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

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#
#                 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.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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# 
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#  data retrieval see:
#                         www.ccdc.cam.ac.uk
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#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
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data_c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H19 N O13 Yb'
_chemical_formula_weight         558.32

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'
Yb Yb -0.3850 5.5486 '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                   7.3918(12)
_cell_length_b                   10.7892(18)
_cell_length_c                   12.962(2)
_cell_angle_alpha                84.097(2)
_cell_angle_beta                 81.426(2)
_cell_angle_gamma                86.601(2)
_cell_volume                     1015.8(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3425
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      28.00

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.825
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             544
_exptl_absorpt_coefficient_mu    4.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4268
_exptl_absorpt_correction_T_max  0.6045
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5165
_diffrn_reflns_av_R_equivalents  0.0295
_diffrn_reflns_av_sigmaI/netI    0.0641
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.25
_reflns_number_total             3581
_reflns_number_gt                3176
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0266P)²+36.9483P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0019(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3581
_refine_ls_number_parameters     254
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0593
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1482
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_restrained_S_all      1.076
_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
Yb1 Yb 0.76003(7) 0.77360(5) 0.45029(5) 0.0219(2) Uani 1 1 d . . .
O1 O 0.7547(13) 0.3328(10) 0.6415(8) 0.041(3) Uani 1 1 d . . .
O2 O 1.0483(12) 0.3441(8) 0.6604(7) 0.030(2) Uani 1 1 d . . .
O3 O 0.8559(13) 0.6039(9) 0.5690(7) 0.034(2) Uani 1 1 d . . .
O4 O 0.6644(15) 0.7468(9) 0.6336(8) 0.047(3) Uani 1 1 d . . .
O5 O 0.5458(12) 1.1466(8) 0.5317(8) 0.033(2) Uani 1 1 d . . .
O6 O 0.7374(11) 0.9831(8) 0.4938(8) 0.032(2) Uani 1 1 d . . .
O7 O 0.5816(12) 0.6218(8) 0.4170(8) 0.034(2) Uani 1 1 d . . .
H7A H 0.6492 0.5597 0.3968 0.052 Uiso 1 1 d R . .
H7B H 0.5191 0.6503 0.3690 0.052 Uiso 1 1 d R . .
O8 O 1.0457(13) 0.8346(9) 0.4645(9) 0.048(3) Uani 1 1 d . . .
H8A H 1.0608 0.9079 0.4344 0.071 Uiso 1 1 d R . .
H8B H 1.1255 0.7843 0.4352 0.071 Uiso 1 1 d R . .
O9 O 0.7507(17) 0.8751(11) 0.2877(9) 0.056(3) Uani 1 1 d . . .
H9A H 0.7513 0.9539 0.2912 0.084 Uiso 1 1 d R . .
H9B H 0.6529 0.8582 0.2648 0.084 Uiso 1 1 d R . .
O12 O 0.612(3) 0.1119(18) 0.2530(16) 0.169(9) Uani 1 1 d GDU . .
H12A H 0.5283 0.1639 0.2755 0.253 Uiso 1 1 d GD . .
H12B H 0.7196 0.1373 0.2452 0.253 Uiso 1 1 d GD . .
O13 O 0.835(6) 0.941(2) 0.922(2) 0.27(2) Uani 1 1 d G . .
H13B H 0.8343 1.0192 0.9246 0.412 Uiso 1 1 d R . .
H13A H 0.8619 0.9063 0.9805 0.412 Uiso 1 1 d R . .
O10 O 0.7545(17) 0.3931(10) 0.3947(10) 0.044(3) Uani 1 1 d U . .
H10A H 0.83(3) 0.424(17) 0.442(15) 0.066 Uiso 1 1 d . . .
H10B H 0.73(3) 0.337(19) 0.411(17) 0.066 Uiso 1 1 d . . .
O11 O 1.010(2) 0.1579(11) 0.8874(11) 0.084(5) Uani 1 1 d . . .
H11A H 0.9420 0.2239 0.8926 0.126 Uiso 1 1 d R . .
H11B H 1.0869 0.1666 0.8315 0.126 Uiso 1 1 d R . .
N1 N 0.8357(15) 0.3968(11) 0.8633(9) 0.034(3) Uani 1 1 d . . .
C1 C 0.8818(17) 0.3734(11) 0.6816(10) 0.023(3) Uani 1 1 d . . .
C2 C 0.8243(16) 0.4559(11) 0.7697(9) 0.023(3) Uani 1 1 d . . .
C3 C 0.7576(18) 0.5822(13) 0.7542(10) 0.030(3) Uani 1 1 d . . .
C4 C 0.7589(18) 0.6440(12) 0.6448(11) 0.031(3) Uani 1 1 d . . .
C5 C 0.700(2) 0.6453(14) 0.8420(12) 0.040(4) Uani 1 1 d . . .
H5 H 0.6541 0.7273 0.8344 0.048 Uiso 1 1 calc R . .
C6 C 0.711(2) 0.5857(14) 0.9419(11) 0.038(3) Uani 1 1 d . . .
C7 C 0.657(2) 0.6444(17) 1.0348(14) 0.053(4) Uani 1 1 d . . .
H7 H 0.6085 0.7260 1.0308 0.064 Uiso 1 1 calc R . .
C8 C 0.675(2) 0.584(2) 1.1292(14) 0.060(5) Uani 1 1 d . . .
H8 H 0.6394 0.6243 1.1895 0.072 Uiso 1 1 calc R . .
C9 C 0.746(2) 0.4633(19) 1.1374(12) 0.053(5) Uani 1 1 d . . .
H9 H 0.7592 0.4240 1.2033 0.063 Uiso 1 1 calc R . .
C10 C 0.797(2) 0.4002(18) 1.0520(12) 0.051(4) Uani 1 1 d . . .
H10 H 0.8412 0.3178 1.0594 0.061 Uiso 1 1 calc R . .
C11 C 0.781(2) 0.4612(15) 0.9507(11) 0.039(3) Uani 1 1 d . . .
C12 C 0.5804(18) 1.0382(11) 0.5080(10) 0.028(3) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O7 2.276(9) . ?
Yb1 O9 2.282(11) . ?
Yb1 O8 2.287(9) . ?
Yb1 O2 2.288(9) 2_766 ?
Yb1 O5 2.358(8) 2_676 ?
Yb1 O4 2.369(10) . ?
Yb1 O6 2.375(8) . ?
Yb1 O3 2.411(9) . ?
Yb1 C4 2.754(14) . ?
Yb1 C12 3.156(12) 2_676 ?
Yb1 C12 3.189(12) . ?
Yb1 H7A 2.6834 . ?
Yb1 H7B 2.6794 . ?
Yb1 H8A 2.6958 . ?
Yb1 H8B 2.6879 . ?
Yb1 H9A 2.6906 . ?
Yb1 H9B 2.6970 . ?
O1 C1 1.259(15) . ?
O2 C1 1.249(15) . ?
O2 Yb1 2.288(9) 2_766 ?
O3 C4 1.227(15) . ?
O4 C4 1.282(15) . ?
O5 C12 1.242(14) . ?
O5 Yb1 2.358(8) 2_676 ?
O6 C12 1.269(15) . ?
O7 H7A 0.8513 . ?
O7 H7B 0.8513 . ?
O8 H8A 0.8510 . ?
O8 H8B 0.8510 . ?
O9 H9A 0.8569 . ?
O9 H9B 0.8572 . ?
O12 H12A 0.8488 . ?
O12 H12B 0.8469 . ?
O13 H13B 0.8498 . ?
O13 H13A 0.8527 . ?
O10 H10A 0.98(19) . ?
O10 H10B 0.6(2) . ?
O11 H11A 0.8508 . ?
O11 H11B 0.8510 . ?
N1 C2 1.323(16) . ?
N1 C11 1.386(18) . ?
C1 C2 1.515(17) . ?
C2 C3 1.427(18) . ?
C3 C5 1.385(19) . ?
C3 C4 1.502(19) . ?
C5 C6 1.40(2) . ?
C5 H5 0.9300 . ?
C6 C11 1.41(2) . ?
C6 C7 1.41(2) . ?
C7 C8 1.35(2) . ?
C7 H7 0.9300 . ?
C8 C9 1.37(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.35(2) . ?
C9 H9 0.9300 . ?
C10 C11 1.43(2) . ?
C10 H10 0.9300 . ?
C12 C12 1.54(3) 2_676 ?
C12 Yb1 3.156(12) 2_676 ?

