# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (C) The Royal Society of Chemistry 2007


data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145

_publ_contact_author_name        'Zhen Zhen'
_publ_contact_author_address     
;
Laboratory of Organic Optoelectronic Functional Materials
Technical Institute of Physics and Chemistry, Chinese Academy of
Sciences
Beijing
100080
CHINA
;

_publ_contact_author_email       ZHENZ@MAIL.IPC.AC.CN

_publ_section_title              
;
Solution-processible erbium-ytterbium complex for
potential planar optical amplifier application
;
loop_
_publ_author_name
'Zhen Zhen'
'Cong Chen'
'Xinhou Liu'
'Limei Song'
'Daming Zhang'
# Attachment 'Er2_PBa_6_Phen_2.cif'

data_Er2(PBa)6(Phen)2
_database_code_depnum_ccdc_archive 'CCDC 651117'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C96 H106 Er2 N4 O12'
_chemical_formula_sum            'C96 H106 Er2 N4 O12'
_chemical_formula_weight         1842.37

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           orthorhombic
_symmetry_space_group_name_H-M   'P b c a'

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

_cell_length_a                   22.3238(11)
_cell_length_b                   10.0035(5)
_cell_length_c                   38.1841(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     8527.1(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    11624
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      25.0

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3768
_exptl_absorpt_coefficient_mu    2.019
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.6882
_exptl_absorpt_correction_T_max  0.9058
_exptl_absorpt_process_details   'numabs (Rigaku, 2005)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54987
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7479
_reflns_number_gt                6923
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'CrystalStructure 3.7.0'

_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^)+(0.0000P)^2^+29.6738P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7479
_refine_ls_number_parameters     518
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0509
_refine_ls_wR_factor_ref         0.0845
_refine_ls_wR_factor_gt          0.0826
_refine_ls_goodness_of_fit_ref   1.282
_refine_ls_restrained_S_all      1.282
_refine_ls_shift/su_max          0.004
_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 0.536984(9) 0.16299(2) 0.528881(5) 0.01504(7) Uani 1 1 d . . .
N1 N 0.60097(17) 0.3584(4) 0.50439(10) 0.0174(9) Uani 1 1 d . . .
N2 N 0.64204(18) 0.1784(4) 0.55195(10) 0.0201(10) Uani 1 1 d . . .
O1 O 0.53325(15) 0.1782(4) 0.59274(8) 0.0218(8) Uani 1 1 d . . .
O2 O 0.50264(14) 0.3478(4) 0.56047(8) 0.0205(8) Uani 1 1 d . . .
O3 O 0.44091(15) 0.1010(4) 0.54239(9) 0.0228(8) Uani 1 1 d . . .
O4 O 0.40802(15) -0.0867(4) 0.51724(8) 0.0221(8) Uani 1 1 d . . .
O5 O 0.54708(16) -0.0543(4) 0.54333(9) 0.0236(8) Uani 1 1 d . . .
O6 O 0.51699(15) -0.2431(4) 0.51755(9) 0.0231(8) Uani 1 1 d . . .
C1 C 0.5817(2) 0.4529(5) 0.48279(12) 0.0181(11) Uani 1 1 d . . .
H1 H 0.5402 0.4546 0.4773 0.022 Uiso 1 1 calc R . .
C2 C 0.6183(2) 0.5500(6) 0.46767(13) 0.0246(12) Uani 1 1 d . . .
H2 H 0.6015 0.6176 0.4532 0.030 Uiso 1 1 calc R . .
C3 C 0.6784(2) 0.5467(5) 0.47387(14) 0.0256(12) Uani 1 1 d . . .
H3 H 0.7042 0.6102 0.4632 0.031 Uiso 1 1 calc R . .
C4 C 0.7017(2) 0.4485(5) 0.49623(13) 0.0226(12) Uani 1 1 d . . .
C5 C 0.7644(2) 0.4380(6) 0.50449(14) 0.0255(13) Uani 1 1 d . . .
H5 H 0.7922 0.4949 0.4930 0.031 Uiso 1 1 calc R . .
