# Supplementary Information (SI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_K-hydrated
_database_code_depnum_ccdc_archive 'CCDC 2350122'
loop_
_audit_author_name
_audit_author_address
"simone d'agostino"
;university of bologna
Italy
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2016/6
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Crown6KHSeO4_2H2O
_chemical_formula_moiety         'C12 H25 K O10 Se, 2(H2 O)'
_chemical_formula_sum            'C12 H29 K O12 Se'
_chemical_formula_weight         483.41
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
K K 0.2009 0.2494 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   14.4882(5)
_cell_length_b                   17.5369(5)
_cell_length_c                   8.4421(3)
_cell_angle_alpha                90
_cell_angle_beta                 100.351(3)
_cell_angle_gamma                90
_cell_volume                     2110.04(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2354
_cell_measurement_temperature    293
_cell_measurement_theta_max      25.8630
_cell_measurement_theta_min      3.6650
_shelx_estimated_absorpt_T_max   0.905
_shelx_estimated_absorpt_T_min   0.905
_exptl_absorpt_coefficient_mu    2.030
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.67828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1000
_exptl_crystal_preparation       solution
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.829
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            4271
_diffrn_reflns_point_group_measured_fraction_full 0.635
_diffrn_reflns_point_group_measured_fraction_max 0.512
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.249
_diffrn_reflns_theta_min         3.379
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.829
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00 -13.00   1.00   30.00    --  -17.75 -77.00-180.00   26
  2  ω    -48.00  41.00   1.00   30.00    --   18.92 -19.00 -30.00   89
  3  ω    -47.00  40.00   1.00   30.00    --   18.92 -38.00-120.00   87
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.233
_reflns_Friedel_fraction_full    0.271
_reflns_Friedel_fraction_max     0.194
_reflns_number_gt                2513
_reflns_number_total             2952
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.096
_refine_ls_abs_structure_details 
;
 Flack x determined using 466 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.029(16)
_refine_ls_extinction_coef       0.0107(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         2952
_refine_ls_number_restraints     311
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0541
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0880P)²+1.1518P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1402
_refine_ls_wR_factor_ref         0.1453
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O7-H7
 0.85 with sigma of 0.01
 Se01-H7
 2.037497 with sigma of 0.02
 K1-H7
 3.679595 with sigma of 0.02
3. Rigid body (RIGU) restrains
 K1, Se01, O10, O8, O9, O7, O4, O2, O6, O3, O5, O1, H7, C7, C6, C2, C3, C11,
 C10, C5, C4, C8, C9, C12, C1, H7A, H7B, H6A, H6B, H2A, H2B, H3A, H3B, H11A,
 H11B, H10A, H10B, H5A, H5B, H4A, H4B, H8A, H8B, H9A, H9B, H12A, H12B, H1A, H1B,
  O11, H11C, H11D, O12, H12C, H12D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Everything fixed:
 O12, H12C, H12D, H11C, H11D
4.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C1(H1A,H1B), C2(H2A,H2B), C5(H5A,H5B), C8(H8A,H8B), C11(H11A,
 H11B), C9(H9A,H9B), C4(H4A,H4B), C7(H7A,H7B), C10(H10A,H10B), C3(H3A,H3B),
 C6(H6A,H6B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Se01 Se 0.46945(6) 0.35161(4) 0.67809(7) 0.0517(3) Uani 1 1 d D . . . .
K1 K 0.49723(12) 0.16684(9) 0.53182(18) 0.0443(4) Uani 1 1 d D . . . .
O6 O 0.4229(6) 0.0717(4) 0.7556(8) 0.0753(18) Uani 1 1 d . . . . .
O3 O 0.5700(6) 0.1790(3) 0.2365(8) 0.0701(17) Uani 1 1 d . . . . .
O4 O 0.3797(6) 0.2008(5) 0.2436(8) 0.084(2) Uani 1 1 d . . . . .
O1 O 0.6153(5) 0.0624(4) 0.7617(8) 0.0669(16) Uani 1 1 d . . . . .
O10 O 0.3937(5) 0.4184(4) 0.5896(11) 0.085(2) Uani 1 1 d . . . . .
O5 O 0.3037(5) 0.1186(4) 0.4751(10) 0.0721(17) Uani 1 1 d . . . . .
O2 O 0.6899(5) 0.1434(4) 0.5290(10) 0.0726(18) Uani 1 1 d . . . . .
O12 O 0.608200 0.561200 0.869200 0.107 Uani 1 1 d . . . . .
H12C H 0.598500 0.602800 0.943900 0.160 Uiso 1 1 d . U . . .
H12D H 0.554100 0.553700 0.782100 0.160 Uiso 1 1 d . U . . .
O8 O 0.5423(6) 0.3298(4) 0.5614(10) 0.080(2) Uani 1 1 d . . . . .
O9 O 0.5263(6) 0.3914(6) 0.8405(10) 0.099(3) Uani 1 1 d . . . . .
C12 C 0.5694(9) 0.0478(6) 0.8978(11) 0.072(2) Uani 1 1 d . . . . .
H12A H 0.564879 0.094993 0.955985 0.086 Uiso 1 1 calc R U . . .
H12B H 0.606614 0.012126 0.970619 0.086 Uiso 1 1 calc R U . . .
O7 O 0.4081(7) 0.2801(4) 0.7045(11) 0.093(3) Uani 1 1 d D . . . .
H7 H 0.379(6) 0.290(2) 0.782(9) 0.140 Uiso 1 1 d D U . . .
C1 C 0.6985(9) 0.0970(7) 0.8036(15) 0.084(3) Uani 1 1 d . . . . .
H1A H 0.736939 0.068663 0.889792 0.100 Uiso 1 1 calc R U . . .
H1B H 0.689231 0.147876 0.842860 0.100 Uiso 1 1 calc R U . . .
C2 C 0.7484(6) 0.1019(7) 0.6610(15) 0.078(3) Uani 1 1 d . . . . .
H2A H 0.807833 0.128070 0.692441 0.093 Uiso 1 1 calc R U . . .
H2B H 0.761006 0.051001 0.625440 0.093 Uiso 1 1 calc R U . . .
O11 O 0.4755(9) 0.5508(5) 0.6018(14) 0.124(4) Uani 1 1 d . . . . .
H11C H 0.486100 0.584300 0.511000 0.185 Uiso 1 1 d . U . . .
H11D H 0.447900 0.498900 0.570500 0.185 Uiso 1 1 d . U . . .
C5 C 0.5236(13) 0.2342(7) 0.1432(16) 0.102(3) Uani 1 1 d . . . . .
H5A H 0.549877 0.240738 0.046213 0.122 Uiso 1 1 calc R U . . .
H5B H 0.528176 0.282239 0.200913 0.122 Uiso 1 1 calc R U . . .
C8 C 0.2538(8) 0.1767(8) 0.3713(19) 0.091(3) Uani 1 1 d . . . . .
H8A H 0.264142 0.225954 0.423635 0.109 Uiso 1 1 calc R U . . .
H8B H 0.187008 0.166015 0.354188 0.109 Uiso 1 1 calc R U . . .
C11 C 0.4758(9) 0.0166(6) 0.8440(14) 0.077(3) Uani 1 1 d . . . . .
H11A H 0.479119 -0.028485 0.778538 0.092 Uiso 1 1 calc R U . . .
H11B H 0.447900 0.002339 0.935930 0.092 Uiso 1 1 calc R U . . .
C9 C 0.2734(8) 0.1111(7) 0.6158(16) 0.080(3) Uani 1 1 d . . . . .
H9A H 0.207049 0.098697 0.595334 0.096 Uiso 1 1 calc R U . . .
H9B H 0.281548 0.158954 0.674249 0.096 Uiso 1 1 calc R U . . .
C4 C 0.6713(9) 0.1964(7) 0.2716(13) 0.087(3) Uani 1 1 d . . . . .
H4A H 0.680936 0.247100 0.317376 0.104 Uiso 1 1 calc R U . . .
H4B H 0.696410 0.195258 0.172619 0.104 Uiso 1 1 calc R U . . .
C7 C 0.2847(10) 0.1796(8) 0.2151(17) 0.100(3) Uani 1 1 d . . . . .
H7A H 0.276945 0.130091 0.163253 0.120 Uiso 1 1 calc R U . . .
H7B H 0.247740 0.216550 0.145294 0.120 Uiso 1 1 calc R U . . .
C10 C 0.3248(8) 0.0519(7) 0.7114(15) 0.083(3) Uani 1 1 d . . . . .
H10A H 0.318791 0.004613 0.650851 0.099 Uiso 1 1 calc R U . . .
H10B H 0.298604 0.044042 0.808052 0.099 Uiso 1 1 calc R U . . .
C3 C 0.7208(9) 0.1399(8) 0.3860(18) 0.094(3) Uani 1 1 d . . . . .
H3A H 0.710035 0.089093 0.340910 0.113 Uiso 1 1 calc R U . . .
H3B H 0.787709 0.149806 0.403617 0.113 Uiso 1 1 calc R U . . .
C6 C 0.4215(11) 0.2088(7) 0.1007(12) 0.093(3) Uani 1 1 d . . . . .
H6A H 0.386219 0.245995 0.029141 0.111 Uiso 1 1 calc R U . . .
H6B H 0.418204 0.160409 0.044418 0.111 Uiso 1 1 calc R U . . .


_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
Se01 K1 3.5163(18) . ?
Se01 O10 1.685(7) . ?
Se01 O8 1.615(7) . ?
Se01 O9 1.624(7) . ?
Se01 O7 1.577(7) . ?
K1 O6 2.872(7) . ?
K1 O3 2.884(6) . ?
K1 O4 2.772(7) . ?
K1 O1 2.976(7) . ?
K1 O5 2.885(7) . ?
K1 O2 2.826(7) . ?
K1 O8 2.932(8) . ?
K1 O7 2.900(8) . ?
O6 C11 1.368(12) . ?
O6 C10 1.444(14) . ?
O3 C5 1.349(15) . ?
O3 C4 1.476(14) . ?
O4 C7 1.404(16) . ?
O4 C6 1.450(14) . ?
O1 C12 1.450(11) . ?
O1 C1 1.339(13) . ?
O5 C8 1.449(14) . ?
O5 C9 1.345(13) . ?
O2 C2 1.466(13) . ?
O2 C3 1.362(15) . ?
O12 H12C 0.9907 . ?
O12 H12D 0.9825 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 C11 1.459(16) . ?
O7 H7 0.857(11) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.514(16) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
O11 H11C 0.9998 . ?
O11 H11D 1.0092 . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.52(2) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C7 1.47(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.438(16) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.48(2) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?

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
O10 Se01 K1 126.3(3) . . ?
O8 Se01 K1 55.8(3) . . ?
O8 Se01 O10 109.8(5) . . ?
O8 Se01 O9 109.2(5) . . ?
O9 Se01 K1 128.3(3) . . ?
O9 Se01 O10 105.5(4) . . ?
O7 Se01 K1 54.5(3) . . ?
O7 Se01 O10 106.1(5) . . ?
O7 Se01 O8 110.2(4) . . ?
O7 Se01 O9 115.8(5) . . ?
O6 K1 Se01 102.97(14) . . ?
O6 K1 O3 148.23(19) . . ?
O6 K1 O1 56.8(2) . . ?
O6 K1 O5 58.0(2) . . ?
O6 K1 O8 127.9(2) . . ?
O6 K1 O7 79.27(19) . . ?
O3 K1 Se01 108.56(13) . . ?
O3 K1 O1 110.6(2) . . ?
O3 K1 O5 111.9(2) . . ?
O3 K1 O8 83.75(19) . . ?
O3 K1 O7 130.5(2) . . ?
O4 K1 Se01 91.11(16) . . ?
O4 K1 O6 117.3(3) . . ?
O4 K1 O3 59.2(3) . . ?
O4 K1 O1 153.5(2) . . ?
O4 K1 O5 59.5(3) . . ?
O4 K1 O2 118.4(3) . . ?
O4 K1 O8 87.6(3) . . ?
O4 K1 O7 92.0(3) . . ?
O1 K1 Se01 115.28(14) . . ?
O5 K1 Se01 99.16(15) . . ?
O5 K1 O1 110.8(2) . . ?
O5 K1 O8 119.7(2) . . ?
O5 K1 O7 77.1(2) . . ?
O2 K1 Se01 108.22(14) . . ?
O2 K1 O6 114.1(2) . . ?
O2 K1 O3 59.2(2) . . ?
O2 K1 O1 57.5(2) . . ?
O2 K1 O5 152.6(2) . . ?
O2 K1 O8 86.4(2) . . ?
O2 K1 O7 129.3(2) . . ?
O8 K1 Se01 27.11(14) . . ?
O8 K1 O1 116.8(2) . . ?
O7 K1 Se01 26.27(15) . . ?
O7 K1 O1 110.5(2) . . ?
O7 K1 O8 53.3(2) . . ?
C11 O6 K1 122.0(6) . . ?
C11 O6 C10 113.6(8) . . ?
C10 O6 K1 115.9(6) . . ?
C5 O3 K1 109.7(7) . . ?
C5 O3 C4 110.0(9) . . ?
C4 O3 K1 110.3(5) . . ?
C7 O4 K1 121.5(7) . . ?
C7 O4 C6 115.3(10) . . ?
C6 O4 K1 117.9(7) . . ?
C12 O1 K1 109.5(5) . . ?
C1 O1 K1 106.1(6) . . ?
C1 O1 C12 112.9(9) . . ?
C8 O5 K1 105.0(6) . . ?
C9 O5 K1 110.1(6) . . ?
C9 O5 C8 113.3(9) . . ?
C2 O2 K1 120.2(6) . . ?
C3 O2 K1 119.7(7) . . ?
C3 O2 C2 114.5(9) . . ?
H12C O12 H12D 112.9 . . ?
Se01 O8 K1 97.1(3) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
O1 C12 C11 110.6(8) . . ?
H12A C12 H12B 108.1 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
Se01 O7 K1 99.2(4) . . ?
Se01 O7 H7 109(2) . . ?
K1 O7 H7 148(3) . . ?
O1 C1 H1A 109.5 . . ?
O1 C1 H1B 109.5 . . ?
O1 C1 C2 110.6(10) . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
O2 C2 C1 109.9(8) . . ?
O2 C2 H2A 109.7 . . ?
O2 C2 H2B 109.7 . . ?
C1 C2 H2A 109.7 . . ?
C1 C2 H2B 109.7 . . ?
H2A C2 H2B 108.2 . . ?
H11C O11 H11D 116.0 . . ?
O3 C5 H5A 110.4 . . ?
O3 C5 H5B 110.4 . . ?
O3 C5 C6 106.8(10) . . ?
H5A C5 H5B 108.6 . . ?
C6 C5 H5A 110.4 . . ?
C6 C5 H5B 110.4 . . ?
O5 C8 H8A 109.3 . . ?
O5 C8 H8B 109.3 . . ?
O5 C8 C7 111.6(10) . . ?
H8A C8 H8B 108.0 . . ?
C7 C8 H8A 109.3 . . ?
C7 C8 H8B 109.3 . . ?
O6 C11 C12 107.6(8) . . ?
O6 C11 H11A 110.2 . . ?
O6 C11 H11B 110.2 . . ?
C12 C11 H11A 110.2 . . ?
C12 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
O5 C9 H9A 109.6 . . ?
O5 C9 H9B 109.6 . . ?
O5 C9 C10 110.3(9) . . ?
H9A C9 H9B 108.1 . . ?
C10 C9 H9A 109.6 . . ?
C10 C9 H9B 109.6 . . ?
O3 C4 H4A 109.7 . . ?
O3 C4 H4B 109.7 . . ?
O3 C4 C3 110.0(8) . . ?
H4A C4 H4B 108.2 . . ?
C3 C4 H4A 109.7 . . ?
C3 C4 H4B 109.7 . . ?
O4 C7 C8 107.7(10) . . ?
O4 C7 H7A 110.2 . . ?
O4 C7 H7B 110.2 . . ?
C8 C7 H7A 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
O6 C10 H10A 109.4 . . ?
O6 C10 H10B 109.4 . . ?
C9 C10 O6 111.0(8) . . ?
C9 C10 H10A 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
O2 C3 C4 110.6(11) . . ?
O2 C3 H3A 109.5 . . ?
O2 C3 H3B 109.5 . . ?
C4 C3 H3A 109.5 . . ?
C4 C3 H3B 109.5 . . ?
H3A C3 H3B 108.1 . . ?
O4 C6 C5 111.4(10) . . ?
O4 C6 H6A 109.3 . . ?
O4 C6 H6B 109.3 . . ?
C5 C6 H6A 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108.0 . . ?

