# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jbf1201a
_database_code_depnum_ccdc_archive 'CCDC 1543901'
_audit_update_record             
;
2017-04-13 deposited with the CCDC.
2017-06-08 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'H K5 O18 U5'
_chemical_formula_sum            'H K5 O18 U5'
_chemical_formula_weight         1674.66

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 21/m'
_space_group_name_Hall           '-P 2yb'

_shelx_space_group_comment       
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;

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

_cell_length_a                   6.9926(2)
_cell_length_b                   20.0065(5)
_cell_length_c                   7.0055(2)
_cell_angle_alpha                90
_cell_angle_beta                 109.8270(8)
_cell_angle_gamma                90
_cell_volume                     921.95(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    303(2)
_cell_measurement_reflns_used    9842
_cell_measurement_theta_min      3.091
_cell_measurement_theta_max      35.114

_exptl_crystal_description       'triangular plate'
_exptl_crystal_colour            yellow-orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    6.032
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    44.977
_shelx_estimated_absorpt_T_min   0.094
_shelx_estimated_absorpt_T_max   0.266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.0143
_exptl_absorpt_correction_T_max  0.0581
_exptl_absorpt_process_details   'SADABS Version 2014/4 (Bruker, 2014)'
_diffrn_ambient_temperature      303(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 QUEST'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 10.4
_diffrn_reflns_number            33455
_diffrn_reflns_av_unetI/netI     0.0204
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.091
_diffrn_reflns_theta_max         35.157
_diffrn_reflns_theta_full        35.155
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4195
_reflns_number_gt                3815
_reflns_threshold_expression     'I > 2σ(I)'

_reflns_special_details          
; 
 Reflections were merged by SHELXL according to the crystal 
 class for the calculation of statistics and refinement. 
  
 _reflns_Friedel_fraction is defined as the number of unique 
 Friedel pairs measured divided by the number that would be 
 possible theoretically, ignoring centric projections and 
 systematic absences. 
;

_computing_data_collection       'Bruker APEXII v2014.9-0 (Bruker, 2014)'
_computing_cell_refinement       'SAINT Version 8.34a (Bruker, 2014)'
_computing_data_reduction        'SAINT Version 8.34a (Bruker, 2014)'
_computing_structure_solution    'SHELXS (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    various
_computing_publication_material  various
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0162P)²+2.0314P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   .
_refine_ls_hydrogen_treatment    undef
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.00120(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4195
_refine_ls_number_parameters     140
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0240
_refine_ls_R_factor_gt           0.0197
_refine_ls_wR_factor_ref         0.0434
_refine_ls_wR_factor_gt          0.0424
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_restrained_S_all      1.138
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
U1 U 0.00084(2) 0.06181(2) 0.20392(2) 0.01170(3) Uani 1 1 d . . . . .
U2 U 0.00605(2) 0.14759(2) 0.74295(2) 0.01188(3) Uani 1 1 d . . . . .
U3 U 0.01130(3) 0.2500 0.28961(2) 0.01135(4) Uani 1 2 d S T P . .
K1 K 0.50093(13) 0.15443(4) 0.24561(12) 0.02135(16) Uani 1 1 d . . . . .
K2 K 0.50986(16) -0.04772(5) 0.26587(14) 0.02604(19) Uani 1 1 d . . . . .
K3 K 0.5230(2) 0.2500 0.77375(19) 0.0240(2) Uani 1 2 d S T P . .
O1 O -0.0039(5) 0.14256(12) 0.4208(4) 0.0174(5) Uani 1 1 d . . . . .
O2 O -0.0061(5) 0.04896(12) -0.1227(4) 0.0204(6) Uani 1 1 d . . . . .
O3 O 0.0180(4) 0.17015(13) 0.0596(4) 0.0185(5) Uani 1 1 d . . . . .
O4 O -0.2772(5) 0.14810(15) 0.6502(4) 0.0230(6) Uani 1 1 d . . . . .
O5 O 0.2816(5) 0.05729(14) 0.3125(5) 0.0196(5) Uani 1 1 d . . . . .
O6 O 0.2891(5) 0.14555(14) 0.8352(4) 0.0210(5) Uani 1 1 d . . . . .
O7 O -0.2786(5) 0.06022(14) 0.1208(5) 0.0206(5) Uani 1 1 d . . . . .
O8 O 0.0154(7) 0.2500 0.6416(6) 0.0205(8) Uani 1 2 d S T P . .
O9 O 0.2908(6) 0.2500 0.3850(6) 0.0188(7) Uani 1 2 d S T P . .
O10 O -0.2680(6) 0.2500 0.1852(6) 0.0182(7) Uani 1 2 d S T P . .