C6 C 0.7845(2) 0.3500(6) 0.52799(14) 0.0268(12) Uani 1 1 d . . .
H6 H 0.8261 0.3456 0.5329 0.032 Uiso 1 1 calc R . .
C7 C 0.7441(2) 0.2620(6) 0.54591(13) 0.0241(12) Uani 1 1 d . . .
C8 C 0.7620(2) 0.1754(6) 0.57302(13) 0.0295(14) Uani 1 1 d . . .
H8 H 0.8026 0.1737 0.5804 0.035 Uiso 1 1 calc R . .
C9 C 0.7211(2) 0.0941(6) 0.58860(14) 0.0281(13) Uani 1 1 d . . .
H9 H 0.7326 0.0360 0.6071 0.034 Uiso 1 1 calc R . .
C10 C 0.6616(2) 0.0976(6) 0.57700(13) 0.0250(13) Uani 1 1 d . . .
H10 H 0.6336 0.0387 0.5877 0.030 Uiso 1 1 calc R . .
C11 C 0.6826(2) 0.2623(5) 0.53684(13) 0.0192(11) Uani 1 1 d . . .
C12 C 0.6610(2) 0.3574(5) 0.51178(12) 0.0165(11) Uani 1 1 d . . .
C13 C 0.5077(2) 0.2907(5) 0.59016(13) 0.0189(12) Uani 1 1 d . . .
C14 C 0.4828(2) 0.3569(5) 0.62208(13) 0.0212(12) Uani 1 1 d . . .
C15 C 0.4904(2) 0.2985(6) 0.65473(13) 0.0260(13) Uani 1 1 d . . .
H15 H 0.5107 0.2153 0.6567 0.031 Uiso 1 1 calc R . .
C16 C 0.4687(3) 0.3613(6) 0.68451(14) 0.0308(14) Uani 1 1 d . . .
H16 H 0.4749 0.3211 0.7068 0.037 Uiso 1 1 calc R . .
C17 C 0.4380(3) 0.4816(6) 0.68249(14) 0.0289(14) Uani 1 1 d . . .
C18 C 0.4300(2) 0.5384(6) 0.64974(15) 0.0299(14) Uani 1 1 d . . .
H18 H 0.4086 0.6203 0.6478 0.036 Uiso 1 1 calc R . .
C19 C 0.4524(2) 0.4782(6) 0.61966(14) 0.0246(12) Uani 1 1 d . . .
H19 H 0.4470 0.5196 0.5975 0.030 Uiso 1 1 calc R . .
C20 C 0.4168(3) 0.5497(6) 0.71574(15) 0.0380(16) Uani 1 1 d . . .
H20A H 0.4029 0.4808 0.7325 0.046 Uiso 1 1 calc R . .
H20B H 0.3822 0.6078 0.7101 0.046 Uiso 1 1 calc R . .
C21 C 0.4654(3) 0.6339(6) 0.73313(14) 0.0382(16) Uani 1 1 d . . .
H21A H 0.4502 0.6664 0.7560 0.046 Uiso 1 1 calc R . .
H21B H 0.5005 0.5762 0.7379 0.046 Uiso 1 1 calc R . .
C22 C 0.4858(3) 0.7537(7) 0.71157(15) 0.0358(15) Uani 1 1 d . . .
H22A H 0.5206 0.7955 0.7234 0.043 Uiso 1 1 calc R . .
H22B H 0.4996 0.7216 0.6884 0.043 Uiso 1 1 calc R . .
C23 C 0.4386(3) 0.8584(7) 0.70610(19) 0.0460(18) Uani 1 1 d . . .
H23A H 0.4258 0.8930 0.7292 0.055 Uiso 1 1 calc R . .
H23B H 0.4033 0.8163 0.6949 0.055 Uiso 1 1 calc R . .
C24 C 0.4591(3) 0.9751(7) 0.68358(18) 0.056(2) Uani 1 1 d . . .
H24A H 0.4952 1.0148 0.6938 0.084 Uiso 1 1 calc R . .
H24B H 0.4273 1.0426 0.6825 0.084 Uiso 1 1 calc R . .
