#------------------------------------------------------------------------------
#$Date: 2020-05-08 18:28:45 +0300 (Fri, 08 May 2020) $
#$Revision: 251925 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/04/7240491.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7240491
loop_
_publ_author_name
'Huskic, Igor'
'Arhangelskis, Mihails'
'Fri\<s\<ci\'c, Tomislav'
_publ_section_title
;
 Solvent-free ageing reactions of rare earth element oxides: From
 geomimetic synthesis of new metal-organic materials towards a simple,
 environmentally friendly separation of scandium
;
_journal_name_full               'Green Chemistry'
_journal_paper_doi               10.1039/D0GC00454E
_journal_year                    2020
_chemical_formula_sum            'C7 H12 K3.5 O20 Sc'
_chemical_formula_weight         597.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-11-04 deposited with the CCDC.	2020-05-08 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.190(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.8839(14)
_cell_length_b                   11.4558(10)
_cell_length_c                   22.7314(19)
_cell_measurement_reflns_used    38393
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      144.285
_cell_measurement_theta_min      7.784
_cell_volume                     4133.2(6)
_computing_cell_refinement       'SAINT V8.35A, Bruker-AXS'
_computing_data_collection       'APEX 2, Bruker-AXS'
_computing_data_reduction        'SAINT V8.35A, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0738
_diffrn_reflns_av_unetI/netI     0.0396
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            35859
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         72.485
_diffrn_reflns_theta_min         3.892
_diffrn_source                   'sealed x-ray tube'
_exptl_absorpt_coefficient_mu    10.281
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1, G. Sheldrick'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.922
_exptl_crystal_description       block
_exptl_crystal_F_000             2412
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.483
_refine_diff_density_min         -0.674
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4080
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0693P)^2^+16.4014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1263
_refine_ls_wR_factor_ref         0.1425
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3354
_reflns_number_total             4080
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0gc00454e1.cif
_cod_data_source_block           Sc2K8ox7
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C7 H12 K3.50 O20 Sc'
_cod_database_code               7240491
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_res_file
;
TITL IH170_0m_a.res in C2/c
    IH170_0m_a.res
    created by SHELXL-2018/3 at 18:46:51 on 01-Nov-2019
REM Old TITL IH170_0m in C2/c
REM SHELXT solution in C2/c
REM R1 0.154,  Rweak 0.003,  Alpha 0.027,  Orientation as input
REM Formula found by SHELXT:  C22 K7 O34 Sc2
CELL  1.54178  15.8839  11.4558  22.7314   90.000   92.190   90.000
ZERR    8.000   0.0014   0.0010   0.0019    0.000    0.004    0.000
LATT  7
SYMM -X, Y, 1/2-Z
SFAC C K O Sc H

UNIT 56 28 160 8 96
TEMP 0
L.S. 10
BOND $H
dfix 0.95 0.002 O4 H1 O4 H2 O6 H3 O6 H4 O5 H5
dfix 0.95 0.002 O5a H12a O5a H11a O5b H12b O5b H11b
dfix 0.95 0.002 O5 H8 O8 H9 O8 H10
dfix 0.95 0.002 O7 H7 O7 H6
dang 1.6 H1 H2 H6 H7 H9 H10 H5 H8 H3 H4 H11a H12a H11b H12b
dang -3.1 0.002 K1 H6 K3 H5 K3 H9 K4 H9 K3 H10 K4 H10 K4 H8 K4 H4
dang -3.1 0.002 K3 H8 K1 H7 K4 H3
LIST 4
acta
omit -1   1   3
omit -2 0 2
FMAP 2

PLAN 20
WGHT    0.069300   16.401400
FVAR       0.20572   0.56726
SC1   4    0.384734    0.317294    0.644676    11.00000    0.02409    0.02161 =
         0.02073    0.00133    0.00225   -0.00045
K1    2    0.597734    0.455290    0.594870    11.00000    0.04703    0.06258 =
         0.04735    0.01892   -0.00446   -0.02085
C1    1    0.337947    0.368656    0.517099    11.00000    0.04259    0.04283 =
         0.03198    0.00301   -0.00079   -0.00950
O1    3    0.301511    0.400404    0.470914    11.00000    0.04693    0.09739 =
         0.03537    0.02245   -0.00516   -0.00931
K2    2    0.272321    0.819269    0.727213    11.00000    0.04126    0.02753 =
         0.04574    0.00172    0.01719   -0.00112
O2    3    0.418752    0.130889    0.642040    11.00000    0.03405    0.02264 =
         0.05598    0.00281    0.01720    0.00002
C2    1    0.432806    0.345308    0.517913    11.00000    0.04611    0.04304 =
         0.02557    0.00128    0.00269   -0.00211
O3    3    0.471664    0.356254    0.472285    11.00000    0.06010    0.12343 =
         0.04042    0.02743    0.01952    0.01841
C3    1    0.367342    0.054187    0.659011    11.00000    0.03396    0.02411 =
         0.04140    0.00351    0.00653   -0.00140
K3    2    0.000000    0.359039    0.750000    10.50000    0.04041    0.06874 =
         0.07923    0.00000    0.01057    0.00000
K4    2    0.144166    0.329415    0.599856    11.00000    0.03596    0.07534 =
         0.03975   -0.00094   -0.00164    0.00278
C4    1    0.277309    0.100586    0.667450    11.00000    0.03360    0.02318 =
         0.02565   -0.00139    0.00338   -0.00262
O4    3    0.530963    0.098242    0.544178    11.00000    0.05764    0.05141 =
         0.04050    0.00026    0.00693    0.02813
H2    5    0.566673    0.115074    0.577618    11.00000   -1.50000
H1    5    0.549433    0.146941    0.513368    11.00000   -1.50000
O5    3    0.078250    0.510781    0.671929    11.00000    0.04291    0.05764 =