O11 O 0.027(3) -0.0044(14) 0.502(5) 0.025(3) Uani 0.5 1 d . . P . .


_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
U1 O7 1.840(3) . ?
U1 O5 1.852(3) . ?
U1 O1 2.226(2) . ?
U1 O2 2.287(3) . ?
U1 O2 2.291(2) 3 ?
U1 O3 2.412(3) . ?
U1 O11 2.42(3) . ?
U1 O11 2.43(3) 3_556 ?
U1 U2 3.66806(18) 1_554 ?
U1 U1 3.7760(2) 3 ?
U1 U3 3.80932(15) . ?
U1 K1 3.8800(9) . ?
U2 O6 1.862(3) . ?
U2 O4 1.864(3) . ?
U2 O8 2.1766(13) . ?
U2 O2 2.200(2) 1_556 ?
U2 O1 2.236(2) . ?
U2 O3 2.237(2) 1_556 ?
U2 U1 3.66804(18) 1_556 ?
U2 U3 3.7900(2) . ?
U2 K2 3.9492(10) 3_656 ?
U2 K1 4.0159(9) 1_556 ?
U2 K3 4.0183(12) 1_455 ?
U2 K1 4.0356(9) 1_455 ?
U3 O10 1.838(4) . ?
U3 O9 1.839(4) . ?
U3 O3 2.281(2) . ?
U3 O3 2.281(2) 4_565 ?
U3 O1 2.354(2) . ?
U3 O1 2.354(2) 4_565 ?
U3 O8 2.456(4) . ?
U3 U2 3.7900(2) 4_565 ?
U3 U1 3.80931(15) 4_565 ?
U3 K1 3.9675(9) 1_455 ?
K1 O5 2.615(3) . ?
K1 O10 2.629(3) 1_655 ?
K1 O4 2.734(3) 1_655 ?
K1 O6 2.757(3) 1_554 ?
K1 O7 2.758(3) 1_655 ?
K1 O9 2.782(3) . ?
K1 O3 3.196(3) . ?
K1 O1 3.266(3) 1_655 ?
K1 K1 3.8239(16) 4_565 ?
K1 K3 3.8669(14) 1_554 ?
K1 U3 3.9675(9) 1_655 ?
K2 O6 2.643(3) 3_656 ?
K2 O7 2.654(3) 3 ?
K2 O5 2.724(3) . ?
K2 O4 2.770(3) 3_556 ?
K2 O5 2.822(3) 3_656 ?
K2 O7 2.984(3) 1_655 ?
K2 O11 3.26(3) 3_656 ?
K2 O2 3.320(4) 3 ?
K2 K2 3.8384(18) 3_656 ?
K2 U2 3.9492(10) 3_656 ?
K2 U1 3.9612(10) 3 ?
K3 O9 2.656(4) . ?
K3 O10 2.755(4) 1_656 ?
K3 O4 2.771(3) 4_665 ?
K3 O4 2.771(3) 1_655 ?
K3 O6 2.776(3) 4_565 ?
K3 O6 2.776(3) . ?
K3 O8 3.351(5) . ?
K3 K1 3.8669(14) 4_566 ?
K3 K1 3.8669(14) 1_556 ?
K3 U2 4.0183(12) 4_665 ?
K3 U2 4.0183(12) 1_655 ?
O1 K1 3.266(3) 1_455 ?
O2 U2 2.200(2) 1_554 ?
O2 U1 2.291(2) 3 ?
O2 K2 3.320(4) 3 ?
O3 U2 2.237(2) 1_554 ?
O4 K1 2.734(3) 1_455 ?
O4 K2 2.770(3) 3_556 ?
O4 K3 2.771(3) 1_455 ?
O5 K2 2.822(3) 3_656 ?
O6 K2 2.643(3) 3_656 ?
O6 K1 2.757(3) 1_556 ?
O7 K2 2.654(3) 3 ?
O7 K1 2.758(3) 1_455 ?
O7 K2 2.984(3) 1_455 ?
O8 U2 2.1766(13) 4_565 ?
O9 K1 2.782(3) 4_565 ?
O10 K1 2.629(3) 1_455 ?
O10 K1 2.629(3) 4_465 ?
O10 K3 2.755(4) 1_454 ?
O11 O11 0.41(3) 3_556 ?
O11 U1 2.43(3) 3_556 ?
O11 K2 3.26(3) 3_656 ?

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
O7 U1 O5 173.36(13) . . ?
O7 U1 O1 88.18(12) . . ?
O5 U1 O1 90.82(12) . . ?
O7 U1 O2 91.25(13) . . ?
