# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2005 

data_global

_journal_coden_Cambridge         182

loop_
_publ_author_name
'Ian Williams'
'John A. Cha'
'Stephen S.-Y. Chui'
'Andy L.-F. Leung'
'Herman H. Y. Sung'
'Samadara Thushari'
'Yu-Fong Yen.'

_publ_contact_author_name        'Ian Williams'
_publ_contact_author_address     
;
Department of Chemistry
Hong Kong University
of Science & Technology
Clear Water Bay
HONG KONG
;

_publ_contact_author_email       CHWILL@UST.HK

_publ_requested_journal          'Chemical Communications'

_publ_section_title              
;
Microporous chiral metal coordination polymers:
hydrothermal synthesis, channel engineering and thermal stability of
lanthanide tartrates
;

data_sama38
_database_code_depnum_ccdc_archive 'CCDC 276254'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H22 Er2 O23'
_chemical_formula_weight         868.82

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'
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           Triclinic
_symmetry_space_group_name_H-M   P1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   5.9565(4)
_cell_length_b                   7.3716(5)
_cell_length_c                   13.1769(9)
_cell_angle_alpha                102.9250(10)
_cell_angle_beta                 101.6370(10)
_cell_angle_gamma                90.7850(10)
_cell_volume                     551.28(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3336
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      26.11

