#------------------------------------------------------------------------------
#$Date: 2019-12-14 02:19:28 +0200 (Sat, 14 Dec 2019) $
#$Revision: 245121 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/37/4133776.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_4133776
loop_
_publ_author_name
'Chen, Linfeng'
'San, Khin A.'
'Turo, Michael J.'
'Gembicky, Milan'
'Fereidouni, Shelir'
'Kalaj, Mark'
'Schimpf, Alina M.'
_publ_section_title
;
 Tunable Metal Oxide Frameworks via Coordination Assembly of
 Preyssler-Type Molecular Clusters.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.9b10277
_journal_year                    2019
_chemical_formula_moiety
'0.08(Co33.98 K21.28 O1390 P60 Sm12.51 W360), 1.33(Co0.13 O0.17), 0.67(Co0.81 O4.5), Li, 0.67(Co0.18 O), 5.39(O)'
_chemical_formula_sum            'Co3.57 K1.78 Li O125.11 P5 Sm1.04 W30'
_chemical_formula_weight         8115.06
_space_group_crystal_system      orthorhombic
_space_group_IT_number           67
_space_group_name_Hall           '-C 2a 2'
_space_group_name_H-M_alt        'C m m a'
_audit_creation_date             2019-09-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            12
_cell_length_a                   21.6853(16)
_cell_length_b                   79.455(6)
_cell_length_c                   26.2348(19)
_cell_measurement_reflns_used    9672
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.77
_cell_measurement_theta_min      2.22
_cell_volume                     45203(6)
_computing_cell_refinement       'SAINT v8.38A (Bruker, 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker, 2017)'
_computing_data_reduction        'SAINT v8.38A (Bruker, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector                 'Bruker APEX-II CCD'
_diffrn_detector_area_resol_mean 8.258
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX II Ultra'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'Double Bounce Multilayer Mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0714
_diffrn_reflns_av_unetI/netI     0.0459
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       100
_diffrn_reflns_limit_k_min       -100
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            170117
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         26.795
_diffrn_reflns_theta_min         0.930
_diffrn_source                   'Micro Focus Rotating Anode'
_diffrn_source_type              'Bruker TXS'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    23.766
_exptl_absorpt_correction_T_max  0.2607
_exptl_absorpt_correction_T_min  0.1020
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1475 before and 0.0784 after correction. The Ratio of minimum to maximum transmission is 0.3913. The λ/2 correction factor is 0.00150.'
_exptl_crystal_colour            'light pink'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    pink
_exptl_crystal_density_diffrn    3.577
_exptl_crystal_description       octahedral
_exptl_crystal_F_000             41921
_exptl_crystal_size_max          0.053
_exptl_crystal_size_mid          0.047
_exptl_crystal_size_min          0.021
_refine_diff_density_max         4.317
_refine_diff_density_min         -3.979
_refine_diff_density_rms         0.639
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1215
_refine_ls_number_reflns         24869
_refine_ls_number_restraints     1788
_refine_ls_restrained_S_all      1.133
_refine_ls_R_factor_all          0.1081
_refine_ls_R_factor_gt           0.0897
_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/[σ²(Fo²)+(0.0001P)²+21779.9453P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1924
_refine_ls_wR_factor_ref         0.2033
_reflns_Friedel_coverage         0.000
_reflns_number_gt                20505
_reflns_number_total             24869
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ja9b10277_si_009.cif
_cod_data_source_block           CoSmCmme
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        45202(6)
_cod_original_sg_symbol_Hall     '-C 2b 2'
_cod_original_sg_symbol_H-M      'C m m e'
_cod_database_code               4133776
_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_estimated_absorpt_t_max   0.635
_shelx_estimated_absorpt_t_min   0.366
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(O020) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O15) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O13) \\sim Ueq, Uanis(O6BA) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O013) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O7) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O02E) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O01S) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(Li8A) = Uanis(K8)
Uanis(O2) = Uanis(O0AA)
Uanis(Co1) = Uanis(Co3) = Uanis(Co2B) = Uanis(Co4) = Uanis(Co5B) = Uanis(Co2A)
= Uanis(Co5A)
Uanis(K011) = Uanis(Co5D) = Uanis(K01E) = Uanis(K8) = Uanis(K0AA) = Uanis(Co5C)
Uanis(Co1) = Uanis(O14) = Uanis(O2AA)
Uanis(O12) = Uanis(Co5B) = Uanis(O1AA)
Uanis(W00A) = Uanis(W1AA)
Uanis(W004) = Uanis(W2)
Uanis(W006) = Uanis(W0)
Uanis(W008) = Uanis(W1)
Uanis(W00F) = Uanis(W0AA)
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
3. Others
 Sof(W0AA)=Sof(W0)=Sof(W1)=Sof(W2)=Sof(W1AA)=1-FVAR(1)
 Sof(W004)=Sof(W006)=Sof(W008)=Sof(W00A)=Sof(W00F)=FVAR(1)
 Fixed Sof: Sm1(0.48) Co1(0.5) K011(0.6) Co5D(0.125) K01E(0.15) Co2B(0.35)
 Co4(0.5) O13(0.5) O16(0.5) O3(0.5) O5(0.5) Li8A(0.75) K0AA(0.4) O0AA(0.375)
 O12(0.75) O2AA(0.5) O14(0.5) O4AA(0.125) O5AA(0.25) O6AA(0.5) O3AA(0.25)
 O7AA(0.25) O8AA(0.25) O0BA(0.25) O2BA(0.5) O3BA(0.5) O5BA(0.5) O4(0.16667)
 O6BA(0.5) O7BA(0.08333) O8BA(0.25) O15(0.5) O8(0.33333) O9BA(0.33333)
 O4BA(0.25) O7(0.16667)
;
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-x, y+1/2, -z'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z'
'-x+1/2, y+1, -z'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z'
'x, -y-1/2, z'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z'
'x+1/2, -y, z'
'-x+1/2, y+1/2, z'
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
W001 W 0.84360(4) 0.28782(2) 0.24961(4) 0.0172(2) Uani 1 1 d . U . A 2
W002 W 0.84361(4) 0.27357(2) 0.38510(4) 0.0174(2) Uani 1 1 d . U . . .
W003 W 0.84284(6) 0.250000 0.16487(6) 0.0190(3) Uani 1 2 d S TU P A .
W004 W 0.65633(5) 0.42097(2) 0.36815(4) 0.0167(2) Uani 0.9512(12) 1 d . U . B 1
W005 W 0.92385(5) 0.31211(2) 0.42468(5) 0.0275(3) Uani 1 1 d . U . A 2
W006 W 0.65609(5) 0.37848(2) 0.30754(4) 0.0183(2) Uani 0.9512(12) 1 d . U . B 1
W007 W 0.92390(5) 0.32663(2) 0.28742(6) 0.0277(3) Uani 1 1 d . U . A 2
W008 W 0.65669(5) 0.38401(2) 0.16593(4) 0.0184(2) Uani 0.9512(12) 1 d . U . B 1
W009 W 0.92383(5) 0.31224(2) 0.15121(5) 0.0305(3) Uani 1 1 d . U . . .
W00A W 0.65650(5) 0.45313(2) 0.26423(5) 0.0191(2) Uani 0.9512(12) 1 d . U . B 1
W00B W 0.92371(6) 0.27388(2) 0.50865(4) 0.0298(3) Uani 1 1 d . U . . .
W00C W 0.57635(5) 0.36080(2) 0.41886(5) 0.0327(3) Uani 1 1 d . U . . .
W00D W 0.57622(5) 0.34381(2) 0.15028(6) 0.0329(3) Uani 1 1 d . U . . .
W00E W 0.57620(5) 0.33797(2) 0.29370(6) 0.0326(3) Uani 1 1 d . U . . .
W00F W 0.65629(5) 0.43021(2) 0.14003(4) 0.0207(2) Uani 0.9512(12) 1 d . U . B 1
W00G W 0.57591(6) 0.45026(2) 0.45312(5) 0.0336(3) Uani 1 1 d . U . . .
W00H W 0.92385(6) 0.27363(2) 0.06601(5) 0.0353(3) Uani 1 1 d . U . . .
W00I W 0.57606(5) 0.40390(2) 0.48002(5) 0.0325(3) Uani 1 1 d . U . . .
W00J W 0.57640(5) 0.37596(2) 0.04565(5) 0.0341(3) Uani 1 1 d . U . . .
W00K W 0.57603(6) 0.48294(2) 0.34775(6) 0.0351(3) Uani 1 1 d . U . C 1
W00L W 0.57609(6) 0.48879(2) 0.20587(6) 0.0383(3) Uani 1 1 d . U . D 1
W00M W 0.57626(5) 0.42284(2) 0.01881(5) 0.0373(3) Uani 1 1 d . U . . .
W00N W 0.57604(6) 0.46564(2) 0.07967(6) 0.0406(4) Uani 1 1 d . U . D 1
Sm00 Sm 0.91996(15) 0.250000 0.28824(14) 0.0080(12) Uani 0.468(9) 2 d S TU P A
.
Sm1 Sm 0.58110(11) 0.41308(3) 0.24906(9) 0.0101(4) Uani 0.48 1 d . U . B .
P00R P 1.000000 0.29131(11) 0.2470(3) 0.0113(16) Uiso 1 2 d S TU P A .
P00S P 1.000000 0.27553(11) 0.3940(3) 0.0121(16) Uiso 1 2 d S TU P A .
P00T P 0.500000 0.37499(12) 0.3130(4) 0.0169(18) Uani 1 2 d S TU P B .
P00U P 1.000000 0.250000 0.1567(5) 0.012(2) Uani 1 4 d S TU P A .
P00V P 0.500000 0.42152(12) 0.3788(4) 0.0166(18) Uani 1 2 d S TU P . .
P00W P 0.500000 0.45647(12) 0.2656(4) 0.0194(19) Uani 1 2 d S TU P B .
P00X P 0.500000 0.38150(12) 0.1592(4) 0.0150(17) Uiso 1 2 d S TU P B .
P00Y P 0.500000 0.43154(13) 0.1300(4) 0.0176(19) Uani 1 2 d S TU P B .
Co1 Co 0.6920(5) 0.30630(15) 0.2719(5) 0.0561(14) Uani 0.5 1 d . U . A .
K011 K 0.7029(5) 0.51309(14) 0.3902(5) 0.0345(19) Uani 0.6 1 d . U . C 2
O013 O 0.9274(12) 0.250000 0.5165(10) 0.020(4) Uani 1 2 d S TU P . .
O014 O 0.6588(10) 0.4334(3) 0.3073(8) 0.029(4) Uani 1 1 d . U . B 1
O015 O 1.000000 0.2700(3) 0.4519(10) 0.019(4) Uani 1 2 d S TU P . .
O016 O 0.5711(8) 0.3803(2) 0.4590(8) 0.023(3) Uani 1 1 d . U . . .
O017 O 0.8425(8) 0.2766(2) 0.3153(7) 0.022(3) Uani 1 1 d . U . . .
O018 O 0.9281(8) 0.2962(2) 0.4830(6) 0.016(3) Uiso 1 1 d . U . . .
Co5D Co 0.6758(13) 0.250000 0.3951(13) 0.0345(19) Uani 0.25 2 d S TU P E 2
O01A O 0.8413(11) 0.250000 0.3711(9) 0.015(4) Uani 1 2 d S TU P . .
O01B O 0.500000 0.3567(3) 0.2885(10) 0.020(4) Uani 1 2 d S TU P . .
Co3 Co 0.716(2) 0.4892(7) 0.027(2) 0.0561(14) Uani 0.109(14) 1 d . U . . .
