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

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Dr Jean-Pascal Sutter'
_publ_contact_author_address     
;
Universite Bordeaux 1
ICMCB-CNRS
87, Av. Dr. Schweitzer
Pessac
F-33608
FRANCE
;

_publ_contact_author_email       jpsutter@icmcb-bordeaux.cnrs.fr
_publ_contact_author_fax         '+33 540 00 26 49'
loop_
_publ_author_name
_publ_author_address
J.-P.Sutter
;
ICMCB-CNRS
87, Ave Dr Schweitzer
F-33608 Pessac (France)
;
I.Imaz
;
ICMCB-CNRS
87, Ave Dr Schweitzer
F-33608 Pessac (France)
;
G.Bravic
;I
CMCB-CNRS
87, Ave Dr Schweitzer
F-33608 Pessac (France)
;

_publ_section_title              
;
Structural and zeolitic features of a 3D
heterometallic porous architecture assembled from a {M(oxalate)4}4-
building unit
;

data_kmu
_database_code_depnum_ccdc_archive 'CCDC 246085'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H22 K2 Mg2 O39 U2'
_chemical_formula_sum            'C14 H22 K2 Mg2 O39 U2'
_chemical_formula_weight         1417.20

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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
U U -9.6767 9.6646 '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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/m

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

_cell_length_a                   20.437(3)
_cell_length_b                   12.841(4)
_cell_length_c                   14.614(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 94.52(6)
_cell_angle_gamma                90.00
_cell_volume                     3823.2
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      1
_cell_measurement_theta_max      20

_exptl_crystal_description       prisme
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.462
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2656
_exptl_absorpt_coefficient_mu    8.838
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   scalepack

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(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            9529
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         4.13
_diffrn_reflns_theta_max         36.32
_reflns_number_total             9529
_reflns_number_gt                6805
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_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^)+(0.0819P)^2^+54.7464P] 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_number_reflns         9529
_refine_ls_number_parameters     283
_refine_ls_number_restraints     31
_refine_ls_R_factor_all          0.0697
_refine_ls_R_factor_gt           0.0518
_refine_ls_wR_factor_ref         0.1564
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_restrained_S_all      2.023
_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
C9 C 0.2160(4) 0.2683(7) 0.0139(6) 0.0179(14) Uani 1 1 d . . .
C7 C 0.2834(5) 0.3310(8) -0.3716(7) 0.0232(16) Uani 1 1 d . . .
C8 C 0.2121(5) 0.3528(8) -0.4094(7) 0.0255(17) Uani 1 1 d . . .
C5 C 0.0860(5) 0.1405(10) -0.3529(8) 0.032(2) Uani 1 1 d . . .
C6 C 0.0448(5) 0.1778(9) -0.2761(8) 0.0284(19) Uani 1 1 d . . .
O12 O -0.0149(4) 0.1617(10) -0.2827(8) 0.051(3) Uani 1 1 d . . .
O11 O 0.0589(5) 0.1163(13) -0.4283(8) 0.064(4) Uani 1 1 d . . .
K2 K -0.06128(16) 0.0000 -0.4090(2) 0.0309(6) Uani 1 2 d S . .
Mg1 Mg -0.0781(3) 0.2909(5) -0.4332(5) 0.0551(15) Uani 1 1 d . . .
O20 O 0.3012(4) 0.1258(9) -0.5089(6) 0.043(2) Uani 1 1 d . . .
O31 O 0.3299(4) 0.3668(7) -0.4109(6) 0.0372(19) Uani 1 1 d . . .
O33 O 0.0661 0.1246 -0.0080 0.073(4) Uani 1 1 d D . .
O34 O 0.0391 0.3630 -0.0631 0.098(6) Uani 1 1 d D . .
O36 O 0.0398(8) 0.3924(14) -0.4010(19) 0.115(9) Uani 1 1 d D . .
O35 O 0.1078(11) 0.372(4) 0.247(4) 0.35(4) Uani 1 1 d D . .