O5 U1 O2 93.74(13) . . ?
O1 U1 O2 139.87(9) . . ?
O7 U1 O2 90.54(12) . 3 ?
O5 U1 O2 87.18(12) . 3 ?
O1 U1 O2 151.25(9) . 3 ?
O2 U1 O2 68.86(11) . 3 ?
O7 U1 O3 94.67(12) . . ?
O5 U1 O3 91.12(11) . . ?
O1 U1 O3 69.40(9) . . ?
O2 U1 O3 70.66(8) . . ?
O2 U1 O3 139.27(9) 3 . ?
O7 U1 O11 91.4(5) . . ?
O5 U1 O11 81.9(5) . . ?
O1 U1 O11 79.8(6) . . ?
O2 U1 O11 140.3(6) . . ?
O2 U1 O11 71.5(6) 3 . ?
O3 U1 O11 148.4(7) . . ?
O7 U1 O11 83.0(6) . 3_556 ?
O5 U1 O11 90.4(5) . 3_556 ?
O1 U1 O11 74.9(6) . 3_556 ?
O2 U1 O11 144.8(7) . 3_556 ?
O2 U1 O11 76.4(6) 3 3_556 ?
O3 U1 O11 144.3(6) . 3_556 ?
O11 U1 O11 9.7(6) . 3_556 ?
O7 U1 U2 93.22(9) . 1_554 ?
O5 U1 U2 93.37(9) . 1_554 ?
O1 U1 U2 105.56(6) . 1_554 ?
O2 U1 U2 34.39(6) . 1_554 ?
O2 U1 U2 103.18(7) 3 1_554 ?
O3 U1 U2 36.27(6) . 1_554 ?
O11 U1 U2 173.0(3) . 1_554 ?
O11 U1 U2 176.2(6) 3_556 1_554 ?
O7 U1 U1 91.08(9) . 3 ?
O5 U1 U1 90.55(9) . 3 ?
O1 U1 U1 174.29(6) . 3 ?
O2 U1 U1 34.47(6) . 3 ?
O2 U1 U1 34.39(7) 3 3 ?
O3 U1 U1 105.03(6) . 3 ?
O11 U1 U1 105.9(6) . 3 ?
O11 U1 U1 110.6(6) 3_556 3 ?
U2 U1 U1 68.820(4) 1_554 3 ?
O7 U1 U3 91.63(9) . . ?
O5 U1 U3 91.29(8) . . ?
O1 U1 U3 34.81(6) . . ?
O2 U1 U3 105.17(6) . . ?
O2 U1 U3 173.70(7) 3 . ?
O3 U1 U3 34.59(6) . . ?
O11 U1 U3 114.4(6) . . ?
O11 U1 U3 109.7(6) 3_556 . ?
U2 U1 U3 70.789(4) 1_554 . ?
U1 U1 U3 139.606(6) 3 . ?
O7 U1 K1 149.91(9) . . ?
O5 U1 K1 35.85(9) . . ?
O1 U1 K1 79.85(8) . . ?
O2 U1 K1 80.89(8) . . ?
O2 U1 K1 113.00(9) 3 . ?
O3 U1 K1 55.29(7) . . ?
O11 U1 K1 113.1(7) . . ?
O11 U1 K1 119.5(7) 3_556 . ?
U2 U1 K1 64.215(12) 1_554 . ?
U1 U1 K1 98.117(13) 3 . ?
U3 U1 K1 63.095(13) . . ?
O6 U2 O4 179.06(12) . . ?
O6 U2 O8 89.30(15) . . ?
O4 U2 O8 91.55(15) . . ?
O6 U2 O2 91.29(13) . 1_556 ?
O4 U2 O2 87.91(13) . 1_556 ?
O8 U2 O2 173.47(10) . 1_556 ?
O6 U2 O1 90.86(12) . . ?
O4 U2 O1 89.01(12) . . ?
O8 U2 O1 72.98(11) . . ?
O2 U2 O1 113.51(9) 1_556 . ?
O6 U2 O3 88.99(12) . 1_556 ?
O4 U2 O3 91.29(12) . 1_556 ?
O8 U2 O3 97.95(12) . 1_556 ?
O2 U2 O3 75.56(10) 1_556 1_556 ?
O1 U2 O3 170.93(9) . 1_556 ?
O6 U2 U1 90.63(9) . 1_556 ?
O4 U2 U1 89.01(9) . 1_556 ?
O8 U2 U1 137.55(9) . 1_556 ?
O2 U2 U1 35.95(7) 1_556 1_556 ?
O1 U2 U1 149.45(6) . 1_556 ?
O3 U2 U1 39.62(7) 1_556 1_556 ?
