# Electronic Supplementary Material for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               CrystEngComm

_journal_coden_Cambridge         1350
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Linpei Jin'
_publ_contact_author_email       LPJIN@BNU.EDU.CN

_publ_section_title              
;
Water chain supported architecture of lanthanide
coordination polymers with pyrazinetricarboxylic acid
;
loop_
_publ_author_name
'Linpei Jin.'
'Yonghong Wan.'
'Feng-Qin Wang.'
'Kezhi Wang.'
;
Xiang-Jun Zheng
;
'Xiao-Yu Zhou.'

# Attachment '1-eu.cif'

data_compound1
_database_code_depnum_ccdc_archive 'CCDC 291610'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H13 Eu N2 O12'
_chemical_formula_weight         469.15

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'
Eu Eu -0.1578 3.6682 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/m

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

_cell_length_a                   9.571(4)
_cell_length_b                   6.751(2)
_cell_length_c                   11.093(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.300(5)
_cell_angle_gamma                90.00
_cell_volume                     658.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3035
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      26.33

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             456
_exptl_absorpt_coefficient_mu    4.836
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_T_max  0.608
_exptl_absorpt_process_details   SADABS

_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3768
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0448
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         26.35
_reflns_number_total             1454
_reflns_number_gt                1355
_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, 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)+(0.0810P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         1454
_refine_ls_number_parameters     125
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0424
_refine_ls_R_factor_gt           0.0402
_refine_ls_wR_factor_ref         0.1073
_refine_ls_wR_factor_gt          0.1052
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_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
Eu1 Eu 0.38518(3) 0.7500 0.23011(3) 0.01358(18) Uani 1 2 d S . .
O1 O 0.2424(5) 0.7500 -0.0031(5) 0.0232(12) Uani 1 2 d S . .
O2 O 0.0296(6) 0.7500 -0.1830(6) 0.0310(14) Uani 1 2 d S . .
O3 O -0.2970(4) 0.9141(5) -0.2196(4) 0.0273(9) Uani 1 1 d . . .
O4 O 0.2816(6) 0.7500 0.3988(5) 0.0222(11) Uani 1 2 d S . .
O5 O 0.0903(6) 0.7500 0.4666(6) 0.0368(16) Uani 1 2 d S . .
N1 N 0.0964(7) 0.7500 0.1519(7) 0.0166(13) Uani 1 2 d S . .
N2 N -0.2158(7) 0.7500 0.0650(7) 0.0244(14) Uani 1 2 d S . .
C1 C 0.0984(7) 0.7500 -0.0639(7) 0.0168(14) Uani 1 2 d S . .
C2 C 0.0092(8) 0.7500 0.0234(7) 0.0152(14) Uani 1 2 d S . .
C3 C -0.1496(8) 0.7500 -0.0204(8) 0.0182(15) Uani 1 2 d S . .
C4 C -0.2562(7) 0.7500 -0.1649(8) 0.0170(14) Uani 1 2 d S . .
C5 C -0.1268(8) 0.7500 0.1915(10) 0.0292(18) Uani 1 2 d S . .
H5A H -0.1715 0.7500 0.2522 0.035 Uiso 1 2 calc SR . .
C6 C 0.0323(8) 0.7500 0.2376(7) 0.0162(14) Uani 1 2 d S . .
C7 C 0.1434(10) 0.7500 0.3813(8) 0.0213(16) Uani 1 2 d S . .
O6 O 0.5765(4) 0.5520(6) 0.4049(4) 0.0348(10) Uani 1 1 d . . .
H6A H 0.5507 0.4344 0.4143 0.042 Uiso 1 1 d R . .
H6B H 0.6263 0.5926 0.4828 0.042 Uiso 1 1 d R . .
O7 O 0.5331(5) 0.5422(7) 0.1369(5) 0.0409(11) Uani 1 1 d . . .
H7A H 0.5737 0.5912 0.0880 0.049 Uiso 1 1 d R . .
H7B H 0.6030 0.4668 0.1872 0.049 Uiso 1 1 d R . .
O8 O 0.7312(6) 1.2500 0.2679(6) 0.0305(14) Uani 1 2 d S . .
H8A H 0.7777 1.2500 0.3510 0.037 Uiso 1 2 d SR . .
H8B H 0.8000 1.2500 0.2375 0.037 Uiso 1 2 d SR . .
O9 O 0.8408(7) 0.7500 0.5457(7) 0.0469(19) Uani 1 2 d S . .
H9A H 0.9072 0.7500 0.5127 0.056 Uiso 1 2 d SR . .
H9B H 0.8928 0.7500 0.6280 0.056 Uiso 1 2 d SR . .


_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
Eu1 O1 2.400(5) . ?
Eu1 O3 2.407(4) 2_545 ?
Eu1 O3 2.407(4) 3_575 ?
Eu1 O4 2.440(6) . ?
Eu1 O6 2.468(4) . ?
Eu1 O6 2.468(4) 4_575 ?
Eu1 O7 2.489(4) 4_575 ?
Eu1 O7 2.489(4) . ?
Eu1 N1 2.548(6) . ?
O1 C1 1.273(8) . ?
O2 C1 1.222(9) . ?
O3 C4 1.249(5) . ?
O3 Eu1 2.407(4) 3_575 ?
O4 C7 1.258(10) . ?
O5 C7 1.239(11) . ?
N1 C6 1.319(10) . ?
N1 C2 1.337(10) . ?
N2 C5 1.322(12) . ?
N2 C3 1.333(11) . ?
C1 C2 1.523(10) . ?
C2 C3 1.401(9) . ?
C3 C4 1.521(10) . ?
C4 O3 1.249(5) 4_575 ?
C5 C6 1.402(9) . ?
C5 H5A 0.9300 . ?
C6 C7 1.527(10) . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8500 . ?
O8 H8A 0.8499 . ?
O8 H8B 0.8501 . ?
O9 H9A 0.8500 . ?
O9 H9B 0.8499 . ?