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
O7 Yb1 O9 91.6(4) . . ?
O7 Yb1 O8 148.3(3) . . ?
O9 Yb1 O8 95.1(5) . . ?
O7 Yb1 O2 75.8(3) . 2_766 ?
O9 Yb1 O2 75.4(4) . 2_766 ?
O8 Yb1 O2 76.1(3) . 2_766 ?
O7 Yb1 O5 72.1(3) . 2_676 ?
O9 Yb1 O5 79.2(4) . 2_676 ?
O8 Yb1 O5 139.5(3) . 2_676 ?
O2 Yb1 O5 138.1(3) 2_766 2_676 ?
O7 Yb1 O4 93.6(4) . . ?
O9 Yb1 O4 152.5(4) . . ?
O8 Yb1 O4 94.5(4) . . ?
O2 Yb1 O4 132.0(3) 2_766 . ?
O5 Yb1 O4 76.7(4) 2_676 . ?
O7 Yb1 O6 140.6(3) . . ?
O9 Yb1 O6 80.5(4) . . ?
O8 Yb1 O6 71.0(3) . . ?
O2 Yb1 O6 136.9(3) 2_766 . ?
O5 Yb1 O6 68.5(3) 2_676 . ?
O4 Yb1 O6 78.4(3) . . ?
O7 Yb1 O3 80.0(3) . . ?
O9 Yb1 O3 153.2(3) . . ?
O8 Yb1 O3 80.1(4) . . ?
O2 Yb1 O3 77.9(3) 2_766 . ?
O5 Yb1 O3 121.1(3) 2_676 . ?
O4 Yb1 O3 54.1(3) . . ?
O6 Yb1 O3 121.6(3) . . ?
O7 Yb1 C4 85.7(4) . . ?
O9 Yb1 C4 177.3(5) . . ?
O8 Yb1 C4 87.4(4) . . ?
O2 Yb1 C4 104.3(3) 2_766 . ?
O5 Yb1 C4 99.5(4) 2_676 . ?
O4 Yb1 C4 27.7(3) . . ?
O6 Yb1 C4 101.3(4) . . ?
O3 Yb1 C4 26.4(3) . . ?
O7 Yb1 C12 92.2(3) . 2_676 ?
O9 Yb1 C12 78.1(4) . 2_676 ?
O8 Yb1 C12 119.4(3) . 2_676 ?
O2 Yb1 C12 150.4(3) 2_766 2_676 ?
O5 Yb1 C12 20.1(3) 2_676 2_676 ?
O4 Yb1 C12 74.8(3) . 2_676 ?
O6 Yb1 C12 48.4(3) . 2_676 ?
O3 Yb1 C12 127.3(3) . 2_676 ?
C4 Yb1 C12 101.6(4) . 2_676 ?
O7 Yb1 C12 120.3(3) . . ?
O9 Yb1 C12 78.8(4) . . ?
O8 Yb1 C12 91.4(3) . . ?
O2 Yb1 C12 150.0(3) 2_766 . ?
O5 Yb1 C12 48.1(3) 2_676 . ?
O4 Yb1 C12 75.3(3) . . ?
O6 Yb1 C12 20.4(3) . . ?
O3 Yb1 C12 127.4(3) . . ?
C4 Yb1 C12 102.2(4) . . ?
C12 Yb1 C12 28.0(5) 2_676 . ?
O7 Yb1 H7A 17.4 . . ?
O9 Yb1 H7A 93.4 . . ?
O8 Yb1 H7A 131.0 . . ?
O2 Yb1 H7A 59.8 2_766 . ?
O5 Yb1 H7A 89.5 2_676 . ?
O4 Yb1 H7A 99.5 . . ?
O6 Yb1 H7A 157.8 . . ?
O3 Yb1 H7A 71.3 . . ?
C4 Yb1 H7A 84.2 . . ?
C12 Yb1 H7A 109.5 2_676 . ?
C12 Yb1 H7A 137.6 . . ?
O7 Yb1 H7B 17.5 . . ?
O9 Yb1 H7B 75.6 . . ?
O8 Yb1 H7B 154.8 . . ?
O2 Yb1 H7B 78.8 2_766 . ?
O5 Yb1 H7B 62.8 2_676 . ?
O4 Yb1 H7B 104.5 . . ?
O6 Yb1 H7B 128.6 . . ?
O3 Yb1 H7B 97.5 . . ?
C4 Yb1 H7B 101.7 . . ?
C12 Yb1 H7B 82.2 2_676 . ?
C12 Yb1 H7B 109.3 . . ?
H7A Yb1 H7B 30.0 . . ?
O7 Yb1 H8A 157.7 . . ?
O9 Yb1 H8A 80.9 . . ?
O8 Yb1 H8A 17.3 . . ?
O2 Yb1 H8A 82.0 2_766 . ?
O5 Yb1 H8A 126.1 2_676 . ?
O4 Yb1 H8A 102.7 . . ?
O6 Yb1 H8A 59.0 . . ?
O3 Yb1 H8A 97.2 . . ?
C4 Yb1 H8A 101.7 . . ?
C12 Yb1 H8A 106.5 2_676 . ?
C12 Yb1 H8A 79.0 . . ?
H7A Yb1 H8A 141.4 . . ?
H7B Yb1 H8A 152.8 . . ?
O7 Yb1 H8B 131.4 . . ?
O9 Yb1 H8B 93.4 . . ?
O8 Yb1 H8B 17.4 . . ?
O2 Yb1 H8B 59.1 2_766 . ?
O5 Yb1 H8B 155.9 2_676 . ?
O4 Yb1 H8B 103.1 . . ?
O6 Yb1 H8B 87.7 . . ?
O3 Yb1 H8B 74.2 . . ?
C4 Yb1 H8B 88.7 . . ?
C12 Yb1 H8B 136.0 2_676 . ?
C12 Yb1 H8B 108.1 . . ?
H7A Yb1 H8B 114.0 . . ?
H7B Yb1 H8B 137.9 . . ?
H8A Yb1 H8B 29.9 . . ?
O7 Yb1 H9A 106.0 . . ?
O9 Yb1 H9A 17.5 . . ?
O8 Yb1 H9A 87.7 . . ?
O2 Yb1 H9A 88.8 2_766 . ?
O5 Yb1 H9A 75.1 2_676 . ?
O4 Yb1 H9A 138.4 . . ?
O6 Yb1 H9A 63.1 . . ?
O3 Yb1 H9A 163.7 . . ?
C4 Yb1 H9A 164.4 . . ?
C12 Yb1 H9A 68.3 2_676 . ?
C12 Yb1 H9A 63.1 . . ?
H7A Yb1 H9A 110.1 . . ?
H7B Yb1 H9A 89.0 . . ?
H8A Yb1 H9A 71.4 . . ?
H8B Yb1 H9A 91.0 . . ?
O7 Yb1 H9B 76.1 . . ?
O9 Yb1 H9B 17.4 . . ?
O8 Yb1 H9B 112.5 . . ?
O2 Yb1 H9B 79.3 2_766 . ?
O5 Yb1 H9B 67.4 2_676 . ?
O4 Yb1 H9B 144.1 . . ?
O6 Yb1 H9B 88.1 . . ?
O3 Yb1 H9B 150.3 . . ?
C4 Yb1 H9B 160.0 . . ?
C12 Yb1 H9B 71.5 2_676 . ?
C12 Yb1 H9B 80.6 . . ?
H7A Yb1 H9B 80.8 . . ?
H7B Yb1 H9B 59.3 . . ?
H8A Yb1 H9B 98.2 . . ?
H8B Yb1 H9B 109.5 . . ?
H9A Yb1 H9B 30.0 . . ?
C1 O2 Yb1 139.8(8) . 2_766 ?
C4 O3 Yb1 92.5(8) . . ?
C4 O4 Yb1 93.1(8) . . ?
C12 O5 Yb1 119.2(8) . 2_676 ?
C12 O6 Yb1 118.9(8) . . ?
Yb1 O7 H7A 109.5 . . ?
Yb1 O7 H7B 109.2 . . ?
H7A O7 H7B 109.4 . . ?
Yb1 O8 H8A 109.7 . . ?
Yb1 O8 H8B 109.0 . . ?
H8A O8 H8B 109.4 . . ?
Yb1 O9 H9A 109.4 . . ?
Yb1 O9 H9B 109.9 . . ?
H9A O9 H9B 109.0 . . ?
H12A O12 H12B 115.1 . . ?
H13B O13 H13A 107.5 . . ?
H10A O10 H10B 111(10) . . ?
H11A O11 H11B 109.3 . . ?
C2 N1 C11 118.3(12) . . ?
O2 C1 O1 125.7(12) . . ?
O2 C1 C2 117.7(11) . . ?
O1 C1 C2 116.4(11) . . ?
N1 C2 C3 123.3(11) . . ?
N1 C2 C1 112.8(11) . . ?
C3 C2 C1 123.8(11) . . ?
C5 C3 C2 118.0(12) . . ?
C5 C3 C4 122.2(13) . . ?
C2 C3 C4 119.7(11) . . ?
O3 C4 O4 120.2(12) . . ?
O3 C4 C3 122.2(11) . . ?
O4 C4 C3 117.4(12) . . ?
O3 C4 Yb1 61.0(7) . . ?
O4 C4 Yb1 59.2(7) . . ?
C3 C4 Yb1 175.9(9) . . ?
C3 C5 C6 120.0(13) . . ?
C3 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C5 C6 C11 118.6(13) . . ?
C5 C6 C7 123.2(15) . . ?
C11 C6 C7 118.2(15) . . ?
C8 C7 C6 120.9(18) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 120.7(17) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 H8 119.6 . . ?
C10 C9 C8 121.7(16) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 119.3(17) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
N1 C11 C6 121.8(13) . . ?
N1 C11 C10 119.1(14) . . ?
C6 C11 C10 119.1(14) . . ?
O5 C12 O6 126.7(12) . . ?
O5 C12 C12 117.8(14) . 2_676 ?
O6 C12 C12 115.5(13) . 2_676 ?
O5 C12 Yb1 40.7(6) . 2_676 ?
O6 C12 Yb1 167.3(9) . 2_676 ?
C12 C12 Yb1 77.2(9) 2_676 2_676 ?
O5 C12 Yb1 167.4(9) . . ?
O6 C12 Yb1 40.7(6) . . ?
C12 C12 Yb1 74.8(9) 2_676 . ?
Yb1 C12 Yb1 152.0(5) 2_676 . ?

