# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2022
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
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data_elta2431_gd
_database_code_depnum_ccdc_archive 'CCDC 2167229'
loop_
_audit_author_name
_audit_author_address
'Elias Tanuhadi'
;University of Vienna
Austria
;
_audit_update_record
;
2022-06-05 deposited with the CCDC. 2022-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_elta2431_gd
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 107.07 Check
RESPONSE: Sum formula based on elemental analyses and TGA.
;
_vrf_PLAT306_elta2431_gd
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_2
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O2S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_3
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O3S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_4
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O4S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_5
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O5S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_6
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O6S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_7
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O7S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_8
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O25 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_9
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O27 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_gd_10
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O29 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT342_elta2431_gd
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.07 Ang.
RESPONSE: Unstable C-C bond (disordered) in acetate ligand should not be used to assess bond lengths accuracy.
;
# Added during the CSD deposition process: Sunday 05 June 2022 07:51 PM
# end Validation Reply Form
_audit_creation_date 2022-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C6 H80 Gd3 K3 Na21 O147 P1 Sb3 W28, 39(O)'
_chemical_formula_sum 'C6 H80 Gd3 K3 Na21 O147 P Sb3 W28'
_chemical_formula_weight 9120.56
_chemical_absolute_configuration ?
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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'
Na Na 0.0362 0.0249 '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'
Sb Sb -0.5866 1.5461 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system trigonal
_space_group_IT_number 160
_space_group_name_H-M_alt 'R 3 m'
_space_group_name_Hall 'R 3 -2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
_cell_length_a 30.6714(12)
_cell_length_b 30.6714(12)
_cell_length_c 14.4221(8)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 11749.7(11)
_cell_formula_units_Z 3
_cell_measurement_reflns_used 39335
_cell_measurement_temperature 100
_cell_measurement_theta_max 29.57
_cell_measurement_theta_min 2.08
_shelx_estimated_absorpt_T_max 0.212
_shelx_estimated_absorpt_T_min 0.133
_exptl_absorpt_coefficient_mu 22.480
_exptl_absorpt_correction_T_max 0.0776
_exptl_absorpt_correction_T_min 0.0335
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour 'light yellow'
_exptl_crystal_density_diffrn 3.867
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description block
_exptl_crystal_F_000 12036
_exptl_crystal_recrystallization_method
'evaporation from aqueous buffer solution'
_exptl_crystal_size_max 0.15
_exptl_crystal_size_mid 0.133
_exptl_crystal_size_min 0.1
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0720
_diffrn_reflns_av_unetI/netI 0.0773
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max 36
_diffrn_reflns_limit_h_min -36
_diffrn_reflns_limit_k_max 34
_diffrn_reflns_limit_k_min -33
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 29428
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 25.342
_diffrn_reflns_theta_min 2.085
_diffrn_ambient_temperature 100
_diffrn_detector 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
2500 frames, detector distance = 40 mm
;
_diffrn_measurement_device 'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type 'STOE STADIVARI'
_diffrn_measurement_method 'rotation method, \w scans'
_diffrn_radiation_collimation '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator 'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm 270
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'Axo Mo'
_diffrn_source_current 0.830
_diffrn_source_power 0.050
_diffrn_source_type 'Incoatec IuS'
_diffrn_source_voltage 60
_reflns_Friedel_coverage 0.972
_reflns_Friedel_fraction_full 0.978
_reflns_Friedel_fraction_max 0.978
_reflns_number_gt 3911
_reflns_number_total 5006
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max 1.494
_refine_diff_density_min -2.065
_refine_diff_density_rms 0.305
_refine_ls_abs_structure_details
;
Flack x determined using 1603 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack -0.007(15)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 0.975
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 410
_refine_ls_number_reflns 5006
_refine_ls_number_restraints 236
_refine_ls_R_factor_all 0.0569
_refine_ls_R_factor_gt 0.0426
_refine_ls_restrained_S_all 0.961
_refine_ls_shift/su_max 0.005
_refine_ls_shift/su_mean 0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0514P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.0876
_refine_ls_wR_factor_ref 0.0909
_refine_special_details
;
1. Restrained distances
C2-C1
1.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(O30) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O26) \\sim Ueq, Uanis(O1S) \\sim Ueq, Uanis(O2S) \\sim Ueq, Uanis(O4S)
\\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O14S) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O20)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O24) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O5S) \\sim Ueq, Uanis(O21)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na1) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O6S)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O21) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(O10) \\sim Ueq, Uanis(O7S) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(W5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(W1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\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(O28) \\sim Ueq, Uanis(O10S) \\sim Ueq, Uanis(O12S) \\sim Ueq, Uanis(O8S)
\\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O9S) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(O31) \\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O11S) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C2) = Uanis(C1)
Uanis(O1) = Uanis(O6)
Uanis(O17) = Uanis(O30)
3. Others
Fixed Sof: O22(0.3802) O27(0.5)
;
_olex2_refinement_description
;
1. Restrained distances
C2-C1
1.5 with sigma of 0.02
2. Uiso/Uaniso restraints and constraints
Uanis(O30) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O26) \\sim Ueq, Uanis(O1S) \\sim Ueq, Uanis(O2S) \\sim Ueq, Uanis(O4S)
\\sim Ueq, Uanis(O9) \\sim Ueq, Uanis(O12) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(O14S) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O4) \\sim Ueq, Uanis(O21) \\sim Ueq, Uanis(O19) \\sim Ueq, Uanis(O20)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O19) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O24) \\sim Ueq, Uanis(O22) \\sim Ueq, Uanis(O5S) \\sim Ueq, Uanis(O21)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na1) \\sim Ueq, Uanis(O23) \\sim Ueq, Uanis(O13) \\sim Ueq, Uanis(O6S)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O21) \\sim Ueq, Uanis(O2) \\sim Ueq, Uanis(O4) \\sim Ueq, Uanis(O3) \\sim
Ueq, Uanis(O10) \\sim Ueq, Uanis(O7S) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(O11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(W5) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(W1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O5) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1) \\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(O28) \\sim Ueq, Uanis(O10S) \\sim Ueq, Uanis(O12S) \\sim Ueq, Uanis(O8S)
\\sim Ueq, Uanis(O29) \\sim Ueq, Uanis(O9S) \\sim Ueq: with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(O31) \\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O11S) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C2) = Uanis(C1)
Uanis(O1) = Uanis(O6)
Uanis(O17) = Uanis(O30)
3. Others
Fixed Sof: O22(0.3802) O27(0.5)
;
_atom_sites_solution_hydrogens .
_atom_sites_solution_primary ?
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.62292(4) 0.48519(4) 0.52331(9) 0.0249(3) Uani 1 1 d . U . . .
W2 W 0.68640(4) 0.54277(4) 0.74219(9) 0.0258(3) Uani 1 1 d . . . . .
W3 W 0.63590(5) 0.48487(5) 0.94201(9) 0.0302(3) Uani 1 1 d . . . . .
W4 W 0.666667 0.333333 0.7524(2) 0.0287(8) Uani 1 6 d S T P . .
W5 W 0.58189(4) 0.53909(4) 0.82084(10) 0.0283(3) Uani 1 1 d . U . . .
W6 W 0.51782(3) 0.48218(3) 0.59791(13) 0.0276(5) Uani 1 2 d S T P . .
Gd1 Gd 0.72863(4) 0.45725(7) 0.60386(16) 0.0244(5) Uani 1 2 d S T P . .