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 Eu1 O3 84.75(11) . 2_545 ?
O1 Eu1 O3 84.75(11) . 3_575 ?
O3 Eu1 O3 140.90(18) 2_545 3_575 ?
O1 Eu1 O4 126.57(17) . . ?
O3 Eu1 O4 78.23(11) 2_545 . ?
O3 Eu1 O4 78.23(11) 3_575 . ?
O1 Eu1 O6 140.87(13) . . ?
O3 Eu1 O6 70.41(14) 2_545 . ?
O3 Eu1 O6 133.28(14) 3_575 . ?
O4 Eu1 O6 78.34(15) . . ?
O1 Eu1 O6 140.87(13) . 4_575 ?
O3 Eu1 O6 133.28(14) 2_545 4_575 ?
O3 Eu1 O6 70.41(14) 3_575 4_575 ?
O4 Eu1 O6 78.34(15) . 4_575 ?
O6 Eu1 O6 65.6(2) . 4_575 ?
O1 Eu1 O7 74.17(15) . 4_575 ?
O3 Eu1 O7 139.20(15) 2_545 4_575 ?
O3 Eu1 O7 72.25(15) 3_575 4_575 ?
O4 Eu1 O7 142.08(12) . 4_575 ?
O6 Eu1 O7 105.32(16) . 4_575 ?
O6 Eu1 O7 69.75(16) 4_575 4_575 ?
O1 Eu1 O7 74.17(15) . . ?
O3 Eu1 O7 72.25(15) 2_545 . ?
O3 Eu1 O7 139.20(16) 3_575 . ?
O4 Eu1 O7 142.08(12) . . ?
O6 Eu1 O7 69.75(16) . . ?
O6 Eu1 O7 105.32(16) 4_575 . ?
O7 Eu1 O7 68.6(2) 4_575 . ?
O1 Eu1 N1 63.6(2) . . ?
O3 Eu1 N1 70.80(9) 2_545 . ?
O3 Eu1 N1 70.80(9) 3_575 . ?
O4 Eu1 N1 63.0(2) . . ?
O6 Eu1 N1 129.44(15) . . ?
O6 Eu1 N1 129.44(15) 4_575 . ?
O7 Eu1 N1 125.23(16) 4_575 . ?
O7 Eu1 N1 125.23(17) . . ?
C1 O1 Eu1 127.3(5) . . ?
C4 O3 Eu1 153.6(5) . 3_575 ?
C7 O4 Eu1 127.1(5) . . ?
C6 N1 C2 119.7(6) . . ?
C6 N1 Eu1 120.4(5) . . ?
C2 N1 Eu1 119.9(5) . . ?
C5 N2 C3 117.8(7) . . ?
O2 C1 O1 125.5(7) . . ?
O2 C1 C2 119.3(6) . . ?
O1 C1 C2 115.2(6) . . ?
N1 C2 C3 120.3(7) . . ?
N1 C2 C1 114.0(6) . . ?
C3 C2 C1 125.7(6) . . ?
N2 C3 C2 120.6(7) . . ?
N2 C3 C4 116.1(6) . . ?
C2 C3 C4 123.3(7) . . ?
O3 C4 O3 124.9(7) . 4_575 ?
O3 C4 C3 117.5(4) . . ?
O3 C4 C3 117.5(4) 4_575 . ?
N2 C5 C6 122.5(8) . . ?
N2 C5 H5A 118.7 . . ?
C6 C5 H5A 118.7 . . ?
N1 C6 C5 119.0(7) . . ?
N1 C6 C7 115.0(6) . . ?
C5 C6 C7 126.0(8) . . ?
O5 C7 O4 127.3(8) . . ?
O5 C7 C6 118.1(7) . . ?
O4 C7 C6 114.6(7) . . ?
Eu1 O6 H6A 116.1 . . ?
Eu1 O6 H6B 124.5 . . ?
H6A O6 H6B 104.5 . . ?
Eu1 O7 H7A 121.7 . . ?
Eu1 O7 H7B 119.6 . . ?
H7A O7 H7B 102.2 . . ?
H8A O8 H8B 105.9 . . ?
H9A O9 H9B 104.0 . . ?

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
O3 Eu1 O1 C1 71.14(10) 2_545 . . . ?
O3 Eu1 O1 C1 -71.14(10) 3_575 . . . ?
O4 Eu1 O1 C1 0.0 . . . . ?
O6 Eu1 O1 C1 120.9(2) . . . . ?
O6 Eu1 O1 C1 -120.9(2) 4_575 . . . ?
O7 Eu1 O1 C1 -144.15(12) 4_575 . . . ?
O7 Eu1 O1 C1 144.15(12) . . . . ?
N1 Eu1 O1 C1 0.0 . . . . ?
O1 Eu1 O4 C7 0.000(2) . . . . ?
O3 Eu1 O4 C7 -74.28(9) 2_545 . . . ?
O3 Eu1 O4 C7 74.28(9) 3_575 . . . ?
O6 Eu1 O4 C7 -146.42(11) . . . . ?
O6 Eu1 O4 C7 146.42(11) 4_575 . . . ?
O7 Eu1 O4 C7 113.5(2) 4_575 . . . ?
O7 Eu1 O4 C7 -113.5(2) . . . . ?
N1 Eu1 O4 C7 0.000(2) . . . . ?
O1 Eu1 N1 C6 180.0 . . . . ?
O3 Eu1 N1 C6 86.27(12) 2_545 . . . ?
O3 Eu1 N1 C6 -86.27(12) 3_575 . . . ?
O4 Eu1 N1 C6 0.0 . . . . ?
O6 Eu1 N1 C6 44.54(17) . . . . ?
O6 Eu1 N1 C6 -44.54(17) 4_575 . . . ?
O7 Eu1 N1 C6 -136.39(16) 4_575 . . . ?
O7 Eu1 N1 C6 136.39(16) . . . . ?
O1 Eu1 N1 C2 0.0 . . . . ?
O3 Eu1 N1 C2 -93.73(12) 2_545 . . . ?
O3 Eu1 N1 C2 93.73(12) 3_575 . . . ?
O4 Eu1 N1 C2 180.0 . . . . ?
O6 Eu1 N1 C2 -135.46(17) . . . . ?
O6 Eu1 N1 C2 135.46(17) 4_575 . . . ?
O7 Eu1 N1 C2 43.61(16) 4_575 . . . ?
O7 Eu1 N1 C2 -43.61(16) . . . . ?
Eu1 O1 C1 O2 180.0 . . . . ?
Eu1 O1 C1 C2 0.0 . . . . ?
C6 N1 C2 C3 0.0 . . . . ?
Eu1 N1 C2 C3 180.0 . . . . ?
C6 N1 C2 C1 180.0 . . . . ?
Eu1 N1 C2 C1 0.0 . . . . ?
O2 C1 C2 N1 180.0 . . . . ?
O1 C1 C2 N1 0.0 . . . . ?
O2 C1 C2 C3 0.0 . . . . ?
O1 C1 C2 C3 180.0 . . . . ?
C5 N2 C3 C2 0.0 . . . . ?
C5 N2 C3 C4 180.0 . . . . ?
N1 C2 C3 N2 0.0 . . . . ?
C1 C2 C3 N2 180.0 . . . . ?
N1 C2 C3 C4 180.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
Eu1 O3 C4 O3 136.1(6) 3_575 . . 4_575 ?
Eu1 O3 C4 C3 -43.4(12) 3_575 . . . ?
N2 C3 C4 O3 89.8(6) . . . . ?
C2 C3 C4 O3 -90.2(6) . . . . ?
N2 C3 C4 O3 -89.8(6) . . . 4_575 ?
C2 C3 C4 O3 90.2(6) . . . 4_575 ?
C3 N2 C5 C6 0.0 . . . . ?
C2 N1 C6 C5 0.000(1) . . . . ?
Eu1 N1 C6 C5 180.0 . . . . ?
C2 N1 C6 C7 180.000(1) . . . . ?
Eu1 N1 C6 C7 0.000(1) . . . . ?
N2 C5 C6 N1 0.0 . . . . ?
N2 C5 C6 C7 180.000(2) . . . . ?
Eu1 O4 C7 O5 180.000(2) . . . . ?
Eu1 O4 C7 C6 0.000(2) . . . . ?
N1 C6 C7 O5 180.000(1) . . . . ?
C5 C6 C7 O5 0.000(2) . . . . ?
N1 C6 C7 O4 0.000(1) . . . . ?
C5 C6 C7 O4 180.000(1) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        26.35
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.094
_refine_diff_density_min         -2.697
_refine_diff_density_rms         0.258