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
K1 O6 C11 C12 40.8(11) . . . . ?
K1 O6 C10 C9 -29.9(11) . . . . ?
K1 O3 C5 C6 -63.3(10) . . . . ?
K1 O3 C4 C3 53.6(10) . . . . ?
K1 O4 C7 C8 28.2(13) . . . . ?
K1 O4 C6 C5 -27.2(12) . . . . ?
K1 O1 C12 C11 56.8(9) . . . . ?
K1 O1 C1 C2 -67.0(9) . . . . ?
K1 O5 C8 C7 63.5(12) . . . . ?
K1 O5 C9 C10 -63.6(9) . . . . ?
K1 O2 C2 C1 -15.8(11) . . . . ?
K1 O2 C3 C4 39.1(11) . . . . ?
O3 C5 C6 O4 61.7(13) . . . . ?
O3 C4 C3 O2 -62.6(12) . . . . ?
O1 C12 C11 O6 -65.4(11) . . . . ?
O1 C1 C2 O2 58.1(12) . . . . ?
O10 Se01 O8 K1 -121.0(4) . . . . ?
O10 Se01 O7 K1 123.4(4) . . . . ?
O5 C8 C7 O4 -63.4(14) . . . . ?
O5 C9 C10 O6 64.1(12) . . . . ?
O8 Se01 O7 K1 4.5(5) . . . . ?
O9 Se01 O8 K1 123.8(4) . . . . ?
O9 Se01 O7 K1 -120.0(4) . . . . ?
C12 O1 C1 C2 173.0(8) . . . . ?
O7 Se01 O8 K1 -4.5(5) . . . . ?
C1 O1 C12 C11 174.8(9) . . . . ?
C2 O2 C3 C4 -167.2(9) . . . . ?
C5 O3 C4 C3 174.7(10) . . . . ?
C8 O5 C9 C10 179.1(10) . . . . ?
C11 O6 C10 C9 -178.7(9) . . . . ?
C9 O5 C8 C7 -176.3(11) . . . . ?
C4 O3 C5 C6 175.3(8) . . . . ?
C7 O4 C6 C5 178.3(10) . . . . ?
C10 O6 C11 C12 -172.6(8) . . . . ?
C3 O2 C2 C1 -169.3(9) . . . . ?
C6 O4 C7 C8 -178.2(10) . . . . ?

