# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2009

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350

_publ_contact_author_name        'Jian-Zhong Cui'
_publ_contact_author_email       CUIJIANZHONG@TJU.EDU.CN

_publ_section_title              
;
Novel Lanthanide Coordination Polymers based on
Bis-tridentate Chelator Pyrazine-2,3,5,6-tetracarboxylate with
Nano-channels and Water Clusters
;
loop_
_publ_author_name
'Jian-Zhong Cui'
'Peng Cheng'
'Hong-Ling Gao'
'Fan-Li Lu'
;
Ying-Ping Quan
;
'Wei Shi'
'Ai-Hong Yang'
'Li-Hua Zhao'

# Attachment 'Compound1.cif'

data_r071116a
_database_code_depnum_ccdc_archive 'CCDC 687673'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H26 N3 O25 Yb2'
_chemical_formula_weight         958.44

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           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.954(2)
_cell_length_b                   22.026(5)
_cell_length_c                   13.640(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.570(4)
_cell_angle_gamma                90.00
_cell_volume                     2677.3(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    8281
_cell_measurement_theta_min      1.762
_cell_measurement_theta_max      27.888

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1836
_exptl_absorpt_coefficient_mu    7.056
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.6769
_exptl_absorpt_correction_T_max  0.9328
_exptl_absorpt_process_details   crystalclear

_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       'ω scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            26998
_diffrn_reflns_av_R_equivalents  0.0702
_diffrn_reflns_av_sigmaI/netI    0.0551
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4724
_reflns_number_gt                4471
_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    '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)+(0.0226P)²+33.9849P] 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         4724
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0480
_refine_ls_R_factor_gt           0.0438
_refine_ls_wR_factor_ref         0.1012
_refine_ls_wR_factor_gt          0.0992
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_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 -0.01770(4) 0.326224(16) -0.02386(3) 0.01074(12) Uani 1 1 d . . .
Yb2 Yb 0.54513(4) 0.391007(17) 0.25406(3) 0.01389(12) Uani 1 1 d . . .
O1 O 0.1687(7) 0.3609(3) 0.0966(4) 0.0134(13) Uani 1 1 d . . .
O2 O 0.3118(7) 0.3458(3) 0.2394(4) 0.0146(13) Uani 1 1 d . . .
O3 O 0.1742(7) 0.3473(3) 0.4172(4) 0.0142(13) Uani 1 1 d . . .
O4 O 0.1523(7) 0.2518(3) 0.4699(4) 0.0132(13) Uani 1 1 d . . .
O5 O -0.2022(7) 0.1380(3) 0.3600(4) 0.0129(13) Uani 1 1 d . . .
O6 O -0.3533(7) 0.1500(3) 0.2198(5) 0.0186(14) Uani 1 1 d . . .
O7 O -0.2138(8) 0.1518(3) 0.0351(5) 0.0194(15) Uani 1 1 d . . .
O8 O -0.1961(7) 0.2476(3) -0.0176(4) 0.0109(13) Uani 1 1 d . . .
O9 O 0.1485(7) 0.3738(3) -0.1196(4) 0.0146(13) Uani 1 1 d . . .
O10 O 0.1618(8) 0.4499(3) -0.2280(5) 0.0201(15) Uani 1 1 d . . .
O11 O -0.2829(7) 0.4410(3) 0.1587(4) 0.0155(14) Uani 1 1 d . . .
O12 O -0.1760(7) 0.3675(3) 0.0779(5) 0.0150(14) Uani 1 1 d . . .
O13 O 0.4072(9) 0.4405(4) 0.1223(6) 0.045(2) Uani 1 1 d . . .
H13A H 0.3399 0.4214 0.0865 0.054 Uiso 1 1 d R . .
H13B H 0.4246 0.4776 0.1103 0.054 Uiso 1 1 d R . .
O14 O 0.5653(8) 0.3246(3) 0.1291(5) 0.0314(19) Uani 1 1 d . . .
H14A H 0.5741 0.2868 0.1410 0.038 Uiso 1 1 d R . .
H14B H 0.5641 0.3375 0.0703 0.038 Uiso 1 1 d R . .
O15 O 0.4339(7) 0.4099(3) 0.3952(4) 0.0190(15) Uani 1 1 d . . .
H15A H 0.4268 0.3818 0.4372 0.023 Uiso 1 1 d R . .
H15B H 0.3992 0.4450 0.4055 0.023 Uiso 1 1 d R . .
O16 O 0.5667(8) 0.2936(3) 0.3337(5) 0.0301(18) Uani 1 1 d . . .
H16A H 0.4797 0.2790 0.3371 0.036 Uiso 1 1 d R . .
H16B H 0.6290 0.2904 0.3846 0.036 Uiso 1 1 d R . .
O17 O 0.7734(7) 0.3811(3) 0.3420(5) 0.0218(16) Uani 1 1 d . . .
H17A H 0.8354 0.4071 0.3235 0.026 Uiso 1 1 d R . .
H17B H 0.7761 0.3750 0.4038 0.026 Uiso 1 1 d R . .
O18 O 0.5781(9) 0.4917(3) 0.2947(5) 0.0312(19) Uani 1 1 d . . .
H18A H 0.6314 0.5192 0.2720 0.037 Uiso 1 1 d R . .
H18B H 0.5473 0.4981 0.3508 0.037 Uiso 1 1 d R . .
N1 N -0.0058(8) 0.2708(3) 0.1355(5) 0.0118(16) Uani 1 1 d . . .
N2 N -0.0339(8) 0.2266(3) 0.3166(5) 0.0122(16) Uani 1 1 d . . .
N3 N -0.0177(8) 0.4397(3) -0.0150(5) 0.0134(16) Uani 1 1 d . . .
C1 C 0.0815(9) 0.2927(4) 0.2117(6) 0.0102(18) Uani 1 1 d . . .
C2 C 0.0657(11) 0.2717(4) 0.3066(7) 0.015(2) Uani 1 1 d . . .
C3 C -0.1199(10) 0.2045(4) 0.2406(6) 0.0097(17) Uani 1 1 d . . .
C4 C -0.1065(10) 0.2269(4) 0.1454(6) 0.0111(18) Uani 1 1 d . . .
C5 C 0.1983(11) 0.3374(4) 0.1824(7) 0.018(2) Uani 1 1 d . . .
C6 C 0.1402(10) 0.2935(4) 0.4046(6) 0.0117(18) Uani 1 1 d . . .
C7 C -0.2365(11) 0.1588(4) 0.2725(6) 0.0144(19) Uani 1 1 d . . .
C8 C -0.1824(11) 0.2055(4) 0.0473(7) 0.016(2) Uani 1 1 d . . .
C9 C 0.0717(10) 0.4698(4) -0.0709(6) 0.0114(18) Uani 1 1 d . . .
C10 C -0.0887(9) 0.4668(4) 0.0536(6) 0.0085(17) Uani 1 1 d . . .
C11 C 0.1362(10) 0.4291(4) -0.1473(7) 0.0138(19) Uani 1 1 d . . .
C12 C -0.1925(10) 0.4223(4) 0.1028(6) 0.0123(19) Uani 1 1 d . . .
O19 O 0.3818(8) 0.3111(3) 0.7932(5) 0.0253(16) Uani 1 1 d . . .
H19A H 0.4456 0.3366 0.7761 0.030 Uiso 1 1 d R . .
H19B H 0.3074 0.3248 0.8203 0.030 Uiso 1 1 d R . .
O20 O 0.1078(9) 0.4209(3) 0.5733(5) 0.0317(18) Uani 1 1 d . . .
H20A H 0.1308 0.3934 0.5335 0.038 Uiso 1 1 d R . .
H20B H 0.1685 0.4264 0.6246 0.038 Uiso 1 1 d R . .
O21 O 0.4415(7) 0.5609(3) 0.4226(5) 0.0201(15) Uani 1 1 d . . .
H21A H 0.4100 0.5930 0.3926 0.024 Uiso 1 1 d R . .
H21B H 0.3778 0.5409 0.4520 0.024 Uiso 1 1 d R . .
O22 O 0.9939(8) 0.5552(3) 0.7143(5) 0.0277(17) Uani 1 1 d . . .
H22A H 0.9237 0.5552 0.6673 0.033 Uiso 1 1 d R . .
H22B H 1.0437 0.5223 0.7228 0.033 Uiso 1 1 d R . .
O23 O 0.5687(8) 0.0622(3) 0.4225(5) 0.0293(17) Uani 1 1 d . . .
H23A H 0.6063 0.0614 0.4821 0.035 Uiso 1 1 d R . .
H23B H 0.6205 0.0919 0.4048 0.035 Uiso 1 1 d R . .
O24 O 0.1693(8) 0.5116(3) 0.4434(5) 0.0300(17) Uani 1 1 d . . .
H24A H 0.1706 0.4911 0.4963 0.036 Uiso 1 1 d R . .
H24B H 0.1008 0.5382 0.4442 0.036 Uiso 1 1 d R . .
O25 O 0.4090(8) 0.2743(3) 0.5952(5) 0.0292(17) Uani 1 1 d . . .
H25A H 0.3864 0.2900 0.6488 0.035 Uiso 1 1 d R . .
H25B H 0.3597 0.2865 0.5421 0.035 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O12 2.269(6) . ?
Yb1 O4 2.302(6) 4_565 ?
Yb1 O5 2.313(6) 4_565 ?
Yb1 O9 2.322(6) . ?
Yb1 O1 2.353(6) . ?
Yb1 O8 2.364(6) . ?
Yb1 N2 2.460(7) 4_565 ?
Yb1 N1 2.486(7) . ?
Yb1 N3 2.502(7) . ?
Yb1 C6 3.190(8) 4_565 ?
Yb2 O14 2.266(7) . ?
Yb2 O17 2.278(6) . ?
Yb2 O15 2.290(6) . ?
Yb2 O18 2.297(7) . ?
Yb2 O2 2.306(6) . ?
Yb2 O13 2.349(7) . ?
Yb2 O11 2.380(6) 1_655 ?
Yb2 O16 2.404(6) . ?
Yb2 H17A 2.7018 . ?
Yb2 H18B 2.7025 . ?
O1 C5 1.284(11) . ?
O2 C5 1.232(11) . ?
O3 C6 1.230(10) . ?
O4 C6 1.278(10) . ?
O4 Yb1 2.302(6) 4_566 ?
O5 C7 1.288(10) . ?
O5 Yb1 2.313(6) 4_566 ?
O6 C7 1.226(11) . ?
O7 C8 1.223(11) . ?
O8 C8 1.279(11) . ?
O9 C11 1.277(11) . ?
O10 C11 1.235(11) . ?
O11 C12 1.236(10) . ?
O11 Yb2 2.379(6) 1_455 ?
O12 C12 1.265(10) . ?
O13 H13A 0.8501 . ?
O13 H13B 0.8500 . ?
O14 H14A 0.8500 . ?
O14 H14B 0.8499 . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8499 . ?
O16 H16A 0.8480 . ?
O16 H16B 0.8501 . ?
O17 H17A 0.8516 . ?
O17 H17B 0.8519 . ?
O18 H18A 0.8490 . ?
O18 H18B 0.8509 . ?
N1 C1 1.329(11) . ?
N1 C4 1.338(11) . ?
N2 C3 1.323(11) . ?
N2 C2 1.351(11) . ?
N2 Yb1 2.460(7) 4_566 ?
N3 C10 1.324(11) . ?
N3 C9 1.334(11) . ?
C1 C2 1.394(12) . ?
C1 C5 1.518(12) . ?
C2 C6 1.514(12) . ?
C3 C4 1.405(11) . ?
C3 C7 1.542(12) . ?
C4 C8 1.517(12) . ?
C6 Yb1 3.190(8) 4_566 ?
C9 C10 1.422(12) 3_565 ?
C9 C11 1.530(12) . ?
C10 C9 1.421(12) 3_565 ?
C10 C12 1.548(12) . ?
O19 H19A 0.8495 . ?
O19 H19B 0.8483 . ?
O20 H20A 0.8514 . ?
O20 H20B 0.8514 . ?
O21 H21A 0.8500 . ?
O21 H21B 0.8511 . ?
O22 H22A 0.8537 . ?
O22 H22B 0.8528 . ?
O23 H23A 0.8494 . ?
O23 H23B 0.8495 . ?
O24 H24A 0.8498 . ?
O24 H24B 0.8500 . ?
O25 H25A 0.8516 . ?
O25 H25B 0.8534 . ?