O37 O 0.120(3) 0.5000 0.047(5) 0.33(4) Uani 1 2 d SD . .
K1 K 0.21228(19) 0.0000 -0.4350(2) 0.0321(7) Uani 1 2 d S . .
O32 O 0.1110(3) 0.1563(7) 0.1686(5) 0.0292(17) Uani 1 1 d D . .
H1 H 0.0985 0.1004 -0.0526 0.100 Uiso 1 1 d D . .
H2 H 0.0471 0.0619 -0.0114 0.018 Uiso 1 1 d D . .
H4 H 0.1067 0.0821 0.1787 0.100 Uiso 1 1 d D . .
H6 H 0.0893 0.4634 0.0121 0.100 Uiso 1 1 d D . .
H7 H 0.1079 0.4308 0.2976 0.100 Uiso 1 1 d D . .
H8 H 0.1397 0.4162 0.2138 0.124 Uiso 1 1 d D . .
H10 H 0.024(6) 0.420(12) -0.350(6) 0.032 Uiso 1 1 d D . .
H9 H 0.082(4) 0.370(18) -0.390(10) 0.083 Uiso 1 1 d D . .
H12 H 0.008(2) 0.368(14) -0.114(5) 0.054 Uiso 1 1 d D . .
H11 H 0.0799 0.3982 -0.1113 0.100 Uiso 1 1 d D . .
H3 H 0.138(10) 0.143(3) 0.121(11) 0.100 Uiso 1 1 d D . .
U1 U 0.194710(13) 0.24889(2) -0.210958(19) 0.01440(11) Uani 1 1 d . . .
O3 O 0.1265(3) 0.4125(6) -0.1902(6) 0.0264(14) Uani 1 1 d . . .
O9 O 0.1726(3) 0.2839(6) -0.0498(5) 0.0236(12) Uani 1 1 d . . .
O8 O 0.2101(4) 0.2798(7) 0.0979(5) 0.0242(13) Uani 1 1 d . . .
O1 O 0.2612(4) 0.0868(5) -0.2412(5) 0.0246(13) Uani 1 1 d . . .
C3 C 0.1881(6) 0.0000 -0.1487(9) 0.020(2) Uani 1 2 d S . .
O4 O 0.2566(3) 0.4132(5) -0.1695(6) 0.0268(14) Uani 1 1 d . . .
O6 O 0.2873(4) 0.2751(7) -0.2999(5) 0.0245(13) Uani 1 1 d . . .
C2 C 0.1540(6) 0.5000 -0.1862(9) 0.019(2) Uani 1 2 d S . .
O7 O 0.0773(4) 0.2239(7) -0.2104(6) 0.0265(14) Uani 1 1 d . . .
C1 C 0.2292(7) 0.5000 -0.1738(9) 0.021(2) Uani 1 2 d S . .
O5 O 0.1714(4) 0.3456(7) -0.3479(6) 0.0326(17) Uani 1 1 d . . .
C4 C 0.2419(6) 0.0000 -0.2159(9) 0.019(2) Uani 1 2 d S . .
O2 O 0.1679(4) 0.0871(6) -0.1247(5) 0.0280(15) Uani 1 1 d . . .
O10 O 0.1474(4) 0.1387(7) -0.3301(5) 0.0308(17) Uani 1 1 d . . .