O6 U2 U3 89.51(9) . . ?
O4 U2 U3 90.92(9) . . ?
O8 U2 U3 37.62(9) . . ?
O2 U2 U3 148.88(7) 1_556 . ?
O1 U2 U3 35.37(6) . . ?
O3 U2 U3 135.56(7) 1_556 . ?
U1 U2 U3 175.170(4) 1_556 . ?
O6 U2 K2 34.79(9) . 3_656 ?
O4 U2 K2 144.36(9) . 3_656 ?
O8 U2 K2 110.51(12) . 3_656 ?
O2 U2 K2 73.18(9) 1_556 3_656 ?
O1 U2 K2 72.24(8) . 3_656 ?
O3 U2 K2 111.94(8) 1_556 3_656 ?
U1 U2 K2 92.384(14) 1_556 3_656 ?
U3 U2 K2 90.483(15) . 3_656 ?
O6 U2 K1 36.70(9) . 1_556 ?
O4 U2 K1 143.46(9) . 1_556 ?
O8 U2 K1 98.14(11) . 1_556 ?
O2 U2 K1 78.59(9) 1_556 1_556 ?
O1 U2 K1 127.52(8) . 1_556 ?
O3 U2 K1 52.58(8) 1_556 1_556 ?
U1 U2 K1 60.455(12) 1_556 1_556 ?
U3 U2 K1 117.772(12) . 1_556 ?
K2 U2 K1 62.788(18) 3_656 1_556 ?
O6 U2 K3 143.72(9) . 1_455 ?
O4 U2 K3 37.11(9) . 1_455 ?
O8 U2 K3 69.90(12) . 1_455 ?
O2 U2 K3 106.22(9) 1_556 1_455 ?
O1 U2 K3 109.76(8) . 1_455 ?
O3 U2 K3 66.00(8) 1_556 1_455 ?
U1 U2 K3 86.086(16) 1_556 1_455 ?
U3 U2 K3 90.950(15) . 1_455 ?
K2 U2 K3 177.92(2) 3_656 1_455 ?
K1 U2 K3 115.18(2) 1_556 1_455 ?
O6 U2 K1 144.71(9) . 1_455 ?
O4 U2 K1 35.24(9) . 1_455 ?
O8 U2 K1 78.51(11) . 1_455 ?
O2 U2 K1 104.50(9) 1_556 1_455 ?
O1 U2 K1 53.96(8) . 1_455 ?
O3 U2 K1 125.21(8) 1_556 1_455 ?
U1 U2 K1 120.586(12) 1_556 1_455 ?
U3 U2 K1 60.831(12) . 1_455 ?
K2 U2 K1 120.500(19) 3_656 1_455 ?
K1 U2 K1 175.90(2) 1_556 1_455 ?
K3 U2 K1 61.55(2) 1_455 1_455 ?
O10 U3 O9 178.01(17) . . ?
O10 U3 O3 89.58(12) . . ?
O9 U3 O3 89.00(11) . . ?
O10 U3 O3 89.58(11) . 4_565 ?
O9 U3 O3 89.00(11) . 4_565 ?
O3 U3 O3 88.92(13) . 4_565 ?
O10 U3 O1 88.43(9) . . ?
O9 U3 O1 92.38(9) . . ?
O3 U3 O1 69.56(9) . . ?
O3 U3 O1 158.40(9) 4_565 . ?
O10 U3 O1 88.43(9) . 4_565 ?
O9 U3 O1 92.38(9) . 4_565 ?
O3 U3 O1 158.40(9) . 4_565 ?
O3 U3 O1 69.56(9) 4_565 4_565 ?
O1 U3 O1 131.85(12) . 4_565 ?
O10 U3 O8 92.78(16) . . ?
O9 U3 O8 89.21(16) . . ?
O3 U3 O8 135.50(6) . . ?
O3 U3 O8 135.50(6) 4_565 . ?
O1 U3 O8 66.09(6) . . ?
O1 U3 O8 66.09(6) 4_565 . ?
O10 U3 U2 91.28(10) . 4_565 ?
O9 U3 U2 90.39(10) . 4_565 ?
O3 U3 U2 168.24(6) . 4_565 ?
O3 U3 U2 102.81(6) 4_565 4_565 ?
O1 U3 U2 98.73(6) . 4_565 ?
O1 U3 U2 33.36(6) 4_565 4_565 ?
O8 U3 U2 32.745(5) . 4_565 ?
O10 U3 U2 91.28(10) . . ?
O9 U3 U2 90.39(10) . . ?
O3 U3 U2 102.81(6) . . ?
O3 U3 U2 168.24(6) 4_565 . ?
