# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_s225
_database_code_depnum_ccdc_archive 'CCDC 1956979'
loop_
_audit_author_name
_audit_author_address
'Mikhail S. Grigoriev'
;Russian academy of sciences A N Frumkin Institute of Physical Chemistry and Electrochemistry
Russia
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H2 Cl18 K2 O14 U'
_chemical_formula_weight         1324.47

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'
Cl Cl 0.1484 0.1585 '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           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

_cell_length_a                   17.7904(13)
_cell_length_b                   9.2811(7)
_cell_length_c                   24.1200(17)
_cell_angle_alpha                90
_cell_angle_beta                 93.890(4)
_cell_angle_gamma                90
_cell_volume                     3973.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9826
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      26.13

_exptl_crystal_description       fragment
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.214
_exptl_crystal_F_000             2488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.360
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    5.557
_shelx_estimated_absorpt_T_min   0.240
_shelx_estimated_absorpt_T_max   0.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.261
_exptl_absorpt_correction_T_max  0.435
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            72237
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_av_R_equivalents  0.0585
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         4.085
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             8930
_reflns_number_gt                7273
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.0267P)²+35.5233P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8930
_refine_ls_number_parameters     483
_refine_ls_number_restraints     458
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1281
_refine_ls_wR_factor_gt          0.1226
_refine_ls_goodness_of_fit_ref   1.251
_refine_ls_restrained_S_all      1.309
_refine_ls_shift/su_max          0.003
_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 0.83808(2) 0.50931(3) 0.51957(2) 0.02731(9) Uani 1 1 d . . . . .
K1 K 0.60450(10) 0.4850(2) 0.50863(8) 0.0406(4) Uani 1 1 d . . . . .
K2 K 1.00525(14) 0.8296(2) 0.44966(10) 0.0559(6) Uani 1 1 d . . . . .
Cl11 Cl 0.9771(2) 0.5895(7) 0.34007(14) 0.103(2) Uani 0.922(8) 1 d D . P A 1
Cl12 Cl 0.8344(3) 0.4716(5) 0.30072(12) 0.0837(15) Uani 0.922(8) 1 d D . P A 1
Cl13 Cl 0.8478(3) 0.7699(4) 0.32962(15) 0.0961(19) Uani 0.922(8) 1 d D . P A 1
Cl14 Cl 0.9535(19) 0.473(4) 0.3355(19) 0.087(11) Uiso 0.078(8) 1 d D . P A 2
Cl15 Cl 0.910(2) 0.760(3) 0.3253(18) 0.087(11) Uiso 0.078(8) 1 d D . P A 2
Cl16 Cl 0.8051(18) 0.542(5) 0.3010(18) 0.087(11) Uiso 0.078(8) 1 d D . P A 2
Cl21 Cl 0.8462(4) 1.0507(6) 0.6203(3) 0.124(3) Uani 0.721(11) 1 d D . P B 1
Cl22 Cl 0.9816(4) 0.9434(9) 0.6696(2) 0.118(3) Uani 0.721(11) 1 d D . P B 1
Cl23 Cl 0.8424(4) 0.7800(6) 0.6743(2) 0.109(3) Uani 0.721(11) 1 d D . P B 1
Cl24 Cl 0.8162(10) 0.822(3) 0.6614(15) 0.089(4) Uiso 0.139(5) 1 d D . P B 2
Cl25 Cl 0.9096(15) 1.0617(15) 0.6535(11) 0.089(4) Uiso 0.139(5) 1 d D . P B 2
Cl26 Cl 0.9718(11) 0.793(3) 0.6776(10) 0.089(4) Uiso 0.139(5) 1 d D . P B 2
Cl27 Cl 0.8995(16) 0.738(2) 0.6828(11) 0.089(4) Uiso 0.139(5) 1 d D . P B 3
Cl28 Cl 0.8105(10) 0.962(3) 0.6371(11) 0.089(4) Uiso 0.139(5) 1 d D . P B 3
Cl29 Cl 0.9621(14) 1.007(3) 0.6668(16) 0.089(4) Uiso 0.139(5) 1 d D . P B 3
Cl31 Cl 0.7314(2) 0.0997(5) 0.36753(12) 0.0869(11) Uani 1 1 d . . . . .
Cl32 Cl 0.87293(15) 0.1102(3) 0.42899(14) 0.0658(8) Uani 1 1 d . . . . .
Cl33 Cl 0.7560(2) -0.0658(3) 0.46788(16) 0.0862(11) Uani 1 1 d . . . . .
Cl41 Cl 0.71093(17) 0.2302(3) 0.71238(12) 0.0658(8) Uani 1 1 d . . . . .
Cl42 Cl 0.71195(18) 0.5383(3) 0.72862(11) 0.0648(7) Uani 1 1 d . . . . .
Cl43 Cl 0.85065(15) 0.3834(4) 0.72134(11) 0.0650(8) Uani 1 1 d . . . . .
Cl51 Cl 0.3458(2) 0.3704(10) 0.60949(18) 0.154(3) Uani 0.938(8) 1 d D . P C 1
Cl52 Cl 0.4240(3) 0.2402(6) 0.7026(2) 0.1070(18) Uani 0.938(8) 1 d D . P C 1
Cl53 Cl 0.4140(3) 0.5447(6) 0.6947(3) 0.134(3) Uani 0.938(8) 1 d D . P C 1
Cl54 Cl 0.373(3) 0.252(5) 0.620(2) 0.100(17) Uiso 0.062(8) 1 d D . P C 2
Cl55 Cl 0.420(3) 0.349(6) 0.7268(8) 0.100(17) Uiso 0.062(8) 1 d D . P C 2
Cl56 Cl 0.374(3) 0.545(4) 0.644(2) 0.100(17) Uiso 0.062(8) 1 d D . P C 2
Cl61 Cl 0.4297(3) 0.0939(9) 0.33377(18) 0.144(3) Uani 0.879(7) 1 d D . P D 1
Cl62 Cl 0.4189(3) -0.0609(4) 0.4331(2) 0.117(2) Uani 0.879(7) 1 d D . P D 1
Cl63 Cl 0.3474(2) 0.2101(5) 0.4196(3) 0.112(2) Uani 0.879(7) 1 d D . P D 1
Cl64 Cl 0.3706(18) 0.077(3) 0.4581(10) 0.115(10) Uiso 0.121(7) 1 d D . P D 2
Cl65 Cl 0.385(2) 0.245(3) 0.3641(11) 0.115(10) Uiso 0.121(7) 1 d D . P D 2
Cl66 Cl 0.438(2) -0.038(2) 0.3664(12) 0.115(10) Uiso 0.121(7) 1 d D . P D 2
O1 O 0.9270(3) 0.4295(7) 0.5311(3) 0.0440(15) Uani 1 1 d . . . . .
O2 O 0.7487(3) 0.5905(6) 0.5068(2) 0.0382(14) Uani 1 1 d . . . . .
O11 O 0.8891(3) 0.6523(6) 0.4432(2) 0.0399(14) Uani 1 1 d . . . . .
O12 O 0.8296(4) 0.4549(6) 0.4182(2) 0.0437(15) Uani 1 1 d . . . . .
O21 O 0.8795(4) 0.7103(7) 0.5655(3) 0.058(2) Uani 1 1 d . . . . .
O22 O 0.9546(4) 0.8944(7) 0.5505(3) 0.0443(15) Uani 1 1 d . . . . .
O31 O 0.7918(4) 0.2767(6) 0.5042(3) 0.0451(16) Uani 1 1 d . . . . .
O32 O 0.6770(4) 0.2476(8) 0.4642(4) 0.066(2) Uani 1 1 d . . . . .
O41 O 0.8051(3) 0.4388(6) 0.6083(2) 0.0367(13) Uani 1 1 d . . . . .
O42 O 0.6804(3) 0.4166(8) 0.6113(3) 0.0503(17) Uani 1 1 d . . . . .
O51 O 0.4964(4) 0.4061(8) 0.5783(3) 0.0501(17) Uani 1 1 d . . . . .
O52 O 0.5544(4) 0.3869(13) 0.6624(3) 0.080(3) Uani 1 1 d D . . . .
H52 H 0.593(5) 0.410(18) 0.647(6) 0.120 Uiso 1 1 d D U . . .
O61 O 0.4975(4) 0.2895(8) 0.4566(3) 0.061(2) Uani 1 1 d . . . . .
O62 O 0.5587(5) 0.1140(11) 0.4164(5) 0.092(3) Uani 1 1 d D . . . .
H62 H 0.598(5) 0.151(17) 0.429(7) 0.138 Uiso 1 1 d D U . . .
C11 C 0.8649(5) 0.5629(9) 0.4069(3) 0.0336(18) Uani 1 1 d . . . . .
C12 C 0.8802(4) 0.5933(9) 0.3458(3) 0.047(2) Uani 1 1 d D . . . .
C21 C 0.9133(5) 0.8271(9) 0.5779(4) 0.0359(19) Uani 1 1 d . . . . .
C22 C 0.8987(4) 0.8845(8) 0.6361(4) 0.058(3) Uani 1 1 d D . . . .
C31 C 0.7435(6) 0.2196(9) 0.4700(4) 0.039(2) Uani 1 1 d . . . . .
C32 C 0.7756(5) 0.0977(9) 0.4338(4) 0.0379(19) Uani 1 1 d . . . . .
C41 C 0.7455(5) 0.4183(8) 0.6317(3) 0.0319(17) Uani 1 1 d . . . . .
C42 C 0.7557(5) 0.3928(10) 0.6963(3) 0.038(2) Uani 1 1 d . . . . .
C51 C 0.4959(5) 0.3939(10) 0.6275(4) 0.043(2) Uani 1 1 d . . . . .
C52 C 0.4229(6) 0.3861(10) 0.6570(4) 0.065(3) Uani 1 1 d D . . . .
C61 C 0.4995(6) 0.1835(11) 0.4293(4) 0.051(2) Uani 1 1 d . . . . .
C62 C 0.4277(5) 0.1125(9) 0.4051(4) 0.055(3) Uani 1 1 d D . . . .


_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 O1 1.751(6) . ?
U1 O2 1.768(6) . ?
U1 O21 2.268(5) . ?
U1 O31 2.331(5) . ?
U1 O41 2.350(5) . ?
U1 O11 2.491(6) . ?
U1 O12 2.492(6) . ?
U1 C11 2.836(8) . ?
U1 K1 4.1521(19) . ?
U1 K2 4.235(3) 3_766 ?
K1 O51 2.738(7) . ?
K1 O2 2.749(6) . ?
K1 O32 2.803(7) . ?
K1 O42 2.811(6) . ?
K1 O51 2.850(7) 3_666 ?
K1 O61 2.857(7) . ?
K1 O61 2.930(7) 3_666 ?
K1 Cl51 3.323(5) 3_666 ?
K1 Cl63 3.397(5) 3_666 ?
K1 K1 3.724(4) 3_666 ?
K1 Cl56 3.73(6) 3_666 ?
K2 O11 2.638(6) . ?
K2 O22 2.659(6) 3_776 ?
K2 O1 2.716(7) 3_766 ?
K2 O22 2.717(7) . ?
K2 Cl25 3.16(3) 3_776 ?
K2 Cl29 3.28(4) 3_776 ?
K2 Cl15 3.40(4) . ?
K2 Cl21 3.417(7) 3_776 ?
K2 Cl11 3.467(5) . ?
K2 Cl32 3.523(4) 1_565 ?
K2 Cl32 3.566(4) 3_766 ?
K2 Cl22 3.585(8) 3_776 ?
Cl11 C12 1.740(8) . ?
Cl12 C12 1.733(8) . ?
Cl13 C12 1.772(8) . ?
Cl14 C12 1.749(14) . ?
Cl15 C12 1.720(14) . ?
Cl16 C12 1.729(14) . ?
Cl21 C22 1.830(9) . ?
Cl22 C22 1.721(9) . ?
Cl23 C22 1.708(9) . ?
Cl24 C22 1.728(14) . ?
Cl25 C22 1.705(13) . ?
Cl26 C22 1.797(13) . ?
Cl27 C22 1.765(13) . ?
Cl28 C22 1.728(13) . ?
Cl29 C22 1.732(13) . ?
Cl31 C32 1.733(9) . ?
Cl32 C32 1.748(9) . ?
Cl33 C32 1.771(9) . ?
Cl41 C42 1.762(9) . ?
Cl42 C42 1.766(10) . ?
Cl43 C42 1.758(9) . ?
Cl51 C52 1.734(9) . ?
Cl52 C52 1.743(9) . ?
Cl53 C52 1.742(10) . ?
Cl54 C52 1.736(14) . ?
Cl55 C52 1.722(14) . ?
Cl56 C52 1.733(14) . ?
Cl61 C62 1.731(9) . ?
Cl62 C62 1.756(8) . ?
Cl63 C62 1.747(9) . ?
Cl64 C62 1.720(13) . ?
Cl65 C62 1.725(13) . ?
Cl66 C62 1.701(13) . ?
O11 C11 1.261(10) . ?
O12 C11 1.223(10) . ?
O21 C21 1.264(9) . ?
O22 C21 1.199(10) . ?
O31 C31 1.266(10) . ?
O32 C31 1.210(11) . ?
O41 C41 1.249(10) . ?
O42 C41 1.227(10) . ?
O51 C51 1.193(11) . ?
O52 C51 1.296(12) . ?
O52 H52 0.82(2) . ?
O61 C61 1.185(11) . ?
O62 C61 1.290(13) . ?
O62 H62 0.82(2) . ?
C11 C12 1.541(11) . ?
C21 C22 1.540(12) . ?
C31 C32 1.561(12) . ?
C41 C42 1.575(11) . ?
C51 C52 1.524(13) . ?
C61 C62 1.519(14) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 U1 O2 179.0(3) . . ?
O1 U1 O21 90.6(3) . . ?
O2 U1 O21 89.6(3) . . ?
O1 U1 O31 86.5(3) . . ?
O2 U1 O31 93.6(3) . . ?
O21 U1 O31 159.9(2) . . ?
O1 U1 O41 90.9(3) . . ?
O2 U1 O41 90.0(2) . . ?
O21 U1 O41 82.9(2) . . ?
O31 U1 O41 77.2(2) . . ?
O1 U1 O11 88.4(3) . . ?
O2 U1 O11 90.7(2) . . ?
O21 U1 O11 78.5(2) . . ?
O31 U1 O11 121.2(2) . . ?
O41 U1 O11 161.42(19) . . ?
O1 U1 O12 93.6(3) . . ?
O2 U1 O12 85.5(3) . . ?
O21 U1 O12 130.0(2) . . ?
O31 U1 O12 70.1(2) . . ?
O41 U1 O12 146.62(19) . . ?
O11 U1 O12 51.89(18) . . ?
O1 U1 C11 91.0(3) . . ?
O2 U1 C11 88.0(3) . . ?
O21 U1 C11 104.7(2) . . ?
O31 U1 C11 95.2(2) . . ?
O41 U1 C11 172.1(2) . . ?
O11 U1 C11 26.4(2) . . ?
O12 U1 C11 25.5(2) . . ?
O1 U1 K1 151.2(2) . . ?
O2 U1 K1 29.27(19) . . ?
O21 U1 K1 111.5(2) . . ?
O31 U1 K1 66.30(17) . . ?
O41 U1 K1 74.45(14) . . ?
O11 U1 K1 113.26(15) . . ?
O12 U1 K1 86.17(16) . . ?
C11 U1 K1 100.44(17) . . ?
O1 U1 K2 23.3(2) . 3_766 ?
O2 U1 K2 157.05(19) . 3_766 ?
O21 U1 K2 109.7(2) . 3_766 ?
O31 U1 K2 63.99(17) . 3_766 ?
O41 U1 K2 80.54(15) . 3_766 ?
O11 U1 K2 104.90(15) . 3_766 ?
O12 U1 K2 90.95(16) . 3_766 ?
C11 U1 K2 98.44(18) . 3_766 ?
K1 U1 K2 127.94(4) . 3_766 ?
O51 K1 O2 143.2(2) . . ?
O51 K1 O32 112.6(2) . . ?
O2 K1 O32 79.6(2) . . ?
O51 K1 O42 73.44(19) . . ?
O2 K1 O42 72.65(19) . . ?
O32 K1 O42 87.3(2) . . ?
O51 K1 O51 96.45(18) . 3_666 ?
O2 K1 O51 113.79(19) . 3_666 ?
O32 K1 O51 106.3(2) . 3_666 ?
O42 K1 O51 165.6(2) . 3_666 ?
O51 K1 O61 68.0(2) . . ?
O2 K1 O61 144.4(2) . . ?
O32 K1 O61 69.1(2) . . ?
O42 K1 O61 120.6(2) . . ?
O51 K1 O61 62.3(2) 3_666 . ?
O51 K1 O61 62.7(2) . 3_666 ?
O2 K1 O61 110.3(2) . 3_666 ?
O32 K1 O61 168.9(2) . 3_666 ?
O42 K1 O61 100.3(2) . 3_666 ?
O51 K1 O61 65.5(2) 3_666 3_666 ?
O61 K1 O61 99.91(18) . 3_666 ?
O51 K1 Cl51 150.79(17) . 3_666 ?
O2 K1 Cl51 62.57(14) . 3_666 ?
O32 K1 Cl51 80.4(2) . 3_666 ?
O42 K1 Cl51 134.95(16) . 3_666 ?
O51 K1 Cl51 54.35(15) 3_666 3_666 ?
O61 K1 Cl51 95.0(2) . 3_666 ?
O61 K1 Cl51 99.4(2) 3_666 3_666 ?
O51 K1 Cl63 94.21(19) . 3_666 ?
O2 K1 Cl63 60.57(15) . 3_666 ?
O32 K1 Cl63 138.02(18) . 3_666 ?
O42 K1 Cl63 69.50(19) . 3_666 ?
O51 K1 Cl63 101.75(18) 3_666 3_666 ?
O61 K1 Cl63 152.89(17) . 3_666 ?
O61 K1 Cl63 53.03(16) 3_666 3_666 ?
Cl51 K1 Cl63 91.62(18) 3_666 3_666 ?
O51 K1 K1 49.52(14) . 3_666 ?
O2 K1 K1 153.82(15) . 3_666 ?
O32 K1 K1 119.86(17) . 3_666 ?
O42 K1 K1 122.13(16) . 3_666 ?
O51 K1 K1 46.93(14) 3_666 3_666 ?
O61 K1 K1 50.81(14) . 3_666 ?
O61 K1 K1 49.10(15) 3_666 3_666 ?
Cl51 K1 K1 101.28(10) 3_666 3_666 ?
Cl63 K1 K1 102.11(10) 3_666 3_666 ?
O51 K1 Cl56 135.0(10) . 3_666 ?
O2 K1 Cl56 81.6(10) . 3_666 ?
O32 K1 Cl56 58.9(3) . 3_666 ?
O42 K1 Cl56 140.8(6) . 3_666 ?
O51 K1 Cl56 53.4(6) 3_666 3_666 ?
O61 K1 Cl56 68.2(10) . 3_666 ?
O61 K1 Cl56 116.3(4) 3_666 3_666 ?
Cl51 K1 Cl56 30.1(7) 3_666 3_666 ?
Cl63 K1 Cl56 121.7(8) 3_666 3_666 ?
K1 K1 Cl56 93.6(8) 3_666 3_666 ?
O51 K1 U1 135.84(15) . . ?
O2 K1 U1 18.32(12) . . ?
O32 K1 U1 65.31(16) . . ?
O42 K1 U1 62.44(13) . . ?
O51 K1 U1 127.23(14) 3_666 . ?
O61 K1 U1 134.12(15) . . ?
O61 K1 U1 125.45(15) 3_666 . ?
Cl51 K1 U1 73.10(7) 3_666 . ?
Cl63 K1 U1 72.90(8) 3_666 . ?
K1 K1 U1 172.10(9) 3_666 . ?
Cl56 K1 U1 84.2(9) 3_666 . ?
O11 K2 O22 144.1(2) . 3_776 ?
O11 K2 O1 78.16(19) . 3_766 ?
O22 K2 O1 137.5(2) 3_776 3_766 ?
O11 K2 O22 83.40(19) . . ?
O22 K2 O22 83.8(2) 3_776 . ?
O1 K2 O22 102.3(2) 3_766 . ?
O11 K2 Cl25 124.6(4) . 3_776 ?
O22 K2 Cl25 63.2(3) 3_776 3_776 ?
O1 K2 Cl25 100.7(4) 3_766 3_776 ?
O22 K2 Cl25 147.0(3) . 3_776 ?
O11 K2 Cl29 114.9(3) . 3_776 ?
O22 K2 Cl29 59.4(4) 3_776 3_776 ?
O1 K2 Cl29 117.0(6) 3_766 3_776 ?
O22 K2 Cl29 138.9(6) . 3_776 ?
O11 K2 Cl15 59.3(5) . . ?
O22 K2 Cl15 107.4(3) 3_776 . ?
O1 K2 Cl15 99.8(6) 3_766 . ?
O22 K2 Cl15 131.0(8) . . ?
Cl25 K2 Cl15 66.7(7) 3_776 . ?
O11 K2 Cl21 143.39(19) . 3_776 ?
O22 K2 Cl21 57.97(16) 3_776 3_776 ?
O1 K2 Cl21 91.33(17) 3_766 3_776 ?
O22 K2 Cl21 133.21(19) . 3_776 ?
O11 K2 Cl11 58.81(15) . . ?
O22 K2 Cl11 130.02(18) 3_776 . ?
O1 K2 Cl11 66.48(17) 3_766 . ?
O22 K2 Cl11 141.72(17) . . ?
Cl21 K2 Cl11 84.76(14) 3_776 . ?
O11 K2 Cl32 86.52(16) . 1_565 ?
O22 K2 Cl32 57.63(16) 3_776 1_565 ?
O1 K2 Cl32 164.43(16) 3_766 1_565 ?
O22 K2 Cl32 72.79(16) . 1_565 ?
Cl21 K2 Cl32 102.79(13) 3_776 1_565 ?
Cl11 K2 Cl32 107.85(12) . 1_565 ?
O11 K2 Cl32 125.19(16) . 3_766 ?
O22 K2 Cl32 72.64(16) 3_776 3_766 ?
O1 K2 Cl32 76.13(15) 3_766 3_766 ?
O22 K2 Cl32 56.68(15) . 3_766 ?
Cl21 K2 Cl32 84.68(16) 3_776 3_766 ?
Cl11 K2 Cl32 140.78(12) . 3_766 ?
Cl32 K2 Cl32 111.31(8) 1_565 3_766 ?
O11 K2 Cl22 114.36(17) . 3_776 ?
O22 K2 Cl22 53.20(17) 3_776 3_776 ?
O1 K2 Cl22 127.2(2) 3_766 3_776 ?
O22 K2 Cl22 129.14(19) . 3_776 ?
Cl21 K2 Cl22 46.99(17) 3_776 3_776 ?
Cl11 K2 Cl22 77.29(14) . 3_776 ?
Cl32 K2 Cl22 62.06(14) 1_565 3_776 ?
Cl32 K2 Cl22 119.82(11) 3_766 3_776 ?
C12 Cl11 K2 91.1(3) . . ?
C12 Cl15 K2 93.6(15) . . ?
C22 Cl21 K2 88.6(3) . 3_776 ?
C22 Cl22 K2 84.9(4) . 3_776 ?
C22 Cl25 K2 99.6(11) . 3_776 ?
C22 Cl29 K2 95.0(14) . 3_776 ?
C32 Cl32 K2 126.7(3) . 1_545 ?
C32 Cl32 K2 120.4(3) . 3_766 ?
K2 Cl32 K2 68.70(8) 1_545 3_766 ?
C52 Cl51 K1 106.8(4) . 3_666 ?
C52 Cl56 K1 92(2) . 3_666 ?
C62 Cl63 K1 110.6(4) . 3_666 ?
U1 O1 K2 141.9(3) . 3_766 ?
U1 O2 K1 132.4(3) . . ?
C11 O11 U1 92.3(5) . . ?
C11 O11 K2 132.9(5) . . ?
U1 O11 K2 127.7(2) . . ?
C11 O12 U1 93.2(5) . . ?
C21 O21 U1 162.5(6) . . ?
C21 O22 K2 132.6(6) . 3_776 ?
C21 O22 K2 129.2(5) . . ?
K2 O22 K2 96.2(2) 3_776 . ?
C31 O31 U1 135.0(5) . . ?
C31 O32 K1 126.6(6) . . ?
C41 O41 U1 136.5(5) . . ?
C41 O42 K1 137.3(6) . . ?
C51 O51 K1 133.5(6) . . ?
C51 O51 K1 135.9(6) . 3_666 ?
K1 O51 K1 83.55(18) . 3_666 ?
C51 O52 H52 111(10) . . ?
C61 O61 K1 136.6(7) . . ?
C61 O61 K1 142.6(7) . 3_666 ?
K1 O61 K1 80.09(18) . 3_666 ?
C61 O62 H62 113(10) . . ?
O12 C11 O11 122.7(7) . . ?
O12 C11 C12 119.3(7) . . ?
O11 C11 C12 118.0(7) . . ?
O12 C11 U1 61.3(4) . . ?
O11 C11 U1 61.4(4) . . ?
C12 C11 U1 179.3(6) . . ?
C11 C12 Cl15 121.2(16) . . ?
C11 C12 Cl16 111.6(18) . . ?
Cl15 C12 Cl16 108.1(11) . . ?
C11 C12 Cl12 112.0(6) . . ?
C11 C12 Cl11 108.2(6) . . ?
Cl12 C12 Cl11 111.3(5) . . ?
C11 C12 Cl14 101.6(16) . . ?
Cl15 C12 Cl14 106.6(11) . . ?
Cl16 C12 Cl14 106.6(11) . . ?
C11 C12 Cl13 107.7(6) . . ?
Cl12 C12 Cl13 109.4(5) . . ?
Cl11 C12 Cl13 108.1(5) . . ?
O22 C21 O21 128.0(8) . . ?
O22 C21 C22 118.1(7) . . ?
O21 C21 C22 113.9(7) . . ?
C21 C22 Cl25 122.3(11) . . ?
C21 C22 Cl23 115.8(6) . . ?
C21 C22 Cl22 110.2(6) . . ?
Cl23 C22 Cl22 116.3(6) . . ?
C21 C22 Cl24 113.8(14) . . ?
Cl25 C22 Cl24 108.8(11) . . ?
C21 C22 Cl28 111.4(11) . . ?
C21 C22 Cl29 118.2(15) . . ?
Cl28 C22 Cl29 106.6(10) . . ?
C21 C22 Cl27 108.7(11) . . ?
Cl28 C22 Cl27 106.3(10) . . ?
Cl29 C22 Cl27 104.9(10) . . ?
C21 C22 Cl26 100.6(10) . . ?
Cl25 C22 Cl26 104.6(9) . . ?
Cl24 C22 Cl26 104.3(9) . . ?
C21 C22 Cl21 102.5(6) . . ?
Cl23 C22 Cl21 106.3(5) . . ?
Cl22 C22 Cl21 103.8(5) . . ?
O32 C31 O31 126.9(9) . . ?
O32 C31 C32 118.8(8) . . ?
O31 C31 C32 114.3(8) . . ?
C31 C32 Cl31 110.4(6) . . ?
C31 C32 Cl32 113.0(6) . . ?
Cl31 C32 Cl32 109.1(5) . . ?
C31 C32 Cl33 105.7(6) . . ?
Cl31 C32 Cl33 110.2(5) . . ?
Cl32 C32 Cl33 108.4(5) . . ?
O42 C41 O41 128.9(8) . . ?
O42 C41 C42 116.0(7) . . ?
O41 C41 C42 115.2(7) . . ?
C41 C42 Cl43 113.0(6) . . ?
C41 C42 Cl41 108.9(6) . . ?
Cl43 C42 Cl41 108.7(5) . . ?
C41 C42 Cl42 107.3(6) . . ?
Cl43 C42 Cl42 109.1(5) . . ?
Cl41 C42 Cl42 109.8(5) . . ?
O51 C51 O52 126.2(9) . . ?
O51 C51 C52 122.3(8) . . ?
O52 C51 C52 111.5(8) . . ?
C51 C52 Cl55 124(2) . . ?
C51 C52 Cl56 108(2) . . ?
Cl55 C52 Cl56 107.7(12) . . ?
C51 C52 Cl51 110.8(6) . . ?
C51 C52 Cl54 102(2) . . ?
Cl55 C52 Cl54 107.7(12) . . ?
Cl56 C52 Cl54 106.8(12) . . ?
C51 C52 Cl53 108.3(7) . . ?
Cl51 C52 Cl53 108.7(6) . . ?
C51 C52 Cl52 111.0(7) . . ?
Cl51 C52 Cl52 109.0(6) . . ?
Cl53 C52 Cl52 109.0(5) . . ?
O61 C61 O62 127.2(10) . . ?
O61 C61 C62 121.2(10) . . ?
O62 C61 C62 111.6(8) . . ?
C61 C62 Cl66 116.7(14) . . ?
C61 C62 Cl64 108.7(14) . . ?
Cl66 C62 Cl64 110.0(11) . . ?
C61 C62 Cl65 103.8(14) . . ?
Cl66 C62 Cl65 109.6(11) . . ?
Cl64 C62 Cl65 107.6(10) . . ?
C61 C62 Cl61 110.7(7) . . ?
C61 C62 Cl63 112.1(6) . . ?
Cl61 C62 Cl63 108.8(6) . . ?
C61 C62 Cl62 110.2(7) . . ?
Cl61 C62 Cl62 107.4(6) . . ?
Cl63 C62 Cl62 107.6(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O21 U1 O1 K2 145.9(5) . . . 3_766 ?
O31 U1 O1 K2 -14.2(5) . . . 3_766 ?
O41 U1 O1 K2 63.0(5) . . . 3_766 ?
O11 U1 O1 K2 -135.6(5) . . . 3_766 ?
O12 U1 O1 K2 -83.9(5) . . . 3_766 ?
C11 U1 O1 K2 -109.3(5) . . . 3_766 ?
K1 U1 O1 K2 4.7(8) . . . 3_766 ?
O21 U1 O2 K1 -139.6(4) . . . . ?
O31 U1 O2 K1 20.5(4) . . . . ?
O41 U1 O2 K1 -56.7(4) . . . . ?
O11 U1 O2 K1 141.9(4) . . . . ?
O12 U1 O2 K1 90.2(4) . . . . ?
C11 U1 O2 K1 115.6(4) . . . . ?
K2 U1 O2 K1 8.5(8) 3_766 . . . ?
U1 O12 C11 O11 -0.8(9) . . . . ?
U1 O12 C11 C12 179.8(7) . . . . ?
U1 O11 C11 O12 0.8(9) . . . . ?
K2 O11 C11 O12 151.5(6) . . . . ?
U1 O11 C11 C12 -179.8(7) . . . . ?
K2 O11 C11 C12 -29.1(11) . . . . ?
K2 O11 C11 U1 150.6(7) . . . . ?
O12 C11 C12 Cl15 165.3(19) . . . . ?
O11 C11 C12 Cl15 -14(2) . . . . ?
O12 C11 C12 Cl16 36.2(19) . . . . ?
O11 C11 C12 Cl16 -143.1(17) . . . . ?
O12 C11 C12 Cl12 6.2(10) . . . . ?
O11 C11 C12 Cl12 -173.2(7) . . . . ?
O12 C11 C12 Cl11 -116.9(8) . . . . ?
O11 C11 C12 Cl11 63.7(9) . . . . ?
O12 C11 C12 Cl14 -77.0(18) . . . . ?
O11 C11 C12 Cl14 103.7(17) . . . . ?
O12 C11 C12 Cl13 126.5(8) . . . . ?
O11 C11 C12 Cl13 -52.9(9) . . . . ?
K2 Cl15 C12 C11 31.3(18) . . . . ?
K2 Cl15 C12 Cl16 161.8(19) . . . . ?
K2 Cl15 C12 Cl14 -84(2) . . . . ?
K2 Cl11 C12 C11 -51.5(5) . . . . ?
K2 Cl11 C12 Cl12 -175.0(4) . . . . ?
K2 Cl11 C12 Cl13 64.9(4) . . . . ?
K2 O22 C21 O21 156.4(8) 3_776 . . . ?
K2 O22 C21 O21 -3.6(15) . . . . ?
K2 O22 C21 C22 -24.6(13) 3_776 . . . ?
K2 O22 C21 C22 175.3(5) . . . . ?
U1 O21 C21 O22 1(3) . . . . ?
U1 O21 C21 C22 -177.9(19) . . . . ?
O22 C21 C22 Cl25 23.8(15) . . . . ?
O21 C21 C22 Cl25 -157.1(12) . . . . ?
O22 C21 C22 Cl23 -177.4(8) . . . . ?
O21 C21 C22 Cl23 1.7(11) . . . . ?
O22 C21 C22 Cl22 -42.7(11) . . . . ?
O21 C21 C22 Cl22 136.3(8) . . . . ?
O22 C21 C22 Cl24 157.9(12) . . . . ?
O21 C21 C22 Cl24 -23.0(14) . . . . ?
O22 C21 C22 Cl28 104.8(13) . . . . ?
O21 C21 C22 Cl28 -76.1(13) . . . . ?
O22 C21 C22 Cl29 -19.1(15) . . . . ?
O21 C21 C22 Cl29 160.0(12) . . . . ?
O22 C21 C22 Cl27 -138.4(12) . . . . ?
O21 C21 C22 Cl27 40.7(13) . . . . ?
O22 C21 C22 Cl26 -91.2(12) . . . . ?
O21 C21 C22 Cl26 87.9(11) . . . . ?
O22 C21 C22 Cl21 67.3(9) . . . . ?
O21 C21 C22 Cl21 -113.6(8) . . . . ?
K2 Cl25 C22 C21 -12.2(13) 3_776 . . . ?
K2 Cl25 C22 Cl24 -148.3(13) 3_776 . . . ?
K2 Cl25 C22 Cl26 100.8(12) 3_776 . . . ?
K2 Cl22 C22 C21 56.1(6) 3_776 . . . ?
K2 Cl22 C22 Cl23 -169.5(6) 3_776 . . . ?
K2 Cl22 C22 Cl21 -53.1(4) 3_776 . . . ?
K2 Cl29 C22 C21 35.8(12) 3_776 . . . ?
K2 Cl29 C22 Cl28 -90.5(14) 3_776 . . . ?
K2 Cl29 C22 Cl27 157.0(12) 3_776 . . . ?
K2 Cl21 C22 C21 -58.1(5) 3_776 . . . ?
K2 Cl21 C22 Cl23 179.9(4) 3_776 . . . ?
K2 Cl21 C22 Cl22 56.7(5) 3_776 . . . ?
K1 O32 C31 O31 12.6(14) . . . . ?
K1 O32 C31 C32 -169.5(6) . . . . ?
U1 O31 C31 O32 -61.2(14) . . . . ?
U1 O31 C31 C32 120.9(8) . . . . ?
O32 C31 C32 Cl31 37.0(11) . . . . ?
O31 C31 C32 Cl31 -144.9(7) . . . . ?
O32 C31 C32 Cl32 159.5(8) . . . . ?
O31 C31 C32 Cl32 -22.4(10) . . . . ?
O32 C31 C32 Cl33 -82.2(9) . . . . ?
O31 C31 C32 Cl33 95.9(8) . . . . ?
K2 Cl32 C32 C31 131.5(5) 1_545 . . . ?
K2 Cl32 C32 C31 46.6(7) 3_766 . . . ?
K2 Cl32 C32 Cl31 -105.3(5) 1_545 . . . ?
K2 Cl32 C32 Cl31 169.8(3) 3_766 . . . ?
K2 Cl32 C32 Cl33 14.7(6) 1_545 . . . ?
K2 Cl32 C32 Cl33 -70.2(5) 3_766 . . . ?
K1 O42 C41 O41 -9.6(15) . . . . ?
K1 O42 C41 C42 169.7(6) . . . . ?
U1 O41 C41 O42 8.2(14) . . . . ?
U1 O41 C41 C42 -171.2(5) . . . . ?
O42 C41 C42 Cl43 175.5(7) . . . . ?
O41 C41 C42 Cl43 -5.0(10) . . . . ?
O42 C41 C42 Cl41 54.7(9) . . . . ?
O41 C41 C42 Cl41 -125.9(7) . . . . ?
O42 C41 C42 Cl42 -64.1(9) . . . . ?
O41 C41 C42 Cl42 115.3(7) . . . . ?
K1 O51 C51 O52 -15.9(17) . . . . ?
K1 O51 C51 O52 -155.2(9) 3_666 . . . ?
K1 O51 C51 C52 163.5(6) . . . . ?
K1 O51 C51 C52 24.2(15) 3_666 . . . ?
O51 C51 C52 Cl55 173(2) . . . . ?
O52 C51 C52 Cl55 -8(3) . . . . ?
O51 C51 C52 Cl56 -61(2) . . . . ?
O52 C51 C52 Cl56 118(2) . . . . ?
O51 C51 C52 Cl51 8.9(13) . . . . ?
O52 C51 C52 Cl51 -171.7(9) . . . . ?
O51 C51 C52 Cl54 51(2) . . . . ?
O52 C51 C52 Cl54 -129(2) . . . . ?
O51 C51 C52 Cl53 -110.2(10) . . . . ?
O52 C51 C52 Cl53 69.2(10) . . . . ?
O51 C51 C52 Cl52 130.2(9) . . . . ?
O52 C51 C52 Cl52 -50.4(11) . . . . ?
K1 Cl56 C52 C51 49.8(16) 3_666 . . . ?
K1 Cl56 C52 Cl55 -175(2) 3_666 . . . ?
K1 Cl56 C52 Cl54 -60(2) 3_666 . . . ?
K1 Cl51 C52 C51 -25.6(8) 3_666 . . . ?
K1 Cl51 C52 Cl53 93.3(5) 3_666 . . . ?
K1 Cl51 C52 Cl52 -148.0(5) 3_666 . . . ?
K1 O61 C61 O62 4.5(19) . . . . ?
K1 O61 C61 O62 170.4(9) 3_666 . . . ?
K1 O61 C61 C62 -175.7(6) . . . . ?
K1 O61 C61 C62 -9.8(18) 3_666 . . . ?
O61 C61 C62 Cl66 179.6(14) . . . . ?
O62 C61 C62 Cl66 -0.5(16) . . . . ?
O61 C61 C62 Cl64 -55.3(16) . . . . ?
O62 C61 C62 Cl64 124.5(14) . . . . ?
O61 C61 C62 Cl65 59.0(15) . . . . ?
O62 C61 C62 Cl65 -121.2(14) . . . . ?
O61 C61 C62 Cl61 124.6(10) . . . . ?
O62 C61 C62 Cl61 -55.6(11) . . . . ?
O61 C61 C62 Cl63 2.9(13) . . . . ?
O62 C61 C62 Cl63 -177.3(9) . . . . ?
O61 C61 C62 Cl62 -116.8(10) . . . . ?
O62 C61 C62 Cl62 63.0(11) . . . . ?
K1 Cl63 C62 C61 1.9(7) 3_666 . . . ?
K1 Cl63 C62 Cl61 -120.9(5) 3_666 . . . ?
K1 Cl63 C62 Cl62 123.1(4) 3_666 . . . ?