# Attachment '2-gd.cif'

data_compound2
_database_code_depnum_ccdc_archive 'CCDC 291611'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H13 Gd N2 O12'
_chemical_formula_weight         474.44

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'
Gd Gd -0.1653 3.9035 '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)/m

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

_cell_length_a                   9.6900(16)
_cell_length_b                   6.8211(14)
_cell_length_c                   11.236(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.333(8)
_cell_angle_gamma                90.00
_cell_volume                     681.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    2407
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.07

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.311
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             458
_exptl_absorpt_coefficient_mu    4.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   sadabs

_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3157
_diffrn_reflns_av_R_equivalents  0.0939
_diffrn_reflns_av_sigmaI/netI    0.0901
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         26.02
_reflns_number_total             1437
_reflns_number_gt                1273
_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, 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)+(0.0989P)²+6.0548P] 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         1437
_refine_ls_number_parameters     124
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1653
_refine_ls_wR_factor_gt          0.1555
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_restrained_S_all      1.079
_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
Gd1 Gd 0.38464(6) 0.7500 0.23036(6) 0.0209(3) Uani 1 2 d S . .
O1 O 0.2429(10) 0.7500 -0.0019(10) 0.030(2) Uani 1 2 d S . .
O2 O 0.0288(11) 0.7500 -0.1841(11) 0.040(3) Uani 1 2 d S . .
O3 O -0.2962(8) 0.9158(11) -0.2188(8) 0.0358(18) Uani 1 1 d . . .
O4 O 0.2838(10) 0.7500 0.4015(10) 0.030(2) Uani 1 2 d S . .
O5 O 0.0902(12) 0.7500 0.4660(11) 0.045(3) Uani 1 2 d S . .
N1 N 0.0975(12) 0.7500 0.1520(11) 0.020(2) Uani 1 2 d S . .
N2 N -0.2164(12) 0.7500 0.0645(13) 0.030(3) Uani 1 2 d S . .
C1 C 0.0985(15) 0.7500 -0.0639(15) 0.028(3) Uani 1 2 d S . .
C2 C 0.0101(14) 0.7500 0.0232(13) 0.022(3) Uani 1 2 d S . .
C3 C -0.1504(14) 0.7500 -0.0214(14) 0.023(3) Uani 1 2 d S . .
C4 C -0.2560(13) 0.7500 -0.1664(14) 0.024(3) Uani 1 2 d S . .
C5 C -0.1270(15) 0.7500 0.1924(16) 0.034(4) Uani 1 2 d S . .
H5 H -0.1711 0.7500 0.2523 0.041 Uiso 1 2 calc SR . .
C6 C 0.0323(15) 0.7500 0.2378(13) 0.025(3) Uani 1 2 d S . .
C7 C 0.1423(16) 0.7500 0.3802(15) 0.027(3) Uani 1 2 d S . .
O6 O 0.5763(8) 0.5519(13) 0.4052(8) 0.043(2) Uani 1 1 d . . .
H6A H 0.5499 0.4357 0.4138 0.052 Uiso 1 1 d R . .
H6B H 0.6250 0.5920 0.4822 0.052 Uiso 1 1 d R . .
O7 O 0.5335(9) 0.5444(15) 0.1384(8) 0.049(2) Uani 1 1 d . . .
H7A H 0.5705 0.5838 0.0856 0.059 Uiso 1 1 d R . .
H7B H 0.5935 0.4565 0.1838 0.059 Uiso 1 1 d R . .
O8 O 0.7300(11) 1.2500 0.2686(11) 0.038(3) Uani 1 2 d S . .
H8A H 0.7773 1.2500 0.3504 0.046 Uiso 1 2 d SR . .
H8B H 0.7982 1.2500 0.2388 0.046 Uiso 1 2 d SR . .
O9 O 0.8419(12) 0.7500 0.5442(12) 0.052(4) Uani 1 2 d S . .
H9A H 0.9081 0.7500 0.5124 0.063 Uiso 1 2 d SR . .
H9B H 0.8912 0.7500 0.6259 0.063 Uiso 1 2 d SR . .


_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
Gd1 O1 2.420(10) . ?
Gd1 O3 2.421(8) 2_545 ?
Gd1 O3 2.421(8) 3_575 ?
Gd1 O4 2.478(10) . ?
Gd1 O6 2.499(7) 4_575 ?
Gd1 O6 2.499(7) . ?
Gd1 O7 2.509(8) 4_575 ?
Gd1 O7 2.509(8) . ?
Gd1 N1 2.565(10) . ?
O1 C1 1.293(16) . ?
O2 C1 1.248(19) . ?
O3 C4 1.263(9) . ?
O3 Gd1 2.421(8) 3_575 ?
O4 C7 1.295(17) . ?
O5 C7 1.253(18) . ?
N1 C6 1.346(16) . ?
N1 C2 1.357(18) . ?
N2 C3 1.353(18) . ?
N2 C5 1.35(2) . ?
C1 C2 1.535(18) . ?
C2 C3 1.432(16) . ?
C3 C4 1.543(19) . ?
C4 O3 1.263(9) 4_575 ?
C5 C6 1.420(18) . ?
C5 H5 0.9300 . ?
C6 C7 1.53(2) . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8500 . ?
O7 H7B 0.8500 . ?
O8 H8A 0.8498 . ?
O8 H8B 0.8500 . ?
O9 H9A 0.8501 . ?
O9 H9B 0.8501 . ?