         0.12395    0.00455    0.00978    0.00229
C5    1    0.381545    0.579977    0.662110    11.00000    0.03941    0.02669 =
         0.04731    0.00050    0.00884   -0.00120
H8    5    0.129457    0.523660    0.693878    11.00000   -1.50000
C6    1    0.289415    0.542966    0.669879    11.00000    0.03340    0.02727 =
         0.03543   -0.00049    0.00183    0.00051
O6    3    0.131843    0.437779    0.492061    11.00000    0.07291    0.13094 =
         0.07412    0.01956   -0.00138    0.02091
H4    5    0.159668    0.510073    0.499324    11.00000   -1.50000
H3    5    0.072697    0.441833    0.484381    11.00000   -1.50000
C7    1    0.461329    0.307155    0.768879    11.00000    0.02836    0.02278 =
         0.02068   -0.00050    0.00440    0.00121

O8    3    0.080608    0.191934    0.686032    11.00000    0.04652    0.07951 =
         0.08777   -0.00815    0.01336   -0.00561
O10   3    0.463878    0.313114    0.567037    11.00000    0.03420    0.03929 =
         0.02497    0.00028    0.00626    0.00110
O11   3    0.430334    0.497673    0.648021    11.00000    0.03406    0.02668 =
         0.04951    0.00098    0.00863   -0.00288
O12   3    0.278463    0.434227    0.672207    11.00000    0.03106    0.02236 =
         0.04059   -0.00048    0.00458    0.00008
O13   3    0.234405    0.618598    0.672901    11.00000    0.03892    0.02876 =
         0.09533   -0.00498    0.00400    0.00868
O14   3    0.401959    0.682368    0.670158    11.00000    0.05424    0.02801 =
         0.12606   -0.01417    0.02581   -0.00945
O15   3    0.220009    0.032748    0.678740    11.00000    0.03221    0.03167 =
         0.05705    0.00760    0.00296   -0.00776
O16   3    0.271340    0.210550    0.662573    11.00000    0.02744    0.02441 =
         0.03742    0.00192    0.00186   -0.00163
O17   3    0.382904   -0.049079    0.668921    11.00000    0.04619    0.02493 =
         0.09886    0.01310    0.02540    0.00572
O18   3    0.474227    0.308570    0.823229    11.00000    0.02572    0.04277 =
         0.02132   -0.00416    0.00319   -0.00026
O19   3    0.391077    0.306737    0.741865    11.00000    0.02459    0.04333 =
         0.02341    0.00077    0.00068    0.00012
O9    3    0.305766    0.350675    0.565577    11.00000    0.03786    0.05828 =
         0.02601    0.00706    0.00008   -0.00165
H10   5    0.128585    0.173953    0.710547    11.00000   -1.50000
H9    5    0.035152    0.152242    0.666479    11.00000   -1.50000
H5    5    0.035112    0.567916    0.667771    11.00000   -1.50000
O7    3    0.702400    0.261888    0.568018    11.00000    0.36380    0.20965 =
         0.16028    0.05045    0.02592    0.17254
H7    5    0.669333    0.204357    0.586439    11.00000   -1.50000
H6    5    0.695987    0.268691    0.526440    11.00000   -1.50000
part 1
O5A   3    0.537355    0.154470    0.430395    10.56726    0.07513    0.07674 =
         0.05852    0.00348    0.02017    0.00386
H12A  5    0.531151    0.084867    0.452514    10.56726   -1.50000
H11A  5    0.541349    0.226837    0.450709    10.56726   -1.50000
part 2
O5B   3    0.607831    0.183743    0.449946    10.43274    0.08008    0.05913 =
         0.05522    0.00697    0.02330    0.02444
H12B  5    0.660589    0.199173    0.433220    10.43274   -1.50000
H11B  5    0.560415    0.179344    0.423274    10.43274   -1.50000
part 0

HKLF 4




REM  IH170_0m_a.res in C2/c
REM wR2 = 0.1425, GooF = S = 1.052, Restrained GooF = 1.051 for all data
REM R1 = 0.0481 for 3354 Fo > 4sig(Fo) and 0.0606 for all 4080 data
REM 337 parameters refined using 32 restraints

END

WGHT      0.0692     16.4121

REM Highest difference peak  0.483,  deepest hole -0.674,  1-sigma level  0.098
Q1    1   0.3889  0.3542  0.4777  11.00000  0.05    0.48
Q2    1   0.5900  0.1562  0.6050  11.00000  0.05    0.45
Q3    1   0.1914  0.4215  0.4736  11.00000  0.05    0.42
Q4    1   0.1061  0.3988  0.5990  11.00000  0.05    0.41
Q5    1   0.2335  0.8230  0.6982  11.00000  0.05    0.38
Q6    1   0.5844  0.5293  0.6220  11.00000  0.05    0.38
Q7    1   0.1345  0.5056  0.5220  11.00000  0.05    0.37
Q8    1   0.6418  0.3960  0.5855  11.00000  0.05    0.32
Q9    1   0.6895  0.2448  0.5597  11.00000  0.05    0.32
Q10   1   0.7159  0.3193  0.6070  11.00000  0.05    0.31
Q11   1   0.4988  0.2750  0.8189  11.00000  0.05    0.31
Q12   1   0.6342  0.2283  0.5716  11.00000  0.05    0.30
Q13   1   0.5098  0.1974  0.4395  11.00000  0.05    0.30
Q14   1   0.3904  0.3339  0.5305  11.00000  0.05    0.29
Q15   1   0.0377  0.4226  0.4989  11.00000  0.05    0.29
Q16   1   0.3993  0.3386  0.7381  11.00000  0.05    0.29
Q17   1   0.2353  0.3255  0.6713  11.00000  0.05    0.29
Q18   1   0.4261  0.4516  0.6699  11.00000  0.05    0.28
Q19   1   0.3103  0.8438  0.7326  11.00000  0.05    0.28
Q20   1   0.7147  0.2252  0.6014  11.00000  0.05    0.28
;
_shelx_res_checksum              59407
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'
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
Sc1 Sc 0.38473(4) 0.31729(5) 0.64468(2) 0.02211(17) Uani 1 1 d . . . . .
K1 K 0.59773(6) 0.45529(9) 0.59487(4) 0.0525(3) Uani 1 1 d D . . . .
C1 C 0.3379(3) 0.3687(4) 0.51710(16) 0.0392(8) Uani 1 1 d . . . . .
O1 O 0.3015(2) 0.4004(4) 0.47091(13) 0.0601(9) Uani 1 1 d . . . . .
K2 K 0.27232(5) 0.81927(6) 0.72721(4) 0.0378(2) Uani 1 1 d . . . . .
O2 O 0.41875(16) 0.1309(2) 0.64204(12) 0.0372(6) Uani 1 1 d . . . . .
C2 C 0.4328(3) 0.3453(4) 0.51791(15) 0.0382(8) Uani 1 1 d . . . . .
O3 O 0.4717(2) 0.3563(4) 0.47228(14) 0.0742(12) Uani 1 1 d . . . . .
C3 C 0.3673(2) 0.0542(3) 0.65901(16) 0.0330(7) Uani 1 1 d . . . . .