_exptl_crystal_description       Block
_exptl_crystal_colour            Pink
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             414
_exptl_absorpt_coefficient_mu    7.673
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            3782
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0727
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.84
_diffrn_reflns_theta_max         28.30
_reflns_number_total             3301
_reflns_number_gt                3139
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.013(18)
_refine_ls_number_reflns         3301
_refine_ls_number_parameters     269
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0329
_refine_ls_wR_factor_ref         0.0814
_refine_ls_wR_factor_gt          0.0807
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.014
_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 0.02039(4) 0.81920(4) 0.67901(3) 0.01212(14) Uani 1 1 d . . .
Er2 Er -0.02035(4) 0.18057(4) 0.32105(3) 0.01275(14) Uani 1 1 d . . .
C11 C 0.212(2) 0.9433(18) 0.8973(9) 0.012(3) Uiso 1 1 d . . .
C12 C 0.3712(16) 1.0305(16) 1.0036(8) 0.015(2) Uiso 1 1 d . . .
H12A H 0.3528 0.9577 1.0573 0.018 Uiso 1 1 calc R . .
C13 C 0.6210(18) 1.0288(18) 0.9892(8) 0.018(2) Uiso 1 1 d . . .
H13A H 0.6515 0.8976 0.9572 0.022 Uiso 1 1 calc R . .
C14 C 0.780(2) 1.089(2) 1.1006(11) 0.018(3) Uiso 1 1 d . . .
C21 C 0.1576(14) 0.3891(13) 0.5683(7) 0.0118(17) Uiso 1 1 d . . .
C22 C 0.3484(14) 0.2516(15) 0.5669(7) 0.0094(19) Uiso 1 1 d . . .
H22A H 0.4939 0.3196 0.5657 0.011 Uiso 1 1 calc R . .
C23 C 0.3841(15) 0.1790(14) 0.6701(8) 0.0147(18) Uiso 1 1 d . . .
H23A H 0.4717 0.2788 0.7300 0.018 Uiso 1 1 calc R . .
C24 C 0.5152(15) 0.0049(13) 0.6642(7) 0.0125(17) Uiso 1 1 d . . .
C31 C -0.1507(15) 0.8339(14) 0.4343(7) 0.0134(17) Uiso 1 1 d . . .
C32 C -0.3418(16) 0.6903(17) 0.4323(8) 0.015(2) Uiso 1 1 d . . .
H32A H -0.4883 0.7547 0.4335 0.018 Uiso 1 1 calc R . .
C33 C -0.3709(15) 0.5428(14) 0.3267(8) 0.0134(17) Uiso 1 1 d . . .
H33A H -0.4494 0.5971 0.2668 0.016 Uiso 1 1 calc R . .
C34 C -0.5089(15) 0.3710(14) 0.3286(7) 0.0135(18) Uiso 1 1 d . . .
O1 O -0.2456(12) 0.6542(12) 0.7414(7) 0.0277(18) Uani 1 1 d . . .
H1A H -0.1905 0.6251 0.7999 0.042 Uiso 1 1 d R . .
H1B H -0.3572 0.7245 0.7440 0.042 Uiso 1 1 d R . .
O2 O 0.2317(12) -0.0315(11) 0.2488(6) 0.0258(17) Uani 1 1 d . . .
H2A H 0.1568 -0.1354 0.2196 0.039 Uiso 1 1 d R . .
H2B H 0.3423 -0.0491 0.2969 0.039 Uiso 1 1 d R . .
O10 O 0.2567(12) 0.7808(11) 0.8484(6) 0.0234(17) Uani 1 1 d . . .
O11 O 0.0434(13) 1.0198(12) 0.8586(6) 0.0246(17) Uani 1 1 d . . .
O12 O 0.3244(12) 1.2165(12) 1.0404(6) 0.0267(18) Uani 1 1 d . . .
H12 H 0.2036 1.2196 1.0657 0.032 Uiso 1 1 d R . .
O13 O 0.6479(12) 1.1373(12) 0.9183(6) 0.0256(17) Uani 1 1 d . . .
H13 H 0.7699 1.1086 0.8959 0.031 Uiso 1 1 d R . .
O14 O 0.7488(13) 0.9881(13) 1.1639(7) 0.0311(19) Uani 1 1 d . . .
O15 O 0.9206(12) 1.2158(12) 1.1235(6) 0.0255(18) Uani 1 1 d . . .
O20 O 0.1783(13) 0.5267(11) 0.6445(6) 0.0179(16) Uani 1 1 d . . .
O21 O -0.0166(13) 0.3473(11) 0.4925(6) 0.0213(16) Uani 1 1 d . . .
O22 O 0.2879(11) 0.1063(10) 0.4711(5) 0.0162(14) Uani 1 1 d . . .
H22 H 0.2403 0.0094 0.4872 0.019 Uiso 1 1 d R . .
O23 O 0.1638(11) 0.1434(10) 0.6929(6) 0.0163(15) Uani 1 1 d . . .
H23 H 0.1664 0.2041 0.7561 0.020 Uiso 1 1 d R . .
O24 O 0.4073(14) -0.1432(12) 0.6706(7) 0.0194(18) Uiso 1 1 d . . .
O25 O 0.7176(11) 0.0110(10) 0.6556(6) 0.0193(15) Uani 1 1 d . . .
O30 O 0.0246(12) 0.8537(11) 0.5084(6) 0.0224(16) Uani 1 1 d . . .
O31 O -0.1763(13) 0.9169(12) 0.3596(7) 0.0220(16) Uani 1 1 d . . .
O32 O -0.2836(11) 0.6187(9) 0.5254(5) 0.0135(13) Uani 1 1 d . . .
H32 H -0.2340 0.5110 0.5079 0.016 Uiso 1 1 d R . .
O33 O -0.1495(12) 0.4866(11) 0.3093(6) 0.0175(16) Uani 1 1 d . . .
H33 H -0.1441 0.4983 0.2471 0.021 Uiso 1 1 d R . .
O34 O -0.4051(12) 0.2229(12) 0.3271(7) 0.0238(18) Uani 1 1 d . . .
O35 O -0.7174(11) 0.3846(10) 0.3315(7) 0.0216(16) Uani 1 1 d . . .
O1W O -0.057(2) 0.6442(15) 0.1601(8) 0.045(2) Uani 1 1 d . . .
H1W H -0.1798 0.6802 0.1269 0.067 Uiso 1 1 d R . .
H2W H 0.0007 0.5718 0.1136 0.067 Uiso 1 1 d R . .
O2W O 0.2051(18) 0.4212(13) 0.8773(8) 0.041(2) Uani 1 1 d . . .
H3W H 0.3156 0.4957 0.8777 0.062 Uiso 1 1 d R . .
H4W H 0.2398 0.3608 0.9256 0.062 Uiso 1 1 d R . .
O3W O 0.792(2) 0.5051(17) 0.9287(9) 0.057(3) Uani 1 1 d . . .
H5W H 0.8099 0.3903 0.9050 0.085 Uiso 1 1 d R . .
H6W H 0.6518 0.5106 0.9334 0.085 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Er1 0.0106(3) 0.0127(3) 0.0134(3) 0.0032(2) 0.0030(2) 0.0018(2)
Er2 0.0098(3) 0.0138(3) 0.0148(3) 0.0033(2) 0.0029(2) -0.0006(2)
O1 0.015(3) 0.033(5) 0.043(5) 0.023(4) 0.006(3) 0.002(3)
O2 0.019(3) 0.023(4) 0.030(4) -0.002(3) 0.003(3) -0.004(3)
O10 0.020(3) 0.017(4) 0.025(4) -0.002(3) -0.006(3) 0.007(3)
O11 0.025(4) 0.034(5) 0.018(4) 0.011(3) 0.005(3) 0.008(3)
O12 0.019(3) 0.035(5) 0.023(4) -0.003(3) 0.010(3) -0.006(3)
O13 0.023(3) 0.037(5) 0.023(4) 0.015(3) 0.010(3) 0.005(3)
O14 0.026(4) 0.041(6) 0.025(4) 0.010(4) -0.001(3) 0.000(3)
O15 0.018(3) 0.034(5) 0.017(4) -0.006(3) -0.002(3) -0.006(3)
O20 0.019(3) 0.011(4) 0.021(4) 0.000(3) 0.002(3) 0.004(3)
O21 0.025(3) 0.024(4) 0.014(4) 0.002(3) 0.003(3) 0.005(3)
O22 0.022(3) 0.012(4) 0.016(4) 0.003(3) 0.009(3) -0.001(3)
O23 0.015(3) 0.014(4) 0.023(4) 0.004(3) 0.011(3) 0.000(3)
O25 0.013(3) 0.019(4) 0.027(4) 0.007(3) 0.005(3) 0.004(3)
O30 0.025(3) 0.029(5) 0.017(4) 0.005(3) 0.015(3) -0.010(3)
O31 0.024(4) 0.019(4) 0.024(5) 0.007(3) 0.003(3) -0.003(3)
O32 0.021(3) 0.008(3) 0.014(3) 0.003(3) 0.009(3) 0.009(3)
O33 0.014(3) 0.025(4) 0.018(4) 0.008(3) 0.012(3) 0.002(3)
O34 0.016(3) 0.021(5) 0.039(5) 0.014(4) 0.009(3) -0.002(3)
O35 0.011(3) 0.016(4) 0.036(5) 0.005(3) 0.002(3) 0.000(3)
O1W 0.069(7) 0.039(6) 0.029(5) 0.003(4) 0.023(5) -0.006(5)
O2W 0.058(6) 0.023(5) 0.050(6) 0.016(4) 0.021(5) 0.007(4)
O3W 0.057(6) 0.056(8) 0.064(8) 0.021(6) 0.022(6) 0.008(5)