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
C9 0.016(3) 0.020(3) 0.017(3) -0.002(3) 0.000(2) 0.001(3)
C7 0.024(4) 0.021(4) 0.025(4) 0.002(3) 0.006(3) -0.002(3)
C8 0.024(4) 0.028(4) 0.025(4) 0.007(3) 0.002(3) -0.004(3)
C5 0.027(5) 0.041(6) 0.028(5) -0.013(4) 0.001(4) -0.012(4)
C6 0.018(4) 0.034(5) 0.033(5) -0.007(4) 0.001(3) -0.006(4)
O12 0.020(4) 0.078(8) 0.056(6) -0.019(5) 0.006(4) -0.014(4)
O11 0.040(5) 0.110(11) 0.042(5) -0.035(6) -0.004(4) -0.020(6)
K2 0.0235(13) 0.0360(16) 0.0324(15) 0.000 -0.0025(11) 0.000
Mg1 0.035(2) 0.048(3) 0.078(4) 0.013(3) -0.021(2) -0.017(2)
O20 0.034(4) 0.068(7) 0.026(4) 0.016(4) -0.002(3) -0.003(4)
O31 0.029(4) 0.042(5) 0.042(5) 0.014(4) 0.012(3) -0.004(3)
O33 0.043(6) 0.123(13) 0.057(7) -0.012(8) 0.026(5) -0.010(7)
O34 0.080(10) 0.125(15) 0.096(12) -0.007(12) 0.057(9) 0.002(11)
O36 0.047(8) 0.059(10) 0.23(3) -0.011(13) -0.045(12) 0.001(7)
O35 0.070(14) 0.36(5) 0.64(9) 0.39(6) 0.11(3) 0.07(2)
O37 0.23(7) 0.42(12) 0.33(10) 0.000 0.06(7) 0.000
K1 0.0409(17) 0.0331(15) 0.0241(13) 0.000 0.0146(12) 0.000
O32 0.006(2) 0.060(5) 0.023(3) 0.006(3) 0.005(2) -0.007(3)
U1 0.01357(15) 0.01431(15) 0.01525(15) -0.00058(9) 0.00075(9) -0.00108(9)
O3 0.020(3) 0.020(3) 0.040(4) 0.000(3) 0.001(3) -0.003(2)
O9 0.020(3) 0.031(3) 0.019(3) -0.004(3) -0.002(2) 0.005(3)
O8 0.025(3) 0.030(3) 0.018(3) -0.002(3) 0.001(2) 0.005(3)
O1 0.026(3) 0.017(3) 0.032(3) 0.001(3) 0.009(3) -0.001(2)
C3 0.021(5) 0.019(5) 0.019(5) 0.000 0.001(4) 0.000
O4 0.020(3) 0.017(3) 0.042(4) -0.002(3) -0.001(3) 0.003(2)
O6 0.021(3) 0.028(3) 0.025(3) 0.007(3) 0.005(2) 0.002(3)
C2 0.021(5) 0.017(5) 0.020(5) 0.000 0.000(4) 0.000
O7 0.020(3) 0.029(3) 0.030(4) -0.008(3) 0.003(3) -0.002(3)
C1 0.022(5) 0.017(5) 0.022(5) 0.000 0.000(4) 0.000
O5 0.024(3) 0.046(5) 0.028(3) 0.013(3) 0.003(3) 0.004(3)
C4 0.017(5) 0.019(5) 0.021(5) 0.000 0.001(4) 0.000
O2 0.037(4) 0.019(3) 0.030(3) -0.001(3) 0.016(3) 0.001(3)
O10 0.023(3) 0.041(4) 0.028(3) -0.017(3) 0.005(3) -0.003(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
C9 O9 1.250(11) . ?
C9 O8 1.251(11) . ?
C9 C9 1.551(18) 7 ?
C7 O31 1.236(12) . ?
C7 O6 1.268(12) . ?
C7 C8 1.543(14) . ?
C8 O20 1.234(13) 7_554 ?
C8 O5 1.276(12) . ?
C8 K1 3.418(10) 7_554 ?
C5 O11 1.232(14) . ?
C5 O10 1.275(13) . ?
C5 C6 1.532(15) . ?
C5 K1 3.442(12) . ?
C6 O12 1.235(12) . ?
C6 O7 1.269(12) . ?
O12 K2 2.888(11) . ?
O11 K2 2.812(11) 5_554 ?
O11 K2 2.908(13) . ?
K2 O31 2.804(9) 3_445 ?
