# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2007

data_global
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182

_publ_section_title              
;An unprecedented nanoporous and fluorescent
supramolecular framework with SrAl2 topology controllably synthesized
from a nanometer-sized flexible ditopic acid
;
_publ_contact_author_name        'Prof. Junfeng Bai'
_publ_contact_author_email       BJUNFENG@NJU.EDU.CN
loop_
_publ_author_name
'Junfeng Bai.'
'Yi-Zhi Li.'
'Yi Pan.'
'Manfred Scheer'
'Suna Wang.'
'Yong Yang.'
;
Xiao-Zeng You
;

# Attachment '653051.cif'

data_250919b
_database_code_depnum_ccdc_archive 'CCDC 653051'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'C20 H22 Ca O14, H1.20 O0.60, 2(H2 O), 0.8(H2 O), 0.6(H2 O)'
_chemical_formula_sum            'C20 H30 Ca O18'
_chemical_formula_weight         598.52

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   28.071(5)
_cell_length_b                   17.472(5)
_cell_length_c                   6.2294(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.557(5)
_cell_angle_gamma                90.00
_cell_volume                     3028.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    1100
_cell_measurement_theta_min      2.75
_cell_measurement_theta_max      21.89

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1256
_exptl_absorpt_coefficient_mu    0.280
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9172
_exptl_absorpt_correction_T_max  0.9377
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_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            8086
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0525
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -7
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         26.00
_reflns_number_total             2961
_reflns_number_gt                2262
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2000)'
_computing_cell_refinement       SMART
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  SHELXTL
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_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^)+(0.0739P)^2^+1.4893P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2961
_refine_ls_number_parameters     192
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0597
_refine_ls_wR_factor_ref         0.1452
_refine_ls_wR_factor_gt          0.1375
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
C1 C 0.79191(9) 0.10284(16) 1.0450(4) 0.0360(6) Uani 1 1 d . . .
C2 C 0.75857(12) 0.14456(17) 0.9086(5) 0.0461(8) Uani 1 1 d . . .
H2 H 0.7670 0.1689 0.7863 0.055 Uiso 1 1 calc R . .
C3 C 0.71207(9) 0.14850(18) 0.9619(5) 0.0401(7) Uani 1 1 d . . .
C4 C 0.69889(11) 0.11023(17) 1.1432(5) 0.0420(7) Uani 1 1 d . . .
H4 H 0.6675 0.1123 1.1759 0.050 Uiso 1 1 calc R . .
C5 C 0.73381(11) 0.06962(16) 1.2708(5) 0.0413(7) Uani 1 1 d . . .
H5 H 0.7258 0.0436 1.3913 0.050 Uiso 1 1 calc R . .
C6 C 0.78025(10) 0.06654(18) 1.2245(5) 0.0428(7) Uani 1 1 d . . .
H6 H 0.8036 0.0399 1.3148 0.051 Uiso 1 1 calc R . .
C7 C 0.87418(10) 0.05979(18) 1.0975(5) 0.0430(7) Uani 1 1 d . . .
H7A H 0.8648 0.0065 1.1046 0.052 Uiso 1 1 calc R . .
H7B H 0.8814 0.0794 1.2439 0.052 Uiso 1 1 calc R . .
C8 C 0.91765(9) 0.06762(16) 0.9777(4) 0.0346(6) Uani 1 1 d . . .
C9 C 0.68780(10) 0.22659(17) 0.6503(5) 0.0423(7) Uani 1 1 d . . .
H9A H 0.6977 0.1892 0.5500 0.051 Uiso 1 1 calc R . .
H9B H 0.7141 0.2621 0.6884 0.051 Uiso 1 1 calc R . .
C10 C 0.64419(10) 0.26897(17) 0.5466(5) 0.0417(7) Uani 1 1 d . . .
Ca1 Ca 1.0000 0.06888(4) 0.7500 0.0309(2) Uani 1 2 d S . .
O1 O 0.83678(7) 0.10319(11) 0.9786(3) 0.0381(5) Uani 1 1 d . . .
O2 O 0.95344(7) 0.02527(11) 1.0442(3) 0.0397(5) Uani 1 1 d . . .
O3 O 0.91733(7) 0.11031(12) 0.8167(3) 0.0408(5) Uani 1 1 d . . .
O4 O 0.67599(8) 0.18901(12) 0.8409(4) 0.0477(6) Uani 1 1 d . . .
O5 O 0.60631(7) 0.27261(12) 0.6205(3) 0.0435(5) Uani 1 1 d . . .
O6 O 0.65291(7) 0.30255(12) 0.3703(3) 0.0428(5) Uani 1 1 d . . .
H6A H 0.6275 0.3130 0.2956 0.064 Uiso 1 1 calc R . .
O1W O 0.98344(8) 0.16737(11) 0.4794(4) 0.0454(5) Uani 1 1 d . . .
H1WB H 0.9579 0.1560 0.3963 0.054 Uiso 1 1 d R . .
H1WC H 0.9797 0.2100 0.5406 0.054 Uiso 1 1 d R . .
O2W O 0.56018(9) 0.21362(14) 0.9771(4) 0.0559(6) Uani 1 1 d . . .
H2WD H 0.5885 0.2105 0.9436 0.067 Uiso 1 1 d R . .
H2WA H 0.5445 0.2473 0.8987 0.067 Uiso 1 1 d R . .
O3W O 0.5774(2) 0.1061(3) 0.3331(10) 0.0585(16) Uani 0.40 1 d P . .
H3WA H 0.5500 0.0928 0.2693 0.070 Uiso 0.40 1 d PR . .
H3WB H 0.5900 0.1383 0.2552 0.070 Uiso 0.40 1 d PR . .
O4W O 1.0000 0.3860(4) 0.2500 0.0641(16) Uani 0.60 2 d SP . .
H4WA H 0.9846 0.3750 0.1271 0.077 Uiso 0.30 1 d PR . .
H4WC H 0.9990 0.4341 0.2700 0.077 Uiso 0.30 1 d PR . .
O5W O 0.5783(3) 0.9932(5) 0.2564(15) 0.064(2) Uani 0.30 1 d P . .
H5WD H 0.5529 0.9666 0.2559 0.077 Uiso 0.30 1 d PR . .
H5WB H 0.5973 0.9840 0.3713 0.077 Uiso 0.30 1 d PR . .