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
O12 Yb1 O4 140.9(2) . 4_565 ?
O12 Yb1 O5 80.5(2) . 4_565 ?
O4 Yb1 O5 131.3(2) 4_565 4_565 ?
O12 Yb1 O9 129.5(2) . . ?
O4 Yb1 O9 81.6(2) 4_565 . ?
O5 Yb1 O9 85.1(2) 4_565 . ?
O12 Yb1 O1 83.4(2) . . ?
O4 Yb1 O1 80.9(2) 4_565 . ?
O5 Yb1 O1 141.1(2) 4_565 . ?
O9 Yb1 O1 78.3(2) . . ?
O12 Yb1 O8 78.9(2) . . ?
O4 Yb1 O8 84.6(2) 4_565 . ?
O5 Yb1 O8 80.5(2) 4_565 . ?
O9 Yb1 O8 145.4(2) . . ?
O1 Yb1 O8 130.4(2) . . ?
O12 Yb1 N2 138.1(2) . 4_565 ?
O4 Yb1 N2 66.2(2) 4_565 4_565 ?
O5 Yb1 N2 65.1(2) 4_565 4_565 ?
O9 Yb1 N2 72.6(2) . 4_565 ?
O1 Yb1 N2 138.4(2) . 4_565 ?
O8 Yb1 N2 72.8(2) . 4_565 ?
O12 Yb1 N1 68.8(2) . . ?
O4 Yb1 N1 72.2(2) 4_565 . ?
O5 Yb1 N1 137.1(2) 4_565 . ?
O9 Yb1 N1 137.5(2) . . ?
O1 Yb1 N1 65.3(2) . . ?
O8 Yb1 N1 65.2(2) . . ?
N2 Yb1 N1 122.4(2) 4_565 . ?
O12 Yb1 N3 64.3(2) . . ?
O4 Yb1 N3 138.6(2) 4_565 . ?
O5 Yb1 N3 71.9(2) 4_565 . ?
O9 Yb1 N3 65.1(2) . . ?
O1 Yb1 N3 69.2(2) . . ?
O8 Yb1 N3 136.6(2) . . ?
N2 Yb1 N3 121.0(2) 4_565 . ?
N1 Yb1 N3 116.6(2) . . ?
O12 Yb1 C6 147.2(2) . 4_565 ?
O4 Yb1 C6 19.5(2) 4_565 4_565 ?
O5 Yb1 C6 112.4(2) 4_565 4_565 ?
O9 Yb1 C6 82.7(2) . 4_565 ?
O1 Yb1 C6 100.2(2) . 4_565 ?
O8 Yb1 C6 74.1(2) . 4_565 ?
N2 Yb1 C6 47.8(2) 4_565 4_565 ?
N1 Yb1 C6 83.1(2) . 4_565 ?
N3 Yb1 C6 147.4(2) . 4_565 ?
O14 Yb2 O17 101.6(3) . . ?
O14 Yb2 O15 145.3(2) . . ?
O17 Yb2 O15 90.9(2) . . ?
O14 Yb2 O18 141.8(2) . . ?
O17 Yb2 O18 83.0(3) . . ?
O15 Yb2 O18 71.2(2) . . ?
O14 Yb2 O2 78.1(2) . . ?
O17 Yb2 O2 139.8(2) . . ?
O15 Yb2 O2 71.8(2) . . ?
O18 Yb2 O2 122.2(2) . . ?
O14 Yb2 O13 78.4(3) . . ?
O17 Yb2 O13 145.7(2) . . ?
O15 Yb2 O13 108.7(3) . . ?
O18 Yb2 O13 77.4(3) . . ?
O2 Yb2 O13 74.3(2) . . ?
O14 Yb2 O11 77.6(2) . 1_655 ?
O17 Yb2 O11 74.7(2) . 1_655 ?
O15 Yb2 O11 137.1(2) . 1_655 ?
O18 Yb2 O11 67.1(2) . 1_655 ?
O2 Yb2 O11 141.4(2) . 1_655 ?
O13 Yb2 O11 71.8(2) . 1_655 ?
O14 Yb2 O16 75.8(3) . . ?
O17 Yb2 O16 69.4(2) . . ?
O15 Yb2 O16 78.7(2) . . ?
O18 Yb2 O16 138.6(3) . . ?
O2 Yb2 O16 71.7(2) . . ?
O13 Yb2 O16 140.7(2) . . ?
O11 Yb2 O16 129.2(2) 1_655 . ?
O14 Yb2 H17A 101.8 . . ?
O17 Yb2 H17A 17.1 . . ?
O15 Yb2 H17A 99.4 . . ?
O18 Yb2 H17A 72.1 . . ?
O2 Yb2 H17A 156.9 . . ?
O13 Yb2 H17A 128.6 . . ?
O11 Yb2 H17A 58.6 1_655 . ?
O16 Yb2 H17A 85.8 . . ?
O14 Yb2 H18B 159.0 . . ?
O17 Yb2 H18B 82.1 . . ?
O15 Yb2 H18B 54.1 . . ?
O18 Yb2 H18B 17.3 . . ?
O2 Yb2 H18B 112.5 . . ?
O13 Yb2 H18B 87.0 . . ?
O11 Yb2 H18B 83.6 1_655 . ?
O16 Yb2 H18B 124.2 . . ?
H17A Yb2 H18B 75.7 . . ?
C5 O1 Yb1 125.1(6) . . ?
C5 O2 Yb2 143.5(6) . . ?
C6 O4 Yb1 123.5(5) . 4_566 ?
C7 O5 Yb1 127.1(6) . 4_566 ?
C8 O8 Yb1 122.4(6) . . ?
C11 O9 Yb1 123.7(6) . . ?
C12 O11 Yb2 132.9(6) . 1_455 ?
C12 O12 Yb1 130.0(6) . . ?
Yb2 O13 H13A 120.0 . . ?
Yb2 O13 H13B 120.0 . . ?
H13A O13 H13B 120.0 . . ?
Yb2 O14 H14A 120.1 . . ?
Yb2 O14 H14B 119.9 . . ?
H14A O14 H14B 120.0 . . ?
Yb2 O15 H15A 120.1 . . ?
Yb2 O15 H15B 119.9 . . ?
H15A O15 H15B 120.0 . . ?
Yb2 O16 H16A 109.2 . . ?
Yb2 O16 H16B 117.3 . . ?
H16A O16 H16B 117.2 . . ?
Yb2 O17 H17A 111.0 . . ?
Yb2 O17 H17B 118.3 . . ?
H17A O17 H17B 116.3 . . ?
Yb2 O18 H18A 131.7 . . ?
Yb2 O18 H18B 109.4 . . ?
H18A O18 H18B 116.9 . . ?
C1 N1 C4 122.3(7) . . ?
C1 N1 Yb1 118.6(5) . . ?
C4 N1 Yb1 118.1(6) . . ?
C3 N2 C2 122.1(8) . . ?
C3 N2 Yb1 119.9(5) . 4_566 ?
C2 N2 Yb1 117.0(6) . 4_566 ?
C10 N3 C9 122.4(8) . . ?
C10 N3 Yb1 119.2(6) . . ?
C9 N3 Yb1 117.8(6) . . ?
N1 C1 C2 120.1(8) . . ?
N1 C1 C5 113.4(7) . . ?
C2 C1 C5 126.4(8) . . ?
N2 C2 C1 117.7(8) . . ?
N2 C2 C6 112.5(7) . . ?
C1 C2 C6 129.7(8) . . ?
N2 C3 C4 119.9(8) . . ?
N2 C3 C7 112.2(7) . . ?
C4 C3 C7 127.7(8) . . ?
N1 C4 C3 117.8(8) . . ?
N1 C4 C8 112.6(7) . . ?
C3 C4 C8 129.4(8) . . ?
O2 C5 O1 126.9(9) . . ?
O2 C5 C1 118.6(8) . . ?
O1 C5 C1 114.5(8) . . ?
O3 C6 O4 126.3(8) . . ?
O3 C6 C2 120.7(8) . . ?
O4 C6 C2 112.8(7) . . ?
O3 C6 Yb1 149.8(6) . 4_566 ?
O4 C6 Yb1 37.0(4) . 4_566 ?
C2 C6 Yb1 80.6(5) . 4_566 ?
O6 C7 O5 126.9(8) . . ?
O6 C7 C3 120.0(8) . . ?
O5 C7 C3 112.8(8) . . ?
O7 C8 O8 127.0(9) . . ?
O7 C8 C4 119.9(8) . . ?
O8 C8 C4 112.9(7) . . ?
N3 C9 C10 117.0(8) . 3_565 ?
N3 C9 C11 112.7(7) . . ?
C10 C9 C11 130.3(7) 3_565 . ?
N3 C10 C9 120.6(8) . 3_565 ?
N3 C10 C12 111.7(7) . . ?
C9 C10 C12 127.6(7) 3_565 . ?
O10 C11 O9 126.9(8) . . ?
O10 C11 C9 120.3(8) . . ?
O9 C11 C9 112.6(7) . . ?
O11 C12 O12 125.7(8) . . ?
O11 C12 C10 120.8(7) . . ?
O12 C12 C10 113.4(7) . . ?
H19A O19 H19B 117.5 . . ?
H20A O20 H20B 116.7 . . ?
H21A O21 H21B 116.8 . . ?
H22A O22 H22B 116.0 . . ?
H23A O23 H23B 96.4 . . ?
H24A O24 H24B 107.9 . . ?
H25A O25 H25B 117.0 . . ?