K3 K 0.000000 0.35904(15) 0.750000 0.0626(4) Uani 1 2 d DS T P . .
K4 K 0.14417(6) 0.32941(10) 0.59986(4) 0.0504(3) Uani 1 1 d D . . . .
C4 C 0.2773(2) 0.1006(3) 0.66745(14) 0.0274(7) Uani 1 1 d . . . . .
O4 O 0.5310(2) 0.0982(3) 0.54418(13) 0.0497(7) Uani 1 1 d D . . . .
H2 H 0.567(3) 0.115(5) 0.5776(13) 0.075 Uiso 1 1 d D U . . .
H1 H 0.549(3) 0.147(4) 0.5134(14) 0.075 Uiso 1 1 d D U . . .
O5 O 0.0783(2) 0.5108(3) 0.6719(2) 0.0747(11) Uani 1 1 d D . . . .
C5 C 0.3815(2) 0.5800(3) 0.66211(18) 0.0376(8) Uani 1 1 d . . . . .
H8 H 0.1295(3) 0.5237(3) 0.69388(16) 0.056 Uiso 1 1 d D U . . .
C6 C 0.2894(2) 0.5430(3) 0.66988(15) 0.0320(7) Uani 1 1 d . . . . .
O6 O 0.1318(3) 0.4378(5) 0.4921(2) 0.0928(14) Uani 1 1 d D . . . .
H4 H 0.160(4) 0.510(2) 0.4993(7) 0.139 Uiso 1 1 d D U . . .
H3 H 0.0727(4) 0.442(5) 0.4844(13) 0.139 Uiso 1 1 d D U . . .
C7 C 0.4613(2) 0.3072(3) 0.76888(13) 0.0239(6) Uani 1 1 d . . . . .
O8 O 0.0806(2) 0.1919(4) 0.68603(19) 0.0710(11) Uani 1 1 d D . . . .
O10 O 0.46388(16) 0.3131(2) 0.56704(10) 0.0327(5) Uani 1 1 d . . . . .
O11 O 0.43033(16) 0.4977(2) 0.64802(12) 0.0366(6) Uani 1 1 d . . . . .
O12 O 0.27846(15) 0.4342(2) 0.67221(11) 0.0313(5) Uani 1 1 d . . . . .
O13 O 0.23441(18) 0.6186(2) 0.67290(17) 0.0543(8) Uani 1 1 d . . . . .
O14 O 0.4020(2) 0.6824(3) 0.6702(2) 0.0689(11) Uani 1 1 d . . . . .
O15 O 0.22001(16) 0.0327(2) 0.67874(13) 0.0403(6) Uani 1 1 d . . . . .
O16 O 0.27134(14) 0.2106(2) 0.66257(10) 0.0297(5) Uani 1 1 d . . . . .
O17 O 0.38290(19) -0.0491(2) 0.66892(17) 0.0561(9) Uani 1 1 d . . . . .
O18 O 0.47423(14) 0.3086(2) 0.82323(10) 0.0299(5) Uani 1 1 d . . . . .
O19 O 0.39108(14) 0.3067(2) 0.74186(10) 0.0304(5) Uani 1 1 d . . . . .
O9 O 0.30577(17) 0.3507(3) 0.56558(11) 0.0407(6) Uani 1 1 d . . . . .
H10 H 0.1286(3) 0.1740(4) 0.71055(16) 0.061 Uiso 1 1 d D U . . .
H9 H 0.0352(3) 0.1522(3) 0.66648(18) 0.061 Uiso 1 1 d D U . . .
H5 H 0.0351(11) 0.5679(19) 0.6678(14) 0.061 Uiso 1 1 d D U . . .
O7 O 0.7024(8) 0.2619(9) 0.5680(4) 0.244(6) Uani 1 1 d D . . . .
H7 H 0.669(3) 0.2044(13) 0.586(4) 0.366 Uiso 1 1 d D U . . .
H6 H 0.696(5) 0.269(5) 0.5264(4) 0.366 Uiso 1 1 d D U . . .
O5A O 0.5374(5) 0.1545(8) 0.4304(3) 0.0697(19) Uani 0.5673 1 d D . P A 1
H12A H 0.531(8) 0.085(4) 0.453(3) 0.105 Uiso 0.5673 1 d D U P B 1
H11A H 0.541(9) 0.227(3) 0.451(3) 0.105 Uiso 0.5673 1 d D U P C 1
O5B O 0.6078(6) 0.1837(7) 0.4499(4) 0.064(2) Uani 0.4327 1 d D . P D 2
H12B H 0.661(3) 0.199(12) 0.433(4) 0.096 Uiso 0.4327 1 d D U P E 2
H11B H 0.560(3) 0.18(2) 0.423(3) 0.096 Uiso 0.4327 1 d D U P F 2
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Sc1 0.0241(3) 0.0216(3) 0.0207(3) 0.0013(2) 0.0022(2) -0.0005(2)
K1 0.0470(5) 0.0626(6) 0.0473(5) 0.0189(4) -0.0045(4) -0.0209(4)
C1 0.043(2) 0.043(2) 0.0320(18) 0.0030(15) -0.0008(15) -0.0095(17)
O1 0.0469(17) 0.097(3) 0.0354(15) 0.0224(16) -0.0052(12) -0.0093(17)
K2 0.0413(4) 0.0275(4) 0.0457(4) 0.0017(3) 0.0172(3) -0.0011(3)
O2 0.0340(13) 0.0226(12) 0.0560(15) 0.0028(11) 0.0172(11) 0.0000(10)
C2 0.046(2) 0.043(2) 0.0256(16) 0.0013(15) 0.0027(15) -0.0021(17)
O3 0.060(2) 0.123(3) 0.0404(17) 0.0274(19) 0.0195(15) 0.018(2)
C3 0.0340(17) 0.0241(16) 0.0414(18) 0.0035(14) 0.0065(14) -0.0014(13)
K3 0.0404(7) 0.0687(10) 0.0792(10) 0.000 0.0106(7) 0.000
K4 0.0360(4) 0.0753(7) 0.0397(5) -0.0009(4) -0.0016(3) 0.0028(4)
C4 0.0336(17) 0.0232(15) 0.0256(15) -0.0014(12) 0.0034(13) -0.0026(13)
O4 0.0576(18) 0.0514(17) 0.0405(15) 0.0003(13) 0.0069(13) 0.0281(15)