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
O7 Yb1 O3 C4 -100.6(9) . . . . ?
O9 Yb1 O3 C4 -174.1(10) . . . . ?
O8 Yb1 O3 C4 104.2(9) . . . . ?
O2 Yb1 O3 C4 -178.0(9) 2_766 . . . ?
O5 Yb1 O3 C4 -38.6(10) 2_676 . . . ?
O4 Yb1 O3 C4 1.3(8) . . . . ?
O6 Yb1 O3 C4 43.9(9) . . . . ?
C12 Yb1 O3 C4 -15.4(10) 2_676 . . . ?
C12 Yb1 O3 C4 20.1(10) . . . . ?
O7 Yb1 O4 C4 73.8(9) . . . . ?
O9 Yb1 O4 C4 174.2(10) . . . . ?
O8 Yb1 O4 C4 -75.6(9) . . . . ?
O2 Yb1 O4 C4 -0.2(11) 2_766 . . . ?
O5 Yb1 O4 C4 144.5(9) 2_676 . . . ?
O6 Yb1 O4 C4 -145.1(9) . . . . ?
O3 Yb1 O4 C4 -1.2(8) . . . . ?
C12 Yb1 O4 C4 165.1(10) 2_676 . . . ?
C12 Yb1 O4 C4 -165.8(9) . . . . ?
O7 Yb1 O6 C12 2.5(13) . . . . ?
O9 Yb1 O6 C12 83.4(10) . . . . ?
O8 Yb1 O6 C12 -177.8(11) . . . . ?
O2 Yb1 O6 C12 139.8(9) 2_766 . . . ?
O5 Yb1 O6 C12 1.3(9) 2_676 . . . ?
O4 Yb1 O6 C12 -78.9(10) . . . . ?
O3 Yb1 O6 C12 -112.9(10) . . . . ?
C4 Yb1 O6 C12 -94.6(10) . . . . ?
C12 Yb1 O6 C12 0.9(11) 2_676 . . . ?
Yb1 O2 C1 O1 4(2) 2_766 . . . ?
Yb1 O2 C1 C2 177.9(8) 2_766 . . . ?
C11 N1 C2 C3 -0.3(19) . . . . ?
C11 N1 C2 C1 -177.8(11) . . . . ?
O2 C1 C2 N1 -71.8(15) . . . . ?
O1 C1 C2 N1 102.9(14) . . . . ?
O2 C1 C2 C3 110.6(14) . . . . ?
O1 C1 C2 C3 -74.6(17) . . . . ?
N1 C2 C3 C5 -1(2) . . . . ?
C1 C2 C3 C5 176.5(13) . . . . ?
N1 C2 C3 C4 176.7(12) . . . . ?
C1 C2 C3 C4 -6(2) . . . . ?
Yb1 O3 C4 O4 -2.2(14) . . . . ?
Yb1 O3 C4 C3 -177.0(12) . . . . ?
Yb1 O4 C4 O3 2.2(15) . . . . ?
Yb1 O4 C4 C3 177.3(11) . . . . ?
C5 C3 C4 O3 158.1(15) . . . . ?
C2 C3 C4 O3 -19(2) . . . . ?
C5 C3 C4 O4 -17(2) . . . . ?
C2 C3 C4 O4 165.8(13) . . . . ?
C5 C3 C4 Yb1 18(14) . . . . ?
C2 C3 C4 Yb1 -160(13) . . . . ?
O7 Yb1 C4 O3 76.1(8) . . . . ?
O9 Yb1 C4 O3 86(8) . . . . ?
O8 Yb1 C4 O3 -72.9(9) . . . . ?
O2 Yb1 C4 O3 2.0(9) 2_766 . . . ?
O5 Yb1 C4 O3 147.2(8) 2_676 . . . ?
O4 Yb1 C4 O3 -177.8(15) . . . . ?
O6 Yb1 C4 O3 -143.0(8) . . . . ?
C12 Yb1 C4 O3 167.5(8) 2_676 . . . ?
C12 Yb1 C4 O3 -163.8(8) . . . . ?
O7 Yb1 C4 O4 -106.1(9) . . . . ?
O9 Yb1 C4 O4 -97(8) . . . . ?
O8 Yb1 C4 O4 104.9(9) . . . . ?
O2 Yb1 C4 O4 179.8(9) 2_766 . . . ?
O5 Yb1 C4 O4 -35.0(9) 2_676 . . . ?
O6 Yb1 C4 O4 34.8(9) . . . . ?
O3 Yb1 C4 O4 177.8(15) . . . . ?
C12 Yb1 C4 O4 -14.6(9) 2_676 . . . ?
C12 Yb1 C4 O4 14.0(9) . . . . ?
O7 Yb1 C4 C3 -142(13) . . . . ?
O9 Yb1 C4 C3 -133(13) . . . . ?
O8 Yb1 C4 C3 69(13) . . . . ?
O2 Yb1 C4 C3 144(13) 2_766 . . . ?
O5 Yb1 C4 C3 -71(13) 2_676 . . . ?
O4 Yb1 C4 C3 -36(13) . . . . ?
O6 Yb1 C4 C3 -1(13) . . . . ?
O3 Yb1 C4 C3 142(14) . . . . ?
C12 Yb1 C4 C3 -51(13) 2_676 . . . ?
C12 Yb1 C4 C3 -22(13) . . . . ?
C2 C3 C5 C6 1(2) . . . . ?
C4 C3 C5 C6 -176.4(13) . . . . ?
C3 C5 C6 C11 0(2) . . . . ?
C3 C5 C6 C7 179.2(15) . . . . ?
C5 C6 C7 C8 -178.1(16) . . . . ?
C11 C6 C7 C8 1(2) . . . . ?
C6 C7 C8 C9 0(3) . . . . ?
C7 C8 C9 C10 -1(3) . . . . ?
C8 C9 C10 C11 2(3) . . . . ?
C2 N1 C11 C6 1(2) . . . . ?
C2 N1 C11 C10 -178.4(13) . . . . ?
C5 C6 C11 N1 -1(2) . . . . ?
C7 C6 C11 N1 179.7(14) . . . . ?
C5 C6 C11 C10 178.6(14) . . . . ?
C7 C6 C11 C10 -1(2) . . . . ?
C9 C10 C11 N1 178.9(15) . . . . ?
C9 C10 C11 C6 -1(2) . . . . ?
Yb1 O5 C12 O6 178.7(11) 2_676 . . . ?
Yb1 O5 C12 C12 0(2) 2_676 . . 2_676 ?
Yb1 O5 C12 Yb1 -180(4) 2_676 . . . ?
Yb1 O6 C12 O5 179.4(11) . . . . ?
Yb1 O6 C12 C12 -1.6(19) . . . 2_676 ?
Yb1 O6 C12 Yb1 -177(4) . . . 2_676 ?
O7 Yb1 C12 O5 180(4) . . . . ?
O9 Yb1 C12 O5 -95(5) . . . . ?
O8 Yb1 C12 O5 0(5) . . . . ?
O2 Yb1 C12 O5 -64(5) 2_766 . . . ?
O5 Yb1 C12 O5 180(5) 2_676 . . . ?
O4 Yb1 C12 O5 94(5) . . . . ?
O6 Yb1 C12 O5 -2(4) . . . . ?
O3 Yb1 C12 O5 79(5) . . . . ?
C4 Yb1 C12 O5 88(5) . . . . ?
C12 Yb1 C12 O5 179(5) 2_676 . . . ?
O7 Yb1 C12 O6 -178.1(9) . . . . ?
O9 Yb1 C12 O6 -92.9(10) . . . . ?
O8 Yb1 C12 O6 2.1(10) . . . . ?
O2 Yb1 C12 O6 -62.0(13) 2_766 . . . ?
O5 Yb1 C12 O6 -178.4(12) 2_676 . . . ?
O4 Yb1 C12 O6 96.4(10) . . . . ?
O3 Yb1 C12 O6 80.7(11) . . . . ?
C4 Yb1 C12 O6 89.7(10) . . . . ?
C12 Yb1 C12 O6 -178.5(18) 2_676 . . . ?
O7 Yb1 C12 C12 0.4(11) . . . 2_676 ?
O9 Yb1 C12 C12 85.6(10) . . . 2_676 ?
O8 Yb1 C12 C12 -179.4(10) . . . 2_676 ?
O2 Yb1 C12 C12 116.5(10) 2_766 . . 2_676 ?
O5 Yb1 C12 C12 0.1(8) 2_676 . . 2_676 ?
O4 Yb1 C12 C12 -85.1(10) . . . 2_676 ?
O6 Yb1 C12 C12 178.5(18) . . . 2_676 ?
O3 Yb1 C12 C12 -100.8(10) . . . 2_676 ?
C4 Yb1 C12 C12 -91.8(10) . . . 2_676 ?
O7 Yb1 C12 Yb1 0.4(11) . . . 2_676 ?
O9 Yb1 C12 Yb1 85.6(10) . . . 2_676 ?
O8 Yb1 C12 Yb1 -179.4(10) . . . 2_676 ?
O2 Yb1 C12 Yb1 116.5(10) 2_766 . . 2_676 ?
O5 Yb1 C12 Yb1 0.1(8) 2_676 . . 2_676 ?
O4 Yb1 C12 Yb1 -85.1(10) . . . 2_676 ?
O6 Yb1 C12 Yb1 178.5(18) . . . 2_676 ?
O3 Yb1 C12 Yb1 -100.8(10) . . . 2_676 ?
C4 Yb1 C12 Yb1 -91.8(10) . . . 2_676 ?
C12 Yb1 C12 Yb1 0.0 2_676 . . 2_676 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O7 H7A O10 0.85 1.92 2.732(14) 160.1 .
O7 H7B O1 0.85 2.04 2.709(13) 134.3 2_666
O8 H8A O6 0.85 2.31 2.754(13) 113.1 2_776
O8 H8B O1 0.85 1.80 2.630(13) 165.3 2_766
O9 H9A O12 0.86 2.00 2.72(2) 141.0 1_565
O12 H12A O4 0.85 1.98 2.80(2) 163.2 2_666
O13 H13B O11 0.85 2.02 2.71(3) 138.2 1_565
O13 H13A O11 0.85 2.11 2.95(3) 165.9 2_767
O10 H10A O3 0.98(19) 2.32(19) 2.989(16) 125(14) 2_766
O11 H11A N1 0.85 2.00 2.822(16) 161.6 .
O11 H11B O9 0.85 1.89 2.701(17) 159.9 2_766

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         1.140
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.251
_database_code_depnum_ccdc_archive 'CCDC 1003835'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H9 N O9 Yb, 2(H2 O)'
_chemical_formula_sum            'C12 H13 N O10 Yb'
_chemical_formula_weight         504.27

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'
Yb Yb -0.3850 5.5486 '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                   5.9187(6)
_cell_length_b                   10.3360(11)
_cell_length_c                   14.5617(16)
_cell_angle_alpha                101.2750(10)
_cell_angle_beta                 98.8080(10)
_cell_angle_gamma                106.0300(10)
_cell_volume                     819.14(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1796
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      25.39