_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 O25 2.321(6) 1_465 ?
Er1 O30 2.323(7) . ?
Er1 O24 2.345(8) 1_565 ?
Er1 O20 2.352(7) . ?
Er1 O1 2.364(8) . ?
Er1 O10 2.464(7) . ?
Er1 O11 2.470(8) . ?
Er1 O23 2.482(7) 1_565 ?
Er1 O32 2.583(7) . ?
Er1 C11 2.808(12) . ?
Er2 O35 2.296(7) 1_655 ?
Er2 O21 2.313(7) . ?
Er2 O34 2.332(7) . ?
Er2 O31 2.341(8) 1_545 ?
Er2 O2 2.363(7) . ?
Er2 O14 2.383(8) 1_444 ?
Er2 O33 2.421(8) . ?
Er2 O22 2.574(7) . ?
Er2 O15 2.627(8) 1_444 ?
Er2 C14 2.831(13) 1_444 ?
C11 O11 1.235(14) . ?
C11 O10 1.286(14) . ?
C11 C12 1.523(15) . ?
C12 O12 1.400(14) . ?
C12 C13 1.537(11) . ?
C13 O13 1.390(15) . ?
C13 C14 1.544(17) . ?
C14 O15 1.192(17) . ?
C14 O14 1.271(17) . ?
C14 Er2 2.831(13) 1_666 ?
C21 O20 1.242(12) . ?
C21 O21 1.267(12) . ?
C21 C22 1.533(13) . ?
C22 O22 1.440(12) . ?
C22 C23 1.547(13) . ?
C23 O23 1.437(11) . ?
C23 C24 1.506(13) . ?
C24 O25 1.235(11) . ?
C24 O24 1.287(13) . ?
C31 O31 1.257(13) . ?
C31 O30 1.259(12) . ?
C31 C32 1.535(14) . ?
C32 O32 1.425(12) . ?
C32 C33 1.539(14) . ?
C33 O33 1.434(11) . ?
C33 C34 1.508(13) . ?
C34 O35 1.255(11) . ?
C34 O34 1.260(13) . ?
O14 Er2 2.383(8) 1_666 ?
O15 Er2 2.627(8) 1_666 ?
O23 Er1 2.482(7) 1_545 ?
O24 Er1 2.345(8) 1_545 ?
O25 Er1 2.321(6) 1_645 ?
O31 Er2 2.341(8) 1_565 ?
O35 Er2 2.296(7) 1_455 ?