H24C H 0.4680 0.9432 0.6599 0.084 Uiso 1 1 calc R . .
C25 C 0.4079(2) -0.0006(6) 0.54114(12) 0.0196(12) Uani 1 1 d . . .
C26 C 0.3642(2) -0.0203(5) 0.57052(13) 0.0197(11) Uani 1 1 d . . .
C27 C 0.3574(2) 0.0750(5) 0.59661(13) 0.0222(12) Uani 1 1 d . . .
H27 H 0.3809 0.1541 0.5962 0.027 Uiso 1 1 calc R . .
C28 C 0.3163(2) 0.0548(6) 0.62325(14) 0.0290(14) Uani 1 1 d . . .
H28 H 0.3121 0.1214 0.6408 0.035 Uiso 1 1 calc R . .
C29 C 0.2814(2) -0.0585(6) 0.62516(14) 0.0259(13) Uani 1 1 d . . .
C30 C 0.2887(2) -0.1540(6) 0.59928(14) 0.0312(14) Uani 1 1 d . . .
H30 H 0.2651 -0.2330 0.6000 0.037 Uiso 1 1 calc R . .
C31 C 0.3299(2) -0.1367(6) 0.57230(14) 0.0261(13) Uani 1 1 d . . .
H31 H 0.3347 -0.2043 0.5551 0.031 Uiso 1 1 calc R . .
C32 C 0.2388(3) -0.0806(7) 0.65572(15) 0.0360(15) Uani 1 1 d . . .
H32A H 0.2051 -0.1378 0.6481 0.043 Uiso 1 1 calc R . .
H32B H 0.2222 0.0064 0.6634 0.043 Uiso 1 1 calc R . .
C33 C 0.2711(3) -0.1470(7) 0.68637(15) 0.0405(16) Uani 1 1 d . . .
H33A H 0.3065 -0.0921 0.6923 0.049 Uiso 1 1 calc R . .
H33B H 0.2859 -0.2352 0.6784 0.049 Uiso 1 1 calc R . .
C34 C 0.2345(3) -0.1684(7) 0.72000(15) 0.0456(17) Uani 1 1 d . . .
H34A H 0.2619 -0.1974 0.7389 0.055 Uiso 1 1 calc R . .
H34B H 0.2167 -0.0820 0.7271 0.055 Uiso 1 1 calc R . .
C35 C 0.1863(3) -0.2678(7) 0.71645(17) 0.0463(18) Uani 1 1 d . . .
H35A H 0.2034 -0.3514 0.7068 0.056 Uiso 1 1 calc R . .
H35B H 0.1565 -0.2341 0.6994 0.056 Uiso 1 1 calc R . .
C36 C 0.1542(3) -0.2998(8) 0.75117(16) 0.052(2) Uani 1 1 d . . .
H36A H 0.1821 -0.3447 0.7671 0.079 Uiso 1 1 calc R . .
H36B H 0.1199 -0.3585 0.7466 0.079 Uiso 1 1 calc R . .
H36C H 0.1401 -0.2166 0.7619 0.079 Uiso 1 1 calc R . .
C37 C 0.5407(2) -0.1810(5) 0.54226(13) 0.0178(11) Uani 1 1 d . . .
C38 C 0.5649(2) -0.2579(5) 0.57295(12) 0.0172(11) Uani 1 1 d . . .
C39 C 0.5793(2) -0.3920(5) 0.56908(13) 0.0176(11) Uani 1 1 d . . .
H39 H 0.5738 -0.4341 0.5470 0.021 Uiso 1 1 calc R . .
C40 C 0.6016(2) -0.4658(5) 0.59711(12) 0.0189(11) Uani 1 1 d . . .
H40 H 0.6122 -0.5569 0.5938 0.023 Uiso 1 1 calc R . .
C41 C 0.6085(2) -0.4080(6) 0.62981(13) 0.0223(12) Uani 1 1 d . . .
C42 C 0.5941(2) -0.2728(6) 0.63352(13) 0.0232(12) Uani 1 1 d . . .
H42 H 0.5995 -0.2308 0.6556 0.028 Uiso 1 1 calc R . .