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
C1 0.0287(14) 0.0426(15) 0.0348(15) -0.0077(12) -0.0032(11) -0.0038(11)
C2 0.0515(19) 0.0415(17) 0.0433(17) 0.0058(13) -0.0017(14) -0.0082(14)
C3 0.0241(14) 0.0536(18) 0.0411(17) -0.0072(13) -0.0015(11) -0.0075(12)
C4 0.0423(17) 0.0415(16) 0.0406(17) -0.0052(12) -0.0008(13) 0.0093(13)
C5 0.0411(16) 0.0371(15) 0.0424(16) 0.0128(12) -0.0069(13) -0.0127(12)
C6 0.0313(15) 0.0508(17) 0.0443(17) -0.0058(13) -0.0022(12) -0.0038(13)
C7 0.0315(14) 0.0528(18) 0.0415(16) -0.0054(13) -0.0075(12) -0.0089(12)
C8 0.0287(14) 0.0364(14) 0.0349(15) 0.0029(12) -0.0105(11) -0.0007(11)
C9 0.0386(16) 0.0363(15) 0.0504(18) -0.0193(13) 0.0003(13) -0.0126(12)
C10 0.0311(15) 0.0391(15) 0.0525(18) -0.0042(13) -0.0036(13) -0.0071(12)
Ca1 0.0256(4) 0.0310(4) 0.0339(4) 0.000 -0.0038(3) 0.000
O1 0.0338(11) 0.0419(11) 0.0388(11) -0.0127(8) 0.0048(8) -0.0184(8)
O2 0.0304(10) 0.0452(11) 0.0418(12) -0.0053(9) -0.0014(9) -0.0089(8)
O3 0.0273(10) 0.0469(12) 0.0481(13) -0.0120(9) 0.0045(8) -0.0091(8)
O4 0.0490(13) 0.0401(11) 0.0512(13) 0.0019(9) -0.0042(10) 0.0023(9)
O5 0.0382(11) 0.0484(12) 0.0449(12) -0.0119(9) 0.0090(9) -0.0246(9)
O6 0.0422(11) 0.0456(11) 0.0412(12) 0.0108(9) 0.0077(9) -0.0184(9)
O1W 0.0513(12) 0.0390(11) 0.0487(13) -0.0136(9) 0.0173(10) -0.0096(9)
O2W 0.0544(14) 0.0603(15) 0.0561(14) -0.0102(11) 0.0183(11) -0.0117(11)
O3W 0.058(4) 0.066(4) 0.055(4) 0.014(3) 0.020(3) 0.016(3)
O4W 0.058(4) 0.069(4) 0.062(4) 0.000 -0.003(3) 0.000
O5W 0.055(5) 0.058(5) 0.072(6) -0.019(4) -0.019(4) 0.017(4)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C6 1.362(4) . ?
C1 O1 1.376(3) . ?
C1 C2 1.386(4) . ?
C2 C3 1.390(4) . ?
C2 H2 0.9300 . ?
C3 O4 1.377(4) . ?
C3 C4 1.403(4) . ?
C4 C5 1.375(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.373(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 O1 1.422(4) . ?
C7 C8 1.518(4) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 O3 1.249(3) . ?
C8 O2 1.272(3) . ?
C8 Ca1 2.867(3) . ?
C9 O4 1.433(4) . ?
C9 C10 1.502(4) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 O5 1.215(4) . ?
C10 O6 1.297(4) . ?
Ca1 O2 2.370(2) 6 ?
Ca1 O2 2.370(2) 5_757 ?