Sb1 Sb 0.58403(5) 0.41597(5) 0.7331(2) 0.0197(6) Uani 1 2 d S T P . .
K1 K 0.7335(2) 0.4670(4) 0.8393(7) 0.038(3) Uani 1 2 d S T P . .
P1 P 0.666667 0.333333 0.5113(18) 0.040(6) Uani 1 6 d S T P . .
Na1 Na 0.8123(3) 0.6247(6) 0.6245(12) 0.031(4) Uani 1 2 d S TU P . .
O1 O 0.5613(4) 0.4387(4) 0.624(2) 0.023(4) Uani 1 2 d S TU P . .
O2 O 0.6105(7) 0.4819(6) 0.7949(13) 0.019(4) Uani 1 1 d . U . . .
O3 O 0.6548(7) 0.5300(7) 0.6262(14) 0.032(5) Uani 1 1 d . U . . .
O4 O 0.6605(8) 0.5194(8) 0.4328(15) 0.039(6) Uani 1 1 d . U . . .
O5 O 0.5715(5) 0.4285(5) 0.4522(19) 0.027(7) Uani 1 2 d S TU P . .
O6 O 0.6509(6) 0.4484(7) 0.5603(13) 0.023(4) Uani 1 1 d . U . . .
O7 O 0.5740(7) 0.5111(7) 0.5230(14) 0.028(5) Uani 1 1 d . . . . .
O8 O 0.7416(7) 0.5978(7) 0.7220(15) 0.039(6) Uani 1 1 d . . . . .
O9 O 0.6488(7) 0.5781(7) 0.7781(13) 0.027(5) Uani 1 1 d . U . . .
O10 O 0.6923(7) 0.5387(7) 0.8738(14) 0.030(5) Uani 1 1 d . U . . .
O11 O 0.7009(7) 0.4942(7) 0.7222(14) 0.030(5) Uani 1 1 d . U . . .
O12 O 0.6058(8) 0.5315(7) 0.9332(14) 0.038(6) Uani 1 1 d . U . . .
O13 O 0.5679(5) 0.4321(5) 0.9653(18) 0.024(6) Uani 1 2 d S TU P . .
O14 O 0.6599(8) 0.5013(8) 1.0531(15) 0.037(6) Uani 1 1 d . . . . .
O15 O 0.6519(7) 0.4393(7) 0.9063(16) 0.035(5) Uani 1 1 d . U . . .
O17 O 0.666667 0.333333 0.864(5) 0.065(10) Uani 1 6 d S T P . .
O18 O 0.5190(5) 0.4810(5) 0.8506(19) 0.027(7) Uani 1 2 d S TU P . .
O19 O 0.5684(7) 0.5847(7) 0.8540(15) 0.036(5) Uani 1 1 d . U . . .
O20 O 0.5570(7) 0.5260(7) 0.6979(14) 0.033(5) Uani 1 1 d . U . . .
O21 O 0.4877(5) 0.5123(5) 0.556(2) 0.031(5) Uani 1 2 d S TU P . .
O22 O 0.6932(7) 0.3863(14) 0.495(3) 0.032(3) Uani 0.7604 2 d S TU P A 1
O23 O 0.7439(6) 0.4877(12) 0.445(2) 0.042(8) Uani 1 2 d S TU P A .
O24 O 0.7725(5) 0.5450(10) 0.555(2) 0.027(7) Uani 1 2 d S TU P A .
O25 O 0.8514(7) 0.7027(14) 0.734(3) 0.068(11) Uani 1 2 d S T P A .
O27 O 0.7797(17) 0.559(3) 0.969(3) 0.20(4) Uani 1 2 d S T P A .
O30 O 0.6989(7) 0.3978(13) 0.724(3) 0.065(10) Uani 1 2 d S TU P A .
C1 C 0.7665(9) 0.5330(19) 0.476(4) 0.050(11) Uani 1 2 d DS T P . .
C2 C 0.7866(8) 0.5731(17) 0.402(4) 0.050(11) Uani 1 2 d DS T P A .
O31 O 0.6868(14) 0.374(3) 0.596(5) 0.020(4) Uani 0.33(5) 2 d S TU . A 2
O1S O 0.6484(10) 0.6201(10) 0.538(2) 0.083(9) Uani 1 1 d . U . . .
O2S O 0.6554(9) 0.6633(10) 0.695(2) 0.080(9) Uani 1 1 d . U . . .
O3S O 0.7347(11) 0.6858(10) 0.734(2) 0.078(9) Uani 1 1 d . . . . .
O4S O 0.7277(9) 0.7175(10) 0.8697(17) 0.056(7) Uani 1 1 d . U . . .
O5S O 0.7217(12) 0.6400(11) 0.953(2) 0.083(10) Uani 1 1 d . U . . .
O6S O 0.7244(11) 0.5962(10) 1.138(2) 0.073(8) Uani 1 1 d . U . . .
O7S O 0.6359(9) 0.3641(9) 1.002(4) 0.111(6) Uani 1 2 d S TU P . .
O8S O 0.683(2) 0.6037(19) 0.338(4) 0.15(3) Uani 0.89(10) 1 d . U . . .
O9S O 0.616(2) 0.618(2) 0.428(4) 0.02(2) Uani 0.28(5) 1 d . U . . .
O10S O 0.793(2) 0.711(2) 0.883(4) 0.19(2) Uani 1 1 d . U . . .
O11S O 0.7526(14) 0.505(3) 1.137(5) 0.093(7) Uani 0.63(8) 2 d S TU . . .
O12S O 0.612(3) 0.509(3) 0.220(5) 0.14(4) Uani 0.58(10) 1 d . U . . .
O14S O 0.666667 0.333333 1.089(15) 0.079(4) Uani 0.34(12) 6 d S TU . . .
O15S O 0.666667 0.333333 0.222(11) 0.13(9) Uani 0.6(2) 6 d S T . . .
O26 O 0.7040(18) 0.408(4) 1.063(7) 0.19(5) Uani 0.73(14) 2 d S TU . . .
O28 O 0.666(2) 0.430(2) 0.326(5) 0.09(3) Uani 0.47(8) 1 d . U . . .
O29 O 0.6199(15) 0.3801(15) 0.406(5) 0.187(6) Uani 1 2 d S TU P . .