C43 C 0.5721(2) -0.1984(5) 0.60559(13) 0.0208(12) Uani 1 1 d . . .
H43 H 0.5619 -0.1070 0.6088 0.025 Uiso 1 1 calc R . .
C44 C 0.6300(3) -0.4852(6) 0.66154(14) 0.0302(14) Uani 1 1 d . . .
H44A H 0.6624 -0.4330 0.6728 0.036 Uiso 1 1 calc R . .
H44B H 0.5965 -0.4901 0.6785 0.036 Uiso 1 1 calc R . .
C45 C 0.6529(2) -0.6255(6) 0.65558(14) 0.0285(14) Uani 1 1 d . . .
H45A H 0.6873 -0.6226 0.6393 0.034 Uiso 1 1 calc R . .
H45B H 0.6209 -0.6797 0.6446 0.034 Uiso 1 1 calc R . .
C46 C 0.6724(3) -0.6921(6) 0.68992(15) 0.0418(17) Uani 1 1 d . . .
H46A H 0.7045 -0.6376 0.7007 0.050 Uiso 1 1 calc R . .
H46B H 0.6380 -0.6927 0.7063 0.050 Uiso 1 1 calc R . .
C47 C 0.6950(3) -0.8340(7) 0.68557(17) 0.0474(18) Uani 1 1 d . . .
H47A H 0.7260 -0.8346 0.6670 0.057 Uiso 1 1 calc R . .
H47B H 0.7145 -0.8619 0.7077 0.057 Uiso 1 1 calc R . .
C48 C 0.6478(3) -0.9359(7) 0.67632(18) 0.0496(18) Uani 1 1 d . . .
H48A H 0.6187 -0.9425 0.6955 0.074 Uiso 1 1 calc R . .
H48B H 0.6668 -1.0231 0.6727 0.074 Uiso 1 1 calc R . .
H48C H 0.6273 -0.9084 0.6548 0.074 Uiso 1 1 calc R . .

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 0.01273(12) 0.01450(14) 0.01788(12) -0.00003(10) -0.00144(9) -0.00090(10)
N1 0.015(2) 0.015(3) 0.022(2) -0.0028(18) -0.0011(17) -0.0022(19)
N2 0.018(2) 0.022(3) 0.020(2) -0.0021(19) -0.0010(17) 0.001(2)
O1 0.0218(19) 0.018(2) 0.0253(18) -0.0009(16) -0.0002(15) 0.0016(17)
O2 0.0211(18) 0.018(2) 0.0219(18) -0.0016(16) -0.0027(14) -0.0005(17)
O3 0.0141(18) 0.024(2) 0.030(2) -0.0016(16) 0.0030(15) -0.0057(17)
O4 0.0227(19) 0.023(2) 0.0208(18) -0.0031(16) 0.0040(15) 0.0000(17)
O5 0.026(2) 0.013(2) 0.032(2) 0.0006(16) 0.0004(16) 0.0013(17)
O6 0.0219(19) 0.025(2) 0.0225(18) 0.0059(16) -0.0081(15) -0.0041(17)
C1 0.015(3) 0.018(3) 0.022(3) -0.001(2) -0.001(2) 0.002(2)
C2 0.024(3) 0.028(3) 0.022(3) 0.004(2) -0.003(2) -0.002(2)
C3 0.027(3) 0.022(3) 0.028(3) 0.005(2) 0.002(2) -0.005(2)
C4 0.020(3) 0.020(3) 0.028(3) -0.009(2) 0.005(2) -0.004(2)
C5 0.019(3) 0.022(3) 0.036(3) -0.008(3) 0.004(2) -0.008(2)
C6 0.014(3) 0.030(3) 0.036(3) -0.006(3) -0.004(2) 0.000(2)
C7 0.014(3) 0.029(3) 0.029(3) -0.003(3) -0.001(2) 0.000(2)
C8 0.017(3) 0.042(4) 0.030(3) -0.004(3) -0.007(2) 0.007(3)
C9 0.023(3) 0.033(4) 0.028(3) 0.002(3) -0.007(2) 0.005(3)
C10 0.024(3) 0.026(3) 0.026(3) 0.005(2) 0.001(2) 0.000(3)