O01D O 0.9407(8) 0.2812(2) 0.2559(7) 0.022(3) Uani 1 1 d . U . . .
K01E K 0.500000 0.3159(4) 0.4352(14) 0.0345(19) Uani 0.3 2 d S TU P A .
O01F O 0.500000 0.4565(4) 0.4859(11) 0.028(5) Uani 1 2 d S TU P . .
O01G O 0.9296(10) 0.2947(2) 0.0980(8) 0.029(4) Uani 1 1 d . U . . .
O01H O 0.6577(9) 0.4018(3) 0.3250(8) 0.027(3) Uani 1 1 d . U . B 1
O01J O 0.9285(7) 0.3254(2) 0.2143(6) 0.011(3) Uiso 1 1 d . U . . .
O01K O 0.8729(8) 0.3256(2) 0.4515(7) 0.020(4) Uiso 1 1 d . U . . .
O01L O 0.9306(8) 0.3230(2) 0.3610(7) 0.014(3) Uiso 1 1 d . U . A 2
O01M O 0.5718(9) 0.3438(2) 0.3645(7) 0.025(3) Uani 1 1 d . U . . .
O01N O 1.000000 0.2948(3) 0.3946(9) 0.015(5) Uani 1 2 d S TU P . .
O01O O 0.6575(8) 0.4082(3) 0.1672(7) 0.024(3) Uani 1 1 d . U . B 1
O01P O 0.500000 0.4220(4) 0.0775(10) 0.022(4) Uani 1 2 d S TU P . .
O01Q O 0.5726(8) 0.3561(2) 0.0841(7) 0.019(4) Uiso 1 1 d . U . . .
O01R O 0.500000 0.3729(3) 0.3720(10) 0.019(4) Uani 1 2 d S TU P . .
O01S O 0.6573(9) 0.3850(2) 0.2411(7) 0.021(3) Uani 1 1 d . U . B 1
O01T O 1.000000 0.3073(3) 0.2815(10) 0.015(5) Uani 1 2 d S TU P A 2
O01U O 1.000000 0.2767(4) 0.5441(11) 0.026(5) Uani 1 2 d S TU P . .
O01V O 0.6309(9) 0.4406(2) 0.4061(7) 0.022(3) Uani 1 1 d . U . . .
O01W O 0.500000 0.4019(3) 0.5166(10) 0.025(5) Uani 1 2 d S TU P . .
O01Y O 0.5701(9) 0.4698(2) 0.4091(8) 0.026(3) Uani 1 1 d . U . . .
O020 O 0.8703(8) 0.3082(2) 0.2850(7) 0.019(3) Uani 1 1 d . U . A 2
O021 O 0.8411(9) 0.2664(3) 0.2205(8) 0.031(4) Uani 1 1 d . U . . .
O022 O 0.6305(9) 0.4069(2) 0.4247(8) 0.024(3) Uani 1 1 d . U . . .
O023 O 0.9417(8) 0.2691(2) 0.3680(7) 0.020(3) Uani 1 1 d . U . . .
O024 O 0.6262(10) 0.3212(3) 0.3017(10) 0.038(5) Uani 1 1 d . U . . .
O026 O 0.5721(9) 0.3993(2) 0.0194(7) 0.023(4) Uiso 1 1 d . U . . .
O027 O 0.8690(8) 0.2983(2) 0.1874(6) 0.014(3) Uiso 1 1 d . U . . .
O028 O 0.500000 0.4745(4) 0.0536(13) 0.039(6) Uani 1 2 d S TU P . .
O029 O 0.6321(9) 0.3562(3) 0.2862(8) 0.027(3) Uani 1 1 d . U . . .
O02B O 0.5578(9) 0.3898(2) 0.1823(8) 0.025(3) Uani 1 1 d . U . . .
O02C O 0.8742(9) 0.3434(2) 0.2902(9) 0.030(4) Uani 1 1 d . U . . .
O02D O 0.500000 0.4941(3) 0.3638(12) 0.026(5) Uani 1 2 d S TU P . .
O02E O 0.5718(10) 0.4920(3) 0.2810(8) 0.032(4) Uani 1 1 d . U . . .
Co2B Co 0.8057(8) 0.4111(2) 0.4242(7) 0.0561(14) Uani 0.35 1 d . U . B .
O02G O 0.6326(8) 0.3611(2) 0.1706(7) 0.021(3) Uani 1 1 d . U . . .
O02H O 0.6580(10) 0.4374(3) 0.2095(7) 0.030(3) Uani 1 1 d . U . B 1
O02I O 0.500000 0.4392(3) 0.4039(10) 0.022(4) Uani 1 2 d S TU P . .
O02J O 0.500000 0.3839(4) 0.0995(10) 0.024(6) Uani 1 2 d S TU P . .
O02K O 0.7327(10) 0.4582(3) 0.2651(9) 0.034(4) Uani 1 1 d . U . . .
O02L O 0.6320(9) 0.4668(3) 0.3205(8) 0.027(3) Uani 1 1 d . U . . .
O02M O 1.000000 0.3218(4) 0.1287(10) 0.028(6) Uani 1 2 d S TU P . .
O02N O 0.5590(8) 0.3848(2) 0.2973(7) 0.022(3) Uani 1 1 d . U . . .
O02O O 0.500000 0.4081(3) 0.4224(10) 0.022(4) Uani 1 2 d S TU P . .
O02P O 0.6274(9) 0.3496(3) 0.4558(8) 0.028(4) Uani 1 1 d . U . . .
O02Q O 0.8683(8) 0.2967(2) 0.3953(8) 0.024(4) Uani 1 1 d . U . . .
O02R O 0.7667(8) 0.2926(2) 0.2471(9) 0.030(4) Uani 1 1 d . U . . .
O02S O 0.5570(9) 0.4458(3) 0.2602(7) 0.026(3) Uani 1 1 d . U . . .
O02T O 0.8666(9) 0.2668(2) 0.1188(8) 0.026(3) Uani 1 1 d . U . . .
O02U O 1.000000 0.3215(4) 0.4456(11) 0.033(6) Uani 1 2 d S TU P . .
O02V O 0.6303(9) 0.4711(2) 0.2204(8) 0.027(3) Uani 1 1 d . U . . .
O02W O 0.9294(13) 0.250000 0.0451(10) 0.027(5) Uani 1 2 d S TU P . .
O02X O 1.000000 0.2978(4) 0.1895(12) 0.031(7) Uiso 1 2 d S TU P A .
O02Y O 0.500000 0.3259(3) 0.2993(10) 0.025(5) Uani 1 2 d S TU P . .
O02Z O 0.8743(10) 0.3259(3) 0.1200(8) 0.031(5) Uani 1 1 d . U . . .
O030 O 0.5718(8) 0.3377(2) 0.2190(7) 0.017(4) Uiso 1 1 d . U . . .
O031 O 0.8726(9) 0.2777(3) 0.5578(7) 0.029(4) Uani 1 1 d . U . . .
O032 O 0.6308(9) 0.3725(2) 0.3763(7) 0.022(3) Uani 1 1 d . U . . .
O034 O 0.6264(11) 0.5051(3) 0.1933(10) 0.043(6) Uani 1 1 d . U . D 1
O036 O 0.500000 0.3704(3) 0.0124(10) 0.020(5) Uiso 1 2 d S TU P . .
O037 O 0.500000 0.4699(3) 0.2243(12) 0.027(4) Uani 1 2 d S TU P . .
O038 O 1.000000 0.3388(3) 0.2872(10) 0.023(5) Uani 1 2 d S TU P . .
O03A O 1.000000 0.2781(4) 0.0300(12) 0.034(5) Uani 1 2 d S TU P . .
O03B O 0.500000 0.4238(5) -0.0190(11) 0.039(7) Uani 1 2 d S TU P . .
O03C O 0.500000 0.4511(4) 0.1165(12) 0.030(5) Uani 1 2 d S TU P . .
O03D O 0.7653(8) 0.2765(2) 0.3958(8) 0.024(3) Uani 1 1 d . U . . .
O03E O 0.6263(10) 0.4977(3) 0.3729(9) 0.035(4) Uani 1 1 d . U . . .
O03F O 0.6269(8) 0.3286(3) 0.1311(9) 0.035(5) Uani 1 1 d . U . . .
O03G O 0.500000 0.3325(4) 0.1351(12) 0.030(6) Uani 1 2 d S TU P . .
O03H O 0.7337(8) 0.3807(3) 0.1561(8) 0.029(4) Uani 1 1 d . U . . .
O03I O 0.500000 0.4662(4) 0.3167(12) 0.029(4) Uani 1 2 d S TU P . .
O03J O 0.7681(13) 0.250000 0.1502(12) 0.030(6) Uani 1 2 d S TU P . .
O03K O 0.500000 0.5010(4) 0.1982(14) 0.038(7) Uani 1 2 d S TU P D 1
O03L O 0.9434(11) 0.250000 0.1890(10) 0.018(4) Uani 1 2 d S TU P . .
O03N O 0.6337(10) 0.4515(3) 0.1173(8) 0.031(4) Uani 1 1 d . U . . .
O03O O 0.6257(10) 0.4587(3) 0.4969(9) 0.035(4) Uani 1 1 d . U . . .
O03R O 0.8738(11) 0.2797(3) 0.0188(8) 0.037(5) Uani 1 1 d . U . . .
O03S O 0.7333(9) 0.3745(3) 0.3140(9) 0.033(4) Uani 1 1 d . U . . .
O03T O 0.500000 0.3623(3) 0.1691(11) 0.020(5) Uani 1 2 d S TU P . .
O03U O 0.6318(8) 0.3835(3) 0.0961(7) 0.023(3) Uani 1 1 d . U . . .
O03V O 0.500000 0.3524(3) 0.4459(11) 0.023(4) Uani 1 2 d S TU P . .
O03W O 0.6312(9) 0.4217(3) 0.0743(8) 0.027(3) Uani 1 1 d . U . . .
O3Y O 0.6257(11) 0.4009(3) 0.5303(8) 0.035(4) Uani 1 1 d . U . . .
O40 O 1.000000 0.2659(3) 0.1210(10) 0.021(4) Uani 1 2 d S TU P . .
O41 O 0.7325(9) 0.4210(3) 0.3829(9) 0.034(4) Uani 1 1 d . U . . .
O42 O 0.6255(8) 0.3689(3) -0.0012(8) 0.028(4) Uani 1 1 d . U . . .
O43 O 0.6267(11) 0.4777(3) 0.0444(11) 0.051(7) Uani 1 1 d . U . D 1
O44 O 0.5580(8) 0.4272(2) 0.1589(7) 0.020(3) Uani 1 1 d . U . . .
O49 O 0.7334(9) 0.4323(3) 0.1272(8) 0.032(4) Uani 1 1 d . U . . .
O4A O 0.4419(8) 0.4197(2) 0.3477(7) 0.021(4) Uani 1 1 d . U . . .
O1 O 0.5720(9) 0.4285(2) 0.4837(7) 0.024(3) Uani 1 1 d . U . . .
O6 O 0.8687(9) 0.2697(2) 0.4553(7) 0.021(3) Uani 1 1 d . U . . .
O9 O 0.6253(10) 0.4242(3) -0.0305(8) 0.040(5) Uani 1 1 d . U . . .
O10 O 0.5714(9) 0.4474(3) 0.0339(8) 0.033(4) Uani 1 1 d . U . . .
O11 O 0.5705(9) 0.4810(3) 0.1376(8) 0.027(4) Uiso 1 1 d . U . D 1
Co4 Co 0.8059(5) 0.35944(15) 0.2998(5) 0.0561(14) Uani 0.5 1 d . U . B .