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
O12 Yb1 O1 C5 72.5(7) . . . . ?
O4 Yb1 O1 C5 -71.6(7) 4_565 . . . ?
O5 Yb1 O1 C5 138.4(6) 4_565 . . . ?
O9 Yb1 O1 C5 -154.9(7) . . . . ?
O8 Yb1 O1 C5 3.2(8) . . . . ?
N2 Yb1 O1 C5 -108.8(7) 4_565 . . . ?
N1 Yb1 O1 C5 2.8(7) . . . . ?
N3 Yb1 O1 C5 137.5(7) . . . . ?
C6 Yb1 O1 C5 -74.6(7) 4_565 . . . ?
O14 Yb2 O2 C5 -60.8(10) . . . . ?
O17 Yb2 O2 C5 -154.7(9) . . . . ?
O15 Yb2 O2 C5 136.6(11) . . . . ?
O18 Yb2 O2 C5 84.0(10) . . . . ?
O13 Yb2 O2 C5 20.3(10) . . . . ?
O11 Yb2 O2 C5 -8.9(12) 1_655 . . . ?
O16 Yb2 O2 C5 -139.6(11) . . . . ?
O12 Yb1 O8 C8 -89.7(6) . . . . ?
O4 Yb1 O8 C8 54.8(6) 4_565 . . . ?
O5 Yb1 O8 C8 -171.8(6) 4_565 . . . ?
O9 Yb1 O8 C8 121.5(6) . . . . ?
O1 Yb1 O8 C8 -18.4(7) . . . . ?
N2 Yb1 O8 C8 121.5(7) 4_565 . . . ?
N1 Yb1 O8 C8 -18.1(6) . . . . ?
N3 Yb1 O8 C8 -121.3(6) . . . . ?
C6 Yb1 O8 C8 71.5(6) 4_565 . . . ?
O12 Yb1 O9 C11 -22.0(8) . . . . ?
O4 Yb1 O9 C11 -175.5(7) 4_565 . . . ?
O5 Yb1 O9 C11 51.5(7) 4_565 . . . ?
O1 Yb1 O9 C11 -93.2(7) . . . . ?
O8 Yb1 O9 C11 116.9(7) . . . . ?
N2 Yb1 O9 C11 116.9(7) 4_565 . . . ?
N1 Yb1 O9 C11 -123.8(7) . . . . ?
N3 Yb1 O9 C11 -20.8(6) . . . . ?
C6 Yb1 O9 C11 164.8(7) 4_565 . . . ?
O4 Yb1 O12 C12 131.0(7) 4_565 . . . ?
O5 Yb1 O12 C12 -80.1(7) 4_565 . . . ?
O9 Yb1 O12 C12 -4.6(9) . . . . ?
O1 Yb1 O12 C12 64.3(7) . . . . ?
O8 Yb1 O12 C12 -162.2(8) . . . . ?
N2 Yb1 O12 C12 -114.4(7) 4_565 . . . ?
N1 Yb1 O12 C12 130.3(8) . . . . ?
N3 Yb1 O12 C12 -5.8(7) . . . . ?
C6 Yb1 O12 C12 162.9(7) 4_565 . . . ?
O12 Yb1 N1 C1 -83.3(6) . . . . ?
O4 Yb1 N1 C1 97.2(6) 4_565 . . . ?
O5 Yb1 N1 C1 -130.6(6) 4_565 . . . ?
O9 Yb1 N1 C1 42.5(7) . . . . ?
O1 Yb1 N1 C1 9.2(6) . . . . ?
O8 Yb1 N1 C1 -170.6(7) . . . . ?
N2 Yb1 N1 C1 142.3(6) 4_565 . . . ?
N3 Yb1 N1 C1 -38.9(7) . . . . ?
C6 Yb1 N1 C1 113.8(6) 4_565 . . . ?
O12 Yb1 N1 C4 85.2(6) . . . . ?
O4 Yb1 N1 C4 -94.3(6) 4_565 . . . ?
O5 Yb1 N1 C4 38.0(7) 4_565 . . . ?
O9 Yb1 N1 C4 -148.9(5) . . . . ?
O1 Yb1 N1 C4 177.7(7) . . . . ?
O8 Yb1 N1 C4 -2.0(5) . . . . ?
N2 Yb1 N1 C4 -49.2(7) 4_565 . . . ?
N3 Yb1 N1 C4 129.6(6) . . . . ?
C6 Yb1 N1 C4 -77.7(6) 4_565 . . . ?
O12 Yb1 N3 C10 10.4(6) . . . . ?
O4 Yb1 N3 C10 -128.8(6) 4_565 . . . ?
O5 Yb1 N3 C10 98.4(6) 4_565 . . . ?
O9 Yb1 N3 C10 -168.6(7) . . . . ?
O1 Yb1 N3 C10 -82.2(6) . . . . ?
O8 Yb1 N3 C10 45.3(8) . . . . ?
N2 Yb1 N3 C10 142.9(6) 4_565 . . . ?
N1 Yb1 N3 C10 -35.9(7) . . . . ?
C6 Yb1 N3 C10 -158.2(6) 4_565 . . . ?
O12 Yb1 N3 C9 -178.8(7) . . . . ?
O4 Yb1 N3 C9 42.0(8) 4_565 . . . ?
O5 Yb1 N3 C9 -90.8(6) 4_565 . . . ?
O9 Yb1 N3 C9 2.2(6) . . . . ?
O1 Yb1 N3 C9 88.5(6) . . . . ?
O8 Yb1 N3 C9 -143.9(6) . . . . ?
N2 Yb1 N3 C9 -46.3(7) 4_565 . . . ?
N1 Yb1 N3 C9 134.9(6) . . . . ?
C6 Yb1 N3 C9 12.6(9) 4_565 . . . ?
C4 N1 C1 C2 -2.8(13) . . . . ?
Yb1 N1 C1 C2 165.3(6) . . . . ?
C4 N1 C1 C5 174.0(8) . . . . ?
Yb1 N1 C1 C5 -18.0(9) . . . . ?
C3 N2 C2 C1 -3.3(13) . . . . ?
Yb1 N2 C2 C1 165.7(6) 4_566 . . . ?
C3 N2 C2 C6 174.4(8) . . . . ?
Yb1 N2 C2 C6 -16.6(9) 4_566 . . . ?
N1 C1 C2 N2 3.8(13) . . . . ?
C5 C1 C2 N2 -172.5(8) . . . . ?
N1 C1 C2 C6 -173.4(8) . . . . ?
C5 C1 C2 C6 10.3(15) . . . . ?
C2 N2 C3 C4 1.6(13) . . . . ?
Yb1 N2 C3 C4 -167.1(6) 4_566 . . . ?
C2 N2 C3 C7 -173.3(8) . . . . ?
Yb1 N2 C3 C7 18.0(9) 4_566 . . . ?
C1 N1 C4 C3 1.0(12) . . . . ?
Yb1 N1 C4 C3 -167.1(6) . . . . ?
C1 N1 C4 C8 -174.6(8) . . . . ?
Yb1 N1 C4 C8 17.3(9) . . . . ?
N2 C3 C4 N1 -0.3(12) . . . . ?
C7 C3 C4 N1 173.7(8) . . . . ?
N2 C3 C4 C8 174.4(8) . . . . ?
C7 C3 C4 C8 -11.6(15) . . . . ?
Yb2 O2 C5 O1 -6.4(17) . . . . ?
Yb2 O2 C5 C1 170.4(6) . . . . ?
Yb1 O1 C5 O2 164.3(7) . . . . ?
Yb1 O1 C5 C1 -12.7(11) . . . . ?
N1 C1 C5 O2 -157.5(8) . . . . ?
C2 C1 C5 O2 19.0(14) . . . . ?
N1 C1 C5 O1 19.7(11) . . . . ?
C2 C1 C5 O1 -163.8(8) . . . . ?
Yb1 O4 C6 O3 143.7(7) 4_566 . . . ?
Yb1 O4 C6 C2 -31.7(10) 4_566 . . . ?
N2 C2 C6 O3 -145.5(8) . . . . ?
C1 C2 C6 O3 31.8(15) . . . . ?
N2 C2 C6 O4 30.2(11) . . . . ?
C1 C2 C6 O4 -152.5(9) . . . . ?
N2 C2 C6 Yb1 11.5(7) . . . 4_566 ?
C1 C2 C6 Yb1 -171.2(10) . . . 4_566 ?
Yb1 O5 C7 O6 -161.6(7) 4_566 . . . ?
Yb1 O5 C7 C3 11.6(10) 4_566 . . . ?
N2 C3 C7 O6 155.2(8) . . . . ?
C4 C3 C7 O6 -19.2(14) . . . . ?
N2 C3 C7 O5 -18.6(11) . . . . ?
C4 C3 C7 O5 167.0(8) . . . . ?
Yb1 O8 C8 O7 -141.6(8) . . . . ?
Yb1 O8 C8 C4 33.1(9) . . . . ?
N1 C4 C8 O7 143.3(9) . . . . ?
C3 C4 C8 O7 -31.7(14) . . . . ?
N1 C4 C8 O8 -31.7(11) . . . . ?
C3 C4 C8 O8 153.3(9) . . . . ?
C10 N3 C9 C10 0.2(14) . . . 3_565 ?
Yb1 N3 C9 C10 -170.2(6) . . . 3_565 ?
C10 N3 C9 C11 -177.8(8) . . . . ?
Yb1 N3 C9 C11 11.7(10) . . . . ?
C9 N3 C10 C9 -0.2(14) . . . 3_565 ?
Yb1 N3 C10 C9 170.1(6) . . . 3_565 ?
C9 N3 C10 C12 176.3(8) . . . . ?
Yb1 N3 C10 C12 -13.3(9) . . . . ?
Yb1 O9 C11 O10 -141.5(8) . . . . ?
Yb1 O9 C11 C9 33.9(10) . . . . ?
N3 C9 C11 O10 147.8(8) . . . . ?
C10 C9 C11 O10 -30.0(15) 3_565 . . . ?
N3 C9 C11 O9 -28.0(11) . . . . ?
C10 C9 C11 O9 154.3(9) 3_565 . . . ?
Yb2 O11 C12 O12 4.4(14) 1_455 . . . ?
Yb2 O11 C12 C10 -177.3(5) 1_455 . . . ?
Yb1 O12 C12 O11 179.5(6) . . . . ?
Yb1 O12 C12 C10 1.1(11) . . . . ?
N3 C10 C12 O11 -170.0(8) . . . . ?
C9 C10 C12 O11 6.2(14) 3_565 . . . ?
N3 C10 C12 O12 8.5(11) . . . . ?
C9 C10 C12 O12 -175.2(8) 3_565 . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         2.824
_refine_diff_density_min         -1.488
_refine_diff_density_rms         0.232

# Attachment 'Compound2.cif'

data_r80712f1
_database_code_depnum_ccdc_archive 'CCDC 705656'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H27 Lu2 N3 O25.50'
_chemical_formula_weight         971.31

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'
Lu Lu -0.4720 5.8584 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   9.1432(18)
_cell_length_b                   22.304(5)
_cell_length_c                   13.692(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.43(3)
_cell_angle_gamma                90.00
_cell_volume                     2792.2(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7290
_cell_measurement_theta_min      1.7451
_cell_measurement_theta_max      27.7415