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
W1 0.0204(6) 0.0206(6) 0.0360(8) 0.0064(6) 0.0029(6) 0.0121(6)
W2 0.0151(6) 0.0165(6) 0.0445(9) 0.0014(6) 0.0004(6) 0.0068(5)
W3 0.0245(7) 0.0263(7) 0.0350(9) -0.0039(6) -0.0033(6) 0.0091(6)
W4 0.0259(11) 0.0259(11) 0.034(2) 0.000 0.000 0.0130(5)
W5 0.0186(6) 0.0174(6) 0.0489(9) -0.0058(6) 0.0007(6) 0.0091(5)
W6 0.0233(7) 0.0233(7) 0.0443(13) 0.0009(4) -0.0009(4) 0.0178(8)
Gd1 0.0133(7) 0.0129(10) 0.0468(15) 0.0042(10) 0.0021(5) 0.0064(5)
Sb1 0.0135(10) 0.0135(10) 0.0330(19) 0.0003(6) -0.0003(6) 0.0076(11)
K1 0.033(4) 0.057(7) 0.030(7) -0.005(5) -0.003(3) 0.029(3)
P1 0.027(7) 0.027(7) 0.065(18) 0.000 0.000 0.013(4)
Na1 0.021(6) 0.022(7) 0.050(10) 0.010(7) 0.005(3) 0.011(4)
O1 0.013(5) 0.013(5) 0.043(9) -0.004(4) 0.004(4) 0.007(6)
O2 0.019(4) 0.019(4) 0.020(4) 0.0004(15) 0.0000(15) 0.010(2)
O3 0.032(5) 0.032(5) 0.033(5) 0.0003(15) 0.0004(15) 0.017(3)
O4 0.039(6) 0.039(6) 0.038(6) 0.000(3) 0.001(3) 0.019(4)
O5 0.025(8) 0.025(8) 0.029(13) 0.000(6) 0.000(6) 0.012(9)
O6 0.013(5) 0.013(5) 0.043(9) -0.004(4) 0.004(4) 0.007(6)
O7 0.038(12) 0.031(12) 0.029(13) 0.006(10) 0.008(10) 0.028(10)
O8 0.032(12) 0.017(11) 0.062(17) 0.022(11) 0.020(11) 0.008(9)
O9 0.021(9) 0.018(9) 0.031(10) -0.007(8) 0.008(8) 0.002(7)
O10 0.030(5) 0.030(5) 0.030(5) -0.0004(15) 0.0002(15) 0.015(3)
O11 0.022(9) 0.034(10) 0.036(11) 0.003(8) 0.001(8) 0.016(8)
O12 0.053(11) 0.029(10) 0.021(10) -0.011(8) 0.005(8) 0.012(8)
O13 0.022(8) 0.022(8) 0.029(13) 0.004(5) -0.004(5) 0.012(9)
O14 0.036(13) 0.056(15) 0.035(14) -0.014(11) -0.016(11) 0.034(12)
O15 0.018(9) 0.038(10) 0.061(12) 0.011(9) 0.009(8) 0.023(8)
O17 0.055(13) 0.055(13) 0.09(3) 0.000 0.000 0.027(6)
O18 0.023(8) 0.023(8) 0.037(13) -0.009(6) 0.009(6) 0.013(9)
O19 0.036(5) 0.036(5) 0.036(5) -0.0002(15) 0.0002(15) 0.018(3)
O20 0.035(10) 0.035(10) 0.035(11) 0.004(8) 0.013(8) 0.022(8)
O21 0.031(5) 0.031(5) 0.032(6) 0.001(2) -0.001(2) 0.017(3)
O22 0.032(4) 0.032(3) 0.032(4) 0.0000(14) 0.0000(7) 0.0159(16)
O23 0.037(11) 0.044(12) 0.045(14) 0.005(11) 0.003(5) 0.022(6)
O24 0.024(9) 0.025(11) 0.032(13) 0.000(10) 0.000(5) 0.013(6)
O25 0.050(16) 0.06(3) 0.10(3) 0.01(2) 0.005(12) 0.031(13)
O27 0.15(3) 0.52(13) 0.06(3) -0.09(5) -0.05(3) 0.26(7)
O30 0.055(13) 0.055(13) 0.09(3) 0.000 0.000 0.027(6)
C1 0.036(15) 0.04(2) 0.08(3) 0.04(2) 0.021(10) 0.018(11)
C2 0.036(15) 0.04(2) 0.08(3) 0.04(2) 0.021(10) 0.018(11)
O31 0.020(4) 0.019(3) 0.020(4) 0.0000(14) 0.0000(7) 0.0097(17)
O1S 0.056(16) 0.038(14) 0.16(2) 0.002(15) 0.015(16) 0.025(13)
O2S 0.044(14) 0.066(17) 0.12(2) -0.011(16) 0.037(14) 0.019(12)
O3S 0.09(2) 0.064(19) 0.05(2) 0.003(15) 0.028(16) 0.015(17)
O4S 0.044(13) 0.080(16) 0.061(16) 0.001(13) 0.003(12) 0.043(13)
O5S 0.10(2) 0.068(16) 0.063(18) -0.033(14) 0.005(15) 0.032(15)
O6S 0.079(17) 0.059(16) 0.076(18) 0.008(13) 0.007(14) 0.032(14)
O7S 0.111(6) 0.111(6) 0.111(7) 0.000(2) 0.000(2) 0.056(4)
O8S 0.15(3) 0.15(3) 0.15(3) 0.001(3) 0.001(3) 0.078(14)
O9S 0.02(2) 0.02(2) 0.02(2) 0.000(3) 0.000(3) 0.009(11)
O10S 0.19(2) 0.19(2) 0.19(2) 0.000(3) 0.000(3) 0.097(11)
O11S 0.093(8) 0.093(7) 0.093(8) 0.000(3) -0.0001(14) 0.047(3)
O12S 0.14(4) 0.14(4) 0.14(4) -0.001(3) 0.000(3) 0.070(19)
O14S 0.079(4) 0.079(4) 0.079(5) 0.000 0.000 0.0397(19)
O15S 0.13(10) 0.13(10) 0.13(17) 0.000 0.000 0.07(5)
O26 0.20(5) 0.18(5) 0.18(6) 0.02(3) 0.012(13) 0.09(2)
O28 0.09(3) 0.09(3) 0.09(3) -0.001(3) 0.000(3) 0.046(16)
O29 0.187(6) 0.187(6) 0.188(7) 0.000(2) 0.000(2) 0.094(4)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1 2.244(19) . ?
W1 O3 1.92(2) . ?
W1 O4 1.71(2) . ?
W1 O5 1.955(14) . ?
W1 O6 1.805(17) . ?
W1 O7 2.019(17) . ?
W2 O2 2.266(17) . ?
W2 O3 1.87(2) . ?
W2 O8 1.715(19) . ?
W2 O9 2.007(18) . ?
W2 O10 1.92(2) . ?
W2 O11 1.779(18) . ?
W3 O2 2.247(19) . ?
W3 O10 1.96(2) . ?
W3 O12 2.06(2) . ?
W3 O13 1.925(7) . ?
W3 O14 1.73(2) . ?
W3 O15 1.773(19) . ?
W4 O17 1.61(7) . ?
W4 O30 1.76(4) . ?
W4 O30 1.76(4) 2_655 ?
W4 O30 1.76(4) 3_665 ?
W4 O31 2.50(8) 3_665 ?
W4 O31 2.50(8) 2_655 ?
W4 O31 2.50(8) . ?
W5 Na1 3.524(14) 9_565 ?
W5 O2 2.350(17) . ?
W5 O9 1.888(17) . ?
W5 O12 1.84(2) . ?
W5 O18 1.909(7) . ?
W5 O19 1.71(2) . ?
W5 O20 1.89(2) . ?
W6 O1 2.34(2) . ?
W6 O7 1.843(19) . ?
W6 O7 1.843(19) 6_665 ?
W6 O20 1.93(2) . ?
W6 O20 1.93(2) 6_665 ?
W6 O21 1.71(3) . ?
Gd1 O6 2.347(17) . ?
Gd1 O6 2.347(17) 4_655 ?
Gd1 O11 2.43(2) 4_655 ?
Gd1 O11 2.43(2) . ?
Gd1 O22 2.46(4) . ?
Gd1 O23 2.43(3) . ?
Gd1 O24 2.43(3) . ?
Gd1 O30 2.35(4) . ?