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484
_exptl_absorpt_coefficient_mu    5.760
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.344
_exptl_absorpt_correction_T_max  0.562
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4246
_diffrn_reflns_av_R_equivalents  0.0204
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         25.20
_reflns_number_total             2894
_reflns_number_gt                2560
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0705P)²+1.6512P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2894
_refine_ls_number_parameters     250
_refine_ls_number_restraints     314
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0417
_refine_ls_wR_factor_ref         0.1145
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.106
_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
Yb1 Yb 1.00346(3) 1.196308(15) 0.451571(13) 0.02995(5) Uani 1 1 d . . .
N1 N -0.0610(10) 0.8058(7) 0.2019(3) 0.0504(18) Uani 0.575(3) 1 d PDU A 1
C2 C 0.1602(6) 0.8711(3) 0.2658(3) 0.0562(17) Uani 0.575(3) 1 d PD A 1
C3 C 0.3738(5) 0.9505(3) 0.2452(2) 0.0717(18) Uani 0.575(3) 1 d PDU A 1
C4 C 0.3584(10) 0.9541(5) 0.1498(4) 0.084(2) Uani 0.575(3) 1 d PDU A 1
H4 H 0.4948 1.0004 0.1307 0.100 Uiso 0.575(3) 1 calc PR A 1
C5 C 0.1386(11) 0.8885(11) 0.0809(4) 0.087(2) Uani 0.575(3) 1 d PDU A 1
C6 C 0.1388(10) 0.8859(13) -0.0156(4) 0.105(3) Uani 0.575(3) 1 d PDU A 1
H6 H 0.2772 0.9284 -0.0350 0.126 Uiso 0.575(3) 1 calc PR A 1
C7 C -0.0914(10) 0.8124(11) -0.0843(6) 0.116(3) Uani 0.575(3) 1 d PDU A 1
H7 H -0.1087 0.8240 -0.1464 0.139 Uiso 0.575(3) 1 calc PR A 1
C8 C -0.2858(17) 0.7251(11) -0.0590(5) 0.102(3) Uani 0.575(3) 1 d PDU A 1
H8 H -0.4197 0.6661 -0.1055 0.122 Uiso 0.575(3) 1 calc PR A 1
C9 C -0.2724(16) 0.7296(12) 0.0374(4) 0.085(2) Uani 0.575(3) 1 d PDU A 1
H9 H -0.4025 0.6758 0.0562 0.102 Uiso 0.575(3) 1 calc PR A 1
C10 C -0.0655(11) 0.8141(9) 0.1074(4) 0.068(2) Uani 0.575(3) 1 d PDU A 1
N1A N 0.0142(16) 0.7490(8) 0.1973(4) 0.0504(18) Uani 0.425(3) 1 d PDU A 2
C2A C 0.1602(6) 0.8711(3) 0.2658(3) 0.0562(17) Uani 0.425(3) 1 d PD A 2
C3A C 0.3738(5) 0.9505(3) 0.2452(2) 0.0717(18) Uani 0.425(3) 1 d PD A 2
C4A C 0.4139(11) 0.9015(5) 0.1510(4) 0.084(2) Uani 0.425(3) 1 d PDU A 2
H4AA H 0.5549 0.9508 0.1363 0.100 Uiso 0.425(3) 1 calc PR A 2
C5A C 0.2538(14) 0.7825(10) 0.0778(5) 0.087(2) Uani 0.425(3) 1 d PDU A 2
C6A C 0.2858(18) 0.7287(7) -0.0168(5) 0.105(3) Uani 0.425(3) 1 d PDU A 2
H6AA H 0.4188 0.7775 -0.0366 0.126 Uiso 0.425(3) 1 calc PR A 2
C7A C 0.1170(14) 0.5997(8) -0.0836(7) 0.116(3) Uani 0.425(3) 1 d PDU A 2
H7AA H 0.1459 0.5604 -0.1420 0.139 Uiso 0.425(3) 1 calc PR A 2
C8A C -0.0966(15) 0.5400(15) -0.0507(5) 0.102(3) Uani 0.425(3) 1 d PDU A 2
H8AA H -0.2152 0.4620 -0.0912 0.122 Uiso 0.425(3) 1 calc PR A 2
C9A C -0.1337(19) 0.5959(11) 0.0423(6) 0.085(2) Uani 0.425(3) 1 d PDU A 2
H9AA H -0.2754 0.5561 0.0607 0.102 Uiso 0.425(3) 1 calc PR A 2
C10A C 0.0459(13) 0.7109(10) 0.1046(5) 0.068(2) Uani 0.425(3) 1 d PDU A 2
C11 C 0.5915(8) 1.0395(5) 0.3187(3) 0.0382(13) Uani 1 1 d . . .
C1 C 0.1140(6) 0.8858(4) 0.3639(3) 0.0269(11) Uani 1 1 d . . .
C12 C 1.1286(6) 1.5245(4) 0.5305(3) 0.0256(10) Uani 1 1 d . . .
O3 O 0.5963(5) 1.0378(3) 0.40399(19) 0.0298(8) Uani 1 1 d . A .
O7 O 1.2690(5) 1.2845(3) 0.3573(2) 0.0453(10) Uani 1 1 d . . .
H7B H 1.4142 1.3184 0.3910 0.068 Uiso 1 1 d R A .
H7C H 1.2290 1.3490 0.3363 0.068 Uiso 1 1 d R . .
O8 O 1.3714(5) 1.2116(3) 0.5469(2) 0.0376(9) Uani 1 1 d . . .
H8B H 1.4766 1.2912 0.5529 0.056 Uiso 1 1 d R A .
H8C H 1.4245 1.1469 0.5206 0.056 Uiso 1 1 d R . .
O4 O 0.7632(6) 1.1126(3) 0.2921(2) 0.0477(10) Uani 1 1 d . A .
O2 O 0.1116(5) 0.7865(3) 0.4006(2) 0.0384(9) Uani 1 1 d . . .
O10 O 0.2050(12) 0.5232(5) 0.3113(4) 0.118(2) Uani 1 1 d G . .
O1 O 0.0682(6) 0.9878(3) 0.4057(4) 0.0735(15) Uani 1 1 d . . .
O9 O 0.6133(13) 0.5798(9) 0.2530(5) 0.174(4) Uani 1 1 d G . .
O5 O 1.2183(5) 1.4308(3) 0.5412(2) 0.0364(9) Uani 1 1 d . A .
O6 O 1.2251(5) 1.6523(3) 0.5680(2) 0.0349(8) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1 2.283(4) 1_655 ?
Yb1 O8 2.344(3) . ?
Yb1 O2 2.344(3) 2_676 ?
Yb1 O7 2.355(3) . ?
Yb1 O6 2.364(3) 2_786 ?
Yb1 O4 2.385(3) . ?
Yb1 O5 2.398(2) . ?
Yb1 O3 2.415(2) . ?
Yb1 C11 2.731(4) . ?
Yb1 O1 3.080(5) 2_676 ?
Yb1 C1 3.093(4) 2_676 ?
Yb1 C12 3.165(4) 2_786 ?
Yb1 H8C 2.7600 . ?
N1 C2 1.389(6) . ?
N1 C10 1.391(7) . ?
C2 C3 1.415(4) . ?
C2 C1 1.481(6) . ?
C3 C4 1.386(7) . ?
C3 C11 1.481(5) . ?
C4 C5 1.416(7) . ?
C4 H4 0.9300 . ?
C5 C10 1.395(8) . ?
C5 C6 1.400(8) . ?
C6 C7 1.465(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.400(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.385(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(8) . ?
C9 H9 0.9300 . ?
N1A C10A 1.387(8) . ?
C4A C5A 1.442(8) . ?
C4A H4AA 0.9300 . ?
C5A C10A 1.404(9) . ?
C5A C6A 1.443(9) . ?
C6A C7A 1.477(7) . ?
C6A H6AA 0.9300 . ?
C7A C8A 1.442(10) . ?
C7A H7AA 0.9300 . ?
C8A C9A 1.439(10) . ?
C8A H8AA 0.9300 . ?
C9A C10A 1.397(9) . ?
C9A H9AA 0.9300 . ?
C11 O3 1.241(5) . ?
C11 O4 1.251(6) . ?
C1 O1 1.229(5) . ?
C1 O2 1.245(5) . ?
C1 Yb1 3.093(4) 2_676 ?
C12 O5 1.250(5) . ?
C12 O6 1.255(4) . ?
C12 C12 1.532(7) 2_786 ?
C12 Yb1 3.165(4) 2_786 ?
O7 H7B 0.8602 . ?
O7 H7C 0.8595 . ?
O8 H8B 0.8632 . ?
O8 H8C 0.8630 . ?
O2 Yb1 2.344(3) 2_676 ?
O1 Yb1 2.283(4) 1_455 ?
O1 Yb1 3.080(5) 2_676 ?
O6 Yb1 2.364(3) 2_786 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Yb1 O8 72.66(11) 1_655 . ?
O1 Yb1 O2 109.33(15) 1_655 2_676 ?
O8 Yb1 O2 81.98(11) . 2_676 ?
O1 Yb1 O7 88.14(14) 1_655 . ?
O8 Yb1 O7 79.94(11) . . ?
O2 Yb1 O7 149.71(9) 2_676 . ?
O1 Yb1 O6 150.80(11) 1_655 2_786 ?
O8 Yb1 O6 136.39(9) . 2_786 ?
O2 Yb1 O6 82.60(11) 2_676 2_786 ?
O7 Yb1 O6 94.02(12) . 2_786 ?
O1 Yb1 O4 79.27(15) 1_655 . ?
O8 Yb1 O4 143.47(12) . . ?
O2 Yb1 O4 130.16(11) 2_676 . ?
O7 Yb1 O4 76.19(11) . . ?
O6 Yb1 O4 73.04(11) 2_786 . ?
O1 Yb1 O5 139.93(11) 1_655 . ?
O8 Yb1 O5 68.63(10) . . ?
O2 Yb1 O5 75.37(11) 2_676 . ?
O7 Yb1 O5 75.48(11) . . ?
O6 Yb1 O5 68.06(9) 2_786 . ?
O4 Yb1 O5 129.32(12) . . ?
O1 Yb1 O3 78.52(10) 1_655 . ?
O8 Yb1 O3 137.43(10) . . ?
O2 Yb1 O3 78.75(9) 2_676 . ?
O7 Yb1 O3 130.16(10) . . ?
O6 Yb1 O3 77.92(9) 2_786 . ?
O4 Yb1 O3 54.26(10) . . ?
O5 Yb1 O3 139.26(10) . . ?
O1 Yb1 C11 76.94(14) 1_655 . ?
O8 Yb1 C11 149.33(13) . . ?
O2 Yb1 C11 104.70(12) 2_676 . ?
O7 Yb1 C11 103.25(12) . . ?
O6 Yb1 C11 74.22(12) 2_786 . ?
O4 Yb1 C11 27.25(13) . . ?
O5 Yb1 C11 141.98(13) . . ?
O3 Yb1 C11 27.02(12) . . ?
O1 Yb1 O1 65.09(18) 1_655 2_676 ?
O8 Yb1 O1 68.29(10) . 2_676 ?
O2 Yb1 O1 44.26(11) 2_676 2_676 ?
O7 Yb1 O1 142.99(11) . 2_676 ?
O6 Yb1 O1 121.97(11) 2_786 2_676 ?
O4 Yb1 O1 119.67(10) . 2_676 ?
O5 Yb1 O1 108.19(10) . 2_676 ?
O3 Yb1 O1 71.42(9) . 2_676 ?
C11 Yb1 O1 95.34(12) . 2_676 ?
O1 Yb1 C1 88.06(15) 1_655 2_676 ?
O8 Yb1 C1 73.81(10) . 2_676 ?
O2 Yb1 C1 21.30(11) 2_676 2_676 ?
O7 Yb1 C1 153.41(10) . 2_676 ?
O6 Yb1 C1 101.97(11) 2_786 2_676 ?
O4 Yb1 C1 128.70(10) . 2_676 ?
O5 Yb1 C1 90.86(10) . 2_676 ?
O3 Yb1 C1 74.57(9) . 2_676 ?
C11 Yb1 C1 101.49(12) . 2_676 ?
O1 Yb1 C1 22.97(10) 2_676 2_676 ?
O1 Yb1 C12 168.20(14) 1_655 2_786 ?
O8 Yb1 C12 116.39(9) . 2_786 ?
O2 Yb1 C12 80.31(11) 2_676 2_786 ?
O7 Yb1 C12 86.22(12) . 2_786 ?
O6 Yb1 C12 20.33(8) 2_786 2_786 ?
O4 Yb1 C12 89.31(11) . 2_786 ?
O5 Yb1 C12 47.82(9) . 2_786 ?
O3 Yb1 C12 97.29(9) . 2_786 ?
C11 Yb1 C12 94.27(12) . 2_786 ?
O1 Yb1 C12 124.34(11) 2_676 2_786 ?
C1 Yb1 C12 101.55(11) 2_676 2_786 ?
O1 Yb1 H8C 56.5 1_655 . ?
O8 Yb1 H8C 17.1 . . ?
O2 Yb1 H8C 93.4 2_676 . ?
O7 Yb1 H8C 75.5 . . ?
O6 Yb1 H8C 151.7 2_786 . ?
O4 Yb1 H8C 127.4 . . ?
O5 Yb1 H8C 83.8 . . ?
O3 Yb1 H8C 128.9 . . ?
C11 Yb1 H8C 133.4 . . ?
O1 Yb1 H8C 68.6 2_676 . ?
C1 Yb1 H8C 80.5 2_676 . ?
C12 Yb1 H8C 131.4 2_786 . ?
C2 N1 C10 115.7(5) . . ?
N1 C2 C3 126.4(4) . . ?
N1 C2 C1 107.2(4) . . ?
C3 C2 C1 123.3(3) . . ?
C4 C3 C2 115.0(3) . . ?
C4 C3 C11 120.1(4) . . ?
C2 C3 C11 124.4(3) . . ?
C3 C4 C5 121.2(5) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C10 C5 C6 120.8(5) . . ?
C10 C5 C4 120.2(5) . . ?
C6 C5 C4 118.5(6) . . ?
C5 C6 C7 116.2(6) . . ?
C5 C6 H6 121.9 . . ?
C7 C6 H6 121.9 . . ?
C8 C7 C6 121.9(8) . . ?
C8 C7 H7 119.1 . . ?
C6 C7 H7 119.1 . . ?
C9 C8 C7 117.8(7) . . ?
C9 C8 H8 121.1 . . ?
C7 C8 H8 121.1 . . ?
C8 C9 C10 121.2(7) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
N1 C10 C5 121.3(5) . . ?
N1 C10 C9 117.5(6) . . ?
C5 C10 C9 120.7(6) . . ?
C5A C4A H4AA 117.2 . . ?
C10A C5A C4A 114.7(6) . . ?
C10A C5A C6A 117.5(6) . . ?
C4A C5A C6A 127.8(7) . . ?
C5A C6A C7A 123.0(8) . . ?
C5A C6A H6AA 118.5 . . ?
C7A C6A H6AA 118.5 . . ?
C8A C7A C6A 114.3(8) . . ?
C8A C7A H7AA 122.9 . . ?
C6A C7A H7AA 122.9 . . ?
C9A C8A C7A 122.7(9) . . ?
C9A C8A H8AA 118.6 . . ?
C7A C8A H8AA 118.6 . . ?
C10A C9A C8A 119.1(9) . . ?
C10A C9A H9AA 120.5 . . ?
C8A C9A H9AA 120.5 . . ?
N1A C10A C9A 116.4(7) . . ?
N1A C10A C5A 120.6(6) . . ?
C9A C10A C5A 122.9(7) . . ?
O3 C11 O4 122.9(4) . . ?
O3 C11 C3 118.6(4) . . ?
O4 C11 C3 118.5(4) . . ?
O3 C11 Yb1 62.16(19) . . ?
O4 C11 Yb1 60.8(2) . . ?
C3 C11 Yb1 177.6(3) . . ?
O1 C1 O2 121.0(5) . . ?
O1 C1 C2 122.1(4) . . ?
O2 C1 C2 116.8(4) . . ?
O1 C1 Yb1 77.9(3) . 2_676 ?
O2 C1 Yb1 43.1(2) . 2_676 ?
C2 C1 Yb1 159.3(3) . 2_676 ?
O5 C12 O6 126.2(3) . . ?
O5 C12 C12 115.8(4) . 2_786 ?
O6 C12 C12 117.9(4) . 2_786 ?
O5 C12 Yb1 166.2(2) . 2_786 ?
O6 C12 Yb1 40.9(2) . 2_786 ?
C12 C12 Yb1 77.1(3) 2_786 2_786 ?
O5 C12 Yb1 41.10(16) . . ?
O6 C12 Yb1 166.9(3) . . ?
C12 C12 Yb1 75.0(3) 2_786 . ?
Yb1 C12 Yb1 152.13(12) 2_786 . ?
C11 O3 Yb1 90.8(2) . . ?
Yb1 O7 H7B 110.1 . . ?
Yb1 O7 H7C 109.7 . . ?
H7B O7 H7C 109.0 . . ?
Yb1 O8 H8B 110.1 . . ?
Yb1 O8 H8C 110.0 . . ?
H8B O8 H8C 108.8 . . ?
C11 O4 Yb1 92.0(3) . . ?
C1 O2 Yb1 115.6(3) . 2_676 ?
C1 O1 Yb1 166.0(4) . 1_455 ?
C1 O1 Yb1 79.1(3) . 2_676 ?
Yb1 O1 Yb1 114.91(18) 1_455 2_676 ?
C12 O5 Yb1 118.9(2) . . ?
C12 O6 Yb1 118.8(2) . 2_786 ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        25.20
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         1.399
_refine_diff_density_min         -1.346
_refine_diff_density_rms         0.202
_database_code_depnum_ccdc_archive 'CCDC 1003836'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_CCDC1003837(3)