O13 O 0.8254(19) 0.3712(5) 0.2337(16) 0.031(7) Uani 0.5 1 d . U . . .
O16 O 0.827(2) 0.3952(5) 0.3720(16) 0.032(9) Uiso 0.5 1 d . U . . .
Co5B Co 0.750000 0.32319(13) 0.000000 0.0561(14) Uani 0.81(2) 2 d S TU P . .
Co2A Co 0.8060(7) 0.42848(19) 0.0809(6) 0.0561(14) Uani 0.408(14) 1 d . U . B .
K8 K 0.8429(18) 0.4092(5) 0.2335(16) 0.0345(19) Uani 0.180(18) 1 d . U . B 1
W0AA W 0.6560(9) 0.4488(3) 0.1911(9) 0.0207(2) Uani 0.0488(12) 1 d . U . B 2
W0 W 0.6573(9) 0.3747(3) 0.2366(9) 0.0183(2) Uani 0.0488(12) 1 d . U . B 2
W1 W 0.6568(9) 0.4054(3) 0.1321(9) 0.0184(2) Uani 0.0488(12) 1 d . U . B 2
W2 W 0.6568(9) 0.3970(3) 0.3603(8) 0.0167(2) Uani 0.0488(12) 1 d . U . B 2
W1AA W 0.6566(9) 0.4421(3) 0.3323(9) 0.0191(2) Uani 0.0488(12) 1 d . U . B 2
O2 O 0.750000 0.500000 0.500000 0.079(13) Uani 1 4 d S TU P . .
O3 O 0.828(2) 0.4061(6) 0.119(2) 0.050(13) Uani 0.5 1 d . U . . .
O5 O 0.864(3) 0.4417(7) 0.129(2) 0.052(13) Uiso 0.5 1 d . U . . .
Co5A Co 0.6317(14) 0.3140(4) 0.4181(13) 0.0561(14) Uani 0.191(14) 1 d . U . . .
Li8A Li 0.789(3) 0.4151(9) 0.250(3) 0.0345(19) Uani 0.75 1 d . U . F 2
K0AA K 0.6668(8) 0.2919(2) 0.3464(7) 0.0345(19) Uani 0.4 1 d . U . A 1
O0AA O 0.750000 0.500000 0.281(3) 0.079(13) Uani 0.75 2 d S TU P . .
Co5C Co 0.774(2) 0.3478(6) 0.466(2) 0.0345(19) Uani 0.090(11) 1 d . U . . .
O1AA O 0.6594(13) 0.3226(4) 0.0273(11) 0.0561(14) Uani 1 1 d . U . . .
O12 O 0.7737(17) 0.3357(5) 0.0663(15) 0.0561(14) Uani 0.75 1 d . U . . .
O2AA O 0.751(3) 0.3337(7) 0.210(2) 0.0561(14) Uani 0.5 1 d . U . . .
O14 O 0.758(3) 0.3175(7) 0.338(2) 0.0561(14) Uani 0.5 1 d . U . A .
O4AA O 0.750000 0.250000 0.500000 0.018(14) Uiso 0.5 4 d S TU P G 1
O5AA O 0.703(4) 0.500000 0.000000 0.050(18) Uiso 0.5 2 d S TU P D .
O6AA O 0.808(2) 0.3354(6) 0.5097(19) 0.044(12) Uiso 0.5 1 d . U . . .
O3AA O 0.750000 0.2827(6) 0.500000 0.016(10) Uiso 0.5 2 d S TU P . .
O7AA O 0.750000 0.4501(9) 0.000000 0.045(17) Uiso 0.5 2 d S TU P . .
O8AA O 0.750000 0.4004(9) 0.000000 0.047(17) Uiso 0.5 2 d S TU P . .
Co5E Co 0.709(4) 0.250000 0.280(5) 0.11(4) Uani 0.13(3) 2 d S TU P A 1
O0BA O 0.750000 0.4348(10) 0.500000 0.050(18) Uiso 0.5 2 d S TU P . .
O2BA O 0.754(4) 0.3526(9) 0.077(3) 0.08(2) Uani 0.5 1 d . U . . .
Sm0A Sm 0.9778(19) 0.250000 0.2876(18) 0.020(13) Uani 0.042(8) 2 d S TU P A .
O3BA O 0.5779(17) 0.5001(5) 0.2101(14) 0.021(8) Uiso 0.5 1 d . U . H 2
O5BA O 0.576(2) 0.4848(6) 0.0727(17) 0.037(10) Uiso 0.5 1 d . U . I 2
O4 O 0.500000 0.2980(10) 0.219(3) 0.022(17) Uiso 0.3333 2 d S TU P . .
O6BA O 0.538(2) 0.2945(6) 0.3571(18) 0.040(7) Uani 0.5 1 d . U . . .
O7BA O 0.750000 0.250000 0.000000 0.07(5) Uiso 0.3333 4 d S TU P . .
O8BA O 0.926(4) 0.3163(11) 0.338(3) 0.029(18) Uiso 0.25 1 d . U . J 1
O15 O 0.632(2) 0.2926(7) 0.213(2) 0.052(10) Uani 0.5 1 d . U . A .
Sm1A Sm 0.5216(13) 0.4131(5) 0.2488(13) 0.028(10) Uani 0.047(6) 1 d . U . B .
O8 O 0.846(3) 0.4597(8) 0.208(3) 0.035(15) Uiso 0.3333 1 d . U . . .
O9BA O 0.750(3) 0.2954(8) 0.085(2) 0.032(14) Uiso 0.3333 1 d . U . . .
O4BA O 0.691(2) 0.250000 0.416(2) 0.008(9) Uiso 0.5 2 d S TU P K 1
O7 O 0.701(3) 0.250000 0.443(3) 0.016(15) Uani 0.3333 2 d S TU P E 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Co Co 0.3494 0.9721 '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'
Li Li -0.0003 0.0001 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 '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
O017 W001 Sm00 50.8(5) . .
O017 W001 O01D 80.4(7) . .
O017 W001 O020 88.0(8) . .
O01D W001 Sm00 47.7(5) . .
O020 W001 Sm00 115.1(5) . .
O020 W001 O01D 83.0(7) . .
O021 W001 Sm00 50.5(7) . .
O021 W001 O017 86.7(9) . .
O021 W001 O01D 80.7(8) . .
O021 W001 O020 163.4(8) . .
O021 W001 O027 93.2(9) . .
O027 W001 Sm00 118.3(5) . .
O027 W001 O017 164.0(7) . .
O027 W001 O01D 83.8(7) . .
O027 W001 O020 87.6(7) . .
O02R W001 Sm00 130.5(7) . .
O02R W001 O017 97.2(9) . .
O02R W001 O01D 177.6(9) . .
O02R W001 O020 97.0(8) . .
O02R W001 O021 99.2(9) . .
O02R W001 O027 98.7(9) . .
O017 W002 Sm00 50.7(6) . .
O017 W002 O01A 86.2(9) . .
O017 W002 O023 80.3(7) . .
O017 W002 O02Q 91.1(9) . .
O017 W002 O6 164.4(8) . .
O01A W002 Sm00 50.2(7) . .
O01A W002 O023 80.2(8) . .
O01A W002 O02Q 165.2(9) . .
O01A W002 O6 92.0(9) . .
O023 W002 Sm00 47.3(5) . .
O02Q W002 Sm00 118.0(6) . .
O02Q W002 O023 85.0(7) . .
O02Q W002 O6 86.6(8) . .
O03D W002 Sm00 129.8(6) . .
O03D W002 O017 97.4(9) . .
O03D W002 O01A 97.9(9) . .
O03D W002 O023 177.1(8) . .
O03D W002 O02Q 96.9(8) . .
O03D W002 O6 98.2(9) . .
O6 W002 Sm00 117.5(5) . .
O6 W002 O023 84.1(7) . .
O021 W003 Sm00 49.2(6) 11_565 .
O021 W003 Sm00 49.2(6) . .
O021 W003 O021 83.6(13) 11_565 .
O021 W003 O03L 79.1(8) 11_565 .
O021 W003 O03L 79.1(8) . .
O02T W003 Sm00 116.6(6) . .
O02T W003 Sm00 116.5(6) 11_565 .
O02T W003 O021 90.6(9) 11_565 11_565
O02T W003 O021 90.6(9) . .
O02T W003 O021 164.0(8) 11_565 .
O02T W003 O021 164.0(8) . 11_565
O02T W003 O02T 91.0(12) . 11_565
O02T W003 O03L 85.2(7) . .
O02T W003 O03L 85.2(7) 11_565 .
O03J W003 Sm00 130.7(11) . .
O03J W003 O021 98.8(10) . 11_565
O03J W003 O021 98.9(10) . .
O03J W003 O02T 96.8(9) . 11_565
O03J W003 O02T 96.8(9) . .
O03J W003 O03L 177.2(13) . .
O03L W003 Sm00 46.5(6) . .
O014 W004 Sm1 50.5(6) . .
O014 W004 O01H 85.2(9) . .
O014 W004 O01V 91.2(8) . .
O014 W004 O022 164.0(9) . .
O014 W004 O4A 81.1(8) . 12_655
O01H W004 Sm1 49.2(6) . .
O01H W004 O01V 163.8(8) . .
O01H W004 O022 90.0(8) . .
O01H W004 O4A 80.3(8) . 12_655
O01V W004 Sm1 117.5(6) . .
O01V W004 O022 89.3(8) . .
O01V W004 O4A 83.5(7) . 12_655
O022 W004 Sm1 115.8(6) . .
O022 W004 O4A 83.1(8) . 12_655
O41 W004 Sm1 130.0(8) . .
O41 W004 O014 99.6(10) . .
O41 W004 O01H 96.9(10) . .
O41 W004 O01V 99.2(10) . .
O41 W004 O022 96.1(10) . .
O41 W004 O4A 177.2(9) . 12_655
O4A W004 Sm1 48.5(5) 12_655 .
O018 W005 K01E 47.9(7) . 14_556
O018 W005 O01N 81.4(8) . .
O01K W005 O018 96.6(8) . .
O01K W005 K01E 80.9(7) . 14_556
O01K W005 O01L 97.3(8) . .
O01K W005 O01N 174.0(8) . .
O01K W005 O02Q 99.4(8) . .
O01K W005 O02U 101.4(10) . .
O01L W005 O018 165.8(7) . .
O01L W005 O01N 85.0(8) . .
O01L W005 O02U 90.4(11) . .
O01N W005 K01E 93.7(6) . 14_556
O02Q W005 O018 86.0(8) . .
O02Q W005 K01E 133.1(7) . 14_556
O02Q W005 O01L 89.1(8) . .
O02Q W005 O01N 86.1(7) . .
O02Q W005 O02U 159.1(10) . .
O02U W005 O018 89.4(11) . .
O02U W005 K01E 49.5(9) . 14_556
O02U W005 O01N 73.0(9) . .
O01H W006 Sm1 50.1(6) . .
O01H W006 O029 164.9(8) . .
O01H W006 O02N 79.8(8) . .
O01H W006 O032 91.2(8) . .
O01S W006 Sm1 50.9(6) . .
O01S W006 O01H 87.2(8) . .
O01S W006 O029 89.4(9) . .
O01S W006 O02N 80.2(8) . .
O01S W006 O032 164.3(8) . .
O029 W006 Sm1 117.6(6) . .
O029 W006 O02N 85.2(8) . .
O029 W006 O032 88.2(8) . .
O02N W006 Sm1 47.5(5) . .
O032 W006 Sm1 117.5(5) . .
O032 W006 O02N 84.2(7) . .
O03S W006 Sm1 129.4(8) . .