Gd1 O31 2.22(7) . ?
Sb1 O1 1.98(3) . ?
Sb1 O2 1.976(18) 6_665 ?
Sb1 O2 1.976(18) . ?
K1 K1 0.000(13) 4_655 ?
K1 O10 3.07(2) . ?
K1 O10 3.07(2) 4_655 ?
K1 O11 2.32(2) . ?
K1 O11 2.32(2) 4_655 ?
K1 O15 2.407(19) 4_655 ?
K1 O15 2.407(19) . ?
K1 O27 3.09(7) . ?
K1 O30 2.48(4) . ?
P1 O22 1.43(4) 2_655 ?
P1 O22 1.43(4) . ?
P1 O22 1.43(4) 3_665 ?
P1 O31 1.63(8) 3_665 ?
P1 O31 1.63(8) . ?
P1 O31 1.63(8) 2_655 ?
Na1 O8 2.36(2) . ?
Na1 O8 2.36(2) 4_655 ?
Na1 O18 2.63(3) 14_654 ?
Na1 O19 2.87(2) 14_654 ?
Na1 O19 2.87(2) 17_554 ?
Na1 O24 2.34(3) . ?
Na1 O25 2.60(4) . ?
O23 C1 1.29(6) . ?
O23 C1 1.29(6) 4_655 ?
O24 C1 1.18(6) . ?
O24 C1 1.18(6) 4_655 ?
C1 C1 0.00(12) 4_655 ?
C1 C2 1.51(3) . ?
O2S O9S 1.78(6) 9_565 ?
O10S O12S 1.57(8) 14_655 ?
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
O3 W1 O1 85.3(8) . . ?
O3 W1 O5 159.4(9) . . ?
O3 W1 O7 86.1(8) . . ?
O4 W1 O1 168.8(9) . . ?
O4 W1 O3 101.8(9) . . ?
O4 W1 O5 98.2(10) . . ?
O4 W1 O6 103.0(9) . . ?
O4 W1 O7 99.3(9) . . ?
O5 W1 O1 74.2(9) . . ?
O5 W1 O7 85.5(10) . . ?
O6 W1 O1 85.6(8) . . ?
O6 W1 O3 89.3(8) . . ?
O6 W1 O5 91.4(10) . . ?
O6 W1 O7 157.7(8) . . ?
O7 W1 O1 72.3(8) . . ?
O3 W2 O2 85.2(8) . . ?
O3 W2 O9 88.0(8) . . ?
O3 W2 O10 157.8(8) . . ?
O8 W2 O2 165.8(9) . . ?
O8 W2 O3 101.9(10) . . ?
O8 W2 O9 93.7(8) . . ?
O8 W2 O10 98.9(9) . . ?
O8 W2 O11 105.0(9) . . ?
O9 W2 O2 74.1(7) . . ?
O10 W2 O2 72.9(7) . . ?
O10 W2 O9 83.0(8) . . ?
O11 W2 O2 87.1(8) . . ?
O11 W2 O3 90.1(9) . . ?
O11 W2 O9 161.2(8) . . ?
O11 W2 O10 92.0(9) . . ?
O10 W3 O2 72.6(7) . . ?
O10 W3 O12 84.1(8) . . ?
O12 W3 O2 72.7(7) . . ?
O13 W3 O2 85.6(9) . . ?
O13 W3 O10 157.8(10) . . ?
O13 W3 O12 85.5(9) . . ?
O14 W3 O2 167.2(8) . . ?
O14 W3 O10 98.8(10) . . ?
O14 W3 O12 97.4(9) . . ?
O14 W3 O13 102.0(11) . . ?
O14 W3 O15 104.6(10) . . ?
O15 W3 O2 85.5(9) . . ?
O15 W3 O10 92.4(8) . . ?
O15 W3 O12 158.0(9) . . ?
O15 W3 O13 89.9(10) . . ?
O17 W4 O30 103.4(13) . 3_665 ?
O17 W4 O30 103.4(13) . 2_655 ?
O17 W4 O30 103.4(13) . . ?
O17 W4 O31 154.6(17) . 2_655 ?
O17 W4 O31 154.6(17) . 3_665 ?
O17 W4 O31 154.6(17) . . ?
O30 W4 O30 114.8(10) . 2_655 ?
O30 W4 O30 114.8(10) 3_665 2_655 ?
O30 W4 O30 114.8(10) 3_665 . ?
O30 W4 O31 90.0(15) 3_665 . ?
O30 W4 O31 51(2) 2_655 2_655 ?
O30 W4 O31 90.0(15) 3_665 2_655 ?
O30 W4 O31 51(2) . . ?
O30 W4 O31 90.0(15) 2_655 3_665 ?
O30 W4 O31 90.0(15) . 2_655 ?
O30 W4 O31 90.0(15) . 3_665 ?
O30 W4 O31 51(2) 3_665 3_665 ?
O30 W4 O31 90.0(15) 2_655 . ?
O31 W4 O31 44(3) 3_665 2_655 ?
O31 W4 O31 44(3) 3_665 . ?
O31 W4 O31 44(3) 2_655 . ?
O2 W5 Na1 127.7(5) . 9_565 ?
O9 W5 Na1 152.4(6) . 9_565 ?
O9 W5 O2 74.3(7) . . ?
O9 W5 O18 159.4(9) . . ?
O9 W5 O20 91.3(8) . . ?
O12 W5 Na1 82.4(7) . 9_565 ?
O12 W5 O2 74.1(8) . . ?
O12 W5 O9 89.6(9) . . ?
O12 W5 O18 88.0(11) . . ?
O12 W5 O20 160.4(8) . . ?
O18 W5 Na1 47.1(7) . 9_565 ?
O18 W5 O2 85.4(8) . . ?
O19 W5 Na1 53.8(7) . 9_565 ?
O19 W5 O2 170.6(8) . . ?
O19 W5 O9 101.7(8) . . ?
O19 W5 O12 97.5(10) . . ?
O19 W5 O18 98.9(10) . . ?
O19 W5 O20 101.4(9) . . ?
O20 W5 Na1 104.9(6) . 9_565 ?
O20 W5 O2 87.4(7) . . ?
O20 W5 O18 84.3(10) . . ?
O7 W6 O1 73.0(7) . . ?
O7 W6 O1 73.0(7) 6_665 . ?
O7 W6 O7 90.3(12) 6_665 . ?
O7 W6 O20 89.7(9) 6_665 6_665 ?
O7 W6 O20 89.7(9) . . ?
O7 W6 O20 158.7(8) . 6_665 ?
O7 W6 O20 158.7(8) 6_665 . ?
O20 W6 O1 86.6(8) . . ?
O20 W6 O1 86.6(8) 6_665 . ?
O20 W6 O20 82.7(12) 6_665 . ?
O21 W6 O1 168.8(11) . . ?
O21 W6 O7 99.3(9) . 6_665 ?
O21 W6 O7 99.3(9) . . ?
O21 W6 O20 101.8(9) . . ?
O21 W6 O20 101.8(9) . 6_665 ?
O6 Gd1 O6 146.8(9) 4_655 . ?
O6 Gd1 O11 142.0(6) . 4_655 ?
O6 Gd1 O11 142.0(6) 4_655 . ?
O6 Gd1 O11 70.7(6) . . ?
O6 Gd1 O11 70.7(6) 4_655 4_655 ?
O6 Gd1 O22 75.6(5) . . ?