O5 0.0429(18) 0.058(2) 0.124(3) 0.005(2) 0.010(2) 0.0023(15)
C5 0.0394(19) 0.0267(17) 0.047(2) 0.0005(15) 0.0088(16) -0.0012(15)
C6 0.0334(17) 0.0273(16) 0.0354(17) -0.0005(13) 0.0018(14) 0.0005(14)
O6 0.073(3) 0.131(4) 0.074(3) 0.020(3) -0.001(2) 0.021(3)
C7 0.0284(16) 0.0228(15) 0.0207(14) -0.0005(11) 0.0044(12) 0.0012(12)
O8 0.0465(19) 0.080(3) 0.088(3) -0.008(2) 0.0134(18) -0.0056(17)
O10 0.0342(13) 0.0393(13) 0.0250(11) 0.0003(9) 0.0063(9) 0.0011(10)
O11 0.0341(13) 0.0267(12) 0.0495(14) 0.0010(11) 0.0086(11) -0.0029(10)
O12 0.0311(12) 0.0224(11) 0.0406(13) -0.0005(9) 0.0046(10) 0.0001(9)
O13 0.0389(15) 0.0288(14) 0.095(2) -0.0050(14) 0.0040(15) 0.0087(12)
O14 0.0542(19) 0.0280(15) 0.126(3) -0.0142(17) 0.026(2) -0.0095(13)
O15 0.0322(13) 0.0317(13) 0.0571(16) 0.0076(11) 0.0030(11) -0.0078(10)
O16 0.0274(11) 0.0244(11) 0.0374(12) 0.0019(9) 0.0019(9) -0.0016(9)
O17 0.0462(16) 0.0249(13) 0.099(3) 0.0131(14) 0.0254(16) 0.0057(12)
O18 0.0257(11) 0.0428(13) 0.0213(10) -0.0042(9) 0.0032(9) -0.0003(10)
O19 0.0246(11) 0.0433(14) 0.0234(11) 0.0008(9) 0.0007(9) 0.0001(9)
O9 0.0379(14) 0.0583(17) 0.0260(12) 0.0071(11) 0.0001(10) -0.0016(12)
O7 0.364(15) 0.210(10) 0.160(8) 0.050(7) 0.026(9) 0.173(11)
O5A 0.075(5) 0.077(5) 0.059(4) 0.003(3) 0.020(3) 0.004(4)
O5B 0.080(6) 0.059(5) 0.055(4) 0.007(4) 0.023(4) 0.024(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sc Sc 0.3119 1.5331 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Sc1 O11 92.41(11) . . ?
O9 Sc1 O2 106.30(11) . . ?
O11 Sc1 O2 146.51(10) . . ?
O9 Sc1 O10 70.88(10) . . ?
O11 Sc1 O10 81.40(9) . . ?
O2 Sc1 O10 79.01(9) . . ?
O9 Sc1 O19 146.52(10) . . ?
O11 Sc1 O19 90.83(10) . . ?
O2 Sc1 O19 88.41(10) . . ?
O10 Sc1 O19 142.43(9) . . ?
O9 Sc1 O16 78.68(10) . . ?
O11 Sc1 O16 141.29(9) . . ?
O2 Sc1 O16 70.96(9) . . ?
O10 Sc1 O16 128.59(9) . . ?
O19 Sc1 O16 78.10(9) . . ?
O9 Sc1 O12 73.33(10) . . ?
O11 Sc1 O12 71.39(9) . . ?
O2 Sc1 O12 140.14(9) . . ?
O10 Sc1 O12 133.49(9) . . ?
O19 Sc1 O12 76.23(9) . . ?
O16 Sc1 O12 69.96(9) . . ?
O9 Sc1 O18 141.17(9) . 2_656 ?
O11 Sc1 O18 73.56(9) . 2_656 ?
O2 Sc1 O18 74.54(9) . 2_656 ?
O10 Sc1 O18 71.30(9) . 2_656 ?
O19 Sc1 O18 71.24(8) . 2_656 ?
O16 Sc1 O18 133.90(9) . 2_656 ?
O12 Sc1 O18 131.08(9) . 2_656 ?
O9 Sc1 K2 104.44(7) . 4_546 ?
O11 Sc1 K2 100.86(7) . 4_546 ?
O2 Sc1 K2 100.96(7) . 4_546 ?
O10 Sc1 K2 174.98(7) . 4_546 ?
O19 Sc1 K2 42.39(6) . 4_546 ?
O16 Sc1 K2 47.40(6) . 4_546 ?
O12 Sc1 K2 44.42(6) . 4_546 ?
O18 Sc1 K2 113.60(6) 2_656 4_546 ?
O9 Sc1 K4 42.01(7) . . ?
O11 Sc1 K4 107.07(7) . . ?
O2 Sc1 K4 105.36(7) . . ?
O10 Sc1 K4 111.87(7) . . ?
O19 Sc1 K4 105.57(6) . . ?
O16 Sc1 K4 43.92(6) . . ?
O12 Sc1 K4 47.19(6) . . ?
O18 Sc1 K4 176.80(6) 2_656 . ?
K2 Sc1 K4 63.23(2) 4_546 . ?
O9 Sc1 K1 99.52(7) . . ?
O11 Sc1 K1 49.07(7) . . ?
O2 Sc1 K1 99.60(7) . . ?
O10 Sc1 K1 42.01(7) . . ?
O19 Sc1 K1 107.59(6) . . ?
O16 Sc1 K1 169.16(7) . . ?
O12 Sc1 K1 120.00(6) . . ?
O18 Sc1 K1 44.08(6) 2_656 . ?
K2 Sc1 K1 142.36(3) 4_546 . ?
K4 Sc1 K1 138.64(3) . . ?
O10 K1 O1 133.57(9) . 5_666 ?
O10 K1 O18 57.30(7) . 2_656 ?
O1 K1 O18 168.12(8) 5_666 2_656 ?
O10 K1 O15 148.84(8) . 3 ?
O1 K1 O15 77.29(9) 5_666 3 ?
O18 K1 O15 91.59(7) 2_656 3 ?
O10 K1 O3 92.64(11) . 5_666 ?
O1 K1 O3 58.55(10) 5_666 5_666 ?
O18 K1 O3 131.04(9) 2_656 5_666 ?
O15 K1 O3 111.59(12) 3 5_666 ?
O10 K1 O7 86.7(3) . . ?
O1 K1 O7 89.7(3) 5_666 . ?
O18 K1 O7 86.1(2) 2_656 . ?
O15 K1 O7 89.8(3) 3 . ?
O3 K1 O7 133.9(2) 5_666 . ?
O10 K1 O11 59.76(7) . . ?