K2 O31 2.804(9) 8_455 ?
K2 O11 2.812(11) 5_554 ?
K2 O11 2.812(11) 2_554 ?
K2 O12 2.888(11) 6 ?
K2 O11 2.908(13) 6 ?
K2 K1 3.689(5) 5_554 ?
K2 Mg1 3.765(6) 6 ?
K2 Mg1 3.765(6) . ?
K2 K2 3.795(7) 5_554 ?
Mg1 O36 2.747(16) . ?
O20 C8 1.234(13) 7_554 ?
O20 K1 2.718(10) . ?
O31 K2 2.804(9) 3 ?
O31 K1 2.904(9) 7_554 ?
K1 O20 2.718(10) 6 ?
K1 O10 2.757(8) . ?
K1 O10 2.757(8) 6 ?
K1 O31 2.904(9) 4_544 ?
K1 O31 2.904(9) 7_554 ?
K1 O1 3.133(8) . ?
K1 O1 3.133(8) 6 ?
K1 C4 3.212(13) . ?
K1 C8 3.418(10) 4_544 ?
K1 C8 3.418(10) 7_554 ?
K1 C5 3.442(12) 6 ?
U1 O5 2.372(8) . ?
U1 O10 2.388(7) . ?
U1 O6 2.401(7) . ?
U1 O7 2.421(7) . ?
U1 O9 2.474(7) . ?
U1 O8 2.479(7) 7 ?
U1 O4 2.509(7) . ?
U1 O2 2.513(7) . ?
U1 O1 2.543(7) . ?
U1 O3 2.553(7) . ?
O3 C2 1.256(9) . ?
O8 U1 2.479(7) 7 ?
O1 C4 1.248(9) . ?
C3 O2 1.252(9) 6 ?
C3 O2 1.252(9) . ?
C3 C4 1.530(18) . ?
O4 C1 1.247(9) . ?
C2 O3 1.256(9) 6_565 ?
C2 C1 1.534(18) . ?
C1 O4 1.247(9) 6_565 ?
C4 O1 1.248(9) 6 ?

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
O9 C9 O8 126.4(9) . . ?
O9 C9 C9 116.8(10) . 7 ?
O8 C9 C9 116.8(10) . 7 ?
O31 C7 O6 126.5(10) . . ?
O31 C7 C8 120.3(9) . . ?
O6 C7 C8 113.2(8) . . ?
O20 C8 O5 126.2(10) 7_554 . ?
O20 C8 C7 121.1(9) 7_554 . ?
O5 C8 C7 112.7(8) . . ?
O20 C8 K1 46.4(6) 7_554 7_554 ?
O5 C8 K1 149.7(8) . 7_554 ?
C7 C8 K1 82.8(5) . 7_554 ?
O11 C5 O10 126.3(11) . . ?
O11 C5 C6 120.1(11) . . ?
O10 C5 C6 113.6(9) . . ?
O11 C5 K1 81.5(8) . . ?
O10 C5 K1 48.0(5) . . ?
C6 C5 K1 152.8(8) . . ?
O12 C6 O7 126.3(11) . . ?
O12 C6 C5 119.1(10) . . ?
O7 C6 C5 114.5(9) . . ?
C6 O12 K2 116.3(8) . . ?
C5 O11 K2 148.6(11) . 5_554 ?
C5 O11 K2 111.4(9) . . ?
K2 O11 K2 83.1(3) 5_554 . ?
O31 K2 O31 75.2(4) 3_445 8_455 ?
O31 K2 O11 74.6(3) 3_445 5_554 ?
O31 K2 O11 112.5(4) 8_455 5_554 ?
O31 K2 O11 112.5(4) 3_445 2_554 ?
O31 K2 O11 74.6(3) 8_455 2_554 ?
O11 K2 O11 64.2(7) 5_554 2_554 ?
O31 K2 O12 131.7(3) 3_445 . ?
O31 K2 O12 77.8(3) 8_455 . ?