C11 0.015(3) 0.016(3) 0.027(3) -0.005(2) -0.003(2) 0.002(2)
C12 0.013(2) 0.018(3) 0.018(2) -0.007(2) -0.0012(19) -0.001(2)
C13 0.012(2) 0.019(3) 0.025(3) -0.002(2) -0.001(2) -0.005(2)
C14 0.018(3) 0.024(3) 0.022(3) -0.002(2) 0.002(2) -0.006(2)
C15 0.026(3) 0.026(4) 0.026(3) 0.001(2) 0.005(2) 0.000(3)
C16 0.036(3) 0.031(4) 0.025(3) 0.004(3) 0.007(2) -0.002(3)
C17 0.031(3) 0.027(4) 0.028(3) -0.005(3) 0.011(2) -0.005(3)
C18 0.027(3) 0.023(3) 0.039(3) 0.001(3) 0.002(3) 0.005(3)
C19 0.024(3) 0.022(3) 0.028(3) -0.001(2) -0.001(2) -0.001(3)
C20 0.045(4) 0.031(4) 0.038(3) -0.002(3) 0.018(3) -0.004(3)
C21 0.046(4) 0.044(4) 0.024(3) 0.000(3) 0.002(3) 0.006(3)
C22 0.035(3) 0.044(4) 0.029(3) -0.006(3) 0.003(3) -0.004(3)
C23 0.036(4) 0.037(5) 0.064(5) 0.002(3) 0.009(3) -0.001(3)
C24 0.065(5) 0.047(5) 0.056(4) 0.004(4) 0.000(4) -0.003(4)
C25 0.016(3) 0.023(3) 0.020(3) 0.004(2) -0.004(2) 0.004(2)
C26 0.017(3) 0.020(3) 0.021(3) -0.002(2) -0.003(2) 0.001(2)
C27 0.019(3) 0.018(3) 0.029(3) -0.002(2) 0.004(2) -0.004(2)
C28 0.037(3) 0.020(3) 0.029(3) -0.006(2) 0.007(3) 0.006(3)
C29 0.022(3) 0.023(3) 0.033(3) 0.006(2) 0.004(2) 0.000(3)
C30 0.029(3) 0.029(4) 0.035(3) -0.002(3) 0.005(2) -0.014(3)
C31 0.028(3) 0.025(4) 0.025(3) -0.002(2) 0.002(2) -0.005(3)
C32 0.028(3) 0.038(4) 0.042(3) 0.000(3) 0.013(3) 0.000(3)
C33 0.042(4) 0.037(4) 0.042(4) 0.011(3) 0.018(3) 0.000(3)
C34 0.046(4) 0.055(5) 0.036(3) 0.000(3) 0.006(3) -0.006(4)
C35 0.050(4) 0.045(5) 0.044(4) -0.001(3) 0.016(3) -0.006(4)
C36 0.046(4) 0.074(6) 0.037(4) 0.021(4) 0.012(3) -0.005(4)
C37 0.011(2) 0.013(3) 0.030(3) 0.006(2) 0.002(2) 0.005(2)
C38 0.011(2) 0.019(3) 0.022(3) 0.004(2) 0.002(2) -0.002(2)
C39 0.015(3) 0.020(3) 0.018(2) 0.001(2) -0.003(2) -0.007(2)
C40 0.013(3) 0.019(3) 0.025(3) 0.002(2) 0.000(2) -0.002(2)
C41 0.017(3) 0.027(3) 0.023(3) 0.003(2) 0.002(2) -0.006(3)
C42 0.027(3) 0.026(3) 0.017(3) -0.002(2) 0.004(2) -0.008(3)
C43 0.020(3) 0.016(3) 0.026(3) 0.000(2) 0.003(2) -0.002(2)
C44 0.034(3) 0.033(4) 0.024(3) 0.004(3) -0.008(2) -0.007(3)
C45 0.028(3) 0.032(4) 0.026(3) 0.005(2) -0.006(2) 0.000(3)
C46 0.057(4) 0.035(4) 0.033(3) 0.008(3) -0.014(3) 0.003(3)
C47 0.058(4) 0.043(4) 0.041(4) 0.005(3) -0.018(3) 0.005(4)
C48 0.064(5) 0.034(4) 0.051(4) 0.003(3) -0.001(4) -0.006(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 O5 2.254(4) . ?