O1 K1 O11 131.14(10) 5_666 . ?
O18 K1 O11 55.68(7) 2_656 . ?
O15 K1 O11 105.99(8) 3 . ?
O3 K1 O11 76.23(9) 5_666 . ?
O7 K1 O11 138.1(3) . . ?
O10 K1 C2 21.02(8) . . ?
O1 K1 C2 113.52(9) 5_666 . ?
O18 K1 C2 77.81(8) 2_656 . ?
O15 K1 C2 168.89(9) 3 . ?
O3 K1 C2 74.04(12) 5_666 . ?
O7 K1 C2 92.7(3) . . ?
O11 K1 C2 65.34(8) . . ?
O10 K1 O8 122.14(8) . 3 ?
O1 K1 O8 85.15(11) 5_666 3 ?
O18 K1 O8 91.66(9) 2_656 3 ?
O15 K1 O8 53.82(9) 3 3 ?
O3 K1 O8 71.70(12) 5_666 3 ?
O7 K1 O8 143.5(3) . 3 ?
O11 K1 O8 62.42(8) . 3 ?
C2 K1 O8 122.40(10) . 3 ?
O10 K1 C1 115.42(8) . 5_666 ?
O1 K1 C1 19.48(9) 5_666 5_666 ?
O18 K1 C1 172.38(9) 2_656 5_666 ?
O15 K1 C1 95.73(9) 3 5_666 ?
O3 K1 C1 43.61(10) 5_666 5_666 ?
O7 K1 C1 96.0(2) . 5_666 ?
O11 K1 C1 119.77(9) . 5_666 ?
C2 K1 C1 94.76(9) . 5_666 ?
O8 K1 C1 90.93(10) 3 5_666 ?
O10 K1 C2 97.84(9) . 5_666 ?
O1 K1 C2 43.46(9) 5_666 5_666 ?
O18 K1 C2 147.72(9) 2_656 5_666 ?
O15 K1 C2 111.61(9) 3 5_666 ?
O3 K1 C2 19.68(9) 5_666 5_666 ?
O7 K1 C2 114.9(2) . 5_666 ?
O11 K1 C2 95.18(9) . 5_666 ?
C2 K1 C2 77.04(11) . 5_666 ?
O8 K1 C2 85.04(10) 3 5_666 ?
C1 K1 C2 25.66(10) 5_666 5_666 ?
O10 K1 Sc1 32.69(5) . . ?
O1 K1 Sc1 155.85(7) 5_666 . ?
O18 K1 Sc1 35.61(5) 2_656 . ?
O15 K1 Sc1 120.67(6) 3 . ?
O3 K1 Sc1 98.02(8) 5_666 . ?
O7 K1 Sc1 105.3(3) . . ?
O11 K1 Sc1 33.45(5) . . ?
C2 K1 Sc1 48.26(6) . . ?
O8 K1 Sc1 93.14(6) 3 . ?
C1 K1 Sc1 137.05(7) 5_666 . ?
C2 K1 Sc1 112.39(7) 5_666 . ?
O1 C1 O9 127.2(4) . . ?
O1 C1 C2 119.4(3) . . ?
O9 C1 C2 113.4(3) . . ?
O1 C1 K1 48.7(2) . 5_666 ?
O9 C1 K1 153.4(3) . 5_666 ?
C2 C1 K1 77.9(2) . 5_666 ?
O1 C1 K4 66.2(3) . 7_556 ?
O9 C1 K4 127.5(3) . 7_556 ?
C2 C1 K4 77.8(2) . 7_556 ?
K1 C1 K4 77.50(8) 5_666 7_556 ?
C1 O1 K1 111.9(3) . 5_666 ?
C1 O1 K4 93.3(3) . 7_556 ?
K1 O1 K4 92.68(10) 5_666 7_556 ?
O13 K2 O17 113.19(11) . 1_565 ?
O13 K2 O19 82.72(9) . 4_556 ?
O17 K2 O19 143.29(9) 1_565 4_556 ?
O13 K2 O12 136.08(9) . 4_556 ?
O17 K2 O12 110.67(9) 1_565 4_556 ?
O19 K2 O12 60.22(7) 4_556 4_556 ?
O13 K2 O15 120.87(10) . 1_565 ?
O17 K2 O15 60.47(8) 1_565 1_565 ?
O19 K2 O15 82.86(8) 4_556 1_565 ?
O12 K2 O15 79.56(8) 4_556 1_565 ?
O13 K2 O16 88.43(9) . 4_556 ?
O17 K2 O16 147.52(10) 1_565 4_556 ?
O19 K2 O16 59.52(7) 4_556 4_556 ?
O12 K2 O16 53.74(7) 4_556 4_556 ?
O15 K2 O16 129.62(8) 1_565 4_556 ?
O13 K2 O14 58.93(9) . . ?
O17 K2 O14 66.45(9) 1_565 . ?
O19 K2 O14 141.28(9) 4_556 . ?
O12 K2 O14 147.90(11) 4_556 . ?
O15 K2 O14 119.81(10) 1_565 . ?
O16 K2 O14 110.31(10) 4_556 . ?
O13 K2 O8 92.14(10) . 4_556 ?
O17 K2 O8 94.61(10) 1_565 4_556 ?
O19 K2 O8 118.56(8) 4_556 4_556 ?
O12 K2 O8 86.55(9) 4_556 4_556 ?
O15 K2 O8 143.77(10) 1_565 4_556 ?
O16 K2 O8 59.17(8) 4_556 4_556 ?
O14 K2 O8 62.57(12) . 4_556 ?
O13 K2 C6 18.32(9) . . ?
O17 K2 C6 105.42(9) 1_565 . ?
O19 K2 C6 98.01(8) 4_556 . ?
O12 K2 C6 140.92(8) 4_556 . ?
O15 K2 C6 133.05(9) 1_565 . ?
O16 K2 C6 87.54(8) 4_556 . ?
O14 K2 C6 43.31(8) . . ?
O8 K2 C6 75.98(10) 4_556 . ?
O13 K2 C3 123.68(10) . 1_565 ?
O17 K2 C3 17.82(8) 1_565 1_565 ?
O19 K2 C3 126.21(8) 4_556 1_565 ?
O12 K2 C3 98.29(8) 4_556 1_565 ?
O15 K2 C3 43.54(8) 1_565 1_565 ?
O16 K2 C3 146.91(8) 4_556 1_565 ?
O14 K2 C3 83.83(9) . 1_565 ?