O11 K2 O12 153.6(4) 5_554 . ?
O11 K2 O12 97.6(4) 2_554 . ?
O31 K2 O12 77.8(3) 3_445 6 ?
O31 K2 O12 131.7(3) 8_455 6 ?
O11 K2 O12 97.6(4) 5_554 6 ?
O11 K2 O12 153.6(4) 2_554 6 ?
O12 K2 O12 91.9(5) . 6 ?
O31 K2 O11 171.1(3) 3_445 . ?
O31 K2 O11 111.2(4) 8_455 . ?
O11 K2 O11 96.9(3) 5_554 . ?
O11 K2 O11 64.8(5) 2_554 . ?
O12 K2 O11 57.0(3) . . ?
O12 K2 O11 101.2(4) 6 . ?
O31 K2 O11 111.2(4) 3_445 6 ?
O31 K2 O11 171.1(3) 8_455 6 ?
O11 K2 O11 64.8(5) 5_554 6 ?
O11 K2 O11 96.9(3) 2_554 6 ?
O12 K2 O11 101.2(4) . 6 ?
O12 K2 O11 57.0(3) 6 6 ?
O11 K2 O11 61.8(6) . 6 ?
O31 K2 K1 50.92(19) 3_445 5_554 ?
O31 K2 K1 50.92(19) 8_455 5_554 ?
O11 K2 K1 63.0(3) 5_554 5_554 ?
O11 K2 K1 63.0(3) 2_554 5_554 ?
O12 K2 K1 127.7(2) . 5_554 ?
O12 K2 K1 127.7(2) 6 5_554 ?
O11 K2 K1 127.7(3) . 5_554 ?
O11 K2 K1 127.7(3) 6 5_554 ?
O31 K2 Mg1 47.7(2) 3_445 6 ?
O31 K2 Mg1 122.5(2) 8_455 6 ?
O11 K2 Mg1 53.2(4) 5_554 6 ?
O11 K2 Mg1 117.1(4) 2_554 6 ?
O12 K2 Mg1 142.8(3) . 6 ?
O12 K2 Mg1 50.9(3) 6 6 ?
O11 K2 Mg1 124.9(3) . 6 ?
O11 K2 Mg1 63.5(3) 6 6 ?
K1 K2 Mg1 82.88(9) 5_554 6 ?
O31 K2 Mg1 122.5(2) 3_445 . ?
O31 K2 Mg1 47.7(2) 8_455 . ?
O11 K2 Mg1 117.1(4) 5_554 . ?
O11 K2 Mg1 53.2(4) 2_554 . ?
O12 K2 Mg1 50.9(3) . . ?
O12 K2 Mg1 142.8(3) 6 . ?
O11 K2 Mg1 63.5(3) . . ?
O11 K2 Mg1 124.9(3) 6 . ?
K1 K2 Mg1 82.88(9) 5_554 . ?
Mg1 K2 Mg1 165.54(18) 6 . ?
O31 K2 K2 124.0(2) 3_445 5_554 ?
O31 K2 K2 124.0(2) 8_455 5_554 ?
O11 K2 K2 49.5(3) 5_554 5_554 ?
O11 K2 K2 49.5(3) 2_554 5_554 ?
O12 K2 K2 104.3(2) . 5_554 ?
O12 K2 K2 104.3(2) 6 5_554 ?
O11 K2 K2 47.4(2) . 5_554 ?
O11 K2 K2 47.4(2) 6 5_554 ?
K1 K2 K2 97.65(13) 5_554 5_554 ?
Mg1 K2 K2 89.70(12) 6 5_554 ?
Mg1 K2 K2 89.70(12) . 5_554 ?
O36 Mg1 K2 112.5(4) . . ?
C8 O20 K1 114.4(7) 7_554 . ?
C7 O31 K2 149.3(8) . 3 ?
C7 O31 K1 112.8(7) . 7_554 ?
K2 O31 K1 80.5(2) 3 7_554 ?