Er1 O4 2.278(3) 5_656 ?
Er1 O6 2.289(3) 5_656 ?
Er1 O3 2.291(3) . ?
Er1 O2 2.337(3) . ?
Er1 O1 2.444(3) . ?
Er1 N2 2.510(4) . ?
Er1 N1 2.595(4) . ?
Er1 C13 2.745(5) . ?
N1 C1 1.327(6) . ?
N1 C12 1.369(6) . ?
N2 C10 1.326(6) . ?
N2 C11 1.362(6) . ?
O1 C13 1.265(6) . ?
O2 C13 1.274(6) . ?
O3 C25 1.257(6) . ?
O4 C25 1.255(6) . ?
O4 Er1 2.278(3) 5_656 ?
O5 C37 1.275(6) . ?
O6 C37 1.247(6) . ?
O6 Er1 2.289(3) 5_656 ?
C1 C2 1.394(7) . ?
C1 H1 0.9500 . ?
C2 C3 1.363(7) . ?
C2 H2 0.9500 . ?
C3 C4 1.401(7) . ?
C3 H3 0.9500 . ?
C4 C12 1.417(7) . ?
C4 C5 1.441(7) . ?
C5 C6 1.333(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.434(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.408(7) . ?
C7 C11 1.416(7) . ?
C8 C9 1.361(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(7) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.433(7) . ?
C13 C14 1.495(7) . ?
C14 C15 1.387(7) . ?
C14 C19 1.393(7) . ?
C15 C16 1.387(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.386(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.385(8) . ?
C17 C20 1.517(7) . ?
C18 C19 1.390(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.526(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 C22 1.524(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.502(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.521(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.499(7) . ?
C26 C27 1.386(7) . ?
C26 C31 1.395(7) . ?
C27 C28 1.384(7) . ?
C27 H27 0.9500 . ?
C28 C29 1.378(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(8) . ?
C29 C32 1.522(7) . ?
C30 C31 1.392(7) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C33 1.526(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.537(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.471(9) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.541(8) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.503(7) . ?
C38 C39 1.387(7) . ?
C38 C43 1.390(7) . ?
C39 C40 1.392(7) . ?
C39 H39 0.9500 . ?
C40 C41 1.384(7) . ?
C40 H40 0.9500 . ?
C41 C42 1.397(7) . ?
C41 C44 1.515(7) . ?
C42 C43 1.391(7) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C44 C45 1.510(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.534(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.516(9) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.507(9) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?

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
O5 Er1 O4 79.18(13) . 5_656 ?
O5 Er1 O6 125.45(13) . 5_656 ?
O4 Er1 O6 78.58(12) 5_656 5_656 ?
O5 Er1 O3 77.16(13) . . ?
O4 Er1 O3 126.01(12) 5_656 . ?
O6 Er1 O3 77.08(12) 5_656 . ?
O5 Er1 O2 132.03(12) . . ?
O4 Er1 O2 147.22(12) 5_656 . ?
O6 Er1 O2 87.14(12) 5_656 . ?
O3 Er1 O2 77.91(12) . . ?
O5 Er1 O1 79.60(12) . . ?
O4 Er1 O1 144.12(12) 5_656 . ?
O6 Er1 O1 137.14(12) 5_656 . ?
O3 Er1 O1 76.14(12) . . ?
O2 Er1 O1 54.88(12) . . ?
O5 Er1 N2 83.11(14) . . ?
O4 Er1 N2 77.78(12) 5_656 . ?
O6 Er1 N2 137.92(13) 5_656 . ?
O3 Er1 N2 144.31(13) . . ?
O2 Er1 N2 94.41(13) . . ?
O1 Er1 N2 71.21(12) . . ?
O5 Er1 N1 139.42(13) . . ?
O4 Er1 N1 71.16(13) 5_656 . ?