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H12 N O11 Yb'
_chemical_formula_weight         531.28

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'
Yb Yb -0.3850 5.5486 '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                   7.0405(10)
_cell_length_b                   10.0943(14)
_cell_length_c                   12.0712(17)
_cell_angle_alpha                104.103(2)
_cell_angle_beta                 101.500(2)
_cell_angle_gamma                105.459(2)
_cell_volume                     769.20(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1537
_cell_measurement_theta_min      2.20
_cell_measurement_theta_max      23.94

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.294
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             510
_exptl_absorpt_coefficient_mu    6.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.276
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4078
_diffrn_reflns_av_R_equivalents  0.0226
_diffrn_reflns_av_sigmaI/netI    0.0516
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.81
_diffrn_reflns_theta_max         25.66
_reflns_number_total             2857
_reflns_number_gt                2474
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0521P)²+3.0232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2857
_refine_ls_number_parameters     240
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0388
_refine_ls_wR_factor_ref         0.0984
_refine_ls_wR_factor_gt          0.0933
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_restrained_S_all      1.028
_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
O8 O 0.5716(8) 1.1858(6) 0.5186(5) 0.0278(13) Uani 1 1 d . . .
O6 O 0.4866(8) 0.3647(5) 0.3749(4) 0.0225(12) Uani 1 1 d . . .
O9 O 0.9802(9) 0.7085(6) 0.6710(6) 0.0406(17) Uani 1 1 d . . .
H9A H 1.1047 0.7608 0.6861 0.061 Uiso 1 1 d R . .
H9B H 0.9577 0.6273 0.6200 0.061 Uiso 1 1 d R . .
Yb1 Yb 0.75920(5) 0.82674(3) 0.59204(3) 0.02211(13) Uani 1 1 d . . .
O4 O 0.8160(9) 0.8624(6) 0.4169(5) 0.0266(13) Uani 1 1 d . . .
O3 O 0.9092(8) 1.0165(6) 0.3194(5) 0.0228(12) Uani 1 1 d . . .
O5 O 0.6863(8) 0.5965(5) 0.4471(4) 0.0214(11) Uani 1 1 d . . .
O10 O 0.7570(9) 0.9121(7) 0.7927(5) 0.0335(14) Uani 1 1 d . . .
H10A H 0.8756 0.9709 0.8341 0.050 Uiso 1 1 d R . .
H10B H 0.7269 0.8410 0.8195 0.050 Uiso 1 1 d R . .
O7 O 0.7299(9) 1.0630(6) 0.6123(5) 0.0297(13) Uani 1 1 d . . .
O1 O 0.6147(8) 1.1015(5) 0.1512(5) 0.0233(12) Uani 1 1 d . . .
O2 O 0.8185(8) 1.0107(6) 0.0595(5) 0.0251(12) Uani 1 1 d . . .
H2 H 0.8355 0.9319 0.0412 0.038 Uiso 1 1 calc R . .
N1 N 0.4307(9) 0.7626(6) 0.0198(5) 0.0172(13) Uani 1 1 d . . .
C11 C 0.7952(11) 0.9039(7) 0.3292(6) 0.0159(15) Uani 1 1 d . . .
C2 C 0.6243(11) 0.8064(8) 0.2176(6) 0.0170(15) Uani 1 1 d . . .
C1 C 0.5767(10) 0.8535(8) 0.1184(6) 0.0152(14) Uani 1 1 d . . .
C9 C 0.3280(11) 0.6186(8) 0.0080(6) 0.0182(15) Uani 1 1 d . . .
C8 C 0.1872(12) 0.5260(9) -0.0990(7) 0.0256(18) Uani 1 1 d . . .
H8 H 0.1578 0.5596 -0.1634 0.031 Uiso 1 1 calc R . .
C7 C 0.0926(12) 0.3857(10) -0.1083(8) 0.032(2) Uani 1 1 d . . .
H7 H -0.0013 0.3232 -0.1798 0.039 Uiso 1 1 calc R . .
C6 C 0.1347(12) 0.3346(9) -0.0122(9) 0.033(2) Uani 1 1 d . . .
H6 H 0.0683 0.2382 -0.0209 0.039 Uiso 1 1 calc R . .
C5 C 0.2717(12) 0.4229(9) 0.0948(8) 0.0280(18) Uani 1 1 d . . .
H5 H 0.2975 0.3869 0.1582 0.034 Uiso 1 1 calc R . .
C4 C 0.3737(11) 0.5696(8) 0.1078(7) 0.0200(16) Uani 1 1 d . . .
C3 C 0.5198(11) 0.6683(8) 0.2127(6) 0.0182(15) Uani 1 1 d . . .
H3 H 0.5461 0.6395 0.2801 0.022 Uiso 1 1 calc R . .
C12 C 0.5509(11) 0.4876(8) 0.4488(6) 0.0167(15) Uani 1 1 d . . .
C13 C 0.5886(12) 1.0696(8) 0.5385(7) 0.0230(17) Uani 1 1 d . . .
C10 C 0.6837(11) 1.0039(8) 0.1101(6) 0.0184(16) Uani 1 1 d . . .
O11 O 0.0594(10) 0.5715(6) 0.3817(6) 0.0362(14) Uani 1 1 d G . .
H11A H -0.0304 0.5908 0.4145 0.054 Uiso 1 1 d G . .
H11B H 0.1654 0.6465 0.4037 0.054 Uiso 1 1 d G . .


_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
O8 C13 1.284(9) . ?
O8 Yb1 2.397(5) 2_676 ?
O6 C12 1.241(9) . ?
O6 Yb1 2.400(5) 2_666 ?
O9 Yb1 2.388(5) . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8500 . ?
Yb1 O3 2.304(5) 2_776 ?
Yb1 O4 2.321(5) . ?
Yb1 O10 2.369(5) . ?
Yb1 O8 2.397(5) 2_676 ?
Yb1 O5 2.398(5) . ?
Yb1 O6 2.400(5) 2_666 ?
Yb1 O7 2.406(5) . ?
Yb1 C13 3.147(7) . ?
Yb1 C12 3.193(7) 2_666 ?
Yb1 C13 3.195(8) 2_676 ?
Yb1 C12 3.207(7) . ?
O4 C11 1.227(9) . ?
O3 C11 1.252(9) . ?
O3 Yb1 2.304(5) 2_776 ?
O5 C12 1.255(9) . ?
O10 H10A 0.8509 . ?
O10 H10B 0.8508 . ?
O7 C13 1.224(9) . ?
O1 C10 1.251(9) . ?
O2 C10 1.223(9) . ?
O2 H2 0.8200 . ?
N1 C1 1.339(9) . ?
N1 C9 1.398(9) . ?
C11 C2 1.519(9) . ?
C2 C3 1.372(10) . ?
C2 C1 1.405(10) . ?
C1 C10 1.541(10) . ?
C9 C8 1.390(10) . ?
C9 C4 1.420(10) . ?
C8 C7 1.361(12) . ?
C8 H8 0.9300 . ?
C7 C6 1.391(13) . ?
C7 H7 0.9300 . ?
C6 C5 1.370(12) . ?
C6 H6 0.9300 . ?
C5 C4 1.418(11) . ?
C5 H5 0.9300 . ?
C4 C3 1.405(10) . ?
C3 H3 0.9300 . ?
C12 C12 1.550(14) 2_666 ?
C12 Yb1 3.193(7) 2_666 ?
C13 C13 1.537(15) 2_676 ?
C13 Yb1 3.195(7) 2_676 ?
O11 H11A 0.8501 . ?
O11 H11B 0.8500 . ?

