4) . ?
Er1 N1B 2.415(13) . ?
Er1 N2B 2.452(16) . ?
Er1 N1A 2.602(10) . ?
Er1 N2A 2.621(13) . ?
C13 F3 1.288(9) . ?
C13 F2 1.312(10) . ?
C13 F1 1.319(10) . ?
C13 C14 1.529(9) . ?
C14 O3 1.256(7) . ?
C14 C15 1.356(8) . ?
C15 C16 1.410(7) . ?
C15 H15 0.9300 . ?
C16 O4 1.231(6) . ?
C16 C17 1.511(8) . ?
C17 C18 1.492(10) . ?
C17 C19 1.529(10) . ?
C17 C20 1.532(9) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 F7 1.247(12) . ?
C21 F9 1.275(11) . ?
C21 F8 1.297(15) . ?
C21 C22 1.516(11) . ?
C22 O1 1.231(8) . ?
C22 C23 1.371(10) . ?
C23 C24 1.414(9) . ?
C23 H23 0.9300 . ?
C24 O2 1.226(7) . ?
C24 C25 1.534(8) . ?
C25 C26 1.455(11) . ?
C25 C27 1.514(10) . ?
C25 C28 1.525(10) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 F6 1.268(9) . ?
C29 F5 1.285(9) . ?
C29 F4 1.320(10) . ?
C29 C30 1.488(9) . ?
C30 O6 1.247(7) . ?
C30 C31 1.355(9) . ?
C31 C32 1.392(9) . ?
C31 H31 0.9300 . ?
C32 O5 1.234(7) . ?
C32 C33 1.536(11) . ?
C33 C34 1.458(17) . ?
C33 C35 1.461(13) . ?
C33 C36 1.556(19) . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
N1A C1A 1.280(14) . ?
N1A C5A 1.385(15) . ?
N2A C12A 1.298(17) . ?
N2A C9A 1.308(14) . ?
N3A O8A 1.093(11) . ?
N3A O7A 1.206(12) . ?
N3A C6A 1.511(13) . ?
C1A C2A 1.427(17) . ?
C1A H1A 0.9300 . ?
C2A C3A 1.46(2) . ?
C2A H2A 0.9300 . ?
C3A C4A 1.386(19) . ?
C3A H3A 0.9300 . ?
C4A C6A 1.344(19) . ?
C4A C5A 1.418(15) . ?
C5A C9A 1.415(16) . ?
C6A C7A 1.42(2) . ?
C7A C8A 1.380(18) . ?
C8A C10A 1.34(2) . ?
C8A C9A 1.435(18) . ?
C10A C11A 1.383(19) . ?
C10A H10A 0.9300 . ?
C11A C12A 1.454(16) . ?
C11A H11A 0.9300 . ?
C12A H12A 0.9300 . ?
N1B C5B 1.34(2) . ?
N1B C1B 1.365(19) . ?
N2B C12B 1.36(3) . ?
N2B C9B 1.43(2) . ?
N3B O8B 1.152(13) . ?
N3B O7B 1.266(14) . ?
N3B C7B 1.449(15) . ?
C1B C2B 1.44(2) . ?
C1B H1B 0.9300 . ?
C2B C3B 1.38(3) . ?
C2B H2B 0.9300 . ?
C3B C4B 1.26(3) . ?
C3B H3B 0.9300 . ?
C4B C6B 1.35(3) . ?
C4B C5B 1.47(2) . ?
C5B C9B 1.39(2) . ?
C6B C7B 1.38(3) . ?
C7B C8B 1.49(2) . ?
C8B C10B 1.35(3) . ?
C8B C9B 1.37(2) . ?
C10B C11B 1.35(3) . ?
C10B H10B 0.9300 . ?
C11B C12B 1.41(2) . ?
C11B H11B 0.9300 . ?
C12B H12B 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
O6 Er1 O3 85.47(14) . . ?
O6 Er1 O2 146.92(15) . . ?
O3 Er1 O2 112.21(14) . . ?
O6 Er1 O1 83.39(14) . . ?
O3 Er1 O1 76.38(14) . . ?
O2 Er1 O1 74.62(14) . . ?
O6 Er1 O5 73.88(15) . . ?
O3 Er1 O5 148.68(15) . . ?
O2 Er1 O5 77.55(15) . . ?
O1 Er1 O5 78.05(17) . . ?
O6 Er1 O4 139.27(14) . . ?
O3 Er1 O4 73.60(13) . . ?
O2 Er1 O4 73.78(13) . . ?
O1 Er1 O4 123.08(14) . . ?
O5 Er1 O4 136.66(13) . . ?
O6 Er1 N1B 105.7(3) . . ?
O3 Er1 N1B 144.3(3) . . ?
O2 Er1 N1B 76.7(3) . . ?
O1 Er1 N1B 137.6(4) . . ?
O5 Er1 N1B 65.8(3) . . ?
O4 Er1 N1B 76.4(3) . . ?
O6 Er1 N2B 71.7(4) . . ?
O3 Er1 N2B 85.4(4) . . ?
O2 Er1 N2B 134.8(4) . . ?
O1 Er1 N2B 150.1(4) . . ?
O5 Er1 N2B 109.2(4) . . ?
O4 Er1 N2B 72.2(4) . . ?
N1B Er1 N2B 67.2(5) . . ?
O6 Er1 N1A 103.5(2) . . ?
O3 Er1 N1A 132.4(2) . . ?
O2 Er1 N1A 85.3(2) . . ?
O1 Er1 N1A 150.3(3) . . ?
O5 Er1 N1A 76.3(3) . . ?
O4 Er1 N1A 69.6(2) . . ?
N1B Er1 N1A 12.6(3) . . ?
N2B Er1 N1A 55.4(4) . . ?
O6 Er1 N2A 72.7(3) . . ?
O3 Er1 N2A 77.6(3) . . ?
O2 Er1 N2A 136.7(3) . . ?
O1 Er1 N2A 145.8(3) . . ?
O5 Er1 N2A 116.6(3) . . ?
O4 Er1 N2A 68.9(3) . . ?
N1B Er1 N2A 73.8(4) . . ?
N2B Er1 N2A 7.9(5) . . ?
N1A Er1 N2A 61.7(3) . . ?