O8 K2 C3 107.21(9) 4_556 1_565 ?
C6 K2 C3 120.09(9) . 1_565 ?
O13 K2 C4 128.47(10) . 1_565 ?
O17 K2 C4 43.15(8) 1_565 1_565 ?
O19 K2 C4 100.66(8) 4_556 1_565 ?
O12 K2 C4 83.96(7) 4_556 1_565 ?
O15 K2 C4 18.59(8) 1_565 1_565 ?
O16 K2 C4 137.66(7) 4_556 1_565 ?
O14 K2 C4 107.12(9) . 1_565 ?
O8 K2 C4 127.35(9) 4_556 1_565 ?
C6 K2 C4 134.22(8) . 1_565 ?
C3 K2 C4 25.57(8) 1_565 1_565 ?
O13 K2 K3 112.15(7) . 3 ?
O17 K2 K3 48.90(8) 1_565 3 ?
O19 K2 K3 156.55(6) 4_556 3 ?
O12 K2 K3 98.08(6) 4_556 3 ?
O15 K2 K3 102.94(6) 1_565 3 ?
O16 K2 K3 101.44(5) 4_556 3 ?
O14 K2 K3 54.71(8) . 3 ?
O8 K2 K3 45.98(7) 4_556 3 ?
C6 K2 K3 94.38(7) . 3 ?
C3 K2 K3 61.57(7) 1_565 3 ?
C4 K2 K3 84.46(6) 1_565 3 ?
C3 O2 Sc1 120.1(2) . . ?
O3 C2 O10 125.7(4) . . ?
O3 C2 C1 119.8(4) . . ?
O10 C2 C1 114.5(3) . . ?
O3 C2 K1 89.7(3) . . ?
O10 C2 K1 51.16(19) . . ?
C1 C2 K1 133.8(2) . . ?
O3 C2 K1 50.9(2) . 5_666 ?
O10 C2 K1 153.0(3) . 5_666 ?
C1 C2 K1 76.4(2) . 5_666 ?
K1 C2 K1 102.96(11) . 5_666 ?
O3 C2 K4 65.7(3) . 7_556 ?
O10 C2 K4 128.3(3) . 7_556 ?
C1 C2 K4 77.1(2) . 7_556 ?
K1 C2 K4 148.69(13) . 7_556 ?
K1 C2 K4 77.11(8) 5_666 7_556 ?
C2 O3 K1 109.4(3) . 5_666 ?
C2 O3 K4 93.8(3) . 7_556 ?
K1 O3 K4 91.48(11) 5_666 7_556 ?
O17 C3 O2 126.5(3) . . ?
O17 C3 C4 119.3(3) . . ?
O2 C3 C4 114.1(3) . . ?
O17 C3 K2 42.31(19) . 1_545 ?
O2 C3 K2 165.0(3) . 1_545 ?
C4 C3 K2 77.96(17) . 1_545 ?
O8 K3 O8 91.75(18) 2_556 . ?
O8 K3 O17 103.10(11) 2_556 4_556 ?
O8 K3 O17 107.54(10) . 4_556 ?
O8 K3 O17 107.54(10) 2_556 3_455 ?
O8 K3 O17 103.10(11) . 3_455 ?
O17 K3 O17 135.42(14) 4_556 3_455 ?
O8 K3 O5 82.56(12) 2_556 2_556 ?
O8 K3 O5 172.54(13) . 2_556 ?
O17 K3 O5 69.33(10) 4_556 2_556 ?
O17 K3 O5 83.30(12) 3_455 2_556 ?
O8 K3 O5 172.54(14) 2_556 . ?
O8 K3 O5 82.56(12) . . ?
O17 K3 O5 83.30(12) 4_556 . ?
O17 K3 O5 69.33(10) 3_455 . ?
O5 K3 O5 103.50(18) 2_556 . ?
O8 K3 O14 67.74(13) 2_556 3_445 ?
O8 K3 O14 57.94(11) . 3_445 ?
O17 K3 O14 161.06(11) 4_556 3_445 ?
O17 K3 O14 63.23(10) 3_455 3_445 ?
O5 K3 O14 123.36(10) 2_556 3_445 ?
O5 K3 O14 105.00(12) . 3_445 ?
O8 K3 O14 57.94(11) 2_556 4_546 ?
O8 K3 O14 67.74(13) . 4_546 ?
O17 K3 O14 63.23(10) 4_556 4_546 ?
O17 K3 O14 161.06(11) 3_455 4_546 ?
O5 K3 O14 105.00(12) 2_556 4_546 ?
O5 K3 O14 123.36(10) . 4_546 ?
O14 K3 O14 98.43(16) 3_445 4_546 ?
O8 K3 K2 60.72(8) 2_556 3_445 ?
O8 K3 K2 108.41(9) . 3_445 ?
O17 K3 K2 140.74(7) 4_556 3_445 ?
O17 K3 K2 47.16(6) 3_455 3_445 ?
O5 K3 K2 73.01(8) 2_556 3_445 ?
O5 K3 K2 116.50(8) . 3_445 ?
O14 K3 K2 50.53(6) 3_445 3_445 ?
O14 K3 K2 118.24(7) 4_546 3_445 ?
O8 K3 K2 108.41(9) 2_556 4_546 ?
O8 K3 K2 60.72(8) . 4_546 ?
O17 K3 K2 47.16(6) 4_556 4_546 ?
O17 K3 K2 140.74(7) 3_455 4_546 ?
O5 K3 K2 116.50(8) 2_556 4_546 ?
O5 K3 K2 73.01(8) . 4_546 ?
O14 K3 K2 118.24(7) 3_445 4_546 ?
O14 K3 K2 50.53(6) 4_546 4_546 ?
K2 K3 K2 165.71(6) 3_445 4_546 ?
O8 K3 K4 130.80(10) 2_556 . ?
O8 K3 K4 39.99(9) . . ?
O17 K3 K4 101.43(7) 4_556 . ?
O17 K3 K4 82.14(7) 3_455 . ?
O5 K3 K4 146.38(10) 2_556 . ?
O5 K3 K4 42.90(9) . . ?
O14 K3 K4 75.43(7) 3_445 . ?
O14 K3 K4 98.39(8) 4_546 . ?
K2 K3 K4 116.20(2) 3_445 . ?
K2 K3 K4 62.503(19) 4_546 . ?
O8 K3 K4 40.00(9) 2_556 2_556 ?
O8 K3 K4 130.81(10) . 2_556 ?
O17 K3 K4 82.14(7) 4_556 2_556 ?