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
C13 O8 Yb1 117.2(5) . 2_676 ?
C12 O6 Yb1 119.1(4) . 2_666 ?
Yb1 O9 H9A 109.5 . . ?
Yb1 O9 H9B 109.2 . . ?
H9A O9 H9B 109.5 . . ?
O3 Yb1 O4 84.94(19) 2_776 . ?
O3 Yb1 O10 78.3(2) 2_776 . ?
O4 Yb1 O10 152.4(2) . . ?
O3 Yb1 O9 68.49(19) 2_776 . ?
O4 Yb1 O9 110.7(2) . . ?
O10 Yb1 O9 83.4(2) . . ?
O3 Yb1 O8 141.78(18) 2_776 2_676 ?
O4 Yb1 O8 76.9(2) . 2_676 ?
O10 Yb1 O8 103.2(2) . 2_676 ?
O9 Yb1 O8 149.6(2) . 2_676 ?
O3 Yb1 O5 121.40(18) 2_776 . ?
O4 Yb1 O5 70.79(18) . . ?
O10 Yb1 O5 136.79(19) . . ?
O9 Yb1 O5 71.89(19) . . ?
O8 Yb1 O5 83.97(18) 2_676 . ?
O3 Yb1 O6 139.55(18) 2_776 2_666 ?
O4 Yb1 O6 130.96(18) . 2_666 ?
O10 Yb1 O6 73.53(19) . 2_666 ?
O9 Yb1 O6 79.8(2) . 2_666 ?
O8 Yb1 O6 73.93(19) 2_676 2_666 ?
O5 Yb1 O6 67.69(17) . 2_666 ?
O3 Yb1 O7 75.68(19) 2_776 . ?
O4 Yb1 O7 78.4(2) . . ?
O10 Yb1 O7 76.3(2) . . ?
O9 Yb1 O7 141.67(19) . . ?
O8 Yb1 O7 67.91(18) 2_676 . ?
O5 Yb1 O7 142.20(18) . . ?
O6 Yb1 O7 123.4(2) 2_666 . ?
O3 Yb1 C13 93.69(19) 2_776 . ?
O4 Yb1 C13 70.1(2) . . ?
O10 Yb1 C13 89.1(2) . . ?
O9 Yb1 C13 161.7(2) . . ?
O8 Yb1 C13 48.58(18) 2_676 . ?
O5 Yb1 C13 123.52(19) . . ?
O6 Yb1 C13 114.0(2) 2_666 . ?
O7 Yb1 C13 20.39(18) . . ?
O3 Yb1 C12 145.17(17) 2_776 2_666 ?
O4 Yb1 C12 113.02(18) . 2_666 ?
O10 Yb1 C12 92.9(2) . 2_666 ?
O9 Yb1 C12 77.09(19) . 2_666 ?
O8 Yb1 C12 72.96(18) 2_676 2_666 ?
O5 Yb1 C12 47.95(17) . 2_666 ?
O6 Yb1 C12 19.85(17) 2_666 2_666 ?
O7 Yb1 C12 135.34(19) . 2_666 ?
C13 Yb1 C12 120.06(19) . 2_666 ?
O3 Yb1 C13 120.85(19) 2_776 2_676 ?
O4 Yb1 C13 69.3(2) . 2_676 ?
O10 Yb1 C13 100.8(2) . 2_676 ?
O9 Yb1 C13 170.23(19) . 2_676 ?
O8 Yb1 C13 20.94(19) 2_676 2_676 ?
O5 Yb1 C13 99.42(18) . 2_676 ?
O6 Yb1 C13 92.9(2) 2_666 2_676 ?
O7 Yb1 C13 48.06(19) . 2_676 ?
C13 Yb1 C13 28.0(3) . 2_676 ?
C12 Yb1 C13 93.82(19) 2_666 2_676 ?
O3 Yb1 C12 135.43(18) 2_776 . ?
O4 Yb1 C12 88.07(18) . . ?
O10 Yb1 C12 119.2(2) . . ?
O9 Yb1 C12 73.20(19) . . ?
O8 Yb1 C12 77.82(18) 2_676 . ?
O5 Yb1 C12 19.93(18) . . ?
O6 Yb1 C12 47.83(17) 2_666 . ?
O7 Yb1 C12 145.12(18) . . ?
C13 Yb1 C12 124.80(19) . . ?
C12 Yb1 C12 28.0(2) 2_666 . ?
C13 Yb1 C12 97.10(18) 2_676 . ?
C11 O4 Yb1 157.5(5) . . ?
C11 O3 Yb1 137.7(5) . 2_776 ?
C12 O5 Yb1 119.4(5) . . ?
Yb1 O10 H10A 109.2 . . ?
Yb1 O10 H10B 109.5 . . ?
H10A O10 H10B 109.4 . . ?
C13 O7 Yb1 116.4(5) . . ?
C10 O2 H2 109.5 . . ?
C1 N1 C9 123.0(6) . . ?
O4 C11 O3 126.3(7) . . ?
O4 C11 C2 118.1(6) . . ?
O3 C11 C2 115.5(6) . . ?
C3 C2 C1 119.7(6) . . ?
C3 C2 C11 119.1(6) . . ?
C1 C2 C11 121.1(6) . . ?
N1 C1 C2 119.5(6) . . ?
N1 C1 C10 115.0(6) . . ?
C2 C1 C10 125.5(6) . . ?
C8 C9 N1 120.7(7) . . ?
C8 C9 C4 121.2(7) . . ?
N1 C9 C4 118.1(6) . . ?
C7 C8 C9 119.2(8) . . ?
C7 C8 H8 120.4 . . ?
C9 C8 H8 120.4 . . ?
C8 C7 C6 120.8(7) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C5 C6 C7 121.6(8) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C5 C4 119.2(8) . . ?
C6 C5 H5 120.4 . . ?
C4 C5 H5 120.4 . . ?
C3 C4 C5 123.8(7) . . ?
C3 C4 C9 118.3(7) . . ?
C5 C4 C9 117.9(7) . . ?
C2 C3 C4 121.3(7) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
O6 C12 O5 126.6(7) . . ?
O6 C12 C12 117.3(8) . 2_666 ?
O5 C12 C12 116.0(8) . 2_666 ?
O6 C12 Yb1 41.1(3) . 2_666 ?
O5 C12 Yb1 167.3(5) . 2_666 ?
C12 C12 Yb1 76.5(5) 2_666 2_666 ?
O6 C12 Yb1 166.6(5) . . ?
O5 C12 Yb1 40.6(3) . . ?
C12 C12 Yb1 75.5(5) 2_666 . ?
Yb1 C12 Yb1 152.0(2) 2_666 . ?
O7 C13 O8 125.6(7) . . ?
O7 C13 C13 119.6(8) . 2_676 ?
O8 C13 C13 114.8(8) . 2_676 ?
O7 C13 Yb1 43.2(4) . . ?
O8 C13 Yb1 164.0(6) . . ?
C13 C13 Yb1 77.7(5) 2_676 . ?
O7 C13 Yb1 162.8(5) . 2_676 ?
O8 C13 Yb1 41.9(4) . 2_676 ?
C13 C13 Yb1 74.3(5) 2_676 2_676 ?
Yb1 C13 Yb1 152.0(3) . 2_676 ?
O2 C10 O1 128.4(7) . . ?
O2 C10 C1 115.9(6) . . ?
O1 C10 C1 115.6(7) . . ?
H11A O11 H11B 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 Yb1 O4 C11 -112.7(13) 2_776 . . . ?
O10 Yb1 O4 C11 -60.2(14) . . . . ?
O9 Yb1 O4 C11 -177.5(12) . . . . ?
O8 Yb1 O4 C11 33.4(12) 2_676 . . . ?
O5 Yb1 O4 C11 121.5(13) . . . . ?
O6 Yb1 O4 C11 88.1(13) 2_666 . . . ?
O7 Yb1 O4 C11 -36.4(13) . . . . ?
C13 Yb1 O4 C11 -17.0(12) . . . . ?
C12 Yb1 O4 C11 98.2(13) 2_666 . . . ?
C13 Yb1 O4 C11 13.0(12) 2_676 . . . ?
C12 Yb1 O4 C11 111.3(13) . . . . ?
O3 Yb1 O5 C12 139.9(5) 2_776 . . . ?
O4 Yb1 O5 C12 -148.9(5) . . . . ?
O10 Yb1 O5 C12 32.2(6) . . . . ?
O9 Yb1 O5 C12 90.6(5) . . . . ?
O8 Yb1 O5 C12 -70.7(5) 2_676 . . . ?
O6 Yb1 O5 C12 4.4(5) 2_666 . . . ?
O7 Yb1 O5 C12 -111.8(5) . . . . ?
C13 Yb1 O5 C12 -100.4(5) . . . . ?
C12 Yb1 O5 C12 1.8(6) 2_666 . . . ?
C13 Yb1 O5 C12 -84.8(5) 2_676 . . . ?
O3 Yb1 O7 C13 151.4(6) 2_776 . . . ?
O4 Yb1 O7 C13 63.7(6) . . . . ?
O10 Yb1 O7 C13 -127.4(6) . . . . ?
O9 Yb1 O7 C13 172.5(6) . . . . ?
O8 Yb1 O7 C13 -16.8(6) 2_676 . . . ?
O5 Yb1 O7 C13 28.1(8) . . . . ?
O6 Yb1 O7 C13 -68.1(6) 2_666 . . . ?
C12 Yb1 O7 C13 -47.4(7) 2_666 . . . ?
C13 Yb1 O7 C13 -8.8(7) 2_676 . . . ?
C12 Yb1 O7 C13 -5.5(8) . . . . ?
Yb1 O4 C11 O3 98.6(14) . . . . ?
Yb1 O4 C11 C2 -85.8(13) . . . . ?
Yb1 O3 C11 O4 21.6(13) 2_776 . . . ?
Yb1 O3 C11 C2 -154.1(5) 2_776 . . . ?
O4 C11 C2 C3 -9.4(10) . . . . ?
O3 C11 C2 C3 166.7(7) . . . . ?
O4 C11 C2 C1 172.8(7) . . . . ?
O3 C11 C2 C1 -11.1(10) . . . . ?
C9 N1 C1 C2 -3.2(10) . . . . ?
C9 N1 C1 C10 175.2(6) . . . . ?
C3 C2 C1 N1 -0.5(10) . . . . ?
C11 C2 C1 N1 177.3(6) . . . . ?
C3 C2 C1 C10 -178.7(7) . . . . ?
C11 C2 C1 C10 -0.9(11) . . . . ?
C1 N1 C9 C8 -175.8(7) . . . . ?
C1 N1 C9 C4 3.5(10) . . . . ?
N1 C9 C8 C7 178.8(7) . . . . ?
C4 C9 C8 C7 -0.5(11) . . . . ?
C9 C8 C7 C6 0.3(12) . . . . ?
C8 C7 C6 C5 0.1(13) . . . . ?
C7 C6 C5 C4 -0.3(12) . . . . ?
C6 C5 C4 C3 -178.7(7) . . . . ?
C6 C5 C4 C9 0.1(11) . . . . ?
C8 C9 C4 C3 179.1(7) . . . . ?
N1 C9 C4 C3 -0.2(10) . . . . ?
C8 C9 C4 C5 0.3(11) . . . . ?
N1 C9 C4 C5 -179.0(7) . . . . ?
C1 C2 C3 C4 3.8(11) . . . . ?
C11 C2 C3 C4 -174.1(6) . . . . ?
C5 C4 C3 C2 175.4(7) . . . . ?
C9 C4 C3 C2 -3.4(11) . . . . ?
Yb1 O6 C12 O5 176.1(5) 2_666 . . . ?
Yb1 O6 C12 C12 -6.4(10) 2_666 . . 2_666 ?
Yb1 O6 C12 Yb1 -168.1(19) 2_666 . . . ?
Yb1 O5 C12 O6 174.4(6) . . . . ?
Yb1 O5 C12 C12 -3.0(10) . . . 2_666 ?
Yb1 O5 C12 Yb1 -173.9(19) . . . 2_666 ?
O3 Yb1 C12 O6 -71(2) 2_776 . . . ?
O4 Yb1 C12 O6 10(2) . . . . ?
O10 Yb1 C12 O6 -175(2) . . . . ?
O9 Yb1 C12 O6 -103(2) . . . . ?
O8 Yb1 C12 O6 87(2) 2_676 . . . ?
O5 Yb1 C12 O6 -20(2) . . . . ?
O6 Yb1 C12 O6 166(2) 2_666 . . . ?
O7 Yb1 C12 O6 76(2) . . . . ?
C13 Yb1 C12 O6 74(2) . . . . ?
C12 Yb1 C12 O6 163(3) 2_666 . . . ?
C13 Yb1 C12 O6 78(2) 2_676 . . . ?
O3 Yb1 C12 O5 -51.6(6) 2_776 . . . ?
O4 Yb1 C12 O5 29.2(5) . . . . ?
O10 Yb1 C12 O5 -155.3(5) . . . . ?
O9 Yb1 C12 O5 -83.1(5) . . . . ?
O8 Yb1 C12 O5 106.3(5) 2_676 . . . ?
O6 Yb1 C12 O5 -174.5(6) 2_666 . . . ?
O7 Yb1 C12 O5 95.6(6) . . . . ?
C13 Yb1 C12 O5 93.2(5) . . . . ?
C12 Yb1 C12 O5 -177.2(9) 2_666 . . . ?
C13 Yb1 C12 O5 98.1(5) 2_676 . . . ?
O3 Yb1 C12 C12 125.6(5) 2_776 . . 2_666 ?
O4 Yb1 C12 C12 -153.6(5) . . . 2_666 ?
O10 Yb1 C12 C12 21.9(6) . . . 2_666 ?
O9 Yb1 C12 C12 94.1(5) . . . 2_666 ?
O8 Yb1 C12 C12 -76.6(5) 2_676 . . 2_666 ?
O5 Yb1 C12 C12 177.2(9) . . . 2_666 ?
O6 Yb1 C12 C12 2.7(4) 2_666 . . 2_666 ?
O7 Yb1 C12 C12 -87.3(6) . . . 2_666 ?
C13 Yb1 C12 C12 -89.6(5) . . . 2_666 ?
C13 Yb1 C12 C12 -84.8(5) 2_676 . . 2_666 ?
O3 Yb1 C12 Yb1 125.6(5) 2_776 . . 2_666 ?
O4 Yb1 C12 Yb1 -153.6(5) . . . 2_666 ?
O10 Yb1 C12 Yb1 21.9(6) . . . 2_666 ?
O9 Yb1 C12 Yb1 94.1(5) . . . 2_666 ?
O8 Yb1 C12 Yb1 -76.6(5) 2_676 . . 2_666 ?
O5 Yb1 C12 Yb1 177.2(9) . . . 2_666 ?
O6 Yb1 C12 Yb1 2.7(4) 2_666 . . 2_666 ?
O7 Yb1 C12 Yb1 -87.3(6) . . . 2_666 ?
C13 Yb1 C12 Yb1 -89.6(5) . . . 2_666 ?
C12 Yb1 C12 Yb1 0.0 2_666 . . 2_666 ?
C13 Yb1 C12 Yb1 -84.8(5) 2_676 . . 2_666 ?
Yb1 O7 C13 O8 -164.6(6) . . . . ?
Yb1 O7 C13 C13 15.8(12) . . . 2_676 ?
Yb1 O7 C13 Yb1 157.2(17) . . . 2_676 ?
Yb1 O8 C13 O7 -164.2(7) 2_676 . . . ?
Yb1 O8 C13 C13 15.4(11) 2_676 . . 2_676 ?
Yb1 O8 C13 Yb1 154.8(17) 2_676 . . . ?
O3 Yb1 C13 O7 -27.7(6) 2_776 . . . ?
O4 Yb1 C13 O7 -111.0(6) . . . . ?
O10 Yb1 C13 O7 50.5(6) . . . . ?
O9 Yb1 C13 O7 -15.0(11) . . . . ?
O8 Yb1 C13 O7 159.1(7) 2_676 . . . ?
O5 Yb1 C13 O7 -159.7(6) . . . . ?
O6 Yb1 C13 O7 122.0(6) 2_666 . . . ?
C12 Yb1 C13 O7 143.3(6) 2_666 . . . ?
C13 Yb1 C13 O7 165.9(11) 2_676 . . . ?
C12 Yb1 C13 O7 176.2(6) . . . . ?
O3 Yb1 C13 O8 24(2) 2_776 . . . ?
O4 Yb1 C13 O8 -60(2) . . . . ?
O10 Yb1 C13 O8 102(2) . . . . ?
O9 Yb1 C13 O8 36(2) . . . . ?
O8 Yb1 C13 O8 -150(2) 2_676 . . . ?
O5 Yb1 C13 O8 -108(2) . . . . ?
O6 Yb1 C13 O8 173(2) 2_666 . . . ?
O7 Yb1 C13 O8 51.2(19) . . . . ?
C12 Yb1 C13 O8 -165.5(19) 2_666 . . . ?
C13 Yb1 C13 O8 -143(2) 2_676 . . . ?
C12 Yb1 C13 O8 -133(2) . . . . ?
O3 Yb1 C13 C13 166.3(6) 2_776 . . 2_676 ?
O4 Yb1 C13 C13 83.1(6) . . . 2_676 ?
O10 Yb1 C13 C13 -115.4(6) . . . 2_676 ?
O9 Yb1 C13 C13 179.1(6) . . . 2_676 ?
O8 Yb1 C13 C13 -6.8(5) 2_676 . . 2_676 ?
O5 Yb1 C13 C13 34.3(7) . . . 2_676 ?
O6 Yb1 C13 C13 -43.9(6) 2_666 . . 2_676 ?
O7 Yb1 C13 C13 -165.9(11) . . . 2_676 ?
C12 Yb1 C13 C13 -22.7(7) 2_666 . . 2_676 ?
C12 Yb1 C13 C13 10.2(7) . . . 2_676 ?
O3 Yb1 C13 Yb1 166.3(6) 2_776 . . 2_676 ?
O4 Yb1 C13 Yb1 83.1(6) . . . 2_676 ?
O10 Yb1 C13 Yb1 -115.4(6) . . . 2_676 ?
O9 Yb1 C13 Yb1 179.1(6) . . . 2_676 ?
O8 Yb1 C13 Yb1 -6.8(5) 2_676 . . 2_676 ?
O5 Yb1 C13 Yb1 34.3(7) . . . 2_676 ?
O6 Yb1 C13 Yb1 -43.9(6) 2_666 . . 2_676 ?
O7 Yb1 C13 Yb1 -165.9(11) . . . 2_676 ?
C12 Yb1 C13 Yb1 -22.7(7) 2_666 . . 2_676 ?
C13 Yb1 C13 Yb1 0.0 2_676 . . 2_676 ?
C12 Yb1 C13 Yb1 10.2(7) . . . 2_676 ?
N1 C1 C10 O2 -80.3(8) . . . . ?
C2 C1 C10 O2 97.9(8) . . . . ?
N1 C1 C10 O1 96.5(7) . . . . ?
C2 C1 C10 O1 -85.3(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_theta_full        25.66
_diffrn_measured_fraction_theta_full 0.976
_refine_diff_density_max         1.538
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.199
_database_code_depnum_ccdc_archive 'CCDC 1003837'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_c