F3 C13 F2 106.0(8) . . ?
F3 C13 F1 109.7(8) . . ?
F2 C13 F1 103.8(7) . . ?
F3 C13 C14 115.1(7) . . ?
F2 C13 C14 111.3(7) . . ?
F1 C13 C14 110.2(7) . . ?
O3 C14 C15 129.3(5) . . ?
O3 C14 C13 112.5(6) . . ?
C15 C14 C13 118.2(6) . . ?
C14 C15 C16 122.9(6) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
O4 C16 C15 122.1(5) . . ?
O4 C16 C17 117.5(5) . . ?
C15 C16 C17 120.3(6) . . ?
C18 C17 C16 111.2(6) . . ?
C18 C17 C19 109.0(7) . . ?
C16 C17 C19 108.6(6) . . ?
C18 C17 C20 109.8(7) . . ?
C16 C17 C20 111.7(5) . . ?
C19 C17 C20 106.6(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 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
F7 C21 F9 106.6(11) . . ?
F7 C21 F8 104.7(9) . . ?
F9 C21 F8 102.9(12) . . ?
F7 C21 C22 114.1(9) . . ?
F9 C21 C22 115.1(9) . . ?
F8 C21 C22 112.2(11) . . ?
O1 C22 C23 129.1(6) . . ?
O1 C22 C21 111.7(7) . . ?
C23 C22 C21 119.2(7) . . ?
C22 C23 C24 123.2(6) . . ?
C22 C23 H23 118.4 . . ?
C24 C23 H23 118.4 . . ?
O2 C24 C23 122.0(6) . . ?
O2 C24 C25 118.0(6) . . ?
C23 C24 C25 120.0(6) . . ?
C26 C25 C27 111.5(8) . . ?
C26 C25 C28 111.5(8) . . ?
C27 C25 C28 105.3(7) . . ?
C26 C25 C24 108.7(7) . . ?
C27 C25 C24 109.8(6) . . ?
C28 C25 C24 110.0(6) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
F6 C29 F5 106.0(8) . . ?
F6 C29 F4 106.1(8) . . ?
F5 C29 F4 101.1(7) . . ?
F6 C29 C30 117.8(7) . . ?
F5 C29 C30 112.7(8) . . ?
F4 C29 C30 111.6(7) . . ?
O6 C30 C31 128.5(6) . . ?
O6 C30 C29 115.1(6) . . ?
C31 C30 C29 116.4(7) . . ?
C30 C31 C32 123.9(6) . . ?
C30 C31 H31 118.0 . . ?
C32 C31 H31 118.0 . . ?
O5 C32 C31 122.5(7) . . ?
O5 C32 C33 116.5(7) . . ?
C31 C32 C33 120.9(7) . . ?
C34 C33 C35 111.2(14) . . ?
C34 C33 C32 109.5(10) . . ?
C35 C33 C32 112.6(7) . . ?
C34 C33 C36 109.2(11) . . ?
C35 C33 C36 108.4(12) . . ?
C32 C33 C36 105.8(11) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C22 O1 Er1 130.4(4) . . ?
C24 O2 Er1 137.4(4) . . ?
C14 O3 Er1 133.3(4) . . ?
C16 O4 Er1 137.9(3) . . ?
C32 O5 Er1 137.2(4) . . ?
C30 O6 Er1 133.6(4) . . ?
C1A N1A C5A 118.7(12) . . ?
C1A N1A Er1 121.3(9) . . ?
C5A N1A Er1 119.7(7) . . ?
C12A N2A C9A 119.6(12) . . ?
C12A N2A Er1 118.1(7) . . ?
C9A N2A Er1 122.2(10) . . ?
O8A N3A O7A 121.5(12) . . ?
O8A N3A C6A 112.5(11) . . ?
O7A N3A C6A 122.5(11) . . ?
N1A C1A C2A 127.7(13) . . ?
N1A C1A H1A 116.2 . . ?
C2A C1A H1A 116.2 . . ?
C1A C2A C3A 113.7(13) . . ?
C1A C2A H2A 123.1 . . ?
C3A C2A H2A 123.1 . . ?
C4A C3A C2A 119.2(14) . . ?
C4A C3A H3A 120.4 . . ?
C2A C3A H3A 120.4 . . ?
C6A C4A C3A 123.8(13) . . ?
C6A C4A C5A 115.7(13) . . ?
C3A C4A C5A 120.5(13) . . ?
N1A C5A C9A 118.2(9) . . ?
N1A C5A C4A 120.2(12) . . ?
C9A C5A C4A 121.6(10) . . ?
C4A C6A C7A 125.8(12) . . ?
C4A C6A N3A 122.2(14) . . ?
C7A C6A N3A 111.0(12) . . ?
C8A C7A C6A 118.0(13) . . ?
C10A C8A C7A 123.5(14) . . ?
C10A C8A C9A 117.4(12) . . ?
C7A C8A C9A 119.0(15) . . ?
N2A C9A C5A 117.7(11) . . ?
N2A C9A C8A 123.0(12) . . ?
C5A C9A C8A 119.2(10) . . ?
C8A C10A C11A 120.5(13) . . ?
C8A C10A H10A 119.8 . . ?
C11A C10A H10A 119.8 . . ?
C10A C11A C12A 117.5(13) . . ?
C10A C11A H11A 121.3 . . ?
C12A C11A H11A 121.3 . . ?
N2A C12A C11A 120.5(10) . . ?
N2A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C5B N1B C1B 118.6(13) . . ?
C5B N1B Er1 117.9(10) . . ?
C1B N1B Er1 122.4(10) . . ?
C12B N2B C9B 116.4(15) . . ?
C12B N2B Er1 123.9(12) . . ?
C9B N2B Er1 115.7(11) . . ?
O8B N3B O7B 135.8(17) . . ?
O8B N3B C7B 112.3(16) . . ?
O7B N3B C7B 111.8(15) . . ?
N1B C1B C2B 120.5(16) . . ?
N1B C1B H1B 119.8 . . ?
C2B C1B H1B 119.8 . . ?
C3B C2B C1B 114.5(19) . . ?
C3B C2B H2B 122.7 . . ?
C1B C2B H2B 122.7 . . ?
C4B C3B C2B 129(2) . . ?