O17 K3 K4 101.43(7) 3_455 2_556 ?
O5 K3 K4 42.90(9) 2_556 2_556 ?
O5 K3 K4 146.38(10) . 2_556 ?
O14 K3 K4 98.39(8) 3_445 2_556 ?
O14 K3 K4 75.43(7) 4_546 2_556 ?
K2 K3 K4 62.504(19) 3_445 2_556 ?
K2 K3 K4 116.20(2) 4_546 2_556 ?
K4 K3 K4 170.72(6) . 2_556 ?
O9 K4 O8 129.36(10) . . ?
O9 K4 O6 74.93(11) . . ?
O8 K4 O6 152.00(14) . . ?
O9 K4 O16 61.09(7) . . ?
O8 K4 O16 68.42(10) . . ?
O6 K4 O16 134.71(11) . . ?
O9 K4 O5 117.87(10) . . ?
O8 K4 O5 81.68(12) . . ?
O6 K4 O5 99.61(15) . . ?
O16 K4 O5 109.60(10) . . ?
O9 K4 O12 56.26(7) . . ?
O8 K4 O12 96.64(10) . . ?
O6 K4 O12 110.13(13) . . ?
O16 K4 O12 53.77(7) . . ?
O5 K4 O12 69.71(9) . . ?
O9 K4 O5A 148.58(14) . 7_556 ?
O8 K4 O5A 79.54(16) . 7_556 ?
O6 K4 O5A 74.19(16) . 7_556 ?
O16 K4 O5A 146.66(16) . 7_556 ?
O5 K4 O5A 73.29(18) . 7_556 ?
O12 K4 O5A 142.96(18) . 7_556 ?
O9 K4 O3 116.11(9) . 7_556 ?
O8 K4 O3 76.41(11) . 7_556 ?
O6 K4 O3 79.89(14) . 7_556 ?
O16 K4 O3 109.09(9) . 7_556 ?
O5 K4 O3 123.74(10) . 7_556 ?
O12 K4 O3 162.72(9) . 7_556 ?
O5A K4 O3 52.20(19) 7_556 7_556 ?
O9 K4 O1 69.91(9) . 7_556 ?
O8 K4 O1 90.02(10) . 7_556 ?
O6 K4 O1 86.28(13) . 7_556 ?
O16 K4 O1 69.69(7) . 7_556 ?
O5 K4 O1 171.16(10) . 7_556 ?
O12 K4 O1 114.58(8) . 7_556 ?
O5A K4 O1 102.31(18) 7_556 7_556 ?
O3 K4 O1 50.53(9) 7_556 7_556 ?
O9 K4 C1 74.74(9) . 7_556 ?
O8 K4 C1 102.27(11) . 7_556 ?
O6 K4 C1 67.80(14) . 7_556 ?
O16 K4 C1 89.63(9) . 7_556 ?
O5 K4 C1 160.29(11) . 7_556 ?
O12 K4 C1 128.07(9) . 7_556 ?
O5A K4 C1 88.31(17) 7_556 7_556 ?
O3 K4 C1 41.37(9) 7_556 7_556 ?
O1 K4 C1 20.52(8) 7_556 7_556 ?
O9 K4 C2 97.87(9) . 7_556 ?
O8 K4 C2 95.17(11) . 7_556 ?
O6 K4 C2 64.42(14) . 7_556 ?
O16 K4 C2 109.58(9) . 7_556 ?
O5 K4 C2 136.19(11) . 7_556 ?
O12 K4 C2 153.04(9) . 7_556 ?
O5A K4 C2 63.25(17) 7_556 7_556 ?
O3 K4 C2 20.44(8) 7_556 7_556 ?
O1 K4 C2 41.23(9) 7_556 7_556 ?
C1 K4 C2 25.10(9) 7_556 7_556 ?
O9 K4 Sc1 32.52(5) . . ?
O8 K4 Sc1 100.15(9) . . ?
O6 K4 Sc1 106.46(10) . . ?
O16 K4 Sc1 33.72(5) . . ?
O5 K4 Sc1 104.52(8) . . ?
O12 K4 Sc1 34.86(5) . . ?
O5A K4 Sc1 177.81(17) 7_556 . ?
O3 K4 Sc1 129.90(8) 7_556 . ?
O1 K4 Sc1 79.85(6) 7_556 . ?
C1 K4 Sc1 93.87(7) 7_556 . ?
C2 K4 Sc1 118.94(7) 7_556 . ?
O15 C4 O16 126.3(3) . . ?
O15 C4 C3 120.3(3) . . ?
O16 C4 C3 113.4(3) . . ?
O15 C4 K2 46.37(18) . 1_545 ?
O16 C4 K2 161.1(2) . 1_545 ?
C3 C4 K2 76.47(17) . 1_545 ?
H2 O4 H1 106(3) . . ?
K3 O5 K4 95.31(12) . . ?
K3 O5 H8 98.9(3) . . ?
K4 O5 H8 95.1(3) . . ?
K3 O5 H5 98.9(3) . . ?
K4 O5 H5 136(2) . . ?
H8 O5 H5 123(3) . . ?
O14 C5 O11 125.9(4) . . ?
O14 C5 C6 119.5(3) . . ?
O11 C5 C6 114.6(3) . . ?
O13 C6 O12 126.4(3) . . ?
O13 C6 C5 119.4(3) . . ?
O12 C6 C5 114.2(3) . . ?
O13 C6 K2 42.80(19) . . ?
O12 C6 K2 151.9(2) . . ?
C5 C6 K2 83.06(19) . . ?
K4 O6 H4 102.8(3) . . ?
K4 O6 H3 102.8(3) . . ?
H4 O6 H3 116(4) . . ?
O18 C7 O19 126.6(3) . . ?
O18 C7 C7 116.9(3) . 2_656 ?
O19 C7 C7 116.5(3) . 2_656 ?
K4 O8 K3 99.78(14) . . ?
K4 O8 K2 84.39(10) . 4_546 ?
K3 O8 K2 73.30(10) . 4_546 ?
K4 O8 K1 89.00(11) . 3_445 ?
K3 O8 K1 156.81(13) . 3_445 ?
K2 O8 K1 129.28(11) 4_546 3_445 ?
K4 O8 H10 103.6(3) . . ?
K3 O8 H10 102.7(3) . . ?
K2 O8 H10 38.7(4) 4_546 . ?
K1 O8 H10 95.9(4) 3_445 . ?
K4 O8 H9 103.6(3) . . ?
K3 O8 H9 102.7(3) . . ?