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H26 N2 O23 Yb2'
_chemical_formula_weight         1080.57

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'
Yb Yb -0.3850 5.5486 '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                   7.575(4)
_cell_length_b                   9.851(5)
_cell_length_c                   12.196(6)
_cell_angle_alpha                104.315(6)
_cell_angle_beta                 106.679(6)
_cell_angle_gamma                101.612(6)
_cell_volume                     807.5(7)
_cell_formula_units_Z            1
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1538
_cell_measurement_theta_min      2.56
_cell_measurement_theta_max      21.93

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.222
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             520
_exptl_absorpt_coefficient_mu    5.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.315
_exptl_absorpt_correction_T_max  0.525
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            4230
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0593
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.24
_reflns_number_total             2873
_reflns_number_gt                2499
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 The DFIX command is used to fix the distances between two named atoms, 
 such as O12 H12A, O12 H12B, O10 H10A, O10 H10B,O11 H11A, O11 H11B, O9 H9A, 
 O9 H9B, H12A H12B, H11A H11B, H10A H10B, H9A H9B to add hydrogen atoms of 
 the water molecules.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0379P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2873
_refine_ls_number_parameters     260
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0362
_refine_ls_wR_factor_ref         0.0809
_refine_ls_wR_factor_gt          0.0760
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.039
_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
Yb1 Yb 0.26824(4) 0.31430(3) 0.07070(3) 0.02354(12) Uani 1 1 d . . .
O1 O 0.3396(7) 0.4209(5) 0.2739(4) 0.0328(12) Uani 1 1 d . . .
O2 O 0.6004(8) 0.4280(5) 0.4195(5) 0.0411(14) Uani 1 1 d . . .
O3 O 0.5824(7) 0.4726(5) 0.1441(4) 0.0266(11) Uani 1 1 d . . .
O4 O 0.7019(8) 0.6737(5) 0.1070(4) 0.0373(14) Uani 1 1 d . . .
O5 O 0.0738(7) 0.1485(5) 0.1311(4) 0.0255(11) Uani 1 1 d . . .
O6 O -0.1328(7) -0.0731(5) 0.0782(4) 0.0305(12) Uani 1 1 d . . .
O7 O -0.0505(7) 0.3120(5) -0.0247(4) 0.0302(12) Uani 1 1 d . . .
O8 O -0.2404(7) 0.4437(5) -0.0902(5) 0.0301(12) Uani 1 1 d . . .
O9 O 0.4847(7) 0.1858(5) 0.1220(5) 0.0401(14) Uani 1 1 d D . .
H9A H 0.6052 0.2455 0.1735 0.060 Uiso 1 1 d RD . .
H9B H 0.4830 0.0975 0.1117 0.060 Uiso 1 1 d RD . .
O10 O 0.8670(9) 0.2834(9) 0.2581(7) 0.077(2) Uani 1 1 d D . .
H10A H 0.925(13) 0.367(7) 0.311(9) 0.116 Uiso 1 1 d D . .
H10B H 0.942(11) 0.239(10) 0.235(10) 0.116 Uiso 1 1 d D . .
O11 O 1.0000 0.5000 0.5000 0.192(9) Uani 1 2 d SD . .
H11A H 1.10(4) 0.47(4) 0.51(5) 0.289 Uiso 0.50 1 d PD . .
H11B H 0.91(5) 0.45(6) 0.52(5) 0.289 Uiso 0.50 1 d PD . .
O12 O 0.4089(9) 0.9035(6) 0.1036(6) 0.0448(15) Uani 1 1 d D . .
H12A H 0.472(9) 0.868(8) 0.062(7) 0.067 Uiso 1 1 d D . .
H12B H 0.298(5) 0.846(7) 0.087(7) 0.067 Uiso 1 1 d D . .
N1 N 0.6148(9) 0.7356(6) 0.4800(5) 0.0306(15) Uani 1 1 d . . .
H1 H 0.5813 0.6976 0.5300 0.037 Uiso 1 1 calc R . .
C1 C 0.5043(11) 0.4824(8) 0.3526(7) 0.0279(17) Uani 1 1 d . . .
C2 C 0.5932(10) 0.6450(7) 0.3721(6) 0.0240(16) Uani 1 1 d . . .
C3 C 0.6507(10) 0.7018(7) 0.2897(6) 0.0239(16) Uani 1 1 d . . .
C4 C 0.6406(10) 0.6076(7) 0.1702(6) 0.0219(15) Uani 1 1 d . . .
C5 C 0.7219(9) 0.8525(7) 0.3209(6) 0.0238(16) Uani 1 1 d . . .
H5 H 0.7593 0.8914 0.2662 0.029 Uiso 1 1 calc R . .
C6 C 0.7393(10) 0.9477(7) 0.4318(7) 0.0276(17) Uani 1 1 d . . .
C7 C 0.8080(12) 1.1033(8) 0.4688(8) 0.045(2) Uani 1 1 d . . .
H7 H 0.8427 1.1491 0.4167 0.054 Uiso 1 1 calc R . .
C8 C 0.8228(12) 1.1846(8) 0.5806(10) 0.053(3) Uani 1 1 d . . .
H8 H 0.8673 1.2863 0.6039 0.063 Uiso 1 1 calc R . .
C9 C 0.7737(14) 1.1208(10) 0.6601(9) 0.056(3) Uani 1 1 d . . .
H9 H 0.7868 1.1802 0.7360 0.067 Uiso 1 1 calc R . .
C10 C 0.7070(12) 0.9741(9) 0.6307(7) 0.041(2) Uani 1 1 d . . .
H10 H 0.6746 0.9323 0.6855 0.050 Uiso 1 1 calc R . .
C11 C 0.6876(10) 0.8859(7) 0.5159(6) 0.0282(17) Uani 1 1 d . . .
C12 C -0.0175(10) 0.0211(7) 0.0595(6) 0.0223(15) Uani 1 1 d . . .
C13 C -0.0827(10) 0.4299(7) -0.0324(6) 0.0243(16) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O4 2.271(5) 2_665 ?
Yb1 O1 2.292(5) . ?
Yb1 O9 2.307(5) . ?
Yb1 O3 2.343(5) . ?
Yb1 O7 2.353(5) . ?
Yb1 O5 2.372(5) . ?
Yb1 O8 2.395(5) 2_565 ?
Yb1 O6 2.411(5) 2 ?
Yb1 C13 3.190(7) 2_565 ?
Yb1 C12 3.193(6) 2 ?
O1 C1 1.251(8) . ?
O2 C1 1.231(8) . ?
O3 C4 1.241(7) . ?
O4 C4 1.251(8) . ?
O4 Yb1 2.271(5) 2_665 ?
O5 C12 1.256(7) . ?
O6 C12 1.253(8) . ?
O6 Yb1 2.411(5) 2 ?
O7 C13 1.253(8) . ?
O8 C13 1.254(8) . ?
O8 Yb1 2.395(5) 2_565 ?
O9 H9A 0.9196 . ?
O9 H9B 0.8436 . ?
O10 H10A 0.849(11) . ?
O10 H10B 0.850(10) . ?
O11 H11A 0.850(11) . ?
O11 H11B 0.850(11) . ?
O12 H12A 0.849(10) . ?
O12 H12B 0.850(10) . ?
N1 C2 1.338(9) . ?
N1 C11 1.379(8) . ?
N1 H1 0.8600 . ?
C1 C2 1.537(9) . ?
C2 C3 1.394(10) . ?
C3 C5 1.385(9) . ?
C3 C4 1.493(9) . ?
C5 C6 1.395(9) . ?
C5 H5 0.9300 . ?
C6 C11 1.422(10) . ?
C6 C7 1.423(10) . ?
C7 C8 1.361(12) . ?
C7 H7 0.9300 . ?
C8 C9 1.374(13) . ?
C8 H8 0.9300 . ?
C9 C10 1.348(12) . ?
C9 H9 0.9300 . ?
C10 C11 1.402(10) . ?
C10 H10 0.9300 . ?
C12 C12 1.522(14) 2 ?
C12 Yb1 3.193(6) 2 ?
C13 C13 1.516(13) 2_565 ?
C13 Yb1 3.190(7) 2_565 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Yb1 O1 150.27(17) 2_665 . ?
O4 Yb1 O9 99.2(2) 2_665 . ?
O1 Yb1 O9 87.30(19) . . ?
O4 Yb1 O3 80.41(17) 2_665 . ?
O1 Yb1 O3 74.34(17) . . ?
O9 Yb1 O3 70.88(17) . . ?
O4 Yb1 O7 83.3(2) 2_665 . ?
O1 Yb1 O7 105.99(18) . . ?
O9 Yb1 O7 148.86(17) . . ?
O3 Yb1 O7 139.40(16) . . ?
O4 Yb1 O5 135.96(16) 2_665 . ?
O1 Yb1 O5 73.47(16) . . ?
O9 Yb1 O5 82.87(18) . . ?
O3 Yb1 O5 139.00(16) . . ?
O7 Yb1 O5 74.54(17) . . ?