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1864
_exptl_absorpt_coefficient_mu    7.140
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7632
_exptl_absorpt_correction_T_max  0.8704
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn CCD area detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 7.31
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            15783
_diffrn_reflns_av_R_equivalents  0.1166
_diffrn_reflns_av_sigmaI/netI    0.1151
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         25.02
_reflns_number_total             4830
_reflns_number_gt                3830
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'crystalclear(Rigaku/MSC Inc., 2005)'
_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    '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)+(0.1216P)²+2.8602P] 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         4830
_refine_ls_number_parameters     397
_refine_ls_number_restraints     102
_refine_ls_R_factor_all          0.0947
_refine_ls_R_factor_gt           0.0797
_refine_ls_wR_factor_ref         0.2165
_refine_ls_wR_factor_gt          0.2048
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.002
_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
Lu1 Lu 1.03682(7) 0.67100(2) 1.02048(4) 0.0130(2) Uani 1 1 d . . .
Lu2 Lu 0.53264(7) 0.57534(3) 0.77077(5) 0.0173(2) Uani 1 1 d . . .
O1 O 1.2084(12) 0.7448(4) 1.0034(7) 0.016(2) Uani 1 1 d . . .
O2 O 1.3510(12) 0.8057(4) 0.9132(7) 0.019(2) Uani 1 1 d . . .
O3 O 1.2230(13) 0.8945(4) 0.7915(7) 0.021(2) Uani 1 1 d . . .
O4 O 1.2045(12) 0.8658(4) 0.6326(7) 0.018(2) Uani 1 1 d . . .
O5 O 0.8776(13) 0.7465(4) 0.5318(8) 0.021(2) Uani 1 1 d . . .
O6 O 0.8710(13) 0.6504(5) 0.5828(7) 0.022(2) Uani 1 1 d . . .
O7 O 0.7360(12) 0.6393(4) 0.7680(7) 0.017(2) Uani 1 1 d . . .
O8 O 0.8541(12) 0.6377(5) 0.9095(7) 0.019(2) Uani 1 1 d U . .
O9 O 0.8630(12) 0.6277(4) 1.1258(7) 0.017(2) Uani 1 1 d . . .
O10 O 0.8303(13) 0.5513(4) 1.2303(7) 0.018(2) Uani 1 1 d . . .
O11 O 0.6723(11) 0.4554(4) 1.1399(7) 0.014(2) Uani 1 1 d . . .
O12 O 0.7929(12) 0.3743(4) 1.0809(7) 0.017(2) Uani 1 1 d . . .
O13 O 0.4680(12) 0.6662(4) 0.8417(8) 0.020(2) Uani 1 1 d . . .
H13A H 0.3978 0.6865 0.8177 0.025 Uiso 1 1 d R . .
H13B H 0.5136 0.6789 0.8919 0.025 Uiso 1 1 d R . .
O14 O 0.6162(13) 0.5623(5) 0.9300(7) 0.024(3) Uani 1 1 d . . .
H14A H 0.5653 0.5756 0.9770 0.029 Uiso 1 1 d R . .
H14B H 0.6968 0.5446 0.9415 0.029 Uiso 1 1 d R . .
O15 O 0.7333(14) 0.5105(5) 0.7643(9) 0.030(3) Uani 1 1 d . . .
H15A H 0.7531 0.4922 0.7115 0.036 Uiso 1 1 d R . .
H15B H 0.7867 0.5053 0.8147 0.036 Uiso 1 1 d R . .
O16 O 0.4326(13) 0.4920(5) 0.6983(8) 0.026(3) Uani 1 1 d . . .
H16A H 0.3579 0.4955 0.6614 0.031 Uiso 1 1 d R . .
H16B H 0.4703 0.4576 0.7080 0.031 Uiso 1 1 d R . .
O17 O 0.6108(14) 0.5860(5) 0.6125(8) 0.029(3) Uani 1 1 d . . .
H17A H 0.5543 0.6003 0.5688 0.035 Uiso 1 1 d R . .
H17B H 0.6971 0.5753 0.5978 0.035 Uiso 1 1 d R . .
O18 O 0.3363(15) 0.6164(5) 0.6807(9) 0.036(3) Uani 1 1 d . . .
H18A H 0.3453 0.6503 0.6532 0.043 Uiso 1 1 d R . .
H18B H 0.2560 0.5973 0.6762 0.043 Uiso 1 1 d R . .
N1 N 1.0348(13) 0.7217(5) 0.8571(8) 0.010(2) Uani 1 1 d U . .
N2 N 1.0448(13) 0.7756(5) 0.6792(8) 0.012(2) Uani 1 1 d U . .
N3 N 1.0282(14) 0.5589(5) 1.0148(8) 0.014(3) Uani 1 1 d U . .
C1 C 1.2419(16) 0.7754(6) 0.9258(10) 0.013(3) Uani 1 1 d U . .
C2 C 1.1286(17) 0.7668(6) 0.8437(10) 0.016(3) Uani 1 1 d U . .
C3 C 1.1237(15) 0.7972(6) 0.7522(9) 0.008(3) Uani 1 1 d U . .
C4 C 1.1933(18) 0.8584(6) 0.7246(11) 0.017(3) Uani 1 1 d U . .
C5 C 0.8984(16) 0.7048(6) 0.5935(9) 0.012(3) Uani 1 1 d U . .
C6 C 0.9554(16) 0.7255(6) 0.6912(10) 0.013(3) Uani 1 1 d . . .
C7 C 0.9472(15) 0.7014(6) 0.7844(10) 0.009(3) Uani 1 1 d U . .
C8 C 0.8341(17) 0.6561(6) 0.8225(10) 0.013(3) Uani 1 1 d . . .
C9 C 0.8631(17) 0.5733(6) 1.1511(11) 0.013(3) Uani 1 1 d U . .
C10 C 0.9246(16) 0.5326(6) 1.0703(10) 0.011(3) Uani 1 1 d U . .
C11 C 0.8948(17) 0.4689(6) 1.0536(10) 0.013(3) Uani 1 1 d U . .
C12 C 0.7774(18) 0.4305(6) 1.0945(10) 0.014(3) Uani 1 1 d . . .
O19 O 0.9155(15) 0.9278(5) 0.9253(8) 0.030(3) Uani 1 1 d . . .
O20 O 0.6335(13) 0.7627(5) 0.9079(8) 0.029(3) Uani 1 1 d . . .
O21 O 0.638(2) 0.8012(10) 0.7120(11) 0.081(7) Uani 1 1 d . . .
O22 O 0.452(4) 0.7225(13) 0.617(2) 0.039(8) Uani 0.50 1 d P A 1
O22' O 0.389(4) 0.7327(12) 0.661(2) 0.032(6) Uani 0.50 1 d P B 2
O23 O 0.483(3) 0.5886(11) 0.1000(18) 0.031(5) Uani 0.50 1 d PU . .
O24 O 0.5533(14) 0.4234(5) 0.5563(8) 0.024(3) Uani 1 1 d . . .
O25 O 0.9979(15) 0.4416(5) 0.2746(8) 0.029(3) Uani 1 1 d . . .
O26 O 0.8181(14) 0.0464(5) 0.9760(8) 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
Lu1 O1 2.287(10) . ?
Lu1 O4 2.312(10) 4_576 ?
Lu1 O12 2.324(11) 3_767 ?
Lu1 O5 2.353(10) 4_576 ?
Lu1 O9 2.360(10) . ?
Lu1 O8 2.370(10) . ?
Lu1 N2 2.479(11) 4_576 ?
Lu1 N3 2.503(12) . ?
Lu1 N1 2.507(11) . ?
Lu2 O16 2.295(10) . ?
Lu2 O17 2.299(11) . ?
Lu2 O14 2.323(10) . ?
Lu2 O13 2.325(9) . ?
Lu2 O15 2.338(12) . ?
Lu2 O7 2.344(11) . ?
Lu2 O11 2.348(10) 3_667 ?
Lu2 O18 2.355(12) . ?
O1 C1 1.301(17) . ?
O2 C1 1.218(18) . ?
O3 C4 1.249(17) . ?
O4 C4 1.274(18) . ?
O4 Lu1 2.312(10) 4_575 ?
O5 C5 1.268(17) . ?
O5 Lu1 2.353(10) 4_575 ?
O6 C5 1.247(18) . ?
O7 C8 1.221(18) . ?
O8 C8 1.272(17) . ?
O9 C9 1.261(17) . ?
O10 C9 1.229(18) . ?
O11 C12 1.276(18) . ?
O11 Lu2 2.348(10) 3_667 ?
O12 C12 1.274(17) . ?
O12 Lu1 2.324(11) 3_767 ?
O13 H13A 0.8499 . ?
O13 H13B 0.8500 . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8501 . ?
O15 H15A 0.8500 . ?
O15 H15B 0.8501 . ?
O16 H16A 0.8500 . ?
O16 H16B 0.8500 . ?
O17 H17A 0.8501 . ?
O17 H17B 0.8500 . ?
O18 H18A 0.8500 . ?
O18 H18B 0.8501 . ?
N1 C2 1.336(19) . ?
N1 C7 1.351(18) . ?
N2 C3 1.319(18) . ?
N2 C6 1.396(18) . ?
N2 Lu1 2.479(11) 4_575 ?
N3 C11 1.329(19) 3_767 ?
N3 C10 1.352(18) . ?
C1 C2 1.54(2) . ?
C2 C3 1.425(19) . ?
C3 C4 1.554(19) . ?
C5 C6 1.505(19) . ?
C6 C7 1.387(19) . ?
C7 C8 1.539(19) . ?
C9 C10 1.541(18) . ?
C10 C11 1.47(2) . ?
C11 N3 1.329(19) 3_767 ?
C11 C12 1.49(2) . ?