K2 O8 H9 171.7(3) 4_546 . ?
K1 O8 H9 54.2(4) 3_445 . ?
H10 O8 H9 138.6(7) . . ?
C2 O10 Sc1 119.2(2) . . ?
C2 O10 K1 107.8(2) . . ?
Sc1 O10 K1 105.30(9) . . ?
C5 O11 Sc1 120.4(2) . . ?
C5 O11 K1 141.3(2) . . ?
Sc1 O11 K1 97.49(9) . . ?
C6 O12 Sc1 117.9(2) . . ?
C6 O12 K2 123.2(2) . 4_546 ?
Sc1 O12 K2 100.94(9) . 4_546 ?
C6 O12 K4 119.0(2) . . ?
Sc1 O12 K4 97.95(8) . . ?
K2 O12 K4 92.29(7) 4_546 . ?
C6 O13 K2 118.9(3) . . ?
C5 O14 K2 113.0(3) . . ?
C5 O14 K3 146.6(4) . 3 ?
K2 O14 K3 74.76(8) . 3 ?
C4 O15 K2 115.0(2) . 1_545 ?
C4 O15 K1 123.7(2) . 3_445 ?
K2 O15 K1 100.27(9) 1_545 3_445 ?
C4 O16 Sc1 120.2(2) . . ?
C4 O16 K4 125.5(2) . . ?
Sc1 O16 K4 102.36(9) . . ?
C4 O16 K2 111.72(19) . 4_546 ?
Sc1 O16 K2 98.25(8) . 4_546 ?
K4 O16 K2 92.26(7) . 4_546 ?
C3 O17 K2 119.9(2) . 1_545 ?
C3 O17 K3 127.8(3) . 3_545 ?
K2 O17 K3 83.93(9) 1_545 3_545 ?
C7 O18 Sc1 115.5(2) . 2_656 ?
C7 O18 K1 128.0(2) . 2_656 ?
Sc1 O18 K1 100.31(8) 2_656 2_656 ?
C7 O19 Sc1 119.7(2) . . ?
C7 O19 K2 135.6(2) . 4_546 ?
Sc1 O19 K2 104.36(9) . 4_546 ?
C1 O9 Sc1 120.9(3) . . ?
C1 O9 K4 133.6(2) . . ?
Sc1 O9 K4 105.46(10) . . ?
K1 O7 H7 96.2(6) . . ?
K1 O7 H6 96.2(6) . . ?
H7 O7 H6 117(4) . . ?
K4 O5A H12A 93(8) 7_556 . ?
K4 O5A H11A 96(8) 7_556 . ?
H12A O5A H11A 119(4) . . ?
H12B O5B H11B 116(4) . . ?
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
Sc1 O9 2.186(3) . ?
Sc1 O11 2.190(3) . ?
Sc1 O2 2.204(2) . ?
Sc1 O10 2.206(2) . ?
Sc1 O19 2.211(2) . ?
Sc1 O16 2.227(2) . ?
Sc1 O12 2.262(2) . ?
Sc1 O18 2.332(2) 2_656 ?
Sc1 K2 3.9064(10) 4_546 ?
Sc1 K4 3.9193(11) . ?
Sc1 K1 3.9396(11) . ?
K1 O10 2.733(3) . ?
K1 O1 2.777(3) 5_666 ?
K1 O18 2.786(2) 2_656 ?
K1 O15 2.813(3) 3 ?
K1 O3 2.842(4) 5_666 ?
K1 O7 2.850(9) . ?
K1 O11 3.002(3) . ?
K1 C2 3.341(4) . ?
K1 O8 3.429(4) 3 ?
K1 C1 3.433(4) 5_666 ?
K1 C2 3.454(4) 5_666 ?
C1 O1 1.234(5) . ?
C1 O9 1.249(5) . ?
C1 C2 1.530(6) . ?
C1 K4 3.515(4) 7_556 ?
O1 K4 3.220(4) 7_556 ?
K2 O13 2.667(3) . ?
K2 O17 2.701(3) 1_565 ?
K2 O19 2.718(2) 4_556 ?
K2 O12 2.784(2) 4_556 ?
K2 O15 2.796(3) 1_565 ?
K2 O16 2.905(2) 4_556 ?
K2 O14 2.930(3) . ?
K2 O8 3.335(4) 4_556 ?
K2 C6 3.438(4) . ?
K2 C3 3.479(3) 1_565 ?
K2 C4 3.499(3) 1_565 ?
K2 K3 3.6621(9) 3 ?
O2 C3 1.270(4) . ?
C2 O3 1.233(5) . ?
C2 O10 1.259(4) . ?
C2 K4 3.524(4) 7_556 ?
O3 K4 3.220(5) 7_556 ?
C3 O17 1.228(4) . ?
C3 C4 1.544(5) . ?
K3 O8 2.750(4) 2_556 ?
K3 O8 2.750(4) . ?
K3 O17 2.775(4) 4_556 ?
K3 O17 2.775(4) 3_455 ?
K3 O5 2.808(4) 2_556 ?
K3 O5 2.808(4) . ?
K3 O14 3.098(4) 3_445 ?
K3 O14 3.098(4) 4_546 ?
K3 K4 4.1958(10) . ?
K3 K4 4.1958(10) 2_556 ?
K4 O9 2.722(3) . ?
K4 O8 2.736(4) . ?
K4 O6 2.747(5) . ?
K4 O16 2.783(2) . ?
K4 O5 2.868(4) . ?
K4 O12 2.903(3) . ?
K4 O5A 2.944(9) 7_556 ?
C4 O15 1.231(4) . ?
C4 O16 1.268(4) . ?
O4 H2 0.951(2) . ?
O4 H1 0.951(2) . ?
O5 H8 0.949(2) . ?
O5 H5 0.950(2) . ?
C5 O14 1.229(5) . ?
C5 O11 1.269(5) . ?
C5 C6 1.540(5) . ?
C6 O13 1.234(4) . ?
C6 O12 1.259(4) . ?
O6 H4 0.950(2) . ?
O6 H3 0.950(2) . ?
C7 O18 1.245(4) . ?
C7 O19 1.253(4) . ?
C7 C7 1.525(6) 2_656 ?
O8 H10 0.949(2) . ?
O8 H9 0.949(2) . ?
O7 H7 0.950(2) . ?
O7 H6 0.950(2) . ?
O5A H12A 0.950(2) . ?
O5A H11A 0.950(2) . ?
O5B H12B 0.950(2) . ?
O5B H11B 0.950(2) . ?