C4B C3B H3B 115.3 . . ?
C2B C3B H3B 115.3 . . ?
C3B C4B C6B 128(2) . . ?
C3B C4B C5B 113.6(19) . . ?
C6B C4B C5B 118.4(19) . . ?
N1B C5B C9B 120.6(13) . . ?
N1B C5B C4B 123.2(14) . . ?
C9B C5B C4B 116.3(16) . . ?
C4B C6B C7B 126(2) . . ?
C6B C7B N3B 120.4(17) . . ?
C6B C7B C8B 115.5(15) . . ?
N3B C7B C8B 124.0(17) . . ?
C10B C8B C9B 119.5(17) . . ?
C10B C8B C7B 121.9(15) . . ?
C9B C8B C7B 118.6(16) . . ?
C8B C9B C5B 124.9(17) . . ?
C8B C9B N2B 119.8(17) . . ?
C5B C9B N2B 115.3(13) . . ?
C8B C10B C11B 125(2) . . ?
C8B C10B H10B 117.7 . . ?
C11B C10B H10B 117.7 . . ?
C10B C11B C12B 115(2) . . ?
C10B C11B H11B 122.6 . . ?
C12B C11B H11B 122.6 . . ?
N2B C12B C11B 123(2) . . ?
N2B C12B H12B 118.4 . . ?
C11B C12B H12B 118.4 . . ?
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.661
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.084



data_jmg
_database_code_depnum_ccdc_archive 'CCDC 909020'
#TrackingRef 'jmgertdh3bipy_boa.cif'
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
tris(1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedionate)
mono(bipyridine)erbium(III)
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H38 Er F9 N2 O6'
_chemical_formula_sum            'C34 H38 Er F9 N2 O6'
_chemical_formula_weight         908.92
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
_cell_length_a                   9.6862(5)
_cell_length_b                   12.0313(6)
_cell_length_c                   18.1634(10)
_cell_angle_alpha                100.086(3)
_cell_angle_beta                 103.810(3)
_cell_angle_gamma                101.682(3)
_cell_volume                     1956.59(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8087
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      24.20
_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             906
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2000)'
_exptl_absorpt_correction_T_min  0.302
_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       '\f and \w'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            19836
_diffrn_reflns_av_R_equivalents  0.0726
_diffrn_reflns_av_sigmaI/netI    0.0705
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         25.94
_reflns_number_total             7513
_reflns_number_gt                5907
_reflns_threshold_expression     I>2\s(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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0632P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/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         7513
_refine_ls_number_parameters     477
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0640
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1203
_refine_ls_wR_factor_gt          0.1061
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_restrained_S_all      1.024
_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 0.44681(2) 0.463843(18) 0.241632(13) 0.04537(9) Uani 1 1 d . . .
N1 N 0.6846(5) 0.4762(4) 0.2066(3) 0.0541(11) Uani 1 1 d . . .
N2 N 0.4791(5) 0.5685(4) 0.1344(3) 0.0507(11) Uani 1 1 d . . .
C1 C 0.7842(7) 0.4289(5) 0.2429(4) 0.0725(18) Uani 1 1 d . . .
H1 H 0.7619 0.3894 0.2800 0.087 Uiso 1 1 calc R . .
C2 C 0.9196(7) 0.4345(6) 0.2294(5) 0.082(2) Uani 1 1 d . . .
H2 H 0.9873 0.4015 0.2574 0.098 Uiso 1 1 calc R . .
C3 C 0.9502(7) 0.4884(7) 0.1749(5) 0.085(2) Uani 1 1 d . . .
H3 H 1.0387 0.4911 0.1629 0.102 Uiso 1 1 calc R . .
C4 C 0.8488(7) 0.5405(6) 0.1363(4) 0.0787(19) Uani 1 1 d . . .
H4 H 0.8706 0.5806 0.0995 0.094 Uiso 1 1 calc R . .
C5 C 0.7168(6) 0.5329(5) 0.1525(3) 0.0529(13) Uani 1 1 d . . .
C6 C 0.6024(6) 0.5842(4) 0.1131(3) 0.0524(13) Uani 1 1 d . . .
C7 C 0.6207(8) 0.6432(6) 0.0562(4) 0.0745(18) Uani 1 1 d . . .
H7 H 0.7082 0.6543 0.0424 0.089 Uiso 1 1 calc R . .
C8 C 0.5081(8) 0.6853(6) 0.0202(4) 0.081(2) Uani 1 1 d . . .
H8 H 0.5192 0.7251 -0.0184 0.097 Uiso 1 1 calc R . .
C9 C 0.3808(8) 0.6696(5) 0.0401(4) 0.0722(18) Uani 1 1 d . . .
H9 H 0.3032 0.6970 0.0155 0.087 Uiso 1 1 calc R . .
C10 C 0.3705(7) 0.6111(5) 0.0987(3) 0.0602(15) Uani 1 1 d . . .
H10 H 0.2845 0.6009 0.1139 0.072 Uiso 1 1 calc R . .
O1 O 0.2710(4) 0.3615(3) 0.2872(2) 0.0598(10) Uani 1 1 d . . .
O2 O 0.5704(4) 0.4229(3) 0.3546(2) 0.0572(10) Uani 1 1 d . . .
F1 F 0.0516(6) 0.1691(6) 0.2521(3) 0.162(3) Uani 1 1 d . . .
F2 F 0.0504(6) 0.2644(6) 0.3551(4) 0.157(2) Uani 1 1 d . . .
F3 F 0.1394(6) 0.1225(5) 0.3565(4) 0.163(3) Uani 1 1 d . . .
C11 C 0.1316(9) 0.2079(7) 0.3211(5) 0.086(2) Uani 1 1 d . . .
C12 C 0.2800(7) 0.2903(5) 0.3298(4) 0.0604(15) Uani 1 1 d . . .
C13 C 0.4010(7) 0.2792(5) 0.3816(4) 0.0649(16) Uani 1 1 d . . .
H13 H 0.3895 0.2216 0.4094 0.078 Uiso 1 1 calc R . .
C14 C 0.5424(7) 0.3514(5) 0.3949(3) 0.0576(14) Uani 1 1 d . . .
C15 C 0.6680(7) 0.3489(6) 0.4639(4) 0.0702(17) Uani 1 1 d . . .