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 Lu1 O4 82.6(4) . 4_576 ?
O1 Lu1 O12 77.8(3) . 3_767 ?
O4 Lu1 O12 78.4(4) 4_576 3_767 ?
O1 Lu1 O5 82.5(4) . 4_576 ?
O4 Lu1 O5 129.9(3) 4_576 4_576 ?
O12 Lu1 O5 142.8(4) 3_767 4_576 ?
O1 Lu1 O9 145.3(3) . . ?
O4 Lu1 O9 84.0(4) 4_576 . ?
O12 Lu1 O9 130.1(4) 3_767 . ?
O5 Lu1 O9 82.0(4) 4_576 . ?
O1 Lu1 O8 129.9(3) . . ?
O4 Lu1 O8 140.8(4) 4_576 . ?
O12 Lu1 O8 87.3(4) 3_767 . ?
O5 Lu1 O8 81.6(4) 4_576 . ?
O9 Lu1 O8 77.8(4) . . ?
O1 Lu1 N2 74.2(4) . 4_576 ?
O4 Lu1 N2 64.7(4) 4_576 4_576 ?
O12 Lu1 N2 135.8(4) 3_767 4_576 ?
O5 Lu1 N2 65.2(4) 4_576 4_576 ?
O9 Lu1 N2 71.1(4) . 4_576 ?
O8 Lu1 N2 136.8(4) . 4_576 ?
O1 Lu1 N3 137.5(4) . . ?
O4 Lu1 N3 71.7(4) 4_576 . ?
O12 Lu1 N3 64.4(4) 3_767 . ?
O5 Lu1 N3 139.9(4) 4_576 . ?
O9 Lu1 N3 65.7(4) . . ?
O8 Lu1 N3 69.2(4) . . ?
N2 Lu1 N3 120.5(4) 4_576 . ?
O1 Lu1 N1 65.5(4) . . ?
O4 Lu1 N1 138.9(4) 4_576 . ?
O12 Lu1 N1 70.3(4) 3_767 . ?
O5 Lu1 N1 72.9(4) 4_576 . ?
O9 Lu1 N1 136.8(4) . . ?
O8 Lu1 N1 64.4(4) . . ?
N2 Lu1 N1 124.5(4) 4_576 . ?
N3 Lu1 N1 115.0(3) . . ?
O16 Lu2 O17 78.6(4) . . ?
O16 Lu2 O14 115.6(4) . . ?
O17 Lu2 O14 142.7(4) . . ?
O16 Lu2 O13 141.7(4) . . ?
O17 Lu2 O13 112.6(4) . . ?
O14 Lu2 O13 78.4(4) . . ?
O16 Lu2 O15 78.0(4) . . ?
O17 Lu2 O15 77.2(4) . . ?
O14 Lu2 O15 72.9(4) . . ?
O13 Lu2 O15 139.2(4) . . ?
O16 Lu2 O7 143.1(4) . . ?
O17 Lu2 O7 70.7(4) . . ?
O14 Lu2 O7 80.5(4) . . ?
O13 Lu2 O7 71.4(4) . . ?
O15 Lu2 O7 75.7(4) . . ?
O16 Lu2 O11 70.8(4) . 3_667 ?
O17 Lu2 O11 140.9(4) . 3_667 ?
O14 Lu2 O11 74.5(4) . 3_667 ?
O13 Lu2 O11 80.2(4) . 3_667 ?
O15 Lu2 O11 117.9(4) . 3_667 ?
O7 Lu2 O11 145.3(3) . 3_667 ?
O16 Lu2 O18 77.8(4) . . ?
O17 Lu2 O18 73.0(5) . . ?
O14 Lu2 O18 141.6(5) . . ?
O13 Lu2 O18 71.6(4) . . ?
O15 Lu2 O18 144.6(4) . . ?
O7 Lu2 O18 110.9(4) . . ?
O11 Lu2 O18 77.2(4) 3_667 . ?
C1 O1 Lu1 128.8(9) . . ?
C4 O4 Lu1 123.5(9) . 4_575 ?
C5 O5 Lu1 121.8(10) . 4_575 ?
C8 O7 Lu2 139.2(10) . . ?
C8 O8 Lu1 126.5(9) . . ?
C9 O9 Lu1 124.2(10) . . ?
C12 O11 Lu2 137.2(8) . 3_667 ?
C12 O12 Lu1 126.2(9) . 3_767 ?
Lu2 O13 H13A 119.8 . . ?
Lu2 O13 H13B 120.2 . . ?
H13A O13 H13B 120.0 . . ?
Lu2 O14 H14A 119.3 . . ?
Lu2 O14 H14B 120.7 . . ?
H14A O14 H14B 120.0 . . ?
Lu2 O15 H15A 120.1 . . ?
Lu2 O15 H15B 119.9 . . ?
H15A O15 H15B 120.0 . . ?
Lu2 O16 H16A 119.8 . . ?
Lu2 O16 H16B 120.2 . . ?
H16A O16 H16B 120.0 . . ?
Lu2 O17 H17A 120.7 . . ?
Lu2 O17 H17B 119.3 . . ?
H17A O17 H17B 120.0 . . ?
Lu2 O18 H18A 120.2 . . ?
Lu2 O18 H18B 119.8 . . ?
H18A O18 H18B 120.0 . . ?
C2 N1 C7 122.0(12) . . ?
C2 N1 Lu1 117.5(9) . . ?
C7 N1 Lu1 120.4(9) . . ?
C3 N2 C6 121.4(12) . . ?
C3 N2 Lu1 120.1(9) . 4_575 ?
C6 N2 Lu1 118.3(9) . 4_575 ?
C11 N3 C10 124.8(13) 3_767 . ?
C11 N3 Lu1 118.1(9) 3_767 . ?
C10 N3 Lu1 115.9(9) . . ?
O2 C1 O1 127.2(13) . . ?
O2 C1 C2 120.9(13) . . ?
O1 C1 C2 111.8(13) . . ?
N1 C2 C3 117.6(13) . . ?
N1 C2 C1 115.1(12) . . ?
C3 C2 C1 127.0(13) . . ?
N2 C3 C2 120.4(13) . . ?
N2 C3 C4 111.0(11) . . ?
C2 C3 C4 128.5(12) . . ?
O3 C4 O4 128.5(13) . . ?
O3 C4 C3 118.4(13) . . ?
O4 C4 C3 113.0(11) . . ?
O6 C5 O5 127.3(13) . . ?
O6 C5 C6 118.0(12) . . ?
O5 C5 C6 114.6(12) . . ?
C7 C6 N2 117.1(13) . . ?
C7 C6 C5 132.7(13) . . ?
N2 C6 C5 109.9(11) . . ?
N1 C7 C6 120.8(13) . . ?
N1 C7 C8 111.5(11) . . ?
C6 C7 C8 127.4(13) . . ?
O7 C8 O8 124.9(14) . . ?
O7 C8 C7 119.2(13) . . ?
O8 C8 C7 115.9(12) . . ?
O10 C9 O9 128.9(13) . . ?
O10 C9 C10 119.3(11) . . ?
O9 C9 C10 111.6(12) . . ?
N3 C10 C11 117.6(12) . . ?
N3 C10 C9 114.2(12) . . ?
C11 C10 C9 128.0(12) . . ?
N3 C11 C10 117.6(12) 3_767 . ?
N3 C11 C12 112.6(12) 3_767 . ?
C10 C11 C12 129.4(13) . . ?
O12 C12 O11 125.8(13) . . ?
O12 C12 C11 115.4(13) . . ?
O11 C12 C11 118.8(12) . . ?

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 Lu1 O1 C1 147.3(12) 4_576 . . . ?
O12 Lu1 O1 C1 67.6(12) 3_767 . . . ?
O5 Lu1 O1 C1 -80.7(12) 4_576 . . . ?
O9 Lu1 O1 C1 -144.7(11) . . . . ?
O8 Lu1 O1 C1 -8.3(14) . . . . ?
N2 Lu1 O1 C1 -147.0(12) 4_576 . . . ?
N3 Lu1 O1 C1 94.8(12) . . . . ?
N1 Lu1 O1 C1 -6.1(11) . . . . ?
O16 Lu2 O7 C8 -120.1(15) . . . . ?
O17 Lu2 O7 C8 -155.5(16) . . . . ?
O14 Lu2 O7 C8 0.4(15) . . . . ?
O13 Lu2 O7 C8 81.3(15) . . . . ?
O15 Lu2 O7 C8 -74.3(15) . . . . ?
O11 Lu2 O7 C8 44.5(17) 3_667 . . . ?
O18 Lu2 O7 C8 142.3(15) . . . . ?
O1 Lu1 O8 C8 3.5(13) . . . . ?
O4 Lu1 O8 C8 -136.0(11) 4_576 . . . ?
O12 Lu1 O8 C8 -68.2(11) 3_767 . . . ?
O5 Lu1 O8 C8 76.2(11) 4_576 . . . ?
O9 Lu1 O8 C8 159.8(12) . . . . ?
N2 Lu1 O8 C8 115.3(11) 4_576 . . . ?
N3 Lu1 O8 C8 -131.8(12) . . . . ?
N1 Lu1 O8 C8 1.3(11) . . . . ?
O1 Lu1 O9 C9 -123.4(11) . . . . ?
O4 Lu1 O9 C9 -55.7(11) 4_576 . . . ?
O12 Lu1 O9 C9 13.6(12) 3_767 . . . ?
O5 Lu1 O9 C9 172.5(11) 4_576 . . . ?
O8 Lu1 O9 C9 89.4(11) . . . . ?
N2 Lu1 O9 C9 -121.0(11) 4_576 . . . ?
N3 Lu1 O9 C9 17.0(10) . . . . ?
N1 Lu1 O9 C9 118.3(11) . . . . ?
O1 Lu1 N1 C2 -2.6(9) . . . . ?
O4 Lu1 N1 C2 -45.0(12) 4_576 . . . ?
O12 Lu1 N1 C2 -87.8(10) 3_767 . . . ?
O5 Lu1 N1 C2 86.8(10) 4_576 . . . ?
O9 Lu1 N1 C2 144.0(9) . . . . ?
O8 Lu1 N1 C2 175.6(11) . . . . ?
N2 Lu1 N1 C2 44.9(11) 4_576 . . . ?
N3 Lu1 N1 C2 -135.5(10) . . . . ?
O1 Lu1 N1 C7 173.9(11) . . . . ?
O4 Lu1 N1 C7 131.4(9) 4_576 . . . ?
O12 Lu1 N1 C7 88.6(10) 3_767 . . . ?
O5 Lu1 N1 C7 -96.7(10) 4_576 . . . ?
O9 Lu1 N1 C7 -39.6(12) . . . . ?
O8 Lu1 N1 C7 -8.0(9) . . . . ?
N2 Lu1 N1 C7 -138.7(9) 4_576 . . . ?
N3 Lu1 N1 C7 40.9(11) . . . . ?
O1 Lu1 N3 C11 -40.8(12) . . . 3_767 ?
O4 Lu1 N3 C11 -96.7(11) 4_576 . . 3_767 ?
O12 Lu1 N3 C11 -11.2(10) 3_767 . . 3_767 ?
O5 Lu1 N3 C11 132.2(10) 4_576 . . 3_767 ?
O9 Lu1 N3 C11 171.7(12) . . . 3_767 ?
O8 Lu1 N3 C11 86.1(11) . . . 3_767 ?
N2 Lu1 N3 C11 -141.0(10) 4_576 . . 3_767 ?
N1 Lu1 N3 C11 39.4(12) . . . 3_767 ?
O1 Lu1 N3 C10 150.9(9) . . . . ?
O4 Lu1 N3 C10 95.0(10) 4_576 . . . ?
O12 Lu1 N3 C10 -179.5(11) 3_767 . . . ?
O5 Lu1 N3 C10 -36.1(12) 4_576 . . . ?
O9 Lu1 N3 C10 3.4(9) . . . . ?
O8 Lu1 N3 C10 -82.2(10) . . . . ?
N2 Lu1 N3 C10 50.7(11) 4_576 . . . ?
N1 Lu1 N3 C10 -128.9(9) . . . . ?
Lu1 O1 C1 O2 -164.3(11) . . . . ?
Lu1 O1 C1 C2 12.3(17) . . . . ?
C7 N1 C2 C3 6(2) . . . . ?
Lu1 N1 C2 C3 -177.6(9) . . . . ?
C7 N1 C2 C1 -167.5(12) . . . . ?
Lu1 N1 C2 C1 8.9(16) . . . . ?
O2 C1 C2 N1 163.9(13) . . . . ?
O1 C1 C2 N1 -13.0(18) . . . . ?
O2 C1 C2 C3 -9(2) . . . . ?
O1 C1 C2 C3 174.3(13) . . . . ?
C6 N2 C3 C2 5(2) . . . . ?
Lu1 N2 C3 C2 179.9(10) 4_575 . . . ?
C6 N2 C3 C4 -170.9(13) . . . . ?
Lu1 N2 C3 C4 3.8(16) 4_575 . . . ?
N1 C2 C3 N2 -10(2) . . . . ?
C1 C2 C3 N2 162.7(13) . . . . ?
N1 C2 C3 C4 165.5(14) . . . . ?
C1 C2 C3 C4 -22(2) . . . . ?
Lu1 O4 C4 O3 -141.7(14) 4_575 . . . ?
Lu1 O4 C4 C3 34.0(17) 4_575 . . . ?
N2 C3 C4 O3 153.7(14) . . . . ?
C2 C3 C4 O3 -22(2) . . . . ?
N2 C3 C4 O4 -22.5(19) . . . . ?
C2 C3 C4 O4 161.8(14) . . . . ?
Lu1 O5 C5 O6 -145.6(12) 4_575 . . . ?
Lu1 O5 C5 C6 37.7(16) 4_575 . . . ?
C3 N2 C6 C7 3(2) . . . . ?
Lu1 N2 C6 C7 -171.6(10) 4_575 . . . ?
C3 N2 C6 C5 -170.7(12) . . . . ?
Lu1 N2 C6 C5 14.4(15) 4_575 . . . ?
O6 C5 C6 C7 -22(2) . . . . ?
O5 C5 C6 C7 154.8(16) . . . . ?
O6 C5 C6 N2 150.6(13) . . . . ?
O5 C5 C6 N2 -32.4(18) . . . . ?
C2 N1 C7 C6 2(2) . . . . ?
Lu1 N1 C7 C6 -173.9(10) . . . . ?
C2 N1 C7 C8 -171.3(12) . . . . ?
Lu1 N1 C7 C8 12.4(14) . . . . ?
N2 C6 C7 N1 -7(2) . . . . ?
C5 C6 C7 N1 165.1(14) . . . . ?
N2 C6 C7 C8 165.5(13) . . . . ?
C5 C6 C7 C8 -22(3) . . . . ?
Lu2 O7 C8 O8 3(3) . . . . ?
Lu2 O7 C8 C7 -179.6(9) . . . . ?
Lu1 O8 C8 O7 -177.7(11) . . . . ?
Lu1 O8 C8 C7 4.5(17) . . . . ?
N1 C7 C8 O7 171.2(13) . . . . ?
C6 C7 C8 O7 -2(2) . . . . ?
N1 C7 C8 O8 -10.9(17) . . . . ?
C6 C7 C8 O8 175.9(13) . . . . ?
Lu1 O9 C9 O10 143.7(14) . . . . ?
Lu1 O9 C9 C10 -31.4(16) . . . . ?
C11 N3 C10 C11 0(2) 3_767 . . . ?
Lu1 N3 C10 C11 167.3(9) . . . . ?
C11 N3 C10 C9 174.1(13) 3_767 . . . ?
Lu1 N3 C10 C9 -18.5(15) . . . . ?
O10 C9 C10 N3 -144.1(14) . . . . ?
O9 C9 C10 N3 31.5(18) . . . . ?
O10 C9 C10 C11 29(2) . . . . ?
O9 C9 C10 C11 -155.0(14) . . . . ?
N3 C10 C11 N3 0(2) . . . 3_767 ?
C9 C10 C11 N3 -173.2(13) . . . 3_767 ?
N3 C10 C11 C12 -172.1(14) . . . . ?
C9 C10 C11 C12 15(2) . . . . ?
Lu1 O12 C12 O11 170.2(10) 3_767 . . . ?
Lu1 O12 C12 C11 -10.3(18) 3_767 . . . ?
Lu2 O11 C12 O12 5(2) 3_667 . . . ?
Lu2 O11 C12 C11 -174.7(9) 3_667 . . . ?
N3 C11 C12 O12 19.3(18) 3_767 . . . ?
C10 C11 C12 O12 -168.2(14) . . . . ?
N3 C11 C12 O11 -161.2(13) 3_767 . . . ?
C10 C11 C12 O11 11(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         3.478
_refine_diff_density_min         -5.731
_refine_diff_density_rms         0.404