O6 Er1 N1 75.33(12) 5_656 . ?
O3 Er1 N1 143.13(13) . . ?
O2 Er1 N1 76.75(12) . . ?
O1 Er1 N1 109.34(12) . . ?
N2 Er1 N1 64.27(13) . . ?
O5 Er1 C13 105.32(14) . . ?
O4 Er1 C13 160.56(13) 5_656 . ?
O6 Er1 C13 111.85(14) 5_656 . ?
O3 Er1 C13 73.22(13) . . ?
O2 Er1 C13 27.58(13) . . ?
O1 Er1 C13 27.45(13) . . ?
N2 Er1 C13 83.94(13) . . ?
N1 Er1 C13 95.01(14) . . ?
C1 N1 C12 116.8(4) . . ?
C1 N1 Er1 125.6(3) . . ?
C12 N1 Er1 117.3(3) . . ?
C10 N2 C11 117.6(4) . . ?
C10 N2 Er1 121.5(3) . . ?
C11 N2 Er1 120.7(3) . . ?
C13 O1 Er1 89.6(3) . . ?
C13 O2 Er1 94.3(3) . . ?
C25 O3 Er1 139.4(3) . . ?
C25 O4 Er1 142.5(3) . 5_656 ?
C37 O5 Er1 159.9(3) . . ?
C37 O6 Er1 129.4(3) . 5_656 ?
N1 C1 C2 124.3(5) . . ?
N1 C1 H1 117.9 . . ?
C2 C1 H1 117.9 . . ?
C3 C2 C1 119.2(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 119.2(5) . . ?
C2 C3 H3 120.4 . . ?
C4 C3 H3 120.4 . . ?
C3 C4 C12 117.9(5) . . ?
C3 C4 C5 123.1(5) . . ?
C12 C4 C5 119.0(5) . . ?
C6 C5 C4 121.5(5) . . ?
C6 C5 H5 119.3 . . ?
C4 C5 H5 119.3 . . ?
C5 C6 C7 121.0(5) . . ?
C5 C6 H6 119.5 . . ?
C7 C6 H6 119.5 . . ?
C8 C7 C11 117.2(5) . . ?
C8 C7 C6 123.4(5) . . ?
C11 C7 C6 119.5(5) . . ?
C9 C8 C7 119.9(5) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 119.0(5) . . ?
C8 C9 H9 120.5 . . ?
C10 C9 H9 120.5 . . ?
N2 C10 C9 123.7(5) . . ?
N2 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
N2 C11 C7 122.6(5) . . ?
N2 C11 C12 117.9(4) . . ?
C7 C11 C12 119.4(5) . . ?
N1 C12 C4 122.4(5) . . ?
N1 C12 C11 118.2(4) . . ?
C4 C12 C11 119.4(4) . . ?
O1 C13 O2 120.5(5) . . ?
O1 C13 C14 119.9(5) . . ?
O2 C13 C14 119.6(5) . . ?
O1 C13 Er1 62.9(3) . . ?
O2 C13 Er1 58.1(3) . . ?
C14 C13 Er1 171.9(3) . . ?
C15 C14 C19 119.1(5) . . ?
C15 C14 C13 120.0(5) . . ?
C19 C14 C13 120.9(5) . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C17 C16 C15 121.3(5) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C18 C17 C16 118.1(5) . . ?
C18 C17 C20 122.0(6) . . ?
C16 C17 C20 119.8(5) . . ?
C17 C18 C19 121.4(5) . . ?
C17 C18 H18 119.3 . . ?
C19 C18 H18 119.3 . . ?
C18 C19 C14 119.9(5) . . ?
C18 C19 H19 120.1 . . ?
C14 C19 H19 120.1 . . ?
C17 C20 C21 112.9(5) . . ?
C17 C20 H20A 109.0 . . ?
C21 C20 H20A 109.0 . . ?
C17 C20 H20B 109.0 . . ?
C21 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C22 C21 C20 114.3(5) . . ?
C22 C21 H21A 108.7 . . ?
C20 C21 H21A 108.7 . . ?
C22 C21 H21B 108.7 . . ?