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
O25 Er1 O30 80.1(3) 1_465 . ?
O25 Er1 O24 131.6(3) 1_465 1_565 ?
O30 Er1 O24 73.4(3) . 1_565 ?
O25 Er1 O20 151.3(3) 1_465 . ?
O30 Er1 O20 91.4(3) . . ?
O24 Er1 O20 69.9(3) 1_565 . ?
O25 Er1 O1 82.2(3) 1_465 . ?
O30 Er1 O1 130.6(3) . . ?
O24 Er1 O1 144.9(3) 1_565 . ?
O20 Er1 O1 82.8(3) . . ?
O25 Er1 O10 127.6(2) 1_465 . ?
O30 Er1 O10 145.2(3) . . ?
O24 Er1 O10 72.2(3) 1_565 . ?
O20 Er1 O10 72.8(3) . . ?
O1 Er1 O10 79.1(3) . . ?
O25 Er1 O11 76.2(2) 1_465 . ?
O30 Er1 O11 138.3(3) . . ?
O24 Er1 O11 97.8(3) 1_565 . ?
O20 Er1 O11 124.6(3) . . ?
O1 Er1 O11 79.5(3) . . ?
O10 Er1 O11 52.5(2) . . ?
O25 Er1 O23 69.2(2) 1_465 1_565 ?
O30 Er1 O23 71.9(3) . 1_565 ?
O24 Er1 O23 64.4(3) 1_565 1_565 ?
O20 Er1 O23 134.1(3) . 1_565 ?
O1 Er1 O23 140.4(3) . 1_565 ?
O10 Er1 O23 96.8(3) . 1_565 ?
O11 Er1 O23 67.7(3) . 1_565 ?
O25 Er1 O32 75.6(2) 1_465 . ?
O30 Er1 O32 63.3(2) . . ?
O24 Er1 O32 123.2(2) 1_565 . ?
O20 Er1 O32 76.1(2) . . ?
O1 Er1 O32 67.7(3) . . ?
O10 Er1 O32 136.6(2) . . ?
O11 Er1 O32 138.9(2) . . ?
O23 Er1 O32 126.5(2) 1_565 . ?
O25 Er1 C11 102.2(3) 1_465 . ?
O30 Er1 C11 146.0(3) . . ?
O24 Er1 C11 80.7(3) 1_565 . ?
O20 Er1 C11 100.0(3) . . ?
O1 Er1 C11 82.8(3) . . ?
O10 Er1 C11 27.3(3) . . ?
O11 Er1 C11 26.1(3) . . ?
O23 Er1 C11 77.4(3) 1_565 . ?
O32 Er1 C11 150.5(3) . . ?
O35 Er2 O21 84.1(3) 1_655 . ?
O35 Er2 O34 132.5(3) 1_655 . ?
O21 Er2 O34 74.8(3) . . ?
O35 Er2 O31 151.7(3) 1_655 1_545 ?
O21 Er2 O31 89.8(3) . 1_545 ?
O34 Er2 O31 71.3(3) . 1_545 ?
O35 Er2 O2 80.4(3) 1_655 . ?
O21 Er2 O2 132.5(3) . . ?
O34 Er2 O2 143.5(3) . . ?
O31 Er2 O2 83.6(3) 1_545 . ?
O35 Er2 O14 127.2(3) 1_655 1_444 ?
O21 Er2 O14 144.9(3) . 1_444 ?
O34 Er2 O14 71.7(3) . 1_444 ?
O31 Er2 O14 69.6(3) 1_545 1_444 ?
O2 Er2 O14 74.9(3) . 1_444 ?
O35 Er2 O33 68.9(2) 1_655 . ?
O21 Er2 O33 72.6(3) . . ?
O34 Er2 O33 64.4(3) . . ?
O31 Er2 O33 135.1(3) 1_545 . ?
O2 Er2 O33 138.3(3) . . ?
O14 Er2 O33 101.6(3) 1_444 . ?
O35 Er2 O22 77.1(3) 1_655 . ?
O21 Er2 O22 63.1(2) . . ?
O34 Er2 O22 125.6(3) . . ?
O31 Er2 O22 75.5(2) 1_545 . ?
O2 Er2 O22 69.7(2) . . ?
O14 Er2 O22 132.3(3) 1_444 . ?
O33 Er2 O22 126.1(2) . . ?
O35 Er2 O15 78.3(3) 1_655 1_444 ?
O21 Er2 O15 142.3(3) . 1_444 ?
O34 Er2 O15 93.1(3) . 1_444 ?
O31 Er2 O15 120.5(3) 1_545 1_444 ?
O2 Er2 O15 77.0(3) . 1_444 ?
O14 Er2 O15 51.1(3) 1_444 1_444 ?
O33 Er2 O15 70.0(3) . 1_444 ?
O22 Er2 O15 141.2(2) . 1_444 ?
O35 Er2 C14 102.7(4) 1_655 1_444 ?
O21 Er2 C14 150.6(3) . 1_444 ?
O34 Er2 C14 79.9(3) . 1_444 ?
O31 Er2 C14 96.1(4) 1_545 1_444 ?
O2 Er2 C14 76.9(3) . 1_444 ?
O14 Er2 C14 26.5(4) 1_444 1_444 ?
O33 Er2 C14 83.1(3) . 1_444 ?
O22 Er2 C14 146.2(3) . 1_444 ?
O15 Er2 C14 24.9(3) 1_444 1_444 ?
O11 C11 O10 119.9(11) . . ?
O11 C11 C12 123.0(11) . . ?
O10 C11 C12 117.1(10) . . ?
O11 C11 Er1 61.5(6) . . ?
O10 C11 Er1 61.3(6) . . ?
C12 C11 Er1 163.7(8) . . ?
O12 C12 C11 111.1(9) . . ?
O12 C12 C13 107.6(9) . . ?
C11 C12 C13 109.2(8) . . ?
O13 C13 C12 109.3(10) . . ?
O13 C13 C14 115.3(10) . . ?
C12 C13 C14 108.1(8) . . ?
O15 C14 O14 123.8(12) . . ?
O15 C14 C13 122.5(12) . . ?
O14 C14 C13 113.7(12) . . ?
O15 C14 Er2 67.9(7) . 1_666 ?
O14 C14 Er2 56.7(6) . 1_666 ?
C13 C14 Er2 166.8(9) . 1_666 ?
O20 C21 O21 124.8(8) . . ?
O20 C21 C22 118.8(8) . . ?
O21 C21 C22 116.3(8) . . ?
O22 C22 C21 108.7(7) . . ?
O22 C22 C23 113.6(9) . . ?
C21 C22 C23 108.8(7) . . ?
O23 C23 C24 109.3(8) . . ?
O23 C23 C22 109.0(7) . . ?
C24 C23 C22 113.5(8) . . ?
O25 C24 O24 123.6(9) . . ?
O25 C24 C23 119.6(9) . . ?
O24 C24 C23 116.9(8) . . ?
O31 C31 O30 124.8(9) . . ?
O31 C31 C32 117.7(8) . . ?
O30 C31 C32 117.4(9) . . ?
O32 C32 C31 108.6(8) . . ?
O32 C32 C33 114.6(9) . . ?
C31 C32 C33 107.5(8) . . ?
O33 C33 C34 107.6(8) . . ?
O33 C33 C32 109.5(7) . . ?
C34 C33 C32 111.6(8) . . ?
O35 C34 O34 124.5(9) . . ?
O35 C34 C33 118.3(8) . . ?
O34 C34 C33 117.1(8) . . ?
C11 O10 Er1 91.4(6) . . ?
C11 O11 Er1 92.4(7) . . ?
C14 O14 Er2 96.8(8) . 1_666 ?
C14 O15 Er2 87.2(8) . 1_666 ?
C21 O20 Er1 136.8(6) . . ?
C21 O21 Er2 126.3(6) . . ?
C22 O22 Er2 115.9(5) . . ?
C23 O23 Er1 120.3(6) . 1_545 ?
C24 O24 Er1 127.6(6) . 1_545 ?
C24 O25 Er1 135.0(7) . 1_645 ?
C31 O30 Er1 124.3(6) . . ?
C31 O31 Er2 138.7(7) . 1_565 ?
C32 O32 Er1 115.4(6) . . ?
C33 O33 Er2 122.2(6) . . ?
C34 O34 Er2 127.6(7) . . ?
C34 O35 Er2 135.6(7) . 1_455 ?