# Attachment 'Compound3.cif'

data_r071211a
_database_code_depnum_ccdc_archive 'CCDC 710394'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H26 Er2 N3 O25'
_chemical_formula_weight         946.88

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   8.9399(18)
_cell_length_b                   22.103(4)
_cell_length_c                   13.693(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.46(3)
_cell_angle_gamma                90.00
_cell_volume                     2693.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    7051
_cell_measurement_theta_min      1.755
_cell_measurement_theta_max      27.868

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.335
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1820
_exptl_absorpt_coefficient_mu    6.300
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.7867
_exptl_absorpt_correction_T_max  0.8843
_exptl_absorpt_process_details   crystalclear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  confocal
_diffrn_measurement_device_type  'rigaku saturn'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27291
_diffrn_reflns_av_R_equivalents  0.0447
_diffrn_reflns_av_sigmaI/netI    0.0320
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4749
_reflns_number_gt                4448
_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    '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)+(0.0183P)²+30.6797P] 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         4749
_refine_ls_number_parameters     379
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0409
_refine_ls_R_factor_gt           0.0373
_refine_ls_wR_factor_ref         0.0767
_refine_ls_wR_factor_gt          0.0749
_refine_ls_goodness_of_fit_ref   1.133
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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 -0.01716(3) 0.326355(13) -0.02390(2) 0.00860(9) Uani 1 1 d . . .
Er2 Er 0.54650(3) 0.390913(14) 0.25544(2) 0.01320(9) Uani 1 1 d . . .
O1 O 0.1707(5) 0.3606(2) 0.0977(3) 0.0131(10) Uani 1 1 d . . .
O2 O 0.3113(5) 0.3457(2) 0.2403(3) 0.0126(10) Uani 1 1 d . . .
O3 O 0.1708(5) 0.3476(2) 0.4164(3) 0.0157(10) Uani 1 1 d . . .
O4 O 0.1541(5) 0.2525(2) 0.4687(3) 0.0135(10) Uani 1 1 d . . .
O5 O -0.2026(5) 0.1381(2) 0.3591(3) 0.0137(10) Uani 1 1 d . . .
O6 O -0.3514(5) 0.1505(2) 0.2194(3) 0.0177(11) Uani 1 1 d . . .
O7 O -0.2107(5) 0.1521(2) 0.0355(3) 0.0170(11) Uani 1 1 d . . .
O8 O -0.1965(5) 0.2477(2) -0.0163(3) 0.0129(10) Uani 1 1 d . . .
O9 O 0.1507(5) 0.3749(2) -0.1196(3) 0.0130(10) Uani 1 1 d . . .
O10 O 0.1575(6) 0.4500(2) -0.2278(3) 0.0180(11) Uani 1 1 d . . .
O11 O -0.2812(5) 0.4415(2) 0.1592(3) 0.0129(10) Uani 1 1 d . . .
O12 O -0.1767(5) 0.3684(2) 0.0785(3) 0.0146(10) Uani 1 1 d . . .
O13 O 0.4087(7) 0.4398(3) 0.1219(5) 0.049(2) Uani 1 1 d . . .
H13A H 0.3414 0.4206 0.0861 0.059 Uiso 1 1 d R . .
H13B H 0.4261 0.4768 0.1099 0.059 Uiso 1 1 d R . .
O14 O 0.5667(6) 0.3233(3) 0.1302(4) 0.0322(14) Uani 1 1 d . . .
H14A H 0.5756 0.2855 0.1420 0.039 Uiso 1 1 d R . .
H14B H 0.5655 0.3362 0.0714 0.039 Uiso 1 1 d R . .
O15 O 0.4332(6) 0.4097(2) 0.3967(3) 0.0195(11) Uani 1 1 d . . .
H15A H 0.4261 0.3816 0.4387 0.023 Uiso 1 1 d R . .
H15B H 0.3985 0.4448 0.4070 0.023 Uiso 1 1 d R . .
O16 O 0.5669(6) 0.2932(2) 0.3361(4) 0.0289(13) Uani 1 1 d . . .
H16A H 0.4799 0.2786 0.3395 0.035 Uiso 1 1 d R . .
H16B H 0.6292 0.2900 0.3870 0.035 Uiso 1 1 d R . .
O17 O 0.7775(6) 0.3808(2) 0.3429(4) 0.0239(12) Uani 1 1 d . . .
H17A H 0.8395 0.4068 0.3244 0.029 Uiso 1 1 d R . .
H17B H 0.7801 0.3747 0.4047 0.029 Uiso 1 1 d R . .
O18 O 0.5807(6) 0.4924(2) 0.2967(4) 0.0307(14) Uani 1 1 d . . .
H18A H 0.6339 0.5200 0.2740 0.037 Uiso 1 1 d R . .
H18B H 0.5499 0.4989 0.3529 0.037 Uiso 1 1 d R . .
N1 N -0.0055(6) 0.2709(2) 0.1357(4) 0.0094(11) Uani 1 1 d . . .
N2 N -0.0329(6) 0.2272(2) 0.3164(4) 0.0106(12) Uani 1 1 d . . .
N3 N -0.0170(5) 0.4409(2) -0.0149(4) 0.0066(11) Uani 1 1 d . . .
C1 C 0.0816(7) 0.2928(3) 0.2116(5) 0.0094(13) Uani 1 1 d . . .
C2 C 0.0652(7) 0.2717(3) 0.3052(5) 0.0119(14) Uani 1 1 d . . .
C3 C -0.1193(7) 0.2046(3) 0.2406(5) 0.0104(13) Uani 1 1 d . . .
C4 C -0.1038(7) 0.2271(3) 0.1467(5) 0.0113(14) Uani 1 1 d . . .
C5 C 0.1983(7) 0.3377(3) 0.1820(5) 0.0104(13) Uani 1 1 d . . .
C6 C 0.1395(7) 0.2935(3) 0.4034(5) 0.0118(14) Uani 1 1 d . . .
C7 C -0.2355(7) 0.1595(3) 0.2732(5) 0.0126(14) Uani 1 1 d . . .
C8 C -0.1811(7) 0.2060(3) 0.0480(5) 0.0111(14) Uani 1 1 d . . .
C9 C 0.0714(7) 0.4707(3) -0.0703(4) 0.0092(13) Uani 1 1 d . . .
C10 C -0.0905(7) 0.4671(3) 0.0540(4) 0.0089(13) Uani 1 1 d . . .
C11 C 0.1352(8) 0.4297(3) -0.1466(5) 0.0146(15) Uani 1 1 d . . .
C12 C -0.1898(7) 0.4231(3) 0.1035(5) 0.0120(14) Uani 1 1 d . . .
O19 O 0.3823(6) 0.3109(2) 0.7931(4) 0.0286(13) Uani 1 1 d . . .
H19A H 0.4460 0.3364 0.7760 0.034 Uiso 1 1 d R . .
H19B H 0.3078 0.3246 0.8202 0.034 Uiso 1 1 d R . .
O20 O 0.1085(6) 0.4210(3) 0.5738(4) 0.0324(14) Uani 1 1 d . . .
H20A H 0.1315 0.3935 0.5340 0.039 Uiso 1 1 d R . .
H20B H 0.1691 0.4265 0.6250 0.039 Uiso 1 1 d R . .
O21 O 0.4414(6) 0.5616(2) 0.4220(4) 0.0207(11) Uani 1 1 d . . .
H21A H 0.4099 0.5936 0.3920 0.025 Uiso 1 1 d R . .
H21B H 0.3777 0.5416 0.4514 0.025 Uiso 1 1 d R . .
O22 O 0.9919(6) 0.5556(2) 0.7143(4) 0.0276(13) Uani 1 1 d . . .
H22A H 0.9216 0.5556 0.6673 0.033 Uiso 1 1 d R . .
H22B H 1.0417 0.5227 0.7228 0.033 Uiso 1 1 d R . .
O23 O 0.5718(7) 0.0611(2) 0.4238(4) 0.0331(14) Uani 1 1 d . . .
H23A H 0.6093 0.0603 0.4834 0.040 Uiso 1 1 d R . .
H23B H 0.6236 0.0908 0.4061 0.040 Uiso 1 1 d R . .
O24 O 0.1699(6) 0.5118(3) 0.4437(4) 0.0317(14) Uani 1 1 d . . .
H24A H 0.1711 0.4913 0.4966 0.038 Uiso 1 1 d R . .
H24B H 0.1013 0.5385 0.4445 0.038 Uiso 1 1 d R . .
O25 O 0.4084(6) 0.2745(2) 0.5956(4) 0.0329(14) Uani 1 1 d . . .
H25A H 0.3857 0.2902 0.6492 0.040 Uiso 1 1 d R . .
H25B H 0.3590 0.2867 0.5426 0.040 Uiso 1 1 d R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O12 2.290(5) . ?
Er1 O4 2.328(4) 4_565 ?
Er1 O5 2.329(4) 4_565 ?
Er1 O9 2.344(4) . ?
Er1 O1 2.374(4) . ?
Er1 O8 2.374(4) . ?
Er1 N2 2.479(5) 4_565 ?
Er1 N1 2.500(5) . ?
Er1 N3 2.534(5) . ?
Er2 O14 2.295(5) . ?
Er2 O17 2.297(5) . ?
Er2 O15 2.305(5) . ?
Er2 O2 2.320(4) . ?
Er2 O18 2.327(5) . ?
Er2 O13 2.366(6) . ?
Er2 O11 2.397(4) 1_655 ?
Er2 O16 2.425(5) . ?
O1 C5 1.263(8) . ?
O2 C5 1.239(8) . ?
O3 C6 1.238(8) . ?
O4 C6 1.271(8) . ?
O4 Er1 2.328(4) 4_566 ?
O5 C7 1.275(8) . ?
O5 Er1 2.329(4) 4_566 ?
O6 C7 1.229(8) . ?
O7 C8 1.228(8) . ?
O8 C8 1.273(8) . ?
O9 C11 1.268(8) . ?
O10 C11 1.234(8) . ?
O11 C12 1.238(8) . ?
O11 Er2 2.397(4) 1_455 ?
O12 C12 1.266(8) . ?
O13 H13A 0.8519 . ?
O13 H13B 0.8527 . ?
O14 H14A 0.8530 . ?
O14 H14B 0.8532 . ?
O15 H15A 0.8530 . ?
O15 H15B 0.8522 . ?
O16 H16A 0.8472 . ?
O16 H16B 0.8526 . ?
O17 H17A 0.8524 . ?
O17 H17B 0.8553 . ?
O18 H18A 0.8502 . ?
O18 H18B 0.8531 . ?
N1 C4 1.326(8) . ?
N1 C1 1.329(8) . ?
N2 C3 1.331(8) . ?
N2 C2 1.335(8) . ?
N2 Er1 2.479(5) 4_566 ?
N3 C9 1.321(8) . ?
N3 C10 1.333(8) . ?
C1 C2 1.385(9) . ?
C1 C5 1.523(9) . ?
C2 C6 1.520(9) . ?
C3 C4 1.397(9) . ?
C3 C7 1.537(9) . ?
C4 C8 1.531(8) . ?
C9 C10 1.401(9) 3_565 ?
C9 C11 1.534(9) . ?
C10 C9 1.401(9) 3_565 ?
C10 C12 1.519(9) . ?
O19 H19A 0.8502 . ?
O19 H19B 0.8480 . ?
O20 H20A 0.8540 . ?
O20 H20B 0.8540 . ?
O21 H21A 0.8529 . ?
O21 H21B 0.8516 . ?
O22 H22A 0.8557 . ?
O22 H22B 0.8548 . ?
O23 H23A 0.8527 . ?
O23 H23B 0.8509 . ?
O24 H24A 0.8530 . ?
O24 H24B 0.8508 . ?
O25 H25A 0.8541 . ?
O25 H25B 0.8564 . ?