O6 Gd1 O22 75.6(5) 4_655 . ?
O6 Gd1 O23 77.3(5) . . ?
O6 Gd1 O23 77.3(5) 4_655 . ?
O6 Gd1 O24 91.1(5) 4_655 . ?
O6 Gd1 O24 91.1(5) . . ?
O6 Gd1 O30 97.5(5) . . ?
O6 Gd1 O30 97.5(5) 4_655 . ?
O11 Gd1 O11 71.5(9) 4_655 . ?
O11 Gd1 O22 139.6(6) 4_655 . ?
O11 Gd1 O22 139.6(6) . . ?
O11 Gd1 O23 121.9(7) 4_655 . ?
O11 Gd1 O23 121.9(7) . . ?
O11 Gd1 O24 79.3(8) . . ?
O11 Gd1 O24 79.3(8) 4_655 . ?
O23 Gd1 O22 69.5(12) . . ?
O24 Gd1 O22 123.4(12) . . ?
O24 Gd1 O23 53.9(10) . . ?
O30 Gd1 O11 75.6(8) . . ?
O30 Gd1 O11 75.6(8) . 4_655 ?
O30 Gd1 O22 87.6(13) . . ?
O30 Gd1 O23 157.1(12) . . ?
O30 Gd1 O24 149.0(12) . . ?
O31 Gd1 O6 83.5(7) . . ?
O31 Gd1 O6 83.5(7) . 4_655 ?
O31 Gd1 O11 116.1(16) . . ?
O31 Gd1 O23 107(2) . . ?
O31 Gd1 O24 160(2) . . ?
O31 Gd1 O30 51(2) . . ?
O2 Sb1 O1 91.9(7) . . ?
O2 Sb1 O1 91.9(7) 6_665 . ?
O2 Sb1 O2 91.7(10) . 6_665 ?
W2 K1 W3 55.17(7) 4_655 4_655 ?
K1 K1 W2 137(10) 4_655 4_655 ?
K1 K1 W3 155(10) 4_655 4_655 ?
K1 K1 O10 140(10) 4_655 4_655 ?
K1 K1 O10 40(10) 4_655 . ?
K1 K1 O11 52(10) 4_655 . ?
K1 K1 O11 128(10) 4_655 4_655 ?
K1 K1 O15 150(10) 4_655 4_655 ?
K1 K1 O15 30(10) 4_655 . ?
K1 K1 O27 90(10) 4_655 . ?
K1 K1 O30 90(10) 4_655 . ?
O10 K1 W2 106.0(5) . 4_655 ?
O10 K1 W2 32.4(4) 4_655 4_655 ?
O10 K1 W3 123.1(5) . 4_655 ?
O10 K1 W3 32.7(4) 4_655 4_655 ?
O10 K1 O10 100.5(8) 4_655 . ?
O10 K1 O27 53.8(6) 4_655 . ?
O10 K1 O27 53.8(6) . . ?
O11 K1 W2 25.2(5) 4_655 4_655 ?
O11 K1 W2 89.1(6) . 4_655 ?
O11 K1 W3 144.0(6) . 4_655 ?
O11 K1 W3 72.9(5) 4_655 4_655 ?
O11 K1 O10 57.0(6) . . ?
O11 K1 O10 113.2(7) 4_655 . ?
O11 K1 O10 57.0(6) 4_655 4_655 ?
O11 K1 O10 113.2(7) . 4_655 ?
O11 K1 O11 75.3(10) 4_655 . ?
O11 K1 O15 156.2(8) . 4_655 ?
O11 K1 O15 156.2(8) 4_655 . ?
O11 K1 O15 82.0(7) 4_655 4_655 ?
O11 K1 O15 82.0(7) . . ?
O11 K1 O27 101.2(13) . . ?
O11 K1 O27 101.2(13) 4_655 . ?
O11 K1 O30 75.1(9) 4_655 . ?
O11 K1 O30 75.1(9) . . ?
O15 K1 W2 163.3(6) . 4_655 ?
O15 K1 W2 72.6(5) 4_655 4_655 ?
O15 K1 W3 25.3(5) 4_655 4_655 ?
O15 K1 W3 130.9(7) . 4_655 ?
O15 K1 O10 57.4(6) . . ?
O15 K1 O10 57.4(6) 4_655 4_655 ?
O15 K1 O10 142.0(8) 4_655 . ?
O15 K1 O10 142.0(8) . 4_655 ?
O15 K1 O15 119.3(11) . 4_655 ?
O15 K1 O27 89.9(9) . . ?
O15 K1 O27 90.0(9) 4_655 . ?
O15 K1 O30 92.4(8) . . ?
O15 K1 O30 92.4(8) 4_655 . ?
O27 K1 W2 77.9(10) . 4_655 ?
O27 K1 W3 69.4(4) . 4_655 ?
O30 K1 W2 98.9(7) . 4_655 ?
O30 K1 W3 111.8(3) . 4_655 ?
O30 K1 O10 124.6(5) . . ?
O30 K1 O10 124.6(5) . 4_655 ?
O30 K1 O27 175.3(18) . . ?
O22 P1 O22 117.2(10) 2_655 . ?
O22 P1 O22 117.2(10) 3_665 2_655 ?
O22 P1 O22 117.2(10) 3_665 . ?
O22 P1 O31 59(3) 3_665 3_665 ?
O22 P1 O31 59(3) 2_655 2_655 ?
O22 P1 O31 116.9(17) 3_665 2_655 ?
O22 P1 O31 116.9(17) . 2_655 ?
O22 P1 O31 116.9(17) 2_655 3_665 ?
O22 P1 O31 116.9(17) . 3_665 ?
O31 P1 O31 70(4) 3_665 2_655 ?
O31 P1 O31 70(4) 3_665 . ?
O31 P1 O31 70(4) . 2_655 ?
W5 Na1 W5 63.5(3) 14_654 17_554 ?
O8 Na1 W5 156.8(7) 4_655 14_654 ?
O8 Na1 W5 156.8(7) . 17_554 ?
O8 Na1 W5 97.8(5) . 14_654 ?
O8 Na1 W5 97.8(5) 4_655 17_554 ?
O8 Na1 O8 96.2(12) . 4_655 ?
O8 Na1 O18 126.5(7) 4_655 14_654 ?
O8 Na1 O18 126.5(7) . 14_654 ?
O8 Na1 O19 76.9(7) 4_655 17_554 ?
O8 Na1 O19 173.0(9) 4_655 14_654 ?
O8 Na1 O19 173.0(9) . 17_554 ?
O8 Na1 O19 76.9(7) . 14_654 ?
O8 Na1 O25 83.2(9) . . ?
O8 Na1 O25 83.2(9) 4_655 . ?
O18 Na1 W5 32.15(17) 14_654 17_554 ?
O18 Na1 W5 32.14(17) 14_654 14_654 ?
O18 Na1 O19 60.0(6) 14_654 14_654 ?
O18 Na1 O19 60.0(6) 14_654 17_554 ?
O19 Na1 W5 28.8(4) 14_654 14_654 ?
O19 Na1 W5 89.2(6) 17_554 14_654 ?
O19 Na1 W5 28.8(4) 17_554 17_554 ?
O19 Na1 W5 89.2(6) 14_654 17_554 ?
O19 Na1 O19 109.9(10) 14_654 17_554 ?
O24 Na1 W5 109.8(8) . 17_554 ?