O4 Yb1 O8 82.22(18) 2_665 2_565 ?
O1 Yb1 O8 75.70(18) . 2_565 ?
O9 Yb1 O8 143.21(17) . 2_565 ?
O3 Yb1 O8 73.17(16) . 2_565 ?
O7 Yb1 O8 67.92(15) . 2_565 ?
O5 Yb1 O8 121.42(17) . 2_565 ?
O4 Yb1 O6 70.63(16) 2_665 2 ?
O1 Yb1 O6 138.47(17) . 2 ?
O9 Yb1 O6 73.82(17) . 2 ?
O3 Yb1 O6 129.36(17) . 2 ?
O7 Yb1 O6 77.89(17) . 2 ?
O5 Yb1 O6 67.81(16) . 2 ?
O8 Yb1 O6 138.42(17) 2_565 2 ?
O4 Yb1 C13 78.62(19) 2_665 2_565 ?
O1 Yb1 C13 86.85(18) . 2_565 ?
O9 Yb1 C13 163.12(17) . 2_565 ?
O3 Yb1 C13 92.28(16) . 2_565 ?
O7 Yb1 C13 47.94(15) . 2_565 ?
O5 Yb1 C13 110.52(17) . 2_565 ?
O8 Yb1 C13 20.20(16) 2_565 2_565 ?
O6 Yb1 C13 120.15(17) 2 2_565 ?
O4 Yb1 C12 89.89(17) 2_665 2 ?
O1 Yb1 C12 119.79(17) . 2 ?
O9 Yb1 C12 75.97(18) . 2 ?
O3 Yb1 C12 143.30(17) . 2 ?
O7 Yb1 C12 72.99(16) . 2 ?
O5 Yb1 C12 47.56(16) . 2 ?
O8 Yb1 C12 140.74(17) 2_565 2 ?
O6 Yb1 C12 20.32(17) 2 2 ?
C13 Yb1 C12 120.54(17) 2_565 2 ?
C1 O1 Yb1 126.4(5) . . ?
C4 O3 Yb1 130.4(4) . . ?
C4 O4 Yb1 152.5(4) . 2_665 ?
C12 O5 Yb1 119.7(4) . . ?
C12 O6 Yb1 117.7(4) . 2 ?
C13 O7 Yb1 118.8(4) . . ?
C13 O8 Yb1 118.5(4) . 2_565 ?
Yb1 O9 H9A 113.0 . . ?
Yb1 O9 H9B 137.7 . . ?
H9A O9 H9B 109.0 . . ?
H10A O10 H10B 114(3) . . ?
H11A O11 H11B 115(3) . . ?
H12A O12 H12B 114(3) . . ?
C2 N1 C11 124.0(6) . . ?
C2 N1 H1 118.0 . . ?
C11 N1 H1 118.0 . . ?
O2 C1 O1 126.9(7) . . ?
O2 C1 C2 116.2(7) . . ?
O1 C1 C2 116.8(7) . . ?
N1 C2 C3 119.8(6) . . ?
N1 C2 C1 114.1(6) . . ?
C3 C2 C1 126.1(6) . . ?
C5 C3 C2 118.3(6) . . ?
C5 C3 C4 118.8(6) . . ?
C2 C3 C4 123.0(6) . . ?
O3 C4 O4 125.5(6) . . ?
O3 C4 C3 118.6(6) . . ?
O4 C4 C3 115.8(6) . . ?
C3 C5 C6 122.2(7) . . ?
C3 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C11 118.1(6) . . ?
C5 C6 C7 125.1(7) . . ?
C11 C6 C7 116.8(7) . . ?
C8 C7 C6 119.7(8) . . ?
C8 C7 H7 120.2 . . ?
C6 C7 H7 120.2 . . ?
C7 C8 C9 121.8(8) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C10 C9 C8 121.6(8) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 H9 119.2 . . ?
C9 C10 C11 118.6(8) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
N1 C11 C10 121.0(7) . . ?
N1 C11 C6 117.5(6) . . ?
C10 C11 C6 121.5(7) . . ?
O6 C12 O5 125.6(7) . . ?
O6 C12 C12 117.9(7) . 2 ?
O5 C12 C12 116.5(7) . 2 ?
O6 C12 Yb1 41.9(3) . 2 ?
O5 C12 Yb1 167.1(5) . 2 ?
C12 C12 Yb1 76.0(4) 2 2 ?
O7 C13 O8 126.1(6) . . ?
O7 C13 C13 118.1(8) . 2_565 ?
O8 C13 C13 115.8(7) . 2_565 ?
O7 C13 Yb1 166.4(5) . 2_565 ?
O8 C13 Yb1 41.3(3) . 2_565 ?
C13 C13 Yb1 74.9(5) 2_565 2_565 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Yb1 O1 C1 -52.4(8) 2_665 . . . ?
O9 Yb1 O1 C1 51.4(6) . . . . ?
O3 Yb1 O1 C1 -19.5(6) . . . . ?
O7 Yb1 O1 C1 -157.2(6) . . . . ?
O5 Yb1 O1 C1 134.8(6) . . . . ?
O8 Yb1 O1 C1 -95.7(6) 2_565 . . . ?
O6 Yb1 O1 C1 113.1(6) 2 . . . ?
C13 Yb1 O1 C1 -112.8(6) 2_565 . . . ?
C12 Yb1 O1 C1 123.5(6) 2 . . . ?
O4 Yb1 O3 C4 86.0(6) 2_665 . . . ?
O1 Yb1 O3 C4 -78.2(6) . . . . ?
O9 Yb1 O3 C4 -170.8(6) . . . . ?
O7 Yb1 O3 C4 18.3(7) . . . . ?
O5 Yb1 O3 C4 -117.6(6) . . . . ?
O8 Yb1 O3 C4 1.3(6) 2_565 . . . ?
O6 Yb1 O3 C4 141.0(5) 2 . . . ?
C13 Yb1 O3 C4 7.9(6) 2_565 . . . ?
C12 Yb1 O3 C4 162.7(5) 2 . . . ?
O4 Yb1 O5 C12 15.6(6) 2_665 . . . ?
O1 Yb1 O5 C12 -169.5(5) . . . . ?
O9 Yb1 O5 C12 -80.2(5) . . . . ?
O3 Yb1 O5 C12 -129.9(5) . . . . ?
O7 Yb1 O5 C12 78.1(5) . . . . ?
O8 Yb1 O5 C12 129.4(5) 2_565 . . . ?
O6 Yb1 O5 C12 -4.9(5) 2 . . . ?
C13 Yb1 O5 C12 110.4(5) 2_565 . . . ?
C12 Yb1 O5 C12 -2.8(6) 2 . . . ?
O4 Yb1 O7 C13 -77.0(5) 2_665 . . . ?
O1 Yb1 O7 C13 74.1(5) . . . . ?
O9 Yb1 O7 C13 -173.6(5) . . . . ?
O3 Yb1 O7 C13 -10.3(7) . . . . ?
O5 Yb1 O7 C13 141.4(5) . . . . ?
O8 Yb1 O7 C13 7.3(5) 2_565 . . . ?
O6 Yb1 O7 C13 -148.6(5) 2 . . . ?
C13 Yb1 O7 C13 3.7(6) 2_565 . . . ?
C12 Yb1 O7 C13 -169.0(6) 2 . . . ?
Yb1 O1 C1 O2 -97.1(8) . . . . ?
Yb1 O1 C1 C2 85.8(7) . . . . ?
C11 N1 C2 C3 1.7(11) . . . . ?
C11 N1 C2 C1 -178.5(7) . . . . ?
O2 C1 C2 N1 -64.5(9) . . . . ?
O1 C1 C2 N1 112.8(7) . . . . ?
O2 C1 C2 C3 115.2(8) . . . . ?
O1 C1 C2 C3 -67.5(10) . . . . ?
N1 C2 C3 C5 -2.6(10) . . . . ?
C1 C2 C3 C5 177.7(7) . . . . ?
N1 C2 C3 C4 176.8(6) . . . . ?
C1 C2 C3 C4 -2.9(11) . . . . ?
Yb1 O3 C4 O4 -103.7(8) . . . . ?
Yb1 O3 C4 C3 80.1(7) . . . . ?
Yb1 O4 C4 O3 19.3(17) 2_665 . . . ?
Yb1 O4 C4 C3 -164.4(8) 2_665 . . . ?
C5 C3 C4 O3 177.8(6) . . . . ?
C2 C3 C4 O3 -1.6(10) . . . . ?
C5 C3 C4 O4 1.2(10) . . . . ?
C2 C3 C4 O4 -178.2(7) . . . . ?
C2 C3 C5 C6 0.7(10) . . . . ?
C4 C3 C5 C6 -178.7(6) . . . . ?
C3 C5 C6 C11 2.1(10) . . . . ?
C3 C5 C6 C7 -178.9(7) . . . . ?
C5 C6 C7 C8 -178.5(7) . . . . ?
C11 C6 C7 C8 0.5(11) . . . . ?
C6 C7 C8 C9 0.3(13) . . . . ?
C7 C8 C9 C10 -0.5(15) . . . . ?
C8 C9 C10 C11 -0.2(14) . . . . ?
C2 N1 C11 C10 -179.7(7) . . . . ?
C2 N1 C11 C6 1.1(11) . . . . ?
C9 C10 C11 N1 -178.1(8) . . . . ?
C9 C10 C11 C6 1.0(12) . . . . ?
C5 C6 C11 N1 -3.0(10) . . . . ?
C7 C6 C11 N1 178.0(7) . . . . ?
C5 C6 C11 C10 177.9(7) . . . . ?
C7 C6 C11 C10 -1.2(11) . . . . ?
Yb1 O6 C12 O5 -175.6(5) 2 . . . ?
Yb1 O6 C12 C12 3.9(10) 2 . . 2 ?
Yb1 O5 C12 O6 -175.7(5) . . . . ?
Yb1 O5 C12 C12 4.8(10) . . . 2 ?
Yb1 O5 C12 Yb1 170.8(19) . . . 2 ?
Yb1 O7 C13 O8 172.7(6) . . . . ?
Yb1 O7 C13 C13 -6.6(11) . . . 2_565 ?
Yb1 O7 C13 Yb1 -168.2(19) . . . 2_565 ?
Yb1 O8 C13 O7 173.3(6) 2_565 . . . ?
Yb1 O8 C13 C13 -7.4(10) 2_565 . . 2_565 ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O10 0.92 1.86 2.720(8) 153.9 .
O10 H10A O11 0.849(11) 2.19(8) 2.930(7) 146(12) .
O10 H10B O5 0.850(10) 1.98(4) 2.799(8) 161(12) 1_655
O12 H12A O9 0.849(10) 2.31(5) 3.059(9) 147(9) 2_665
O12 H12B O7 0.850(10) 1.98(2) 2.824(8) 169(7) 2_565
N1 H1 O2 0.86 2.00 2.797(8) 154.6 2_666
O9 H9B O12 0.84 1.85 2.662(7) 161.1 1_545
O11 H11A O2 0.850(11) 2.1(3) 2.777(6) 135(36) 2_766
O11 H11B O2 0.850(11) 2.2(4) 2.777(6) 121(37) .

_diffrn_measured_fraction_theta_max 0.985
_diffrn_reflns_theta_full        25.24
_diffrn_measured_fraction_theta_full 0.985
_refine_diff_density_max         1.442
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.171
_database_code_depnum_ccdc_archive 'CCDC 1003838'