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
_geom_hbond_publ_flag
O52 H52 O42 0.82(2) 1.84(4) 2.644(10) 167(18) . yes
O62 H62 O32 0.82(2) 1.82(4) 2.640(11) 171(18) . yes

_refine_diff_density_max         2.166
_refine_diff_density_min         -1.972
_refine_diff_density_rms         0.160



####################################################################### 
# 
# 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_RbUAc
_database_code_depnum_ccdc_archive 'CCDC 1956981'
loop_
_audit_author_name
_audit_author_address
'Mikhail S. Grigoriev'
;Russian academy of sciences A N Frumkin Institute of Physical Chemistry and Electrochemistry
Russia
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H7 Cl21 O19 Rb4 U'
_chemical_formula_weight         1803.56

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rb Rb -0.9393 2.9676 '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           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   14.2936(5)
_cell_length_b                   22.6214(7)
_cell_length_c                   15.2106(6)
_cell_angle_alpha                90
_cell_angle_beta                 98.918(2)
_cell_angle_gamma                90
_cell_volume                     4858.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9895
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      30.06

_exptl_crystal_description       fragment
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.466
_exptl_crystal_F_000             3360
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    8.539
_shelx_estimated_absorpt_T_min   0.280
_shelx_estimated_absorpt_T_max   0.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.319
_exptl_absorpt_correction_T_max  0.482
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            70140
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.0638
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         4.101
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             14067
_reflns_number_gt                10630
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 The structure is pseudo-C-centered. The average intensity of 
 reflections, forbiden by C-centering, is 33% of the intensity of 
 other reflections. Positions of water molecules and of one 
 trichloroacetate anion are in contradiction with C-centering.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0229P)²+3.1388P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14067
_refine_ls_number_parameters     541
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0572
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0681
_refine_ls_wR_factor_gt          0.0621
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.003
_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 0.49967(2) 0.44571(2) 0.75806(2) 0.00702(3) Uani 1 1 d . . . . .
Rb1 Rb 0.58372(3) 0.34320(2) 0.56222(2) 0.01532(8) Uani 1 1 d . . . . .
Rb2 Rb 0.41452(3) 0.34656(2) 0.96139(2) 0.01426(8) Uani 1 1 d . . . . .
Rb3 Rb 0.29723(3) 0.52432(2) 0.56412(3) 0.02093(9) Uani 1 1 d . . . . .
Rb4 Rb 0.71389(3) 0.51730(2) 0.94137(3) 0.01947(9) Uani 1 1 d . . . . .
Cl11 Cl 0.86877(7) 0.51020(5) 0.62701(7) 0.0252(2) Uani 1 1 d . . . . .
Cl12 Cl 0.87238(7) 0.46484(4) 0.80412(7) 0.0209(2) Uani 1 1 d . . . . .
Cl13 Cl 0.78841(8) 0.57912(4) 0.75452(8) 0.0242(2) Uani 1 1 d . . . . .
Cl21 Cl 0.75121(8) 0.24538(5) 0.90352(7) 0.0288(3) Uani 1 1 d . . . . .
Cl22 Cl 0.62462(8) 0.22143(4) 0.74065(8) 0.0287(3) Uani 1 1 d . . . . .
Cl23 Cl 0.77628(7) 0.30501(5) 0.74133(7) 0.0250(2) Uani 1 1 d . . . . .
Cl31 Cl 0.24362(8) 0.24214(5) 0.62657(7) 0.0278(2) Uani 1 1 d . . . . .
Cl32 Cl 0.21964(7) 0.30783(4) 0.78363(7) 0.0229(2) Uani 1 1 d . . . . .
Cl33 Cl 0.37169(8) 0.22312(4) 0.78949(7) 0.0246(2) Uani 1 1 d . . . . .
Cl41 Cl 0.11969(7) 0.49318(5) 0.87027(8) 0.0281(2) Uani 1 1 d . . . . .
Cl42 Cl 0.13196(7) 0.46562(4) 0.68880(7) 0.0231(2) Uani 1 1 d . . . . .
Cl43 Cl 0.20116(8) 0.57784(4) 0.76324(7) 0.0228(2) Uani 1 1 d . . . . .
Cl51 Cl 0.49587(9) 0.71051(4) 0.82933(7) 0.0292(3) Uani 1 1 d . . . . .
Cl52 Cl 0.58482(8) 0.67127(4) 0.68311(8) 0.0267(2) Uani 1 1 d . . . . .
Cl53 Cl 0.38419(7) 0.65678(4) 0.67786(7) 0.0181(2) Uani 1 1 d . . . . .
Cl61 Cl 0.53488(8) 0.08514(4) 0.53148(8) 0.0253(2) Uani 1 1 d . . . . .
Cl62 Cl 0.51549(8) 0.15952(5) 0.37420(7) 0.0260(2) Uani 1 1 d . . . . .
Cl63 Cl 0.47519(7) 0.20537(4) 0.54103(7) 0.0233(2) Uani 1 1 d . . . . .
Cl71 Cl 0.94362(7) 0.41407(4) 0.45988(7) 0.0233(2) Uani 1 1 d . . . . .
Cl72 Cl 0.96218(8) 0.36047(4) 0.63457(7) 0.0219(2) Uani 1 1 d . . . . .
Cl73 Cl 1.02101(7) 0.29742(4) 0.48689(7) 0.0206(2) Uani 1 1 d . . . . .
O1 O 0.52392(18) 0.44996(10) 0.87578(16) 0.0111(5) Uani 1 1 d . . . . .
O2 O 0.47565(18) 0.44282(10) 0.64060(16) 0.0109(5) Uani 1 1 d . . . . .
O11 O 0.65874(17) 0.47689(10) 0.75646(17) 0.0124(5) Uani 1 1 d . . . . .
O12 O 0.68699(19) 0.45309(11) 0.61930(18) 0.0179(6) Uani 1 1 d . . . . .
O21 O 0.59574(18) 0.35926(10) 0.75822(17) 0.0134(5) Uani 1 1 d . . . . .
O22 O 0.59388(19) 0.32422(11) 0.89633(18) 0.0163(6) Uani 1 1 d . . . . .
O31 O 0.40162(18) 0.35993(10) 0.76283(17) 0.0134(5) Uani 1 1 d . . . . .
O32 O 0.3996(2) 0.32152(11) 0.62608(18) 0.0193(6) Uani 1 1 d . . . . .
O41 O 0.34079(18) 0.47957(11) 0.75126(18) 0.0141(6) Uani 1 1 d . . . . .
O42 O 0.30981(19) 0.45103(11) 0.88501(18) 0.0164(6) Uani 1 1 d . . . . .
O51 O 0.49769(18) 0.55103(10) 0.73599(17) 0.0143(5) Uani 1 1 d . . . . .
O52 O 0.5538(2) 0.59027(11) 0.86899(18) 0.0201(6) Uani 1 1 d . . . . .
O61 O 0.66534(19) 0.23263(11) 0.50678(18) 0.0159(6) Uani 1 1 d . . . . .
O62 O 0.7174(2) 0.13937(11) 0.51985(19) 0.0203(6) Uani 1 1 d . . . . .
O71 O 0.76764(19) 0.35659(11) 0.48645(19) 0.0174(6) Uani 1 1 d . . . . .
O72 O 0.82930(19) 0.26606(10) 0.51181(18) 0.0143(6) Uani 1 1 d . . . . .
H72 H 0.756(3) 0.2518(17) 0.513(3) 0.017 Uiso 1 1 d . U . . .
O1W O 0.5049(2) 0.44195(13) 0.4550(2) 0.0264(7) Uani 1 1 d D . . . .
H1A H 0.503(3) 0.439(2) 0.3992(14) 0.040 Uiso 1 1 d D U . . .
H1B H 0.451(2) 0.430(2) 0.464(3) 0.040 Uiso 1 1 d D U . . .
O2W O 0.3014(4) 0.40372(15) 0.5008(3) 0.0742(16) Uani 1 1 d . . . . .
H2A H 0.322540 0.372780 0.529570 0.111 Uiso 1 1 d . U . . .
H2B H 0.246510 0.394608 0.472569 0.111 Uiso 1 1 d . U . . .
O3W O 0.7306(4) 0.39994(17) 1.0060(3) 0.0837(18) Uani 1 1 d . . . . .
H3A H 0.677540 0.396564 1.027771 0.126 Uiso 1 1 d . U . . .
H3B H 0.724180 0.376884 0.960990 0.126 Uiso 1 1 d . U . . .
C11 C 0.7067(3) 0.47546(14) 0.6922(2) 0.0109(7) Uani 1 1 d . . . . .
C12 C 0.8049(3) 0.50661(16) 0.7174(3) 0.0136(8) Uani 1 1 d . . . . .
C21 C 0.6214(3) 0.32493(15) 0.8236(2) 0.0119(7) Uani 1 1 d . . . . .
C22 C 0.6922(3) 0.27651(15) 0.8041(3) 0.0138(8) Uani 1 1 d . . . . .
C31 C 0.3750(3) 0.32438(14) 0.6996(2) 0.0119(7) Uani 1 1 d . . . . .
C32 C 0.3028(3) 0.27674(15) 0.7228(2) 0.0133(8) Uani 1 1 d . . . . .
C41 C 0.2901(3) 0.47422(15) 0.8124(3) 0.0122(7) Uani 1 1 d . . . . .
C42 C 0.1897(3) 0.50145(15) 0.7860(3) 0.0137(8) Uani 1 1 d . . . . .
C51 C 0.5176(3) 0.59282(15) 0.7905(3) 0.0122(7) Uani 1 1 d . . . . .
C52 C 0.4951(3) 0.65495(15) 0.7474(3) 0.0155(8) Uani 1 1 d . . . . .
C61 C 0.6556(3) 0.17641(16) 0.5100(2) 0.0131(7) Uani 1 1 d . . . . .
C62 C 0.5491(3) 0.15750(16) 0.4911(3) 0.0161(8) Uani 1 1 d . . . . .
C71 C 0.8334(3) 0.32211(15) 0.5020(2) 0.0119(7) Uani 1 1 d . . . . .
C72 C 0.9371(3) 0.34699(15) 0.5189(3) 0.0137(8) Uani 1 1 d . . . . .


_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 O2 1.768(2) . ?
U1 O1 1.773(2) . ?
U1 O41 2.384(3) . ?
U1 O11 2.384(2) . ?
U1 O21 2.389(2) . ?
U1 O31 2.401(2) . ?
U1 O51 2.406(2) . ?
U1 Rb1 4.0994(4) . ?
U1 Rb4 4.1383(4) . ?
U1 Rb2 4.1527(4) . ?
U1 Rb3 4.1941(4) . ?
Rb1 O1W 2.889(3) . ?
Rb1 O61 2.938(3) . ?
Rb1 O12 2.952(3) . ?
Rb1 O21 2.982(3) . ?
Rb1 O32 2.983(3) . ?
Rb1 O71 3.045(3) . ?
Rb1 O2 3.075(2) . ?
Rb1 Cl63 3.4752(10) . ?
Rb1 Cl23 3.6632(11) . ?
Rb1 Cl53 3.7504(11) 3_666 ?
Rb1 Cl22 3.8476(12) . ?
Rb1 Rb3 4.0723(5) 3_666 ?
Rb1 H72 3.39(4) . ?
Rb1 H1B 2.97(5) . ?
Rb2 O52 2.923(3) 3_667 ?
Rb2 O22 2.932(3) . ?
Rb2 O42 2.939(2) . ?
Rb2 O72 2.975(2) 4_566 ?
Rb2 O31 3.012(3) . ?
Rb2 O62 3.099(3) 4_566 ?
Rb2 O1 3.201(2) . ?
Rb2 Cl51 3.4895(11) 3_667 ?
Rb2 Cl73 3.5905(10) 4_566 ?
Rb2 Cl32 3.6745(11) . ?
Rb2 Cl33 3.8095(11) . ?
Rb2 Rb4 3.9853(5) 3_667 ?
Rb3 O12 2.879(3) 3_666 ?
Rb3 O2W 2.897(4) . ?
Rb3 O71 2.913(3) 3_666 ?
Rb3 O1W 2.986(3) 3_666 ?
Rb3 O41 2.994(3) . ?
Rb3 O2 3.215(2) . ?
Rb3 Cl42 3.5113(12) . ?
Rb3 Cl11 3.5429(12) 3_666 ?
Rb3 Cl53 3.5848(10) . ?
Rb3 O51 3.618(3) . ?
Rb3 Cl71 3.6794(11) 3_666 ?
Rb3 Cl43 3.7168(12) . ?
Rb3 H2B 3.2805(4) . ?
Rb4 O42 2.807(3) 3_667 ?
Rb4 O3W 2.828(4) . ?
Rb4 O52 2.897(3) . ?
Rb4 O11 2.946(3) . ?
Rb4 O62 2.959(3) 2_656 ?
Rb4 O1 3.138(2) . ?
Rb4 Cl41 3.4366(12) 3_667 ?
Rb4 Cl13 3.4794(12) . ?
Rb4 Cl12 3.5164(12) . ?
Rb4 Cl61 3.8679(12) 2_656 ?
Rb4 H3A 3.1094(4) . ?
Rb4 H3B 3.1917(4) . ?
Cl11 C12 1.766(4) . ?
Cl12 C12 1.780(4) . ?
Cl13 C12 1.762(4) . ?
Cl21 C22 1.761(4) . ?
Cl22 C22 1.768(4) . ?
Cl23 C22 1.769(4) . ?
Cl31 C32 1.757(4) . ?
Cl32 C32 1.763(4) . ?
Cl33 C32 1.778(4) . ?
Cl41 C42 1.754(4) . ?
Cl42 C42 1.774(4) . ?
Cl43 C42 1.775(4) . ?
Cl51 C52 1.768(4) . ?
Cl52 C52 1.768(4) . ?
Cl53 C52 1.765(4) . ?
Cl61 C62 1.771(4) . ?
Cl62 C62 1.769(4) . ?
Cl63 C62 1.765(4) . ?
Cl71 C72 1.773(3) . ?
Cl72 C72 1.766(4) . ?
Cl73 C72 1.765(4) . ?
O11 C11 1.278(4) . ?
O12 C11 1.212(4) . ?
O21 C21 1.270(4) . ?
O22 C21 1.231(4) . ?
O31 C31 1.266(4) . ?
O32 C31 1.225(4) . ?
O41 C41 1.271(4) . ?
O42 C41 1.216(4) . ?
O51 C51 1.260(4) . ?
O52 C51 1.228(4) . ?
O61 C61 1.281(4) . ?
O61 H72 1.36(4) . ?
O62 C61 1.210(4) . ?
O71 C71 1.216(4) . ?
O72 C71 1.279(4) . ?
O72 H72 1.10(4) . ?
O1W H1A 0.849(18) . ?
O1W H1B 0.841(18) . ?
O2W H2A 0.855(3) . ?
O2W H2B 0.859(4) . ?
O3W H3A 0.876(6) . ?
O3W H3B 0.854(4) . ?
C11 C12 1.564(5) . ?
C21 C22 1.550(5) . ?
C31 C32 1.570(5) . ?
C41 C42 1.555(5) . ?
C51 C52 1.562(5) . ?
C61 C62 1.565(5) . ?
C71 C72 1.570(5) . ?