C20 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C23 C22 C21 114.4(5) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C23 C22 H22B 108.7 . . ?
C21 C22 H22B 108.7 . . ?
H22A C22 H22B 107.6 . . ?
C22 C23 C24 113.7(5) . . ?
C22 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
C22 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
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 . . ?
O4 C25 O3 125.5(5) . . ?
O4 C25 C26 117.1(5) . . ?
O3 C25 C26 117.4(5) . . ?
C27 C26 C31 118.6(5) . . ?
C27 C26 C25 121.2(5) . . ?
C31 C26 C25 120.2(5) . . ?
C28 C27 C26 120.0(5) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C29 C28 C27 122.2(5) . . ?
C29 C28 H28 118.9 . . ?
C27 C28 H28 118.9 . . ?
C28 C29 C30 117.6(5) . . ?
C28 C29 C32 120.9(5) . . ?
C30 C29 C32 121.4(5) . . ?
C29 C30 C31 121.3(5) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 H30 119.3 . . ?
C30 C31 C26 120.2(5) . . ?
C30 C31 H31 119.9 . . ?
C26 C31 H31 119.9 . . ?
C29 C32 C33 110.9(5) . . ?
C29 C32 H32A 109.5 . . ?
C33 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
C33 C32 H32B 109.5 . . ?
H32A C32 H32B 108.1 . . ?
C32 C33 C34 116.8(5) . . ?
C32 C33 H33A 108.1 . . ?
C34 C33 H33A 108.1 . . ?
C32 C33 H33B 108.1 . . ?
C34 C33 H33B 108.1 . . ?
H33A C33 H33B 107.3 . . ?
C35 C34 C33 113.9(5) . . ?
C35 C34 H34A 108.8 . . ?
C33 C34 H34A 108.8 . . ?
C35 C34 H34B 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
C34 C35 C36 113.7(6) . . ?
C34 C35 H35A 108.8 . . ?
C36 C35 H35A 108.8 . . ?
C34 C35 H35B 108.8 . . ?
C36 C35 H35B 108.8 . . ?
H35A C35 H35B 107.7 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
O6 C37 O5 124.5(5) . . ?
O6 C37 C38 119.1(5) . . ?
O5 C37 C38 116.3(4) . . ?
C39 C38 C43 118.9(5) . . ?
C39 C38 C37 119.7(5) . . ?
C43 C38 C37 121.4(5) . . ?
C38 C39 C40 120.9(5) . . ?
C38 C39 H39 119.5 . . ?
C40 C39 H39 119.5 . . ?
C41 C40 C39 120.8(5) . . ?
C41 C40 H40 119.6 . . ?
C39 C40 H40 119.6 . . ?
C40 C41 C42 118.0(5) . . ?
C40 C41 C44 122.9(5) . . ?
C42 C41 C44 119.0(5) . . ?
C43 C42 C41 121.4(5) . . ?
C43 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C38 C43 C42 119.9(5) . . ?
C38 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C41 117.4(5) . . ?
C45 C44 H44A 108.0 . . ?
C41 C44 H44A 108.0 . . ?
C45 C44 H44B 108.0 . . ?
C41 C44 H44B 108.0 . . ?
H44A C44 H44B 107.2 . . ?
C44 C45 C46 111.8(5) . . ?
C44 C45 H45A 109.3 . . ?
C46 C45 H45A 109.3 . . ?
C44 C45 H45B 109.3 . . ?
C46 C45 H45B 109.3 . . ?
H45A C45 H45B 107.9 . . ?
C47 C46 C45 114.1(5) . . ?
C47 C46 H46A 108.7 . . ?
C45 C46 H46A 108.7 . . ?
C47 C46 H46B 108.7 . . ?
C45 C46 H46B 108.7 . . ?
H46A C46 H46B 107.6 . . ?
C48 C47 C46 115.3(6) . . ?
C48 C47 H47A 108.5 . . ?
C46 C47 H47A 108.5 . . ?
C48 C47 H47B 108.5 . . ?
C46 C47 H47B 108.5 . . ?
H47A C47 H47B 107.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.962
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.097