O03S W006 O01H 97.9(10) . .
O03S W006 O01S 97.7(10) . .
O03S W006 O029 97.1(9) . .
O03S W006 O02N 176.9(9) . .
O03S W006 O032 98.0(9) . .
O01J W007 O01L 166.3(7) . .
O01J W007 O01T 81.8(8) . .
O01L W007 O01T 85.0(8) . .
O020 W007 O01J 87.5(7) . .
O020 W007 O01L 87.9(8) . .
O020 W007 O01T 85.4(7) . .
O020 W007 O038 158.7(8) . .
O02C W007 O01J 96.6(9) . .
O02C W007 O01L 96.9(9) . .
O02C W007 O01T 171.8(8) . .
O02C W007 O020 102.6(8) . .
O02C W007 O038 98.7(9) . .
O038 W007 O01J 88.8(9) . .
O038 W007 O01L 90.8(10) . .
O038 W007 O01T 73.3(8) . .
O01O W008 Sm1 49.3(6) . .
O01O W008 O01S 86.7(8) . .
O01O W008 O02B 78.5(7) . .
O01S W008 Sm1 50.7(6) . .
O01S W008 O02B 78.8(7) . .
O02B W008 Sm1 46.4(5) . .
O02G W008 Sm1 117.0(5) . .
O02G W008 O01O 163.9(7) . .
O02G W008 O01S 88.7(8) . .
O02G W008 O02B 85.4(7) . .
O02G W008 O03U 87.8(8) . .
O03H W008 Sm1 129.8(7) . .
O03H W008 O01O 98.6(9) . .
O03H W008 O01S 98.7(9) . .
O03H W008 O02B 176.2(9) . .
O03H W008 O02G 97.4(9) . .
O03H W008 O03U 97.3(9) . .
O03U W008 Sm1 118.0(6) . .
O03U W008 O01O 92.4(8) . .
O03U W008 O01S 163.9(8) . .
O03U W008 O02B 85.3(8) . .
O01G W009 O02X 84.8(10) . .
O01J W009 O01G 165.7(7) . .
O01J W009 O02X 81.7(9) . .
O027 W009 O01G 89.0(8) . .
O027 W009 O01J 85.4(7) . .
O027 W009 O02M 159.4(9) . .
O027 W009 O02X 86.5(7) . .
O02M W009 O01G 90.5(11) . .
O02M W009 O01J 90.2(10) . .
O02M W009 O02X 72.9(9) . .
O02Z W009 O01G 98.4(10) . .
O02Z W009 O01J 95.7(9) . .
O02Z W009 O027 102.4(9) . .
O02Z W009 O02M 98.1(10) . .
O02Z W009 O02X 170.6(9) . .
O014 W00A Sm1 50.2(6) . .
O014 W00A O02S 80.9(8) . .
O02H W00A Sm1 49.0(6) . .
O02H W00A O014 84.8(9) . .
O02H W00A O02L 164.1(9) . .
O02H W00A O02S 79.1(8) . .
O02H W00A O02V 92.5(9) . .
O02K W00A Sm1 130.6(7) . .
O02K W00A O014 99.1(10) . .
O02K W00A O02H 98.5(10) . .
O02K W00A O02L 97.3(9) . .
O02K W00A O02S 177.6(10) . .
O02K W00A O02V 96.9(10) . .
O02L W00A Sm1 117.5(6) . .
O02L W00A O014 90.9(9) . .
O02L W00A O02S 85.2(8) . .
O02L W00A O02V 87.5(9) . .
O02S W00A Sm1 47.7(5) . .
O02V W00A Sm1 117.3(6) . .
O02V W00A O014 164.0(9) . .
O02V W00A O02S 83.1(8) . .
O013 W00B O015 84.4(10) . .
O013 W00B K01E 140.5(9) . 14_556
O013 W00B O01U 91.7(11) . .
O015 W00B K01E 93.2(7) . 14_556
O018 W00B O013 164.4(9) . .
O018 W00B O015 81.8(8) . .
O018 W00B K01E 48.1(7) . 14_556
O018 W00B O01U 91.1(10) . .
O01U W00B O015 72.7(9) . .
O01U W00B K01E 50.6(9) . 14_556
O031 W00B O013 97.0(11) . .
O031 W00B O015 172.5(9) . .
O031 W00B O018 97.7(9) . .
O031 W00B K01E 81.0(8) . 14_556
O031 W00B O01U 99.9(10) . .
O031 W00B O6 100.4(9) . .
O6 W00B O013 86.1(9) . .
O6 W00B O015 87.0(8) . .
O6 W00B O018 86.0(7) . .
O6 W00B K01E 133.3(7) . 14_556
O6 W00B O01U 159.7(10) . .
O016 W00C K01E 131.2(7) . .
O016 W00C O01M 166.0(8) . .
O016 W00C O01R 84.9(9) . .
O016 W00C O03V 91.7(10) . .
O01M W00C K01E 55.9(8) . .
O01M W00C O01R 82.0(9) . .
O01R W00C K01E 97.7(6) . .
O02P W00C O016 98.6(10) . .
O02P W00C K01E 75.2(8) . .
O02P W00C O01M 95.1(9) . .
O02P W00C O01R 172.7(8) . .
O02P W00C O032 100.7(8) . .
O02P W00C O03V 99.6(9) . .
O032 W00C O016 87.9(8) . .
O032 W00C K01E 140.9(8) . .
O032 W00C O01M 86.5(8) . .
O032 W00C O01R 85.8(7) . .
O032 W00C O03V 159.5(9) . .
O03V W00C K01E 44.4(9) . .
O03V W00C O01M 89.2(11) . .
O03V W00C O01R 73.7(8) . .
O01Q W00D O03T 80.9(9) . .
O02G W00D O01Q 85.1(8) . .
O02G W00D O03G 160.2(9) . .
O02G W00D O03T 86.5(7) . .
O030 W00D O01Q 164.8(7) . .
O030 W00D O02G 87.3(8) . .
O030 W00D O03G 91.9(11) . .
O030 W00D O03T 85.5(9) . .
O03F W00D O01Q 96.7(10) . .
O03F W00D O02G 100.3(8) . .
O03F W00D O030 97.6(10) . .
O03F W00D O03G 99.4(10) . .
O03F W00D O03T 172.6(8) . .
O03G W00D O01Q 90.9(11) . .
O03G W00D O03T 73.8(9) . .
O01M W00E O01B 82.0(9) . .
O01M W00E O030 165.5(7) . .
O024 W00E O01B 170.5(9) . .
O024 W00E O01M 95.8(10) . .
O024 W00E O029 101.6(9) . .
O024 W00E O02Y 98.4(10) . .
O024 W00E O030 98.2(10) . .
O029 W00E O01B 87.5(7) . .
O029 W00E O01M 86.9(8) . .
O029 W00E O02Y 160.0(9) . .
O029 W00E O030 86.4(8) . .
O02Y W00E O01B 72.5(8) . .
O02Y W00E O01M 90.2(10) . .
O02Y W00E O030 91.6(9) . .
O030 W00E O01B 84.9(9) . .
O01O W00F Sm1 49.5(6) . .
O01O W00F O02H 85.3(9) . .
O01O W00F O03W 90.9(9) . .
O01O W00F O44 80.1(7) . .
O02H W00F Sm1 50.0(6) . .
O02H W00F O03W 164.2(9) . .
O02H W00F O44 80.6(8) . .
O03N W00F Sm1 119.0(7) . .
O03N W00F O01O 165.3(8) . .
O03N W00F O02H 92.3(9) . .
O03N W00F O03W 87.5(9) . .
O03N W00F O44 85.2(8) . .
O03W W00F Sm1 117.0(6) . .
O03W W00F O44 83.7(7) . .
O44 W00F Sm1 48.3(5) . .
O49 W00F Sm1 129.9(7) . .
O49 W00F O01O 98.6(9) . .
O49 W00F O02H 98.0(10) . .
O49 W00F O03N 96.1(10) . .
O49 W00F O03W 97.7(9) . .
O49 W00F O44 178.2(9) . .
O01F W00G O01Y 90.3(11) . .
O01F W00G O02I 74.5(8) . .
O01V W00G O01F 160.4(9) . .
O01V W00G O01Y 88.6(8) . .
O01V W00G O02I 85.9(8) . .
O01V W00G O1 86.3(8) . .
O01Y W00G O02I 85.7(9) . .
O03O W00G O01F 98.0(10) . .
O03O W00G O01V 101.5(9) . .
O03O W00G O01Y 97.4(10) . .
O03O W00G O02I 172.0(9) . .
O03O W00G O1 95.7(9) . .
O1 W00G O01F 90.4(11) . .
O1 W00G O01Y 166.7(8) . .
O1 W00G O02I 81.7(9) . .
O01G W00H O02T 88.4(8) . .
O01G W00H O02W 167.4(10) . .
O01G W00H O03A 89.8(12) . .
O01G W00H O40 84.8(9) . .
O02T W00H O02W 88.3(10) . .
O02T W00H O40 86.3(7) . .
O02W W00H O40 82.8(10) . .
O03A W00H O02T 161.3(9) . .
O03A W00H O02W 89.3(13) . .
O03A W00H O40 75.0(9) . .
O03R W00H O01G 96.6(10) . .
O03R W00H O02T 101.0(10) . .
O03R W00H O02W 96.0(11) . .
O03R W00H O03A 97.7(11) . .
O03R W00H O40 172.6(9) . .
O016 W00I O02O 85.0(9) . .
O016 W00I O1 165.2(8) . .
O01W W00I O016 90.9(10) . .
O01W W00I O02O 73.7(9) . .
O01W W00I O1 91.1(10) . .
O022 W00I O016 86.6(8) . .
O022 W00I O01W 159.3(9) . .
O022 W00I O02O 85.6(8) . .
O022 W00I O1 86.4(8) . .
O3Y W00I O016 96.8(9) . .
O3Y W00I O01W 98.2(11) . .
O3Y W00I O022 102.5(10) . .
O3Y W00I O02O 171.7(10) . .
O3Y W00I O1 97.3(9) . .
O1 W00I O02O 81.5(9) . .
O01Q W00J O026 166.6(8) . .
O01Q W00J O02J 82.3(9) . .
O01Q W00J O036 90.8(10) . .
O01Q W00J O03U 85.1(8) . .
O026 W00J O02J 85.5(10) . .
O036 W00J O026 91.0(10) . .
O036 W00J O02J 73.6(8) . .
O03U W00J O026 88.7(8) . .
O03U W00J O02J 86.5(7) . .
O03U W00J O036 160.1(9) . .
O42 W00J O01Q 98.0(9) . .
O42 W00J O026 94.9(9) . .
O42 W00J O02J 171.3(8) . .
O42 W00J O036 97.8(9) . .
O42 W00J O03U 102.1(8) . .
O01Y W00K O03I 86.2(10) . .
O02D W00K O01Y 90.6(11) . .
O02D W00K O03I 74.0(8) . .
O02E W00K O01Y 167.4(9) . .
O02E W00K O02D 89.3(11) . .
O02E W00K O02L 86.5(9) . .
O02E W00K O03I 81.6(10) . .
O02L W00K O01Y 89.4(8) . .
O02L W00K O02D 160.2(9) . .
O02L W00K O03I 86.3(8) . .
O03E W00K O01Y 95.3(10) . .
O03E W00K O02D 98.4(10) . .
O03E W00K O02E 97.2(10) . .
O03E W00K O02L 101.3(10) . .
O03E W00K O03I 172.3(9) . .
O02E W00L O037 80.8(10) . .
O02V W00L O02E 85.5(9) . .