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
O2 U1 O1 179.01(10) . . ?
O2 U1 O41 86.19(10) . . ?
O1 U1 O41 93.57(10) . . ?
O2 U1 O11 92.10(10) . . ?
O1 U1 O11 87.53(10) . . ?
O41 U1 O11 143.92(8) . . ?
O2 U1 O21 89.56(10) . . ?
O1 U1 O21 91.20(10) . . ?
O41 U1 O21 143.76(9) . . ?
O11 U1 O21 72.14(8) . . ?
O2 U1 O31 88.73(10) . . ?
O1 U1 O31 92.12(10) . . ?
O41 U1 O31 72.81(9) . . ?
O11 U1 O31 143.25(8) . . ?
O21 U1 O31 71.13(9) . . ?
O2 U1 O51 84.22(9) . . ?
O1 U1 O51 94.79(9) . . ?
O41 U1 O51 71.65(9) . . ?
O11 U1 O51 72.32(9) . . ?
O21 U1 O51 143.62(9) . . ?
O31 U1 O51 144.12(9) . . ?
O2 U1 Rb1 43.73(8) . . ?
O1 U1 Rb1 136.98(8) . . ?
O41 U1 Rb1 122.33(6) . . ?
O11 U1 Rb1 76.85(6) . . ?
O21 U1 Rb1 45.94(6) . . ?
O31 U1 Rb1 78.64(6) . . ?
O51 U1 Rb1 117.21(6) . . ?
O2 U1 Rb4 134.67(8) . . ?
O1 U1 Rb4 44.76(8) . . ?
O41 U1 Rb4 120.26(6) . . ?
O11 U1 Rb4 44.27(6) . . ?
O21 U1 Rb4 87.39(6) . . ?
O31 U1 Rb4 132.08(6) . . ?
O51 U1 Rb4 72.42(6) . . ?
Rb1 U1 Rb4 116.192(9) . . ?
O2 U1 Rb2 134.38(8) . . ?
O1 U1 Rb2 46.46(8) . . ?
O41 U1 Rb2 79.55(6) . . ?
O11 U1 Rb2 123.88(6) . . ?
O21 U1 Rb2 77.99(6) . . ?
O31 U1 Rb2 45.67(6) . . ?
O51 U1 Rb2 129.83(6) . . ?
Rb1 U1 Rb2 112.854(8) . . ?
Rb4 U1 Rb2 88.927(8) . . ?
O2 U1 Rb3 45.57(8) . . ?
O1 U1 Rb3 133.87(8) . . ?
O41 U1 Rb3 44.31(6) . . ?
O11 U1 Rb3 114.99(6) . . ?
O21 U1 Rb3 132.96(6) . . ?
O31 U1 Rb3 91.24(6) . . ?
O51 U1 Rb3 59.34(6) . . ?
Rb1 U1 Rb3 88.663(9) . . ?
Rb4 U1 Rb3 131.739(8) . . ?
Rb2 U1 Rb3 120.195(9) . . ?
O1W Rb1 O61 129.31(8) . . ?
O1W Rb1 O12 69.41(8) . . ?
O61 Rb1 O12 126.77(8) . . ?
O1W Rb1 O21 115.29(7) . . ?
O61 Rb1 O21 115.26(7) . . ?
O12 Rb1 O21 69.80(7) . . ?
O1W Rb1 O32 91.41(9) . . ?
O61 Rb1 O32 111.28(7) . . ?
O12 Rb1 O32 117.95(7) . . ?
O21 Rb1 O32 67.14(7) . . ?
O1W Rb1 O71 89.61(8) . . ?
O61 Rb1 O71 64.63(7) . . ?
O12 Rb1 O71 66.79(7) . . ?
O21 Rb1 O71 116.55(7) . . ?
O32 Rb1 O71 175.19(7) . . ?
O1W Rb1 O2 58.47(8) . . ?
O61 Rb1 O2 168.73(7) . . ?
O12 Rb1 O2 61.78(7) . . ?
O21 Rb1 O2 58.51(6) . . ?
O32 Rb1 O2 58.19(7) . . ?
O71 Rb1 O2 126.08(7) . . ?
O1W Rb1 Cl63 120.80(7) . . ?
O61 Rb1 Cl63 53.20(6) . . ?
O12 Rb1 Cl63 168.08(6) . . ?
O21 Rb1 Cl63 99.08(5) . . ?
O32 Rb1 Cl63 58.61(5) . . ?
O71 Rb1 Cl63 116.96(5) . . ?
O2 Rb1 Cl63 116.72(5) . . ?
O1W Rb1 Cl23 141.65(7) . . ?
O61 Rb1 Cl23 74.14(6) . . ?
O12 Rb1 Cl23 72.31(6) . . ?
O21 Rb1 Cl23 50.58(5) . . ?
O32 Rb1 Cl23 108.54(6) . . ?
O71 Rb1 Cl23 73.24(5) . . ?
O2 Rb1 Cl23 104.43(5) . . ?
Cl63 Rb1 Cl23 97.50(3) . . ?
O1W Rb1 Cl53 63.00(6) . 3_666 ?
O61 Rb1 Cl53 66.84(6) . 3_666 ?
O12 Rb1 Cl53 98.93(6) . 3_666 ?
O21 Rb1 Cl53 167.63(5) . 3_666 ?
O32 Rb1 Cl53 124.35(6) . 3_666 ?
O71 Rb1 Cl53 52.29(5) . 3_666 ?
O2 Rb1 Cl53 121.47(5) . 3_666 ?
Cl63 Rb1 Cl53 91.72(2) . 3_666 ?
Cl23 Rb1 Cl53 122.21(2) . 3_666 ?
O1W Rb1 Cl22 162.74(7) . . ?
O61 Rb1 Cl22 64.49(6) . . ?
O12 Rb1 Cl22 112.40(6) . . ?
O21 Rb1 Cl22 53.35(5) . . ?
O32 Rb1 Cl22 72.41(6) . . ?
O71 Rb1 Cl22 107.01(5) . . ?
O2 Rb1 Cl22 106.36(5) . . ?
Cl63 Rb1 Cl22 55.94(2) . . ?
Cl23 Rb1 Cl22 44.93(2) . . ?
Cl53 Rb1 Cl22 131.21(2) 3_666 . ?
O1W Rb1 Rb3 47.11(7) . 3_666 ?
O61 Rb1 Rb3 106.11(5) . 3_666 ?
O12 Rb1 Rb3 44.98(5) . 3_666 ?
O21 Rb1 Rb3 114.75(5) . 3_666 ?
O32 Rb1 Rb3 136.78(5) . 3_666 ?
O71 Rb1 Rb3 45.55(5) . 3_666 ?
O2 Rb1 Rb3 85.14(5) . 3_666 ?
Cl63 Rb1 Rb3 146.07(2) . 3_666 ?
Cl23 Rb1 Rb3 101.76(2) . 3_666 ?
Cl53 Rb1 Rb3 54.362(16) 3_666 3_666 ?
Cl22 Rb1 Rb3 146.18(2) . 3_666 ?
O1W Rb1 H72 125.4(7) . . ?
O61 Rb1 H72 23.4(7) . . ?
O12 Rb1 H72 103.4(7) . . ?
O21 Rb1 H72 111.4(7) . . ?
O32 Rb1 H72 132.8(7) . . ?
O71 Rb1 H72 43.7(7) . . ?
O2 Rb1 H72 163.6(7) . . ?
Cl63 Rb1 H72 76.2(7) . . ?
Cl23 Rb1 H72 62.2(7) . . ?
Cl53 Rb1 H72 65.2(7) 3_666 . ?
Cl22 Rb1 H72 71.5(7) . . ?
Rb3 Rb1 H72 88.5(7) 3_666 . ?
O1W Rb1 H1B 16.5(4) . . ?
O61 Rb1 H1B 132.1(9) . . ?
O12 Rb1 H1B 80.8(7) . . ?
O21 Rb1 H1B 110.9(8) . . ?
O32 Rb1 H1B 75.4(4) . . ?
O71 Rb1 H1B 105.3(4) . . ?
O2 Rb1 H1B 52.4(8) . . ?
Cl63 Rb1 H1B 107.9(7) . . ?
Cl23 Rb1 H1B 151.4(9) . . ?
Cl53 Rb1 H1B 71.0(7) 3_666 . ?
Cl22 Rb1 H1B 147.7(4) . . ?
Rb3 Rb1 H1B 63.6(4) 3_666 . ?
H72 Rb1 H1B 136.2(10) . . ?
O52 Rb2 O22 111.00(8) 3_667 . ?
O52 Rb2 O42 87.45(7) 3_667 . ?
O22 Rb2 O42 115.06(7) . . ?
O52 Rb2 O72 101.81(8) 3_667 4_566 ?
O22 Rb2 O72 110.73(7) . 4_566 ?
O42 Rb2 O72 125.93(8) . 4_566 ?
O52 Rb2 O31 144.39(7) 3_667 . ?
O22 Rb2 O31 66.40(7) . . ?
O42 Rb2 O31 64.83(7) . . ?
O72 Rb2 O31 112.37(7) 4_566 . ?
O52 Rb2 O62 73.72(8) 3_667 4_566 ?
O22 Rb2 O62 174.86(7) . 4_566 ?
O42 Rb2 O62 66.48(7) . 4_566 ?
O72 Rb2 O62 65.63(7) 4_566 4_566 ?
O31 Rb2 O62 111.12(7) . 4_566 ?
O52 Rb2 O1 89.04(7) 3_667 . ?
O22 Rb2 O1 58.71(7) . . ?
O42 Rb2 O1 60.16(7) . . ?
O72 Rb2 O1 167.44(7) 4_566 . ?
O31 Rb2 O1 58.44(6) . . ?
O62 Rb2 O1 124.39(7) 4_566 . ?
O52 Rb2 Cl51 52.47(5) 3_667 3_667 ?
O22 Rb2 Cl51 91.58(6) . 3_667 ?
O42 Rb2 Cl51 138.64(6) . 3_667 ?
O72 Rb2 Cl51 63.58(5) 4_566 3_667 ?
O31 Rb2 Cl51 155.30(5) . 3_667 ?
O62 Rb2 Cl51 89.87(6) 4_566 3_667 ?
O1 Rb2 Cl51 120.54(5) . 3_667 ?
O52 Rb2 Cl73 110.07(5) 3_667 4_566 ?
O22 Rb2 Cl73 60.12(5) . 4_566 ?
O42 Rb2 Cl73 162.48(6) . 4_566 ?
O72 Rb2 Cl73 51.62(5) 4_566 4_566 ?
O31 Rb2 Cl73 99.11(5) . 4_566 ?
O62 Rb2 Cl73 116.82(5) 4_566 4_566 ?
O1 Rb2 Cl73 118.76(5) . 4_566 ?
Cl51 Rb2 Cl73 58.42(2) 3_667 4_566 ?
O52 Rb2 Cl32 139.66(6) 3_667 . ?
O22 Rb2 Cl32 108.26(6) . . ?
O42 Rb2 Cl32 67.62(6) . . ?
O72 Rb2 Cl32 72.04(5) 4_566 . ?
O31 Rb2 Cl32 50.55(5) . . ?
O62 Rb2 Cl32 67.45(6) 4_566 . ?
O1 Rb2 Cl32 103.73(5) . . ?
Cl51 Rb2 Cl32 135.42(3) 3_667 . ?
Cl73 Rb2 Cl32 97.10(2) 4_566 . ?
O52 Rb2 Cl33 161.94(5) 3_667 . ?
O22 Rb2 Cl33 72.41(5) . . ?
O42 Rb2 Cl33 107.48(6) . . ?
O72 Rb2 Cl33 61.36(5) 4_566 . ?
O31 Rb2 Cl33 53.64(5) . . ?
O62 Rb2 Cl33 102.46(5) 4_566 . ?
O1 Rb2 Cl33 107.04(5) . . ?
Cl51 Rb2 Cl33 110.62(2) 3_667 . ?
Cl73 Rb2 Cl33 55.22(2) 4_566 . ?
Cl32 Rb2 Cl33 45.36(2) . . ?
O52 Rb2 Rb4 46.51(5) 3_667 3_667 ?
O22 Rb2 Rb4 137.36(5) . 3_667 ?
O42 Rb2 Rb4 44.74(5) . 3_667 ?
O72 Rb2 Rb4 109.60(5) 4_566 3_667 ?
O31 Rb2 Rb4 109.54(5) . 3_667 ?
O62 Rb2 Rb4 47.37(5) 4_566 3_667 ?
O1 Rb2 Rb4 82.44(4) . 3_667 ?
Cl51 Rb2 Rb4 94.15(2) 3_667 3_667 ?
Cl73 Rb2 Rb4 150.78(2) 4_566 3_667 ?
Cl32 Rb2 Rb4 96.727(18) . 3_667 ?
Cl33 Rb2 Rb4 141.90(2) . 3_667 ?
O12 Rb3 O2W 80.57(10) 3_666 . ?
O12 Rb3 O71 69.49(8) 3_666 3_666 ?
O2W Rb3 O71 143.63(9) . 3_666 ?
O12 Rb3 O1W 69.07(8) 3_666 3_666 ?
O2W Rb3 O1W 98.02(12) . 3_666 ?
O71 Rb3 O1W 90.31(8) 3_666 3_666 ?
O12 Rb3 O41 160.94(8) 3_666 . ?
O2W Rb3 O41 89.19(9) . . ?
O71 Rb3 O41 125.05(7) 3_666 . ?
O1W Rb3 O41 96.80(8) 3_666 . ?
O12 Rb3 O2 105.99(7) 3_666 . ?
O2W Rb3 O2 61.59(9) . . ?
O71 Rb3 O2 145.89(7) 3_666 . ?
O1W Rb3 O2 58.11(7) 3_666 . ?
O41 Rb3 O2 54.95(7) . . ?
O12 Rb3 Cl42 138.66(6) 3_666 . ?
O2W Rb3 Cl42 82.75(11) . . ?
O71 Rb3 Cl42 106.20(6) 3_666 . ?
O1W Rb3 Cl42 151.13(6) 3_666 . ?
O41 Rb3 Cl42 54.33(5) . . ?
O2 Rb3 Cl42 98.63(5) . . ?
O12 Rb3 Cl11 52.21(6) 3_666 3_666 ?
O2W Rb3 Cl11 64.24(8) . 3_666 ?
O71 Rb3 Cl11 80.90(6) 3_666 3_666 ?
O1W Rb3 Cl11 120.02(6) 3_666 3_666 ?
O41 Rb3 Cl11 136.03(5) . 3_666 ?
O2 Rb3 Cl11 124.29(5) . 3_666 ?
Cl42 Rb3 Cl11 86.49(3) . 3_666 ?
O12 Rb3 Cl53 104.23(5) 3_666 . ?
O2W Rb3 Cl53 157.54(9) . . ?
O71 Rb3 Cl53 55.03(6) 3_666 . ?
O1W Rb3 Cl53 64.57(6) 3_666 . ?
O41 Rb3 Cl53 79.53(5) . . ?
O2 Rb3 Cl53 96.22(5) . . ?
Cl42 Rb3 Cl53 105.51(3) . . ?
Cl11 Rb3 Cl53 135.91(3) 3_666 . ?
O12 Rb3 O51 119.89(7) 3_666 . ?
O2W Rb3 O51 110.04(9) . . ?
O71 Rb3 O51 102.73(7) 3_666 . ?
O1W Rb3 O51 51.08(7) 3_666 . ?
O41 Rb3 O51 49.06(6) . . ?
O2 Rb3 O51 48.65(6) . . ?
Cl42 Rb3 O51 101.34(5) . . ?
Cl11 Rb3 O51 169.88(5) 3_666 . ?
Cl53 Rb3 O51 48.32(4) . . ?
O12 Rb3 Cl71 92.82(6) 3_666 3_666 ?
O2W Rb3 Cl71 113.02(10) . 3_666 ?
O71 Rb3 Cl71 50.87(6) 3_666 3_666 ?
O1W Rb3 Cl71 141.18(6) 3_666 3_666 ?
O41 Rb3 Cl71 106.01(5) . 3_666 ?
O2 Rb3 Cl71 158.53(5) . 3_666 ?
Cl42 Rb3 Cl71 59.96(2) . 3_666 ?
Cl11 Rb3 Cl71 60.32(3) 3_666 3_666 ?
Cl53 Rb3 Cl71 88.87(2) . 3_666 ?
O51 Rb3 Cl71 129.23(4) . 3_666 ?
O12 Rb3 Cl43 145.70(6) 3_666 . ?
O2W Rb3 Cl43 127.38(11) . . ?
O71 Rb3 Cl43 76.77(6) 3_666 . ?
O1W Rb3 Cl43 118.11(6) 3_666 . ?
O41 Rb3 Cl43 51.98(5) . . ?
O2 Rb3 Cl43 105.34(5) . . ?
Cl42 Rb3 Cl43 47.05(2) . . ?
Cl11 Rb3 Cl43 117.09(3) 3_666 . ?
Cl53 Rb3 Cl43 58.58(2) . . ?
O51 Rb3 Cl43 73.02(5) . . ?
Cl71 Rb3 Cl43 59.95(2) 3_666 . ?
O12 Rb3 H2B 78.04(5) 3_666 . ?
O2W Rb3 H2B 14.33(9) . . ?
O71 Rb3 H2B 132.43(6) 3_666 . ?
O1W Rb3 H2B 109.73(6) 3_666 . ?
O41 Rb3 H2B 95.79(5) . . ?
O2 Rb3 H2B 75.61(4) . . ?
Cl42 Rb3 H2B 76.590(18) . . ?
Cl11 Rb3 H2B 51.591(19) 3_666 . ?
Cl53 Rb3 H2B 171.82(2) . . ?
O51 Rb3 H2B 123.67(4) . . ?
Cl71 Rb3 H2B 98.910(19) 3_666 . ?
Cl43 Rb3 H2B 123.506(19) . . ?
O42 Rb4 O3W 85.91(12) 3_667 . ?
O42 Rb4 O52 90.50(8) 3_667 . ?
O3W Rb4 O52 133.32(12) . . ?
O42 Rb4 O11 157.49(8) 3_667 . ?
O3W Rb4 O11 92.07(10) . . ?
O52 Rb4 O11 74.65(7) . . ?
O42 Rb4 O62 70.06(8) 3_667 2_656 ?
O3W Rb4 O62 143.05(10) . 2_656 ?
O52 Rb4 O62 76.24(8) . 2_656 ?
O11 Rb4 O62 120.75(7) . 2_656 ?
O42 Rb4 O1 101.44(7) 3_667 . ?
O3W Rb4 O1 71.15(10) . . ?
O52 Rb4 O1 64.04(7) . . ?
O11 Rb4 O1 57.02(7) . . ?
O62 Rb4 O1 139.48(7) 2_656 . ?
O42 Rb4 Cl41 53.29(6) 3_667 3_667 ?
O3W Rb4 Cl41 68.61(8) . 3_667 ?
O52 Rb4 Cl41 139.47(6) . 3_667 ?
O11 Rb4 Cl41 145.35(5) . 3_667 ?
O62 Rb4 Cl41 74.51(6) 2_656 3_667 ?
O1 Rb4 Cl41 133.20(5) . 3_667 ?
O42 Rb4 Cl13 139.71(6) 3_667 . ?
O3W Rb4 Cl13 129.88(12) . . ?
O52 Rb4 Cl13 77.54(6) . . ?
O11 Rb4 Cl13 54.23(5) . . ?
O62 Rb4 Cl13 69.74(6) 2_656 . ?
O1 Rb4 Cl13 107.14(5) . . ?
Cl41 Rb4 Cl13 116.66(3) 3_667 . ?
O42 Rb4 Cl12 145.84(6) 3_667 . ?
O3W Rb4 Cl12 82.07(12) . . ?
O52 Rb4 Cl12 120.68(6) . . ?
O11 Rb4 Cl12 55.26(5) . . ?
O62 Rb4 Cl12 102.07(6) 2_656 . ?
O1 Rb4 Cl12 104.64(5) . . ?
Cl41 Rb4 Cl12 92.60(3) 3_667 . ?
Cl13 Rb4 Cl12 48.98(2) . . ?
O42 Rb4 Cl61 92.51(6) 3_667 2_656 ?
O3W Rb4 Cl61 107.97(11) . 2_656 ?
O52 Rb4 Cl61 118.69(6) . 2_656 ?
O11 Rb4 Cl61 109.37(5) . 2_656 ?
O62 Rb4 Cl61 48.30(6) 2_656 2_656 ?
O1 Rb4 Cl61 165.87(5) . 2_656 ?
Cl41 Rb4 Cl61 55.05(3) 3_667 2_656 ?
Cl13 Rb4 Cl61 62.03(3) . 2_656 ?
Cl12 Rb4 Cl61 61.60(2) . 2_656 ?
O42 Rb4 Rb2 47.46(5) 3_667 3_667 ?
O3W Rb4 Rb2 127.97(12) . 3_667 ?
O52 Rb4 Rb2 47.05(5) . 3_667 ?
O11 Rb4 Rb2 121.58(5) . 3_667 ?
O62 Rb4 Rb2 50.39(6) 2_656 3_667 ?
O1 Rb4 Rb2 93.87(5) . 3_667 ?
Cl41 Rb4 Rb2 92.46(2) 3_667 3_667 ?
Cl13 Rb4 Rb2 102.094(19) . 3_667 ?
Cl12 Rb4 Rb2 149.02(2) . 3_667 ?
Cl61 Rb4 Rb2 97.303(17) 2_656 3_667 ?
O42 Rb4 U1 123.31(6) 3_667 . ?
O3W Rb4 U1 83.14(8) . . ?
O52 Rb4 U1 60.56(5) . . ?
O11 Rb4 U1 34.40(5) . . ?
O62 Rb4 U1 133.42(6) 2_656 . ?
O1 Rb4 U1 23.44(5) . . ?
Cl41 Rb4 U1 151.51(2) 3_667 . ?
Cl13 Rb4 U1 83.982(19) . . ?
Cl12 Rb4 U1 86.871(18) . . ?
Cl61 Rb4 U1 143.60(2) 2_656 . ?
Rb2 Rb4 U1 102.546(11) 3_667 . ?
O42 Rb4 H3A 76.94(5) 3_667 . ?
O3W Rb4 H3A 16.09(12) . . ?
O52 Rb4 H3A 119.16(6) . . ?
O11 Rb4 H3A 95.36(5) . . ?
O62 Rb4 H3A 143.84(6) 2_656 . ?
O1 Rb4 H3A 60.98(4) . . ?
Cl41 Rb4 H3A 74.12(2) 3_667 . ?
Cl13 Rb4 H3A 142.24(2) . . ?
Cl12 Rb4 H3A 96.874(19) . . ?
Cl61 Rb4 H3A 121.104(19) 2_656 . ?
Rb2 Rb4 H3A 113.902(13) 3_667 . ?
U1 Rb4 H3A 77.664(8) . . ?
O42 Rb4 H3B 100.17(5) 3_667 . ?
O3W Rb4 H3B 14.78(9) . . ?
O52 Rb4 H3B 128.67(6) . . ?
O11 Rb4 H3B 77.41(5) . . ?
O62 Rb4 H3B 154.29(6) 2_656 . ?
O1 Rb4 H3B 64.64(4) . . ?
Cl41 Rb4 H3B 80.65(2) 3_667 . ?
Cl13 Rb4 H3B 117.441(19) . . ?
Cl12 Rb4 H3B 72.242(18) . . ?
Cl61 Rb4 H3B 110.875(18) 2_656 . ?
Rb2 Rb4 H3B 138.727(14) 3_667 . ?
U1 Rb4 H3B 72.067(7) . . ?
H3A Rb4 H3B 25.122(3) . . ?
C12 Cl11 Rb3 105.52(13) . 3_666 ?
C12 Cl12 Rb4 86.33(13) . . ?
C12 Cl13 Rb4 87.76(13) . . ?
C22 Cl22 Rb1 83.73(12) . . ?
C22 Cl23 Rb1 89.54(12) . . ?
C32 Cl32 Rb2 89.16(12) . . ?
C32 Cl33 Rb2 84.69(12) . . ?
C42 Cl41 Rb4 102.52(13) . 3_667 ?
C42 Cl42 Rb3 90.72(13) . . ?
C42 Cl43 Rb3 84.21(13) . . ?
C52 Cl51 Rb2 109.94(12) . 3_667 ?
C52 Cl53 Rb3 118.80(11) . . ?
C52 Cl53 Rb1 110.47(14) . 3_666 ?
Rb3 Cl53 Rb1 67.401(19) . 3_666 ?
C62 Cl61 Rb4 104.42(14) . 2_646 ?
C62 Cl63 Rb1 107.58(13) . . ?
C72 Cl71 Rb3 104.65(13) . 3_666 ?
C72 Cl73 Rb2 108.15(12) . 4_665 ?
U1 O1 Rb4 111.80(11) . . ?
U1 O1 Rb2 109.87(10) . . ?
Rb4 O1 Rb2 132.74(8) . . ?
U1 O2 Rb1 112.86(10) . . ?
U1 O2 Rb3 111.31(10) . . ?
Rb1 O2 Rb3 134.26(8) . . ?
C11 O11 U1 128.7(2) . . ?
C11 O11 Rb4 129.9(2) . . ?
U1 O11 Rb4 101.33(9) . . ?
C11 O12 Rb3 140.4(2) . 3_666 ?
C11 O12 Rb1 131.0(2) . . ?
Rb3 O12 Rb1 88.58(7) 3_666 . ?
C21 O21 U1 126.7(2) . . ?
C21 O21 Rb1 132.3(2) . . ?
U1 O21 Rb1 98.90(8) . . ?
C21 O22 Rb2 136.0(2) . . ?
C31 O31 U1 126.7(2) . . ?
C31 O31 Rb2 131.5(2) . . ?
U1 O31 Rb2 99.56(8) . . ?
C31 O32 Rb1 132.9(2) . . ?
C41 O41 U1 125.9(2) . . ?
C41 O41 Rb3 132.0(2) . . ?
U1 O41 Rb3 101.90(9) . . ?
C41 O42 Rb4 134.4(2) . 3_667 ?
C41 O42 Rb2 137.6(2) . . ?
Rb4 O42 Rb2 87.80(7) 3_667 . ?
C51 O51 U1 130.9(2) . . ?
C51 O51 Rb3 132.3(2) . . ?
U1 O51 Rb3 85.77(7) . . ?
C51 O52 Rb4 125.9(2) . . ?
C51 O52 Rb2 145.1(2) . 3_667 ?
Rb4 O52 Rb2 86.44(7) . 3_667 ?
C61 O61 Rb1 141.6(2) . . ?
C61 O61 H72 115(2) . . ?
Rb1 O61 H72 97(2) . . ?
C61 O62 Rb4 152.1(3) . 2_646 ?
C61 O62 Rb2 124.9(2) . 4_665 ?
Rb4 O62 Rb2 82.24(7) 2_646 4_665 ?
C71 O71 Rb3 148.1(3) . 3_666 ?
C71 O71 Rb1 123.3(2) . . ?
Rb3 O71 Rb1 86.20(7) 3_666 . ?
C71 O72 Rb2 142.3(2) . 4_665 ?
C71 O72 H72 110.6(16) . . ?
Rb2 O72 H72 100.5(16) 4_665 . ?
Rb1 O1W Rb3 87.73(9) . 3_666 ?
Rb1 O1W H1A 116(3) . . ?
Rb3 O1W H1A 79(3) 3_666 . ?
Rb1 O1W H1B 87(3) . . ?
Rb3 O1W H1B 175(3) 3_666 . ?
H1A O1W H1B 104(3) . . ?
Rb3 O2W H2A 128.6(3) . . ?
Rb3 O2W H2B 109.1(3) . . ?
H2A O2W H2B 106.4(4) . . ?
Rb4 O3W H3A 100.5(3) . . ?
Rb4 O3W H3B 107.6(3) . . ?
H3A O3W H3B 105.0(5) . . ?
O12 C11 O11 129.4(3) . . ?
O12 C11 C12 119.0(3) . . ?
O11 C11 C12 111.7(3) . . ?
C11 C12 Cl13 109.7(2) . . ?
C11 C12 Cl11 112.5(3) . . ?
Cl13 C12 Cl11 108.5(2) . . ?
C11 C12 Cl12 107.7(2) . . ?
Cl13 C12 Cl12 109.9(2) . . ?
Cl11 C12 Cl12 108.4(2) . . ?
O22 C21 O21 128.1(3) . . ?
O22 C21 C22 118.2(3) . . ?
O21 C21 C22 113.6(3) . . ?
C21 C22 Cl21 111.0(3) . . ?
C21 C22 Cl22 106.6(3) . . ?
Cl21 C22 Cl22 109.59(19) . . ?
C21 C22 Cl23 111.3(2) . . ?
Cl21 C22 Cl23 109.5(2) . . ?
Cl22 C22 Cl23 108.8(2) . . ?
O32 C31 O31 129.2(3) . . ?
O32 C31 C32 117.4(3) . . ?
O31 C31 C32 113.3(3) . . ?
C31 C32 Cl31 111.6(3) . . ?
C31 C32 Cl32 111.4(2) . . ?
Cl31 C32 Cl32 109.8(2) . . ?
C31 C32 Cl33 105.8(2) . . ?
Cl31 C32 Cl33 108.91(19) . . ?
Cl32 C32 Cl33 109.4(2) . . ?
O42 C41 O41 128.9(4) . . ?
O42 C41 C42 118.7(3) . . ?
O41 C41 C42 112.5(3) . . ?
C41 C42 Cl41 112.2(3) . . ?
C41 C42 Cl42 109.0(2) . . ?
Cl41 C42 Cl42 108.4(2) . . ?
C41 C42 Cl43 109.1(2) . . ?
Cl41 C42 Cl43 109.1(2) . . ?
Cl42 C42 Cl43 109.1(2) . . ?
O52 C51 O51 128.5(3) . . ?
O52 C51 C52 118.6(3) . . ?
O51 C51 C52 112.9(3) . . ?
C51 C52 Cl53 112.3(2) . . ?
C51 C52 Cl52 107.5(3) . . ?
Cl53 C52 Cl52 108.9(2) . . ?
C51 C52 Cl51 111.5(3) . . ?
Cl53 C52 Cl51 108.2(2) . . ?
Cl52 C52 Cl51 108.40(19) . . ?
O62 C61 O61 127.7(4) . . ?
O62 C61 C62 120.3(3) . . ?
O61 C61 C62 111.9(3) . . ?
C61 C62 Cl63 112.5(2) . . ?
C61 C62 Cl62 106.4(3) . . ?
Cl63 C62 Cl62 109.2(2) . . ?
C61 C62 Cl61 110.5(3) . . ?
Cl63 C62 Cl61 108.0(2) . . ?
Cl62 C62 Cl61 110.2(2) . . ?
O71 C71 O72 127.7(4) . . ?
O71 C71 C72 118.9(3) . . ?
O72 C71 C72 113.3(3) . . ?
C71 C72 Cl73 113.1(2) . . ?
C71 C72 Cl72 105.4(2) . . ?
Cl73 C72 Cl72 110.1(2) . . ?
C71 C72 Cl71 110.2(2) . . ?
Cl73 C72 Cl71 108.2(2) . . ?
Cl72 C72 Cl71 109.8(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O41 U1 O1 Rb4 -130.86(9) . . . . ?
O11 U1 O1 Rb4 13.02(9) . . . . ?
O21 U1 O1 Rb4 85.08(10) . . . . ?
O31 U1 O1 Rb4 156.24(10) . . . . ?
O51 U1 O1 Rb4 -59.00(10) . . . . ?
Rb1 U1 O1 Rb4 80.68(12) . . . . ?
Rb2 U1 O1 Rb4 157.19(15) . . . . ?
Rb3 U1 O1 Rb4 -110.00(9) . . . . ?
O41 U1 O1 Rb2 71.94(10) . . . . ?
O11 U1 O1 Rb2 -144.18(10) . . . . ?
O21 U1 O1 Rb2 -72.11(10) . . . . ?
O31 U1 O1 Rb2 -0.96(10) . . . . ?
O51 U1 O1 Rb2 143.81(9) . . . . ?
Rb1 U1 O1 Rb2 -76.51(13) . . . . ?
Rb4 U1 O1 Rb2 -157.19(15) . . . . ?
Rb3 U1 O1 Rb2 92.80(10) . . . . ?
O41 U1 O2 Rb1 -147.67(10) . . . . ?
O11 U1 O2 Rb1 68.43(10) . . . . ?
O21 U1 O2 Rb1 -3.68(10) . . . . ?
O31 U1 O2 Rb1 -74.81(10) . . . . ?
O51 U1 O2 Rb1 140.41(11) . . . . ?
Rb4 U1 O2 Rb1 82.21(11) . . . . ?
Rb2 U1 O2 Rb1 -76.30(13) . . . . ?
Rb3 U1 O2 Rb1 -167.80(16) . . . . ?
O41 U1 O2 Rb3 20.13(9) . . . . ?
O11 U1 O2 Rb3 -123.78(9) . . . . ?
O21 U1 O2 Rb3 164.12(10) . . . . ?
O31 U1 O2 Rb3 92.98(10) . . . . ?
O51 U1 O2 Rb3 -51.79(9) . . . . ?
Rb1 U1 O2 Rb3 167.80(16) . . . . ?
Rb4 U1 O2 Rb3 -109.99(9) . . . . ?
Rb2 U1 O2 Rb3 91.50(10) . . . . ?
Rb3 O12 C11 O11 140.4(3) 3_666 . . . ?
Rb1 O12 C11 O11 -36.0(6) . . . . ?
Rb3 O12 C11 C12 -41.4(5) 3_666 . . . ?
Rb1 O12 C11 C12 142.3(2) . . . . ?
U1 O11 C11 O12 -7.7(6) . . . . ?
Rb4 O11 C11 O12 171.3(3) . . . . ?
U1 O11 C11 C12 173.9(2) . . . . ?
Rb4 O11 C11 C12 -7.1(4) . . . . ?
O12 C11 C12 Cl13 126.9(3) . . . . ?
O11 C11 C12 Cl13 -54.5(3) . . . . ?
O12 C11 C12 Cl11 6.0(4) . . . . ?
O11 C11 C12 Cl11 -175.5(2) . . . . ?
O12 C11 C12 Cl12 -113.4(3) . . . . ?
O11 C11 C12 Cl12 65.1(3) . . . . ?
Rb4 Cl13 C12 C11 68.5(2) . . . . ?
Rb4 Cl13 C12 Cl11 -168.20(18) . . . . ?
Rb4 Cl13 C12 Cl12 -49.82(18) . . . . ?
Rb3 Cl11 C12 C11 14.0(3) 3_666 . . . ?
Rb3 Cl11 C12 Cl13 -107.66(17) 3_666 . . . ?
Rb3 Cl11 C12 Cl12 133.01(15) 3_666 . . . ?
Rb4 Cl12 C12 C11 -70.4(2) . . . . ?
Rb4 Cl12 C12 Cl13 49.20(18) . . . . ?
Rb4 Cl12 C12 Cl11 167.65(17) . . . . ?
Rb2 O22 C21 O21 34.9(6) . . . . ?
Rb2 O22 C21 C22 -141.2(3) . . . . ?
U1 O21 C21 O22 9.7(6) . . . . ?
Rb1 O21 C21 O22 -150.2(3) . . . . ?
U1 O21 C21 C22 -174.0(2) . . . . ?
Rb1 O21 C21 C22 26.1(5) . . . . ?
O22 C21 C22 Cl21 -20.9(4) . . . . ?
O21 C21 C22 Cl21 162.4(3) . . . . ?
O22 C21 C22 Cl22 98.4(3) . . . . ?
O21 C21 C22 Cl22 -78.3(3) . . . . ?
O22 C21 C22 Cl23 -143.2(3) . . . . ?
O21 C21 C22 Cl23 40.1(4) . . . . ?
Rb1 Cl22 C22 C21 67.0(2) . . . . ?
Rb1 Cl22 C22 Cl21 -172.81(19) . . . . ?
Rb1 Cl22 C22 Cl23 -53.12(16) . . . . ?
Rb1 Cl23 C22 C21 -60.5(2) . . . . ?
Rb1 Cl23 C22 Cl21 176.38(17) . . . . ?
Rb1 Cl23 C22 Cl22 56.63(16) . . . . ?
Rb1 O32 C31 O31 35.1(6) . . . . ?
Rb1 O32 C31 C32 -142.6(3) . . . . ?
U1 O31 C31 O32 8.1(6) . . . . ?
Rb2 O31 C31 O32 -151.4(3) . . . . ?
U1 O31 C31 C32 -174.1(2) . . . . ?
Rb2 O31 C31 C32 26.4(4) . . . . ?
O32 C31 C32 Cl31 -18.3(4) . . . . ?
O31 C31 C32 Cl31 163.6(3) . . . . ?
O32 C31 C32 Cl32 -141.3(3) . . . . ?
O31 C31 C32 Cl32 40.6(4) . . . . ?
O32 C31 C32 Cl33 100.0(3) . . . . ?
O31 C31 C32 Cl33 -78.1(3) . . . . ?
Rb2 Cl32 C32 C31 -61.6(2) . . . . ?
Rb2 Cl32 C32 Cl31 174.35(17) . . . . ?
Rb2 Cl32 C32 Cl33 54.93(16) . . . . ?
Rb2 Cl33 C32 C31 67.6(2) . . . . ?
Rb2 Cl33 C32 Cl31 -172.38(19) . . . . ?
Rb2 Cl33 C32 Cl32 -52.45(16) . . . . ?
Rb4 O42 C41 O41 134.7(3) 3_667 . . . ?
Rb2 O42 C41 O41 -38.5(6) . . . . ?
Rb4 O42 C41 C42 -46.0(5) 3_667 . . . ?
Rb2 O42 C41 C42 140.8(3) . . . . ?
U1 O41 C41 O42 -0.8(5) . . . . ?
Rb3 O41 C41 O42 173.1(3) . . . . ?
U1 O41 C41 C42 179.8(2) . . . . ?
Rb3 O41 C41 C42 -6.3(4) . . . . ?
O42 C41 C42 Cl41 -0.1(4) . . . . ?
O41 C41 C42 Cl41 179.4(2) . . . . ?
O42 C41 C42 Cl42 -120.2(3) . . . . ?
O41 C41 C42 Cl42 59.3(3) . . . . ?
O42 C41 C42 Cl43 120.9(3) . . . . ?
O41 C41 C42 Cl43 -59.7(4) . . . . ?
Rb4 Cl41 C42 C41 25.6(3) 3_667 . . . ?
Rb4 Cl41 C42 Cl42 145.96(15) 3_667 . . . ?
Rb4 Cl41 C42 Cl43 -95.37(17) 3_667 . . . ?
Rb3 Cl42 C42 C41 -65.9(2) . . . . ?
Rb3 Cl42 C42 Cl41 171.73(16) . . . . ?
Rb3 Cl42 C42 Cl43 53.06(18) . . . . ?
Rb3 Cl43 C42 C41 69.5(2) . . . . ?
Rb3 Cl43 C42 Cl41 -167.62(19) . . . . ?
Rb3 Cl43 C42 Cl42 -49.36(17) . . . . ?
Rb4 O52 C51 O51 43.7(6) . . . . ?
Rb2 O52 C51 O51 -161.6(3) 3_667 . . . ?
Rb4 O52 C51 C52 -133.5(3) . . . . ?
Rb2 O52 C51 C52 21.1(7) 3_667 . . . ?
U1 O51 C51 O52 9.1(6) . . . . ?
Rb3 O51 C51 O52 140.1(3) . . . . ?
U1 O51 C51 C52 -173.5(2) . . . . ?
Rb3 O51 C51 C52 -42.5(5) . . . . ?
O52 C51 C52 Cl53 -138.4(3) . . . . ?
O51 C51 C52 Cl53 43.9(4) . . . . ?
O52 C51 C52 Cl52 101.8(4) . . . . ?
O51 C51 C52 Cl52 -75.8(4) . . . . ?
O52 C51 C52 Cl51 -16.8(5) . . . . ?
O51 C51 C52 Cl51 165.5(3) . . . . ?
Rb3 Cl53 C52 C51 -30.4(3) . . . . ?
Rb1 Cl53 C52 C51 -105.2(3) 3_666 . . . ?
Rb3 Cl53 C52 Cl52 88.49(17) . . . . ?
Rb1 Cl53 C52 Cl52 13.7(2) 3_666 . . . ?
Rb3 Cl53 C52 Cl51 -153.86(12) . . . . ?
Rb1 Cl53 C52 Cl51 131.38(16) 3_666 . . . ?
Rb2 Cl51 C52 C51 9.8(3) 3_667 . . . ?
Rb2 Cl51 C52 Cl53 133.77(15) 3_667 . . . ?
Rb2 Cl51 C52 Cl52 -108.25(16) 3_667 . . . ?
Rb4 O62 C61 O61 166.3(3) 2_646 . . . ?
Rb2 O62 C61 O61 -28.4(6) 4_665 . . . ?
Rb4 O62 C61 C62 -19.1(8) 2_646 . . . ?
Rb2 O62 C61 C62 146.2(3) 4_665 . . . ?
Rb1 O61 C61 O62 -142.5(3) . . . . ?
Rb1 O61 C61 C62 42.5(5) . . . . ?
O62 C61 C62 Cl63 144.9(3) . . . . ?
O61 C61 C62 Cl63 -39.7(4) . . . . ?
O62 C61 C62 Cl62 -95.5(4) . . . . ?
O61 C61 C62 Cl62 80.0(3) . . . . ?
O62 C61 C62 Cl61 24.1(5) . . . . ?
O61 C61 C62 Cl61 -160.5(3) . . . . ?
Rb1 Cl63 C62 C61 26.8(3) . . . . ?
Rb1 Cl63 C62 Cl62 -91.17(18) . . . . ?
Rb1 Cl63 C62 Cl61 149.01(15) . . . . ?
Rb4 Cl61 C62 C61 -18.8(3) 2_646 . . . ?
Rb4 Cl61 C62 Cl63 -142.24(15) 2_646 . . . ?
Rb4 Cl61 C62 Cl62 98.53(19) 2_646 . . . ?
Rb3 O71 C71 O72 -169.0(3) 3_666 . . . ?
Rb1 O71 C71 O72 35.9(5) . . . . ?
Rb3 O71 C71 C72 15.5(7) 3_666 . . . ?
Rb1 O71 C71 C72 -139.6(3) . . . . ?
Rb2 O72 C71 O71 136.4(4) 4_665 . . . ?
Rb2 O72 C71 C72 -47.9(5) 4_665 . . . ?
O71 C71 C72 Cl73 -150.7(3) . . . . ?
O72 C71 C72 Cl73 33.2(4) . . . . ?
O71 C71 C72 Cl72 89.0(4) . . . . ?
O72 C71 C72 Cl72 -87.1(3) . . . . ?
O71 C71 C72 Cl71 -29.4(4) . . . . ?
O72 C71 C72 Cl71 154.5(3) . . . . ?
Rb2 Cl73 C72 C71 -16.3(3) 4_665 . . . ?
Rb2 Cl73 C72 Cl72 101.26(17) 4_665 . . . ?
Rb2 Cl73 C72 Cl71 -138.76(15) 4_665 . . . ?
Rb3 Cl71 C72 C71 26.3(3) 3_666 . . . ?
Rb3 Cl71 C72 Cl73 150.46(15) 3_666 . . . ?
Rb3 Cl71 C72 Cl72 -89.36(19) 3_666 . . . ?