_olex2_submission_original_sample_id Cr6KHSeO4
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
####################################################################### 
# 
# 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_K-Se-S_sol-sod
_database_code_depnum_ccdc_archive 'CCDC 2350126'
loop_
_audit_author_name
_audit_author_address
"simone d'agostino"
;university of bologna
Italy
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C12 H25 K O10 S0.5 Se0.5'
_chemical_formula_sum            'C12 H25 K O10 S0.50 Se0.50'
_chemical_formula_weight         423.93
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 O10 S0.5 Se0.5 K1 H25 '
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'
K K 0.2009 0.2494 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.3093(8)
_cell_length_b                   8.5230(6)
_cell_length_c                   21.5977(15)
_cell_angle_alpha                90
_cell_angle_beta                 99.684(7)
_cell_angle_gamma                90
_cell_volume                     1870.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    956
_cell_measurement_temperature    295
_cell_measurement_theta_max      19.5320
_cell_measurement_theta_min      2.0720
_shelx_estimated_absorpt_T_max   0.960
_shelx_estimated_absorpt_T_min   0.935
_exptl_absorpt_coefficient_mu    1.358
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.96077
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.43.117a (Rigaku Oxford Diffraction, 2024)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_av_unetI/netI     0.2040
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.825
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            8510
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.825
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.521
_diffrn_reflns_theta_min         2.070
_diffrn_ambient_temperature      295
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1385
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.825
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -51.00  15.00   1.00  125.00    --  -16.52 -19.00-120.00   66
  2  ω    -33.00  88.00   1.00  125.00    --   17.46   0.00 -30.00  121
  3  ω     63.00  90.00   1.00  125.00    --   17.46 178.00 150.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0555814000
_diffrn_orient_matrix_UB_12      0.0476209000
_diffrn_orient_matrix_UB_13      0.0019314000
_diffrn_orient_matrix_UB_21      0.0149722000
_diffrn_orient_matrix_UB_22      0.0473670000
_diffrn_orient_matrix_UB_23      -0.0248796000
_diffrn_orient_matrix_UB_31      -0.0395002000
_diffrn_orient_matrix_UB_32      -0.0490776000
_diffrn_orient_matrix_UB_33      -0.0220887000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1396
_reflns_number_total             4312
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.43.117a (Rigaku OD, 2024)'
_computing_data_collection       
'CrysAlisPro system (CCD 42.85a 64-bit (release 03-03-2023))'
_computing_data_reduction        'CrysAlisPro 1.171.43.117a (Rigaku OD, 2024)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.312
_refine_diff_density_min         -0.214
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4312
_refine_ls_number_restraints     471
_refine_ls_R_factor_all          0.2703
_refine_ls_R_factor_gt           0.0800
_refine_ls_restrained_S_all      0.953
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0375P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1083
_refine_ls_wR_factor_ref         0.1624
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O006-H006
 0.85 with sigma of 0.01
 O11-H11
 0.85 with sigma of 0.01
 Se1-H006
 2.072321 with sigma of 0.02
 K002-H006
 3.612806 with sigma of 0.02
 S1-H11
 1.969188 with sigma of 0.02
 K002-H11
 3.688742 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C1, H1A, H1B, C2, O6, H2A, H2B, O1, C12, K002, C3, C11, H12A, H12B, O5, O13,
 O3, O12, O006, O11, O4, O2, Se1, S1, H3A, H3B, C4, H11A, H11B, C10, C6, C7,
 H006, H11, C8, C9, C5, O8, O9, O7, O10, H4A, H4B, H10A, H10B, H6A, H6B, H7A,
 H7B, H8A, H8B, H9A, H9B, H5A, H5B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: O006(0.5) H006(0.5) O7(0.5) O8(0.5) O9(0.5) O10(0.5) O11(0.5)
 H11(0.5) O12(0.5) O13(0.5) S1(0.5) Se1(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C8(H8A,H8B), C9(H9A,H9B), C10(H10A,H10B), C11(H11A,H11B),
 C12(H12A,H12B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 1.0078(8) 0.9496(10) 0.3572(4) 0.107(3) Uani 1 1 d . . . . .
H1A H 1.097633 0.968654 0.351233 0.129 Uiso 1 1 calc R U . . .
H1B H 0.994991 0.998068 0.396328 0.129 Uiso 1 1 calc R U . . .
C2 C 0.9129(9) 1.0175(10) 0.3033(4) 0.113(3) Uani 1 1 d . . . . .
H2A H 0.934481 1.126932 0.297915 0.136 Uiso 1 1 calc R U . . .
H2B H 0.921773 0.962226 0.264989 0.136 Uiso 1 1 calc R U . . .
C3 C 0.6937(10) 1.0825(10) 0.2649(3) 0.110(3) Uani 1 1 d . . . . .
H3A H 0.695766 1.034484 0.224375 0.132 Uiso 1 1 calc R U . . .
H3B H 0.714810 1.192918 0.262216 0.132 Uiso 1 1 calc R U . . .
C4 C 0.5615(10) 1.0641(12) 0.2821(4) 0.124(3) Uani 1 1 d . . . . .
H4A H 0.562398 1.105351 0.324071 0.149 Uiso 1 1 calc R U . . .
H4B H 0.498146 1.124295 0.253265 0.149 Uiso 1 1 calc R U . . .
C5 C 0.3948(9) 0.8959(11) 0.2963(4) 0.118(3) Uani 1 1 d . . . . .
H5A H 0.330792 0.951106 0.265957 0.141 Uiso 1 1 calc R U . . .
H5B H 0.392676 0.940329 0.337455 0.141 Uiso 1 1 calc R U . . .
C6 C 0.3612(8) 0.7300(12) 0.2963(4) 0.122(3) Uani 1 1 d . . . . .
H6A H 0.272941 0.717192 0.305614 0.147 Uiso 1 1 calc R U . . .
H6B H 0.363708 0.684917 0.255312 0.147 Uiso 1 1 calc R U . . .
C7 C 0.4136(9) 0.4943(13) 0.3500(5) 0.136(3) Uani 1 1 d . . . . .
H7A H 0.409297 0.435569 0.311252 0.163 Uiso 1 1 calc R U . . .
H7B H 0.328047 0.489468 0.362971 0.163 Uiso 1 1 calc R U . . .
C8 C 0.5148(11) 0.4264(12) 0.3992(4) 0.134(3) Uani 1 1 d . . . . .
H8A H 0.519382 0.487457 0.437384 0.161 Uiso 1 1 calc R U . . .
H8B H 0.489716 0.320188 0.408095 0.161 Uiso 1 1 calc R U . . .
C9 C 0.7314(10) 0.3377(10) 0.4257(4) 0.128(3) Uani 1 1 d . . . . .
H9A H 0.710196 0.226769 0.423677 0.153 Uiso 1 1 calc R U . . .
H9B H 0.730305 0.373995 0.468140 0.153 Uiso 1 1 calc R U . . .
C10 C 0.8618(11) 0.3627(11) 0.4092(4) 0.128(3) Uani 1 1 d . . . . .
H10A H 0.925619 0.299351 0.436495 0.154 Uiso 1 1 calc R U . . .
H10B H 0.861159 0.328608 0.366336 0.154 Uiso 1 1 calc R U . . .
C11 C 1.0332(9) 0.5403(12) 0.4080(4) 0.120(3) Uani 1 1 d . . . . .
H11A H 1.050138 0.496161 0.368779 0.144 Uiso 1 1 calc R U . . .
H11B H 1.091995 0.490756 0.442256 0.144 Uiso 1 1 calc R U . . .
C12 C 1.0555(8) 0.7109(12) 0.4089(4) 0.118(3) Uani 1 1 d . . . . .
H12A H 1.032973 0.754886 0.447170 0.142 Uiso 1 1 calc R U . . .
H12B H 1.147923 0.731862 0.408690 0.142 Uiso 1 1 calc R U . . .
K002 K 0.71218(14) 0.74822(18) 0.37870(6) 0.0653(5) Uani 1 1 d D . . . .
O1 O 0.7889(6) 1.0067(6) 0.3130(2) 0.0914(16) Uani 1 1 d . . . . .
O2 O 0.5248(6) 0.9154(7) 0.2805(2) 0.0956(16) Uani 1 1 d . . . . .
O3 O 0.4485(5) 0.6564(8) 0.3402(2) 0.1068(18) Uani 1 1 d . . . . .
O4 O 0.6344(6) 0.4243(6) 0.3816(2) 0.1008(17) Uani 1 1 d . . . . .
O5 O 0.8977(6) 0.5127(7) 0.4147(2) 0.0983(17) Uani 1 1 d . . . . .
O6 O 0.9826(5) 0.7798(7) 0.3590(2) 0.0957(16) Uani 1 1 d . . . . .
O006 O 0.588(3) 0.801(5) 0.4855(14) 0.076(6) Uani 0.5 1 d D . P A 1
H006 H 0.515(4) 0.811(15) 0.499(3) 0.114 Uiso 0.5 1 d D U P B 1
O7 O 0.753(2) 0.799(3) 0.5814(10) 0.115(7) Uani 0.5 1 d . . P A 2
O8 O 0.701(2) 0.846(3) 0.5921(9) 0.094(6) Uani 0.5 1 d . . P A 1
O9 O 0.649(2) 1.059(3) 0.5496(8) 0.101(6) Uani 0.5 1 d . . P A 1
O10 O 0.660(2) 1.088(2) 0.5231(8) 0.079(5) Uani 0.5 1 d . . P A 2
O11 O 0.573(3) 0.839(5) 0.4759(15) 0.086(8) Uani 0.5 1 d D . P A 2
H11 H 0.507(3) 0.873(16) 0.492(3) 0.129 Uiso 0.5 1 d D U P C 2
O12 O 0.801(2) 0.935(2) 0.4832(9) 0.090(6) Uani 0.5 1 d . . P A 1
O13 O 0.823(2) 0.874(3) 0.4994(9) 0.092(5) Uani 0.5 1 d . . P A 2
S1 S 0.694(2) 0.908(2) 0.5251(10) 0.065(4) Uani 0.5 1 d D . P A 2
Se1 Se 0.7022(9) 0.8984(10) 0.5268(4) 0.0699(18) Uani 0.5 1 d D . P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.504(10) . ?
C1 O6 1.472(9) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C2 O1 1.334(8) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.481(11) . ?
C3 O1 1.455(8) . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 O2 1.321(9) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C5 C6 1.456(10) . ?
C5 O2 1.447(9) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 O3 1.347(9) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.476(11) . ?
C7 O3 1.451(10) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 K002 3.487(10) . ?
C8 O4 1.350(10) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.462(12) . ?
C9 O4 1.459(9) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 O5 1.331(9) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.472(11) . ?
C11 O5 1.447(9) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C12 K002 3.504(8) . ?
C12 O6 1.342(9) . ?
K002 O1 2.805(5) . ?
K002 O2 2.981(5) . ?
K002 O3 2.817(5) . ?
K002 O4 2.878(5) . ?
K002 O5 2.792(5) . ?
K002 O6 2.902(5) . ?
K002 O006 2.86(3) . ?
K002 O11 2.84(3) . ?
K002 O12 2.79(2) . ?
K002 O13 2.87(2) . ?
K002 S1 3.48(2) . ?
K002 Se1 3.462(9) . ?
O006 H006 0.853(10) . ?
O006 Se1 1.59(3) . ?
O7 S1 1.57(3) . ?
O8 Se1 1.48(2) . ?
O9 Se1 1.58(2) . ?
O10 S1 1.57(3) . ?
O11 H11 0.860(10) . ?
O11 S1 1.61(4) . ?
O12 Se1 1.53(2) . ?
O13 S1 1.56(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 108.5 . . ?
C2 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
O6 C1 H1A 110.2 . . ?
O6 C1 H1B 110.2 . . ?
O6 C1 C2 107.7(6) . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
O1 C2 C1 111.6(8) . . ?
O1 C2 H2A 109.3 . . ?
O1 C2 H2B 109.3 . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
O1 C3 H3A 110.1 . . ?
O1 C3 H3B 110.1 . . ?
O1 C3 C4 108.2(7) . . ?
C3 C4 H4A 109.3 . . ?
C3 C4 H4B 109.3 . . ?
H4A C4 H4B 108.0 . . ?
O2 C4 C3 111.4(10) . . ?
O2 C4 H4A 109.3 . . ?
O2 C4 H4B 109.3 . . ?
H5A C5 H5B 108.2 . . ?
C6 C5 H5A 109.7 . . ?
C6 C5 H5B 109.7 . . ?
O2 C5 H5A 109.7 . . ?
O2 C5 H5B 109.7 . . ?
O2 C5 C6 110.0(8) . . ?
C5 C6 H6A 109.9 . . ?
C5 C6 H6B 109.9 . . ?
H6A C6 H6B 108.3 . . ?
O3 C6 C5 108.8(8) . . ?
O3 C6 H6A 109.9 . . ?
O3 C6 H6B 109.9 . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.0 . . ?
C8 C7 H7B 110.0 . . ?
O3 C7 H7A 110.0 . . ?
O3 C7 H7B 110.0 . . ?
O3 C7 C8 108.4(8) . . ?
C7 C8 H8A 109.2 . . ?
C7 C8 H8B 109.2 . . ?
C7 C8 K002 87.6(6) . . ?
H8A C8 H8B 107.9 . . ?
K002 C8 H8A 74.9 . . ?
K002 C8 H8B 160.1 . . ?
O4 C8 C7 111.8(8) . . ?
O4 C8 H8A 109.2 . . ?
O4 C8 H8B 109.2 . . ?
O4 C8 K002 52.8(4) . . ?
H9A C9 H9B 108.3 . . ?
C10 C9 H9A 109.9 . . ?
C10 C9 H9B 109.9 . . ?
O4 C9 H9A 109.9 . . ?
O4 C9 H9B 109.9 . . ?
O4 C9 C10 109.0(7) . . ?
C9 C10 H10A 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 107.9 . . ?
O5 C10 C9 111.8(9) . . ?
O5 C10 H10A 109.3 . . ?
O5 C10 H10B 109.3 . . ?
H11A C11 H11B 108.4 . . ?
C12 C11 H11A 110.1 . . ?
C12 C11 H11B 110.1 . . ?
O5 C11 H11A 110.1 . . ?
O5 C11 H11B 110.1 . . ?
O5 C11 C12 108.1(7) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 K002 86.3(5) . . ?
H12A C12 H12B 108.1 . . ?
K002 C12 H12A 75.2 . . ?
K002 C12 H12B 160.8 . . ?
O6 C12 C11 110.9(8) . . ?
O6 C12 H12A 109.5 . . ?
O6 C12 H12B 109.5 . . ?
O6 C12 K002 53.0(4) . . ?
O1 K002 O2 57.90(17) . . ?
O1 K002 O3 114.15(19) . . ?
O1 K002 O4 150.18(14) . . ?
O1 K002 O6 59.57(17) . . ?
O1 K002 O006 119.2(8) . . ?
O1 K002 O11 112.4(8) . . ?
O1 K002 O13 93.6(4) . . ?
O1 K002 S1 102.4(3) . . ?
O1 K002 Se1 103.38(17) . . ?
O2 K002 S1 109.4(4) . . ?
O2 K002 Se1 111.4(2) . . ?
O3 K002 O2 56.30(19) . . ?
O3 K002 O4 58.77(19) . . ?
O3 K002 O6 152.33(15) . . ?
O3 K002 O006 74.9(6) . . ?
O3 K002 O11 73.2(7) . . ?
O3 K002 O13 126.1(5) . . ?
O3 K002 S1 100.3(3) . . ?
O3 K002 Se1 101.42(18) . . ?
O4 K002 O2 108.94(17) . . ?
O4 K002 O6 111.72(18) . . ?
O4 K002 S1 107.3(3) . . ?
O4 K002 Se1 106.43(16) . . ?
O5 K002 O1 117.88(19) . . ?
O5 K002 O2 150.90(15) . . ?
O5 K002 O3 117.7(2) . . ?
O5 K002 O4 58.97(18) . . ?
O5 K002 O6 58.52(19) . . ?
O5 K002 O006 105.5(7) . . ?
O5 K002 O11 113.4(8) . . ?
O5 K002 O13 82.3(4) . . ?
O5 K002 S1 99.7(4) . . ?
O5 K002 Se1 97.7(2) . . ?
O6 K002 O2 112.00(18) . . ?
O6 K002 S1 107.4(3) . . ?
O6 K002 Se1 106.25(17) . . ?
O006 K002 O2 100.0(7) . . ?
O006 K002 O4 88.2(8) . . ?
O006 K002 O6 132.6(6) . . ?
O006 K002 Se1 27.0(7) . . ?
O11 K002 O2 92.7(7) . . ?
O11 K002 O4 93.9(8) . . ?
O11 K002 O6 134.5(7) . . ?
O11 K002 O13 53.3(8) . . ?
O11 K002 S1 27.2(7) . . ?
O12 K002 O1 83.1(4) . . ?
O12 K002 O2 112.8(4) . . ?
O12 K002 O3 124.4(5) . . ?
O12 K002 O4 125.8(4) . . ?
O12 K002 O5 94.0(4) . . ?
O12 K002 O6 82.8(5) . . ?
O12 K002 O006 52.2(8) . . ?
O12 K002 Se1 25.5(5) . . ?
O13 K002 O2 125.4(4) . . ?
O13 K002 O4 114.1(4) . . ?
O13 K002 O6 81.5(5) . . ?
O13 K002 S1 26.3(6) . . ?
C2 O1 C3 113.9(7) . . ?
C2 O1 K002 119.6(5) . . ?
C3 O1 K002 119.8(5) . . ?
C4 O2 C5 112.1(8) . . ?
C4 O2 K002 106.9(5) . . ?
C5 O2 K002 107.0(5) . . ?
C6 O3 C7 113.1(8) . . ?
C6 O3 K002 125.1(6) . . ?
C7 O3 K002 118.2(5) . . ?
C8 O4 C9 112.4(7) . . ?
C8 O4 K002 105.3(6) . . ?
C9 O4 K002 109.7(4) . . ?
C10 O5 C11 114.0(8) . . ?
C10 O5 K002 119.9(6) . . ?
C11 O5 K002 118.9(5) . . ?
C1 O6 K002 105.9(4) . . ?
C12 O6 C1 112.0(7) . . ?
C12 O6 K002 105.3(5) . . ?
K002 O006 H006 146(4) . . ?
Se1 O006 K002 98.2(12) . . ?
Se1 O006 H006 112(3) . . ?
K002 O11 H11 156(5) . . ?
S1 O11 K002 99.0(14) . . ?
S1 O11 H11 101(3) . . ?
Se1 O12 K002 102.8(13) . . ?
S1 O13 K002 99.2(14) . . ?
O7 S1 K002 113.4(13) . . ?
O7 S1 O11 117(2) . . ?
O10 S1 K002 113.8(11) . . ?
O10 S1 O7 130.9(19) . . ?
O10 S1 O11 101(2) . . ?
O11 S1 K002 53.9(11) . . ?
O13 S1 K002 54.6(11) . . ?
O13 S1 O7 85.4(16) . . ?
O13 S1 O10 111.8(13) . . ?
O13 S1 O11 108.1(19) . . ?
O006 Se1 K002 54.8(9) . . ?
O8 Se1 K002 140.6(9) . . ?
O8 Se1 O006 104.4(16) . . ?
O8 Se1 O9 84.6(10) . . ?
O8 Se1 O12 139.6(13) . . ?
O9 Se1 K002 132.4(8) . . ?
O9 Se1 O006 111.4(15) . . ?
O12 Se1 K002 51.8(10) . . ?
O12 Se1 O006 105.7(15) . . ?
O12 Se1 O9 108.4(11) . . ?

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
C1 C2 O1 C3 175.1(6) . . . . ?
C1 C2 O1 K002 -33.7(8) . . . . ?
C2 C1 O6 C12 -174.8(7) . . . . ?
C2 C1 O6 K002 -60.6(7) . . . . ?
C3 C4 O2 C5 -179.2(7) . . . . ?
C3 C4 O2 K002 64.0(8) . . . . ?
C4 C3 O1 C2 -178.9(7) . . . . ?
C4 C3 O1 K002 29.9(9) . . . . ?
C5 C6 O3 C7 172.2(8) . . . . ?
C5 C6 O3 K002 -29.6(10) . . . . ?
C6 C5 O2 C4 -177.7(8) . . . . ?
C6 C5 O2 K002 -60.8(8) . . . . ?
C7 C8 O4 C9 -171.8(8) . . . . ?
C7 C8 O4 K002 68.8(8) . . . . ?
C8 C7 O3 C6 -179.5(8) . . . . ?
C8 C7 O3 K002 20.7(10) . . . . ?
C9 C10 O5 C11 171.4(7) . . . . ?
C9 C10 O5 K002 -38.7(10) . . . . ?
C10 C9 O4 C8 -170.7(8) . . . . ?
C10 C9 O4 K002 -53.9(9) . . . . ?
C11 C12 O6 C1 -177.3(7) . . . . ?
C11 C12 O6 K002 68.1(8) . . . . ?
C12 C11 O5 C10 174.5(8) . . . . ?
C12 C11 O5 K002 24.3(9) . . . . ?
K002 C8 O4 C9 119.4(6) . . . . ?
K002 C12 O6 C1 114.6(6) . . . . ?
K002 O006 Se1 O8 -142.7(11) . . . . ?
K002 O006 Se1 O9 127.5(10) . . . . ?
K002 O006 Se1 O12 10.0(16) . . . . ?
K002 O11 S1 O7 -100.5(17) . . . . ?
K002 O11 S1 O10 111.2(14) . . . . ?
K002 O11 S1 O13 -6(2) . . . . ?
K002 O12 Se1 O006 -10.4(16) . . . . ?
K002 O12 Se1 O8 126.3(18) . . . . ?
K002 O12 Se1 O9 -129.9(10) . . . . ?
K002 O13 S1 O7 123.1(13) . . . . ?
K002 O13 S1 O10 -104.4(16) . . . . ?
K002 O13 S1 O11 6(2) . . . . ?
O1 C3 C4 O2 -65.6(9) . . . . ?
O2 C5 C6 O3 61.4(10) . . . . ?
O3 C7 C8 K002 -14.6(7) . . . . ?
O3 C7 C8 O4 -62.6(11) . . . . ?
O4 C9 C10 O5 63.0(10) . . . . ?
O5 C11 C12 K002 -16.8(6) . . . . ?
O5 C11 C12 O6 -64.7(10) . . . . ?
O6 C1 C2 O1 65.8(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.084
_oxdiff_exptl_absorpt_empirical_full_min 0.938