O02V W00L O037 85.3(8) . .
O02V W00L O03K 159.8(10) . .
O02V W00L O11 89.3(9) . .
O034 W00L O02E 97.1(11) . .
O034 W00L O02V 101.9(10) . .
O034 W00L O037 172.3(10) . .
O034 W00L O03K 98.2(11) . .
O034 W00L O11 96.1(11) . .
O03K W00L O02E 90.0(13) . .
O03K W00L O037 74.5(9) . .
O11 W00L O02E 166.6(9) . .
O11 W00L O037 86.5(10) . .
O11 W00L O03K 90.6(13) . .
O026 W00M O01P 86.1(9) . .
O026 W00M O03B 90.2(13) . .
O026 W00M O03W 88.7(9) . .
O026 W00M O10 166.7(8) . .
O03B W00M O01P 74.0(9) . .
O03B W00M O10 90.9(13) . .
O03W W00M O01P 86.2(7) . .
O03W W00M O03B 160.2(10) . .
O03W W00M O10 85.8(9) . .
O9 W00M O01P 172.1(9) . .
O9 W00M O026 95.9(11) . .
O9 W00M O03B 98.3(11) . .
O9 W00M O03W 101.5(9) . .
O9 W00M O10 97.0(11) . .
O10 W00M O01P 81.6(9) . .
O028 W00N O03C 73.1(9) . .
O028 W00N O03N 160.5(10) . .
O028 W00N O11 89.8(12) . .
O03N W00N O03C 87.5(8) . .
O03N W00N O11 90.4(9) . .
O43 W00N O028 98.7(12) . .
O43 W00N O03C 171.3(11) . .
O43 W00N O03N 100.6(10) . .
O43 W00N O10 96.9(12) . .
O43 W00N O11 96.2(12) . .
O10 W00N O028 90.5(13) . .
O10 W00N O03C 80.7(10) . .
O10 W00N O03N 84.9(9) . .
O10 W00N O11 166.6(8) . .
O11 W00N O03C 86.6(10) . .
O017 Sm00 O017 98.3(8) 11_565 .
O017 Sm00 O021 55.9(6) . .
O017 Sm00 O021 98.4(6) 11_565 .
O017 Sm00 O021 55.9(6) 11_565 11_565
O017 Sm00 O021 98.4(6) . 11_565
O01A Sm00 O017 55.1(4) . 11_565
O01A Sm00 O017 55.1(4) . .
O01A Sm00 O021 97.0(6) . 11_565
O01A Sm00 O021 97.0(6) . .
O01D Sm00 O017 152.7(6) . 11_565
O01D Sm00 O017 58.5(5) . .
O01D Sm00 O017 152.7(6) 11_565 .
O01D Sm00 O017 58.5(5) 11_565 11_565
O01D Sm00 O01A 110.8(4) . .
O01D Sm00 O01A 110.8(4) 11_565 .
O01D Sm00 O01D 137.6(8) . 11_565
O01D Sm00 O021 109.6(6) 11_565 .
O01D Sm00 O021 57.6(6) 11_565 11_565
O01D Sm00 O021 109.6(6) . 11_565
O01D Sm00 O021 57.6(6) . .
O021 Sm00 O021 55.8(8) . 11_565
O023 Sm00 O017 57.9(6) . .
O023 Sm00 O017 110.1(6) . 11_565
O023 Sm00 O017 57.9(6) 11_565 11_565
O023 Sm00 O017 110.1(6) 11_565 .
O023 Sm00 O01A 59.0(5) 11_565 .
O023 Sm00 O01A 59.0(5) . .
O023 Sm00 O01D 71.6(6) . .
O023 Sm00 O01D 139.8(6) 11_565 .
O023 Sm00 O01D 71.6(6) 11_565 11_565
O023 Sm00 O01D 139.7(6) . 11_565
O023 Sm00 O021 110.3(6) . .
O023 Sm00 O021 152.6(6) . 11_565
O023 Sm00 O021 152.6(6) 11_565 .
O023 Sm00 O021 110.3(6) 11_565 11_565
O023 Sm00 O023 70.7(7) . 11_565
O023 Sm00 O03L 138.3(5) . .
O023 Sm00 O03L 138.3(5) 11_565 .
O03L Sm00 O017 111.4(5) . .
O03L Sm00 O017 111.4(5) . 11_565
O03L Sm00 O01A 152.9(7) . .
O03L Sm00 O01D 69.8(4) . .
O03L Sm00 O01D 69.8(4) . 11_565
O03L Sm00 O021 59.5(6) . 11_565
O03L Sm00 O021 59.5(6) . .
Sm0A Sm00 O017 127.3(8) . .
Sm0A Sm00 O017 127.3(8) . 11_565
Sm0A Sm00 O017 127.2(6) 2_755 11_565
Sm0A Sm00 O017 127.2(6) 2_755 .
Sm0A Sm00 O01A 128.5(13) 2_755 .
Sm0A Sm00 O01A 129(2) . .
Sm0A Sm00 O01D 80.0(8) . 11_565
Sm0A Sm00 O01D 80.1(6) 2_755 .
Sm0A Sm00 O01D 80.1(6) 2_755 11_565
Sm0A Sm00 O01D 80.0(8) . .
Sm0A Sm00 O021 127.2(18) . 11_565
Sm0A Sm00 O021 127.2(18) . .
Sm0A Sm00 O021 127.5(11) 2_755 11_565
Sm0A Sm00 O021 127.5(11) 2_755 .
Sm0A Sm00 O023 80.2(18) . .
Sm0A Sm00 O023 80.0(11) 2_755 11_565
Sm0A Sm00 O023 80.0(11) 2_755 .
Sm0A Sm00 O023 80.2(18) . 11_565
Sm0A Sm00 O03L 78.6(13) 2_755 .
Sm0A Sm00 O03L 78(2) . .
Sm0A Sm00 Sm0A 0.3(10) . 2_755
O01H Sm1 O014 55.0(6) . .
O01H Sm1 O01S 55.4(6) . .
O01H Sm1 O02H 97.9(6) . .
O01O Sm1 O014 98.4(6) . .
O01O Sm1 O01H 99.0(6) . .
O01O Sm1 O01S 57.9(6) . .
O01O Sm1 O02H 55.9(6) . .
O01S Sm1 O014 98.4(6) . .
O02B Sm1 O014 154.1(6) . .
O02B Sm1 O01H 111.9(6) . .
O02B Sm1 O01O 59.2(6) . .
O02B Sm1 O01S 59.6(6) . .
O02B Sm1 O02H 111.4(6) . .
O02B Sm1 O02N 71.3(6) . .
O02B Sm1 O02S 136.9(6) . .
O02B Sm1 O44 70.4(6) . .
O02B Sm1 O4A 138.8(6) . 12_655
O02H Sm1 O014 55.6(6) . .
O02H Sm1 O01S 100.0(6) . .
O02N Sm1 O014 110.0(6) . .
O02N Sm1 O01H 58.7(6) . .
O02N Sm1 O01O 111.5(6) . .
O02N Sm1 O01S 57.2(6) . .
O02N Sm1 O02H 153.3(6) . .
O02N Sm1 O02S 138.2(6) . .
O02N Sm1 O44 139.0(6) . .
O02N Sm1 O4A 70.6(6) . 12_655
O02S Sm1 O014 59.6(6) . .
O02S Sm1 O01H 111.0(6) . .
O02S Sm1 O01O 110.0(6) . .
O02S Sm1 O01S 154.8(6) . .
O02S Sm1 O02H 58.4(6) . .
O02S Sm1 O4A 70.6(6) . 12_655
O44 Sm1 O014 110.8(6) . .
O44 Sm1 O01H 153.6(6) . .
O44 Sm1 O01O 58.5(6) . .
O44 Sm1 O01S 112.5(6) . .
O44 Sm1 O02H 59.0(6) . .
O44 Sm1 O02S 69.5(6) . .
O44 Sm1 O4A 137.5(5) . 12_655
O4A Sm1 O014 58.1(6) 12_655 .
O4A Sm1 O01H 58.5(6) 12_655 .
O4A Sm1 O01O 153.4(5) 12_655 .
O4A Sm1 O01S 109.8(5) 12_655 .
O4A Sm1 O02H 109.7(6) 12_655 .
Sm1A Sm1 O014 127.2(16) . .
Sm1A Sm1 O014 127.2(10) 12_655 .
Sm1A Sm1 O01H 127.6(17) . .
Sm1A Sm1 O01H 127.5(10) 12_655 .
Sm1A Sm1 O01O 126.9(16) . .
Sm1A Sm1 O01O 127.0(10) 12_655 .
Sm1A Sm1 O01S 126.6(10) 12_655 .
Sm1A Sm1 O01S 126.7(17) . .
Sm1A Sm1 O02B 78.7(16) . .
Sm1A Sm1 O02B 78.7(10) 12_655 .
Sm1A Sm1 O02H 126.9(18) . .
Sm1A Sm1 O02H 127.0(11) 12_655 .
Sm1A Sm1 O02N 79.8(17) . .
Sm1A Sm1 O02N 79.7(11) 12_655 .
Sm1A Sm1 O02S 78.6(10) 12_655 .
Sm1A Sm1 O02S 78.5(17) . .
Sm1A Sm1 O44 78.8(17) . .
Sm1A Sm1 O44 78.9(10) 12_655 .
Sm1A Sm1 O4A 79.6(16) . 12_655
Sm1A Sm1 O4A 79.5(10) 12_655 12_655
Sm1A Sm1 Sm1A 0.2(10) . 12_655
O01D P00R O01D 113.8(15) 12_755 .
O01D P00R O01T 109.8(9) 12_755 .
O01D P00R O01T 109.8(9) . .
O01D P00R O02X 108.3(10) 12_755 .
O01D P00R O02X 108.3(10) . .
O01T P00R O02X 106.6(15) . .
O01N P00S O015 105.8(14) . .
O023 P00S O015 109.7(9) 12_755 .
O023 P00S O015 109.7(9) . .
O023 P00S O01N 109.7(9) . .
O023 P00S O01N 109.7(9) 12_755 .
O023 P00S O023 112.0(15) 12_755 .
O01R P00T O01B 107.7(14) . .
O02N P00T O01B 110.6(9) . .
O02N P00T O01B 110.6(9) 12_655 .
O02N P00T O01R 108.6(9) 12_655 .
O02N P00T O01R 108.6(9) . .
O02N P00T O02N 110.7(15) 12_655 .
O03L P00U O03L 111(2) . 2_755
O03L P00U O40 109.8(7) . .
O03L P00U O40 109.8(7) . 2_755
O03L P00U O40 109.8(7) 2_755 2_755
O03L P00U O40 109.8(7) 2_755 .
O40 P00U O40 107(2) 2_755 .
O02I P00V O02O 107.7(15) . .
O4A P00V O02I 108.5(10) . .
O4A P00V O02I 108.5(10) 12_655 .
O4A P00V O02O 109.2(9) 12_655 .
O4A P00V O02O 109.2(9) . .
O4A P00V O4A 113.4(16) . 12_655
O02S P00W O02S 110.5(17) 12_655 .
O02S P00W O037 109.1(10) . .
O02S P00W O037 109.1(10) 12_655 .
O02S P00W O03I 111.3(10) 12_655 .
O02S P00W O03I 111.3(10) . .
O037 P00W O03I 105.4(17) . .
O02B P00X O02B 108.9(15) 12_655 .
O02B P00X O02J 109.9(10) 12_655 .
O02B P00X O02J 109.9(10) . .
O02B P00X O03T 110.8(10) 12_655 .
O02B P00X O03T 110.8(10) . .