_diffrn_measured_fraction_theta_max 0.890
_diffrn_reflns_theta_full        28.30
_diffrn_measured_fraction_theta_full 0.890
_refine_diff_density_max         1.543
_refine_diff_density_min         -1.830
_refine_diff_density_rms         0.215

data_sama42
_database_code_depnum_ccdc_archive 'CCDC 276255'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H27 O23.50 Pr2'
_chemical_formula_weight         829.16

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2

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

_cell_length_a                   7.5802(6)
_cell_length_b                   28.044(2)
_cell_length_c                   6.1008(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1296.90(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3993
_cell_measurement_theta_min      2.78
_cell_measurement_theta_max      28.27

_exptl_crystal_description       plate
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.123
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             810
_exptl_absorpt_coefficient_mu    3.812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.76
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7024
_diffrn_reflns_av_R_equivalents  0.0361
_diffrn_reflns_av_sigmaI/netI    0.0398
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.91
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2205
_reflns_number_gt                2182
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0481P)^2^+8.5000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.01(4)
_refine_ls_number_reflns         2205
_refine_ls_number_parameters     143
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0891
_refine_ls_wR_factor_gt          0.0888
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_restrained_S_all      1.057
_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
Pr1 Pr 0.09815(6) 0.331113(14) 0.43178(6) 0.00810(14) Uani 1 1 d . . .
O1 O -0.1108(9) 0.3564(2) 0.1315(9) 0.0238(14) Uani 1 1 d . . .
H1A H -0.0972 0.3376 0.0233 0.029 Uiso 1 1 d R . .
H1B H -0.0817 0.3842 0.0892 0.029 Uiso 1 1 d R . .
O10 O 0.1460(7) 0.3284(2) 0.8276(8) 0.0137(11) Uani 1 1 d . . .
C11 C 0.2894(11) 0.3248(3) 0.9283(14) 0.0137(15) Uiso 1 1 d . . .
O11 O 0.3047(8) 0.3191(2) 1.1326(8) 0.0163(13) Uani 1 1 d . . .
O12 O 0.4124(8) 0.33889(18) 0.5732(9) 0.0135(11) Uani 1 1 d . . .
H12 H 0.4618 0.3643 0.5284 0.016 Uiso 1 1 d R . .
C12 C 0.4600(10) 0.3280(3) 0.7950(12) 0.0117(15) Uiso 1 1 d . . .
H12A H 0.5330 0.3548 0.8541 0.014 Uiso 1 1 calc R . .
O13 O 0.4630(7) 0.24028(19) 0.7875(9) 0.0117(12) Uani 1 1 d . . .
H13 H 0.3728 0.2489 0.7149 0.014 Uiso 1 1 d R . .
C13 C 0.5675(10) 0.2819(3) 0.8091(13) 0.0111(16) Uiso 1 1 d . . .
H13A H 0.6290 0.2810 0.9541 0.013 Uiso 1 1 calc R . .
C14 C 0.7068(11) 0.2832(3) 0.6272(12) 0.0101(16) Uiso 1 1 d . . .
O14 O 0.8140(7) 0.31716(19) 0.6255(9) 0.0129(12) Uani 1 1 d . . .
O15 O 0.7060(8) 0.2494(2) 0.4910(9) 0.0137(13) Uani 1 1 d . . .
O20 O 0.2042(11) 0.4138(2) 0.3213(15) 0.041(2) Uani 1 1 d . . .
O21 O -0.0225(9) 0.4134(2) 0.5470(13) 0.0272(15) Uani 1 1 d . . .
C21 C 0.0900(15) 0.4354(3) 0.4318(17) 0.030(2) Uiso 1 1 d . . .
C22 C 0.0919(18) 0.4892(4) 0.429(2) 0.050(3) Uiso 1 1 d . . .
H22A H 0.1559 0.5001 0.2967 0.061 Uiso 1 1 calc R . .
H22B H 0.1570 0.5008 0.5588 0.061 Uiso 1 1 calc R . .
O1W O 0.608(2) 0.4193(5) 0.528(3) 0.038(4) Uiso 0.50 1 d P . .
O1WA O 0.609(2) 0.4121(5) 0.433(3) 0.028(3) Uiso 0.50 1 d P . .
O2W O 0.474(2) 0.4505(6) 0.054(3) 0.051(4) Uiso 0.50 1 d P . .
O3W O -0.182(3) 0.4402(6) -0.036(3) 0.047(4) Uiso 0.50 1 d P . .
O4W O -0.090(4) 0.4508(9) -0.055(5) 0.043(6) Uiso 0.30 1 d P . .
O5W O 0.174(5) 0.4515(13) -0.065(7) 0.042(9) Uiso 0.20 1 d P . .
O6W O 0.482(7) 0.4928(17) 0.648(4) 0.052(10) Uiso 0.25 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Pr1 0.0086(2) 0.0083(2) 0.00740(19) -0.00011(17) 0.00123(18) 0.00064(18)
O1 0.031(4) 0.033(3) 0.008(3) -0.005(2) 0.008(3) 0.011(3)
O10 0.011(3) 0.022(3) 0.009(2) 0.000(3) 0.000(2) -0.002(2)
O11 0.019(3) 0.024(3) 0.006(3) -0.001(2) 0.002(2) 0.002(3)
O12 0.012(3) 0.017(3) 0.011(2) 0.003(2) 0.010(3) -0.001(2)
O13 0.006(3) 0.015(3) 0.014(3) -0.001(2) -0.002(2) -0.001(2)
O14 0.006(3) 0.015(3) 0.018(3) -0.005(2) -0.001(2) -0.001(2)
O15 0.016(3) 0.012(3) 0.013(3) 0.001(2) 0.009(3) 0.005(3)
O20 0.023(4) 0.019(3) 0.082(6) 0.014(4) 0.020(4) 0.005(3)
O21 0.028(4) 0.014(3) 0.040(4) -0.009(3) -0.008(4) 0.004(3)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pr1 O11 2.428(5) 1_554 ?
Pr1 O10 2.443(5) . ?
Pr1 O15 2.446(6) 4_456 ?
Pr1 O14 2.488(6) 1_455 ?
Pr1 O1 2.523(6) . ?
Pr1 O12 2.543(6) . ?
Pr1 O20 2.544(7) . ?
Pr1 O21 2.580(6) . ?
Pr1 O13 2.617(5) 4_456 ?
Pr1 C21 2.926(9) . ?
O10 C11 1.253(9) . ?
C11 O11 1.262(10) . ?
C11 C12 1.531(11) . ?
O11 Pr1 2.428(5) 1_556 ?
O12 C12 1.433(9) . ?
C12 C13 1.530(11) . ?
O13 C13 1.417(9) . ?
O13 Pr1 2.617(5) 4_556 ?
C13 C14 1.532(11) . ?
C14 O14 1.252(10) . ?
C14 O15 1.261(9) . ?
O14 Pr1 2.488(6) 1_655 ?
O15 Pr1 2.446(6) 4_556 ?
O20 C21 1.254(13) . ?
O21 C21 1.266(13) . ?
C21 C22 1.507(15) . ?
C22 C22 1.52(3) 2_565 ?
O1W O1WA 0.610(19) . ?
O3W O4W 0.77(3) . ?