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
_geom_hbond_publ_flag
O72 H72 O61 1.10(4) 1.36(4) 2.452(4) 175(4) . yes

_refine_diff_density_max         1.431
_refine_diff_density_min         -1.219
_refine_diff_density_rms         0.167



# start Validation Reply Form
_vrf_PLAT220_RbUAc               
;
PROBLEM: NonSolvent Resd 1 O Ueq(max)/Ueq(min) Range 7.7 Ratio
RESPONSE: High Ueq for O atoms of water molecules without good 
H-bonds.
;
_vrf_PLAT420_RbUAc               
;
PROBLEM: D-H Without Acceptor O2W --H2B . Please Check
RESPONSE: No close contacts O...O or O...Cl for possible 
H-bond.
;
_vrf_PLAT910_RbUAc               
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 40 Note
RESPONSE: Closed by beamstop.
;
# end Validation Reply Form
####################################################################### 
# 
# 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_s225Np
_database_code_depnum_ccdc_archive 'CCDC 1956980'
loop_
_audit_author_name
_audit_author_address
'Mikhail S. Grigoriev'
;Russian academy of sciences A N Frumkin Institute of Physical Chemistry and Electrochemistry
Russia
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H7 Cl21 K4 Np O19'
_chemical_formula_weight         1617.05

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'
Cl Cl 0.1484 0.1585 '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'
Np Np -11.4937 4.1493 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

_cell_length_a                   14.3935(4)
_cell_length_b                   22.7638(7)
_cell_length_c                   14.9382(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.291(1)
_cell_angle_gamma                90
_cell_volume                     4854.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4955
_cell_measurement_theta_min      2.85
_cell_measurement_theta_max      21.49