O03T P00X O02J 106.7(16) . .
O01P P00Y O03C 105.9(16) . .
O44 P00Y O01P 109.3(9) 12_655 .
O44 P00Y O01P 109.3(9) . .
O44 P00Y O03C 109.5(10) 12_655 .
O44 P00Y O03C 109.5(10) . .
O44 P00Y O44 112.9(15) . 12_655
O024 Co1 O02R 173.0(11) . .
O024 Co1 K0AA 78.2(9) . .
O024 Co1 O14 85.6(16) . .
O024 Co1 O15 97.9(15) . .
O02R Co1 K0AA 101.0(9) . .
O02R Co1 O14 87.5(15) . .
O02R Co1 O15 89.0(14) . .
K0AA Co1 O14 73.7(15) . .
O15 Co1 K0AA 101.5(16) . .
O15 Co1 O14 173(2) . .
K011 K011 O2 63.2(2) 6_655 .
K011 K011 O0AA 63.0(6) 6_655 .
O03E K011 K011 97.9(8) . 6_655
O03E K011 O2 104.7(7) . .
O03E K011 O0AA 82.5(7) . .
O0AA K011 O2 126.2(7) . .
W00B O013 W00B 166.7(15) 11_565 .
W004 O014 W00A 157.4(12) . .
W004 O014 Sm1 98.3(8) . .
W00A O014 Sm1 97.7(8) . .
W00B O015 W00B 94.8(10) . 12_755
P00S O015 W00B 126.7(7) . .
P00S O015 W00B 126.7(7) . 12_755
W00C O016 W00I 161.1(11) . .
W001 O017 Sm00 96.6(7) . .
W002 O017 W001 159.9(12) . .
W002 O017 Sm00 98.5(7) . .
W00B O018 W005 150.0(10) . .
W00B O018 K01E 104.7(9) . 14_556
W002 O01A W002 157.6(14) 11_565 .
W002 O01A Sm00 97.8(7) . .
W002 O01A Sm00 97.8(7) 11_565 .
W00E O01B W00E 95.7(10) . 12_655
P00T O01B W00E 125.9(8) . .
P00T O01B W00E 125.9(8) . 12_655
Co3 Co3 Co3 55(3) 4_565 6_655
Co3 Co3 Co3 63(3) 7_645 4_565
Co3 Co3 Co3 62(3) 7_645 6_655
Co3 Co3 O43 141(4) 7_645 .
Co3 Co3 O5AA 32.3(16) 7_645 6_655
O43 Co3 Co3 116.8(17) . 4_565
O43 Co3 Co3 153(4) . 6_655
O5AA Co3 Co3 57.5(19) 6_655 4_565
O5AA Co3 Co3 75(5) . 7_645
O5AA Co3 Co3 14(5) . 4_565
O5AA Co3 Co3 66(4) . 6_655
O5AA Co3 Co3 30.3(16) 6_655 6_655
O5AA Co3 O43 172(3) 6_655 .
O5AA Co3 O43 103(5) . .
O5AA Co3 O5AA 71(6) . 6_655
W001 O01D Sm00 95.0(6) . .
W001 O01D Sm0A 121.8(11) . .
Sm00 O01D Sm0A 26.8(9) . .
P00R O01D W001 132.2(11) . .
P00R O01D Sm00 132.8(10) . .
P00R O01D Sm0A 106.0(13) . .
O018 K01E W00C 108.9(7) 7_646 .
O018 K01E W00C 138.3(11) 14_456 .
O018 K01E O018 60.8(9) 7_646 14_456
O018 K01E O01M 119.8(5) 14_456 12_655
O018 K01E O01M 167.8(13) 14_456 .
O018 K01E O01M 119.8(5) 7_646 .
O018 K01E O01M 167.8(13) 7_646 12_655
O018 K01E O01U 51.6(7) 7_646 14_456
O018 K01E O01U 51.6(7) 14_456 14_456
O018 K01E O02U 51.9(8) 7_646 14_456
O018 K01E O02U 51.9(8) 14_456 14_456
O01M K01E W00C 61.9(6) 12_655 .
O01M K01E W00C 29.7(4) . .
O01M K01E O01M 56.6(9) 12_655 .
O01U K01E W00C 155.1(2) 14_456 .
O01U K01E O01M 139.6(10) 14_456 .
O01U K01E O01M 139.6(10) 14_456 12_655
O02U K01E W00C 88.9(9) 14_456 .
O02U K01E O01M 117.7(11) 14_456 .
O02U K01E O01M 117.7(11) 14_456 12_655
O02U K01E O01U 88.2(12) 14_456 14_456
O03V K01E W00C 27.5(3) . .
O03V K01E O018 116.1(12) . 14_456
O03V K01E O018 116.1(12) . 7_646
O03V K01E O01M 51.9(7) . .
O03V K01E O01M 51.9(7) . 12_655
O03V K01E O01U 164.6(16) . 14_456
O03V K01E O02U 76.4(11) . 14_456
Co5A K01E W00C 67.6(8) . .
Co5A K01E W00C 116.4(11) 12_655 .
Co5A K01E O018 125.4(12) . 14_456
Co5A K01E O018 65.3(8) 12_655 14_456
Co5A K01E O018 125.4(12) 12_655 7_646
Co5A K01E O018 65.3(8) . 7_646
Co5A K01E O01M 114.6(12) 12_655 .
Co5A K01E O01M 114.6(12) . 12_655
Co5A K01E O01M 58.7(8) . .
Co5A K01E O01M 58.7(8) 12_655 12_655
Co5A K01E O01U 88.5(9) 12_655 14_456
Co5A K01E O01U 88.5(9) . 14_456
Co5A K01E O02U 99.3(10) 12_655 14_456
Co5A K01E O02U 99.3(10) . 14_456
Co5A K01E O03V 93.9(9) . .
Co5A K01E O03V 93.9(9) 12_655 .
Co5A K01E Co5A 161.1(19) . 12_655
O6BA K01E W00C 126.5(15) 12_655 .
O6BA K01E W00C 110.3(12) . .
O6BA K01E O018 92.9(13) . 7_646
O6BA K01E O018 110.5(14) . 14_456
O6BA K01E O018 92.9(13) 12_655 14_456
O6BA K01E O018 110.5(14) 12_655 7_646
O6BA K01E O01M 97.9(15) . 12_655
O6BA K01E O01M 81.7(13) 12_655 12_655
O6BA K01E O01M 81.7(13) . .
O6BA K01E O01M 97.9(15) 12_655 .
O6BA K01E O01U 61.7(13) 12_655 14_456
O6BA K01E O01U 61.7(13) . 14_456
O6BA K01E O02U 144.5(15) . 14_456
O6BA K01E O02U 144.5(15) 12_655 14_456
O6BA K01E O03V 132.7(16) 12_655 .
O6BA K01E O03V 132.7(16) . .
O6BA K01E Co5A 64.0(13) 12_655 12_655
O6BA K01E Co5A 64.0(13) . .
O6BA K01E Co5A 98.3(15) 12_655 .
O6BA K01E Co5A 98.3(15) . 12_655
O6BA K01E O6BA 34(2) 12_655 .
W00G O01F W00G 117.8(14) . 12_655
W00H O01G W009 160.1(11) . .
W004 O01H W006 157.2(12) . .
W004 O01H Sm1 99.2(8) . .
W006 O01H Sm1 97.7(8) . .
W007 O01J W009 150.2(9) . .
W005 O01L W007 159.4(10) . .
W00C O01M K01E 94.4(9) . .
W00E O01M W00C 150.1(11) . .
W00E O01M K01E 114.0(10) . .
P00S O01N W005 127.1(7) . .
P00S O01N W005 127.1(7) . 12_755
W008 O01O Sm1 98.6(8) . .
W00F O01O W008 156.8(11) . .
W00F O01O Sm1 98.9(8) . .
W00M O01P W00M 94.0(10) . 12_655
P00Y O01P W00M 125.7(9) . .
P00Y O01P W00M 125.7(9) . 12_655
W00J O01Q W00D 151.7(10) . .
W00C O01R W00C 93.4(9) 12_655 .
P00T O01R W00C 125.7(9) . 12_655
P00T O01R W00C 125.7(9) . .
W006 O01S W008 161.0(11) . .
W006 O01S Sm1 98.6(8) . .
W008 O01S Sm1 96.0(7) . .
P00R O01T W007 126.4(7) . .
P00R O01T W007 126.4(7) . 12_755
W00B O01U W00B 119.8(15) . 12_755
W00B O01U K01E 101.6(9) . 14_556
W00B O01U K01E 101.6(9) 12_755 14_556
W00G O01V W004 148.1(11) . .
W00G O01V W1AA 141.3(12) . .
W00I O01W W00I 119.0(14) 12_655 .
W00K O01Y W00G 158.4(11) . .
W007 O020 W001 148.1(11) . .
W001 O021 W003 155.8(13) . .
W001 O021 Sm00 98.5(8) . .
W003 O021 Sm00 98.7(8) . .
W00I O022 W004 147.5(10) . .
W00I O022 W2 142.9(12) . .
W002 O023 Sm00 94.7(6) . .
W002 O023 Sm0A 121.7(12) . .
Sm00 O023 Sm0A 27.1(9) . .
P00S O023 W002 131.0(11) . .
P00S O023 Sm00 134.3(11) . .
P00S O023 Sm0A 107.3(13) . .
W00E O024 Co1 148.1(15) . .
W00E O024 K0AA 154.7(13) . .
Co1 O024 K0AA 56.1(7) . .
W00M O026 W00J 159.4(11) . .
W009 O027 W001 150.3(10) . .
W00N O028 W00N 118.5(16) . 12_655
W00E O029 W006 147.4(11) . .
W00E O029 W0 141.9(13) . .
W008 O02B Sm1 95.1(7) . .
W008 O02B Sm1A 123.5(11) . .
Sm1 O02B Sm1A 28.4(7) . .
P00X O02B W008 128.1(12) . .
P00X O02B Sm1 136.8(11) . .
P00X O02B Sm1A 108.4(12) . .
W007 O02C Co4 168.7(13) . .
W00K O02D W00K 118.6(13) 12_655 .
W00K O02E W00L 150.0(12) . .
O3Y Co2B O41 175.9(13) 7_646 .
O16 Co2B O3Y 88.8(16) . 7_646
O16 Co2B O41 93.6(16) . .
W008 O02G W00D 147.8(10) . .
W00D O02G W0 139.2(12) . .
W00A O02H W00F 156.3(13) . .
W00A O02H Sm1 99.6(8) . .
W00F O02H Sm1 97.9(8) . .
W00G O02I W00G 93.0(10) 12_655 .
P00V O02I W00G 126.4(8) . .
P00V O02I W00G 126.4(8) . 12_655
W00J O02J W00J 93.9(10) 12_655 .
P00X O02J W00J 125.8(9) . 12_655
P00X O02J W00J 125.8(9) . .
W00K O02L W00A 148.3(11) . .
W009 O02M W009 119.5(15) 12_755 .
W006 O02N Sm1 94.6(7) . .
W006 O02N Sm1A 122.6(10) . .
Sm1 O02N Sm1A 28.0(7) . .
P00T O02N W006 130.2(11) . .
P00T O02N Sm1 135.2(11) . .
P00T O02N Sm1A 107.2(11) . .
W00I O02O W00I 93.6(10) 12_655 .
P00V O02O W00I 126.1(8) . 12_655
P00V O02O W00I 126.1(8) . .
W005 O02Q W002 148.4(11) . .
W001 O02R Co1 150.8(13) . .
Co1 O02R K0AA 42.4(6) . .