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
O11 Pr1 O10 130.02(18) 1_554 . ?
O11 Pr1 O15 78.55(19) 1_554 4_456 ?
O10 Pr1 O15 74.38(19) . 4_456 ?
O11 Pr1 O14 153.31(18) 1_554 1_455 ?
O10 Pr1 O14 69.75(17) . 1_455 ?
O15 Pr1 O14 93.02(18) 4_456 1_455 ?
O11 Pr1 O1 84.1(2) 1_554 . ?
O10 Pr1 O1 145.05(18) . . ?
O15 Pr1 O1 127.51(19) 4_456 . ?
O14 Pr1 O1 81.12(19) 1_455 . ?
O11 Pr1 O12 70.31(18) 1_554 . ?
O10 Pr1 O12 61.86(17) . . ?
O15 Pr1 O12 72.58(17) 4_456 . ?
O14 Pr1 O12 131.55(18) 1_455 . ?
O1 Pr1 O12 144.1(2) . . ?
O11 Pr1 O20 74.0(2) 1_554 . ?
O10 Pr1 O20 104.1(3) . . ?
O15 Pr1 O20 141.8(2) 4_456 . ?
O14 Pr1 O20 122.9(2) 1_455 . ?
O1 Pr1 O20 75.5(3) . . ?
O12 Pr1 O20 73.5(2) . . ?
O11 Pr1 O21 123.9(2) 1_554 . ?
O10 Pr1 O21 79.1(2) . . ?
O15 Pr1 O21 153.0(2) 4_456 . ?
O14 Pr1 O21 72.8(2) 1_455 . ?
O1 Pr1 O21 74.0(2) . . ?
O12 Pr1 O21 99.37(19) . . ?
O20 Pr1 O21 50.9(3) . . ?
O11 Pr1 O13 76.23(18) 1_554 4_456 ?
O10 Pr1 O13 122.62(19) . 4_456 ?
O15 Pr1 O13 61.54(17) 4_456 4_456 ?
O14 Pr1 O13 77.50(17) 1_455 4_456 ?
O1 Pr1 O13 66.30(19) . 4_456 ?
O12 Pr1 O13 127.28(16) . 4_456 ?
O20 Pr1 O13 133.3(2) . 4_456 ?
O21 Pr1 O13 133.2(2) . 4_456 ?
O11 Pr1 C21 98.8(3) 1_554 . ?
O10 Pr1 C21 92.0(2) . . ?
O15 Pr1 C21 158.4(2) 4_456 . ?
O14 Pr1 C21 98.0(2) 1_455 . ?
O1 Pr1 C21 72.9(3) . . ?
O12 Pr1 C21 86.2(2) . . ?
O20 Pr1 C21 25.3(3) . . ?
O21 Pr1 C21 25.6(3) . . ?
O13 Pr1 C21 139.2(2) 4_456 . ?
C11 O10 Pr1 128.0(5) . . ?
O10 C11 O11 125.1(8) . . ?
O10 C11 C12 117.9(7) . . ?
O11 C11 C12 117.0(7) . . ?
C11 O11 Pr1 131.7(6) . 1_556 ?
C12 O12 Pr1 122.6(4) . . ?
O12 C12 C13 111.6(6) . . ?
O12 C12 C11 107.5(6) . . ?
C13 C12 C11 111.8(6) . . ?
C13 O13 Pr1 117.3(4) . 4_556 ?
O13 C13 C12 113.1(6) . . ?
O13 C13 C14 109.7(6) . . ?
C12 C13 C14 107.9(6) . . ?
O14 C14 O15 124.8(7) . . ?
O14 C14 C13 118.0(6) . . ?
O15 C14 C13 117.2(7) . . ?
C14 O14 Pr1 133.2(5) . 1_655 ?
C14 O15 Pr1 124.7(5) . 4_556 ?
C21 O20 Pr1 94.6(6) . . ?
C21 O21 Pr1 92.7(6) . . ?
O20 C21 O21 121.8(9) . . ?
O20 C21 C22 118.1(10) . . ?
O21 C21 C22 120.1(10) . . ?
O20 C21 Pr1 60.1(5) . . ?
O21 C21 Pr1 61.7(5) . . ?
C22 C21 Pr1 178.1(8) . . ?
C21 C22 C22 113.0(14) . 2_565 ?