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 Gd1 O3 84.5(2) . 2_545 ?
O1 Gd1 O3 84.5(2) . 3_575 ?
O3 Gd1 O3 140.7(4) 2_545 3_575 ?
O1 Gd1 O4 127.4(3) . . ?
O3 Gd1 O4 78.6(2) 2_545 . ?
O3 Gd1 O4 78.6(2) 3_575 . ?
O1 Gd1 O6 140.8(2) . 4_575 ?
O3 Gd1 O6 133.5(3) 2_545 4_575 ?
O3 Gd1 O6 70.7(3) 3_575 4_575 ?
O4 Gd1 O6 77.8(3) . 4_575 ?
O1 Gd1 O6 140.8(2) . . ?
O3 Gd1 O6 70.7(3) 2_545 . ?
O3 Gd1 O6 133.5(3) 3_575 . ?
O4 Gd1 O6 77.8(3) . . ?
O6 Gd1 O6 65.5(4) 4_575 . ?
O1 Gd1 O7 74.3(3) . 4_575 ?
O3 Gd1 O7 138.9(3) 2_545 4_575 ?
O3 Gd1 O7 72.6(3) 3_575 4_575 ?
O4 Gd1 O7 141.9(2) . 4_575 ?
O6 Gd1 O7 69.6(3) 4_575 4_575 ?
O6 Gd1 O7 104.9(3) . 4_575 ?
O1 Gd1 O7 74.3(3) . . ?
O3 Gd1 O7 72.6(3) 2_545 . ?
O3 Gd1 O7 138.9(3) 3_575 . ?
O4 Gd1 O7 141.9(2) . . ?
O6 Gd1 O7 104.9(3) 4_575 . ?
O6 Gd1 O7 69.6(3) . . ?
O7 Gd1 O7 68.0(4) 4_575 . ?
O1 Gd1 N1 63.5(3) . . ?
O3 Gd1 N1 70.64(18) 2_545 . ?
O3 Gd1 N1 70.64(18) 3_575 . ?
O4 Gd1 N1 63.8(3) . . ?
O6 Gd1 N1 129.6(3) 4_575 . ?
O6 Gd1 N1 129.6(3) . . ?
O7 Gd1 N1 125.5(3) 4_575 . ?
O7 Gd1 N1 125.5(3) . . ?
C1 O1 Gd1 127.7(9) . . ?
C4 O3 Gd1 154.9(8) . 3_575 ?
C7 O4 Gd1 124.8(9) . . ?
C6 N1 C2 119.5(11) . . ?
C6 N1 Gd1 120.5(8) . . ?
C2 N1 Gd1 120.0(8) . . ?
C3 N2 C5 118.2(11) . . ?
O2 C1 O1 126.2(13) . . ?
O2 C1 C2 119.3(11) . . ?
O1 C1 C2 114.5(12) . . ?
N1 C2 C3 120.3(12) . . ?
N1 C2 C1 114.2(10) . . ?
C3 C2 C1 125.5(12) . . ?
N2 C3 C2 120.4(12) . . ?
N2 C3 C4 116.7(11) . . ?
C2 C3 C4 122.9(12) . . ?
O3 C4 O3 127.1(13) 4_575 . ?
O3 C4 C3 116.4(6) 4_575 . ?
O3 C4 C3 116.4(6) . . ?
N2 C5 C6 122.0(13) . . ?
N2 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
N1 C6 C5 119.6(13) . . ?
N1 C6 C7 114.7(11) . . ?
C5 C6 C7 125.7(12) . . ?
O5 C7 O4 125.3(14) . . ?
O5 C7 C6 118.5(12) . . ?
O4 C7 C6 116.2(12) . . ?
Gd1 O6 H6A 115.5 . . ?
Gd1 O6 H6B 124.5 . . ?
H6A O6 H6B 104.8 . . ?
Gd1 O7 H7A 125.6 . . ?
Gd1 O7 H7B 121.0 . . ?
H7A O7 H7B 105.3 . . ?
H8A O8 H8B 104.8 . . ?
H9A O9 H9B 105.0 . . ?

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
O3 Gd1 O1 C1 71.09(19) 2_545 . . . ?
O3 Gd1 O1 C1 -71.09(19) 3_575 . . . ?
O4 Gd1 O1 C1 0.0 . . . . ?
O6 Gd1 O1 C1 -121.1(4) 4_575 . . . ?
O6 Gd1 O1 C1 121.1(4) . . . . ?
O7 Gd1 O1 C1 -144.5(2) 4_575 . . . ?
O7 Gd1 O1 C1 144.5(2) . . . . ?
N1 Gd1 O1 C1 0.0 . . . . ?
O1 Gd1 O4 C7 0.000(3) . . . . ?
O3 Gd1 O4 C7 -73.90(19) 2_545 . . . ?
O3 Gd1 O4 C7 73.90(19) 3_575 . . . ?
O6 Gd1 O4 C7 146.4(2) 4_575 . . . ?
O6 Gd1 O4 C7 -146.4(2) . . . . ?
O7 Gd1 O4 C7 115.0(4) 4_575 . . . ?
O7 Gd1 O4 C7 -115.0(4) . . . . ?
N1 Gd1 O4 C7 0.000(3) . . . . ?
O1 Gd1 N1 C6 180.000(2) . . . . ?
O3 Gd1 N1 C6 86.5(2) 2_545 . . . ?
O3 Gd1 N1 C6 -86.5(2) 3_575 . . . ?
O4 Gd1 N1 C6 0.000(2) . . . . ?
O6 Gd1 N1 C6 -44.6(3) 4_575 . . . ?
O6 Gd1 N1 C6 44.6(3) . . . . ?
O7 Gd1 N1 C6 -136.6(3) 4_575 . . . ?
O7 Gd1 N1 C6 136.6(3) . . . . ?
O1 Gd1 N1 C2 0.0 . . . . ?
O3 Gd1 N1 C2 -93.5(2) 2_545 . . . ?
O3 Gd1 N1 C2 93.5(2) 3_575 . . . ?
O4 Gd1 N1 C2 180.0 . . . . ?
O6 Gd1 N1 C2 135.4(3) 4_575 . . . ?
O6 Gd1 N1 C2 -135.4(3) . . . . ?
O7 Gd1 N1 C2 43.4(3) 4_575 . . . ?
O7 Gd1 N1 C2 -43.4(3) . . . . ?
Gd1 O1 C1 O2 180.000(2) . . . . ?
Gd1 O1 C1 C2 0.000(1) . . . . ?
C6 N1 C2 C3 0.000(1) . . . . ?
Gd1 N1 C2 C3 180.0 . . . . ?
C6 N1 C2 C1 180.000(1) . . . . ?
Gd1 N1 C2 C1 0.0 . . . . ?
O2 C1 C2 N1 180.000(2) . . . . ?
O1 C1 C2 N1 0.0 . . . . ?
O2 C1 C2 C3 0.000(2) . . . . ?
O1 C1 C2 C3 180.0 . . . . ?
C5 N2 C3 C2 0.000(1) . . . . ?
C5 N2 C3 C4 180.000(2) . . . . ?
N1 C2 C3 N2 0.000(2) . . . . ?
C1 C2 C3 N2 180.0 . . . . ?
N1 C2 C3 C4 180.000(1) . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
Gd1 O3 C4 O3 133.9(12) 3_575 . . 4_575 ?
Gd1 O3 C4 C3 -44(2) 3_575 . . . ?
N2 C3 C4 O3 -89.1(10) . . . 4_575 ?
C2 C3 C4 O3 90.9(10) . . . 4_575 ?
N2 C3 C4 O3 89.1(10) . . . . ?
C2 C3 C4 O3 -90.9(10) . . . . ?
C3 N2 C5 C6 0.000(2) . . . . ?
C2 N1 C6 C5 0.000(2) . . . . ?
Gd1 N1 C6 C5 180.000(1) . . . . ?
C2 N1 C6 C7 180.000(3) . . . . ?
Gd1 N1 C6 C7 0.000(2) . . . . ?
N2 C5 C6 N1 0.000(2) . . . . ?
N2 C5 C6 C7 180.000(3) . . . . ?
Gd1 O4 C7 O5 180.000(3) . . . . ?
Gd1 O4 C7 C6 0.000(4) . . . . ?
N1 C6 C7 O5 180.000(3) . . . . ?
C5 C6 C7 O5 0.000(3) . . . . ?
N1 C6 C7 O4 0.000(3) . . . . ?
C5 C6 C7 O4 180.000(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        26.02
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         2.110
_refine_diff_density_min         -2.882
_refine_diff_density_rms         0.316