Ca1 O1W 2.411(2) 2_756 ?
Ca1 O1W 2.411(2) . ?
Ca1 O2 2.506(2) . ?
Ca1 O2 2.506(2) 2_756 ?
Ca1 O3 2.517(2) 2_756 ?
Ca1 O3 2.517(2) . ?
Ca1 C8 2.867(3) 2_756 ?
Ca1 Ca1 3.9364(11) 5_756 ?
Ca1 Ca1 3.9364(11) 5_757 ?
O2 Ca1 2.370(2) 5_757 ?
O6 H6A 0.8200 . ?
O1W H1WB 0.8502 . ?
O1W H1WC 0.8501 . ?
O2W H2WD 0.8500 . ?
O2W H2WA 0.8500 . ?
O3W H3WA 0.8501 . ?
O3W H3WB 0.8500 . ?
O4W H4WA 0.8500 . ?
O4W H4WC 0.8499 . ?
O5W H5WD 0.8501 . ?
O5W H5WB 0.8500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 O1 125.2(2) . . ?
C6 C1 C2 122.2(3) . . ?
O1 C1 C2 112.6(3) . . ?
C1 C2 C3 117.3(3) . . ?
C1 C2 H2 121.3 . . ?
C3 C2 H2 121.3 . . ?
O4 C3 C2 122.7(3) . . ?
O4 C3 C4 115.7(3) . . ?
C2 C3 C4 121.6(3) . . ?
C5 C4 C3 117.9(3) . . ?
C5 C4 H4 121.1 . . ?
C3 C4 H4 121.1 . . ?
C6 C5 C4 121.5(3) . . ?
C6 C5 H5 119.2 . . ?
C4 C5 H5 119.2 . . ?
C1 C6 C5 119.4(3) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O1 C7 C8 106.4(2) . . ?
O1 C7 H7A 110.5 . . ?
C8 C7 H7A 110.5 . . ?
O1 C7 H7B 110.5 . . ?
C8 C7 H7B 110.5 . . ?
H7A C7 H7B 108.6 . . ?
O3 C8 O2 122.1(3) . . ?
O3 C8 C7 121.8(2) . . ?
O2 C8 C7 116.0(2) . . ?
O3 C8 Ca1 61.26(15) . . ?
O2 C8 Ca1 60.80(15) . . ?
C7 C8 Ca1 175.3(2) . . ?
O4 C9 C10 108.5(3) . . ?
O4 C9 H9A 110.0 . . ?
C10 C9 H9A 110.0 . . ?
O4 C9 H9B 110.0 . . ?
C10 C9 H9B 110.0 . . ?
H9A C9 H9B 108.4 . . ?
O5 C10 O6 124.7(3) . . ?
O5 C10 C9 124.6(3) . . ?
O6 C10 C9 110.7(3) . . ?
O2 Ca1 O2 92.09(9) 6 5_757 ?
O2 Ca1 O1W 156.27(7) 6 2_756 ?
O2 Ca1 O1W 94.32(7) 5_757 2_756 ?
O2 Ca1 O1W 94.32(7) 6 . ?
O2 Ca1 O1W 156.27(7) 5_757 . ?
O1W Ca1 O1W 88.92(10) 2_756 . ?
O2 Ca1 O2 83.16(5) 6 . ?
O2 Ca1 O2 72.36(8) 5_757 . ?
O1W Ca1 O2 77.10(7) 2_756 . ?
O1W Ca1 O2 131.10(7) . . ?
O2 Ca1 O2 72.36(8) 6 2_756 ?
O2 Ca1 O2 83.16(5) 5_757 2_756 ?
O1W Ca1 O2 131.10(7) 2_756 2_756 ?
O1W Ca1 O2 77.10(7) . 2_756 ?
O2 Ca1 O2 144.59(10) . 2_756 ?
O2 Ca1 O3 124.42(7) 6 2_756 ?
O2 Ca1 O3 80.44(6) 5_757 2_756 ?
O1W Ca1 O3 79.22(7) 2_756 2_756 ?
O1W Ca1 O3 77.09(7) . 2_756 ?
O2 Ca1 O3 142.10(6) . 2_756 ?
O2 Ca1 O3 52.11(7) 2_756 2_756 ?
O2 Ca1 O3 80.44(6) 6 . ?
O2 Ca1 O3 124.42(7) 5_757 . ?
O1W Ca1 O3 77.09(7) 2_756 . ?
O1W Ca1 O3 79.22(7) . . ?
O2 Ca1 O3 52.11(7) . . ?