_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.964
_refine_diff_density_max         1.418
_refine_diff_density_min         -1.648
_refine_diff_density_rms         0.182

data_jcha320
_database_code_depnum_ccdc_archive 'CCDC 276256'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H16 Er2 O20'
_chemical_formula_weight         814.77

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'
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   Iba2

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

_cell_length_a                   12.3605(19)
_cell_length_b                   14.081(2)
_cell_length_c                   10.4021(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1810.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       Tablet
_exptl_crystal_colour            'Pale Pink'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.989
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1536
_exptl_absorpt_coefficient_mu    9.323
_exptl_absorpt_correction_type   Milti-scans
_exptl_absorpt_correction_T_min  0.73
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8023
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         24.99
_reflns_number_total             1547
_reflns_number_gt                1467
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0150P)^2^+40.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_number_reflns         1547
_refine_ls_number_parameters     74
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0345
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0622
_refine_ls_wR_factor_gt          0.0615
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_restrained_S_all      1.085
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.36940(2) 0.24982(3) -0.5010(2) 0.01030(11) Uani 1 1 d . . .
O1 O 0.3434(5) 0.1829(4) -0.3051(6) 0.0135(14) Uiso 1 1 d . . .
H1W H 0.3687 0.2164 -0.2442 0.016 Uiso 1 1 d R . .
H2W H 0.3670 0.1264 -0.3004 0.016 Uiso 1 1 d R . .
O10 O 0.1914(5) 0.2746(4) -0.5495(6) 0.0110(13) Uiso 1 1 d . . .
O11 O 0.0276(4) 0.3357(4) -0.5141(6) 0.0069(11) Uiso 1 1 d . . .
O12 O 0.2843(4) 0.3765(4) -0.3779(5) 0.0054(12) Uiso 1 1 d . . .
H12 H 0.3168 0.4278 -0.3973 0.007 Uiso 1 1 d R . .
O13 O 0.1202(4) 0.2820(4) -0.2222(6) 0.0078(12) Uiso 1 1 d . . .
H13 H 0.0756 0.2465 -0.2617 0.009 Uiso 1 1 d R . .
O14 O 0.1867(5) 0.3982(4) -0.0530(5) 0.0093(13) Uiso 1 1 d . . .
O15 O 0.1855(5) 0.5243(5) -0.1812(7) 0.0184(15) Uiso 1 1 d . . .
O20 O 0.5001(5) 0.3326(4) -0.3819(6) 0.0118(13) Uiso 1 1 d . . .
O21 O 0.6061(5) 0.4555(5) -0.3429(6) 0.0142(14) Uiso 1 1 d . . .
O22 O 0.4359(5) 0.3876(5) -0.6013(6) 0.0156(14) Uiso 1 1 d . . .
H22 H 0.3815 0.4233 -0.6139 0.019 Uiso 1 1 d R . .
C11 C 0.1251(5) 0.3298(5) -0.4927(11) 0.0074(15) Uiso 1 1 d . . .
C12 C 0.1718(7) 0.3942(6) -0.3907(8) 0.0088(18) Uiso 1 1 d . . .
H12A H 0.1614 0.4610 -0.4179 0.011 Uiso 1 1 calc R . .
C13 C 0.1150(7) 0.3794(6) -0.2624(8) 0.0104(19) Uiso 1 1 d . . .
H13A H 0.0381 0.3983 -0.2711 0.012 Uiso 1 1 calc R . .
C14 C 0.1677(6) 0.4391(6) -0.1559(8) 0.0074(17) Uiso 1 1 d . . .
C21 C 0.5444(7) 0.4095(6) -0.4133(8) 0.0075(18) Uiso 1 1 d . . .
C22 C 0.5183(7) 0.4477(6) -0.5468(8) 0.0128(19) Uiso 1 1 d . . .
H22A H 0.5836 0.4418 -0.6013 0.015 Uiso 1 1 d R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Er1 0.01143(16) 0.01067(17) 0.00881(16) -0.00057(18) -0.0008(4) -0.00122(17)