# Attachment '4-yb.cif'

data_compound4
_database_code_depnum_ccdc_archive 'CCDC 692765'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H7 N2 O9 Yb'
_chemical_formula_weight         436.19

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           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   9.5054(10)
_cell_length_b                   6.5175(7)
_cell_length_c                   17.0878(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1058.61(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3979
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.73

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.737
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    8.886
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_T_max  0.414
_exptl_absorpt_process_details   SADABS

_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6657
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.38
_diffrn_reflns_theta_max         27.78
_reflns_number_total             1359
_reflns_number_gt                1281
_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, 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)+(0.0504P)²+1.4230P] 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     SHELXL
_refine_ls_extinction_coef       0.0092(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1359
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0284
_refine_ls_R_factor_gt           0.0269
_refine_ls_wR_factor_ref         0.0704
_refine_ls_wR_factor_gt          0.0695
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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 0.21920(2) 0.2500 0.379117(11) 0.01140(14) Uani 1 2 d S . .
O1 O 0.2522(5) 0.2500 0.5117(2) 0.0194(9) Uani 1 2 d S . .
O2 O 0.3868(6) 0.2500 0.61929(19) 0.0256(11) Uani 1 2 d S . .
O3 O 0.7108(4) 0.0805(6) 0.63248(18) 0.0255(8) Uani 1 1 d . . .
O4 O 0.5976(5) 0.2500 0.2293(2) 0.0374(13) Uani 1 2 d S . .
O5 O 0.3805(5) 0.2500 0.2746(2) 0.0214(9) Uani 1 2 d S . .
N1 N 0.4646(5) 0.2500 0.4192(2) 0.0117(8) Uani 1 2 d S . .
N2 N 0.7431(6) 0.2500 0.4624(3) 0.0203(10) Uani 1 2 d S . .
C1 C 0.3697(6) 0.2500 0.5481(3) 0.0156(10) Uani 1 2 d S . .
C2 C 0.4981(6) 0.2500 0.4952(3) 0.0117(10) Uani 1 2 d S . .
C3 C 0.6407(6) 0.2500 0.5162(3) 0.0147(10) Uani 1 2 d S . .
C4 C 0.6923(6) 0.2500 0.6000(3) 0.0128(10) Uani 1 2 d S . .
C5 C 0.7038(7) 0.2500 0.3866(3) 0.0193(13) Uani 1 2 d S . .
H5 H 0.7726 0.2500 0.3479 0.023 Uiso 1 2 calc SR . .
C6 C 0.5641(6) 0.2500 0.3653(3) 0.0147(10) Uani 1 2 d S . .
C7 C 0.5104(6) 0.2500 0.2829(3) 0.0168(11) Uani 1 2 d S . .
O6 O 0.0256(4) 0.0389(5) 0.41728(17) 0.0336(7) Uani 1 1 d . . .
H6A H 0.0473 -0.0710 0.4412 0.040 Uiso 1 1 d R . .
H6B H -0.0635 0.0448 0.4132 0.040 Uiso 1 1 d R . .
O7 O 0.1115(6) 0.2500 0.6799(3) 0.0453(14) Uani 1 2 d S . .
H7A H 0.1820 0.2500 0.6492 0.054 Uiso 1 2 d SR . .
H7B H 0.0291 0.2500 0.6604 0.054 Uiso 1 2 d SR . .


_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 2.183(4) 6_556 ?
Yb1 O3 2.263(4) 4_656 ?
Yb1 O1 2.287(4) . ?
Yb1 O5 2.354(4) . ?
Yb1 O6 2.389(3) . ?
Yb1 N1 2.431(5) . ?
O1 C1 1.278(7) . ?
O2 C1 1.228(6) . ?
O3 C4 1.249(5) . ?
O4 C7 1.236(7) . ?
O5 C7 1.243(7) . ?
N1 C6 1.319(7) . ?
N1 C2 1.338(6) . ?
N2 C3 1.338(8) . ?
N2 C5 1.349(7) . ?
C1 C2 1.518(7) . ?
C2 C3 1.402(8) . ?
C3 C4 1.512(7) . ?
C4 O3 1.249(5) 8_565 ?
C5 C6 1.377(9) . ?
C5 H5 0.9300 . ?
C6 C7 1.497(7) . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8500 . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8501 . ?