W00A O02S Sm1 94.0(7) . .
W00A O02S Sm1A 121.7(10) . .
Sm1 O02S Sm1A 27.7(6) . .
P00W O02S W00A 130.0(12) . .
P00W O02S Sm1 135.9(12) . .
P00W O02S Sm1A 108.3(12) . .
W003 O02T W00H 146.8(11) . .
W005 O02U W005 121.3(16) 12_755 .
W00L O02V W00A 150.1(12) . .
W00H O02W W00H 146.7(15) 11_565 .
W009 O02X W009 94.6(11) . 12_755
P00R O02X W009 126.0(9) . .
P00R O02X W009 126.0(9) . 12_755
W00E O02Y W00E 119.2(14) 12_655 .
W00D O030 W00E 163.1(10) . .
W00B O031 K0AA 155.4(11) . 7_646
W00C O032 W006 148.6(11) . .
W00C O032 W2 139.4(12) . .
W00J O036 W00J 118.9(13) . 12_655
W00L O037 W00L 92.6(10) . 12_655
P00W O037 W00L 127.8(9) . 12_655
P00W O037 W00L 127.8(9) . .
W00H O03A W00H 117.1(15) . 12_755
W00M O03B W00M 118.0(15) . 12_655
W00N O03C W00N 95.2(10) 12_655 .
P00Y O03C W00N 126.9(9) . 12_655
P00Y O03C W00N 126.9(9) . .
W002 O03D K0AA 137.3(11) . .
W00D O03G W00D 118.7(15) . 12_655
W00K O03I W00K 93.3(10) 12_655 .
P00W O03I W00K 127.1(9) . .
P00W O03I W00K 127.1(9) . 12_655
W00L O03K W00L 118.1(15) 12_655 .
W003 O03L Sm00 95.1(8) . .
W003 O03L Sm0A 122.2(13) . .
Sm00 O03L Sm0A 27.1(9) . .
P00U O03L W003 129.2(15) . .
P00U O03L Sm00 135.6(14) . .
P00U O03L Sm0A 108.5(16) . .
W00F O03N W00N 149.0(12) . .
W006 O03S Co4 149.0(14) . .
W00D O03T W00D 93.6(10) 12_655 .
P00X O03T W00D 127.1(8) . .
P00X O03T W00D 127.1(8) . 12_655
W00J O03U W008 149.5(11) . .
W00J O03U W1 139.4(12) . .
W00C O03V W00C 119.0(13) 12_655 .
W00C O03V K01E 108.1(9) . .
W00C O03V K01E 108.1(9) 12_655 .
W00M O03W W00F 148.5(12) . .
W00M O03W W1 140.0(13) . .
W00I O3Y Co2B 146.9(14) . 7_646
W00H O40 W00H 92.9(9) 12_755 .
P00U O40 W00H 126.5(8) . 12_755
P00U O40 W00H 126.5(8) . .
W004 O41 Co2B 149.7(14) . .
W00N O43 Co3 155(2) . .
W00F O44 Sm1 93.6(6) . .
W00F O44 Sm1A 121.3(10) . .
Sm1 O44 Sm1A 27.7(7) . .
P00Y O44 W00F 132.0(11) . .
P00Y O44 Sm1 134.4(11) . .
P00Y O44 Sm1A 106.7(11) . .
W00F O49 Co2A 150.2(14) . .
W004 O4A Sm1 93.7(6) 12_655 12_655
W004 O4A Sm1A 121.0(10) 12_655 12_655
Sm1 O4A Sm1A 27.4(6) 12_655 12_655
P00V O4A W004 132.4(12) . 12_655
P00V O4A Sm1 133.9(11) . 12_655
P00V O4A Sm1A 106.6(11) . 12_655
W00G O1 W00I 151.8(10) . .
W00B O6 W002 149.4(11) . .
W00M O9 Co2A 169.3(16) . 7_645
W00N O10 W00M 151.3(12) . .
W00L O11 W00N 159.1(12) . .
O02C Co4 O03S 175.2(12) . .
O02C Co4 O13 91.8(15) . .
O03S Co4 O13 92.8(15) . .
Co4 O13 K8 119(2) . .
O1AA Co5B O1AA 177.6(17) . 7_645
O12 Co5B O1AA 87.5(13) 7_645 7_645
O12 Co5B O1AA 87.5(13) . .
O12 Co5B O1AA 93.7(13) 7_645 .
O12 Co5B O1AA 93.7(13) . 7_645
O12 Co5B O12 123(2) 7_645 .
O49 Co2A O9 176.0(12) . 7_645
O49 Co2A O3 91.2(17) . .
O49 Co2A O5 91.9(18) . .
O9 Co2A O3 90.0(17) 7_645 .
O9 Co2A O5 91.9(18) 7_645 .
O5 Co2A O3 91(2) . .
O13 K8 O3 84.7(16) . .
O02V W0AA Sm1 114.1(10) . .
O03N W0AA Sm1 112.4(10) . .
O03N W0AA O02V 102.0(14) . .
O029 W0 Sm1 116.4(10) . .
O029 W0 O02G 95.1(12) . .
O02G W0 Sm1 113.9(9) . .
O03U W1 Sm1 115.0(10) . .
O03U W1 O03W 97.1(12) . .
O03W W1 Sm1 113.8(9) . .
O022 W2 Sm1 115.3(10) . .
O022 W2 O032 97.2(12) . .
O032 W2 Sm1 112.0(9) . .
O01V W1AA Sm1 115.0(9) . .
O01V W1AA O02L 97.4(13) . .
O02L W1AA Sm1 113.9(10) . .
Co2A O3 K8 115(3) . .
K0AA Co5A K01E 115.1(14) . .
Co1 K0AA K01E 113.4(7) . .
Co1 K0AA O024 45.8(6) . .
Co1 K0AA O02R 36.5(5) . .
Co1 K0AA O031 173.1(9) . 7_646
Co1 K0AA O03D 115.2(8) . .
Co1 K0AA Co5A 109.6(10) . .
Co1 K0AA O14 54.4(13) . .
Co1 K0AA Co5E 89.5(17) . .
Co1 K0AA O6BA 106.2(12) . .
O024 K0AA K01E 67.8(7) . .
O024 K0AA O02R 82.1(7) . .
O024 K0AA O031 127.5(9) . 7_646
O024 K0AA O03D 144.8(9) . .
O024 K0AA O14 65.3(13) . .
O024 K0AA Co5E 128(2) . .
O024 K0AA O6BA 70.2(12) . .
O02R K0AA K01E 149.9(7) . .
O02R K0AA Co5E 61.2(14) . .
O031 K0AA K01E 60.0(7) 7_646 .
O031 K0AA O02R 149.9(8) 7_646 .
O031 K0AA Co5E 97.0(17) 7_646 .
O03D K0AA K01E 122.6(8) . .
O03D K0AA O02R 82.8(7) . .
O03D K0AA O031 69.5(7) . 7_646
O03D K0AA O14 79.7(13) . .
O03D K0AA Co5E 69.3(18) . .
O03D K0AA O6BA 138.4(13) . .
Co5A K0AA K01E 33.9(8) . .
Co5A K0AA O024 69.8(10) . .
Co5A K0AA O02R 135.2(10) . .
Co5A K0AA O031 64.0(9) . 7_646
Co5A K0AA O03D 100.4(10) . .
Co5A K0AA O14 77.7(14) . .
Co5A K0AA Co5E 160.9(19) . .
Co5A K0AA O6BA 66.5(13) . .
O14 K0AA K01E 106.5(13) . .
O14 K0AA O02R 58.8(13) . .
O14 K0AA O031 123.9(14) . 7_646
O14 K0AA Co5E 114.6(17) . .
Co5E K0AA K01E 138.9(13) . .
O6BA K0AA K01E 32.7(11) . .
O6BA K0AA O02R 135.1(12) . .
O6BA K0AA O031 69.4(11) . 7_646
O6BA K0AA O14 130.1(16) . .
O6BA K0AA Co5E 110.1(17) . .
K011 O0AA K011 54.0(12) 6_655 .
Co5C Co5C O6AA 47(2) 7_646 7_646
O6AA Co5C Co5C 68(3) . 7_646
O6AA Co5C O6AA 83(3) . 7_646
O2BA O12 Co5B 122(4) . .
Co1 O14 K0AA 52.0(12) . .
Co3 O5AA Co3 152(10) 4_565 .
Co3 O5AA Co3 65(4) 6_655 7_645
Co3 O5AA Co3 73(5) . 7_645
Co3 O5AA Co3 73(5) 4_565 6_655
Co3 O5AA Co3 84(5) . 6_655
Co3 O5AA Co3 84(5) 4_565 7_645
Co5C O6AA Co5C 65(3) . 7_646
K0AA Co5E K0AA 119(3) . 11_565
Sm00 Sm0A Sm00 179(3) . 2_755
Sm00 Sm0A O01D 73.1(11) . .
Sm00 Sm0A O01D 107.2(10) 2_755 .
Sm00 Sm0A O01D 73.1(11) . 11_565
Sm00 Sm0A O01D 107.2(10) 2_755 11_565
Sm00 Sm0A O023 106.4(16) 2_755 .
Sm00 Sm0A O023 72.7(18) . 11_565
Sm00 Sm0A O023 106.4(16) 2_755 11_565
Sm00 Sm0A O023 72.7(18) . .
Sm00 Sm0A O03L 106.5(18) 2_755 .
Sm00 Sm0A O03L 75(2) . .
O01D Sm0A O01D 129.9(19) . 11_565
O023 Sm0A O01D 131.3(16) 11_565 .
O023 Sm0A O01D 69.2(7) . .
O023 Sm0A O01D 69.2(7) 11_565 11_565
O023 Sm0A O01D 131.3(16) . 11_565
O023 Sm0A O023 68.2(13) . 11_565
O03L Sm0A O01D 68.0(10) . .
O03L Sm0A O01D 68.0(10) . 11_565
O03L Sm0A O023 131.8(13) . 11_565
O03L Sm0A O023 131.8(13) . .
Sm0A Sm0A Sm00 179(2) 2_755 .
Sm0A Sm0A Sm00 0.4(12) 2_755 2_755
Sm0A Sm0A O01D 107.1(9) 2_755 11_565
Sm0A Sm0A O01D 107.1(9) 2_755 .
Sm0A Sm0A O023 106.7(10) 2_755 .
Sm0A Sm0A O023 106.7(10) 2_755 11_565
Sm0A Sm0A O03L 106.1(10) 2_755 .
K01E O6BA K0AA 114.3(17) . .
O6BA O6BA K01E 72.8(10) 12_655 .
O6BA O6BA K0AA 172.9(11) 12_655 .
Sm1 Sm1A Sm1 179(3) . 12_655
Sm1 Sm1A O02B 72.9(15) . .
Sm1 Sm1A O02B 107.2(14) 12_655 .
Sm1 Sm1A O02N 107.2(14) 12_655 .
Sm1 Sm1A O02N 72.2(16) . .
Sm1 Sm1A O02S 73.8(16) . .
Sm1 Sm1A O02S 106.5(13) 12_655 .
Sm1 Sm1A O44 73.6(16) . .
Sm1 Sm1A O44 107.1(14) 12_655 .
Sm1 Sm1A O4A 73.0(15) . 12_655
Sm1 Sm1A O4A 106.5(12) 12_655 12_655
O02B Sm1A O02N 68.9(10) . .
O02B Sm1A O02S 130.8(14) . .
O02B Sm1A O44 68.5(10) . .
O02B Sm1A O4A 131.3(14) . 12_655
O02N Sm1A O02S 130.9(14) . .
O02N Sm1A O44 131.3(13) . .