O1 U3 U2 33.36(6) . . ?
O1 U3 U2 98.74(6) 4_565 . ?
O8 U3 U2 32.746(5) . . ?
U2 U3 U2 65.449(5) 4_565 . ?
O10 U3 U1 88.642(19) . 4_565 ?
O9 U3 U1 91.058(19) . 4_565 ?
O3 U3 U1 125.79(6) . 4_565 ?
O3 U3 U1 36.90(6) 4_565 4_565 ?
O1 U3 U1 164.34(6) . 4_565 ?
O1 U3 U1 32.66(6) 4_565 4_565 ?
O8 U3 U1 98.701(4) . 4_565 ?
U2 U3 U1 65.961(3) 4_565 4_565 ?
U2 U3 U1 131.395(5) . 4_565 ?
O10 U3 U1 88.642(19) . . ?
O9 U3 U1 91.058(19) . . ?
O3 U3 U1 36.90(6) . . ?
O3 U3 U1 125.79(6) 4_565 . ?
O1 U3 U1 32.67(6) . . ?
O1 U3 U1 164.34(6) 4_565 . ?
O8 U3 U1 98.701(4) . . ?
U2 U3 U1 131.394(5) 4_565 . ?
U2 U3 U1 65.960(3) . . ?
U1 U3 U1 162.496(6) 4_565 . ?
O10 U3 K1 33.16(6) . 1_455 ?
O9 U3 K1 147.73(5) . 1_455 ?
O3 U3 K1 80.86(7) . 1_455 ?
O3 U3 K1 121.08(8) 4_565 1_455 ?
O1 U3 K1 55.37(8) . 1_455 ?
O1 U3 K1 108.16(7) 4_565 1_455 ?
O8 U3 K1 77.41(9) . 1_455 ?
U2 U3 K1 93.527(12) 4_565 1_455 ?
U2 U3 K1 62.644(12) . 1_455 ?
U1 U3 K1 119.694(13) 4_565 1_455 ?
U1 U3 K1 62.793(13) . 1_455 ?
O5 K1 O10 178.16(10) . 1_655 ?
O5 K1 O4 86.61(9) . 1_655 ?
O10 K1 O4 92.11(11) 1_655 1_655 ?
O5 K1 O6 89.92(9) . 1_554 ?
O10 K1 O6 91.22(11) 1_655 1_554 ?
O4 K1 O6 173.38(9) 1_655 1_554 ?
O5 K1 O7 88.49(10) . 1_655 ?
O10 K1 O7 90.34(9) 1_655 1_655 ?
O4 K1 O7 96.62(9) 1_655 1_655 ?
O6 K1 O7 77.64(9) 1_554 1_655 ?
O5 K1 O9 92.08(9) . . ?
O10 K1 O9 89.04(9) 1_655 . ?
O4 K1 O9 81.35(11) 1_655 . ?
O6 K1 O9 104.43(11) 1_554 . ?
O7 K1 O9 177.85(10) 1_655 . ?
O5 K1 O3 62.83(8) . . ?
O10 K1 O3 119.01(9) 1_655 . ?
O4 K1 O3 125.23(8) 1_655 . ?
O6 K1 O3 57.42(8) 1_554 . ?
O7 K1 O3 124.39(8) 1_655 . ?
O9 K1 O3 57.64(9) . . ?
O5 K1 O1 119.35(8) . 1_655 ?
O10 K1 O1 58.81(9) 1_655 1_655 ?
O4 K1 O1 56.67(8) 1_655 1_655 ?
O6 K1 O1 120.88(8) 1_554 1_655 ?
O7 K1 O1 55.54(8) 1_655 1_655 ?
O9 K1 O1 122.47(9) . 1_655 ?
O3 K1 O1 177.59(7) . 1_655 ?
O5 K1 K1 138.01(7) . 4_565 ?
O10 K1 K1 43.33(6) 1_655 4_565 ?
O4 K1 K1 92.66(7) 1_655 4_565 ?
O6 K1 K1 93.69(6) 1_554 4_565 ?
O7 K1 K1 133.11(6) 1_655 4_565 ?
O9 K1 K1 46.59(6) . 4_565 ?
O3 K1 K1 84.35(5) . 4_565 ?
O1 K1 K1 94.17(4) 1_655 4_565 ?
O5 K1 K3 135.78(7) . 1_554 ?
O10 K1 K3 45.40(9) 1_655 1_554 ?
O4 K1 K3 137.40(7) 1_655 1_554 ?
O6 K1 K3 45.86(6) 1_554 1_554 ?
O7 K1 K3 83.01(7) 1_655 1_554 ?
O9 K1 K3 98.00(7) . 1_554 ?