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 O3 94.67(9) 6_556 4_656 ?
O4 Yb1 O3 94.67(9) 6_556 5_656 ?
O3 Yb1 O3 144.29(18) 4_656 5_656 ?
O4 Yb1 O1 155.91(17) 6_556 . ?
O3 Yb1 O1 92.66(9) 4_656 . ?
O3 Yb1 O1 92.66(9) 5_656 . ?
O4 Yb1 O5 72.64(16) 6_556 . ?
O3 Yb1 O5 75.05(9) 4_656 . ?
O3 Yb1 O5 75.05(9) 5_656 . ?
O1 Yb1 O5 131.46(15) . . ?
O4 Yb1 O6 79.84(13) 6_556 . ?
O3 Yb1 O6 143.00(13) 4_656 . ?
O3 Yb1 O6 72.66(13) 5_656 . ?
O1 Yb1 O6 80.52(12) . . ?
O5 Yb1 O6 135.16(10) . . ?
O4 Yb1 O6 79.84(13) 6_556 8_565 ?
O3 Yb1 O6 72.66(13) 4_656 8_565 ?
O3 Yb1 O6 143.00(13) 5_656 8_565 ?
O1 Yb1 O6 80.52(12) . 8_565 ?
O5 Yb1 O6 135.16(10) . 8_565 ?
O6 Yb1 O6 70.35(17) . 8_565 ?
O4 Yb1 N1 138.33(16) 6_556 . ?
O3 Yb1 N1 75.09(9) 4_656 . ?
O3 Yb1 N1 75.09(9) 5_656 . ?
O1 Yb1 N1 65.77(15) . . ?
O5 Yb1 N1 65.69(14) . . ?
O6 Yb1 N1 131.49(10) . . ?
O6 Yb1 N1 131.49(10) 8_565 . ?
C1 O1 Yb1 127.0(4) . . ?
C4 O3 Yb1 147.6(3) . 5_656 ?
C7 O4 Yb1 169.9(4) . 6_656 ?
C7 O5 Yb1 124.1(3) . . ?
C6 N1 C2 120.4(5) . . ?
C6 N1 Yb1 119.4(3) . . ?
C2 N1 Yb1 120.1(4) . . ?
C3 N2 C5 117.3(5) . . ?
O2 C1 O1 126.7(5) . . ?
O2 C1 C2 118.9(5) . . ?
O1 C1 C2 114.4(5) . . ?
N1 C2 C3 118.6(5) . . ?
N1 C2 C1 112.7(5) . . ?
C3 C2 C1 128.7(4) . . ?
N2 C3 C2 121.8(5) . . ?
N2 C3 C4 114.5(5) . . ?
C2 C3 C4 123.7(5) . . ?
O3 C4 O3 124.4(6) . 8_565 ?
O3 C4 C3 117.8(3) . . ?
O3 C4 C3 117.8(3) 8_565 . ?
N2 C5 C6 121.3(6) . . ?
N2 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
N1 C6 C5 120.5(5) . . ?
N1 C6 C7 114.3(5) . . ?
C5 C6 C7 125.2(5) . . ?
O4 C7 O5 125.5(5) . . ?
O4 C7 C6 118.0(5) . . ?
O5 C7 C6 116.5(5) . . ?
Yb1 O6 H6A 115.4 . . ?
Yb1 O6 H6B 135.9 . . ?
H6A O6 H6B 108.6 . . ?
H7A O7 H7B 119.1 . . ?

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 180.000(1) 6_556 . . . ?
O3 Yb1 O1 C1 -72.34(9) 4_656 . . . ?
O3 Yb1 O1 C1 72.34(9) 5_656 . . . ?
O5 Yb1 O1 C1 0.000(1) . . . . ?
O6 Yb1 O1 C1 144.26(9) . . . . ?
O6 Yb1 O1 C1 -144.26(9) 8_565 . . . ?
N1 Yb1 O1 C1 0.000(1) . . . . ?
O4 Yb1 O5 C7 180.0 6_556 . . . ?
O3 Yb1 O5 C7 80.11(9) 4_656 . . . ?
O3 Yb1 O5 C7 -80.11(9) 5_656 . . . ?
O1 Yb1 O5 C7 0.0 . . . . ?
O6 Yb1 O5 C7 -125.22(14) . . . . ?
O6 Yb1 O5 C7 125.21(14) 8_565 . . . ?
N1 Yb1 O5 C7 0.0 . . . . ?
O4 Yb1 N1 C6 0.0 6_556 . . . ?
O3 Yb1 N1 C6 -80.06(9) 4_656 . . . ?
O3 Yb1 N1 C6 80.06(9) 5_656 . . . ?
O1 Yb1 N1 C6 180.0 . . . . ?
O5 Yb1 N1 C6 0.0 . . . . ?
O6 Yb1 N1 C6 129.74(13) . . . . ?
O6 Yb1 N1 C6 -129.74(13) 8_565 . . . ?
O4 Yb1 N1 C2 180.0 6_556 . . . ?
O3 Yb1 N1 C2 99.94(9) 4_656 . . . ?
O3 Yb1 N1 C2 -99.94(9) 5_656 . . . ?
O1 Yb1 N1 C2 0.0 . . . . ?
O5 Yb1 N1 C2 180.0 . . . . ?
O6 Yb1 N1 C2 -50.26(13) . . . . ?
O6 Yb1 N1 C2 50.26(13) 8_565 . . . ?
Yb1 O1 C1 O2 180.000(1) . . . . ?
Yb1 O1 C1 C2 0.000(2) . . . . ?
C6 N1 C2 C3 0.000(1) . . . . ?
Yb1 N1 C2 C3 180.0 . . . . ?
C6 N1 C2 C1 180.000(1) . . . . ?
Yb1 N1 C2 C1 0.000(1) . . . . ?
O2 C1 C2 N1 180.000(1) . . . . ?
O1 C1 C2 N1 0.000(1) . . . . ?
O2 C1 C2 C3 0.000(2) . . . . ?
O1 C1 C2 C3 180.000(1) . . . . ?
C5 N2 C3 C2 0.000(2) . . . . ?
C5 N2 C3 C4 180.000(1) . . . . ?
N1 C2 C3 N2 0.000(2) . . . . ?
C1 C2 C3 N2 180.000(1) . . . . ?
N1 C2 C3 C4 180.000(1) . . . . ?
C1 C2 C3 C4 0.000(2) . . . . ?
Yb1 O3 C4 O3 -145.1(4) 5_656 . . 8_565 ?
Yb1 O3 C4 C3 36.4(9) 5_656 . . . ?
N2 C3 C4 O3 -90.7(5) . . . . ?
C2 C3 C4 O3 89.3(5) . . . . ?
N2 C3 C4 O3 90.7(5) . . . 8_565 ?
C2 C3 C4 O3 -89.3(5) . . . 8_565 ?
C3 N2 C5 C6 0.000(1) . . . . ?
C2 N1 C6 C5 0.000(1) . . . . ?
Yb1 N1 C6 C5 180.0 . . . . ?
C2 N1 C6 C7 180.0 . . . . ?
Yb1 N1 C6 C7 0.0 . . . . ?
N2 C5 C6 N1 0.000(1) . . . . ?
N2 C5 C6 C7 180.000(1) . . . . ?
Yb1 O4 C7 O5 0.000(3) 6_656 . . . ?
Yb1 O4 C7 C6 180.000(3) 6_656 . . . ?
Yb1 O5 C7 O4 180.0 . . . . ?
Yb1 O5 C7 C6 0.0 . . . . ?
N1 C6 C7 O4 180.0 . . . . ?
C5 C6 C7 O4 0.000(1) . . . . ?
N1 C6 C7 O5 0.0 . . . . ?
C5 C6 C7 O5 180.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.78
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         2.279
_refine_diff_density_min         -2.186
_refine_diff_density_rms         0.250