O20 K1 O20 72.9(5) . 6 ?
O20 K1 O10 101.7(3) . . ?
O20 K1 O10 166.1(3) 6 . ?
O20 K1 O10 166.1(3) . 6 ?
O20 K1 O10 101.7(3) 6 6 ?
O10 K1 O10 80.5(4) . 6 ?
O20 K1 O31 102.1(3) . 4_544 ?
O20 K1 O31 60.6(3) 6 4_544 ?
O10 K1 O31 133.3(3) . 4_544 ?
O10 K1 O31 85.7(3) 6 4_544 ?
O20 K1 O31 60.6(2) . 7_554 ?
O20 K1 O31 102.1(3) 6 7_554 ?
O10 K1 O31 85.7(3) . 7_554 ?
O10 K1 O31 133.3(3) 6 7_554 ?
O31 K1 O31 72.2(4) 4_544 7_554 ?
O20 K1 O1 88.4(2) . . ?
O20 K1 O1 113.3(3) 6 . ?
O10 K1 O1 53.2(2) . . ?
O10 K1 O1 81.9(2) 6 . ?
O31 K1 O1 164.7(2) 4_544 . ?
O31 K1 O1 123.0(2) 7_554 . ?
O20 K1 O1 113.3(3) . 6 ?
O20 K1 O1 88.4(2) 6 6 ?
O10 K1 O1 81.9(2) . 6 ?
O10 K1 O1 53.2(2) 6 6 ?
O31 K1 O1 123.0(2) 4_544 6 ?
O31 K1 O1 164.7(2) 7_554 6 ?
O1 K1 O1 41.7(3) . 6 ?
O20 K1 C4 108.5(3) . . ?
O20 K1 C4 108.5(3) 6 . ?
O10 K1 C4 60.4(2) . . ?
O10 K1 C4 60.4(2) 6 . ?
O31 K1 C4 142.6(2) 4_544 . ?
O31 K1 C4 142.6(2) 7_554 . ?
O1 K1 C4 22.65(15) . . ?
O1 K1 C4 22.65(15) 6 . ?
O20 K1 C8 73.3(3) . 4_544 ?
O20 K1 C8 19.2(2) 6 4_544 ?
O10 K1 C8 171.7(3) . 4_544 ?
O10 K1 C8 106.0(3) 6 4_544 ?
O31 K1 C8 44.0(2) 4_544 4_544 ?
O31 K1 C8 86.1(3) 7_554 4_544 ?
O1 K1 C8 132.0(2) . 4_544 ?
O1 K1 C8 106.0(2) 6 4_544 ?
C4 K1 C8 127.1(3) . 4_544 ?
O20 K1 C8 19.2(2) . 7_554 ?
O20 K1 C8 73.3(3) 6 7_554 ?
O10 K1 C8 106.0(3) . 7_554 ?
O10 K1 C8 171.7(3) 6 7_554 ?
O31 K1 C8 86.1(3) 4_544 7_554 ?
O31 K1 C8 44.0(2) 7_554 7_554 ?
O1 K1 C8 106.0(2) . 7_554 ?
O1 K1 C8 132.0(2) 6 7_554 ?
C4 K1 C8 127.1(3) . 7_554 ?
C8 K1 C8 67.1(4) 4_544 7_554 ?
O20 K1 C5 173.4(3) . 6 ?
O20 K1 C5 111.7(3) 6 6 ?
O10 K1 C5 74.8(3) . 6 ?
O10 K1 C5 20.1(2) 6 6 ?
O31 K1 C5 77.1(3) 4_544 6 ?
O31 K1 C5 113.2(3) 7_554 6 ?
O1 K1 C5 93.8(3) . 6 ?
O1 K1 C5 72.1(2) 6 6 ?
C4 K1 C5 74.9(3) . 6 ?
C8 K1 C5 109.4(3) 4_544 6 ?
C8 K1 C5 155.9(3) 7_554 6 ?