O3 K1 K3 86.90(5) . 1_554 ?
O1 K1 K3 90.72(5) 1_655 1_554 ?
K1 K1 K3 60.366(15) 4_565 1_554 ?
O5 K1 U1 24.50(7) . . ?
O10 K1 U1 157.34(8) 1_655 . ?
O4 K1 U1 103.65(7) 1_655 . ?
O6 K1 U1 74.87(6) 1_554 . ?
O7 K1 U1 103.66(7) 1_655 . ?
O9 K1 U1 77.58(7) . . ?
O3 K1 U1 38.34(5) . . ?
O1 K1 U1 143.81(5) 1_655 . ?
K1 K1 U1 118.527(13) 4_565 . ?
K3 K1 U1 117.91(3) 1_554 . ?
O5 K1 U3 155.66(7) . 1_655 ?
O10 K1 U3 22.49(7) 1_655 1_655 ?
O4 K1 U3 76.27(7) 1_655 1_655 ?
O6 K1 U3 105.25(7) 1_554 1_655 ?
O7 K1 U3 76.66(6) 1_655 1_655 ?
O9 K1 U3 102.11(7) . 1_655 ?
O3 K1 U3 141.48(5) . 1_655 ?
O1 K1 U3 36.38(4) 1_655 1_655 ?
K1 K1 U3 61.190(12) 4_565 1_655 ?
K3 K1 U3 62.12(2) 1_554 1_655 ?
U1 K1 U3 179.68(3) . 1_655 ?
O6 K2 O7 81.50(9) 3_656 3 ?
O6 K2 O5 171.82(9) 3_656 . ?
O7 K2 O5 90.92(9) 3 . ?
O6 K2 O4 85.65(10) 3_656 3_556 ?
O7 K2 O4 87.14(9) 3 3_556 ?
O5 K2 O4 97.09(10) . 3_556 ?
O6 K2 O5 95.58(9) 3_656 3_656 ?
O7 K2 O5 168.95(10) 3 3_656 ?
O5 K2 O5 92.44(9) . 3_656 ?
O4 K2 O5 82.00(9) 3_556 3_656 ?
O6 K2 O7 94.27(9) 3_656 1_655 ?
O7 K2 O7 85.49(9) 3 1_655 ?
O5 K2 O7 82.01(9) . 1_655 ?
O4 K2 O7 172.55(8) 3_556 1_655 ?
O5 K2 O7 105.40(9) 3_656 1_655 ?
O6 K2 O11 80.9(3) 3_656 3_656 ?
O7 K2 O11 134.2(5) 3 3_656 ?
O5 K2 O11 102.5(4) . 3_656 ?
O4 K2 O11 132.9(5) 3_556 3_656 ?
O5 K2 O11 55.0(5) 3_656 3_656 ?
O7 K2 O11 54.3(5) 1_655 3_656 ?
O6 K2 O2 121.33(8) 3_656 3 ?
O7 K2 O2 58.27(8) 3 3 ?
O5 K2 O2 55.75(8) . 3 ?
O4 K2 O2 54.50(8) 3_556 3 ?
O5 K2 O2 115.75(8) 3_656 3 ?
O7 K2 O2 120.02(8) 1_655 3 ?
O11 K2 O2 157.7(3) 3_656 3 ?
O6 K2 K2 140.71(8) 3_656 3_656 ?
O7 K2 K2 137.15(8) 3 3_656 ?
O5 K2 K2 47.28(7) . 3_656 ?
O4 K2 K2 89.16(7) 3_556 3_656 ?
O5 K2 K2 45.16(6) 3_656 3_656 ?
O7 K2 K2 95.54(7) 1_655 3_656 ?
O11 K2 K2 74.4(4) 3_656 3_656 ?
O2 K2 K2 85.41(6) 3 3_656 ?
O6 K2 U2 23.71(7) 3_656 3_656 ?
O7 K2 U2 99.50(7) 3 3_656 ?
O5 K2 U2 158.78(7) . 3_656 ?
O4 K2 U2 101.81(7) 3_556 3_656 ?
O5 K2 U2 80.84(6) 3_656 3_656 ?
O7 K2 U2 80.46(6) 1_655 3_656 ?
O11 K2 U2 57.2(3) 3_656 3_656 ?
O2 K2 U2 144.98(5) 3 3_656 ?
K2 K2 U2 122.99(4) 3_656 3_656 ?
O6 K2 U1 97.84(7) 3_656 3 ?
O7 K2 U1 23.05(7) 3 3 ?
O5 K2 U1 75.80(7) . 3 ?
O4 K2 U1 72.30(7) 3_556 3 ?