O2 Ca1 O3 142.10(6) 2_756 . ?
O3 Ca1 O3 146.58(10) 2_756 . ?
O2 Ca1 C8 80.74(7) 6 . ?
O2 Ca1 C8 98.64(7) 5_757 . ?
O1W Ca1 C8 75.72(7) 2_756 . ?
O1W Ca1 C8 104.92(7) . . ?
O2 Ca1 C8 26.31(7) . . ?
O2 Ca1 C8 153.09(7) 2_756 . ?
O3 Ca1 C8 154.79(8) 2_756 . ?
O3 Ca1 C8 25.80(7) . . ?
O2 Ca1 C8 98.64(7) 6 2_756 ?
O2 Ca1 C8 80.74(7) 5_757 2_756 ?
O1W Ca1 C8 104.92(7) 2_756 2_756 ?
O1W Ca1 C8 75.72(7) . 2_756 ?
O2 Ca1 C8 153.09(7) . 2_756 ?
O2 Ca1 C8 26.31(7) 2_756 2_756 ?
O3 Ca1 C8 25.80(7) 2_756 2_756 ?
O3 Ca1 C8 154.79(8) . 2_756 ?
C8 Ca1 C8 179.12(11) . 2_756 ?
O2 Ca1 Ca1 37.35(5) 6 5_756 ?
O2 Ca1 Ca1 86.91(6) 5_757 5_756 ?
O1W Ca1 Ca1 165.84(5) 2_756 5_756 ?
O1W Ca1 Ca1 84.45(5) . 5_756 ?
O2 Ca1 Ca1 116.56(5) . 5_756 ?
O2 Ca1 Ca1 35.01(5) 2_756 5_756 ?
O3 Ca1 Ca1 87.10(5) 2_756 5_756 ?
O3 Ca1 Ca1 113.72(4) . 5_756 ?
C8 Ca1 Ca1 118.08(6) . 5_756 ?
C8 Ca1 Ca1 61.31(5) 2_756 5_756 ?
O2 Ca1 Ca1 86.91(6) 6 5_757 ?
O2 Ca1 Ca1 37.35(5) 5_757 5_757 ?
O1W Ca1 Ca1 84.45(5) 2_756 5_757 ?
O1W Ca1 Ca1 165.84(5) . 5_757 ?
O2 Ca1 Ca1 35.01(5) . 5_757 ?
O2 Ca1 Ca1 116.56(5) 2_756 5_757 ?
O3 Ca1 Ca1 113.72(4) 2_756 5_757 ?
O3 Ca1 Ca1 87.10(5) . 5_757 ?
C8 Ca1 Ca1 61.31(5) . 5_757 ?
C8 Ca1 Ca1 118.08(6) 2_756 5_757 ?
Ca1 Ca1 Ca1 104.61(4) 5_756 5_757 ?
C1 O1 C7 118.9(2) . . ?
C8 O2 Ca1 159.30(19) . 5_757 ?
C8 O2 Ca1 92.89(17) . . ?
Ca1 O2 Ca1 107.64(8) 5_757 . ?
C8 O3 Ca1 92.95(17) . . ?
C3 O4 C9 117.1(2) . . ?
C10 O6 H6A 109.5 . . ?
Ca1 O1W H1WB 109.2 . . ?
Ca1 O1W H1WC 109.6 . . ?
H1WB O1W H1WC 109.4 . . ?
H2WD O2W H2WA 109.5 . . ?
H3WA O3W H3WB 109.5 . . ?
H4WA O4W H4WC 109.5 . . ?
H5WD O5W H5WB 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5W H5WB O5W 0.85 2.56 3.1238(14) 125.1 6_576
O5W H5WD O4W 0.85 2.04 2.883(10) 169.5 3_455
O4W H4WC O5W 0.85 2.47 2.883(10) 111.1 3_545
O4W H4WC O5W 0.85 2.39 2.883(10) 117.7 4_645
O3W H3WB O2W 0.85 2.25 2.898(6) 133.3 1_554
O2W H2WA O1W 0.85 2.37 2.995(3) 130.3 8_456
O2W H2WD O5 0.85 2.40 2.903(3) 118.8 .
O4W H4WA O2W 0.85 2.05 2.694(5) 132.5 7_656
O1W H1WB O5 0.85 2.18 2.724(3) 121.4 7_656

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.204
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.054