# Attachment '3-er.cif'

data_compound3
_database_code_depnum_ccdc_archive 'CCDC 692766'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C7 H7 Er N2 O9'
_chemical_formula_weight         430.41

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           Orthorhombic
_symmetry_space_group_name_H-M   Pnma

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

_cell_length_a                   9.5384(8)
_cell_length_b                   6.5495(6)
_cell_length_c                   17.1693(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1072.60(16)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    3495
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      27.87

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    2.665
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             812
_exptl_absorpt_coefficient_mu    7.875
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.272
_exptl_absorpt_correction_T_max  0.452
_exptl_absorpt_process_details   SADABS

_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_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6904
_diffrn_reflns_av_R_equivalents  0.0349
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.37
_diffrn_reflns_theta_max         27.90
_reflns_number_total             1392
_reflns_number_gt                1304
_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, 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)+(0.0222P)²+1.1085P] 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     SHELXL
_refine_ls_extinction_coef       0.0112(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1392
_refine_ls_number_parameters     110
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0214
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0473
_refine_ls_wR_factor_gt          0.0468
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.096
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.216620(16) 0.2500 0.379645(9) 0.01202(9) Uani 1 2 d S . .
O1 O 0.2537(3) 0.2500 0.51299(18) 0.0206(7) Uani 1 2 d S . .
O2 O 0.3900(3) 0.2500 0.61918(16) 0.0267(8) Uani 1 2 d S . .
O3 O 0.7131(2) 0.0816(4) 0.63078(14) 0.0255(5) Uani 1 1 d . . .
O4 O 0.5950(3) 0.2500 0.22986(19) 0.0366(10) Uani 1 2 d S . .
O5 O 0.3782(3) 0.2500 0.27557(18) 0.0228(7) Uani 1 2 d S . .
N1 N 0.4635(3) 0.2500 0.41943(19) 0.0130(6) Uani 1 2 d S . .
N2 N 0.7414(4) 0.2500 0.4616(2) 0.0200(8) Uani 1 2 d S . .
C1 C 0.3709(4) 0.2500 0.5489(2) 0.0156(8) Uani 1 2 d S . .
C2 C 0.4979(4) 0.2500 0.4946(2) 0.0127(7) Uani 1 2 d S . .
C3 C 0.6403(4) 0.2500 0.5160(2) 0.0142(7) Uani 1 2 d S . .
C4 C 0.6916(4) 0.2500 0.5994(3) 0.0144(8) Uani 1 2 d S . .
C5 C 0.7027(4) 0.2500 0.3866(3) 0.0209(10) Uani 1 2 d S . .
H5 H 0.7711 0.2500 0.3481 0.025 Uiso 1 2 calc SR . .
C6 C 0.5622(4) 0.2500 0.3655(2) 0.0157(8) Uani 1 2 d S . .
C7 C 0.5082(4) 0.2500 0.2833(2) 0.0191(8) Uani 1 2 d S . .
O6 O 0.0215(2) 0.0380(4) 0.41777(15) 0.0339(6) Uani 1 1 d . . .
H6A H 0.0432 -0.0712 0.4416 0.041 Uiso 1 1 d R . .
H6B H -0.0674 0.0421 0.4142 0.041 Uiso 1 1 d R . .
O7 O 0.1146(4) 0.2500 0.6803(2) 0.0483(11) Uani 1 2 d S . .
H7A H 0.1832 0.2500 0.6487 0.058 Uiso 1 2 d SR . .
H7B H 0.0332 0.2500 0.6601 0.058 Uiso 1 2 d SR . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 O4 2.209(3) 6_556 ?
Er1 O3 2.280(3) 4_656 ?
Er1 O1 2.317(3) . ?
Er1 O5 2.360(3) . ?
Er1 O6 2.412(2) . ?
Er1 N1 2.452(3) . ?
O1 C1 1.277(5) . ?
O2 C1 1.220(5) . ?
O3 C4 1.244(3) . ?
O4 C7 1.236(5) . ?
O5 C7 1.247(5) . ?
N1 C6 1.320(5) . ?
N1 C2 1.332(5) . ?
N2 C5 1.338(6) . ?
N2 C3 1.343(6) . ?
C1 C2 1.529(5) . ?
C2 C3 1.407(5) . ?
C3 C4 1.512(6) . ?
C4 O3 1.244(3) 8_565 ?
C5 C6 1.388(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.503(6) . ?
O6 H6A 0.8500 . ?
O6 H6B 0.8501 . ?
O7 H7A 0.8499 . ?
O7 H7B 0.8501 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Er1 O3 95.03(6) 6_556 4_656 ?