C16 C 0.6493(13) 0.4187(10) 0.5352(5) 0.166(5) Uani 1 1 d . . .
H16A H 0.7194 0.4118 0.5804 0.248 Uiso 1 1 calc R . .
H16B H 0.5516 0.3903 0.5386 0.248 Uiso 1 1 calc R . .
H16C H 0.6650 0.4992 0.5327 0.248 Uiso 1 1 calc R . .
C17 C 0.6615(12) 0.2246(8) 0.4744(6) 0.155(5) Uani 1 1 d . . .
H17A H 0.6359 0.1717 0.4242 0.233 Uiso 1 1 calc R . .
H17B H 0.5888 0.2024 0.5006 0.233 Uiso 1 1 calc R . .
H17C H 0.7558 0.2217 0.5050 0.233 Uiso 1 1 calc R . .
C18 C 0.8112(11) 0.3922(14) 0.4522(7) 0.227(8) Uani 1 1 d . . .
H18A H 0.8164 0.3467 0.4044 0.340 Uiso 1 1 calc R . .
H18B H 0.8872 0.3858 0.4950 0.340 Uiso 1 1 calc R . .
H18C H 0.8242 0.4725 0.4496 0.340 Uiso 1 1 calc R . .
O3 O 0.3162(4) 0.5993(3) 0.2596(2) 0.0535(9) Uani 1 1 d . . .
O4 O 0.6150(4) 0.6365(3) 0.3142(2) 0.0575(10) Uani 1 1 d . . .
F4 F 0.1514(5) 0.7523(4) 0.2084(3) 0.1058(15) Uani 1 1 d . . .
F5 F 0.1243(4) 0.7066(4) 0.3133(3) 0.1019(14) Uani 1 1 d . . .
F6 F 0.2560(5) 0.8742(4) 0.3184(4) 0.132(2) Uani 1 1 d . . .
C19 C 0.2202(8) 0.7610(6) 0.2824(5) 0.080(2) Uani 1 1 d . . .
C20 C 0.3536(6) 0.7093(5) 0.2888(3) 0.0554(14) Uani 1 1 d . . .
C21 C 0.4898(6) 0.7799(5) 0.3237(4) 0.0615(15) Uani 1 1 d . . .
H21 H 0.4992 0.8594 0.3403 0.074 Uiso 1 1 calc R . .
C22 C 0.6184(6) 0.7400(4) 0.3364(3) 0.0526(13) Uani 1 1 d . . .
C23 C 0.7696(7) 0.8241(5) 0.3745(5) 0.078(2) Uani 1 1 d . . .
C24 C 0.8296(10) 0.8519(8) 0.3064(7) 0.147(4) Uani 1 1 d . . .
H24A H 0.8256 0.7804 0.2719 0.221 Uiso 1 1 calc R . .
H24B H 0.9296 0.8980 0.3267 0.221 Uiso 1 1 calc R . .
H24C H 0.7708 0.8947 0.2783 0.221 Uiso 1 1 calc R . .
C26 C 0.8725(9) 0.7638(8) 0.4199(7) 0.135(4) Uani 1 1 d . . .
H26A H 0.8851 0.6997 0.3846 0.202 Uiso 1 1 calc R . .
H26B H 0.8313 0.7352 0.4581 0.202 Uiso 1 1 calc R . .
H26C H 0.9662 0.8184 0.4455 0.202 Uiso 1 1 calc R . .
C25 C 0.7673(11) 0.9358(8) 0.4245(8) 0.195(7) Uani 1 1 d . . .
H25A H 0.8608 0.9912 0.4365 0.292 Uiso 1 1 calc R . .
H25B H 0.7483 0.9217 0.4720 0.292 Uiso 1 1 calc R . .
H25C H 0.6914 0.9664 0.3972 0.292 Uiso 1 1 calc R . .
O5 O 0.4705(4) 0.2778(3) 0.1999(2) 0.0593(10) Uani 1 1 d . . .
O6 O 0.2497(4) 0.3737(3) 0.1312(2) 0.0598(10) Uani 1 1 d . . .
C27 C 0.0449(8) 0.2425(7) 0.0390(4) 0.087(2) Uani 1 1 d . . .
C28 C 0.1971(7) 0.2669(6) 0.0969(3) 0.0624(16) Uani 1 1 d . . .
C29 C 0.2549(8) 0.1746(5) 0.1039(4) 0.0733(19) Uani 1 1 d . . .
H29 H 0.2005 0.1013 0.0734 0.088 Uiso 1 1 calc R . .
C30 C 0.3926(7) 0.1840(5) 0.1550(4) 0.0621(16) Uani 1 1 d . . .
C31 C 0.4569(10) 0.0776(5) 0.1579(4) 0.089(2) Uani 1 1 d . . .
C32 C 0.3553(15) -0.0285(9) 0.1198(13) 0.338(15) Uani 1 1 d . . .
H32A H 0.2990 -0.0541 0.1534 0.507 Uiso 1 1 d R . .
H32B H 0.4068 -0.0854 0.1057 0.507 Uiso 1 1 d R . .
H32C H 0.2904 -0.0193 0.0735 0.507 Uiso 1 1 d R . .
C33 C 0.5745(19) 0.0920(12) 0.1172(10) 0.269(7) Uani 1 1 d . . .
H33A H 0.6144 0.0251 0.1150 0.403 Uiso 1 1 calc R . .
H33B H 0.6512 0.1610 0.1452 0.403 Uiso 1 1 calc R . .
H33C H 0.5332 0.0991 0.0651 0.403 Uiso 1 1 calc R . .
C34 C 0.5354(18) 0.0818(10) 0.2376(7) 0.249(9) Uani 1 1 d . . .
H34A H 0.4685 0.0434 0.2622 0.374 Uiso 1 1 calc R . .
H34B H 0.5767 0.1617 0.2659 0.374 Uiso 1 1 calc R . .
H34C H 0.6128 0.0430 0.2374 0.374 Uiso 1 1 calc R . .
F9 F 0.0192(7) 0.1609(7) -0.0207(4) 0.211(4) Uani 1 1 d . . .
F8 F -0.0607(5) 0.2229(7) 0.0697(4) 0.160(3) Uani 1 1 d . . .