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
O12 Er1 O4 141.33(16) . 4_565 ?
O12 Er1 O5 80.83(17) . 4_565 ?
O4 Er1 O5 130.55(16) 4_565 4_565 ?
O12 Er1 O9 128.73(16) . . ?
O4 Er1 O9 81.94(16) 4_565 . ?
O5 Er1 O9 85.00(17) 4_565 . ?
O12 Er1 O1 83.20(17) . . ?
O4 Er1 O1 81.07(16) 4_565 . ?
O5 Er1 O1 141.71(16) 4_565 . ?
O9 Er1 O1 78.34(16) . . ?
O12 Er1 O8 78.90(16) . . ?
O4 Er1 O8 84.47(16) 4_565 . ?
O5 Er1 O8 80.64(16) 4_565 . ?
O9 Er1 O8 146.19(15) . . ?
O1 Er1 O8 129.69(15) . . ?
O12 Er1 N2 138.38(17) . 4_565 ?
O4 Er1 N2 65.56(16) 4_565 4_565 ?
O5 Er1 N2 65.00(16) 4_565 4_565 ?
O9 Er1 N2 73.24(17) . 4_565 ?
O1 Er1 N2 138.42(17) . 4_565 ?
O8 Er1 N2 72.95(16) . 4_565 ?
O12 Er1 N1 68.91(17) . . ?
O4 Er1 N1 72.42(17) 4_565 . ?
O5 Er1 N1 137.26(17) 4_565 . ?
O9 Er1 N1 137.53(17) . . ?
O1 Er1 N1 64.88(16) . . ?
O8 Er1 N1 64.81(16) . . ?
N2 Er1 N1 122.06(17) 4_565 . ?
O12 Er1 N3 64.09(16) . . ?
O4 Er1 N3 138.77(16) 4_565 . ?
O5 Er1 N3 72.18(16) 4_565 . ?
O9 Er1 N3 64.65(16) . . ?
O1 Er1 N3 69.53(15) . . ?
O8 Er1 N3 136.62(16) . . ?
N2 Er1 N3 121.31(17) 4_565 . ?
N1 Er1 N3 116.62(16) . . ?
O14 Er2 O17 101.3(2) . . ?
O14 Er2 O15 144.76(18) . . ?
O17 Er2 O15 91.44(18) . . ?
O14 Er2 O2 77.77(18) . . ?
O17 Er2 O2 140.11(16) . . ?
O15 Er2 O2 71.66(16) . . ?
O14 Er2 O18 142.33(19) . . ?
O17 Er2 O18 82.9(2) . . ?
O15 Er2 O18 71.37(18) . . ?
O2 Er2 O18 122.27(18) . . ?
O14 Er2 O13 78.0(2) . . ?
O17 Er2 O13 145.40(19) . . ?
O15 Er2 O13 109.2(2) . . ?
O2 Er2 O13 74.13(18) . . ?
O18 Er2 O13 78.1(2) . . ?
O14 Er2 O11 78.01(17) . 1_655 ?
O17 Er2 O11 74.87(17) . 1_655 ?
O15 Er2 O11 137.23(16) . 1_655 ?
O2 Er2 O11 140.93(15) . 1_655 ?
O18 Er2 O11 66.88(16) . 1_655 ?
O13 Er2 O11 71.14(18) . 1_655 ?
O14 Er2 O16 75.7(2) . . ?
O17 Er2 O16 69.59(17) . . ?
O15 Er2 O16 78.37(19) . . ?
O2 Er2 O16 71.67(17) . . ?
O18 Er2 O16 138.24(19) . . ?
O13 Er2 O16 140.31(19) . . ?
O11 Er2 O16 129.89(17) 1_655 . ?
C5 O1 Er1 125.2(4) . . ?
C5 O2 Er2 142.7(4) . . ?
C6 O4 Er1 122.7(4) . 4_566 ?
C7 O5 Er1 126.6(4) . 4_566 ?
C8 O8 Er1 122.1(4) . . ?
C11 O9 Er1 122.8(4) . . ?
C12 O11 Er2 133.0(4) . 1_455 ?
C12 O12 Er1 129.2(4) . . ?
Er2 O13 H13A 120.3 . . ?
Er2 O13 H13B 119.7 . . ?
H13A O13 H13B 120.0 . . ?
Er2 O14 H14A 120.5 . . ?
Er2 O14 H14B 119.5 . . ?
H14A O14 H14B 120.0 . . ?
Er2 O15 H15A 120.1 . . ?
Er2 O15 H15B 119.9 . . ?
H15A O15 H15B 120.1 . . ?
Er2 O16 H16A 109.5 . . ?
Er2 O16 H16B 117.4 . . ?
H16A O16 H16B 117.1 . . ?
Er2 O17 H17A 111.0 . . ?
Er2 O17 H17B 118.0 . . ?
H17A O17 H17B 116.3 . . ?
Er2 O18 H18A 131.9 . . ?
Er2 O18 H18B 109.5 . . ?
H18A O18 H18B 116.7 . . ?
C4 N1 C1 121.5(6) . . ?
C4 N1 Er1 119.0(4) . . ?
C1 N1 Er1 118.5(4) . . ?
C3 N2 C2 121.7(6) . . ?
C3 N2 Er1 119.3(4) . 4_566 ?
C2 N2 Er1 118.0(4) . 4_566 ?
C9 N3 C10 123.4(6) . . ?
C9 N3 Er1 117.9(4) . . ?
C10 N3 Er1 118.1(4) . . ?
N1 C1 C2 119.7(6) . . ?
N1 C1 C5 113.3(5) . . ?
C2 C1 C5 126.9(6) . . ?
N2 C2 C1 118.8(6) . . ?
N2 C2 C6 111.6(6) . . ?
C1 C2 C6 129.5(6) . . ?
N2 C3 C4 118.9(6) . . ?
N2 C3 C7 112.0(6) . . ?
C4 C3 C7 128.8(6) . . ?
N1 C4 C3 119.2(6) . . ?
N1 C4 C8 111.7(5) . . ?
C3 C4 C8 128.9(6) . . ?
O2 C5 O1 127.4(6) . . ?
O2 C5 C1 117.3(6) . . ?
O1 C5 C1 115.2(5) . . ?
O3 C6 O4 125.6(6) . . ?
O3 C6 C2 120.5(6) . . ?
O4 C6 C2 113.7(6) . . ?
O6 C7 O5 126.9(6) . . ?
O6 C7 C3 119.0(6) . . ?
O5 C7 C3 113.9(5) . . ?
O7 C8 O8 126.7(6) . . ?
O7 C8 C4 119.5(6) . . ?
O8 C8 C4 113.6(5) . . ?
N3 C9 C10 118.0(6) . 3_565 ?
N3 C9 C11 112.2(6) . . ?
C10 C9 C11 129.9(6) 3_565 . ?
N3 C10 C9 118.6(6) . 3_565 ?
N3 C10 C12 112.7(6) . . ?
C9 C10 C12 128.7(6) 3_565 . ?
O10 C11 O9 126.1(6) . . ?
O10 C11 C9 120.1(6) . . ?
O9 C11 C9 113.7(6) . . ?
O11 C12 O12 124.3(6) . . ?
O11 C12 C10 120.8(6) . . ?
O12 C12 C10 114.7(6) . . ?
H19A O19 H19B 117.3 . . ?
H20A O20 H20B 116.9 . . ?
H21A O21 H21B 117.0 . . ?
H22A O22 H22B 115.9 . . ?
H23A O23 H23B 96.5 . . ?
H24A O24 H24B 108.0 . . ?
H25A O25 H25B 117.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O12 Er1 O1 C5 72.0(5) . . . . ?
O4 Er1 O1 C5 -72.5(5) 4_565 . . . ?
O5 Er1 O1 C5 137.8(5) 4_565 . . . ?
O9 Er1 O1 C5 -156.1(5) . . . . ?
O8 Er1 O1 C5 2.5(6) . . . . ?
N2 Er1 O1 C5 -108.6(5) 4_565 . . . ?
N1 Er1 O1 C5 2.1(5) . . . . ?
N3 Er1 O1 C5 136.8(5) . . . . ?
O14 Er2 O2 C5 -60.8(7) . . . . ?
O17 Er2 O2 C5 -153.9(7) . . . . ?
O15 Er2 O2 C5 137.0(7) . . . . ?
O18 Er2 O2 C5 84.4(7) . . . . ?
O13 Er2 O2 C5 20.0(7) . . . . ?
O11 Er2 O2 C5 -8.0(8) 1_655 . . . ?
O16 Er2 O2 C5 -139.6(7) . . . . ?