O24 Na1 W5 109.8(8) . 14_654 ?
O24 Na1 O8 88.9(8) . 4_655 ?
O24 Na1 O8 88.9(8) . . ?
O24 Na1 O18 118.7(12) . 14_654 ?
O24 Na1 O19 89.6(7) . 14_654 ?
O24 Na1 O19 89.6(7) . 17_554 ?
O24 Na1 O25 168.0(14) . . ?
O25 Na1 W5 80.2(8) . 17_554 ?
O25 Na1 W5 80.2(8) . 14_654 ?
O25 Na1 O18 73.3(12) . 14_654 ?
O25 Na1 O19 97.3(8) . 14_654 ?
O25 Na1 O19 97.3(8) . 17_554 ?
W1 O1 W1 95.3(11) . 6_665 ?
W1 O1 W6 94.0(8) . . ?
W1 O1 W6 94.0(8) 6_665 . ?
Sb1 O1 W1 113.9(8) . 6_665 ?
Sb1 O1 W1 113.9(8) . . ?
Sb1 O1 W6 137.0(13) . . ?
W2 O2 W5 93.0(6) . . ?
W3 O2 W2 95.2(7) . . ?
W3 O2 W5 94.1(7) . . ?
Sb1 O2 W2 114.8(8) . . ?
Sb1 O2 W3 115.1(8) . . ?
Sb1 O2 W5 136.1(9) . . ?
W2 O3 W1 149.5(12) . . ?
W1 O5 W1 116.0(13) . 6_665 ?
W1 O6 Gd1 141.3(9) . . ?
W6 O7 W1 120.6(9) . . ?
W2 O8 Na1 136.7(12) . . ?
W5 O9 W2 118.5(9) . . ?
W2 O10 W3 118.7(10) . . ?
W2 O10 K1 88.4(7) . . ?
W2 O10 K1 88.4(7) . 4_655 ?
W3 O10 K1 89.1(7) . . ?
W3 O10 K1 89.1(7) . 4_655 ?
K1 O10 K1 0.00(19) 4_655 . ?
W2 O11 Gd1 143.0(10) . . ?
W2 O11 K1 121.1(10) . . ?
W2 O11 K1 121.1(10) . 4_655 ?
K1 O11 Gd1 91.7(7) 4_655 . ?
K1 O11 Gd1 91.7(7) . . ?
K1 O11 K1 0.0(6) 4_655 . ?
W5 O12 W3 119.1(10) . . ?
W3 O13 W3 148.4(15) . 6_665 ?
W3 O15 K1 119.1(10) . 4_655 ?
W3 O15 K1 119.1(10) . . ?
K1 O15 K1 0.0(6) 4_655 . ?
W5 O18 W5 152.8(16) . 6_665 ?
W5 O18 Na1 100.8(7) . 9_565 ?
W5 O18 Na1 100.8(7) 6_665 9_565 ?
W5 O19 Na1 97.4(9) . 9_565 ?
W5 O20 W6 153.3(12) . . ?
P1 O22 Gd1 130(2) . . ?
C1 O23 Gd1 89(3) 4_655 . ?
C1 O23 Gd1 89(3) . . ?
C1 O23 C1 0(7) 4_655 . ?
Na1 O24 Gd1 138.1(15) . . ?
C1 O24 Gd1 91(2) . . ?
C1 O24 Gd1 91(2) 4_655 . ?
C1 O24 Na1 131(3) 4_655 . ?
C1 O24 Na1 131(3) . . ?
C1 O24 C1 0(5) 4_655 . ?
K1 O27 K1 0.0(6) 4_655 . ?
W4 O30 Gd1 146(2) . . ?
W4 O30 K1 125(2) . 4_655 ?
W4 O30 K1 125(2) . . ?
Gd1 O30 K1 89.8(12) . . ?
Gd1 O30 K1 89.8(12) . 4_655 ?
K1 O30 K1 0.0(4) 4_655 . ?
O23 C1 C2 114(5) . . ?
O24 C1 O23 126(4) . . ?
O24 C1 C2 120(5) . . ?
C1 C1 O23 0(10) 4_655 . ?
C1 C1 O24 0(10) 4_655 . ?
C1 C1 C2 0(10) 4_655 . ?
C1 C2 C1 0(4) 4_655 . ?
Gd1 O31 W4 113(3) . . ?
P1 O31 W4 113(4) . . ?
P1 O31 Gd1 134(4) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Gd1 O23 C1 O24 0.00(3) . . . . ?
Gd1 O23 C1 C1 0(100) . . . 4_655 ?
Gd1 O23 C1 C2 180.001(9) . . . . ?
Gd1 O24 C1 O23 0.00(2) . . . . ?
Gd1 O24 C1 C1 0(18) . . . 4_655 ?
Gd1 O24 C1 C2 179.999(10) . . . . ?
Na1 W5 O9 W2 148.8(8) 9_565 . . . ?
Na1 W5 O12 W3 133.7(11) 9_565 . . . ?
Na1 W5 O20 W6 -74(2) 9_565 . . . ?
Na1 O24 C1 O23 180.00(2) . . . . ?
Na1 O24 C1 C1 0(100) . . . 4_655 ?
Na1 O24 C1 C2 0.00(2) . . . . ?
O1 W1 O6 Gd1 -135.3(16) . . . . ?
O1 W6 O7 W1 0.0(10) . . . . ?
O2 W2 O3 W1 -66(2) . . . . ?
O2 W2 O8 Na1 179(2) . . . . ?
O2 W2 O11 Gd1 125.3(16) . . . . ?
O2 W2 O11 K1 -85.7(10) . . . 4_655 ?
O2 W2 O11 K1 -85.7(10) . . . . ?
O2 W3 O15 K1 86.8(12) . . . 4_655 ?
O2 W3 O15 K1 86.8(12) . . . . ?
O2 W5 O9 W2 2.6(9) . . . . ?
O2 W5 O12 W3 0.9(10) . . . . ?
O2 W5 O20 W6 54(2) . . . . ?
O3 W1 O6 Gd1 -49.9(16) . . . . ?
O3 W2 O8 Na1 -61.6(18) . . . . ?
O3 W2 O11 Gd1 40.1(16) . . . . ?
O3 W2 O11 K1 -170.9(11) . . . 4_655 ?
O3 W2 O11 K1 -170.9(11) . . . . ?
O4 W1 O6 Gd1 52.0(17) . . . . ?
O5 W1 O6 Gd1 150.7(17) . . . . ?
O7 W1 O6 Gd1 -127.8(19) . . . . ?
O7 W6 O7 W1 -72.1(14) 6_665 . . . ?
O8 W2 O3 W1 126(2) . . . . ?
O8 W2 O11 Gd1 -62.2(18) . . . . ?
O8 W2 O11 K1 86.7(13) . . . 4_655 ?
O8 W2 O11 K1 86.7(13) . . . . ?
O9 W2 O3 W1 -141(2) . . . . ?
O9 W2 O8 Na1 -150.3(17) . . . . ?
O9 W2 O11 Gd1 124(2) . . . . ?
O9 W2 O11 K1 -87(3) . . . . ?
O9 W2 O11 K1 -87(3) . . . 4_655 ?
O9 W5 O12 W3 -72.8(12) . . . . ?
O9 W5 O19 Na1 -165.9(8) . . . 9_565 ?
O9 W5 O20 W6 128(2) . . . . ?