_exptl_crystal_description       fragment
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_F_000             3076
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    3.701
_shelx_estimated_absorpt_T_min   0.470
_shelx_estimated_absorpt_T_max   0.665
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.561
_exptl_absorpt_correction_T_max  0.665
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59637
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.114
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11116
_reflns_number_gt                7330
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 The structure is pseudo-C-centered. The average intensity of 
 reflections, forbiden by C-centering, is 23% of the intensity of 
 other reflections. Positions of water molecules and of one 
 trichloroacetate anion are in contradiction with C-centering.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+10.0100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11116
_refine_ls_number_parameters     549
_refine_ls_number_restraints     21
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1383
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.034
_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
Np1 Np 0.50235(2) 0.45001(2) 0.75902(2) 0.02769(9) Uani 1 1 d . . . . .
K1 K 0.59238(12) 0.34528(8) 0.56710(11) 0.0478(4) Uani 1 1 d . . . . .
K2 K 0.40918(12) 0.34651(8) 0.95417(11) 0.0513(4) Uani 1 1 d . . . . .
K3 K 0.29826(15) 0.52773(10) 0.56469(13) 0.0639(5) Uani 1 1 d . . . . .
K4 K 0.71376(15) 0.52490(11) 0.93828(13) 0.0699(6) Uani 1 1 d . . . . .
Cl11 Cl 0.86933(17) 0.50672(15) 0.6213(2) 0.0924(9) Uani 1 1 d . . . . .
Cl12 Cl 0.87058(16) 0.47060(12) 0.80444(18) 0.0733(7) Uani 1 1 d . . . . .
Cl13 Cl 0.78908(19) 0.58178(11) 0.7445(2) 0.0815(8) Uani 1 1 d . . . . .
Cl21 Cl 0.7500(2) 0.25260(15) 0.90011(16) 0.0967(11) Uani 1 1 d . . . . .
Cl22 Cl 0.6291(2) 0.22613(11) 0.7393(2) 0.0846(8) Uani 1 1 d . . . . .
Cl23 Cl 0.77403(16) 0.31097(13) 0.73419(18) 0.0783(8) Uani 1 1 d . . . . .
Cl31 Cl 0.2384(2) 0.2659(2) 0.61287(19) 0.164(2) Uani 1 1 d . . . . .
Cl32 Cl 0.22719(17) 0.31189(12) 0.78741(18) 0.0790(8) Uani 1 1 d . . . . .
Cl33 Cl 0.3615(2) 0.22446(13) 0.7624(3) 0.1116(12) Uani 1 1 d . . . . .
Cl41 Cl 0.12414(15) 0.48957(14) 0.87821(18) 0.0835(9) Uani 1 1 d . . . . .
Cl42 Cl 0.13871(16) 0.46507(11) 0.69291(17) 0.0713(7) Uani 1 1 d . . . . .
Cl43 Cl 0.19925(18) 0.57641(10) 0.76874(19) 0.0740(7) Uani 1 1 d . . . . .
Cl51 Cl 0.4946(5) 0.71031(19) 0.8446(3) 0.131(3) Uani 0.701(6) 1 d D . P A 1
Cl52 Cl 0.5824(3) 0.67691(19) 0.6920(4) 0.105(2) Uani 0.701(6) 1 d D . P A 1
Cl53 Cl 0.3871(2) 0.65840(18) 0.6939(2) 0.0529(10) Uani 0.701(6) 1 d D . P A 1
Cl54 Cl 0.5845(9) 0.6896(8) 0.7848(12) 0.164(5) Uiso 0.299(6) 1 d D . P A 2
Cl55 Cl 0.4267(11) 0.6773(9) 0.8806(9) 0.164(5) Uiso 0.299(6) 1 d D . P A 2
Cl56 Cl 0.4042(13) 0.6647(12) 0.6937(11) 0.164(5) Uiso 0.299(6) 1 d D . P A 2
Cl61 Cl 0.5356(2) 0.09265(13) 0.5413(2) 0.0879(8) Uani 1 1 d . . . . .
Cl62 Cl 0.51682(18) 0.15824(13) 0.37508(15) 0.0793(8) Uani 1 1 d . . . . .
Cl63 Cl 0.47713(15) 0.21266(13) 0.53907(18) 0.0760(7) Uani 1 1 d . . . . .
Cl71 Cl 0.94139(18) 0.41491(12) 0.45109(19) 0.0830(8) Uani 1 1 d . . . . .
Cl72 Cl 0.96770(18) 0.35690(12) 0.62358(15) 0.0742(7) Uani 1 1 d . . . . .
Cl73 Cl 1.01363(15) 0.29731(12) 0.46513(17) 0.0720(7) Uani 1 1 d . . . . .
O1 O 0.5253(3) 0.4521(2) 0.8773(3) 0.0415(11) Uani 1 1 d . . . . .
O2 O 0.4806(3) 0.4493(2) 0.6417(3) 0.0372(10) Uani 1 1 d . . . . .
O11 O 0.6607(3) 0.4814(2) 0.7589(3) 0.0400(11) Uani 1 1 d . . . . .
O12 O 0.6879(4) 0.4552(3) 0.6192(3) 0.0546(15) Uani 1 1 d . . . . .
O21 O 0.5974(3) 0.3643(2) 0.7557(3) 0.0385(11) Uani 1 1 d . . . . .
O22 O 0.5860(4) 0.3255(2) 0.8918(3) 0.0553(15) Uani 1 1 d . . . . .
O31 O 0.4039(3) 0.3651(2) 0.7632(3) 0.0361(11) Uani 1 1 d . . . . .
O32 O 0.4118(4) 0.3284(2) 0.6244(3) 0.0489(13) Uani 1 1 d . . . . .
O41 O 0.3435(3) 0.4826(2) 0.7523(3) 0.0425(12) Uani 1 1 d . . . . .
O42 O 0.3144(4) 0.4533(3) 0.8899(3) 0.0525(14) Uani 1 1 d . . . . .
O51 O 0.5004(3) 0.5548(2) 0.7455(3) 0.0408(11) Uani 1 1 d . . . . .
O52 O 0.5612(5) 0.5909(3) 0.8808(4) 0.0731(19) Uani 1 1 d . . . . .
O61 O 0.6656(3) 0.2364(2) 0.5032(4) 0.0501(13) Uani 1 1 d . . . . .
O62 O 0.7166(4) 0.1438(3) 0.5155(4) 0.0580(15) Uani 1 1 d . . . . .
O71 O 0.7685(4) 0.3587(3) 0.4847(4) 0.0568(15) Uani 1 1 d . . . . .
O72 O 0.8288(4) 0.2682(3) 0.5039(4) 0.0503(13) Uani 1 1 d . . . . .
H72 H 0.758(6) 0.254(3) 0.501(5) 0.060 Uiso 1 1 d . U . . .
O1W O 0.5192(5) 0.4319(3) 0.4538(4) 0.088(2) Uani 1 1 d . . . . .
H1A H 0.494520 0.405700 0.415440 0.132 Uiso 1 1 d . U . . .
H1B H 0.505790 0.465090 0.428670 0.132 Uiso 1 1 d . U . . .
O2W O 0.3111(7) 0.4137(4) 0.5005(5) 0.113(3) Uani 1 1 d . . . . .
H2A H 0.305520 0.377625 0.482390 0.169 Uiso 1 1 d . U . . .
H2B H 0.355510 0.413400 0.545000 0.169 Uiso 1 1 d . U . . .
O3W O 0.7196(10) 0.4085(5) 0.9982(8) 0.199(6) Uani 1 1 d . . . . .
H3A H 0.678870 0.396870 1.033741 0.299 Uiso 1 1 d . U . . .
H3B H 0.704860 0.390040 0.949040 0.299 Uiso 1 1 d . U . . .
C11 C 0.7084(5) 0.4782(3) 0.6927(5) 0.0351(15) Uani 1 1 d . . . . .
C12 C 0.8057(5) 0.5082(4) 0.7129(5) 0.0489(19) Uani 1 1 d . . . . .
C21 C 0.6173(5) 0.3289(3) 0.8204(5) 0.0385(16) Uani 1 1 d . . . . .
C22 C 0.6926(5) 0.2827(3) 0.8013(5) 0.0440(18) Uani 1 1 d . . . . .
C31 C 0.3814(4) 0.3318(3) 0.6973(5) 0.0325(15) Uani 1 1 d . . . . .
C32 C 0.3024(5) 0.2858(4) 0.7125(5) 0.0464(19) Uani 1 1 d . . . . .
C41 C 0.2936(5) 0.4766(3) 0.8163(5) 0.0391(16) Uani 1 1 d . . . . .
C42 C 0.1930(5) 0.5007(3) 0.7907(5) 0.0434(18) Uani 1 1 d . . . . .
C51 C 0.5207(5) 0.5944(4) 0.8014(6) 0.0485(19) Uani 1 1 d . . . . .
C52 C 0.4982(6) 0.6567(5) 0.7578(6) 0.040(3) Uani 0.701(6) 1 d D . P A 1
C53 C 0.4782(12) 0.6584(16) 0.7895(11) 0.037 Uiso 0.299(6) 1 d D U P A 2
C61 C 0.6555(5) 0.1804(4) 0.5065(5) 0.0418(17) Uani 1 1 d . . . . .
C62 C 0.5500(5) 0.1615(4) 0.4930(5) 0.0486(19) Uani 1 1 d . . . . .
C71 C 0.8320(5) 0.3234(4) 0.4954(4) 0.0397(17) Uani 1 1 d . . . . .
C72 C 0.9349(5) 0.3467(4) 0.5067(5) 0.0472(19) Uani 1 1 d . . . . .


_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
Np1 O2 1.741(4) . ?
Np1 O1 1.757(4) . ?
Np1 O21 2.387(4) . ?
Np1 O11 2.389(4) . ?
Np1 O41 2.394(4) . ?
Np1 O51 2.394(5) . ?
Np1 O31 2.403(4) . ?
Np1 K1 4.0651(17) . ?
Np1 K2 4.1037(18) . ?
Np1 K4 4.156(2) . ?
Np1 K3 4.245(2) . ?
K1 O1W 2.721(7) . ?
K1 O21 2.842(5) . ?
K1 O32 2.864(5) . ?
K1 O61 2.901(6) . ?
K1 O12 2.913(6) . ?
K1 O71 2.971(6) . ?
K1 O2 3.146(5) . ?
K1 Cl63 3.445(3) . ?
K1 Cl23 3.467(3) . ?
K1 Cl22 3.729(3) . ?
K1 K3 3.937(3) 3_666 ?
K1 H1A 2.8633(17) . ?
K2 O52 2.833(6) 3_667 ?
K2 O22 2.859(5) . ?
K2 O31 2.875(5) . ?
K2 O42 2.892(6) . ?
K2 O72 2.987(6) 4_566 ?
K2 O62 3.036(6) 4_566 ?
K2 O1 3.222(5) . ?
K2 Cl55 3.239(16) 3_667 ?
K2 Cl51 3.401(5) 3_667 ?
K2 Cl32 3.469(3) . ?
K2 Cl73 3.598(3) 4_566 ?
K2 K4 3.873(3) 3_667 ?
K3 O2W 2.780(8) . ?
K3 O12 2.806(5) 3_666 ?
K3 O71 2.824(6) 3_666 ?
K3 O1W 2.831(8) 3_666 ?
K3 O41 2.979(5) . ?
K3 O2 3.260(5) . ?
K3 Cl42 3.478(3) . ?
K3 Cl11 3.529(4) 3_666 ?
K3 Cl71 3.668(3) 3_666 ?
K3 Cl53 3.685(4) . ?
K3 Cl43 3.695(3) . ?
K3 H2B 2.757(2) . ?
K4 O42 2.694(5) 3_667 ?
K4 O52 2.710(7) . ?
K4 O3W 2.795(11) . ?
K4 O11 2.868(5) . ?
K4 O62 2.938(6) 2_656 ?
K4 O1 3.210(5) . ?
K4 Cl41 3.383(3) 3_667 ?
K4 Cl12 3.430(3) . ?
K4 Cl13 3.468(4) . ?
K4 H3B 3.078(2) . ?
Cl11 C12 1.741(8) . ?
Cl12 C12 1.775(8) . ?
Cl13 C12 1.765(8) . ?
Cl21 C22 1.739(7) . ?
Cl22 C22 1.772(8) . ?
Cl23 C22 1.758(8) . ?
Cl31 C32 1.709(7) . ?
Cl32 C32 1.756(8) . ?
Cl33 C32 1.751(9) . ?
Cl41 C42 1.755(7) . ?
Cl42 C42 1.764(8) . ?
Cl43 C42 1.760(8) . ?
Cl51 C52 1.787(8) . ?
Cl52 C52 1.716(9) . ?
Cl53 C52 1.756(8) . ?
Cl54 C53 1.696(16) . ?
Cl55 C53 1.686(16) . ?
Cl56 C53 1.677(16) . ?
Cl61 C62 1.750(8) . ?
Cl62 C62 1.768(8) . ?
Cl63 C62 1.763(8) . ?
Cl71 C72 1.769(8) . ?
Cl72 C72 1.765(8) . ?
Cl73 C72 1.765(8) . ?
O11 C11 1.275(7) . ?
O12 C11 1.218(8) . ?
O21 C21 1.264(8) . ?
O22 C21 1.212(8) . ?
O31 C31 1.252(8) . ?
O32 C31 1.226(8) . ?
O41 C41 1.273(8) . ?
O42 C41 1.224(8) . ?
O51 C51 1.237(9) . ?
O52 C51 1.256(9) . ?
O61 C61 1.285(9) . ?
O61 H72 1.39(8) . ?
O62 C61 1.207(9) . ?
O71 C71 1.212(8) . ?
O72 C71 1.264(9) . ?
O72 H72 1.07(8) . ?
O1W H1A 0.870(7) . ?
O1W H1B 0.856(7) . ?
O2W H2A 0.866(8) . ?
O2W H2B 0.862(8) . ?
O3W H3A 0.880(16) . ?
O3W H3B 0.849(10) . ?
C11 C12 1.553(10) . ?
C21 C22 1.561(10) . ?
C31 C32 1.584(9) . ?
C41 C42 1.550(9) . ?
C51 C52 1.577(14) . ?
C51 C53 1.58(4) . ?
C61 C62 1.567(10) . ?
C71 C72 1.563(10) . ?