# end


####################################################################### 
# 
# 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_Rb-hydrated
_database_code_depnum_ccdc_archive 'CCDC 2350123'
loop_
_audit_author_name
_audit_author_address
"simone d'agostino"
;university of bologna
Italy
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2024-02-07
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Crown6RbHSeO4_H2O
_chemical_formula_moiety         'C12 H25 O10 Rb Se, H2 O'
_chemical_formula_sum            'C12 H27 O11 Rb Se'
_chemical_formula_weight         511.76
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 O10 Se1 Rb1 H25'
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'
Rb Rb -0.9393 2.9676 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.1681(14)
_cell_length_b                   9.9047(4)
_cell_length_c                   20.5896(12)
_cell_angle_alpha                90
_cell_angle_beta                 117.183(8)
_cell_angle_gamma                90
_cell_volume                     4021.5(5)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1827
_cell_measurement_temperature    293
_cell_measurement_theta_max      23.5730
_cell_measurement_theta_min      3.4460
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.321
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.92297
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.123a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2064
_exptl_crystal_preparation       solution
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.1169
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.840
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            8182
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.840
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.071
_diffrn_reflns_theta_min         3.453
_diffrn_ambient_temperature      293
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1340
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.840
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -87.00 -51.00   1.00  135.00    --  -17.60-178.00-150.00   36
  2  ω    -28.00  33.00   1.00  135.00    --  -17.60  77.00   0.00   61
  3  ω    -25.00  77.00   1.00  135.00    --   18.92  19.00-180.00  102
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0295223000
_diffrn_orient_matrix_UB_12      -0.0011577000
_diffrn_orient_matrix_UB_13      0.0051390000
_diffrn_orient_matrix_UB_21      0.0140577000
_diffrn_orient_matrix_UB_22      -0.0534425000
_diffrn_orient_matrix_UB_23      0.0255117000
_diffrn_orient_matrix_UB_31      0.0149815000
_diffrn_orient_matrix_UB_32      0.0477043000
_diffrn_orient_matrix_UB_33      0.0286626000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2260
_reflns_number_total             4533
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.41.123a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     232
_refine_ls_number_reflns         4533
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.1335
_refine_ls_R_factor_gt           0.0502
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0531
_refine_ls_wR_factor_ref         0.0741
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O00A-H00A
 0.85 with sigma of 0.01
 C00F-Rb01
 3.7 with sigma of 0.02
 Rb01-C00F
 3.72 with sigma of 0.02
 Rb01-C00K
 3.8 with sigma of 0.02
 C00K-Rb01
 3.8 with sigma of 0.02
 Rb01_$1-H00A
 3.68 with sigma of 0.02
 H00A-O00B_$1
 1.73 with sigma of 0.02
 Se02-H00A
 2 with sigma of 0.02
 H00A-Se02
 2.2 with sigma of 0.02
 Se02-H00A
 2.139972 with sigma of 0.02
 Rb01-H00A
 4.370042 with sigma of 0.02
3.a Free rotating group:
 O00N(H00Z,H)
3.b Secondary CH2 refined with riding coordinates:
 C00D(H00B,H00C), C00E(H00D,H00E), C00F(H00F,H00G), C00G(H00H,H00I), C00H(H00J,
 H00K), C00I(H00L,H00M), C00J(H00N,H00O), C00K(H00P,H00Q), C00L(H00R,H00S),
 C00M(H00T,H00U), C00O(H00V,H00W), C00P(H00X,H00Y)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Rb01 Rb 0.61821(2) 0.55203(5) 0.76859(2) 0.05100(16) Uani 1 1 d D . . . .
Se02 Se 0.47542(3) 0.78409(6) 0.64065(3) 0.0624(2) Uani 1 1 d D . . . .
O003 O 0.65870(19) 0.6887(4) 0.66858(18) 0.0648(11) Uani 1 1 d . . . . .
O004 O 0.6629(2) 0.3171(3) 0.87574(19) 0.0654(11) Uani 1 1 d . . . . .
O005 O 0.74372(18) 0.7284(3) 0.8164(2) 0.0669(11) Uani 1 1 d . . . . .
O006 O 0.60706(17) 0.4294(4) 0.62822(17) 0.0599(10) Uani 1 1 d . . . . .
O007 O 0.72435(19) 0.5747(4) 0.92138(18) 0.0684(11) Uani 1 1 d . . . . .
O008 O 0.58168(18) 0.2698(3) 0.7255(2) 0.0671(11) Uani 1 1 d . . . . .
O009 O 0.47343(17) 0.6258(3) 0.65155(18) 0.0740(11) Uani 1 1 d . . . . .
O00A O 0.41485(18) 0.8550(4) 0.65734(19) 0.0896(14) Uani 1 1 d D . . . .
H00A H 0.4415(7) 0.8675(16) 0.7065(5) 0.134 Uiso 1 1 d D U . . .
O00B O 0.54748(18) 0.8468(4) 0.70315(19) 0.0883(13) Uani 1 1 d . . . . .
O00C O 0.4620(2) 0.8299(4) 0.56135(18) 0.1117(16) Uani 1 1 d . . . . .
C00D C 0.5570(3) 0.3267(6) 0.6046(3) 0.0786(19) Uani 1 1 d . . . . .
H00B H 0.550861 0.290457 0.558191 0.094 Uiso 1 1 calc R U . . .
H00C H 0.514038 0.364025 0.597806 0.094 Uiso 1 1 calc R U . . .
C00E C 0.5970(3) 0.1704(5) 0.7794(3) 0.0784(19) Uani 1 1 d . . . . .
H00D H 0.638707 0.124876 0.787907 0.094 Uiso 1 1 calc R U . . .
H00E H 0.560960 0.103768 0.762750 0.094 Uiso 1 1 calc R U . . .
C00F C 0.6048(3) 0.2324(6) 0.8487(3) 0.083(2) Uani 1 1 d D . . . .
H00F H 0.564772 0.284804 0.839774 0.100 Uiso 1 1 calc R U . . .
H00G H 0.610380 0.162536 0.884028 0.100 Uiso 1 1 calc R U . . .
C00G C 0.7227(3) 0.8370(6) 0.7674(3) 0.0765(18) Uani 1 1 d . . . . .
H00H H 0.757116 0.906862 0.784361 0.092 Uiso 1 1 calc R U . . .
H00I H 0.681119 0.875087 0.764327 0.092 Uiso 1 1 calc R U . . .
C00H C 0.7625(3) 0.7717(6) 0.8889(3) 0.0801(19) Uani 1 1 d . . . . .
H00J H 0.724571 0.816596 0.890959 0.096 Uiso 1 1 calc R U . . .
H00K H 0.799882 0.835130 0.904518 0.096 Uiso 1 1 calc R U . . .
C00I C 0.5902(3) 0.5365(6) 0.5771(3) 0.0701(18) Uani 1 1 d . . . . .
H00L H 0.549573 0.581665 0.572446 0.084 Uiso 1 1 calc R U . . .
H00M H 0.581067 0.500662 0.529660 0.084 Uiso 1 1 calc R U . . .
C00J C 0.6467(3) 0.6338(6) 0.6017(3) 0.0729(18) Uani 1 1 d . . . . .
H00N H 0.687278 0.588546 0.606201 0.087 Uiso 1 1 calc R U . . .
H00O H 0.635651 0.705259 0.565802 0.087 Uiso 1 1 calc R U . . .
C00K C 0.6766(3) 0.3773(6) 0.9434(3) 0.082(2) Uani 1 1 d D . . . .
H00P H 0.683721 0.308073 0.979537 0.099 Uiso 1 1 calc R U . . .
H00Q H 0.638572 0.432831 0.938133 0.099 Uiso 1 1 calc R U . . .
C00L C 0.7110(3) 0.7882(6) 0.6942(3) 0.083(2) Uani 1 1 d . . . . .
H00R H 0.697964 0.863185 0.660212 0.099 Uiso 1 1 calc R U . . .
H00S H 0.752507 0.749515 0.697449 0.099 Uiso 1 1 calc R U . . .
C00M C 0.5783(3) 0.2184(6) 0.6595(3) 0.0777(19) Uani 1 1 d . . . . .
H00T H 0.546214 0.144394 0.641806 0.093 Uiso 1 1 calc R U . . .
H00U H 0.622472 0.184521 0.668280 0.093 Uiso 1 1 calc R U . . .
O00N O 0.4255(3) 1.0835(6) 0.4852(5) 0.160(2) Uani 1 1 d G . . . .
H00Z H 0.436968 1.008566 0.507745 0.241 Uiso 1 1 d G U . . .
H H 0.455530 1.097966 0.471091 0.241 Uiso 1 1 d G U . . .
C00O C 0.7831(3) 0.6524(7) 0.9377(3) 0.087(2) Uani 1 1 d . . . . .
H00V H 0.815943 0.599091 0.929936 0.104 Uiso 1 1 calc R U . . .
H00W H 0.803661 0.681013 0.988326 0.104 Uiso 1 1 calc R U . . .
C00P C 0.7385(3) 0.4617(6) 0.9672(3) 0.084(2) Uani 1 1 d . . . . .
H00X H 0.753624 0.490985 1.017206 0.100 Uiso 1 1 calc R U . . .
H00Y H 0.774526 0.408950 0.965299 0.100 Uiso 1 1 calc R U . . .


_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
Rb01 O003 2.927(4) . ?
Rb01 O004 3.044(3) . ?
Rb01 O005 3.043(3) . ?
Rb01 O006 3.039(3) . ?
Rb01 O007 2.953(3) . ?
Rb01 O008 2.933(3) . ?
Rb01 O009 3.227(4) 2_656 ?
Rb01 O009 3.094(3) . ?
Rb01 O00A 3.590(4) 2_656 ?
Rb01 O00B 3.296(4) . ?
Rb01 C00F 3.644(5) . ?
Rb01 C00K 3.657(5) . ?
Se02 O009 1.587(3) . ?
Se02 O00A 1.684(4) . ?
Se02 O00B 1.648(3) . ?
Se02 O00C 1.586(4) . ?
O003 C00J 1.390(5) . ?
O003 C00L 1.426(5) . ?
O004 C00F 1.421(6) . ?
O004 C00K 1.416(6) . ?
O005 C00G 1.401(5) . ?
O005 C00H 1.421(6) . ?
O006 C00D 1.418(6) . ?
O006 C00I 1.418(5) . ?
O007 C00O 1.415(6) . ?
O007 C00P 1.404(6) . ?
O008 C00E 1.404(5) . ?
O008 C00M 1.421(6) . ?
O00A H00A 0.918(9) . ?
C00D H00B 0.9700 . ?
C00D H00C 0.9700 . ?
C00D C00M 1.471(6) . ?
C00E H00D 0.9700 . ?
C00E H00E 0.9700 . ?
C00E C00F 1.489(7) . ?
C00F H00F 0.9700 . ?
C00F H00G 0.9700 . ?
C00G H00H 0.9700 . ?
C00G H00I 0.9700 . ?
C00G C00L 1.489(7) . ?
C00H H00J 0.9700 . ?
C00H H00K 0.9700 . ?
C00H C00O 1.481(6) . ?
C00I H00L 0.9700 . ?
C00I H00M 0.9700 . ?
C00I C00J 1.475(6) . ?
C00J H00N 0.9700 . ?
C00J H00O 0.9700 . ?
C00K H00P 0.9700 . ?
C00K H00Q 0.9700 . ?
C00K C00P 1.485(7) . ?
C00L H00R 0.9700 . ?
C00L H00S 0.9700 . ?
C00M H00T 0.9700 . ?
C00M H00U 0.9700 . ?
O00N H00Z 0.8499 . ?
O00N H 0.8507 . ?
C00O H00V 0.9700 . ?
C00O H00W 0.9700 . ?
C00P H00X 0.9700 . ?
C00P H00Y 0.9700 . ?