F7 F 0.0231(6) 0.3320(6) 0.0096(3) 0.148(2) Uani 1 1 d . . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Er1 0.04545(14) 0.03607(13) 0.05157(14) 0.00670(9) 0.00941(10) 0.01203(9)
N1 0.050(2) 0.042(2) 0.070(3) 0.011(2) 0.013(2) 0.016(2)
N2 0.051(3) 0.044(2) 0.051(2) 0.0068(19) 0.010(2) 0.010(2)
C1 0.064(4) 0.065(4) 0.097(5) 0.030(3) 0.019(4) 0.029(3)
C2 0.058(4) 0.075(4) 0.118(6) 0.026(4) 0.021(4) 0.030(3)
C3 0.045(3) 0.100(5) 0.104(6) 0.009(5) 0.023(4) 0.017(4)
C4 0.056(4) 0.093(5) 0.087(5) 0.020(4) 0.028(4) 0.011(3)
C5 0.047(3) 0.049(3) 0.056(3) 0.002(2) 0.013(3) 0.008(2)
C6 0.057(3) 0.042(3) 0.049(3) 0.000(2) 0.013(3) 0.005(2)
C7 0.074(4) 0.077(4) 0.084(4) 0.031(4) 0.037(4) 0.018(3)
C8 0.096(5) 0.084(5) 0.082(4) 0.046(4) 0.033(4) 0.033(4)
C9 0.089(5) 0.056(3) 0.071(4) 0.020(3) 0.010(4) 0.028(3)
C10 0.060(3) 0.060(3) 0.058(3) 0.010(3) 0.007(3) 0.023(3)
O1 0.055(2) 0.060(2) 0.069(2) 0.0254(19) 0.0185(19) 0.0149(18)
O2 0.054(2) 0.052(2) 0.058(2) 0.0105(18) 0.0053(19) 0.0130(18)
F1 0.123(4) 0.177(5) 0.113(4) 0.027(4) 0.000(4) -0.075(4)
F2 0.112(4) 0.166(5) 0.227(7) 0.060(5) 0.105(5) 0.029(4)
F3 0.104(4) 0.121(4) 0.265(7) 0.124(5) 0.026(4) -0.004(3)
C11 0.075(5) 0.086(5) 0.089(5) 0.036(4) 0.014(4) 0.000(4)
C12 0.069(4) 0.049(3) 0.070(4) 0.015(3) 0.030(3) 0.014(3)
C13 0.069(4) 0.058(3) 0.069(4) 0.025(3) 0.013(3) 0.017(3)
C14 0.073(4) 0.049(3) 0.054(3) 0.011(3) 0.014(3) 0.030(3)
C15 0.070(4) 0.078(4) 0.060(4) 0.019(3) 0.005(3) 0.028(3)
C16 0.195(10) 0.215(11) 0.060(5) -0.033(6) -0.034(6) 0.134(9)
C17 0.182(10) 0.113(7) 0.142(8) 0.030(6) -0.043(8) 0.079(7)
C18 0.073(6) 0.46(2) 0.164(10) 0.196(13) -0.002(6) 0.042(10)
O3 0.051(2) 0.0429(19) 0.061(2) 0.0064(16) 0.0074(18) 0.0151(16)
O4 0.049(2) 0.0350(18) 0.075(3) -0.0028(17) 0.0034(19) 0.0120(16)
F4 0.084(3) 0.106(3) 0.135(4) 0.052(3) 0.008(3) 0.048(2)
F5 0.073(2) 0.113(3) 0.135(4) 0.021(3) 0.048(3) 0.044(2)
F6 0.102(3) 0.068(3) 0.210(6) -0.011(3) 0.020(4) 0.053(2)
C19 0.065(4) 0.056(4) 0.117(6) 0.010(4) 0.015(4) 0.029(3)
C20 0.052(3) 0.052(3) 0.069(4) 0.015(3) 0.020(3) 0.023(3)
C21 0.061(3) 0.038(3) 0.082(4) 0.007(3) 0.017(3) 0.016(3)
C22 0.052(3) 0.041(3) 0.061(3) 0.009(2) 0.013(3) 0.009(2)
C23 0.057(4) 0.047(3) 0.108(6) -0.004(3) 0.002(4) 0.005(3)
C24 0.087(6) 0.115(7) 0.226(13) 0.050(8) 0.051(8) -0.021(6)
C26 0.082(6) 0.085(6) 0.174(10) -0.005(6) -0.046(6) 0.012(5)
C25 0.094(7) 0.095(6) 0.294(16) -0.109(8) -0.024(8) 0.027(5)
O5 0.066(2) 0.042(2) 0.063(2) 0.0028(17) 0.011(2) 0.0170(18)
O6 0.053(2) 0.058(2) 0.057(2) 0.0075(18) 0.0030(19) 0.0084(18)
C27 0.064(4) 0.097(6) 0.069(5) 0.002(4) -0.005(4) -0.006(4)
C28 0.055(3) 0.073(4) 0.048(3) 0.004(3) 0.012(3) 0.003(3)
C29 0.079(4) 0.050(3) 0.069(4) -0.006(3) 0.012(4) -0.004(3)
C30 0.083(4) 0.042(3) 0.059(3) 0.001(3) 0.029(3) 0.009(3)
C31 0.149(7) 0.045(3) 0.081(5) 0.005(3) 0.041(5) 0.040(4)
C32 0.181(13) 0.055(6) 0.61(4) -0.017(12) -0.135(18) 0.036(7)
C33 0.419(18) 0.246(14) 0.381(19) 0.202(13) 0.312(16) 0.268(13)
C34 0.45(2) 0.142(9) 0.140(10) 0.005(8) -0.025(14) 0.205(13)
F9 0.132(5) 0.231(7) 0.157(6) -0.109(5) -0.074(4) 0.066(5)
F8 0.059(3) 0.265(8) 0.143(5) 0.076(5) 0.019(3) -0.002(4)
F7 0.092(3) 0.188(6) 0.129(4) 0.072(4) -0.031(3) -0.001(4)
_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 O3 2.282(4) . ?
Er1 O1 2.298(4) . ?
Er1 O2 2.304(4) . ?
Er1 O5 2.309(4) . ?