O4 Er1 O3 95.03(6) 6_556 5_656 ?
O3 Er1 O3 144.56(12) 4_656 5_656 ?
O4 Er1 O1 157.12(11) 6_556 . ?
O3 Er1 O1 91.87(6) 4_656 . ?
O3 Er1 O1 91.87(6) 5_656 . ?
O4 Er1 O5 72.45(11) 6_556 . ?
O3 Er1 O5 75.44(6) 4_656 . ?
O3 Er1 O5 75.44(6) 5_656 . ?
O1 Er1 O5 130.43(10) . . ?
O4 Er1 O6 79.97(9) 6_556 . ?
O3 Er1 O6 142.78(9) 4_656 . ?
O3 Er1 O6 72.54(9) 5_656 . ?
O1 Er1 O6 81.36(9) . . ?
O5 Er1 O6 135.18(8) . . ?
O4 Er1 O6 79.97(9) 6_556 8_565 ?
O3 Er1 O6 72.54(9) 4_656 8_565 ?
O3 Er1 O6 142.78(9) 5_656 8_565 ?
O1 Er1 O6 81.36(9) . 8_565 ?
O5 Er1 O6 135.18(8) . 8_565 ?
O6 Er1 O6 70.27(13) . 8_565 ?
O4 Er1 N1 137.84(12) 6_556 . ?
O3 Er1 N1 74.90(6) 4_656 . ?
O3 Er1 N1 74.90(6) 5_656 . ?
O1 Er1 N1 65.04(11) . . ?
O5 Er1 N1 65.39(10) . . ?
O6 Er1 N1 131.71(8) . . ?
O6 Er1 N1 131.71(8) 8_565 . ?
C1 O1 Er1 127.7(3) . . ?
C4 O3 Er1 149.2(3) . 5_656 ?
C7 O4 Er1 169.6(3) . 6_656 ?
C7 O5 Er1 124.7(3) . . ?
C6 N1 C2 120.2(3) . . ?
C6 N1 Er1 119.3(3) . . ?
C2 N1 Er1 120.4(2) . . ?
C5 N2 C3 118.1(4) . . ?
O2 C1 O1 127.5(4) . . ?
O2 C1 C2 119.0(3) . . ?
O1 C1 C2 113.5(3) . . ?
N1 C2 C3 119.4(4) . . ?
N1 C2 C1 113.3(3) . . ?
C3 C2 C1 127.3(4) . . ?
N2 C3 C2 120.7(4) . . ?
N2 C3 C4 115.3(3) . . ?
C2 C3 C4 124.0(4) . . ?
O3 C4 O3 124.8(4) 8_565 . ?
O3 C4 C3 117.6(2) 8_565 . ?
O3 C4 C3 117.6(2) . . ?
N2 C5 C6 121.1(4) . . ?
N2 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
N1 C6 C5 120.3(4) . . ?
N1 C6 C7 114.5(3) . . ?
C5 C6 C7 125.2(4) . . ?
O4 C7 O5 126.0(4) . . ?
O4 C7 C6 117.9(4) . . ?
O5 C7 C6 116.2(4) . . ?
Er1 O6 H6A 115.3 . . ?
Er1 O6 H6B 137.0 . . ?
H6A O6 H6B 107.7 . . ?
H7A O7 H7B 116.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Er1 O1 C1 180.0 6_556 . . . ?
O3 Er1 O1 C1 -72.38(6) 4_656 . . . ?
O3 Er1 O1 C1 72.38(6) 5_656 . . . ?
O5 Er1 O1 C1 0.0 . . . . ?
O6 Er1 O1 C1 144.40(7) . . . . ?
O6 Er1 O1 C1 -144.40(7) 8_565 . . . ?
N1 Er1 O1 C1 0.0 . . . . ?
O4 Er1 O5 C7 180.0 6_556 . . . ?
O3 Er1 O5 C7 79.80(6) 4_656 . . . ?
O3 Er1 O5 C7 -79.80(6) 5_656 . . . ?
O1 Er1 O5 C7 0.0 . . . . ?
O6 Er1 O5 C7 -125.27(10) . . . . ?
O6 Er1 O5 C7 125.26(10) 8_565 . . . ?
N1 Er1 O5 C7 0.0 . . . . ?
O4 Er1 N1 C6 0.0 6_556 . . . ?
O3 Er1 N1 C6 -80.63(7) 4_656 . . . ?
O3 Er1 N1 C6 80.63(7) 5_656 . . . ?
O1 Er1 N1 C6 180.0 . . . . ?
O5 Er1 N1 C6 0.0 . . . . ?
O6 Er1 N1 C6 129.56(10) . . . . ?
O6 Er1 N1 C6 -129.56(10) 8_565 . . . ?
O4 Er1 N1 C2 180.0 6_556 . . . ?
O3 Er1 N1 C2 99.37(7) 4_656 . . . ?
O3 Er1 N1 C2 -99.37(7) 5_656 . . . ?
O1 Er1 N1 C2 0.0 . . . . ?
O5 Er1 N1 C2 180.0 . . . . ?
O6 Er1 N1 C2 -50.44(10) . . . . ?
O6 Er1 N1 C2 50.44(10) 8_565 . . . ?
Er1 O1 C1 O2 180.0 . . . . ?
Er1 O1 C1 C2 0.000(1) . . . . ?
C6 N1 C2 C3 0.0 . . . . ?
Er1 N1 C2 C3 180.0 . . . . ?
C6 N1 C2 C1 180.0 . . . . ?
Er1 N1 C2 C1 0.0 . . . . ?
O2 C1 C2 N1 180.000(1) . . . . ?
O1 C1 C2 N1 0.0 . . . . ?
O2 C1 C2 C3 0.000(1) . . . . ?
O1 C1 C2 C3 180.000(1) . . . . ?
C5 N2 C3 C2 0.000(1) . . . . ?
C5 N2 C3 C4 180.0 . . . . ?
N1 C2 C3 N2 0.000(1) . . . . ?
C1 C2 C3 N2 180.0 . . . . ?
N1 C2 C3 C4 180.0 . . . . ?
C1 C2 C3 C4 0.000(1) . . . . ?
Er1 O3 C4 O3 -143.8(3) 5_656 . . 8_565 ?
Er1 O3 C4 C3 34.0(7) 5_656 . . . ?
N2 C3 C4 O3 89.0(3) . . . 8_565 ?
C2 C3 C4 O3 -91.0(3) . . . 8_565 ?
N2 C3 C4 O3 -89.0(3) . . . . ?
C2 C3 C4 O3 91.0(3) . . . . ?
C3 N2 C5 C6 0.0 . . . . ?
C2 N1 C6 C5 0.0 . . . . ?
Er1 N1 C6 C5 180.0 . . . . ?
C2 N1 C6 C7 180.0 . . . . ?
Er1 N1 C6 C7 0.0 . . . . ?
N2 C5 C6 N1 0.0 . . . . ?
N2 C5 C6 C7 180.0 . . . . ?
Er1 O4 C7 O5 0.000(2) 6_656 . . . ?
Er1 O4 C7 C6 180.000(2) 6_656 . . . ?
Er1 O5 C7 O4 180.0 . . . . ?
Er1 O5 C7 C6 0.0 . . . . ?
N1 C6 C7 O4 180.0 . . . . ?
C5 C6 C7 O4 0.0 . . . . ?
N1 C6 C7 O5 0.0 . . . . ?
C5 C6 C7 O5 180.0 . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.90
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.901
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.162