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
O2 Np1 O1 178.9(2) . . ?
O2 Np1 O21 90.11(19) . . ?
O1 Np1 O21 90.46(19) . . ?
O2 Np1 O11 92.98(18) . . ?
O1 Np1 O11 86.26(19) . . ?
O21 Np1 O11 72.24(16) . . ?
O2 Np1 O41 84.94(19) . . ?
O1 Np1 O41 95.19(19) . . ?
O21 Np1 O41 143.08(17) . . ?
O11 Np1 O41 144.45(18) . . ?
O2 Np1 O51 85.73(19) . . ?
O1 Np1 O51 93.25(19) . . ?
O21 Np1 O51 144.41(16) . . ?
O11 Np1 O51 72.70(16) . . ?
O41 Np1 O51 71.74(16) . . ?
O2 Np1 O31 89.28(19) . . ?
O1 Np1 O31 91.8(2) . . ?
O21 Np1 O31 71.59(16) . . ?
O11 Np1 O31 143.77(16) . . ?
O41 Np1 O31 71.78(16) . . ?
O51 Np1 O31 143.47(16) . . ?
O2 Np1 K1 46.95(16) . . ?
O1 Np1 K1 133.56(16) . . ?
O21 Np1 K1 43.20(11) . . ?
O11 Np1 K1 77.61(11) . . ?
O41 Np1 K1 122.73(12) . . ?
O51 Np1 K1 121.75(11) . . ?
O31 Np1 K1 77.77(11) . . ?
O2 Np1 K2 132.57(15) . . ?
O1 Np1 K2 48.53(17) . . ?
O21 Np1 K2 77.62(11) . . ?
O11 Np1 K2 124.77(12) . . ?
O41 Np1 K2 79.10(12) . . ?
O51 Np1 K2 129.10(11) . . ?
O31 Np1 K2 43.32(11) . . ?
K1 Np1 K2 109.05(4) . . ?
O2 Np1 K4 132.55(15) . . ?
O1 Np1 K4 46.49(16) . . ?
O21 Np1 K4 88.50(12) . . ?
O11 Np1 K4 42.02(11) . . ?
O41 Np1 K4 121.14(13) . . ?
O51 Np1 K4 69.24(11) . . ?
O31 Np1 K4 134.37(11) . . ?
K1 Np1 K4 114.97(4) . . ?
K2 Np1 K4 93.23(4) . . ?
O2 Np1 K3 45.16(16) . . ?
O1 Np1 K3 134.60(16) . . ?
O21 Np1 K3 132.46(12) . . ?
O11 Np1 K3 116.88(12) . . ?
O41 Np1 K3 42.95(12) . . ?
O51 Np1 K3 61.78(11) . . ?
O31 Np1 K3 89.67(12) . . ?
K1 Np1 K3 90.97(4) . . ?
K2 Np1 K3 117.70(4) . . ?
K4 Np1 K3 131.02(5) . . ?
O1W K1 O21 117.72(19) . . ?
O1W K1 O32 89.3(2) . . ?
O21 K1 O32 68.55(14) . . ?
O1W K1 O61 122.8(2) . . ?
O21 K1 O61 119.45(15) . . ?
O32 K1 O61 111.42(16) . . ?
O1W K1 O12 71.1(2) . . ?
O21 K1 O12 69.66(15) . . ?
O32 K1 O12 116.80(16) . . ?
O61 K1 O12 129.99(16) . . ?
O1W K1 O71 87.2(2) . . ?
O21 K1 O71 118.63(16) . . ?
O32 K1 O71 172.81(16) . . ?
O61 K1 O71 65.59(15) . . ?
O12 K1 O71 67.91(16) . . ?
O1W K1 O2 60.00(18) . . ?
O21 K1 O2 58.93(12) . . ?
O32 K1 O2 58.01(14) . . ?
O61 K1 O2 169.43(15) . . ?
O12 K1 O2 60.28(14) . . ?
O71 K1 O2 124.86(15) . . ?
O1W K1 Cl63 114.62(18) . . ?
O21 K1 Cl63 101.85(12) . . ?
O32 K1 Cl63 58.51(12) . . ?
O61 K1 Cl63 53.18(11) . . ?
O12 K1 Cl63 171.50(12) . . ?
O71 K1 Cl63 117.55(13) . . ?
O2 K1 Cl63 116.27(10) . . ?
O1W K1 Cl23 143.90(18) . . ?
O21 K1 Cl23 53.03(10) . . ?
O32 K1 Cl23 112.64(12) . . ?
O61 K1 Cl23 76.84(12) . . ?
O12 K1 Cl23 73.36(13) . . ?
O71 K1 Cl23 73.51(12) . . ?
O2 K1 Cl23 106.71(10) . . ?
Cl63 K1 Cl23 101.39(8) . . ?
O1W K1 Cl22 164.88(17) . . ?
O21 K1 Cl22 56.19(10) . . ?
O32 K1 Cl22 75.58(12) . . ?
O61 K1 Cl22 65.18(12) . . ?
O12 K1 Cl22 114.80(13) . . ?
O71 K1 Cl22 107.86(13) . . ?
O2 K1 Cl22 109.70(10) . . ?
Cl63 K1 Cl22 58.01(7) . . ?
Cl23 K1 Cl22 46.50(7) . . ?
O1W K1 K3 45.98(16) . 3_666 ?
O21 K1 K3 114.97(11) . 3_666 ?
O32 K1 K3 133.11(13) . 3_666 ?
O61 K1 K3 106.13(12) . 3_666 ?
O12 K1 K3 45.39(11) . 3_666 ?
O71 K1 K3 45.67(11) . 3_666 ?
O2 K1 K3 83.08(10) . 3_666 ?
Cl63 K1 K3 143.11(7) . 3_666 ?
Cl23 K1 K3 102.28(7) . 3_666 ?
Cl22 K1 K3 148.04(7) . 3_666 ?
O1W K1 Np1 83.16(16) . . ?
O21 K1 Np1 35.10(9) . . ?
O32 K1 Np1 59.01(11) . . ?
O61 K1 Np1 153.45(12) . . ?
O12 K1 Np1 59.32(10) . . ?
O71 K1 Np1 126.67(13) . . ?
O2 K1 Np1 23.85(8) . . ?
Cl63 K1 Np1 114.08(6) . . ?
Cl23 K1 Np1 84.44(6) . . ?
Cl22 K1 Np1 88.28(5) . . ?
K3 K1 Np1 96.06(5) 3_666 . ?
O1W K1 H1A 17.69(16) . . ?
O21 K1 H1A 131.24(11) . . ?
O32 K1 H1A 85.79(11) . . ?
O61 K1 H1A 108.22(12) . . ?
O12 K1 H1A 88.12(12) . . ?
O71 K1 H1A 89.02(11) . . ?
O2 K1 H1A 72.32(9) . . ?
Cl63 K1 H1A 98.27(7) . . ?
Cl23 K1 H1A 158.16(7) . . ?
Cl22 K1 H1A 155.16(7) . . ?
K3 K1 H1A 55.90(4) 3_666 . ?
Np1 K1 H1A 96.17(4) . . ?
O52 K2 O22 109.01(19) 3_667 . ?
O52 K2 O31 140.52(18) 3_667 . ?
O22 K2 O31 67.26(14) . . ?
O52 K2 O42 83.03(17) 3_667 . ?
O22 K2 O42 115.74(16) . . ?
O31 K2 O42 66.13(14) . . ?
O52 K2 O72 104.08(18) 3_667 4_566 ?
O22 K2 O72 108.90(17) . 4_566 ?
O31 K2 O72 114.39(15) . 4_566 ?
O42 K2 O72 129.49(17) . 4_566 ?
O52 K2 O62 75.13(18) 3_667 4_566 ?
O22 K2 O62 174.29(18) . 4_566 ?
O31 K2 O62 112.25(15) . 4_566 ?
O42 K2 O62 68.20(16) . 4_566 ?
O72 K2 O62 65.86(16) 4_566 4_566 ?
O52 K2 O1 84.68(17) 3_667 . ?
O22 K2 O1 59.00(14) . . ?
O31 K2 O1 59.09(12) . . ?
O42 K2 O1 59.91(14) . . ?
O72 K2 O1 167.32(15) 4_566 . ?
O62 K2 O1 126.04(15) 4_566 . ?
O52 K2 Cl55 53.5(3) 3_667 3_667 ?
O22 K2 Cl55 68.1(3) . 3_667 ?
O31 K2 Cl55 134.9(3) . 3_667 ?
O42 K2 Cl55 131.4(4) . 3_667 ?
O72 K2 Cl55 86.1(4) 4_566 3_667 ?
O62 K2 Cl55 112.8(3) 4_566 3_667 ?
O1 K2 Cl55 92.0(3) . 3_667 ?
O52 K2 Cl51 54.72(14) 3_667 3_667 ?
O22 K2 Cl51 86.86(16) . 3_667 ?
O31 K2 Cl51 152.77(15) . 3_667 ?
O42 K2 Cl51 137.31(13) . 3_667 ?
O72 K2 Cl51 64.85(15) 4_566 3_667 ?
O62 K2 Cl51 92.63(17) 4_566 3_667 ?
O1 K2 Cl51 115.29(15) . 3_667 ?
O52 K2 Cl32 139.12(15) 3_667 . ?
O22 K2 Cl32 110.50(13) . . ?
O31 K2 Cl32 53.02(10) . . ?
O42 K2 Cl32 70.80(13) . . ?
O72 K2 Cl32 72.48(12) 4_566 . ?
O62 K2 Cl32 66.29(12) 4_566 . ?
O1 K2 Cl32 107.00(10) . . ?
Cl55 K2 Cl32 157.0(4) 3_667 . ?
Cl51 K2 Cl32 137.21(13) 3_667 . ?
O52 K2 Cl73 113.71(14) 3_667 4_566 ?
O22 K2 Cl73 58.57(12) . 4_566 ?
O31 K2 Cl73 97.87(11) . 4_566 ?
O42 K2 Cl73 163.16(12) . 4_566 ?
O72 K2 Cl73 50.68(12) 4_566 4_566 ?
O62 K2 Cl73 116.41(13) 4_566 4_566 ?
O1 K2 Cl73 117.54(10) . 4_566 ?
Cl51 K2 Cl73 59.53(8) 3_667 4_566 ?
Cl32 K2 Cl73 95.69(8) . 4_566 ?
O52 K2 K4 44.38(13) 3_667 3_667 ?
O22 K2 K4 137.21(14) . 3_667 ?
O31 K2 K4 110.16(11) . 3_667 ?
O42 K2 K4 44.03(11) . 3_667 ?
O72 K2 K4 110.21(13) 4_566 3_667 ?
O62 K2 K4 48.49(12) 4_566 3_667 ?
O1 K2 K4 82.47(10) . 3_667 ?
Cl51 K2 K4 94.41(9) 3_667 3_667 ?
Cl32 K2 K4 97.26(7) . 3_667 ?
Cl73 K2 K4 151.54(7) 4_566 3_667 ?
O2W K3 O12 77.1(2) . 3_666 ?
O2W K3 O71 143.1(2) . 3_666 ?
O12 K3 O71 71.42(17) 3_666 3_666 ?
O2W K3 O1W 99.6(3) . 3_666 ?
O12 K3 O1W 71.18(18) 3_666 3_666 ?
O71 K3 O1W 88.07(19) 3_666 3_666 ?
O2W K3 O41 89.21(19) . . ?
O12 K3 O41 159.19(17) 3_666 . ?
O71 K3 O41 126.02(17) 3_666 . ?
O1W K3 O41 96.28(17) 3_666 . ?
O2W K3 O2 61.63(19) . . ?
O12 K3 O2 105.52(15) 3_666 . ?
O71 K3 O2 145.65(16) 3_666 . ?
O1W K3 O2 59.79(16) 3_666 . ?
O41 K3 O2 53.78(12) . . ?
O2W K3 Cl42 83.4(2) . . ?
O12 K3 Cl42 136.86(14) 3_666 . ?
O71 K3 Cl42 107.02(13) 3_666 . ?
O1W K3 Cl42 150.83(15) 3_666 . ?
O41 K3 Cl42 54.62(10) . . ?
O2 K3 Cl42 98.00(10) . . ?
O2W K3 Cl11 65.79(18) . 3_666 ?
O12 K3 Cl11 52.14(12) 3_666 3_666 ?
O71 K3 Cl11 79.74(14) 3_666 3_666 ?
O1W K3 Cl11 123.07(15) 3_666 3_666 ?
O41 K3 Cl11 135.24(13) . 3_666 ?
O2 K3 Cl11 126.53(12) . 3_666 ?
Cl42 K3 Cl11 84.79(7) . 3_666 ?
O2W K3 Cl71 114.4(2) . 3_666 ?
O12 K3 Cl71 94.04(13) 3_666 3_666 ?
O71 K3 Cl71 51.03(12) 3_666 3_666 ?
O1W K3 Cl71 139.04(17) 3_666 3_666 ?
O41 K3 Cl71 105.94(11) . 3_666 ?
O2 K3 Cl71 157.79(10) . 3_666 ?
Cl42 K3 Cl71 60.00(6) . 3_666 ?
Cl11 K3 Cl71 59.01(8) 3_666 3_666 ?
O2W K3 Cl53 154.2(2) . . ?
O12 K3 Cl53 109.75(14) 3_666 . ?
O71 K3 Cl53 58.78(13) 3_666 . ?
O1W K3 Cl53 61.59(17) 3_666 . ?
O41 K3 Cl53 76.45(12) . . ?
O2 K3 Cl53 92.69(11) . . ?
Cl42 K3 Cl53 104.59(9) . . ?
Cl11 K3 Cl53 138.49(10) 3_666 . ?
Cl71 K3 Cl53 90.41(9) 3_666 . ?
O2W K3 Cl43 127.9(2) . . ?
O12 K3 Cl43 148.05(14) 3_666 . ?
O71 K3 Cl43 77.68(13) 3_666 . ?
O1W K3 Cl43 116.30(16) 3_666 . ?
O41 K3 Cl43 52.29(10) . . ?
O2 K3 Cl43 104.51(10) . . ?
Cl42 K3 Cl43 46.99(6) . . ?
Cl11 K3 Cl43 114.80(8) 3_666 . ?
Cl71 K3 Cl43 59.22(7) 3_666 . ?
Cl53 K3 Cl43 58.01(8) . . ?
O2W K3 K1 117.7(2) . 3_666 ?
O12 K3 K1 47.64(12) 3_666 3_666 ?
O71 K3 K1 48.81(12) 3_666 3_666 ?
O1W K3 K1 43.73(14) 3_666 3_666 ?
O41 K3 K1 132.10(12) . 3_666 ?
O2 K3 K1 102.92(10) . 3_666 ?
Cl42 K3 K1 155.58(8) . 3_666 ?
Cl11 K3 K1 92.65(7) 3_666 3_666 ?
Cl71 K3 K1 97.98(6) 3_666 3_666 ?
Cl53 K3 K1 62.30(8) . 3_666 ?
Cl43 K3 K1 114.38(7) . 3_666 ?
O2W K3 H2B 17.90(16) . . ?
O12 K3 H2B 88.12(13) 3_666 . ?
O71 K3 H2B 158.91(14) 3_666 . ?
O1W K3 H2B 90.15(16) 3_666 . ?
O41 K3 H2B 75.06(11) . . ?
O2 K3 H2B 44.16(9) . . ?
Cl42 K3 H2B 84.19(7) . . ?
Cl11 K3 H2B 83.68(8) 3_666 . ?
Cl71 K3 H2B 128.36(9) 3_666 . ?
Cl53 K3 H2B 136.83(9) . . ?
Cl43 K3 H2B 121.53(7) . . ?
K1 K3 H2B 119.73(6) 3_666 . ?
O42 K4 O52 89.21(18) 3_667 . ?
O42 K4 O3W 82.6(3) 3_667 . ?
O52 K4 O3W 128.1(3) . . ?
O42 K4 O11 154.04(17) 3_667 . ?
O52 K4 O11 77.65(16) . . ?
O3W K4 O11 88.0(2) . . ?
O42 K4 O62 72.22(18) 3_667 2_656 ?
O52 K4 O62 78.60(18) . 2_656 ?
O3W K4 O62 143.4(2) . 2_656 ?
O11 K4 O62 125.45(17) . 2_656 ?
O42 K4 O1 98.13(16) 3_667 . ?
O52 K4 O1 64.83(17) . . ?
O3W K4 O1 65.9(3) . . ?
O11 K4 O1 56.05(13) . . ?
O62 K4 O1 142.47(16) 2_656 . ?
O42 K4 Cl41 54.39(12) 3_667 3_667 ?
O52 K4 Cl41 139.36(15) . 3_667 ?
O3W K4 Cl41 70.0(2) . 3_667 ?
O11 K4 Cl41 142.95(13) . 3_667 ?
O62 K4 Cl41 73.71(13) 2_656 3_667 ?
O1 K4 Cl41 130.59(13) . 3_667 ?
O42 K4 Cl12 144.20(14) 3_667 . ?
O52 K4 Cl12 125.59(16) . . ?
O3W K4 Cl12 81.4(3) . . ?
O11 K4 Cl12 56.49(10) . . ?
O62 K4 Cl12 103.82(14) 2_656 . ?
O1 K4 Cl12 104.09(11) . . ?
Cl41 K4 Cl12 90.00(7) 3_667 . ?
O42 K4 Cl13 145.79(16) 3_667 . ?
O52 K4 Cl13 81.66(16) . . ?
O3W K4 Cl13 128.4(3) . . ?
O11 K4 Cl13 54.78(11) . . ?
O62 K4 Cl13 73.66(13) 2_656 . ?
O1 K4 Cl13 107.36(10) . . ?
Cl41 K4 Cl13 117.14(9) 3_667 . ?
Cl12 K4 Cl13 49.42(7) . . ?
O42 K4 K2 48.25(12) 3_667 3_667 ?
O52 K4 K2 46.98(13) . 3_667 ?
O3W K4 K2 125.5(3) . 3_667 ?
O11 K4 K2 124.53(12) . 3_667 ?
O62 K4 K2 50.69(12) 2_656 3_667 ?
O1 K4 K2 95.38(10) . 3_667 ?
Cl41 K4 K2 92.40(7) 3_667 3_667 ?
Cl12 K4 K2 152.02(9) . 3_667 ?
Cl13 K4 K2 105.76(8) . 3_667 ?
O42 K4 Np1 120.19(14) 3_667 . ?
O52 K4 Np1 61.67(13) . . ?
O3W K4 Np1 78.9(2) . . ?
O11 K4 Np1 33.89(9) . . ?
O62 K4 Np1 136.85(13) 2_656 . ?
O1 K4 Np1 23.39(8) . . ?
Cl41 K4 Np1 148.83(9) 3_667 . ?
Cl12 K4 Np1 87.64(6) . . ?
Cl13 K4 Np1 84.05(6) . . ?
K2 K4 Np1 103.98(5) 3_667 . ?
O42 K4 H3B 96.97(14) 3_667 . ?
O52 K4 H3B 122.17(16) . . ?
O3W K4 H3B 15.7(2) . . ?
O11 K4 H3B 72.35(11) . . ?
O62 K4 H3B 157.20(13) 2_656 . ?
O1 K4 H3B 57.36(10) . . ?
Cl41 K4 H3B 83.66(8) 3_667 . ?
Cl12 K4 H3B 72.89(6) . . ?
Cl13 K4 H3B 115.82(7) . . ?
K2 K4 H3B 135.07(8) 3_667 . ?
Np1 K4 H3B 65.95(4) . . ?
C12 Cl11 K3 104.3(3) . 3_666 ?
C12 Cl12 K4 87.4(3) . . ?
C12 Cl13 K4 86.4(3) . . ?
C22 Cl22 K1 81.4(2) . . ?
C22 Cl23 K1 89.8(2) . . ?
C32 Cl32 K2 93.7(3) . . ?
C42 Cl41 K4 102.8(3) . 3_667 ?
C42 Cl42 K3 90.8(3) . . ?
C42 Cl43 K3 83.9(3) . . ?
C52 Cl51 K2 109.6(4) . 3_667 ?
C52 Cl53 K3 119.9(4) . . ?
C62 Cl63 K1 109.0(3) . . ?
C72 Cl71 K3 103.7(3) . 3_666 ?
C72 Cl73 K2 108.2(3) . 4_665 ?
Np1 O1 K4 110.1(2) . . ?
Np1 O1 K2 107.3(2) . . ?
K4 O1 K2 137.91(16) . . ?
Np1 O2 K1 109.2(2) . . ?
Np1 O2 K3 112.6(2) . . ?
K1 O2 K3 135.42(15) . . ?
C11 O11 Np1 126.2(4) . . ?
C11 O11 K4 129.7(4) . . ?
Np1 O11 K4 104.09(16) . . ?
C11 O12 K3 141.6(5) . 3_666 ?
C11 O12 K1 131.5(5) . . ?
K3 O12 K1 86.97(15) 3_666 . ?
C21 O21 Np1 125.5(4) . . ?
C21 O21 K1 129.5(4) . . ?
Np1 O21 K1 101.69(16) . . ?
C21 O22 K2 136.2(5) . . ?
C31 O31 Np1 124.1(4) . . ?
C31 O31 K2 131.6(4) . . ?
Np1 O31 K2 101.70(16) . . ?
C31 O32 K1 134.1(5) . . ?
C41 O41 Np1 124.2(4) . . ?
C41 O41 K3 131.8(4) . . ?
Np1 O41 K3 103.86(16) . . ?
C41 O42 K4 136.7(5) . 3_667 ?
C41 O42 K2 135.6(5) . . ?
K4 O42 K2 87.72(16) 3_667 . ?
C51 O51 Np1 132.0(5) . . ?
C51 O52 K4 126.4(5) . . ?
C51 O52 K2 142.3(6) . 3_667 ?
K4 O52 K2 88.65(17) . 3_667 ?
C61 O61 K1 142.0(5) . . ?
C61 O61 H72 113(3) . . ?
K1 O61 H72 99(3) . . ?
C61 O62 K4 152.2(5) . 2_646 ?
C61 O62 K2 126.6(5) . 4_665 ?
K4 O62 K2 80.82(15) 2_646 4_665 ?
C71 O71 K3 150.2(5) . 3_666 ?
C71 O71 K1 123.1(5) . . ?
K3 O71 K1 85.53(16) 3_666 . ?
C71 O72 K2 145.4(5) . 4_665 ?
C71 O72 H72 111(4) . . ?
K2 O72 H72 97(4) 4_665 . ?
K1 O1W K3 90.3(2) . 3_666 ?
K1 O1W H1A 90.4(5) . . ?
K3 O1W H1A 117.6(6) 3_666 . ?
K1 O1W H1B 164.0(6) . . ?
K3 O1W H1B 80.2(5) 3_666 . ?
H1A O1W H1B 105.4(7) . . ?
K3 O2W H2A 170.4(9) . . ?
K3 O2W H2B 79.5(5) . . ?
H2A O2W H2B 105.2(8) . . ?
K4 O3W H3A 118.9(10) . . ?
K4 O3W H3B 101.4(8) . . ?
H3A O3W H3B 105.1(13) . . ?
O12 C11 O11 129.2(6) . . ?
O12 C11 C12 118.2(6) . . ?
O11 C11 C12 112.6(6) . . ?
C11 C12 Cl11 113.0(5) . . ?
C11 C12 Cl13 108.7(5) . . ?
Cl11 C12 Cl13 109.4(5) . . ?
C11 C12 Cl12 108.1(5) . . ?
Cl11 C12 Cl12 108.6(4) . . ?
Cl13 C12 Cl12 109.1(4) . . ?
O22 C21 O21 129.8(7) . . ?
O22 C21 C22 117.6(7) . . ?
O21 C21 C22 112.6(6) . . ?
C21 C22 Cl21 112.1(5) . . ?
C21 C22 Cl23 112.8(5) . . ?
Cl21 C22 Cl23 110.4(4) . . ?
C21 C22 Cl22 105.1(5) . . ?
Cl21 C22 Cl22 108.4(4) . . ?
Cl23 C22 Cl22 107.7(4) . . ?
O32 C31 O31 130.6(6) . . ?
O32 C31 C32 115.4(6) . . ?
O31 C31 C32 113.9(6) . . ?
C31 C32 Cl31 111.6(5) . . ?
C31 C32 Cl33 105.7(5) . . ?
Cl31 C32 Cl33 109.8(5) . . ?
C31 C32 Cl32 112.3(5) . . ?
Cl31 C32 Cl32 109.7(4) . . ?
Cl33 C32 Cl32 107.7(4) . . ?
O42 C41 O41 128.6(7) . . ?
O42 C41 C42 119.2(6) . . ?
O41 C41 C42 112.1(6) . . ?
C41 C42 Cl41 111.4(5) . . ?
C41 C42 Cl43 108.8(5) . . ?
Cl41 C42 Cl43 109.1(4) . . ?
C41 C42 Cl42 110.1(5) . . ?
Cl41 C42 Cl42 108.6(4) . . ?
Cl43 C42 Cl42 108.9(4) . . ?
O51 C51 O52 129.3(8) . . ?
O51 C51 C52 110.9(7) . . ?
O52 C51 C52 119.5(7) . . ?
O51 C51 C53 122.7(9) . . ?
O52 C51 C53 106.9(9) . . ?
C51 C52 Cl52 110.8(6) . . ?
C51 C52 Cl53 111.7(6) . . ?
Cl52 C52 Cl53 110.1(6) . . ?
C51 C52 Cl51 109.8(6) . . ?
Cl52 C52 Cl51 108.6(6) . . ?
Cl53 C52 Cl51 105.7(5) . . ?
C51 C53 Cl56 111.6(18) . . ?
C51 C53 Cl55 110.3(16) . . ?
Cl56 C53 Cl55 111.8(13) . . ?
C51 C53 Cl54 93.0(14) . . ?
Cl56 C53 Cl54 114.1(13) . . ?
Cl55 C53 Cl54 114.7(14) . . ?
O62 C61 O61 127.3(7) . . ?
O62 C61 C62 120.4(7) . . ?
O61 C61 C62 112.3(7) . . ?
C61 C62 Cl61 110.9(6) . . ?
C61 C62 Cl63 112.6(5) . . ?
Cl61 C62 Cl63 108.9(4) . . ?
C61 C62 Cl62 105.9(5) . . ?
Cl61 C62 Cl62 110.0(4) . . ?
Cl63 C62 Cl62 108.6(5) . . ?
O71 C71 O72 129.5(7) . . ?
O71 C71 C72 118.5(7) . . ?
O72 C71 C72 111.9(6) . . ?
C71 C72 Cl72 106.4(5) . . ?
C71 C72 Cl73 112.8(6) . . ?
Cl72 C72 Cl73 109.2(4) . . ?
C71 C72 Cl71 110.7(5) . . ?
Cl72 C72 Cl71 109.0(5) . . ?
Cl73 C72 Cl71 108.6(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O21 Np1 O1 K4 87.50(19) . . . . ?
O11 Np1 O1 K4 15.33(19) . . . . ?
O41 Np1 O1 K4 -129.04(19) . . . . ?
O51 Np1 O1 K4 -57.09(19) . . . . ?
O31 Np1 O1 K4 159.10(19) . . . . ?
K1 Np1 O1 K4 84.3(2) . . . . ?
K2 Np1 O1 K4 160.5(3) . . . . ?
K3 Np1 O1 K4 -109.55(18) . . . . ?
O21 Np1 O1 K2 -72.95(18) . . . . ?
O11 Np1 O1 K2 -145.13(19) . . . . ?
O41 Np1 O1 K2 70.51(19) . . . . ?
O51 Np1 O1 K2 142.46(17) . . . . ?
O31 Np1 O1 K2 -1.35(18) . . . . ?
K1 Np1 O1 K2 -76.2(2) . . . . ?
K4 Np1 O1 K2 -160.5(3) . . . . ?
K3 Np1 O1 K2 90.0(2) . . . . ?
O21 Np1 O2 K1 -2.26(18) . . . . ?
O11 Np1 O2 K1 69.96(19) . . . . ?
O41 Np1 O2 K1 -145.6(2) . . . . ?
O51 Np1 O2 K1 142.36(19) . . . . ?
O31 Np1 O2 K1 -73.85(18) . . . . ?
K2 Np1 O2 K1 -75.4(2) . . . . ?
K4 Np1 O2 K1 85.8(2) . . . . ?
K3 Np1 O2 K1 -164.1(3) . . . . ?
O21 Np1 O2 K3 161.85(19) . . . . ?
O11 Np1 O2 K3 -125.93(19) . . . . ?
O41 Np1 O2 K3 18.49(19) . . . . ?
O51 Np1 O2 K3 -53.53(19) . . . . ?
O31 Np1 O2 K3 90.25(19) . . . . ?
K1 Np1 O2 K3 164.1(3) . . . . ?
K2 Np1 O2 K3 88.7(2) . . . . ?
K4 Np1 O2 K3 -110.09(17) . . . . ?
K3 O12 C11 O11 139.8(7) 3_666 . . . ?
K1 O12 C11 O11 -40.2(11) . . . . ?
K3 O12 C11 C12 -40.7(11) 3_666 . . . ?
K1 O12 C11 C12 139.2(5) . . . . ?
Np1 O11 C11 O12 -6.1(11) . . . . ?
K4 O11 C11 O12 173.1(6) . . . . ?
Np1 O11 C11 C12 174.4(4) . . . . ?
K4 O11 C11 C12 -6.4(9) . . . . ?
O12 C11 C12 Cl11 3.0(9) . . . . ?
O11 C11 C12 Cl11 -177.5(5) . . . . ?
O12 C11 C12 Cl13 124.5(7) . . . . ?
O11 C11 C12 Cl13 -55.9(7) . . . . ?
O12 C11 C12 Cl12 -117.2(7) . . . . ?
O11 C11 C12 Cl12 62.4(7) . . . . ?
K3 Cl11 C12 C11 16.1(6) 3_666 . . . ?
K3 Cl11 C12 Cl13 -105.1(4) 3_666 . . . ?
K3 Cl11 C12 Cl12 136.0(3) 3_666 . . . ?
K4 Cl13 C12 C11 68.2(5) . . . . ?
K4 Cl13 C12 Cl11 -168.1(4) . . . . ?
K4 Cl13 C12 Cl12 -49.5(3) . . . . ?
K4 Cl12 C12 C11 -67.8(5) . . . . ?
K4 Cl12 C12 Cl11 169.3(4) . . . . ?
K4 Cl12 C12 Cl13 50.2(4) . . . . ?
K2 O22 C21 O21 33.3(13) . . . . ?
K2 O22 C21 C22 -145.5(5) . . . . ?
Np1 O21 C21 O22 9.7(11) . . . . ?
K1 O21 C21 O22 -145.8(7) . . . . ?
Np1 O21 C21 C22 -171.5(4) . . . . ?
K1 O21 C21 C22 33.1(8) . . . . ?
O22 C21 C22 Cl21 -22.9(9) . . . . ?
O21 C21 C22 Cl21 158.1(5) . . . . ?
O22 C21 C22 Cl23 -148.3(6) . . . . ?
O21 C21 C22 Cl23 32.7(8) . . . . ?
O22 C21 C22 Cl22 94.6(7) . . . . ?
O21 C21 C22 Cl22 -84.4(6) . . . . ?
K1 Cl23 C22 C21 -57.4(5) . . . . ?
K1 Cl23 C22 Cl21 176.3(4) . . . . ?
K1 Cl23 C22 Cl22 58.1(3) . . . . ?
K1 Cl22 C22 C21 67.5(4) . . . . ?
K1 Cl22 C22 Cl21 -172.4(4) . . . . ?
K1 Cl22 C22 Cl23 -53.0(3) . . . . ?
K1 O32 C31 O31 33.6(12) . . . . ?
K1 O32 C31 C32 -144.5(5) . . . . ?
Np1 O31 C31 O32 11.9(11) . . . . ?
K2 O31 C31 O32 -146.3(6) . . . . ?
Np1 O31 C31 C32 -170.0(4) . . . . ?
K2 O31 C31 C32 31.9(8) . . . . ?
O32 C31 C32 Cl31 -29.1(9) . . . . ?
O31 C31 C32 Cl31 152.5(6) . . . . ?
O32 C31 C32 Cl33 90.2(7) . . . . ?
O31 C31 C32 Cl33 -88.3(6) . . . . ?
O32 C31 C32 Cl32 -152.7(6) . . . . ?
O31 C31 C32 Cl32 28.9(8) . . . . ?
K2 Cl32 C32 C31 -52.5(5) . . . . ?
K2 Cl32 C32 Cl31 -177.2(4) . . . . ?
K2 Cl32 C32 Cl33 63.4(4) . . . . ?
K4 O42 C41 O41 139.7(6) 3_667 . . . ?
K2 O42 C41 O41 -43.9(12) . . . . ?
K4 O42 C41 C42 -43.5(11) 3_667 . . . ?
K2 O42 C41 C42 133.0(6) . . . . ?
Np1 O41 C41 O42 -1.5(11) . . . . ?
K3 O41 C41 O42 173.5(6) . . . . ?
Np1 O41 C41 C42 -178.5(4) . . . . ?
K3 O41 C41 C42 -3.5(9) . . . . ?
O42 C41 C42 Cl41 0.5(9) . . . . ?
O41 C41 C42 Cl41 177.8(5) . . . . ?
O42 C41 C42 Cl43 120.8(7) . . . . ?
O41 C41 C42 Cl43 -61.9(7) . . . . ?
O42 C41 C42 Cl42 -120.0(7) . . . . ?
O41 C41 C42 Cl42 57.3(8) . . . . ?
K4 Cl41 C42 C41 22.2(6) 3_667 . . . ?
K4 Cl41 C42 Cl43 -98.0(3) 3_667 . . . ?
K4 Cl41 C42 Cl42 143.5(3) 3_667 . . . ?
K3 Cl43 C42 C41 70.5(5) . . . . ?
K3 Cl43 C42 Cl41 -167.9(4) . . . . ?
K3 Cl43 C42 Cl42 -49.6(3) . . . . ?
K3 Cl42 C42 C41 -65.7(5) . . . . ?
K3 Cl42 C42 Cl41 172.2(4) . . . . ?
K3 Cl42 C42 Cl43 53.5(3) . . . . ?
Np1 O51 C51 O52 10.9(13) . . . . ?
Np1 O51 C51 C52 -175.0(4) . . . . ?
Np1 O51 C51 C53 -154.9(8) . . . . ?
K4 O52 C51 O51 43.3(13) . . . . ?
K2 O52 C51 O51 -161.5(6) 3_667 . . . ?
K4 O52 C51 C52 -130.3(6) . . . . ?
K2 O52 C51 C52 25.0(14) 3_667 . . . ?
K4 O52 C51 C53 -149.1(8) . . . . ?
K2 O52 C51 C53 6.1(13) 3_667 . . . ?
O51 C51 C52 Cl52 -77.2(7) . . . . ?
O52 C51 C52 Cl52 97.5(8) . . . . ?
O51 C51 C52 Cl53 46.0(8) . . . . ?
O52 C51 C52 Cl53 -139.4(7) . . . . ?
O51 C51 C52 Cl51 162.9(6) . . . . ?
O52 C51 C52 Cl51 -22.5(10) . . . . ?
K3 Cl53 C52 C51 -35.7(7) . . . . ?
K3 Cl53 C52 Cl52 87.8(6) . . . . ?
K3 Cl53 C52 Cl51 -155.0(4) . . . . ?
K2 Cl51 C52 C51 14.1(6) 3_667 . . . ?
K2 Cl51 C52 Cl52 -107.1(6) 3_667 . . . ?
K2 Cl51 C52 Cl53 134.7(5) 3_667 . . . ?
O51 C51 C53 Cl56 0.0(15) . . . . ?
O52 C51 C53 Cl56 -168.6(10) . . . . ?
O51 C51 C53 Cl55 124.9(11) . . . . ?
O52 C51 C53 Cl55 -43.7(13) . . . . ?
O51 C51 C53 Cl54 -117.3(10) . . . . ?
O52 C51 C53 Cl54 74.1(10) . . . . ?
K2 Cl55 C53 C51 53.0(13) 3_667 . . . ?
K2 Cl55 C53 Cl56 177.8(17) 3_667 . . . ?
K2 Cl55 C53 Cl54 -50(2) 3_667 . . . ?
K4 O62 C61 O61 160.9(7) 2_646 . . . ?
K2 O62 C61 O61 -29.3(11) 4_665 . . . ?
K4 O62 C61 C62 -21.9(15) 2_646 . . . ?
K2 O62 C61 C62 148.0(5) 4_665 . . . ?
K1 O61 C61 O62 -138.4(7) . . . . ?
K1 O61 C61 C62 44.2(10) . . . . ?
O62 C61 C62 Cl61 26.3(9) . . . . ?
O61 C61 C62 Cl61 -156.0(5) . . . . ?
O62 C61 C62 Cl63 148.5(6) . . . . ?
O61 C61 C62 Cl63 -33.8(8) . . . . ?
O62 C61 C62 Cl62 -93.0(8) . . . . ?
O61 C61 C62 Cl62 84.7(7) . . . . ?
K1 Cl63 C62 C61 19.2(6) . . . . ?
K1 Cl63 C62 Cl61 142.6(3) . . . . ?
K1 Cl63 C62 Cl62 -97.7(4) . . . . ?
K3 O71 C71 O72 -164.1(6) 3_666 . . . ?
K1 O71 C71 O72 34.3(11) . . . . ?
K3 O71 C71 C72 20.1(14) 3_666 . . . ?
K1 O71 C71 C72 -141.5(5) . . . . ?
K2 O72 C71 O71 139.4(7) 4_665 . . . ?
K2 O72 C71 C72 -44.6(11) 4_665 . . . ?
O71 C71 C72 Cl72 90.8(7) . . . . ?
O72 C71 C72 Cl72 -85.7(7) . . . . ?
O71 C71 C72 Cl73 -149.5(6) . . . . ?
O72 C71 C72 Cl73 34.0(8) . . . . ?
O71 C71 C72 Cl71 -27.6(8) . . . . ?
O72 C71 C72 Cl71 155.9(5) . . . . ?
K2 Cl73 C72 C71 -20.4(6) 4_665 . . . ?
K2 Cl73 C72 Cl72 97.6(4) 4_665 . . . ?
K2 Cl73 C72 Cl71 -143.6(3) 4_665 . . . ?
K3 Cl71 C72 C71 22.3(6) 3_666 . . . ?
K3 Cl71 C72 Cl72 -94.4(4) 3_666 . . . ?
K3 Cl71 C72 Cl73 146.7(3) 3_666 . . . ?