O5 K2 U1 149.87(7) 3_656 3 ?
O7 K2 U1 100.37(6) 1_655 3 ?
O11 K2 U1 154.1(5) 3_656 3 ?
O2 K2 U1 35.23(5) 3 3 ?
K2 K2 U1 117.51(4) 3_656 3 ?
U2 K2 U1 119.14(2) 3_656 3 ?
O6 K2 K1 137.23(7) 3_656 . ?
O7 K2 K1 93.53(7) 3 . ?
O5 K2 K1 39.71(6) . . ?
O4 K2 K1 136.79(7) 3_556 . ?
O5 K2 K1 95.79(6) 3_656 . ?
O7 K2 K1 42.97(6) 1_655 . ?
O11 K2 K1 72.5(4) 3_656 . ?
O2 K2 K1 89.69(5) 3 . ?
K2 K2 K1 61.85(3) 3_656 . ?
U2 K2 K1 120.54(3) 3_656 . ?
U1 K2 K1 92.47(2) 3 . ?
O9 K3 O10 174.83(13) . 1_656 ?
O9 K3 O4 82.95(9) . 4_665 ?
O10 K3 O4 100.50(9) 1_656 4_665 ?
O9 K3 O4 82.95(9) . 1_655 ?
O10 K3 O4 100.50(9) 1_656 1_655 ?
O4 K3 O4 94.75(13) 4_665 1_655 ?
O9 K3 O6 88.37(9) . 4_565 ?
O10 K3 O6 88.23(9) 1_656 4_565 ?
O4 K3 O6 83.15(9) 4_665 4_565 ?
O4 K3 O6 171.26(9) 1_655 4_565 ?
O9 K3 O6 88.37(9) . . ?
O10 K3 O6 88.23(9) 1_656 . ?
O4 K3 O6 171.26(9) 4_665 . ?
O4 K3 O6 83.14(9) 1_655 . ?
O6 K3 O6 97.66(13) 4_565 . ?
O9 K3 O8 59.66(11) . . ?
O10 K3 O8 115.17(11) 1_656 . ?
O4 K3 O8 120.85(8) 4_665 . ?
O4 K3 O8 120.85(8) 1_655 . ?
O6 K3 O8 54.41(7) 4_565 . ?
O6 K3 O8 54.41(7) . . ?
O9 K3 K1 133.53(7) . 4_566 ?
O10 K3 K1 42.80(6) 1_656 4_566 ?
O4 K3 K1 94.23(6) 4_665 4_566 ?
O4 K3 K1 143.27(7) 1_655 4_566 ?
O6 K3 K1 45.47(6) 4_565 4_566 ?
O6 K3 K1 92.47(7) . 4_566 ?
O8 K3 K1 83.71(6) . 4_566 ?
O9 K3 K1 133.53(7) . 1_556 ?
O10 K3 K1 42.80(6) 1_656 1_556 ?
O4 K3 K1 143.27(7) 4_665 1_556 ?
O4 K3 K1 94.23(6) 1_655 1_556 ?
O6 K3 K1 92.47(7) 4_565 1_556 ?
O6 K3 K1 45.47(6) . 1_556 ?
O8 K3 K1 83.71(6) . 1_556 ?
K1 K3 K1 59.27(3) 4_566 1_556 ?
O9 K3 U3 21.99(9) . . ?
O10 K3 U3 152.84(9) 1_656 . ?
O4 K3 U3 97.79(7) 4_665 . ?
O4 K3 U3 97.79(7) 1_655 . ?
O6 K3 U3 74.18(7) 4_565 . ?
O6 K3 U3 74.18(7) . . ?
O8 K3 U3 37.67(7) . . ?
K1 K3 U3 116.11(3) 4_566 . ?
K1 K3 U3 116.11(3) 1_556 . ?
O9 K3 U2 100.23(8) . 4_665 ?
O10 K3 U2 84.20(8) 1_656 4_665 ?
O4 K3 U2 23.94(7) 4_665 4_665 ?
O4 K3 U2 80.58(7) 1_655 4_665 ?
O6 K3 U2 100.07(6) 4_565 4_665 ?
O6 K3 U2 160.47(7) . 4_665 ?
O8 K3 U2 144.70(4) . 4_665 ?
K1 K3 U2 94.12(2) 4_566 4_665 ?
K1 K3 U2 125.17(4) 1_556 4_665 ?
U3 K3 U2 118.67(3) . 4_665 ?
O9 K3 U2 100.23(8) . 1_655 ?
O10 K3 U2 84.20(8) 1_656 1_655 ?
O4 K3 U2 80.58(7) 4_665 1_655 ?