Er1 O4 2.314(3) . ?
Er1 O6 2.327(4) . ?
Er1 N1 2.515(4) . ?
Er1 N2 2.542(4) . ?
N1 C1 1.319(7) . ?
N1 C5 1.350(7) . ?
N2 C6 1.329(7) . ?
N2 C10 1.341(7) . ?
C1 C2 1.382(9) . ?
C1 H1 0.9300 . ?
C2 C3 1.332(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.387(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.368(8) . ?
C4 H4 0.9300 . ?
C5 C6 1.475(8) . ?
C6 C7 1.378(8) . ?
C7 C8 1.369(9) . ?
C7 H7 0.9300 . ?
C8 C9 1.352(10) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
O1 C12 1.253(7) . ?
O2 C14 1.253(6) . ?
F1 C11 1.254(8) . ?
F2 C11 1.328(10) . ?
F3 C11 1.309(8) . ?
C11 C12 1.527(9) . ?
C12 C13 1.363(8) . ?
C13 C14 1.405(8) . ?
C13 H13 0.9300 . ?
C14 C15 1.534(8) . ?
C15 C18 1.459(12) . ?
C15 C16 1.485(11) . ?
C15 C17 1.531(10) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
O3 C20 1.278(6) . ?
O4 C22 1.231(6) . ?
F4 C19 1.326(9) . ?
F5 C19 1.319(8) . ?
F6 C19 1.338(8) . ?
C19 C20 1.533(8) . ?
C20 C21 1.350(8) . ?
C21 C22 1.406(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.523(8) . ?
C23 C25 1.492(10) . ?
C23 C26 1.520(11) . ?
C23 C24 1.545(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
O5 C30 1.244(6) . ?
O6 C28 1.266(7) . ?
C27 F9 1.265(9) . ?
C27 F8 1.278(9) . ?
C27 F7 1.316(9) . ?
C27 C28 1.530(9) . ?
C28 C29 1.352(9) . ?
C29 C30 1.401(9) . ?
C29 H29 0.9300 . ?
C30 C31 1.536(9) . ?
C31 C32 1.391(13) . ?
C31 C34 1.452(13) . ?
C31 C33 1.497(15) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
O3 Er1 O1 80.30(13) . . ?
O3 Er1 O2 114.72(13) . . ?
O1 Er1 O2 73.49(13) . . ?
O3 Er1 O5 153.98(14) . . ?
O1 Er1 O5 80.99(14) . . ?
O2 Er1 O5 76.62(13) . . ?
O3 Er1 O4 73.19(12) . . ?
O1 Er1 O4 123.34(14) . . ?
O2 Er1 O4 73.85(13) . . ?
O5 Er1 O4 132.64(14) . . ?
O3 Er1 O6 84.35(13) . . ?
O1 Er1 O6 75.22(14) . . ?
O2 Er1 O6 139.39(13) . . ?
O5 Er1 O6 73.48(14) . . ?
O4 Er1 O6 146.41(14) . . ?
O3 Er1 N1 131.46(13) . . ?
O1 Er1 N1 147.59(14) . . ?
O2 Er1 N1 84.87(14) . . ?
O5 Er1 N1 70.53(14) . . ?
O4 Er1 N1 70.69(14) . . ?
O6 Er1 N1 109.73(14) . . ?
O3 Er1 N2 78.98(14) . . ?
O1 Er1 N2 142.52(14) . . ?
O2 Er1 N2 143.90(14) . . ?
O5 Er1 N2 106.03(14) . . ?
O4 Er1 N2 79.33(14) . . ?
O6 Er1 N2 71.96(13) . . ?
N1 Er1 N2 63.44(14) . . ?
C1 N1 C5 117.9(5) . . ?
C1 N1 Er1 119.9(4) . . ?
C5 N1 Er1 122.1(4) . . ?
C6 N2 C10 118.4(5) . . ?
C6 N2 Er1 121.8(4) . . ?
C10 N2 Er1 119.8(4) . . ?
N1 C1 C2 124.0(7) . . ?
N1 C1 H1 118.0 . . ?
C2 C1 H1 118.0 . . ?
C3 C2 C1 118.1(7) . . ?
C3 C2 H2 121.0 . . ?
C1 C2 H2 121.0 . . ?
C2 C3 C4 119.4(7) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.9(7) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
N1 C5 C4 120.6(6) . . ?
N1 C5 C6 116.2(5) . . ?
C4 C5 C6 123.2(6) . . ?
N2 C6 C7 121.7(6) . . ?
N2 C6 C5 116.3(5) . . ?
C7 C6 C5 122.0(6) . . ?
C8 C7 C6 118.9(6) . . ?
C8 C7 H7 120.5 . . ?
C6 C7 H7 120.5 . . ?
C9 C8 C7 120.7(6) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 117.4(6) . . ?
C8 C9 H9 121.3 . . ?
C10 C9 H9 121.3 . . ?
N2 C10 C9 122.9(6) . . ?
N2 C10 H10 118.6 . . ?
C9 C10 H10 118.6 . . ?
C12 O1 Er1 130.2(4) . . ?
C14 O2 Er1 136.0(4) . . ?
F1 C11 F3 110.3(7) . . ?
F1 C11 F2 102.8(8) . . ?
F3 C11 F2 103.0(7) . . ?
F1 C11 C12 114.5(6) . . ?
F3 C11 C12 114.5(6) . . ?
F2 C11 C12 110.4(6) . . ?
O1 C12 C13 129.0(6) . . ?
O1 C12 C11 113.0(6) . . ?
C13 C12 C11 118.0(6) . . ?
C12 C13 C14 122.7(5) . . ?
C12 C13 H13 118.7 . . ?
C14 C13 H13 118.7 . . ?
O2 C14 C13 122.8(5) . . ?
O2 C14 C15 117.4(5) . . ?
C13 C14 C15 119.7(5) . . ?
C18 C15 C16 112.5(9) . . ?
C18 C15 C17 106.1(8) . . ?
C16 C15 C17 108.0(8) . . ?
C18 C15 C14 111.4(6) . . ?
C16 C15 C14 107.1(6) . . ?
C17 C15 C14 111.7(6) . . ?
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 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 O3 Er1 133.2(3) . . ?