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
_geom_hbond_publ_flag
O72 H72 O61 1.07(8) 1.39(8) 2.457(7) 176(7) . yes

_refine_diff_density_max         2.119
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.154



####################################################################### 
# 
# 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_s230
_database_code_depnum_ccdc_archive 'CCDC 1956982'
loop_
_audit_author_name
_audit_author_address
'Mikhail S. Grigoriev'
;Russian academy of sciences A N Frumkin Institute of Physical Chemistry and Electrochemistry
Russia
;
_audit_update_record             
;
2020-11-13 deposited with the CCDC.	2021-02-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H4 Cl21 Cs3 O17 U'
_chemical_formula_weight         1825.38

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs -0.3680 2.1192 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

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

_cell_length_a                   13.7304(4)
_cell_length_b                   13.8612(4)
_cell_length_c                   24.7926(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4718.5(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9663
_cell_measurement_theta_min      2.66
_cell_measurement_theta_max      28.59

_exptl_crystal_description       fragment
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.570
_exptl_crystal_F_000             3352
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.180
_exptl_absorpt_coefficient_mu    6.968
_shelx_estimated_absorpt_T_min   0.158
_shelx_estimated_absorpt_T_max   0.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.190
_exptl_absorpt_correction_T_max  0.367
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  
'Bruker KAPPA APEX II area-detector diffractometer'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            54556
_diffrn_reflns_av_unetI/netI     0.0647
_diffrn_reflns_av_R_equivalents  0.0651
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         4.114
_diffrn_reflns_theta_max         30.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             13650
_reflns_number_gt                11298
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.818
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.996

_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component inversion twin.
 The structure gas pseudosymmetry Pnma. The orientaion of two 
 trichloroacetate anions is in contradiction with Pnma symmetry.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0161P)²+0.2979P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.494(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         13650
_refine_ls_number_parameters     538
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0358
_refine_ls_wR_factor_ref         0.0608
_refine_ls_wR_factor_gt          0.0567
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.022
_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 0.47922(2) 0.24828(2) 0.25175(2) 0.01258(5) Uani 1 1 d . . . . .
Cs1 Cs 0.40166(4) 0.47009(4) 0.14269(2) 0.02192(11) Uani 1 1 d . . . . .
Cs2 Cs 0.44747(4) 0.46039(4) 0.37061(2) 0.02143(11) Uani 1 1 d . . . . .
Cs3 Cs 0.31089(4) -0.01064(3) 0.25626(2) 0.01808(10) Uani 1 1 d . . . . .
Cl11 Cl 0.04910(15) 0.33187(16) 0.25052(14) 0.0494(7) Uani 1 1 d . . . . .
Cl12 Cl 0.1161(2) 0.1601(2) 0.19700(11) 0.0470(7) Uani 1 1 d . . . . .
Cl13 Cl 0.12349(17) 0.1745(2) 0.31222(10) 0.0373(6) Uani 1 1 d . . . . .
Cl2A Cl 0.7633(7) 0.2094(8) 0.4237(4) 0.053(3) Uani 0.5 1 d D . P . .
Cl2B Cl 0.7191(5) 0.2079(8) 0.4265(4) 0.0321(17) Uani 0.5 1 d D . P . .
Cl2C Cl 0.8738(4) 0.2357(4) 0.3503(3) 0.0325(15) Uani 0.5 1 d D . P . .
Cl2D Cl 0.8653(5) 0.2754(6) 0.3280(3) 0.052(2) Uani 0.5 1 d D . P . .
Cl23 Cl 0.73898(19) 0.39635(17) 0.38053(10) 0.0363(6) Uani 1 1 d D . . . .
Cl31 Cl 0.82923(15) 0.28158(17) 0.17944(9) 0.0273(5) Uani 1 1 d . . . . .
Cl32 Cl 0.77586(17) 0.21168(17) 0.07357(9) 0.0284(5) Uani 1 1 d . . . . .
Cl33 Cl 0.70903(16) 0.39770(15) 0.10815(8) 0.0245(5) Uani 1 1 d . . . . .
Cl41 Cl 0.2724(2) 0.2745(2) 0.42694(10) 0.0501(8) Uani 1 1 d . . . . .
Cl42 Cl 0.4700(2) 0.2567(2) 0.46289(9) 0.0530(8) Uani 1 1 d . . . . .
Cl43 Cl 0.3420(2) 0.09425(18) 0.46916(9) 0.0367(6) Uani 1 1 d . . . . .
Cl51 Cl 0.25015(19) 0.2710(2) 0.07886(9) 0.0395(7) Uani 1 1 d . . . . .
Cl52 Cl 0.33615(19) 0.09622(17) 0.03916(8) 0.0313(6) Uani 1 1 d . . . . .
Cl53 Cl 0.4513(2) 0.26835(18) 0.04623(8) 0.0375(6) Uani 1 1 d . . . . .
Cl61 Cl 0.10892(16) 0.4704(2) 0.00885(8) 0.0374(6) Uani 1 1 d . . . . .
Cl62 Cl -0.05667(17) 0.56029(18) 0.05961(9) 0.0324(5) Uani 1 1 d . . . . .
Cl63 Cl -0.01236(17) 0.35919(17) 0.07969(9) 0.0304(5) Uani 1 1 d . . . . .
Cl71 Cl 0.15070(16) 0.49128(17) 0.48328(8) 0.0279(5) Uani 1 1 d . . . . .
Cl72 Cl 0.02298(18) 0.37598(17) 0.41712(9) 0.0333(5) Uani 1 1 d . . . . .
Cl73 Cl -0.01777(17) 0.57765(18) 0.43367(9) 0.0316(5) Uani 1 1 d . . . . .
O1 O 0.4620(3) 0.3751(3) 0.2538(2) 0.0152(10) Uani 1 1 d . . . . .
O2 O 0.4997(3) 0.1230(3) 0.2512(2) 0.0168(11) Uani 1 1 d . . . . .
O11 O 0.3073(3) 0.2177(3) 0.2561(2) 0.0158(11) Uani 1 1 d . . . . .
O12 O 0.2528(4) 0.3636(4) 0.2319(2) 0.0275(15) Uani 1 1 d . . . . .
O21 O 0.6162(4) 0.2921(4) 0.3089(2) 0.0200(13) Uani 1 1 d . . . . .
O22 O 0.6904(5) 0.1514(4) 0.3088(3) 0.0360(16) Uani 1 1 d . . . . .
O31 O 0.6117(4) 0.2849(4) 0.1947(2) 0.0220(13) Uani 1 1 d . . . . .
O32 O 0.6136(4) 0.1584(4) 0.1391(3) 0.0358(16) Uani 1 1 d . . . . .
O41 O 0.4309(4) 0.2420(5) 0.34455(19) 0.0197(12) Uani 1 1 d . . . . .
O42 O 0.4036(4) 0.0855(4) 0.3592(2) 0.0213(12) Uani 1 1 d . . . . .
O51 O 0.4145(4) 0.2490(5) 0.16298(19) 0.0170(11) Uani 1 1 d . . . . .
O52 O 0.3752(4) 0.0933(4) 0.1522(2) 0.0211(13) Uani 1 1 d . . . . .
O61 O 0.1888(4) 0.4877(4) 0.1150(2) 0.0283(14) Uani 1 1 d . . . . .
O62 O 0.0492(5) 0.5207(5) 0.1584(2) 0.0324(16) Uani 1 1 d D . . . .
H62 H 0.093(7) 0.536(8) 0.184(4) 0.05(3) Uiso 1 1 d D . . . .
O71 O 0.2205(4) 0.4829(5) 0.3718(2) 0.0274(14) Uani 1 1 d . . . . .
O72 O 0.0849(4) 0.5454(5) 0.3356(2) 0.0263(15) Uani 1 1 d D . . . .
H72 H 0.114(9) 0.521(10) 0.307(4) 0.12(6) Uiso 1 1 d D . . . .
O1W O 0.1704(4) 0.5397(4) 0.2408(2) 0.0254(13) Uani 1 1 d D . . . .
H1A H 0.193(5) 0.483(2) 0.238(3) 0.038 Uiso 1 1 d D U . . .
H1B H 0.212(5) 0.575(4) 0.225(3) 0.038 Uiso 1 1 d D U . . .
C11 C 0.2424(5) 0.2798(5) 0.2468(3) 0.0176(15) Uani 1 1 d . . . . .
C12 C 0.1368(5) 0.2398(6) 0.2517(4) 0.0234(16) Uani 1 1 d . . . . .
C21 C 0.6803(6) 0.2350(6) 0.3235(3) 0.0171(17) Uani 1 1 d . . . . .
C22 C 0.7552(5) 0.2745(5) 0.3658(3) 0.024(2) Uani 1 1 d D . . . .
C31 C 0.6448(6) 0.2337(6) 0.1561(3) 0.0219(19) Uani 1 1 d . . . . .
C32 C 0.7359(5) 0.2773(6) 0.1289(3) 0.0196(18) Uani 1 1 d . . . . .
C41 C 0.4047(6) 0.1683(6) 0.3726(3) 0.0182(17) Uani 1 1 d . . . . .
C42 C 0.3736(7) 0.1962(7) 0.4305(3) 0.026(2) Uani 1 1 d . . . . .
C51 C 0.3848(5) 0.1762(6) 0.1367(3) 0.0147(16) Uani 1 1 d . . . . .
C52 C 0.3579(6) 0.2002(6) 0.0768(3) 0.0182(18) Uani 1 1 d . . . . .
C61 C 0.1022(6) 0.4969(6) 0.1177(3) 0.0215(18) Uani 1 1 d . . . . .
C62 C 0.0368(6) 0.4747(6) 0.0673(3) 0.0230(18) Uani 1 1 d . . . . .
C71 C 0.1374(6) 0.5072(6) 0.3748(3) 0.0213(18) Uani 1 1 d . . . . .
C72 C 0.0757(6) 0.4909(7) 0.4253(3) 0.0220(19) Uani 1 1 d . . . . .


_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 O2 1.760(5) . ?
U1 O1 1.774(5) . ?
U1 O31 2.359(5) . ?
U1 O51 2.373(5) . ?
U1 O41 2.396(5) . ?
U1 O11 2.400(4) . ?
U1 O21 2.431(5) . ?
U1 Cs2 4.1854(6) . ?
U1 Cs1 4.2307(6) . ?
U1 Cs3 4.2702(5) . ?
U1 Cs3 4.4171(5) 3_655 ?
U1 Cs1 4.9388(6) 3_645 ?
Cs1 O61 3.012(6) . ?
Cs1 O22 3.059(7) 3_655 ?
Cs1 O51 3.110(6) . ?
Cs1 O42 3.116(6) 3_655 ?
Cs1 O1 3.163(5) . ?
Cs1 O12 3.355(6) . ?
Cs1 O2 3.640(5) 3_655 ?
Cs1 Cl53 3.742(2) . ?
Cs1 Cl51 3.801(3) . ?
Cs1 C41 3.841(8) 3_655 ?
Cs1 Cl71 4.053(2) 2_564 ?
Cs1 Cl2B 4.069(11) 3_655 ?
Cs2 O32 2.880(6) 3_655 ?
Cs2 O41 3.104(7) . ?
Cs2 O52 3.105(6) 3_655 ?
Cs2 O71 3.132(5) . ?
Cs2 O1 3.135(5) . ?
Cs2 O21 3.626(6) . ?
Cs2 Cl61 3.642(2) 2_565 ?
Cs2 Cl42 3.647(3) . ?
Cs2 C51 3.779(7) 3_655 ?
Cs2 Cl41 3.790(3) . ?
Cs2 Cl23 4.107(3) . ?
Cs3 O52 3.084(5) . ?
Cs3 O42 3.147(6) . ?
Cs3 O11 3.166(5) . ?
Cs3 O2 3.189(4) . ?
Cs3 O31 3.261(6) 3_645 ?
Cs3 O21 3.329(6) 3_645 ?
Cs3 O1 3.507(5) 3_645 ?
Cs3 Cl33 3.604(2) 3_645 ?
Cs3 Cl23 3.692(2) 3_645 ?
Cs3 Cl31 3.813(2) 3_645 ?
Cs3 Cl12 3.862(3) . ?
Cs3 Cl13 3.890(3) . ?
Cl11 C12 1.755(8) . ?
Cl12 C12 1.772(9) . ?
Cl13 C12 1.762(9) . ?
Cl2A Cl2B 0.612(11) . ?
Cl2A C22 1.699(12) . ?
Cl2A Cl2C 2.398(12) . ?
Cl2B C22 1.834(11) . ?
Cl2C Cl2D 0.788(8) . ?
Cl2C C22 1.757(9) . ?
Cl2D C22 1.778(9) . ?
Cl23 C22 1.742(8) . ?
Cl31 C32 1.793(8) . ?
Cl32 C32 1.735(8) . ?
Cl33 C32 1.785(8) . ?
Cl41 C42 1.766(10) . ?
Cl42 C42 1.760(9) . ?
Cl43 C42 1.762(9) . ?
Cl51 C52 1.776(9) . ?
Cl52 C52 1.743(8) . ?
Cl53 C52 1.764(8) . ?
Cl61 C62 1.757(8) . ?
Cl62 C62 1.758(9) . ?
Cl63 C62 1.764(9) . ?
Cl71 C72 1.767(8) . ?
Cl72 C72 1.762(9) . ?
Cl73 C72 1.771(9) . ?
O11 C11 1.260(8) . ?
O12 C11 1.227(8) . ?
O21 C21 1.239(9) . ?
O22 C21 1.222(10) . ?
O31 C31 1.276(9) . ?
O32 C31 1.203(9) . ?
O41 C41 1.288(9) . ?
O42 C41 1.195(9) . ?
O51 C51 1.268(9) . ?
O52 C51 1.219(9) . ?
O61 C61 1.197(9) . ?
O62 C61 1.288(9) . ?
O62 H62 0.89(8) . ?
O71 C71 1.192(9) . ?
O72 C71 1.321(9) . ?
O72 H72 0.89(8) . ?
O1W H1A 0.84(3) . ?
O1W H1B 0.84(3) . ?
C11 C12 1.557(10) . ?
C21 C22 1.568(11) . ?
C31 C32 1.544(11) . ?
C41 C42 1.548(11) . ?
C51 C52 1.566(11) . ?
C61 C62 1.569(11) . ?
C71 C72 1.528(11) . ?