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
O003 Rb01 O004 139.52(10) . . ?
O003 Rb01 O005 55.47(10) . . ?
O003 Rb01 O006 55.50(10) . . ?
O003 Rb01 O007 111.29(11) . . ?
O003 Rb01 O008 111.04(11) . . ?
O003 Rb01 O009 83.41(10) . . ?
O003 Rb01 O009 136.09(9) . 2_656 ?
O003 Rb01 O00A 95.74(9) . 2_656 ?
O003 Rb01 O00B 62.89(10) . . ?
O003 Rb01 C00F 146.60(13) . . ?
O003 Rb01 C00K 145.79(13) . . ?
O004 Rb01 O009 82.87(9) . 2_656 ?
O004 Rb01 O009 128.54(10) . . ?
O004 Rb01 O00A 113.15(9) . 2_656 ?
O004 Rb01 O00B 155.47(10) . . ?
O004 Rb01 C00F 22.29(10) . . ?
O004 Rb01 C00K 22.05(10) . . ?
O005 Rb01 O004 104.94(10) . . ?
O005 Rb01 O009 125.89(9) . . ?
O005 Rb01 O009 113.63(9) . 2_656 ?
O005 Rb01 O00A 73.55(9) . 2_656 ?
O005 Rb01 O00B 79.50(9) . . ?
O005 Rb01 C00F 127.16(12) . . ?
O005 Rb01 C00K 95.34(13) . . ?
O006 Rb01 O004 104.00(10) . . ?
O006 Rb01 O005 101.66(11) . . ?
O006 Rb01 O009 141.10(9) . 2_656 ?
O006 Rb01 O009 75.46(9) . . ?
O006 Rb01 O00A 142.59(9) . 2_656 ?
O006 Rb01 O00B 98.53(9) . . ?
O006 Rb01 C00F 95.45(13) . . ?
O006 Rb01 C00K 125.84(12) . . ?
O007 Rb01 O004 56.57(11) . . ?
O007 Rb01 O005 56.36(11) . . ?
O007 Rb01 O006 136.27(10) . . ?
O007 Rb01 O009 79.67(10) . 2_656 ?
O007 Rb01 O009 148.20(10) . . ?
O007 Rb01 O00A 72.65(9) . 2_656 ?
O007 Rb01 O00B 111.52(9) . . ?
O007 Rb01 C00F 76.95(13) . . ?
O007 Rb01 C00K 40.16(12) . . ?
O008 Rb01 O004 56.22(10) . . ?
O008 Rb01 O005 136.91(10) . . ?
O008 Rb01 O006 55.95(11) . . ?
O008 Rb01 O007 111.73(10) . . ?
O008 Rb01 O009 102.64(10) . 2_656 ?
O008 Rb01 O009 86.83(9) . . ?
O008 Rb01 O00A 147.52(10) . 2_656 ?
O008 Rb01 O00B 134.95(9) . . ?
O008 Rb01 C00F 40.57(12) . . ?
O008 Rb01 C00K 76.79(12) . . ?
O009 Rb01 O009 70.91(10) . 2_656 ?
O009 Rb01 O00A 45.28(8) 2_656 2_656 ?
O009 Rb01 O00A 78.06(8) . 2_656 ?
O009 Rb01 O00B 73.45(9) 2_656 . ?
O009 Rb01 O00B 48.86(8) . . ?
O009 Rb01 C00F 106.70(12) . . ?
O009 Rb01 C00F 76.44(12) 2_656 . ?
O009 Rb01 C00K 68.14(11) 2_656 . ?
O009 Rb01 C00K 130.78(13) . . ?
O00A Rb01 C00F 117.35(12) 2_656 . ?
O00A Rb01 C00K 91.52(11) 2_656 . ?
O00B Rb01 O00A 44.12(8) . 2_656 ?
O00B Rb01 C00F 146.35(12) . . ?
O00B Rb01 C00K 135.22(11) . . ?
C00F Rb01 C00K 37.71(13) . . ?
Rb01 Se02 Rb01 77.289(17) . 2_656 ?
O009 Se02 Rb01 51.44(12) . . ?
O009 Se02 Rb01 47.59(14) . 2_656 ?
O009 Se02 O00A 107.9(2) . . ?
O009 Se02 O00B 109.96(17) . . ?
O00A Se02 Rb01 61.41(14) . 2_656 ?
O00A Se02 Rb01 126.61(13) . . ?
O00B Se02 Rb01 59.09(13) . . ?
O00B Se02 Rb01 111.67(14) . 2_656 ?
O00B Se02 O00A 105.20(18) . . ?
O00C Se02 Rb01 137.49(17) . 2_656 ?
O00C Se02 Rb01 126.04(16) . . ?
O00C Se02 O009 115.07(19) . . ?
O00C Se02 O00A 107.3(2) . . ?
O00C Se02 O00B 110.8(2) . . ?
C00J O003 Rb01 122.4(3) . . ?
C00J O003 C00L 113.1(5) . . ?
C00L O003 Rb01 121.2(3) . . ?
C00F O004 Rb01 103.4(3) . . ?
C00K O004 Rb01 104.1(3) . . ?
C00K O004 C00F 112.6(5) . . ?
C00G O005 Rb01 104.7(3) . . ?
C00G O005 C00H 111.5(4) . . ?
C00H O005 Rb01 107.4(3) . . ?
C00D O006 Rb01 108.9(3) . . ?
C00D O006 C00I 112.4(4) . . ?
C00I O006 Rb01 106.6(3) . . ?
C00O O007 Rb01 119.6(3) . . ?
C00P O007 Rb01 118.7(3) . . ?
C00P O007 C00O 112.0(5) . . ?
C00E O008 Rb01 119.7(3) . . ?
C00E O008 C00M 113.1(4) . . ?
C00M O008 Rb01 121.1(3) . . ?
Rb01 O009 Rb01 102.72(10) . 2_656 ?
Se02 O009 Rb01 111.12(17) . 2_656 ?
Se02 O009 Rb01 104.91(15) . . ?
Rb01 O00A H00A 78.3(12) 2_656 . ?
Se02 O00A Rb01 94.26(14) . 2_656 ?
Se02 O00A H00A 96.2(8) . . ?
Se02 O00B Rb01 95.51(15) . . ?
Rb01 C00D H00B 159.7 . . ?
Rb01 C00D H00C 80.2 . . ?
O006 C00D Rb01 50.1(2) . . ?
O006 C00D H00B 109.8 . . ?
O006 C00D H00C 109.8 . . ?
O006 C00D C00M 109.4(4) . . ?
H00B C00D H00C 108.2 . . ?
C00M C00D Rb01 83.4(3) . . ?
C00M C00D H00B 109.8 . . ?
C00M C00D H00C 109.8 . . ?
O008 C00E H00D 109.6 . . ?
O008 C00E H00E 109.6 . . ?
O008 C00E C00F 110.4(4) . . ?
H00D C00E H00E 108.1 . . ?
C00F C00E H00D 109.6 . . ?
C00F C00E H00E 109.6 . . ?
Rb01 C00F H00F 72.9 . . ?
Rb01 C00F H00G 161.8 . . ?
O004 C00F Rb01 54.4(2) . . ?
O004 C00F C00E 107.9(5) . . ?
O004 C00F H00F 110.1 . . ?
O004 C00F H00G 110.1 . . ?
C00E C00F Rb01 85.5(3) . . ?
C00E C00F H00F 110.1 . . ?
C00E C00F H00G 110.1 . . ?
H00F C00F H00G 108.4 . . ?
Rb01 C00G H00H 160.9 . . ?
Rb01 C00G H00I 73.5 . . ?
O005 C00G Rb01 53.6(2) . . ?
O005 C00G H00H 109.9 . . ?
O005 C00G H00I 109.9 . . ?
O005 C00G C00L 109.0(5) . . ?
H00H C00G H00I 108.3 . . ?
C00L C00G Rb01 86.5(3) . . ?
C00L C00G H00H 109.9 . . ?
C00L C00G H00I 109.9 . . ?
Rb01 C00H H00J 78.4 . . ?
Rb01 C00H H00K 160.6 . . ?
O005 C00H Rb01 51.2(2) . . ?
O005 C00H H00J 109.9 . . ?
O005 C00H H00K 109.9 . . ?
O005 C00H C00O 108.9(5) . . ?
H00J C00H H00K 108.3 . . ?
C00O C00H Rb01 83.7(3) . . ?
C00O C00H H00J 109.9 . . ?
C00O C00H H00K 109.9 . . ?
Rb01 C00I H00L 77.5 . . ?
Rb01 C00I H00M 160.7 . . ?
O006 C00I Rb01 51.8(2) . . ?
O006 C00I H00L 109.7 . . ?
O006 C00I H00M 109.7 . . ?
O006 C00I C00J 109.8(4) . . ?
H00L C00I H00M 108.2 . . ?
C00J C00I Rb01 84.6(3) . . ?
C00J C00I H00L 109.7 . . ?
C00J C00I H00M 109.7 . . ?
O003 C00J C00I 110.0(5) . . ?
O003 C00J H00N 109.7 . . ?
O003 C00J H00O 109.7 . . ?
C00I C00J H00N 109.7 . . ?
C00I C00J H00O 109.7 . . ?
H00N C00J H00O 108.2 . . ?
Rb01 C00K H00P 161.7 . . ?
Rb01 C00K H00Q 73.9 . . ?
O004 C00K Rb01 53.8(2) . . ?
O004 C00K H00P 110.1 . . ?
O004 C00K H00Q 110.1 . . ?
O004 C00K C00P 108.2(5) . . ?
H00P C00K H00Q 108.4 . . ?
C00P C00K Rb01 85.2(3) . . ?
C00P C00K H00P 110.1 . . ?
C00P C00K H00Q 110.1 . . ?
O003 C00L C00G 109.5(5) . . ?
O003 C00L H00R 109.8 . . ?
O003 C00L H00S 109.8 . . ?
C00G C00L H00R 109.8 . . ?
C00G C00L H00S 109.8 . . ?
H00R C00L H00S 108.2 . . ?
O008 C00M C00D 109.4(4) . . ?
O008 C00M H00T 109.8 . . ?
O008 C00M H00U 109.8 . . ?
C00D C00M H00T 109.8 . . ?
C00D C00M H00U 109.8 . . ?
H00T C00M H00U 108.2 . . ?
H00Z O00N H 104.4 . . ?
O007 C00O C00H 107.9(5) . . ?
O007 C00O H00V 110.1 . . ?
O007 C00O H00W 110.1 . . ?
C00H C00O H00V 110.1 . . ?
C00H C00O H00W 110.1 . . ?
H00V C00O H00W 108.4 . . ?
O007 C00P C00K 109.7(5) . . ?
O007 C00P H00X 109.7 . . ?
O007 C00P H00Y 109.7 . . ?
C00K C00P H00X 109.7 . . ?
C00K C00P H00Y 109.7 . . ?
H00X C00P H00Y 108.2 . . ?