C22 O4 Er1 138.9(4) . . ?
F5 C19 F4 107.6(6) . . ?
F5 C19 F6 106.6(7) . . ?
F4 C19 F6 106.8(6) . . ?
F5 C19 C20 111.6(6) . . ?
F4 C19 C20 110.8(6) . . ?
F6 C19 C20 113.1(6) . . ?
O3 C20 C21 128.5(5) . . ?
O3 C20 C19 112.1(5) . . ?
C21 C20 C19 119.3(5) . . ?
C20 C21 C22 123.7(5) . . ?
C20 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
O4 C22 C21 121.8(5) . . ?
O4 C22 C23 116.7(5) . . ?
C21 C22 C23 121.4(5) . . ?
C25 C23 C26 111.0(8) . . ?
C25 C23 C22 114.0(6) . . ?
C26 C23 C22 110.1(6) . . ?
C25 C23 C24 108.7(8) . . ?
C26 C23 C24 107.1(8) . . ?
C22 C23 C24 105.5(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C30 O5 Er1 137.6(4) . . ?
C28 O6 Er1 130.4(4) . . ?
F9 C27 F8 108.5(7) . . ?
F9 C27 F7 103.4(8) . . ?
F8 C27 F7 102.1(8) . . ?
F9 C27 C28 114.6(8) . . ?
F8 C27 C28 113.6(6) . . ?
F7 C27 C28 113.3(6) . . ?
O6 C28 C29 129.9(6) . . ?
O6 C28 C27 112.9(6) . . ?
C29 C28 C27 117.1(6) . . ?
C28 C29 C30 123.3(6) . . ?
C28 C29 H29 118.4 . . ?
C30 C29 H29 118.4 . . ?
O5 C30 C29 122.7(6) . . ?
O5 C30 C31 116.0(6) . . ?
C29 C30 C31 121.4(6) . . ?
C32 C31 C34 113.7(11) . . ?
C32 C31 C33 107.6(12) . . ?
C34 C31 C33 104.2(11) . . ?
C32 C31 C30 113.8(8) . . ?
C34 C31 C30 110.4(6) . . ?
C33 C31 C30 106.4(7) . . ?
C31 C32 H32A 110.0 . . ?
C31 C32 H32B 109.0 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.4 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
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
O3 Er1 N1 C1 137.1(4) . . . . ?
O1 Er1 N1 C1 -29.3(6) . . . . ?
O2 Er1 N1 C1 18.4(4) . . . . ?
O5 Er1 N1 C1 -59.2(4) . . . . ?
O4 Er1 N1 C1 93.0(5) . . . . ?
O6 Er1 N1 C1 -122.7(4) . . . . ?
N2 Er1 N1 C1 -179.5(5) . . . . ?
O3 Er1 N1 C5 -41.1(5) . . . . ?
O1 Er1 N1 C5 152.5(3) . . . . ?
O2 Er1 N1 C5 -159.8(4) . . . . ?
O5 Er1 N1 C5 122.5(4) . . . . ?
O4 Er1 N1 C5 -85.2(4) . . . . ?
O6 Er1 N1 C5 59.1(4) . . . . ?
N2 Er1 N1 C5 2.3(4) . . . . ?
O3 Er1 N2 C6 145.8(4) . . . . ?
O1 Er1 N2 C6 -156.6(3) . . . . ?
O2 Er1 N2 C6 28.7(5) . . . . ?
O5 Er1 N2 C6 -60.5(4) . . . . ?
O4 Er1 N2 C6 71.1(4) . . . . ?
O6 Er1 N2 C6 -126.6(4) . . . . ?
N1 Er1 N2 C6 -2.6(4) . . . . ?
O3 Er1 N2 C10 -33.2(4) . . . . ?
O1 Er1 N2 C10 24.4(5) . . . . ?
O2 Er1 N2 C10 -150.3(4) . . . . ?
O5 Er1 N2 C10 120.5(4) . . . . ?
O4 Er1 N2 C10 -107.9(4) . . . . ?
O6 Er1 N2 C10 54.4(4) . . . . ?
N1 Er1 N2 C10 178.5(4) . . . . ?
C5 N1 C1 C2 0.4(10) . . . . ?
Er1 N1 C1 C2 -177.9(5) . . . . ?
N1 C1 C2 C3 -1.7(11) . . . . ?
C1 C2 C3 C4 2.5(11) . . . . ?
C2 C3 C4 C5 -2.1(11) . . . . ?
C1 N1 C5 C4 0.1(8) . . . . ?
Er1 N1 C5 C4 178.3(4) . . . . ?
C1 N1 C5 C6 179.8(5) . . . . ?
Er1 N1 C5 C6 -2.0(6) . . . . ?
C3 C4 C5 N1 0.8(10) . . . . ?
C3 C4 C5 C6 -178.9(6) . . . . ?
C10 N2 C6 C7 0.5(8) . . . . ?
Er1 N2 C6 C7 -178.5(4) . . . . ?
C10 N2 C6 C5 -178.4(5) . . . . ?
Er1 N2 C6 C5 2.7(6) . . . . ?
N1 C5 C6 N2 -0.5(7) . . . . ?
C4 C5 C6 N2 179.3(5) . . . . ?
N1 C5 C6 C7 -179.3(5) . . . . ?
C4 C5 C6 C7 0.4(9) . . . . ?
N2 C6 C7 C8 -0.9(9) . . . . ?
C5 C6 C7 C8 177.9(6) . . . . ?
C6 C7 C8 C9 0.1(11) . . . . ?
C7 C8 C9 C10 0.9(10) . . . . ?
C6 N2 C10 C9 0.6(8) . . . . ?
Er1 N2 C10 C9 179.7(4) . . . . ?
C8 C9 C10 N2 -1.3(9) . . . . ?
O3 Er1 O1 C12 -144.8(5) . . . . ?
O2 Er1 O1 C12 -25.3(5) . . . . ?
O5 Er1 O1 C12 53.3(5) . . . . ?
O4 Er1 O1 C12 -82.4(5) . . . . ?
O6 Er1 O1 C12 128.5(5) . . . . ?
N1 Er1 O1 C12 24.9(6) . . . . ?
N2 Er1 O1 C12 158.0(4) . . . . ?