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
O2 U1 O1 178.1(2) . . ?
O2 U1 O31 94.8(2) . . ?
O1 U1 O31 84.6(2) . . ?
O2 U1 O51 93.3(2) . . ?
O1 U1 O51 88.4(2) . . ?
O31 U1 O51 74.46(18) . . ?
O2 U1 O41 90.9(2) . . ?
O1 U1 O41 88.4(2) . . ?
O31 U1 O41 142.81(18) . . ?
O51 U1 O41 141.90(16) . . ?
O2 U1 O11 89.05(18) . . ?
O1 U1 O11 92.42(19) . . ?
O31 U1 O11 145.40(18) . . ?
O51 U1 O11 71.00(17) . . ?
O41 U1 O11 71.23(18) . . ?
O2 U1 O21 97.3(2) . . ?
O1 U1 O21 80.7(2) . . ?
O31 U1 O21 72.46(17) . . ?
O51 U1 O21 145.94(18) . . ?
O41 U1 O21 70.36(18) . . ?
O11 U1 O21 141.13(18) . . ?
O2 U1 Cs2 135.70(19) . . ?
O1 U1 Cs2 43.15(17) . . ?
O31 U1 Cs2 110.54(14) . . ?
O51 U1 Cs2 127.64(15) . . ?
O41 U1 Cs2 47.20(16) . . ?
O11 U1 Cs2 89.42(12) . . ?
O21 U1 Cs2 59.66(13) . . ?
O2 U1 Cs1 138.81(19) . . ?
O1 U1 Cs1 42.64(17) . . ?
O31 U1 Cs1 69.80(14) . . ?
O51 U1 Cs1 46.36(16) . . ?
O41 U1 Cs1 124.78(15) . . ?
O11 U1 Cs1 84.80(12) . . ?
O21 U1 Cs1 112.65(14) . . ?
Cs2 U1 Cs1 85.024(12) . . ?
O2 U1 Cs3 42.02(14) . . ?
O1 U1 Cs3 139.43(15) . . ?
O31 U1 Cs3 127.88(14) . . ?
O51 U1 Cs3 79.95(15) . . ?
O41 U1 Cs3 78.14(15) . . ?
O11 U1 Cs3 47.03(11) . . ?
O21 U1 Cs3 127.85(13) . . ?
Cs2 U1 Cs3 121.039(12) . . ?
Cs1 U1 Cs3 119.427(11) . . ?
O2 U1 Cs3 129.95(14) . 3_655 ?
O1 U1 Cs3 48.62(15) . 3_655 ?
O31 U1 Cs3 46.14(14) . 3_655 ?
O51 U1 Cs3 101.48(14) . 3_655 ?
O41 U1 Cs3 104.55(15) . 3_655 ?
O11 U1 Cs3 140.99(11) . 3_655 ?
O21 U1 Cs3 48.12(13) . 3_655 ?
Cs2 U1 Cs3 64.418(10) . 3_655 ?
Cs1 U1 Cs3 65.521(10) . 3_655 ?
Cs3 U1 Cs3 171.938(10) . 3_655 ?
O2 U1 Cs1 34.97(19) . 3_645 ?
O1 U1 Cs1 143.39(17) . 3_645 ?
O31 U1 Cs1 103.31(14) . 3_645 ?
O51 U1 Cs1 128.23(16) . 3_645 ?
O41 U1 Cs1 63.55(15) . 3_645 ?
O11 U1 Cs1 99.45(12) . 3_645 ?
O21 U1 Cs1 68.32(14) . 3_645 ?
Cs2 U1 Cs1 102.116(11) . 3_645 ?
Cs1 U1 Cs1 171.655(9) . 3_645 ?
Cs3 U1 Cs1 60.605(9) . 3_645 ?
Cs3 U1 Cs1 113.481(10) 3_655 3_645 ?
O61 Cs1 O22 67.78(16) . 3_655 ?
O61 Cs1 O51 99.88(15) . . ?
O22 Cs1 O51 140.29(16) 3_655 . ?
O61 Cs1 O42 141.97(16) . 3_655 ?
O22 Cs1 O42 86.49(16) 3_655 3_655 ?
O51 Cs1 O42 117.35(14) . 3_655 ?
O61 Cs1 O1 119.07(14) . . ?
O22 Cs1 O1 96.22(15) 3_655 . ?
O51 Cs1 O1 55.53(12) . . ?
O42 Cs1 O1 90.11(13) 3_655 . ?
O61 Cs1 O12 66.07(15) . . ?
O22 Cs1 O12 81.41(16) 3_655 . ?
O51 Cs1 O12 59.62(13) . . ?
O42 Cs1 O12 139.34(14) 3_655 . ?
O1 Cs1 O12 53.28(13) . . ?
O61 Cs1 O2 118.58(13) . 3_655 ?
O22 Cs1 O2 52.52(13) 3_655 3_655 ?
O51 Cs1 O2 115.82(12) . 3_655 ?
O42 Cs1 O2 52.59(13) 3_655 3_655 ?
O1 Cs1 O2 61.03(11) . 3_655 ?
O12 Cs1 O2 90.36(13) . 3_655 ?
O61 Cs1 Cl53 95.27(12) . . ?
O22 Cs1 Cl53 160.09(12) 3_655 . ?
O51 Cs1 Cl53 49.97(10) . . ?
O42 Cs1 Cl53 102.59(11) 3_655 . ?
O1 Cs1 Cl53 101.39(9) . . ?
O12 Cs1 Cl53 101.74(10) . . ?
O2 Cs1 Cl53 146.03(8) 3_655 . ?
O61 Cs1 Cl51 55.45(12) . . ?
O22 Cs1 Cl51 122.26(12) 3_655 . ?
O51 Cs1 Cl51 51.92(10) . . ?
O42 Cs1 Cl51 146.74(11) 3_655 . ?
O1 Cs1 Cl51 101.74(9) . . ?
O12 Cs1 Cl51 67.76(11) . . ?
O2 Cs1 Cl51 158.02(9) 3_655 . ?
Cl53 Cs1 Cl51 44.85(6) . . ?
O61 Cs1 C41 126.25(17) . 3_655 ?
O22 Cs1 C41 74.77(17) 3_655 3_655 ?
O51 Cs1 C41 132.93(15) . 3_655 ?
O42 Cs1 C41 15.77(15) 3_655 3_655 ?
O1 Cs1 C41 101.68(15) . 3_655 ?
O12 Cs1 C41 143.28(16) . 3_655 ?
O2 Cs1 C41 52.95(15) 3_655 3_655 ?
Cl53 Cs1 C41 110.20(13) . 3_655 ?
Cl51 Cs1 C41 148.97(13) . 3_655 ?
O61 Cs1 Cl71 66.12(11) . 2_564 ?
O22 Cs1 Cl71 101.61(12) 3_655 2_564 ?
O51 Cs1 Cl71 107.34(9) . 2_564 ?
O42 Cs1 Cl71 94.02(11) 3_655 2_564 ?
O1 Cs1 Cl71 161.91(9) . 2_564 ?
O12 Cs1 Cl71 126.38(10) . 2_564 ?
O2 Cs1 Cl71 133.95(9) 3_655 2_564 ?
Cl53 Cs1 Cl71 60.51(5) . 2_564 ?
Cl51 Cs1 Cl71 65.97(5) . 2_564 ?
C41 Cs1 Cl71 86.11(12) 3_655 2_564 ?
O61 Cs1 Cl2B 56.16(16) . 3_655 ?
O22 Cs1 Cl2B 48.07(17) 3_655 3_655 ?
O51 Cs1 Cl2B 152.81(14) . 3_655 ?
O42 Cs1 Cl2B 85.84(15) 3_655 3_655 ?
O1 Cs1 Cl2B 144.20(15) . 3_655 ?
O12 Cs1 Cl2B 112.73(15) . 3_655 ?
O2 Cs1 Cl2B 89.12(14) 3_655 3_655 ?
Cl53 Cs1 Cl2B 114.22(13) . 3_655 ?
Cl51 Cs1 Cl2B 100.93(12) . 3_655 ?
C41 Cs1 Cl2B 70.19(16) 3_655 3_655 ?
Cl71 Cs1 Cl2B 53.81(12) 2_564 3_655 ?
O32 Cs2 O41 152.96(16) 3_655 . ?
O32 Cs2 O52 69.35(16) 3_655 3_655 ?
O41 Cs2 O52 126.74(14) . 3_655 ?
O32 Cs2 O71 67.45(17) 3_655 . ?
O41 Cs2 O71 91.49(15) . . ?
O52 Cs2 O71 136.29(15) 3_655 . ?
O32 Cs2 O1 107.48(16) 3_655 . ?
O41 Cs2 O1 56.25(12) . . ?
O52 Cs2 O1 90.32(13) 3_655 . ?
O71 Cs2 O1 96.29(14) . . ?
O32 Cs2 O21 139.77(15) 3_655 . ?
O41 Cs2 O21 48.06(13) . . ?
O52 Cs2 O21 78.69(14) 3_655 . ?
O71 Cs2 O21 134.72(14) . . ?
O1 Cs2 O21 47.68(12) . . ?
O32 Cs2 Cl61 76.49(14) 3_655 2_565 ?
O41 Cs2 Cl61 115.92(10) . 2_565 ?
O52 Cs2 Cl61 100.48(11) 3_655 2_565 ?
O71 Cs2 Cl61 75.71(11) . 2_565 ?
O1 Cs2 Cl61 169.19(9) . 2_565 ?
O21 Cs2 Cl61 134.62(9) . 2_565 ?
O32 Cs2 Cl42 144.61(14) 3_655 . ?
O41 Cs2 Cl42 51.81(10) . . ?
O52 Cs2 Cl42 120.47(11) 3_655 . ?
O71 Cs2 Cl42 98.94(12) . . ?
O1 Cs2 Cl42 106.38(10) . . ?
O21 Cs2 Cl42 73.30(10) . . ?
Cl61 Cs2 Cl42 68.38(6) 2_565 . ?
O32 Cs2 C51 54.47(18) 3_655 3_655 ?
O41 Cs2 C51 143.77(15) . 3_655 ?
O52 Cs2 C51 17.05(14) 3_655 3_655 ?
O71 Cs2 C51 121.86(17) . 3_655 ?
O1 Cs2 C51 102.44(14) . 3_655 ?
O21 Cs2 C51 95.72(15) . 3_655 ?
Cl61 Cs2 C51 88.07(12) 2_565 3_655 ?
Cl42 Cs2 C51 126.24(13) . 3_655 ?
O32 Cs2 Cl41 119.61(13) 3_655 . ?
O41 Cs2 Cl41 50.75(10) . . ?
O52 Cs2 Cl41 165.40(11) 3_655 . ?
O71 Cs2 Cl41 55.45(12) . . ?
O1 Cs2 Cl41 97.14(10) . . ?
O21 Cs2 Cl41 97.10(10) . . ?
Cl61 Cs2 Cl41 72.38(6) 2_565 . ?
Cl42 Cs2 Cl41 45.30(6) . . ?
C51 Cs2 Cl41 160.41(12) 3_655 . ?
O32 Cs2 Cl23 119.65(13) 3_655 . ?
O41 Cs2 Cl23 82.71(10) . . ?
O52 Cs2 Cl23 51.33(11) 3_655 . ?
O71 Cs2 Cl23 172.12(12) . . ?
O1 Cs2 Cl23 84.95(9) . . ?
O21 Cs2 Cl23 42.58(9) . . ?
Cl61 Cs2 Cl23 101.99(5) 2_565 . ?
Cl42 Cs2 Cl23 73.28(6) . . ?
C51 Cs2 Cl23 65.18(12) 3_655 . ?
Cl41 Cs2 Cl23 116.69(6) . . ?
O32 Cs2 U1 129.84(14) 3_655 . ?
O41 Cs2 U1 34.50(9) . . ?
O52 Cs2 U1 101.94(10) 3_655 . ?
O71 Cs2 U1 100.39(11) . . ?
O1 Cs2 U1 22.76(9) . . ?
O21 Cs2 U1 35.36(8) . . ?
Cl61 Cs2 U1 150.41(5) 2_565 . ?
Cl42 Cs2 U1 83.62(5) . . ?
C51 Cs2 U1 117.31(11) 3_655 . ?
Cl41 Cs2 U1 81.26(4) . . ?
Cl23 Cs2 U1 77.81(3) . . ?
O52 Cs3 O42 111.37(13) . . ?
O52 Cs3 O11 62.36(14) . . ?
O42 Cs3 O11 65.42(13) . . ?
O52 Cs3 O2 57.50(15) . . ?
O42 Cs3 O2 57.12(15) . . ?
O11 Cs3 O2 55.37(11) . . ?
O52 Cs3 O31 128.63(14) . 3_645 ?
O42 Cs3 O31 86.22(14) . 3_645 ?
O11 Cs3 O31 150.97(14) . 3_645 ?
O2 Cs3 O31 104.75(13) . 3_645 ?
O52 Cs3 O21 83.79(14) . 3_645 ?
O42 Cs3 O21 128.26(14) . 3_645 ?
O11 Cs3 O21 145.59(13) . 3_645 ?
O2 Cs3 O21 102.31(13) . 3_645 ?
O31 Cs3 O21 50.89(12) 3_645 3_645 ?
O52 Cs3 O1 84.09(13) . 3_645 ?
O42 Cs3 O1 83.63(13) . 3_645 ?
O11 Cs3 O1 117.73(11) . 3_645 ?
O2 Cs3 O1 62.39(11) . 3_645 ?
O31 Cs3 O1 49.02(12) 3_645 3_645 ?
O21 Cs3 O1 47.72(12) 3_645 3_645 ?
O52 Cs3 Cl33 165.16(11) . 3_645 ?
O42 Cs3 Cl33 54.82(10) . 3_645 ?
O11 Cs3 Cl33 110.64(10) . 3_645 ?
O2 Cs3 Cl33 107.65(11) . 3_645 ?
O31 Cs3 Cl33 51.02(10) 3_645 3_645 ?
O21 Cs3 Cl33 100.71(10) 3_645 3_645 ?
O1 Cs3 Cl33 88.53(9) 3_645 3_645 ?
O52 Cs3 Cl23 56.49(11) . 3_645 ?
O42 Cs3 Cl23 165.34(11) . 3_645 ?
O11 Cs3 Cl23 110.19(10) . 3_645 ?
O2 Cs3 Cl23 108.51(11) . 3_645 ?
O31 Cs3 Cl23 95.69(11) 3_645 3_645 ?
O21 Cs3 Cl23 47.43(10) 3_645 3_645 ?
O1 Cs3 Cl23 86.68(9) 3_645 3_645 ?
Cl33 Cs3 Cl23 136.02(5) 3_645 3_645 ?
O52 Cs3 Cl31 147.91(11) . 3_645 ?
O42 Cs3 Cl31 100.66(10) . 3_645 ?
O11 Cs3 Cl31 138.42(9) . 3_645 ?
O2 Cs3 Cl31 149.94(10) . 3_645 ?
O31 Cs3 Cl31 49.63(10) 3_645 3_645 ?
O21 Cs3 Cl31 74.60(10) 3_645 3_645 ?
O1 Cs3 Cl31 97.89(8) 3_645 3_645 ?
Cl33 Cs3 Cl31 46.01(5) 3_645 3_645 ?
Cl23 Cs3 Cl31 91.53(5) 3_645 3_645 ?
O52 Cs3 Cl12 66.03(11) . . ?
O42 Cs3 Cl12 109.21(11) . . ?
O11 Cs3 Cl12 51.40(9) . . ?
O2 Cs3 Cl12 101.08(10) . . ?
O31 Cs3 Cl12 154.14(11) 3_645 . ?
O21 Cs3 Cl12 121.80(10) 3_645 . ?
O1 Cs3 Cl12 149.98(10) 3_645 . ?
Cl33 Cs3 Cl12 121.22(6) 3_645 . ?
Cl23 Cs3 Cl12 74.70(5) 3_645 . ?
Cl31 Cs3 Cl12 105.81(5) 3_645 . ?
O52 Cs3 Cl13 100.34(11) . . ?
O42 Cs3 Cl13 72.49(11) . . ?
O11 Cs3 Cl13 47.98(9) . . ?
O2 Cs3 Cl13 99.71(9) . . ?
O31 Cs3 Cl13 130.99(10) 3_645 . ?
O21 Cs3 Cl13 156.02(10) 3_645 . ?
O1 Cs3 Cl13 155.73(9) 3_645 . ?
Cl33 Cs3 Cl13 81.36(5) 3_645 . ?
Cl23 Cs3 Cl13 115.80(6) 3_645 . ?
Cl31 Cs3 Cl13 90.89(5) 3_645 . ?
Cl12 Cs3 Cl13 43.38(5) . . ?
C12 Cl12 Cs3 88.8(3) . . ?
C12 Cl13 Cs3 88.1(3) . . ?
Cl2B Cl2A C22 92.8(15) . . ?
Cl2B Cl2A Cl2C 135.9(18) . . ?
C22 Cl2A Cl2C 47.1(4) . . ?
Cl2A Cl2B C22 67.8(15) . . ?
Cl2A Cl2B Cs1 113(2) . 3_645 ?
C22 Cl2B Cs1 99.9(5) . 3_645 ?
Cl2D Cl2C C22 78.7(8) . . ?
Cl2D Cl2C Cl2A 123.0(9) . . ?
C22 Cl2C Cl2A 45.1(4) . . ?
Cl2C Cl2D C22 75.6(8) . . ?
C22 Cl23 Cs3 99.8(3) . 3_655 ?
C22 Cl23 Cs2 108.8(3) . . ?
Cs3 Cl23 Cs2 71.87(4) 3_655 . ?
C32 Cl31 Cs3 87.5(3) . 3_655 ?
C32 Cl33 Cs3 94.4(3) . 3_655 ?
C42 Cl41 Cs2 86.4(3) . . ?
C42 Cl42 Cs2 91.1(3) . . ?
C52 Cl51 Cs1 87.5(3) . . ?
C52 Cl53 Cs1 89.6(3) . . ?
C62 Cl61 Cs2 130.4(3) . 2_564 ?
C72 Cl71 Cs1 133.6(3) . 2_565 ?
U1 O1 Cs2 114.1(2) . . ?
U1 O1 Cs1 115.0(2) . . ?
Cs2 O1 Cs1 129.10(15) . . ?
U1 O1 Cs3 109.08(19) . 3_655 ?
Cs2 O1 Cs3 87.22(11) . 3_655 ?
Cs1 O1 Cs3 89.02(12) . 3_655 ?
U1 O2 Cs3 116.30(19) . . ?
U1 O2 Cs1 128.9(3) . 3_645 ?
Cs3 O2 Cs1 86.32(12) . 3_645 ?
C11 O11 U1 124.5(4) . . ?
C11 O11 Cs3 133.9(4) . . ?
U1 O11 Cs3 99.28(15) . . ?
C11 O12 Cs1 133.3(5) . . ?
C21 O21 U1 124.1(5) . . ?
C21 O21 Cs3 117.0(5) . 3_655 ?
U1 O21 Cs3 98.94(17) . 3_655 ?
C21 O21 Cs2 137.9(5) . . ?
U1 O21 Cs2 84.98(15) . . ?
Cs3 O21 Cs2 82.46(13) 3_655 . ?
C21 O22 Cs1 128.0(6) . 3_645 ?
C31 O31 U1 127.2(5) . . ?
C31 O31 Cs3 130.4(5) . 3_655 ?
U1 O31 Cs3 102.42(18) . 3_655 ?
C31 O32 Cs2 163.5(6) . 3_645 ?
C41 O41 U1 128.7(5) . . ?
C41 O41 Cs2 133.0(5) . . ?
U1 O41 Cs2 98.29(19) . . ?
C41 O42 Cs1 119.1(5) . 3_645 ?
C41 O42 Cs3 129.6(5) . . ?
Cs1 O42 Cs3 96.77(15) 3_645 . ?
C51 O51 U1 126.3(5) . . ?
C51 O51 Cs1 133.1(5) . . ?
U1 O51 Cs1 100.1(2) . . ?
C51 O52 Cs3 137.3(5) . . ?
C51 O52 Cs2 114.6(5) . 3_645 ?
Cs3 O52 Cs2 95.72(16) . 3_645 ?
C61 O61 Cs1 163.7(5) . . ?
C61 O62 H62 103(6) . . ?
C71 O71 Cs2 168.8(6) . . ?
C71 O72 H72 102(9) . . ?
H1A O1W H1B 105(4) . . ?
O12 C11 O11 128.3(7) . . ?
O12 C11 C12 117.9(7) . . ?
O11 C11 C12 113.7(6) . . ?
C11 C12 Cl11 112.3(5) . . ?
C11 C12 Cl13 110.2(6) . . ?
Cl11 C12 Cl13 108.4(4) . . ?
C11 C12 Cl12 108.2(6) . . ?
Cl11 C12 Cl12 109.3(4) . . ?
Cl13 C12 Cl12 108.4(4) . . ?
O22 C21 O21 126.9(7) . . ?
O22 C21 C22 117.1(7) . . ?
O21 C21 C22 116.0(7) . . ?
C21 C22 Cl2A 115.0(6) . . ?
C21 C22 Cl23 113.2(5) . . ?
Cl2A C22 Cl23 110.2(6) . . ?
C21 C22 Cl2C 110.8(6) . . ?
Cl2A C22 Cl2C 87.9(5) . . ?
Cl23 C22 Cl2C 117.5(5) . . ?
C21 C22 Cl2D 102.0(5) . . ?
Cl2A C22 Cl2D 113.2(6) . . ?
Cl23 C22 Cl2D 102.3(5) . . ?
Cl2C C22 Cl2D 25.7(3) . . ?
C21 C22 Cl2B 101.3(6) . . ?
Cl2A C22 Cl2B 19.5(4) . . ?
Cl23 C22 Cl2B 106.3(5) . . ?
Cl2C C22 Cl2B 106.1(5) . . ?
Cl2D C22 Cl2B 131.8(6) . . ?
O32 C31 O31 128.2(8) . . ?
O32 C31 C32 118.4(8) . . ?
O31 C31 C32 113.4(7) . . ?
C31 C32 Cl32 113.3(6) . . ?
C31 C32 Cl33 109.0(5) . . ?
Cl32 C32 Cl33 109.1(4) . . ?
C31 C32 Cl31 106.7(6) . . ?
Cl32 C32 Cl31 110.1(4) . . ?
Cl33 C32 Cl31 108.6(4) . . ?
O42 C41 O41 128.0(8) . . ?
O42 C41 C42 119.7(8) . . ?
O41 C41 C42 112.3(7) . . ?
O42 C41 Cs1 45.1(4) . 3_645 ?
O41 C41 Cs1 108.7(5) . 3_645 ?
C42 C41 Cs1 117.5(5) . 3_645 ?
C41 C42 Cl42 109.6(6) . . ?
C41 C42 Cl43 111.8(6) . . ?
Cl42 C42 Cl43 108.7(5) . . ?
C41 C42 Cl41 108.9(6) . . ?
Cl42 C42 Cl41 108.8(5) . . ?
Cl43 C42 Cl41 109.1(5) . . ?
O52 C51 O51 128.6(8) . . ?
O52 C51 C52 118.3(7) . . ?
O51 C51 C52 113.2(7) . . ?
O52 C51 Cs2 48.3(4) . 3_645 ?
O51 C51 Cs2 117.3(5) . 3_645 ?
C52 C51 Cs2 105.5(4) . 3_645 ?
C51 C52 Cl52 111.9(6) . . ?
C51 C52 Cl53 110.5(6) . . ?
Cl52 C52 Cl53 109.7(4) . . ?
C51 C52 Cl51 106.7(5) . . ?
Cl52 C52 Cl51 109.2(5) . . ?
Cl53 C52 Cl51 108.8(4) . . ?
O61 C61 O62 129.2(8) . . ?
O61 C61 C62 120.3(7) . . ?
O62 C61 C62 110.5(7) . . ?
C61 C62 Cl61 109.9(6) . . ?
C61 C62 Cl62 111.9(6) . . ?
Cl61 C62 Cl62 110.2(4) . . ?
C61 C62 Cl63 105.0(5) . . ?
Cl61 C62 Cl63 109.2(5) . . ?
Cl62 C62 Cl63 110.6(4) . . ?
O71 C71 O72 126.2(8) . . ?
O71 C71 C72 122.6(8) . . ?
O72 C71 C72 111.1(7) . . ?
C71 C72 Cl72 105.4(6) . . ?
C71 C72 Cl71 110.1(5) . . ?
Cl72 C72 Cl71 109.6(5) . . ?
C71 C72 Cl73 113.4(6) . . ?
Cl72 C72 Cl73 109.2(4) . . ?
Cl71 C72 Cl73 109.0(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl2C Cl2A Cl2B C22 -21(2) . . . . ?
C22 Cl2A Cl2B Cs1 91.8(10) . . . 3_645 ?
Cl2C Cl2A Cl2B Cs1 70(3) . . . 3_645 ?
Cl2A Cl2C Cl2D C22 -8.4(8) . . . . ?
O31 U1 O1 Cs2 -128.0(2) . . . . ?
O51 U1 O1 Cs2 157.5(2) . . . . ?
O41 U1 O1 Cs2 15.4(2) . . . . ?
O11 U1 O1 Cs2 86.6(2) . . . . ?
O21 U1 O1 Cs2 -54.9(2) . . . . ?
Cs1 U1 O1 Cs2 166.2(3) . . . . ?
Cs3 U1 O1 Cs2 85.0(3) . . . . ?
Cs3 U1 O1 Cs2 -95.7(2) 3_655 . . . ?
Cs1 U1 O1 Cs2 -22.8(4) 3_645 . . . ?
O31 U1 O1 Cs1 65.8(2) . . . . ?
O51 U1 O1 Cs1 -8.7(2) . . . . ?
O41 U1 O1 Cs1 -150.8(2) . . . . ?
O11 U1 O1 Cs1 -79.6(2) . . . . ?
O21 U1 O1 Cs1 138.9(2) . . . . ?
Cs2 U1 O1 Cs1 -166.2(3) . . . . ?
Cs3 U1 O1 Cs1 -81.2(3) . . . . ?
Cs3 U1 O1 Cs1 98.1(2) 3_655 . . . ?
Cs1 U1 O1 Cs1 170.94(6) 3_645 . . . ?
O31 U1 O1 Cs3 -32.3(2) . . . 3_655 ?
O51 U1 O1 Cs3 -106.9(2) . . . 3_655 ?
O41 U1 O1 Cs3 111.1(2) . . . 3_655 ?
O11 U1 O1 Cs3 -177.78(19) . . . 3_655 ?
O21 U1 O1 Cs3 40.72(19) . . . 3_655 ?
Cs2 U1 O1 Cs3 95.7(2) . . . 3_655 ?
Cs1 U1 O1 Cs3 -98.1(2) . . . 3_655 ?
Cs3 U1 O1 Cs3 -179.33(5) . . . 3_655 ?
Cs1 U1 O1 Cs3 72.8(3) 3_645 . . 3_655 ?
O31 U1 O2 Cs3 -145.7(2) . . . . ?
O51 U1 O2 Cs3 -71.1(2) . . . . ?
O41 U1 O2 Cs3 71.0(2) . . . . ?
O11 U1 O2 Cs3 -0.2(2) . . . . ?
O21 U1 O2 Cs3 141.4(2) . . . . ?
Cs2 U1 O2 Cs3 88.0(3) . . . . ?
Cs1 U1 O2 Cs3 -81.2(3) . . . . ?
Cs3 U1 O2 Cs3 -179.00(5) 3_655 . . . ?
Cs1 U1 O2 Cs3 107.9(4) 3_645 . . . ?
O31 U1 O2 Cs1 106.4(3) . . . 3_645 ?
O51 U1 O2 Cs1 -179.0(2) . . . 3_645 ?
O41 U1 O2 Cs1 -36.9(2) . . . 3_645 ?
O11 U1 O2 Cs1 -108.1(2) . . . 3_645 ?
O21 U1 O2 Cs1 33.5(3) . . . 3_645 ?
Cs2 U1 O2 Cs1 -19.9(4) . . . 3_645 ?
Cs1 U1 O2 Cs1 170.94(6) . . . 3_645 ?
Cs3 U1 O2 Cs1 -107.9(4) . . . 3_645 ?
Cs3 U1 O2 Cs1 73.1(3) 3_655 . . 3_645 ?
Cs1 O12 C11 O11 40.5(13) . . . . ?
Cs1 O12 C11 C12 -134.9(6) . . . . ?
U1 O11 C11 O12 3.5(13) . . . . ?
Cs3 O11 C11 O12 -155.7(6) . . . . ?
U1 O11 C11 C12 179.1(5) . . . . ?
Cs3 O11 C11 C12 19.9(11) . . . . ?
O12 C11 C12 Cl11 -14.6(11) . . . . ?
O11 C11 C12 Cl11 169.3(6) . . . . ?
O12 C11 C12 Cl13 -135.6(7) . . . . ?
O11 C11 C12 Cl13 48.3(9) . . . . ?
O12 C11 C12 Cl12 106.1(7) . . . . ?
O11 C11 C12 Cl12 -70.0(8) . . . . ?
Cs3 Cl13 C12 C11 -65.0(5) . . . . ?
Cs3 Cl13 C12 Cl11 171.8(4) . . . . ?
Cs3 Cl13 C12 Cl12 53.3(3) . . . . ?
Cs3 Cl12 C12 C11 65.7(5) . . . . ?
Cs3 Cl12 C12 Cl11 -171.8(4) . . . . ?
Cs3 Cl12 C12 Cl13 -53.8(3) . . . . ?
Cs1 O22 C21 O21 -88.0(10) 3_645 . . . ?
Cs1 O22 C21 C22 91.3(8) 3_645 . . . ?
U1 O21 C21 O22 6.3(12) . . . . ?
Cs3 O21 C21 O22 -117.4(8) 3_655 . . . ?
Cs2 O21 C21 O22 132.5(8) . . . . ?
U1 O21 C21 C22 -172.9(4) . . . . ?
Cs3 O21 C21 C22 63.4(7) 3_655 . . . ?
Cs2 O21 C21 C22 -46.7(10) . . . . ?
O22 C21 C22 Cl2A -55.9(10) . . . . ?
O21 C21 C22 Cl2A 123.4(8) . . . . ?
O22 C21 C22 Cl23 176.1(6) . . . . ?
O21 C21 C22 Cl23 -4.6(9) . . . . ?
O22 C21 C22 Cl2C 41.7(9) . . . . ?
O21 C21 C22 Cl2C -139.0(6) . . . . ?
O22 C21 C22 Cl2D 66.9(8) . . . . ?
O21 C21 C22 Cl2D -113.7(7) . . . . ?
O22 C21 C22 Cl2B -70.5(8) . . . . ?
O21 C21 C22 Cl2B 108.8(7) . . . . ?
Cl2B Cl2A C22 C21 -48(2) . . . . ?
Cl2C Cl2A C22 C21 111.9(7) . . . . ?
Cl2B Cl2A C22 Cl23 82(2) . . . . ?
Cl2C Cl2A C22 Cl23 -118.5(6) . . . . ?
Cl2B Cl2A C22 Cl2C -160(2) . . . . ?
Cl2B Cl2A C22 Cl2D -164(2) . . . . ?
Cl2C Cl2A C22 Cl2D -4.7(5) . . . . ?
Cl2C Cl2A C22 Cl2B 160(2) . . . . ?
Cs3 Cl23 C22 C21 -41.2(5) 3_655 . . . ?
Cs2 Cl23 C22 C21 32.8(6) . . . . ?
Cs3 Cl23 C22 Cl2A -171.7(5) 3_655 . . . ?
Cs2 Cl23 C22 Cl2A -97.6(5) . . . . ?
Cs3 Cl23 C22 Cl2C 89.9(5) 3_655 . . . ?
Cs2 Cl23 C22 Cl2C 164.0(4) . . . . ?
Cs3 Cl23 C22 Cl2D 67.7(4) 3_655 . . . ?
Cs2 Cl23 C22 Cl2D 141.7(4) . . . . ?
Cs3 Cl23 C22 Cl2B -151.5(4) 3_655 . . . ?
Cs2 Cl23 C22 Cl2B -77.5(4) . . . . ?
Cl2D Cl2C C22 C21 74.0(10) . . . . ?
Cl2A Cl2C C22 C21 -116.0(7) . . . . ?
Cl2D Cl2C C22 Cl2A -170.0(10) . . . . ?
Cl2D Cl2C C22 Cl23 -58.3(10) . . . . ?
Cl2A Cl2C C22 Cl23 111.8(7) . . . . ?
Cl2A Cl2C C22 Cl2D 170.0(10) . . . . ?
Cl2D Cl2C C22 Cl2B -176.9(9) . . . . ?
Cl2A Cl2C C22 Cl2B -6.9(7) . . . . ?
Cl2C Cl2D C22 C21 -113.2(9) . . . . ?
Cl2C Cl2D C22 Cl2A 10.9(11) . . . . ?
Cl2C Cl2D C22 Cl23 129.4(9) . . . . ?
Cl2C Cl2D C22 Cl2B 4.0(12) . . . . ?
Cl2A Cl2B C22 C21 137(2) . . . . ?
Cs1 Cl2B C22 C21 26.3(5) 3_645 . . . ?
Cs1 Cl2B C22 Cl2A -110(2) 3_645 . . . ?
Cl2A Cl2B C22 Cl23 -105(2) . . . . ?
Cs1 Cl2B C22 Cl23 144.9(3) 3_645 . . . ?
Cl2A Cl2B C22 Cl2C 21(2) . . . . ?
Cs1 Cl2B C22 Cl2C -89.4(4) 3_645 . . . ?
Cl2A Cl2B C22 Cl2D 19(2) . . . . ?
Cs1 Cl2B C22 Cl2D -91.2(7) 3_645 . . . ?
Cs2 O32 C31 O31 -63(2) 3_645 . . . ?
Cs2 O32 C31 C32 117.8(18) 3_645 . . . ?
U1 O31 C31 O32 3.4(13) . . . . ?
Cs3 O31 C31 O32 -179.7(7) 3_655 . . . ?
U1 O31 C31 C32 -177.1(5) . . . . ?
Cs3 O31 C31 C32 -0.2(10) 3_655 . . . ?
O32 C31 C32 Cl32 3.7(10) . . . . ?
O31 C31 C32 Cl32 -175.9(6) . . . . ?
O32 C31 C32 Cl33 125.3(8) . . . . ?
O31 C31 C32 Cl33 -54.3(8) . . . . ?
O32 C31 C32 Cl31 -117.7(8) . . . . ?
O31 C31 C32 Cl31 62.8(8) . . . . ?
Cs3 Cl33 C32 C31 67.9(5) 3_655 . . . ?
Cs3 Cl33 C32 Cl32 -167.9(3) 3_655 . . . ?
Cs3 Cl33 C32 Cl31 -47.9(4) 3_655 . . . ?
Cs3 Cl31 C32 C31 -72.8(5) 3_655 . . . ?
Cs3 Cl31 C32 Cl32 163.8(4) 3_655 . . . ?
Cs3 Cl31 C32 Cl33 44.5(3) 3_655 . . . ?
Cs1 O42 C41 O41 78.3(10) 3_645 . . . ?
Cs3 O42 C41 O41 -51.2(12) . . . . ?
Cs1 O42 C41 C42 -100.5(7) 3_645 . . . ?
Cs3 O42 C41 C42 130.1(6) . . . . ?
Cs3 O42 C41 Cs1 -129.5(8) . . . 3_645 ?
U1 O41 C41 O42 4.3(12) . . . . ?
Cs2 O41 C41 O42 -177.5(6) . . . . ?
U1 O41 C41 C42 -176.8(5) . . . . ?
Cs2 O41 C41 C42 1.4(10) . . . . ?
U1 O41 C41 Cs1 51.4(6) . . . 3_645 ?
Cs2 O41 C41 Cs1 -130.3(4) . . . 3_645 ?
O42 C41 C42 Cl42 121.5(8) . . . . ?
O41 C41 C42 Cl42 -57.5(8) . . . . ?
Cs1 C41 C42 Cl42 69.7(6) 3_645 . . . ?
O42 C41 C42 Cl43 1.0(10) . . . . ?
O41 C41 C42 Cl43 -178.0(6) . . . . ?
Cs1 C41 C42 Cl43 -50.8(7) 3_645 . . . ?
O42 C41 C42 Cl41 -119.6(8) . . . . ?
O41 C41 C42 Cl41 61.5(8) . . . . ?
Cs1 C41 C42 Cl41 -171.4(3) 3_645 . . . ?
Cs2 Cl42 C42 C41 66.8(6) . . . . ?
Cs2 Cl42 C42 Cl43 -170.8(4) . . . . ?
Cs2 Cl42 C42 Cl41 -52.2(4) . . . . ?
Cs2 Cl41 C42 C41 -69.8(6) . . . . ?
Cs2 Cl41 C42 Cl42 49.6(4) . . . . ?
Cs2 Cl41 C42 Cl43 168.0(4) . . . . ?
Cs3 O52 C51 O51 36.9(12) . . . . ?
Cs2 O52 C51 O51 -94.4(8) 3_645 . . . ?
Cs3 O52 C51 C52 -143.0(6) . . . . ?
Cs2 O52 C51 C52 85.8(7) 3_645 . . . ?
Cs3 O52 C51 Cs2 131.3(8) . . . 3_645 ?
U1 O51 C51 O52 6.8(11) . . . . ?
Cs1 O51 C51 O52 -163.6(6) . . . . ?
U1 O51 C51 C52 -173.3(4) . . . . ?
Cs1 O51 C51 C52 16.3(9) . . . . ?
U1 O51 C51 Cs2 -50.1(6) . . . 3_645 ?
Cs1 O51 C51 Cs2 139.5(3) . . . 3_645 ?
O52 C51 C52 Cl52 -9.6(9) . . . . ?
O51 C51 C52 Cl52 170.5(5) . . . . ?
Cs2 C51 C52 Cl52 41.0(6) 3_645 . . . ?
O52 C51 C52 Cl53 -132.1(6) . . . . ?
O51 C51 C52 Cl53 48.0(8) . . . . ?
Cs2 C51 C52 Cl53 -81.5(5) 3_645 . . . ?
O52 C51 C52 Cl51 109.8(7) . . . . ?
O51 C51 C52 Cl51 -70.1(7) . . . . ?
Cs2 C51 C52 Cl51 160.4(3) 3_645 . . . ?
Cs1 Cl53 C52 C51 -64.6(5) . . . . ?
Cs1 Cl53 C52 Cl52 171.6(4) . . . . ?
Cs1 Cl53 C52 Cl51 52.2(4) . . . . ?
Cs1 Cl51 C52 C51 68.1(5) . . . . ?
Cs1 Cl51 C52 Cl52 -170.8(4) . . . . ?
Cs1 Cl51 C52 Cl53 -51.1(4) . . . . ?
Cs1 O61 C61 O62 10(3) . . . . ?
Cs1 O61 C61 C62 -167.5(16) . . . . ?
O61 C61 C62 Cl61 -16.1(10) . . . . ?
O62 C61 C62 Cl61 166.2(6) . . . . ?
O61 C61 C62 Cl62 -138.8(7) . . . . ?
O62 C61 C62 Cl62 43.5(8) . . . . ?
O61 C61 C62 Cl63 101.1(8) . . . . ?
O62 C61 C62 Cl63 -76.5(8) . . . . ?
Cs2 Cl61 C62 C61 -146.7(4) 2_564 . . . ?
Cs2 Cl61 C62 Cl62 -23.0(6) 2_564 . . . ?
Cs2 Cl61 C62 Cl63 98.7(5) 2_564 . . . ?
Cs2 O71 C71 O72 89(3) . . . . ?
Cs2 O71 C71 C72 -95(3) . . . . ?
O71 C71 C72 Cl72 -89.1(9) . . . . ?
O72 C71 C72 Cl72 87.3(8) . . . . ?
O71 C71 C72 Cl71 29.1(11) . . . . ?
O72 C71 C72 Cl71 -154.6(6) . . . . ?
O71 C71 C72 Cl73 151.5(7) . . . . ?
O72 C71 C72 Cl73 -32.2(9) . . . . ?
Cs1 Cl71 C72 C71 160.5(4) 2_565 . . . ?
Cs1 Cl71 C72 Cl72 -83.9(5) 2_565 . . . ?
Cs1 Cl71 C72 Cl73 35.6(7) 2_565 . . . ?

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
_geom_hbond_publ_flag
O62 H62 O1W 0.89(8) 1.77(8) 2.648(8) 166(10) . yes
O72 H72 O1W 0.89(8) 1.83(10) 2.629(8) 149(14) . yes
O1W H1A O12 0.84(3) 1.86(3) 2.700(8) 175(8) . yes
O1W H1B O22 0.84(3) 1.91(3) 2.750(9) 178(8) 3_655 yes

_refine_diff_density_max         0.760
_refine_diff_density_min         -1.221
_refine_diff_density_rms         0.163



# start Validation Reply Form
_vrf_PLAT417_s230                
;
PROBLEM: Short Inter D-H..H-D H1A ..H62 . 2.05 Ang.
RESPONSE: Both H atoms are involved into rather strong H-bonds.
;
_vrf_PLAT910_s230                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min). 29 Note
RESPONSE: Closed by beamstop.
;
# end Validation Reply Form