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
Rb01 Se02 O009 Rb01 -110.31(17) 2_656 . . . ?
Rb01 Se02 O009 Rb01 110.31(17) . . . 2_656 ?
Rb01 Se02 O00A Rb01 -44.18(15) . . . 2_656 ?
Rb01 Se02 O00B Rb01 59.08(12) 2_656 . . . ?
Rb01 O003 C00J C00I 23.0(6) . . . . ?
Rb01 O003 C00L C00G -17.7(6) . . . . ?
Rb01 O004 C00F C00E 70.6(4) . . . . ?
Rb01 O004 C00K C00P -69.6(5) . . . . ?
Rb01 O005 C00G C00L -70.4(5) . . . . ?
Rb01 O005 C00H C00O 64.9(5) . . . . ?
Rb01 O006 C00D C00M -63.0(5) . . . . ?
Rb01 O006 C00I C00J 65.7(5) . . . . ?
Rb01 O007 C00O C00H 36.8(6) . . . . ?
Rb01 O007 C00P C00K -29.0(6) . . . . ?
Rb01 O008 C00E C00F 22.8(6) . . . . ?
Rb01 O008 C00M C00D -31.8(6) . . . . ?
Rb01 C00D C00M O008 20.8(4) . . . . ?
Rb01 C00G C00L O003 12.0(4) . . . . ?
Rb01 C00H C00O O007 -24.6(4) . . . . ?
Rb01 C00I C00J O003 -15.2(4) . . . . ?
Rb01 C00K C00P O007 20.1(4) . . . . ?
O004 C00K C00P O007 69.5(6) . . . . ?
O005 C00G C00L O003 61.5(6) . . . . ?
O005 C00H C00O O007 -69.9(6) . . . . ?
O006 C00D C00M O008 64.3(6) . . . . ?
O006 C00I C00J O003 -61.2(6) . . . . ?
O008 C00E C00F Rb01 -15.8(4) . . . . ?
O008 C00E C00F O004 -66.0(6) . . . . ?
O009 Se02 O00A Rb01 10.62(16) . . . 2_656 ?
O009 Se02 O00B Rb01 8.0(2) . . . . ?
O00A Se02 O009 Rb01 -12.66(19) . . . 2_656 ?
O00A Se02 O009 Rb01 -122.98(15) . . . . ?
O00A Se02 O00B Rb01 123.89(16) . . . . ?
O00B Se02 O009 Rb01 101.56(18) . . . 2_656 ?
O00B Se02 O009 Rb01 -8.8(2) . . . . ?
O00B Se02 O00A Rb01 -106.72(15) . . . 2_656 ?
O00C Se02 O009 Rb01 117.2(2) . . . . ?
O00C Se02 O009 Rb01 -132.5(2) . . . 2_656 ?
O00C Se02 O00A Rb01 135.18(17) . . . 2_656 ?
O00C Se02 O00B Rb01 -120.39(17) . . . . ?
C00D O006 C00I Rb01 119.3(4) . . . . ?
C00D O006 C00I C00J -175.0(4) . . . . ?
C00E O008 C00M C00D 175.6(5) . . . . ?
C00F O004 C00K Rb01 -111.3(4) . . . . ?
C00F O004 C00K C00P 179.2(4) . . . . ?
C00G O005 C00H Rb01 114.1(4) . . . . ?
C00G O005 C00H C00O 179.0(5) . . . . ?
C00H O005 C00G Rb01 -115.8(4) . . . . ?
C00H O005 C00G C00L 173.8(5) . . . . ?
C00I O006 C00D Rb01 -117.9(4) . . . . ?
C00I O006 C00D C00M 179.1(4) . . . . ?
C00J O003 C00L C00G -177.5(4) . . . . ?
C00K O004 C00F Rb01 111.7(4) . . . . ?
C00K O004 C00F C00E -177.6(4) . . . . ?
C00L O003 C00J C00I -177.5(4) . . . . ?
C00M O008 C00E C00F 175.8(5) . . . . ?
C00O O007 C00P C00K -174.9(5) . . . . ?
C00P O007 C00O C00H -177.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.057
_oxdiff_exptl_absorpt_empirical_full_min 0.940
####################################################################### 
# 
# 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_K-anhydrous
_database_code_depnum_ccdc_archive 'CCDC 2350125'
loop_
_audit_author_name
_audit_author_address
"simone d'agostino"
;university of bologna
Italy
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2024-04-06
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Cr6KHSeO4
_chemical_formula_moiety         'C12 H25 K O10 Se'
_chemical_formula_sum            'C12 H25 K O10 Se'
_chemical_formula_weight         447.38
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 O10 K1 Se1 H25'
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'
K K 0.2009 0.2494 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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                   10.3653(5)
_cell_length_b                   8.5649(6)
_cell_length_c                   21.5820(14)
_cell_angle_alpha                90
_cell_angle_beta                 100.137(5)
_cell_angle_gamma                90
_cell_volume                     1886.1(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    1340
_cell_measurement_temperature    298
_cell_measurement_theta_max      19.4350
_cell_measurement_theta_min      2.0730
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.896
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58438
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.576
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             920
_exptl_crystal_preparation       solution
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0677
_diffrn_reflns_av_unetI/netI     0.1562
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.826
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            8987
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.826
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.322
_diffrn_reflns_theta_min         1.917
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1385
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.826
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -39.00   9.00   1.00  385.00    --  -16.52 -77.00-180.00   48
  2  ω    -73.00  54.00   1.00  385.00    --  -16.52   0.00 120.00  127
  3  ω      1.00  51.00   1.00  385.00    --   17.46 -99.00 150.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0115338000
_diffrn_orient_matrix_UB_12      -0.0794342000
_diffrn_orient_matrix_UB_13      -0.0085166000
_diffrn_orient_matrix_UB_21      0.0014235000
_diffrn_orient_matrix_UB_22      0.0189958000
_diffrn_orient_matrix_UB_23      -0.0318590000
_diffrn_orient_matrix_UB_31      0.0685349000
_diffrn_orient_matrix_UB_32      -0.0137568000
_diffrn_orient_matrix_UB_33      0.0051837000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1856
_reflns_number_total             4269
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.500
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         4269
_refine_ls_number_restraints     356
_refine_ls_R_factor_all          0.2256
_refine_ls_R_factor_gt           0.0998
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1636
_refine_ls_wR_factor_ref         0.2103
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Restrained distances
 O8-H8
 0.85 with sigma of 0.01
 K1-C6
 3.65 with sigma of 0.02
 K1-C10
 3.65 with sigma of 0.02
 Se1-H8
 2.128801 with sigma of 0.02
 K1-H8
 3.671602 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O5, Se1, K1, O8, O7, O9, O10, O1, O3, O4, O6, O2, C6, C10, H8, C9, C8, C1,
 C12, C4, C5, C7, C11, C3, C2, H6A, H6B, H10A, H10B, H9A, H9B, H8A, H8B, H1A,
 H1B, H12A, H12B, H4A, H4B, H5A, H5B, H7A, H7B, H11A, H11B, H3A, H3B, H2A, H2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O9, Se1, K1, O8, O7, O10, O5, O1, O3, O4, O6, O2, C6, C10, H8, C9, C8, C1,
 C12, C4, C5, C7, C11, C3, C2, H6A, H6B, H10A, H10B, H9A, H9B, H8A, H8B, H1A,
 H1B, H12A, H12B, H4A, H4B, H5A, H5B, H7A, H7B, H11A, H11B, H3A, H3B, H2A, H2B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C10, Se1, K1, O8, O7, O9, O10, O1, O6, O2, O5, O3, O4, C6, H8, C1, C12, C11,
 C3, C2, C9, C8, C4, C5, C7, H10A, H10B, H6A, H6B, H1A, H1B, H12A, H12B, H11A,
 H11B, H3A, H3B, H2A, H2B, H9A, H9B, H8A, H8B, H4A, H4B, H5A, H5B, H7A, H7B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C11(H11A,H11B), C12(H12A,H12B), C4(H4A,H4B), C3(H3A,H3B), C9(H9A,
 H9B), C7(H7A,H7B), C10(H10A,H10B), C2(H2A,H2B), C8(H8A,H8B), C6(H6A,H6B),
 C5(H5A,H5B)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Se1 Se 0.70149(7) 0.09971(11) 0.52698(4) 0.0590(4) Uani 1 1 d D . . . .
K1 K 0.71263(15) 0.2566(2) 0.37736(9) 0.0567(6) Uani 1 1 d D . . . .
O1 O 0.7861(6) -0.0021(8) 0.3126(3) 0.0824(19) Uani 1 1 d . . . . .
O6 O 0.9811(5) 0.2241(9) 0.3580(3) 0.0822(19) Uani 1 1 d . . . . .
O2 O 0.5231(6) 0.0905(8) 0.2807(3) 0.0808(18) Uani 1 1 d . . . . .
O8 O 0.5769(5) 0.1867(8) 0.4796(3) 0.086(2) Uani 1 1 d D . . . .
H8 H 0.5051(15) 0.161(8) 0.492(2) 0.128 Uiso 1 1 d D U . . .
O5 O 0.8996(7) 0.4892(9) 0.4137(3) 0.0861(19) Uani 1 1 d . . . . .
O3 O 0.4505(6) 0.3521(10) 0.3390(4) 0.097(2) Uani 1 1 d . . . . .
O4 O 0.6371(7) 0.5810(8) 0.3803(3) 0.092(2) Uani 1 1 d . . . . .
O7 O 0.8207(6) 0.0995(10) 0.4906(3) 0.115(3) Uani 1 1 d . . . . .
O9 O 0.6576(6) -0.0828(9) 0.5359(4) 0.114(3) Uani 1 1 d . . . . .
O10 O 0.7311(8) 0.1782(11) 0.5938(4) 0.137(3) Uani 1 1 d . . . . .
C1 C 0.6914(11) -0.0769(12) 0.2654(5) 0.091(3) Uani 1 1 d . . . . .
H1A H 0.712472 -0.186818 0.262901 0.110 Uiso 1 1 calc R U . . .
H1B H 0.692960 -0.029815 0.224632 0.110 Uiso 1 1 calc R U . . .
C11 C 1.0052(9) 0.0567(14) 0.3550(5) 0.094(3) Uani 1 1 d . . . . .
H11A H 0.994807 0.007689 0.394339 0.113 Uiso 1 1 calc R U . . .
H11B H 1.094131 0.038422 0.348388 0.113 Uiso 1 1 calc R U . . .
C12 C 0.9099(10) -0.0124(13) 0.3019(5) 0.094(3) Uani 1 1 d . . . . .
H12A H 0.916677 0.042030 0.263166 0.112 Uiso 1 1 calc R U . . .
H12B H 0.931799 -0.121204 0.296711 0.112 Uiso 1 1 calc R U . . .
C4 C 0.3611(9) 0.2768(16) 0.2946(6) 0.105(3) Uani 1 1 d . . . . .
H4A H 0.363245 0.320002 0.253208 0.127 Uiso 1 1 calc R U . . .
H4B H 0.273516 0.290623 0.303733 0.127 Uiso 1 1 calc R U . . .
C3 C 0.3942(10) 0.1112(14) 0.2956(6) 0.105(4) Uani 1 1 d . . . . .
H3A H 0.391598 0.068516 0.336990 0.126 Uiso 1 1 calc R U . . .
H3B H 0.330528 0.055666 0.265194 0.126 Uiso 1 1 calc R U . . .
C9 C 1.0332(10) 0.4607(16) 0.4066(6) 0.106(4) Uani 1 1 d . . . . .
H9A H 1.092496 0.511494 0.440345 0.127 Uiso 1 1 calc R U . . .
H9B H 1.048421 0.503495 0.366905 0.127 Uiso 1 1 calc R U . . .
C7 C 0.7339(14) 0.6651(14) 0.4243(6) 0.118(4) Uani 1 1 d . . . . .
H7A H 0.733755 0.627705 0.466711 0.141 Uiso 1 1 calc R U . . .
H7B H 0.712810 0.775565 0.422927 0.141 Uiso 1 1 calc R U . . .
C10 C 1.0582(9) 0.2911(16) 0.4082(6) 0.106(3) Uani 1 1 d D . . . .
H10A H 1.149690 0.271246 0.406710 0.127 Uiso 1 1 calc R U . . .
H10B H 1.038639 0.247112 0.446948 0.127 Uiso 1 1 calc R U . . .
C2 C 0.5610(12) -0.0591(14) 0.2819(6) 0.106(3) Uani 1 1 d . . . . .
H2A H 0.498119 -0.118571 0.252471 0.127 Uiso 1 1 calc R U . . .
H2B H 0.561865 -0.101414 0.323641 0.127 Uiso 1 1 calc R U . . .
C8 C 0.8656(13) 0.6410(14) 0.4074(6) 0.117(4) Uani 1 1 d . . . . .
H8A H 0.864229 0.673889 0.364265 0.141 Uiso 1 1 calc R U . . .
H8B H 0.929827 0.703952 0.434573 0.141 Uiso 1 1 calc R U . . .
C6 C 0.5156(13) 0.5818(14) 0.3978(6) 0.120(4) Uani 1 1 d D . . . .
H6A H 0.490380 0.688422 0.404952 0.144 Uiso 1 1 calc R U . . .
H6B H 0.519857 0.524540 0.436921 0.144 Uiso 1 1 calc R U . . .
C5 C 0.4151(11) 0.5089(17) 0.3480(7) 0.123(4) Uani 1 1 d . . . . .
H5A H 0.329868 0.512392 0.360596 0.147 Uiso 1 1 calc R U . . .
H5B H 0.409843 0.566424 0.308907 0.147 Uiso 1 1 calc R U . . .


_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
Se1 K1 3.518(2) . ?
Se1 O8 1.675(6) . ?
Se1 O7 1.576(6) . ?
Se1 O9 1.649(7) . ?
Se1 O10 1.571(8) . ?
K1 O1 2.796(7) . ?
K1 O6 2.899(6) . ?
K1 O2 2.965(7) . ?
K1 O8 2.880(6) . ?
K1 O5 2.793(7) . ?
K1 O3 2.819(7) . ?
K1 O4 2.890(7) . ?
K1 O7 2.842(7) . ?
K1 C10 3.538(9) . ?
K1 C6 3.526(10) . ?
O1 C1 1.436(11) . ?
O1 C12 1.346(11) . ?
O6 C11 1.460(12) . ?
O6 C10 1.356(12) . ?
O2 C3 1.438(11) . ?
O2 C2 1.339(11) . ?
O8 H8 0.859(10) . ?
O5 C9 1.440(12) . ?
O5 C8 1.347(13) . ?
O3 C4 1.371(13) . ?
O3 C5 1.414(14) . ?
O4 C7 1.447(13) . ?
O4 C6 1.377(12) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.466(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.497(14) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C4 C3 1.458(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C9 C10 1.474(15) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.488(16) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.496(16) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?

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
O8 Se1 K1 54.2(2) . . ?
O7 Se1 K1 52.3(3) . . ?
O7 Se1 O8 106.5(3) . . ?
O7 Se1 O9 108.3(4) . . ?
O9 Se1 K1 121.6(3) . . ?
O9 Se1 O8 107.1(3) . . ?
O10 Se1 K1 130.2(4) . . ?
O10 Se1 O8 112.1(4) . . ?
O10 Se1 O7 114.4(5) . . ?
O10 Se1 O9 108.2(5) . . ?
Se1 K1 C10 93.14(19) . . ?
Se1 K1 C6 94.2(2) . . ?
O1 K1 Se1 102.22(15) . . ?
O1 K1 O6 59.9(2) . . ?
O1 K1 O2 58.2(2) . . ?
O1 K1 O8 115.5(2) . . ?
O1 K1 O3 114.6(2) . . ?
O1 K1 O4 150.6(2) . . ?
O1 K1 O7 87.3(2) . . ?
O1 K1 C10 78.7(3) . . ?
O1 K1 C6 154.6(3) . . ?
O6 K1 Se1 106.44(14) . . ?
O6 K1 O2 112.7(2) . . ?
O6 K1 C10 21.5(2) . . ?
O6 K1 C6 133.3(3) . . ?
O2 K1 Se1 109.72(14) . . ?
O2 K1 C10 134.1(3) . . ?
O2 K1 C6 98.1(3) . . ?
O8 K1 Se1 28.15(11) . . ?
O8 K1 O6 134.50(18) . . ?
O8 K1 O2 94.94(19) . . ?
O8 K1 O4 90.7(2) . . ?
O8 K1 C10 119.2(2) . . ?
O8 K1 C6 72.4(2) . . ?
O5 K1 Se1 98.53(15) . . ?
O5 K1 O1 118.0(2) . . ?
O5 K1 O6 58.2(2) . . ?
O5 K1 O2 151.7(2) . . ?
O5 K1 O8 110.0(2) . . ?
O5 K1 O3 117.4(3) . . ?
O5 K1 O4 59.0(2) . . ?
O5 K1 O7 87.0(2) . . ?
O5 K1 C10 42.1(3) . . ?
O5 K1 C6 77.9(3) . . ?
O3 K1 Se1 101.25(15) . . ?
O3 K1 O6 152.3(2) . . ?
O3 K1 O2 56.4(2) . . ?
O3 K1 O8 73.15(18) . . ?
O3 K1 O4 58.4(2) . . ?
O3 K1 O7 127.15(19) . . ?
O3 K1 C10 157.3(3) . . ?
O3 K1 C6 42.1(3) . . ?
O4 K1 Se1 107.14(15) . . ?
O4 K1 O6 111.5(2) . . ?
O4 K1 O2 109.1(2) . . ?
O4 K1 C10 100.7(3) . . ?
O4 K1 C6 22.1(2) . . ?
O7 K1 Se1 26.02(12) . . ?
O7 K1 O6 80.53(18) . . ?
O7 K1 O2 119.3(2) . . ?
O7 K1 O8 54.16(17) . . ?
O7 K1 O4 120.3(2) . . ?
O7 K1 C10 69.2(2) . . ?
O7 K1 C6 114.6(3) . . ?
C6 K1 C10 120.0(3) . . ?
C1 O1 K1 119.7(5) . . ?
C12 O1 K1 119.3(6) . . ?
C12 O1 C1 113.7(9) . . ?
C11 O6 K1 106.1(5) . . ?
C10 O6 K1 106.9(6) . . ?
C10 O6 C11 111.7(9) . . ?
C3 O2 K1 108.1(6) . . ?
C2 O2 K1 106.9(6) . . ?
C2 O2 C3 113.3(9) . . ?
Se1 O8 K1 97.6(2) . . ?
Se1 O8 H8 108.5(19) . . ?
K1 O8 H8 148(3) . . ?
C9 O5 K1 118.8(6) . . ?
C8 O5 K1 120.2(7) . . ?
C8 O5 C9 113.1(9) . . ?
C4 O3 K1 124.5(7) . . ?
C4 O3 C5 112.5(9) . . ?
C5 O3 K1 119.6(7) . . ?
C7 O4 K1 109.5(6) . . ?
C6 O4 K1 106.0(6) . . ?
C6 O4 C7 112.2(9) . . ?
Se1 O7 K1 101.7(3) . . ?
O1 C1 H1A 109.9 . . ?
O1 C1 H1B 109.9 . . ?
O1 C1 C2 109.0(9) . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
O6 C11 H11A 109.9 . . ?
O6 C11 H11B 109.9 . . ?
O6 C11 C12 109.1(8) . . ?
H11A C11 H11B 108.3 . . ?
C12 C11 H11A 109.9 . . ?
C12 C11 H11B 109.9 . . ?
O1 C12 C11 111.2(9) . . ?
O1 C12 H12A 109.4 . . ?
O1 C12 H12B 109.4 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
H12A C12 H12B 108.0 . . ?
O3 C4 H4A 110.0 . . ?
O3 C4 H4B 110.0 . . ?
O3 C4 C3 108.6(10) . . ?
H4A C4 H4B 108.4 . . ?
C3 C4 H4A 110.0 . . ?
C3 C4 H4B 110.0 . . ?
O2 C3 C4 110.0(8) . . ?
O2 C3 H3A 109.7 . . ?
O2 C3 H3B 109.7 . . ?
C4 C3 H3A 109.7 . . ?
C4 C3 H3B 109.7 . . ?
H3A C3 H3B 108.2 . . ?
O5 C9 H9A 109.8 . . ?
O5 C9 H9B 109.8 . . ?
O5 C9 C10 109.5(8) . . ?
H9A C9 H9B 108.2 . . ?
C10 C9 H9A 109.8 . . ?
C10 C9 H9B 109.8 . . ?
O4 C7 H7A 109.8 . . ?
O4 C7 H7B 109.8 . . ?
O4 C7 C8 109.2(10) . . ?
H7A C7 H7B 108.3 . . ?
C8 C7 H7A 109.8 . . ?
C8 C7 H7B 109.8 . . ?
K1 C10 H10A 160.5 . . ?
K1 C10 H10B 76.8 . . ?
O6 C10 K1 51.6(4) . . ?
O6 C10 C9 108.7(9) . . ?
O6 C10 H10A 109.9 . . ?
O6 C10 H10B 109.9 . . ?
C9 C10 K1 84.8(6) . . ?
C9 C10 H10A 109.9 . . ?
C9 C10 H10B 109.9 . . ?
H10A C10 H10B 108.3 . . ?
O2 C2 C1 112.0(11) . . ?
O2 C2 H2A 109.2 . . ?
O2 C2 H2B 109.2 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
O5 C8 C7 110.1(11) . . ?
O5 C8 H8A 109.6 . . ?
O5 C8 H8B 109.6 . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
K1 C6 H6A 160.4 . . ?
K1 C6 H6B 76.8 . . ?
O4 C6 K1 52.0(5) . . ?
O4 C6 H6A 109.5 . . ?
O4 C6 H6B 109.5 . . ?
O4 C6 C5 110.8(10) . . ?
H6A C6 H6B 108.1 . . ?
C5 C6 K1 85.7(7) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
O3 C5 C6 109.3(10) . . ?
O3 C5 H5A 109.8 . . ?
O3 C5 H5B 109.8 . . ?
C6 C5 H5A 109.8 . . ?
C6 C5 H5B 109.8 . . ?
H5A C5 H5B 108.3 . . ?