O3 Er1 O2 C14 90.2(5) . . . . ?
O1 Er1 O2 C14 19.5(5) . . . . ?
O5 Er1 O2 C14 -64.9(5) . . . . ?
O4 Er1 O2 C14 152.5(6) . . . . ?
O6 Er1 O2 C14 -21.5(6) . . . . ?
N1 Er1 O2 C14 -136.1(5) . . . . ?
N2 Er1 O2 C14 -163.9(5) . . . . ?
Er1 O1 C12 C13 23.6(10) . . . . ?
Er1 O1 C12 C11 -157.6(5) . . . . ?
F1 C11 C12 O1 42.4(10) . . . . ?
F3 C11 C12 O1 171.2(7) . . . . ?
F2 C11 C12 O1 -73.1(8) . . . . ?
F1 C11 C12 C13 -138.7(8) . . . . ?
F3 C11 C12 C13 -9.8(11) . . . . ?
F2 C11 C12 C13 105.9(8) . . . . ?
O1 C12 C13 C14 -0.4(11) . . . . ?
C11 C12 C13 C14 -179.2(6) . . . . ?
Er1 O2 C14 C13 -9.0(9) . . . . ?
Er1 O2 C14 C15 174.3(4) . . . . ?
C12 C13 C14 O2 -7.6(10) . . . . ?
C12 C13 C14 C15 169.1(6) . . . . ?
O2 C14 C15 C18 -24.7(11) . . . . ?
C13 C14 C15 C18 158.4(9) . . . . ?
O2 C14 C15 C16 98.7(8) . . . . ?
C13 C14 C15 C16 -78.1(9) . . . . ?
O2 C14 C15 C17 -143.2(7) . . . . ?
C13 C14 C15 C17 40.0(9) . . . . ?
O1 Er1 O3 C20 136.6(5) . . . . ?
O2 Er1 O3 C20 70.0(5) . . . . ?
O5 Er1 O3 C20 -178.8(4) . . . . ?
O4 Er1 O3 C20 7.3(5) . . . . ?
O6 Er1 O3 C20 -147.4(5) . . . . ?
N1 Er1 O3 C20 -36.0(6) . . . . ?
N2 Er1 O3 C20 -74.8(5) . . . . ?
O3 Er1 O4 C22 -8.6(6) . . . . ?
O1 Er1 O4 C22 -74.4(6) . . . . ?
O2 Er1 O4 C22 -131.4(6) . . . . ?
O5 Er1 O4 C22 175.1(5) . . . . ?
O6 Er1 O4 C22 41.6(7) . . . . ?
N1 Er1 O4 C22 138.4(6) . . . . ?
N2 Er1 O4 C22 73.0(6) . . . . ?
Er1 O3 C20 C21 -4.7(10) . . . . ?
Er1 O3 C20 C19 176.5(4) . . . . ?
F5 C19 C20 O3 54.5(8) . . . . ?
F4 C19 C20 O3 -65.4(7) . . . . ?
F6 C19 C20 O3 174.7(6) . . . . ?
F5 C19 C20 C21 -124.5(7) . . . . ?
F4 C19 C20 C21 115.7(7) . . . . ?
F6 C19 C20 C21 -4.3(10) . . . . ?
O3 C20 C21 C22 -2.4(11) . . . . ?
C19 C20 C21 C22 176.4(6) . . . . ?
Er1 O4 C22 C21 6.1(10) . . . . ?
Er1 O4 C22 C23 -170.8(5) . . . . ?
C20 C21 C22 O4 1.9(10) . . . . ?
C20 C21 C22 C23 178.6(7) . . . . ?
O4 C22 C23 C25 -159.3(8) . . . . ?
C21 C22 C23 C25 23.9(11) . . . . ?
O4 C22 C23 C26 -33.7(10) . . . . ?
C21 C22 C23 C26 149.4(7) . . . . ?
O4 C22 C23 C24 81.6(8) . . . . ?
C21 C22 C23 C24 -95.3(8) . . . . ?
O3 Er1 O5 C30 17.5(7) . . . . ?
O1 Er1 O5 C30 62.0(6) . . . . ?
O2 Er1 O5 C30 137.0(6) . . . . ?
O4 Er1 O5 C30 -170.4(5) . . . . ?
O6 Er1 O5 C30 -15.2(6) . . . . ?
N1 Er1 O5 C30 -133.7(6) . . . . ?
N2 Er1 O5 C30 -80.3(6) . . . . ?
O3 Er1 O6 C28 -150.0(5) . . . . ?
O1 Er1 O6 C28 -68.6(5) . . . . ?
O2 Er1 O6 C28 -28.0(6) . . . . ?
O5 Er1 O6 C28 16.2(5) . . . . ?
O4 Er1 O6 C28 162.4(4) . . . . ?
N1 Er1 O6 C28 77.8(5) . . . . ?
N2 Er1 O6 C28 129.8(5) . . . . ?
Er1 O6 C28 C29 -14.6(10) . . . . ?
Er1 O6 C28 C27 165.6(4) . . . . ?
F9 C27 C28 O6 146.5(8) . . . . ?
F8 C27 C28 O6 -87.8(8) . . . . ?
F7 C27 C28 O6 28.1(9) . . . . ?
F9 C27 C28 C29 -33.3(11) . . . . ?
F8 C27 C28 C29 92.3(9) . . . . ?
F7 C27 C28 C29 -151.7(7) . . . . ?
O6 C28 C29 C30 0.6(12) . . . . ?
C27 C28 C29 C30 -179.6(6) . . . . ?
Er1 O5 C30 C29 9.8(10) . . . . ?
Er1 O5 C30 C31 -170.7(4) . . . . ?
C28 C29 C30 O5 2.6(11) . . . . ?
C28 C29 C30 C31 -176.9(6) . . . . ?
O5 C30 C31 C32 167.1(13) . . . . ?
C29 C30 C31 C32 -13.4(15) . . . . ?
O5 C30 C31 C34 37.8(11) . . . . ?
C29 C30 C31 C34 -142.7(10) . . . . ?
O5 C30 C31 C33 -74.6(10) . . . . ?
C29 C30 C31 C33 104.9(10) . . . . ?
_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.526
_refine_diff_density_min         -1.649
_refine_diff_density_rms         0.108