O5 U1 O10 69.6(3) . . ?
O5 U1 O6 65.5(3) . . ?
O10 U1 O6 88.8(3) . . ?
O5 U1 O7 86.5(3) . . ?
O10 U1 O7 65.1(3) . . ?
O6 U1 O7 147.5(3) . . ?
O5 U1 O9 132.0(3) . . ?
O10 U1 O9 135.1(3) . . ?
O6 U1 O9 134.5(3) . . ?
O7 U1 O9 76.5(2) . . ?
O5 U1 O8 137.4(3) . 7 ?
O10 U1 O8 130.5(3) . 7 ?
O6 U1 O8 76.8(2) . 7 ?
O7 U1 O8 134.8(3) . 7 ?
O9 U1 O8 65.5(2) . 7 ?
O5 U1 O4 80.1(3) . . ?
O10 U1 O4 147.3(3) . . ?
O6 U1 O4 67.0(3) . . ?
O7 U1 O4 126.3(3) . . ?
O9 U1 O4 75.2(3) . . ?
O8 U1 O4 67.0(3) 7 . ?
O5 U1 O2 145.0(3) . . ?
O10 U1 O2 77.5(3) . . ?
O6 U1 O2 126.8(3) . . ?
O7 U1 O2 68.5(3) . . ?
O9 U1 O2 67.0(3) . . ?
O8 U1 O2 74.5(3) 7 . ?
O4 U1 O2 134.4(3) . . ?
O5 U1 O1 110.9(3) . . ?
O10 U1 O1 65.1(3) . . ?
O6 U1 O1 64.3(3) . . ?
O7 U1 O1 115.8(3) . . ?
O9 U1 O1 117.0(2) . . ?
O8 U1 O1 65.9(3) 7 . ?
O4 U1 O1 117.6(2) . . ?
O2 U1 O1 63.3(2) . . ?
O5 U1 O3 66.0(3) . . ?
O10 U1 O3 112.4(3) . . ?
O6 U1 O3 114.2(3) . . ?
O7 U1 O3 63.8(3) . . ?
O9 U1 O3 66.1(3) . . ?
O8 U1 O3 116.8(2) 7 . ?
O4 U1 O3 63.2(2) . . ?
O2 U1 O3 118.6(2) . . ?
O1 U1 O3 176.8(2) . . ?
C2 O3 U1 119.6(7) . . ?
C9 O9 U1 120.5(6) . . ?
C9 O8 U1 120.3(6) . 7 ?
C4 O1 U1 119.6(7) . . ?
C4 O1 K1 82.3(7) . . ?
U1 O1 K1 108.2(3) . . ?
O2 C3 O2 126.6(12) 6 . ?
O2 C3 C4 116.7(6) 6 . ?
O2 C3 C4 116.7(6) . . ?
C1 O4 U1 121.6(7) . . ?
C7 O6 U1 121.8(6) . . ?
O3 C2 O3 126.9(12) . 6_565 ?
O3 C2 C1 116.6(6) . . ?
O3 C2 C1 116.6(6) 6_565 . ?
C6 O7 U1 121.3(7) . . ?
O4 C1 O4 126.9(13) 6_565 . ?
O4 C1 C2 116.6(6) 6_565 . ?
O4 C1 C2 116.6(6) . . ?
C8 O5 U1 122.2(7) . . ?
O1 C4 O1 126.5(12) 6 . ?
O1 C4 C3 116.7(6) 6 . ?
O1 C4 C3 116.7(6) . . ?
O1 C4 K1 75.1(7) 6 . ?
O1 C4 K1 75.1(7) . . ?
C3 C4 K1 123.4(8) . . ?
C3 O2 U1 120.5(7) . . ?
C5 O10 U1 120.9(7) . . ?
C5 O10 K1 111.9(6) . . ?
U1 O10 K1 127.1(3) . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        36.32
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         3.074
_refine_diff_density_min         -5.443
_refine_diff_density_rms         0.385