O10 W2 O3 W1 -75(3) . . . . ?
O10 W2 O8 Na1 126.2(17) . . . . ?
O10 W2 O11 Gd1 -162.0(16) . . . . ?
O10 W2 O11 K1 -13.0(11) . . . 4_655 ?
O10 W2 O11 K1 -13.0(11) . . . . ?
O10 W3 O15 K1 14.4(12) . . . 4_655 ?
O10 W3 O15 K1 14.4(12) . . . . ?
O11 W2 O3 W1 21(2) . . . . ?
O11 W2 O8 Na1 31.7(19) . . . . ?
O12 W3 O15 K1 95(2) . . . . ?
O12 W3 O15 K1 95(2) . . . 4_655 ?
O12 W5 O9 W2 76.2(11) . . . . ?
O12 W5 O19 Na1 -74.8(9) . . . 9_565 ?
O12 W5 O20 W6 36(4) . . . . ?
O13 W3 O15 K1 172.4(13) . . . 4_655 ?
O13 W3 O15 K1 172.4(13) . . . . ?
O14 W3 O15 K1 -85.3(13) . . . 4_655 ?
O14 W3 O15 K1 -85.3(13) . . . . ?
O17 W4 O30 Gd1 180.000(15) . . . . ?
O17 W4 O30 K1 0.000(7) . . . . ?
O17 W4 O30 K1 0.000(7) . . . 4_655 ?
O18 W5 O9 W2 -7(4) . . . . ?
O18 W5 O12 W3 86.8(13) . . . . ?
O18 W5 O19 Na1 14.3(11) . . . 9_565 ?
O18 W5 O20 W6 -32(2) . . . . ?
O19 W5 O9 W2 173.8(11) . . . . ?
O19 W5 O12 W3 -174.6(11) . . . . ?
O19 W5 O20 W6 -129(2) . . . . ?
O20 W5 O9 W2 -84.3(11) . . . . ?
O20 W5 O12 W3 20(4) . . . . ?
O20 W5 O19 Na1 100.3(9) . . . 9_565 ?
O20 W6 O7 W1 86.6(12) . . . . ?
O20 W6 O7 W1 18(3) 6_665 . . . ?
O21 W6 O7 W1 -171.6(12) . . . . ?
O22 P1 O22 Gd1 106(3) 2_655 . . . ?
O22 P1 O22 Gd1 -106(3) 3_665 . . . ?
O23 C1 C2 C1 0(100) . . . 4_655 ?
O24 C1 C2 C1 0(100) . . . 4_655 ?
O30 W4 O30 Gd1 -68.2(19) 2_655 . . . ?
O30 W4 O30 Gd1 68.2(19) 3_665 . . . ?
O30 W4 O30 K1 111.8(19) 2_655 . . . ?
O30 W4 O30 K1 111.8(19) 2_655 . . 4_655 ?
O30 W4 O30 K1 -111.8(18) 3_665 . . 4_655 ?
O30 W4 O30 K1 -111.8(18) 3_665 . . . ?
C1 O23 C1 O24 0(100) 4_655 . . . ?
C1 O23 C1 C2 0(100) 4_655 . . . ?
C1 O24 C1 O23 0(100) 4_655 . . . ?
C1 O24 C1 C2 0(100) 4_655 . . . ?
O31 W4 O30 Gd1 -21.8(14) 2_655 . . . ?
O31 W4 O30 Gd1 0.000(11) . . . . ?
O31 W4 O30 Gd1 21.8(14) 3_665 . . . ?
O31 W4 O30 K1 -158.2(14) 3_665 . . 4_655 ?
O31 W4 O30 K1 158.2(14) 2_655 . . 4_655 ?
O31 W4 O30 K1 180.000(12) . . . 4_655 ?
O31 W4 O30 K1 180.000(12) . . . . ?
O31 W4 O30 K1 158.2(14) 2_655 . . . ?
O31 W4 O30 K1 -158.2(14) 3_665 . . . ?
O31 P1 O31 W4 -37.5(11) 3_665 . . . ?
O31 P1 O31 W4 37.5(12) 2_655 . . . ?
O31 P1 O31 Gd1 142.5(11) 3_665 . . . ?
O31 P1 O31 Gd1 -142.5(11) 2_655 . . . ?
_shelx_res_file
;
TITL
elta2431_gd.res
created by SHELXL-2018/3 at 03:46:44 on 23-May-2022
CELL 0.71073 30.6714 30.6714 14.4221 90 90 120
ZERR 3 0.0012 0.0012 0.0008 0 0 0
LATT -3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM +Y-X,+Y,+Z
SYMM +X,+X-Y,+Z
SYMM -Y,-X,+Z
SFAC C Gd K Na O P Sb W H
UNIT 18 9 9 63 441 3 9 84 240
EQIV $1 1+Y-X,+Y,+Z
EQIV $2 +X,+X-Y,+Z
EQIV $3 1+Y-X,1-X,+Z
EQIV $4 1-Y,1-X,+Z
EQIV $5 1-Y,+X-Y,+Z
DFIX 1.5 C2 C1
ISOR 0.05 0.1 O30
ISOR 0.01 0.02 O26 O1S O2S O4S O9 O12
ISOR 0.001 0.002 O14S
ISOR 0.01 0.02 O4 O21 O19 O20
ISOR 0.001 0.002 O19
ISOR 0.01 0.02 O24 O22 O5S O21
EADP C2 C1
ISOR 0.01 0.02 Na1 O23 O13 O6S
ISOR 0.01 0.02 O18
ISOR O4
ISOR 0.001 0.002 O21 O2 O4 O3 O10 O7S
ISOR 0.01 0.02 O11
ISOR W5
ISOR 0.01 0.02 W1
ISOR O6
ISOR 0.01 0.02 O5
ISOR 0.01 0.02 O1
EADP O1 O6
ISOR 0.01 0.02 O15
ISOR 0.001 0.002 O28 O10S O12S O8S O29 O9S
ISOR 0.001 0.002 O31 O22
ISOR 0.001 0.002 O11S
EADP O17 O30
L.S. 3
PLAN 37
SIZE 0.1 0.133 0.15
CONF
FREE W4 K1_$2
FREE W4 K1_$3
FREE W4 K1_$4
FREE W4 K1_$5
FREE W4 K1
FREE W4 K1_$1
FREE Gd1 C1
FREE Gd1 C1_$1
FREE Gd1 K1
FREE Gd1 K1_$1
FREE O29 O28_$4
FREE O29 O28
FREE W2 K1_$1
FREE W2 K1
FREE W3 K1_$1
FREE W3 K1
MORE -1
fmap 2
acta
SHEL 999 0.83
OMIT -1 1 -2
OMIT 0 1 2
OMIT -24 42 6
REM
REM
REM
WGHT 0.051400
FVAR 0.03203
W1 8 0.622915 0.485190 0.523313 11.00000 0.02042 0.02065 =
0.03602 0.00640 0.00291 0.01215
W2 8 0.686404 0.542772 0.742192 11.00000 0.01506 0.01651 =
0.04451 0.00138 0.00043 0.00684
W3 8 0.635896 0.484865 0.942008 11.00000 0.02446 0.02631 =
0.03503 -0.00393 -0.00328 0.00910
W4 8 0.666667 0.333333 0.752436 10.16667 0.02593 0.02593 =
0.03424 0.00000 0.00000 0.01296
W5 8 0.581895 0.539086 0.820841 11.00000 0.01863 0.01739 =
0.04890 -0.00581 0.00068 0.00910
W6 8 0.517817 0.482183 0.597907 10.50000 0.02332 0.02332 =
0.04429 0.00092 -0.00092 0.01782
GD1 2 0.728626 0.457252 0.603857 10.50000 0.01326 0.01288 =
0.04684 0.00424 0.00212 0.00644
SB1 7 0.584031 0.415969 0.733096 10.50000 0.01354 0.01354 =
0.03302 0.00030 -0.00030 0.00759
K1 3 0.733520 0.467040 0.839285 10.50000 0.03326 0.05743 =