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
K1 O1 C1 C2 -30.2(11) . . . . ?
K1 O1 C12 C11 34.1(11) . . . . ?
K1 O6 C11 C12 59.3(8) . . . . ?
K1 O6 C10 C9 -67.0(9) . . . . ?
K1 O2 C3 C4 60.7(11) . . . . ?
K1 O2 C2 C1 -62.2(10) . . . . ?
K1 O5 C9 C10 -25.6(12) . . . . ?
K1 O5 C8 C7 39.4(13) . . . . ?
K1 O3 C4 C3 29.6(12) . . . . ?
K1 O3 C5 C6 -20.7(13) . . . . ?
K1 O4 C7 C8 54.8(11) . . . . ?
K1 O4 C6 C5 -66.6(10) . . . . ?
K1 C6 C5 O3 14.3(9) . . . . ?
O1 C1 C2 O2 64.7(12) . . . . ?
O6 C11 C12 O1 -65.4(10) . . . . ?
O8 Se1 O7 K1 1.3(4) . . . . ?
O5 C9 C10 K1 17.4(8) . . . . ?
O5 C9 C10 O6 63.9(12) . . . . ?
O3 C4 C3 O2 -60.8(12) . . . . ?
O4 C7 C8 O5 -64.0(13) . . . . ?
O4 C6 C5 O3 60.7(13) . . . . ?
O7 Se1 O8 K1 -1.3(4) . . . . ?
O9 Se1 O8 K1 -117.0(4) . . . . ?
O9 Se1 O7 K1 116.2(4) . . . . ?
O10 Se1 O8 K1 124.5(4) . . . . ?
O10 Se1 O7 K1 -123.1(4) . . . . ?
C1 O1 C12 C11 -175.6(8) . . . . ?
C11 O6 C10 K1 -115.6(7) . . . . ?
C11 O6 C10 C9 177.3(8) . . . . ?
C12 O1 C1 C2 179.7(9) . . . . ?
C4 O3 C5 C6 178.9(10) . . . . ?
C3 O2 C2 C1 178.9(9) . . . . ?
C9 O5 C8 C7 -171.8(9) . . . . ?
C7 O4 C6 K1 -119.5(8) . . . . ?
C7 O4 C6 C5 173.9(10) . . . . ?
C10 O6 C11 C12 175.4(8) . . . . ?
C2 O2 C3 C4 178.9(10) . . . . ?
C8 O5 C9 C10 -174.8(10) . . . . ?
C6 O4 C7 C8 172.2(10) . . . . ?
C5 O3 C4 C3 -171.1(9) . . . . ?

_olex2_submission_original_sample_id Cr6KHSeO4_Anh
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.264
_oxdiff_exptl_absorpt_empirical_full_min 0.738
####################################################################### 
# 
# 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_Cs-hydrated
_database_code_depnum_ccdc_archive 'CCDC 2350124'
loop_
_audit_author_name
_audit_author_address
"simone d'agostino"
;university of bologna
Italy
;
_audit_update_record             
;
2024-04-22 deposited with the CCDC.	2024-07-23 downloaded from the CCDC.
;
_audit_creation_date             2024-02-06
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2016/6
_chemical_name_common            ?
_chemical_name_systematic        Cr6CsHSeO4_H2O
_chemical_formula_moiety         'C12 H24 Cs O11 Se'
_chemical_formula_sum            'C12 H24 Cs O11 Se'
_chemical_formula_weight         556.18
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C12 O10 Se1 Cs1'
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'
Cs Cs -0.3680 2.1192 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'

_cell_length_a                   23.7101(16)
_cell_length_b                   8.4597(7)
_cell_length_c                   21.3553(18)
_cell_angle_alpha                90
_cell_angle_beta                 109.486(9)
_cell_angle_gamma                90
_cell_volume                     4038.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1090
_cell_measurement_temperature    300
_cell_measurement_theta_max      20.7300
_cell_measurement_theta_min      2.2260
_shelx_estimated_absorpt_T_max   0.837
_shelx_estimated_absorpt_T_min   0.837
_exptl_absorpt_coefficient_mu    3.685
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75999
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.85a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.830
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2184
_exptl_crystal_preparation       solution
_exptl_crystal_recrystallization_method 'slow evaporation'
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1111
_diffrn_reflns_av_unetI/netI     0.4332
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            8935
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.182
_diffrn_reflns_theta_min         1.822
_diffrn_ambient_temperature      300
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1385
_diffrn_detector_type            Sapphire3
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -3.00  51.00   1.00  105.00    --  -16.52  38.00-120.00   54
  2  ω    -86.00   6.00   1.00  105.00    --  -16.52 -38.00  60.00   92
  3  ω     -7.00  18.00   1.00  105.00    --   17.30  77.00  90.00   25
  4  ω     10.00  56.00   1.00  105.00    --   17.30 -99.00-180.00   46
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0025662000
_diffrn_orient_matrix_UB_12      -0.0438046000
_diffrn_orient_matrix_UB_13      -0.0291582000
_diffrn_orient_matrix_UB_21      0.0062399000
_diffrn_orient_matrix_UB_22      0.0693589000
_diffrn_orient_matrix_UB_23      -0.0151784000
_diffrn_orient_matrix_UB_31      0.0309916000
_diffrn_orient_matrix_UB_32      -0.0175527000
_diffrn_orient_matrix_UB_33      0.0126677000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1224
_reflns_number_total             4576
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.85a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2016/6 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.154
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.809
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         4576
_refine_ls_number_restraints     304
_refine_ls_R_factor_all          0.2828
_refine_ls_R_factor_gt           0.0794
_refine_ls_restrained_S_all      0.798
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1312
_refine_ls_wR_factor_ref         0.1888
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
2. Restrained distances
 C4-Cs1
 3.95 with sigma of 0.02
 Cs1-C4
 4 with sigma of 0.02
 C5-Cs1
 4 with sigma of 0.02
 Cs1-C8
 3.9 with sigma of 0.02
3. Rigid body (RIGU) restrains
 O7, Se1, O10, O8, O9
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C8, Cs1, O2, O4, O6, O1, O3, O5, C1, C9, C3, C2, C6, C7, C10, C11, C12, C5, C4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C11(H11A,H11B), C6(H6A,H6B), C5(H5A,H5B), C1(H1A,H1B), C2(H2A,
 H2B), C12(H12A,H12B), C4(H4A,H4B), C10(H10A,H10B), C7(H7A,H7B), C9(H9A,H9B),
 C8(H8A,H8B)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Cs1 Cs 0.64484(4) 0.13964(14) 0.36818(5) 0.0440(4) Uani 1 1 d D . . . .
Se1 Se 0.68740(7) 0.8890(3) 0.56795(9) 0.0718(7) Uani 1 1 d . . . . .
O4 O 0.6671(5) 0.2731(13) 0.2444(6) 0.052(3) Uani 1 1 d . . . . .
O3 O 0.5932(4) 0.0064(13) 0.2171(5) 0.045(3) Uani 1 1 d . . . . .
O6 O 0.5902(4) 0.4249(12) 0.4250(5) 0.052(3) Uani 1 1 d . . . . .
O1 O 0.5182(4) 0.1477(14) 0.3943(5) 0.054(3) Uani 1 1 d . . . . .
O2 O 0.5395(4) -0.0904(12) 0.3127(5) 0.049(3) Uani 1 1 d . . . . .
O5 O 0.6419(4) 0.5097(13) 0.3255(5) 0.051(3) Uani 1 1 d . . . . .
C3 C 0.5269(7) -0.161(2) 0.2497(8) 0.056(4) Uani 1 1 d . . . . .
H3A H 0.493959 -0.104484 0.218152 0.067 Uiso 1 1 calc R U . . .
H3B H 0.514116 -0.268837 0.251950 0.067 Uiso 1 1 calc R U . . .
O10 O 0.7458(5) 0.9167(15) 0.6282(5) 0.078(4) Uani 1 1 d . . . . .
C11 C 0.5368(8) 0.404(2) 0.4405(9) 0.066(5) Uani 1 1 d . . . . .
H11A H 0.502897 0.442418 0.403905 0.079 Uiso 1 1 calc R U . . .
H11B H 0.539187 0.465710 0.479624 0.079 Uiso 1 1 calc R U . . .
C6 C 0.6536(7) 0.186(2) 0.1850(9) 0.058(5) Uani 1 1 d . . . . .
H6A H 0.686551 0.196118 0.167970 0.069 Uiso 1 1 calc R U . . .
H6B H 0.618360 0.231717 0.152352 0.069 Uiso 1 1 calc R U . . .
C5 C 0.6425(6) 0.017(2) 0.1935(7) 0.058(4) Uani 1 1 d D . . . .
H5A H 0.633406 -0.038191 0.151390 0.070 Uiso 1 1 calc R U . . .
H5B H 0.677664 -0.031319 0.225061 0.070 Uiso 1 1 calc R U . . .
C1 C 0.5037(7) -0.011(2) 0.3980(9) 0.056(4) Uani 1 1 d . . . . .
H1A H 0.469511 -0.018796 0.413227 0.067 Uiso 1 1 calc R U . . .
H1B H 0.537077 -0.065049 0.430052 0.067 Uiso 1 1 calc R U . . .
C2 C 0.4897(6) -0.087(2) 0.3340(8) 0.057(4) Uani 1 1 d . . . . .
H2A H 0.476395 -0.194619 0.336994 0.068 Uiso 1 1 calc R U . . .
H2B H 0.457279 -0.030963 0.301669 0.068 Uiso 1 1 calc R U . . .
C12 C 0.5279(8) 0.239(2) 0.4526(9) 0.058(4) Uani 1 1 d . . . . .
H12A H 0.562771 0.198826 0.487446 0.069 Uiso 1 1 calc R U . . .
H12B H 0.493630 0.228145 0.467516 0.069 Uiso 1 1 calc R U . . .
C4 C 0.5780(7) -0.1615(17) 0.2251(7) 0.064(4) Uani 1 1 d D . . . .
H4A H 0.567374 -0.216195 0.182772 0.077 Uiso 1 1 calc R U . . .
H4B H 0.611917 -0.214983 0.256404 0.077 Uiso 1 1 calc R U . . .
C10 C 0.5939(8) 0.5790(19) 0.4044(9) 0.061(5) Uani 1 1 d . . . . .
H10A H 0.595726 0.652304 0.439942 0.073 Uiso 1 1 calc R U . . .
H10B H 0.559007 0.604201 0.366424 0.073 Uiso 1 1 calc R U . . .
O8 O 0.6321(7) 0.804(3) 0.5788(8) 0.163(8) Uani 1 1 d . . . . .
C7 C 0.6802(6) 0.437(2) 0.2409(9) 0.046(4) Uani 1 1 d . . . . .
H7A H 0.646819 0.486849 0.207282 0.055 Uiso 1 1 calc R U . . .
H7B H 0.714990 0.446731 0.226835 0.055 Uiso 1 1 calc R U . . .
C9 C 0.6486(7) 0.592(2) 0.3863(8) 0.062(5) Uani 1 1 d . . . . .
H9A H 0.656909 0.702903 0.381123 0.074 Uiso 1 1 calc R U . . .
H9B H 0.682235 0.548691 0.421640 0.074 Uiso 1 1 calc R U . . .
C8 C 0.6916(7) 0.5207(17) 0.3023(8) 0.058(4) Uani 1 1 d D . . . .
H8A H 0.726899 0.477059 0.335378 0.069 Uiso 1 1 calc R U . . .
H8B H 0.699525 0.631009 0.295868 0.069 Uiso 1 1 calc R U . . .
O11 O 0.7110(8) 1.316(2) 0.5346(7) 0.151(7) Uani 1 1 d . . . . .
O7 O 0.6984(7) 0.832(5) 0.5089(9) 0.311(16) Uani 1 1 d . . . . .
O9 O 0.6499(10) 1.049(3) 0.5460(14) 0.282(12) 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
Cs1 O4 3.076(10) . ?
Cs1 O3 3.246(9) . ?
Cs1 O6 3.166(9) . ?
Cs1 O1 3.231(9) . ?
Cs1 O2 3.075(9) . ?
Cs1 O5 3.254(11) . ?
Cs1 O10 3.187(11) 2_646 ?
Cs1 C1 3.829(15) . ?
Cs1 C9 3.847(17) . ?
Cs1 C8 3.827(13) . ?
Cs1 O11 3.672(17) 2_646 ?
Cs1 O11 3.688(16) 1_545 ?
Se1 O10 1.562(11) . ?
Se1 O8 1.581(14) . ?
Se1 O7 1.452(17) . ?
Se1 O9 1.60(2) . ?
O4 C6 1.407(18) . ?
O4 C7 1.430(17) . ?
O3 C5 1.422(15) . ?
O3 C4 1.489(17) . ?
O6 C11 1.422(16) . ?
O6 C10 1.388(17) . ?
O1 C1 1.397(19) . ?
O1 C12 1.415(19) . ?
O2 C3 1.408(17) . ?
O2 C2 1.400(15) . ?
O5 C9 1.435(16) . ?
O5 C8 1.428(14) . ?
C3 H3A 0.9700 . ?
C3 H3B 0.9700 . ?
C3 C4 1.472(19) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 C12 1.45(2) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C6 C5 1.48(2) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.45(2) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C4 H4A 0.9700 . ?
C4 H4B 0.9700 . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 C9 1.475(19) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C7 C8 1.43(2) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?