_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 O14 2.262(6) 6_554 ?
Er1 O1 2.268(6) . ?
Er1 O10 2.285(6) . ?
Er1 O11 2.300(5) 3 ?
Er1 O20 2.346(6) . ?
Er1 O13 2.347(6) 6_554 ?
Er1 O22 2.351(7) . ?
Er1 O12 2.435(6) . ?
O10 C11 1.274(10) . ?
O11 C11 1.229(8) . ?
O11 Er1 2.300(5) 3_455 ?
O12 C12 1.419(10) . ?
O13 C13 1.436(11) . ?
O13 Er1 2.347(6) 6 ?
O14 C14 1.238(10) . ?
O14 Er1 2.262(6) 6 ?
O15 C14 1.248(11) . ?
O20 C21 1.257(10) . ?
O21 C21 1.240(10) . ?
O22 C22 1.440(10) . ?
C11 C12 1.511(12) . ?
C12 C13 1.522(12) . ?
C13 C14 1.536(12) . ?
C21 C22 1.524(12) . ?
C22 C22 1.541(17) 2_665 ?

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
O14 Er1 O1 77.8(2) 6_554 . ?
O14 Er1 O10 78.0(2) 6_554 . ?
O1 Er1 O10 97.2(2) . . ?
O14 Er1 O11 76.36(19) 6_554 3 ?
O1 Er1 O11 87.5(2) . 3 ?
O10 Er1 O11 152.3(2) . 3 ?
O14 Er1 O20 142.7(2) 6_554 . ?
O1 Er1 O20 80.2(2) . . ?
O10 Er1 O20 134.8(2) . . ?
O11 Er1 O20 72.9(2) 3 . ?
O14 Er1 O13 66.8(2) 6_554 6_554 ?
O1 Er1 O13 144.0(2) . 6_554 ?
O10 Er1 O13 82.3(2) . 6_554 ?
O11 Er1 O13 78.2(2) 3 6_554 ?
O20 Er1 O13 125.1(2) . 6_554 ?
O14 Er1 O22 139.6(3) 6_554 . ?
O1 Er1 O22 142.3(2) . . ?
O10 Er1 O22 96.5(2) . . ?
O11 Er1 O22 96.2(2) 3 . ?
O20 Er1 O22 65.4(2) . . ?
O13 Er1 O22 72.8(2) 6_554 . ?
O14 Er1 O12 131.9(2) 6_554 . ?
O1 Er1 O12 76.7(2) . . ?
O10 Er1 O12 65.68(19) . . ?
O11 Er1 O12 141.4(2) 3 . ?
O20 Er1 O12 69.8(2) . . ?
O13 Er1 O12 132.8(2) 6_554 . ?
O22 Er1 O12 77.3(2) . . ?
C11 O10 Er1 127.6(6) . . ?
C11 O11 Er1 142.0(5) . 3_455 ?
C12 O12 Er1 120.2(5) . . ?
C13 O13 Er1 118.1(5) . 6 ?
C14 O14 Er1 125.3(5) . 6 ?
C21 O20 Er1 126.2(6) . . ?
C22 O22 Er1 123.9(5) . . ?
O11 C11 O10 126.0(9) . . ?
O11 C11 C12 117.5(7) . . ?
O10 C11 C12 116.5(7) . . ?
O12 C12 C11 109.6(6) . . ?
O12 C12 C13 110.2(7) . . ?
C11 C12 C13 110.9(7) . . ?
O13 C13 C12 111.4(7) . . ?
O13 C13 C14 107.1(7) . . ?
C12 C13 C14 111.2(7) . . ?
O14 C14 O15 126.6(8) . . ?
O14 C14 C13 116.7(7) . . ?
O15 C14 C13 116.7(7) . . ?
O21 C21 O20 124.4(8) . . ?
O21 C21 C22 119.0(8) . . ?
O20 C21 C22 116.6(8) . . ?
O22 C22 C21 107.6(7) . . ?
O22 C22 C22 110.7(8) . 2_665 ?
C21 C22 C22 113.5(5) . 2_665 ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.989
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.157