O4 K3 U2 23.94(7) 1_655 1_655 ?
O6 K3 U2 160.47(7) 4_565 1_655 ?
O6 K3 U2 100.07(6) . 1_655 ?
O8 K3 U2 144.70(4) . 1_655 ?
K1 K3 U2 125.17(4) 4_566 1_655 ?
K1 K3 U2 94.12(2) 1_556 1_655 ?
U3 K3 U2 118.67(3) . 1_655 ?
U2 K3 U2 61.31(2) 4_665 1_655 ?
U1 O1 U2 135.97(12) . . ?
U1 O1 U3 112.52(10) . . ?
U2 O1 U3 111.28(10) . . ?
U1 O1 K1 93.19(9) . 1_455 ?
U2 O1 K1 92.42(9) . 1_455 ?
U3 O1 K1 88.25(9) . 1_455 ?
U2 O2 U1 109.66(10) 1_554 . ?
U2 O2 U1 139.02(13) 1_554 3 ?
U1 O2 U1 111.14(11) . 3 ?
U2 O2 K2 93.92(10) 1_554 3 ?
U1 O2 K2 87.90(10) . 3 ?
U1 O2 K2 91.29(10) 3 3 ?
U2 O3 U3 147.03(13) 1_554 . ?
U2 O3 U1 104.11(10) 1_554 . ?
U3 O3 U1 108.51(10) . . ?
U2 O3 K1 93.63(9) 1_554 . ?
U3 O3 K1 93.04(9) . . ?
U1 O3 K1 86.37(8) . . ?
U2 O4 K1 121.60(13) . 1_455 ?
U2 O4 K2 123.59(14) . 3_556 ?
K1 O4 K2 94.94(10) 1_455 3_556 ?
U2 O4 K3 118.95(14) . 1_455 ?
K1 O4 K3 96.94(10) 1_455 1_455 ?
K2 O4 K3 94.16(10) 3_556 1_455 ?
U1 O5 K1 119.65(13) . . ?
U1 O5 K2 124.83(13) . . ?
K1 O5 K2 98.55(10) . . ?
U1 O5 K2 122.19(14) . 3_656 ?
K1 O5 K2 96.41(10) . 3_656 ?
K2 O5 K2 87.56(9) . 3_656 ?
U2 O6 K2 121.50(14) . 3_656 ?
U2 O6 K1 119.49(13) . 1_556 ?
K2 O6 K1 100.41(10) 3_656 1_556 ?
U2 O6 K3 122.85(13) . . ?
K2 O6 K3 96.94(10) 3_656 . ?
K1 O6 K3 88.67(9) 1_556 . ?
U1 O7 K2 122.58(14) . 3 ?
U1 O7 K1 122.39(13) . 1_455 ?
K2 O7 K1 100.10(10) 3 1_455 ?
U1 O7 K2 120.04(13) . 1_455 ?
K2 O7 K2 94.51(9) 3 1_455 ?
K1 O7 K2 89.53(9) 1_455 1_455 ?
U2 O8 U2 140.55(19) 4_565 . ?
U2 O8 U3 109.63(9) 4_565 . ?
U2 O8 U3 109.63(9) . . ?
U2 O8 K3 93.22(12) 4_565 . ?
U2 O8 K3 93.22(12) . . ?
U3 O8 K3 85.87(12) . . ?
U3 O9 K3 125.26(19) . . ?
U3 O9 K1 119.69(12) . 4_565 ?
K3 O9 K1 98.50(11) . 4_565 ?
U3 O9 K1 119.69(12) . . ?
K3 O9 K1 98.50(11) . . ?
K1 O9 K1 86.82(12) 4_565 . ?
U3 O10 K1 124.34(11) . 1_455 ?
U3 O10 K1 124.34(11) . 4_465 ?
K1 O10 K1 93.33(13) 1_455 4_465 ?
U3 O10 K3 122.09(18) . 1_454 ?
K1 O10 K3 91.80(11) 1_455 1_454 ?
K1 O10 K3 91.80(11) 4_465 1_454 ?
O11 O11 U1 85(9) 3_556 . ?
O11 O11 U1 85(8) 3_556 3_556 ?
U1 O11 U1 170.3(6) . 3_556 ?
O11 O11 K2 129(9) 3_556 3_656 ?
U1 O11 K2 91.6(9) . 3_656 ?
U1 O11 K2 94.5(9) 3_556 3_656 ?

_refine_diff_density_max         2.616
_refine_diff_density_min         -1.465
_refine_diff_density_rms         0.309


_exptl_crystal_recrystallization_method 'Supercritical Hydrothermal'
_exptl_crystal_preparation       ', Luminescent'