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
O4 Cs1 O3 52.4(3) . . ?
O4 Cs1 O6 105.0(3) . . ?
O4 Cs1 O1 125.1(3) . . ?
O4 Cs1 O5 53.2(3) . . ?
O4 Cs1 O10 82.3(3) . 2_646 ?
O4 Cs1 C1 132.5(3) . . ?
O4 Cs1 C9 73.5(3) . . ?
O4 Cs1 C8 38.9(3) . . ?
O4 Cs1 O11 86.7(3) . 2_646 ?
O4 Cs1 O11 122.7(4) . 1_545 ?
O3 Cs1 O5 95.2(3) . . ?
O3 Cs1 C1 89.4(3) . . ?
O3 Cs1 C9 115.7(3) . . ?
O3 Cs1 C8 89.2(3) . . ?
O3 Cs1 O11 132.4(3) . 2_646 ?
O3 Cs1 O11 175.1(3) . 1_545 ?
O6 Cs1 O3 125.3(3) . . ?
O6 Cs1 O1 52.8(3) . . ?
O6 Cs1 O5 53.2(3) . . ?
O6 Cs1 O10 151.1(3) . 2_646 ?
O6 Cs1 C1 72.4(3) . . ?
O6 Cs1 C9 37.0(3) . . ?
O6 Cs1 C8 72.8(3) . . ?
O6 Cs1 O11 54.5(3) . 1_545 ?
O6 Cs1 O11 84.1(3) . 2_646 ?
O1 Cs1 O3 96.6(3) . . ?
O1 Cs1 O5 95.4(3) . . ?
O1 Cs1 C1 20.7(3) . . ?
O1 Cs1 C9 87.3(3) . . ?
O1 Cs1 C8 116.5(3) . . ?
O1 Cs1 O11 129.6(3) . 2_646 ?
O1 Cs1 O11 86.9(4) . 1_545 ?
O2 Cs1 O4 104.5(3) . . ?
O2 Cs1 O3 53.8(3) . . ?
O2 Cs1 O6 104.3(3) . . ?
O2 Cs1 O1 53.0(3) . . ?
O2 Cs1 O5 124.2(3) . . ?
O2 Cs1 O10 100.6(3) . 2_646 ?
O2 Cs1 C1 37.9(3) . . ?
O2 Cs1 C9 131.1(3) . . ?
O2 Cs1 C8 133.6(3) . . ?
O2 Cs1 O11 131.1(4) . 1_545 ?
O2 Cs1 O11 163.4(3) . 2_646 ?
O5 Cs1 C1 115.4(3) . . ?
O5 Cs1 C9 21.3(3) . . ?
O5 Cs1 C8 21.4(3) . . ?
O5 Cs1 O11 72.3(3) . 2_646 ?
O5 Cs1 O11 81.0(3) . 1_545 ?
O10 Cs1 O3 81.5(3) 2_646 . ?
O10 Cs1 O1 143.5(3) 2_646 . ?
O10 Cs1 O5 121.2(3) 2_646 . ?
O10 Cs1 C1 123.3(3) 2_646 . ?
O10 Cs1 C9 126.5(3) 2_646 . ?
O10 Cs1 C8 100.0(3) 2_646 . ?
O10 Cs1 O11 97.8(4) 2_646 1_545 ?
O10 Cs1 O11 68.3(4) 2_646 2_646 ?
C1 Cs1 C9 107.9(3) . . ?
C8 Cs1 C1 136.0(3) . . ?
C8 Cs1 C9 36.7(3) . . ?
O11 Cs1 C1 95.1(4) 1_545 . ?
O11 Cs1 C1 137.9(4) 2_646 . ?
O11 Cs1 C9 63.4(4) 2_646 . ?
O11 Cs1 C9 60.8(4) 1_545 . ?
O11 Cs1 C8 62.4(4) 2_646 . ?
O11 Cs1 C8 86.1(4) 1_545 . ?
O11 Cs1 O11 43.5(5) 2_646 1_545 ?
O10 Se1 Cs1 36.3(4) . 2_666 ?
O10 Se1 O8 119.9(8) . . ?
O10 Se1 O9 111.5(11) . . ?
O8 Se1 Cs1 154.4(6) . 2_666 ?
O8 Se1 O9 91.3(12) . . ?
O7 Se1 Cs1 91.4(8) . 2_666 ?
O7 Se1 O10 113.5(8) . . ?
O7 Se1 O8 111.9(11) . . ?
O7 Se1 O9 105.7(18) . . ?
O9 Se1 Cs1 92.3(10) . 2_666 ?
C6 O4 Cs1 122.1(9) . . ?
C6 O4 C7 116.5(13) . . ?
C7 O4 Cs1 120.3(10) . . ?
C5 O3 Cs1 104.4(7) . . ?
C5 O3 C4 111.0(11) . . ?
C4 O3 Cs1 104.1(7) . . ?
C11 O6 Cs1 120.4(8) . . ?
C10 O6 Cs1 121.1(8) . . ?
C10 O6 C11 110.2(12) . . ?
C1 O1 Cs1 104.5(8) . . ?
C1 O1 C12 116.3(13) . . ?
C12 O1 Cs1 106.1(9) . . ?
C3 O2 Cs1 121.4(8) . . ?
C2 O2 Cs1 121.8(9) . . ?
C2 O2 C3 112.7(11) . . ?
C9 O5 Cs1 103.3(8) . . ?
C8 O5 Cs1 102.5(8) . . ?
C8 O5 C9 115.3(11) . . ?
O2 C3 H3A 108.8 . . ?
O2 C3 H3B 108.8 . . ?
O2 C3 C4 114.0(12) . . ?
H3A C3 H3B 107.7 . . ?
C4 C3 H3A 108.8 . . ?
C4 C3 H3B 108.8 . . ?
Se1 O10 Cs1 126.8(6) . 2_666 ?
O6 C11 H11A 109.5 . . ?
O6 C11 H11B 109.5 . . ?
O6 C11 C12 110.7(13) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
O4 C6 H6A 109.0 . . ?
O4 C6 H6B 109.0 . . ?
O4 C6 C5 113.0(14) . . ?
H6A C6 H6B 107.8 . . ?
C5 C6 H6A 109.0 . . ?
C5 C6 H6B 109.0 . . ?
Cs1 C5 H5A 162.3 . . ?
Cs1 C5 H5B 73.1 . . ?
O3 C5 Cs1 54.6(6) . . ?
O3 C5 C6 107.6(12) . . ?
O3 C5 H5A 110.2 . . ?
O3 C5 H5B 110.2 . . ?
C6 C5 Cs1 84.9(9) . . ?
C6 C5 H5A 110.2 . . ?
C6 C5 H5B 110.2 . . ?
H5A C5 H5B 108.5 . . ?
Cs1 C1 H1A 162.1 . . ?
Cs1 C1 H1B 73.8 . . ?
O1 C1 Cs1 54.8(7) . . ?
O1 C1 H1A 109.4 . . ?
O1 C1 H1B 109.4 . . ?
O1 C1 C2 111.0(15) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 Cs1 85.9(9) . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
O2 C2 C1 111.3(13) . . ?
O2 C2 H2A 109.4 . . ?
O2 C2 H2B 109.4 . . ?
C1 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
Cs1 C12 H12A 73.9 . . ?
Cs1 C12 H12B 160.4 . . ?
O1 C12 Cs1 53.4(7) . . ?
O1 C12 C11 110.9(15) . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
C11 C12 Cs1 87.5(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 108.0 . . ?
Cs1 C4 H4A 162.8 . . ?
Cs1 C4 H4B 74.7 . . ?
O3 C4 Cs1 54.1(6) . . ?
O3 C4 H4A 110.3 . . ?
O3 C4 H4B 110.3 . . ?
C3 C4 Cs1 83.3(8) . . ?
C3 C4 O3 107.2(12) . . ?
C3 C4 H4A 110.3 . . ?
C3 C4 H4B 110.3 . . ?
H4A C4 H4B 108.5 . . ?
O6 C10 H10A 110.1 . . ?
O6 C10 H10B 110.1 . . ?
O6 C10 C9 108.0(13) . . ?
H10A C10 H10B 108.4 . . ?
C9 C10 H10A 110.1 . . ?
C9 C10 H10B 110.1 . . ?
O4 C7 H7A 108.7 . . ?
O4 C7 H7B 108.7 . . ?
O4 C7 C8 114.1(14) . . ?
H7A C7 H7B 107.6 . . ?
C8 C7 H7A 108.7 . . ?
C8 C7 H7B 108.7 . . ?
Cs1 C9 H9A 161.4 . . ?
Cs1 C9 H9B 71.6 . . ?
O5 C9 Cs1 55.4(7) . . ?
O5 C9 C10 111.0(14) . . ?
O5 C9 H9A 109.4 . . ?
O5 C9 H9B 109.4 . . ?
C10 C9 Cs1 87.6(9) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
Cs1 C8 H8A 72.3 . . ?
Cs1 C8 H8B 162.7 . . ?
O5 C8 Cs1 56.1(6) . . ?
O5 C8 C7 111.1(12) . . ?
O5 C8 H8A 109.4 . . ?
O5 C8 H8B 109.4 . . ?
C7 C8 Cs1 86.0(9) . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
H8A C8 H8B 108.0 . . ?
Cs1 O11 Cs1 113.4(5) 2_666 1_565 ?

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
Cs1 O4 C6 C5 -14.1(16) . . . . ?
Cs1 O4 C7 C8 9.9(16) . . . . ?
Cs1 O3 C5 C6 -70.1(13) . . . . ?
Cs1 O3 C4 C3 68.0(11) . . . . ?
Cs1 O6 C11 C12 22.9(19) . . . . ?
Cs1 O6 C10 C9 -29.2(17) . . . . ?
Cs1 O1 C1 C2 -68.6(13) . . . . ?
Cs1 O1 C12 C11 69.9(14) . . . . ?
Cs1 O2 C3 C4 20.6(18) . . . . ?
Cs1 O2 C2 C1 -21.1(17) . . . . ?
Cs1 O5 C9 C10 -71.4(13) . . . . ?
Cs1 O5 C8 C7 69.6(13) . . . . ?
Cs1 C1 C2 O2 14.3(12) . . . . ?
O4 C6 C5 Cs1 9.5(11) . . . . ?
O4 C6 C5 O3 59.9(17) . . . . ?
O4 C7 C8 Cs1 -6.9(11) . . . . ?
O4 C7 C8 O5 -58.1(17) . . . . ?
O6 C11 C12 Cs1 -16.0(13) . . . . ?
O6 C11 C12 O1 -65.0(19) . . . . ?
O6 C10 C9 Cs1 20.2(12) . . . . ?
O6 C10 C9 O5 71.5(17) . . . . ?
O1 C1 C2 O2 64.0(18) . . . . ?
O2 C3 C4 Cs1 -13.9(12) . . . . ?
O2 C3 C4 O3 -63.0(17) . . . . ?
C3 O2 C2 C1 -178.7(14) . . . . ?
C11 O6 C10 C9 -177.7(14) . . . . ?
C6 O4 C7 C8 178.0(12) . . . . ?
C5 O3 C4 Cs1 111.8(10) . . . . ?
C5 O3 C4 C3 179.8(11) . . . . ?
C1 O1 C12 Cs1 115.7(12) . . . . ?
C1 O1 C12 C11 -174.4(13) . . . . ?
C2 O2 C3 C4 178.3(13) . . . . ?
C12 O1 C1 Cs1 -116.6(13) . . . . ?
C12 O1 C1 C2 174.8(13) . . . . ?
C4 O3 C5 Cs1 -111.6(10) . . . . ?
C4 O3 C5 C6 178.3(13) . . . . ?
C10 O6 C11 C12 171.6(16) . . . . ?
O8 Se1 O10 Cs1 -167.2(10) . . . 2_666 ?
C7 O4 C6 C5 178.0(12) . . . . ?
C9 O5 C8 Cs1 111.5(12) . . . . ?
C9 O5 C8 C7 -178.9(13) . . . . ?
C8 O5 C9 Cs1 -111.0(11) . . . . ?
C8 O5 C9 C10 177.6(13) . . . . ?
O7 Se1 O10 Cs1 56.9(19) . . . 2_666 ?
O9 Se1 O10 Cs1 -62.4(14) . . . 2_666 ?

_olex2_submission_original_sample_id Cr6CsSe
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.227
_oxdiff_exptl_absorpt_empirical_full_min 0.879
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.9182 6916 2106 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.0818 7058 2106 nmt -0.9823 -0.0285 0.0472 -0.0035 1.0048 -0.0005 -0.0455
0.0055 -1.0012

_twin_special_details            
;
Component 2 rotated by 177.2725° 
around [-0.01 1.00 0.00] (reciprocal) or [-0.00 1.00 -0.00] (direct)
;
# start Validation Reply Form
_vrf_PLAT026_pppp_twin1_hklf4    
;
PROBLEM: Ratio Observed / Unique Reflections (too) Low .. 27% Check
RESPONSE: sample were wealky diffracting, and invarably obtained as twinned,
a considerable fraction of reflections were discarded during  twinning treatment.
;