O02N Sm1A O4A 68.2(10) . 12_655
O02S Sm1A O44 67.9(10) . .
O02S Sm1A O4A 68.7(10) . 12_655
O44 Sm1A O4A 130.7(14) . 12_655
Sm1A Sm1A Sm1 180(2) 12_655 .
Sm1A Sm1A Sm1 0.2(13) 12_655 12_655
Sm1A Sm1A O02B 107.1(8) 12_655 .
Sm1A Sm1A O02N 107.4(8) 12_655 .
Sm1A Sm1A O02S 106.4(7) 12_655 .
Sm1A Sm1A O44 106.8(7) 12_655 .
Sm1A Sm1A O4A 106.7(7) 12_655 12_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W001 Sm00 3.577(2) .
W001 O017 1.942(18) .
W001 O01D 2.176(18) .
W001 O020 1.954(18) .
W001 O021 1.86(2) .
W001 O027 1.913(17) .
W001 O02R 1.713(17) .
W002 Sm00 3.564(3) .
W002 O017 1.847(19) .
W002 O01A 1.909(5) .
W002 O023 2.203(19) .
W002 O02Q 1.937(19) .
W002 O03D 1.738(18) .
W002 O6 1.944(19) .
W003 Sm00 3.643(4) .
W003 O021 1.96(2) 11_565
W003 O021 1.96(2) .
W003 O02T 1.87(2) 11_565
W003 O02T 1.87(2) .
W003 O03J 1.67(3) .
W003 O03L 2.27(2) .
W004 Sm1 3.580(3) .
W004 O014 1.88(2) .
W004 O01H 1.90(2) .
W004 O01V 1.931(18) .
W004 O022 1.938(19) .
W004 O41 1.695(19) .
W004 O4A 2.198(17) 12_655
W005 O018 1.988(17) .
W005 K01E 4.04(3) 14_556
W005 O01K 1.695(18) .
W005 O01L 1.886(17) .
W005 O01N 2.288(17) .
W005 O02Q 1.88(2) .
W005 O02U 1.895(15) .
W006 Sm1 3.544(3) .
W006 O01H 1.91(2) .
W006 O01S 1.819(19) .
W006 O029 1.92(2) .
W006 O02N 2.182(19) .
W006 O032 1.943(19) .
W006 O03S 1.713(19) .
W007 O01J 1.925(16) .
W007 O01L 1.958(17) .
W007 O01T 2.258(16) .
W007 O020 1.871(18) .
W007 O02C 1.71(2) .
W007 O038 1.913(13) .
W008 Sm1 3.575(3) .
W008 O01O 1.92(2) .
W008 O01S 1.974(19) .
W008 O02B 2.235(19) .
W008 O02G 1.895(19) .
W008 O03H 1.710(18) .
W008 O03U 1.910(18) .
W009 O01G 1.98(2) .
W009 O01J 1.958(16) .
W009 O027 1.882(17) .
W009 O02M 1.912(15) .
W009 O02X 2.25(2) .
W009 O02Z 1.731(19) .
W00A Sm1 3.600(3) .
W00A O014 1.93(2) .
W00A O02H 1.90(2) .
W00A O02K 1.70(2) .
W00A O02L 1.91(2) .
W00A O02S 2.24(2) .
W00A O02V 1.92(2) .
W00B O013 1.910(3) .
W00B O015 2.248(19) .
W00B O018 1.897(17) .
W00B K01E 4.01(3) 14_556
W00B O01U 1.912(15) .
W00B O031 1.727(19) .
W00B O6 1.869(19) .
W00C O016 1.88(2) .
W00C K01E 3.95(3) .
W00C O01M 1.97(2) .
W00C O01R 2.275(17) .
W00C O02P 1.718(19) .
W00C O032 1.873(19) .
W00C O03V 1.922(13) .
W00D O01Q 1.994(18) .
W00D O02G 1.917(19) .
W00D O030 1.870(17) .
W00D O03F 1.71(2) .
W00D O03G 1.922(15) .
W00D O03T 2.267(18) .
W00E O01B 2.229(17) .
W00E O01M 1.92(2) .
W00E O024 1.73(2) .
W00E O029 1.90(2) .
W00E O02Y 1.916(13) .
W00E O030 1.963(17) .
W00F Sm1 3.563(3) .
W00F O01O 1.89(2) .
W00F O02H 1.911(19) .
W00F O03N 1.86(2) .
W00F O03W 1.93(2) .
W00F O44 2.202(18) .
W00F O49 1.714(19) .
W00G O01F 1.922(14) .
W00G O01V 1.880(19) .
W00G O01Y 1.94(2) .
W00G O02I 2.269(18) .
W00G O03O 1.71(2) .
W00G O1 1.906(19) .
W00H O01G 1.88(2) .
W00H O02T 1.94(2) .
W00H O02W 1.960(8) .
W00H O03A 1.936(16) .
W00H O03R 1.72(2) .
W00H O40 2.278(18) .
W00I O016 1.956(19) .
W00I O01W 1.915(14) .
W00I O022 1.887(19) .
W00I O02O 2.262(19) .
W00I O3Y 1.72(2) .
W00I O1 1.96(2) .
W00J O01Q 1.872(18) .
W00J O026 1.983(19) .
W00J O02J 2.267(18) .
W00J O036 1.924(13) .
W00J O03U 1.885(18) .
W00J O42 1.719(19) .
W00K O01Y 1.92(2) .
W00K O02D 1.918(13) .
W00K O02E 1.89(2) .
W00K O02L 1.90(2) .
W00K O03E 1.73(2) .
W00K O03I 2.267(19) .
W00L O02E 1.99(2) .
W00L O02V 1.87(2) .
W00L O034 1.73(2) .
W00L O037 2.283(19) .
W00L O03K 1.924(16) .
W00L O11 1.90(2) .
W00M O01P 2.261(18) .
W00M O026 1.869(19) .
W00M O03B 1.929(16) .
W00M O03W 1.88(2) .
W00M O9 1.68(2) .
W00M O10 1.99(2) .
W00N O028 1.919(16) .
W00N O03C 2.232(19) .
W00N O03N 1.95(2) .
W00N O43 1.73(2) .
W00N O10 1.89(2) .
W00N O11 1.95(2) .
Sm00 O017 2.789(19) 11_565
Sm00 O017 2.789(19) .
Sm00 O01A 2.76(2) .
Sm00 O01D 2.657(18) .
Sm00 O01D 2.657(18) 11_565
Sm00 O021 2.79(2) 11_565
Sm00 O021 2.79(2) .
Sm00 O023 2.629(19) 11_565
Sm00 O023 2.629(19) .
Sm00 O03L 2.65(3) .
Sm00 Sm0A 2.22(4) 2_755
Sm00 Sm0A 1.25(4) .
Sm1 O014 2.79(2) .
Sm1 O01H 2.74(2) .
Sm1 O01O 2.741(19) .
Sm1 O01S 2.782(19) .
Sm1 O02B 2.60(2) .
Sm1 O02H 2.76(2) .
Sm1 O02N 2.622(19) .
Sm1 O02S 2.67(2) .
Sm1 O44 2.665(19) .
Sm1 O4A 2.688(19) 12_655
Sm1 Sm1A 1.29(3) .
Sm1 Sm1A 2.23(3) 12_655
P00R O01D 1.536(18) .
P00R O01D 1.536(18) 12_755
P00R O01T 1.56(2) .
P00R O02X 1.59(3) .
P00S O015 1.58(3) .
P00S O01N 1.53(3) .
P00S O023 1.524(19) .
P00S O023 1.524(19) 12_755
P00T O01B 1.59(3) .
P00T O01R 1.56(3) .
P00T O02N 1.554(19) 12_655
P00T O02N 1.554(19) .
P00U O03L 1.49(2) .
P00U O03L 1.49(2) 2_755
P00U O40 1.57(3) .
P00U O40 1.57(3) 2_755
P00V O02I 1.55(3) .
P00V O02O 1.56(3) .
P00V O4A 1.508(18) 12_655
P00V O4A 1.508(18) .
P00W O02S 1.50(2) 12_655
P00W O02S 1.51(2) .
P00W O037 1.52(3) .
P00W O03I 1.55(3) .
P00X O02B 1.54(2) 12_655
P00X O02B 1.54(2) .
P00X O02J 1.58(3) .
P00X O03T 1.55(3) .
P00Y O01P 1.57(3) .
P00Y O03C 1.60(3) .
P00Y O44 1.508(18) 12_655
P00Y O44 1.508(18) .
Co1 O024 2.01(3) .
Co1 O02R 2.05(2) .
Co1 K0AA 2.33(2) .
Co1 O14 2.41(6) .
Co1 O15 2.30(6) .
K011 K011 2.92(2) 6_655
K011 O03E 2.11(2) .
K011 O2 3.229(13) .
K011 O0AA 3.21(6) .
O018 K01E 3.08(3) 14_556
Co5D O7 1.37(8) .
Co3 Co3 2.27(11) 6_655
Co3 Co3 2.24(11) 4_565
Co3 Co3 2.06(11) 7_645
Co3 O43 2.18(6) .
Co3 O5AA 1.15(6) .
Co3 O5AA 2.08(8) 6_655
O01D Sm0A 2.73(3) .
K01E O01M 3.28(3) 12_655
K01E O01M 3.28(3) .
K01E O01U 3.16(4) 14_456
K01E O02U 3.16(5) 14_456
K01E O03V 2.91(4) .
K01E Co5A 2.90(3) 12_655
K01E Co5A 2.90(3) .
K01E O6BA 2.79(6) 12_655
K01E O6BA 2.79(6) .
O01V W1AA 2.02(3) .
O022 W2 1.95(3) .
O023 Sm0A 2.71(4) .
O024 K0AA 2.75(3) .
O029 W0 2.04(3) .
O02B Sm1A 2.67(4) .
O02C Co4 1.97(2) .
Co2B O3Y 2.07(3) 7_646
Co2B O41 2.08(3) .
Co2B O16 1.92(5) .
O02G W0 2.11(3) .
O02L W1AA 2.06(3) .
O02N Sm1A 2.71(4) .
O02R K0AA 3.39(3) .
O02S Sm1A 2.72(4) .
O02V W0AA 2.01(3) .
O031 K0AA 2.88(3) 7_646
O032 W2 2.07(3) .
O03D K0AA 2.78(3) .
O03L Sm0A 2.69(5) .
O03N W0AA 2.01(3) .
O03S Co4 2.01(2) .
O03U W1 2.06(3) .
O03W W1 2.07(3) .
O44 Sm1A 2.73(4) .
O49 Co2A 2.01(2) .
O4A Sm1A 2.76(4) 12_655
O9 Co2A 2.02(3) 7_645
Co4 O13 2.01(4) .
O13 K8 3.04(6) .
Co5B O1AA 2.09(3) .
Co5B O1AA 2.09(3) 7_645
Co5B O12 2.07(4) .
Co5B O12 2.07(4) 7_645
Co2A O3 2.09(5) .
Co2A O5 2.06(6) .
K8 O3 3.04(7) .
Co5A K0AA 2.68(4) .
K0AA O14 2.84(6) .
K0AA Co5E 3.86(6) .
K0AA O6BA 2.81(5) .
Co5C Co5C 2.07(10) 7_646
Co5C O6AA 1.68(7) .
Co5C O6AA 2.13(7) 7_646
O12 O2BA 1.44(7) .
Sm0A Sm0A 0.96(8) 2_755
O6BA O6BA 1.65(9) 12_655
Sm1A Sm1A 0.93(6) 12_655
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.199 0.187 0.500 8066 2033 ' '