O12 Er1 O8 C8 -90.3(5) . . . . ?
O4 Er1 O8 C8 54.6(5) 4_565 . . . ?
O5 Er1 O8 C8 -172.7(5) 4_565 . . . ?
O9 Er1 O8 C8 121.2(5) . . . . ?
O1 Er1 O8 C8 -19.0(6) . . . . ?
N2 Er1 O8 C8 120.7(5) 4_565 . . . ?
N1 Er1 O8 C8 -18.6(5) . . . . ?
N3 Er1 O8 C8 -121.5(5) . . . . ?
O12 Er1 O9 C11 -22.9(6) . . . . ?
O4 Er1 O9 C11 -176.7(5) 4_565 . . . ?
O5 Er1 O9 C11 51.1(5) 4_565 . . . ?
O1 Er1 O9 C11 -94.2(5) . . . . ?
O8 Er1 O9 C11 116.1(5) . . . . ?
N2 Er1 O9 C11 116.5(5) 4_565 . . . ?
N1 Er1 O9 C11 -124.0(5) . . . . ?
N3 Er1 O9 C11 -21.5(5) . . . . ?
O4 Er1 O12 C12 130.1(5) 4_565 . . . ?
O5 Er1 O12 C12 -81.5(5) 4_565 . . . ?
O9 Er1 O12 C12 -5.5(6) . . . . ?
O1 Er1 O12 C12 63.6(5) . . . . ?
O8 Er1 O12 C12 -163.7(6) . . . . ?
N2 Er1 O12 C12 -115.8(5) 4_565 . . . ?
N1 Er1 O12 C12 129.2(6) . . . . ?
N3 Er1 O12 C12 -6.9(5) . . . . ?
O12 Er1 N1 C4 85.9(5) . . . . ?
O4 Er1 N1 C4 -93.5(5) 4_565 . . . ?
O5 Er1 N1 C4 37.9(6) 4_565 . . . ?
O9 Er1 N1 C4 -149.2(4) . . . . ?
O1 Er1 N1 C4 178.3(5) . . . . ?
O8 Er1 N1 C4 -1.4(4) . . . . ?
N2 Er1 N1 C4 -48.8(5) 4_565 . . . ?
N3 Er1 N1 C4 130.1(5) . . . . ?
O12 Er1 N1 C1 -82.8(5) . . . . ?
O4 Er1 N1 C1 97.7(5) 4_565 . . . ?
O5 Er1 N1 C1 -130.8(4) 4_565 . . . ?
O9 Er1 N1 C1 42.1(6) . . . . ?
O1 Er1 N1 C1 9.5(4) . . . . ?
O8 Er1 N1 C1 -170.2(5) . . . . ?
N2 Er1 N1 C1 142.4(4) 4_565 . . . ?
N3 Er1 N1 C1 -38.6(5) . . . . ?
O12 Er1 N3 C9 -178.7(5) . . . . ?
O4 Er1 N3 C9 41.6(5) 4_565 . . . ?
O5 Er1 N3 C9 -90.4(4) 4_565 . . . ?
O9 Er1 N3 C9 2.5(4) . . . . ?
O1 Er1 N3 C9 89.0(4) . . . . ?
O8 Er1 N3 C9 -144.3(4) . . . . ?
N2 Er1 N3 C9 -46.0(5) 4_565 . . . ?
N1 Er1 N3 C9 135.0(4) . . . . ?
O12 Er1 N3 C10 9.8(4) . . . . ?
O4 Er1 N3 C10 -129.9(4) 4_565 . . . ?
O5 Er1 N3 C10 98.1(4) 4_565 . . . ?
O9 Er1 N3 C10 -169.0(5) . . . . ?
O1 Er1 N3 C10 -82.6(4) . . . . ?
O8 Er1 N3 C10 44.1(5) . . . . ?
N2 Er1 N3 C10 142.4(4) 4_565 . . . ?
N1 Er1 N3 C10 -36.5(5) . . . . ?
C4 N1 C1 C2 -3.0(10) . . . . ?
Er1 N1 C1 C2 165.4(5) . . . . ?
C4 N1 C1 C5 173.7(6) . . . . ?
Er1 N1 C1 C5 -17.9(7) . . . . ?
C3 N2 C2 C1 -2.8(9) . . . . ?
Er1 N2 C2 C1 165.5(5) 4_566 . . . ?
C3 N2 C2 C6 174.7(6) . . . . ?
Er1 N2 C2 C6 -17.0(7) 4_566 . . . ?
N1 C1 C2 N2 3.5(10) . . . . ?
C5 C1 C2 N2 -172.7(6) . . . . ?
N1 C1 C2 C6 -173.5(6) . . . . ?
C5 C1 C2 C6 10.3(11) . . . . ?
C2 N2 C3 C4 1.7(10) . . . . ?
Er1 N2 C3 C4 -166.5(5) 4_566 . . . ?
C2 N2 C3 C7 -173.2(6) . . . . ?
Er1 N2 C3 C7 18.6(7) 4_566 . . . ?
C1 N1 C4 C3 1.8(10) . . . . ?
Er1 N1 C4 C3 -166.6(5) . . . . ?
C1 N1 C4 C8 -175.3(6) . . . . ?
Er1 N1 C4 C8 16.3(7) . . . . ?
N2 C3 C4 N1 -1.1(10) . . . . ?
C7 C3 C4 N1 172.8(6) . . . . ?
N2 C3 C4 C8 175.4(6) . . . . ?
C7 C3 C4 C8 -10.6(12) . . . . ?
Er2 O2 C5 O1 -6.4(12) . . . . ?
Er2 O2 C5 C1 170.1(5) . . . . ?
Er1 O1 C5 O2 164.8(5) . . . . ?
Er1 O1 C5 C1 -11.7(8) . . . . ?
N1 C1 C5 O2 -157.7(6) . . . . ?
C2 C1 C5 O2 18.7(10) . . . . ?
N1 C1 C5 O1 19.2(8) . . . . ?
C2 C1 C5 O1 -164.4(6) . . . . ?
Er1 O4 C6 O3 142.5(6) 4_566 . . . ?
Er1 O4 C6 C2 -32.4(7) 4_566 . . . ?
N2 C2 C6 O3 -144.2(6) . . . . ?
C1 C2 C6 O3 33.0(11) . . . . ?
N2 C2 C6 O4 31.1(8) . . . . ?
C1 C2 C6 O4 -151.8(7) . . . . ?
Er1 O5 C7 O6 -162.8(5) 4_566 . . . ?
Er1 O5 C7 C3 12.4(8) 4_566 . . . ?
N2 C3 C7 O6 155.9(6) . . . . ?
C4 C3 C7 O6 -18.3(11) . . . . ?
N2 C3 C7 O5 -19.6(8) . . . . ?
C4 C3 C7 O5 166.1(7) . . . . ?
Er1 O8 C8 O7 -140.4(6) . . . . ?
Er1 O8 C8 C4 33.5(7) . . . . ?
N1 C4 C8 O7 143.0(6) . . . . ?
C3 C4 C8 O7 -33.7(11) . . . . ?
N1 C4 C8 O8 -31.4(8) . . . . ?
C3 C4 C8 O8 151.8(7) . . . . ?
C10 N3 C9 C10 1.3(10) . . . 3_565 ?
Er1 N3 C9 C10 -169.8(4) . . . 3_565 ?
C10 N3 C9 C11 -177.2(5) . . . . ?
Er1 N3 C9 C11 11.7(6) . . . . ?
C9 N3 C10 C9 -1.3(10) . . . 3_565 ?
Er1 N3 C10 C9 169.8(4) . . . 3_565 ?
C9 N3 C10 C12 177.3(5) . . . . ?
Er1 N3 C10 C12 -11.6(6) . . . . ?
Er1 O9 C11 O10 -139.8(6) . . . . ?
Er1 O9 C11 C9 35.4(7) . . . . ?
N3 C9 C11 O10 146.3(6) . . . . ?
C10 C9 C11 O10 -32.0(10) 3_565 . . . ?
N3 C9 C11 O9 -29.2(8) . . . . ?
C10 C9 C11 O9 152.5(6) 3_565 . . . ?
Er2 O11 C12 O12 6.2(10) 1_455 . . . ?
Er2 O11 C12 C10 -178.1(4) 1_455 . . . ?
Er1 O12 C12 O11 179.3(4) . . . . ?
Er1 O12 C12 C10 3.5(8) . . . . ?
N3 C10 C12 O11 -169.9(6) . . . . ?
C9 C10 C12 O11 8.5(10) 3_565 . . . ?
N3 C10 C12 O12 6.2(8) . . . . ?
C9 C10 C12 O12 -175.4(6) 3_565 . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         4.763
_refine_diff_density_min         -1.971
_refine_diff_density_rms         0.189