0.03038 -0.00539 -0.00270 0.02871
P1 6 0.666667 0.333333 0.511298 10.16667 0.02697 0.02697 =
0.06532 0.00000 0.00000 0.01349
NA1 4 0.812339 0.624678 0.624513 10.50000 0.02066 0.02172 =
0.05009 0.00975 0.00487 0.01086
O1 5 0.561306 0.438694 0.624387 10.50000 0.01322 0.01322 =
0.04323 -0.00387 0.00387 0.00711
O2 5 0.610492 0.481933 0.794857 11.00000 0.01873 0.01948 =
0.01958 0.00037 -0.00002 0.00955
O3 5 0.654773 0.530039 0.626157 11.00000 0.03246 0.03234 =
0.03293 0.00028 0.00038 0.01650
O4 5 0.660473 0.519442 0.432839 11.00000 0.03900 0.03880 =
0.03819 -0.00034 0.00136 0.01934
O5 5 0.571506 0.428494 0.452156 10.50000 0.02531 0.02531 =
0.02893 0.00039 -0.00039 0.01168
O6 5 0.650896 0.448438 0.560324 11.00000 0.01322 0.01322 =
0.04323 -0.00387 0.00387 0.00711
O7 5 0.574032 0.511143 0.523040 11.00000 0.03810 0.03066 =
0.02867 0.00648 0.00807 0.02784
O8 5 0.741580 0.597776 0.721971 11.00000 0.03168 0.01688 =
0.06222 0.02241 0.01954 0.00800
O9 5 0.648763 0.578123 0.778107 11.00000 0.02086 0.01760 =
0.03074 -0.00696 0.00774 0.00152
O10 5 0.692282 0.538681 0.873793 11.00000 0.02990 0.02980 =
0.03014 -0.00036 0.00018 0.01497
O11 5 0.700925 0.494207 0.722181 11.00000 0.02192 0.03427 =
0.03596 0.00300 0.00135 0.01610
O12 5 0.605765 0.531525 0.933237 11.00000 0.05265 0.02930 =
0.02067 -0.01056 0.00483 0.01206
O13 5 0.567950 0.432050 0.965320 10.50000 0.02191 0.02191 =
0.02920 0.00382 -0.00382 0.01217
O14 5 0.659903 0.501269 1.053094 11.00000 0.03565 0.05631 =
0.03490 -0.01440 -0.01601 0.03428
O15 5 0.651917 0.439313 0.906345 11.00000 0.01752 0.03848 =
0.06110 0.01149 0.00932 0.02341
O17 5 0.666667 0.333333 0.863862 10.16667 0.05454 0.05454 =
0.08710 0.00000 0.00000 0.02727
O18 5 0.518969 0.481031 0.850648 10.50000 0.02280 0.02280 =
0.03684 -0.00865 0.00865 0.01306
O19 5 0.568351 0.584686 0.853973 11.00000 0.03566 0.03563 =
0.03607 -0.00023 0.00024 0.01829
O20 5 0.557038 0.526023 0.697939 11.00000 0.03527 0.03501 =
0.03495 0.00352 0.01303 0.02191
O21 5 0.487709 0.512291 0.556210 10.50000 0.03099 0.03099 =
0.03169 0.00088 -0.00088 0.01652
PART 1
O22 5 0.693150 0.386300 0.494512 10.38022 0.03193 0.03187 =
0.03199 0.00003 0.00001 0.01593
PART 0
O23 5 0.743863 0.487727 0.444699 10.50000 0.03748 0.04413 =
0.04525 0.00544 0.00272 0.02206
O24 5 0.772501 0.545001 0.555356 10.50000 0.02378 0.02543 =
0.03188 0.00046 0.00023 0.01271
O25 5 0.851355 0.702710 0.733576 10.50000 0.05029 0.06283 =
0.09514 0.01038 0.00519 0.03142
O27 5 0.779665 0.559331 0.969192 10.50000 0.15218 0.51582 =
0.05579 -0.09477 -0.04738 0.25791
O30 5 0.698892 0.397783 0.724229 10.50000 0.05454 0.05454 =
0.08710 0.00000 0.00000 0.02727
C1 1 0.766509 0.533018 0.476470 10.50000 0.03593 0.03679 =
0.07883 0.04186 0.02093 0.01839
C2 1 0.786567 0.573134 0.402092 10.50000 0.03593 0.03679 =
0.07883 0.04186 0.02093 0.01839
PART 2
O31 5 0.686821 0.373643 0.596124 0.16634 0.01952 0.01950 =
0.01953 0.00004 0.00002 0.00975
PART 0
O1S 5 0.648441 0.620136 0.537874 11.00000 0.05628 0.03777 =
0.15661 0.00163 0.01455 0.02454
O2S 5 0.655360 0.663327 0.695027 11.00000 0.04449 0.06564 =
0.11981 -0.01055 0.03739 0.01945
O3S 5 0.734734 0.685802 0.733718 11.00000 0.08736 0.06350 =
0.05358 0.00266 0.02760 0.01513
O4S 5 0.727717 0.717471 0.869678 11.00000 0.04406 0.08004 =
0.06057 0.00091 0.00331 0.04280
O5S 5 0.721698 0.640026 0.952515 11.00000 0.10377 0.06821 =
0.06316 -0.03284 0.00470 0.03194
O6S 5 0.724433 0.596213 1.138016 11.00000 0.07934 0.05926 =
0.07612 0.00774 0.00707 0.03239
O7S 5 0.635859 0.364141 1.001986 10.50000 0.11095 0.11095 =
0.11124 -0.00016 0.00016 0.05573
O8S 5 0.683167 0.603732 0.337630 0.88828 0.15460 0.15478 =
0.15472 0.00085 0.00059 0.07759
O9S 5 0.616122 0.617601 0.428108 0.28217 0.01784 0.01772 =
0.01760 0.00026 0.00012 0.00924
O10S 5 0.792915 0.710900 0.882528 11.00000 0.19236 0.19300 =
0.19303 0.00000 -0.00034 0.09660
O11S 5 0.752640 0.505280 1.136823 0.31307 0.09305 0.09324 =
0.09297 -0.00015 -0.00007 0.04662
O12S 5 0.612251 0.509015 0.220215 0.57699 0.13961 0.13993 =
0.13976 -0.00066 0.00044 0.06964
O14S 5 0.666667 0.333333 1.088986 0.05714 0.07947 0.07947 =
0.07947 0.00000 0.00000 0.03974
O15S 5 0.666667 0.333333 0.222174 0.10357 0.13145 0.13145 =
0.13446 0.00000 0.00000 0.06573
O26 5 0.703964 0.407929 1.063350 0.36574 0.19914 0.18417 =
0.18220 0.02358 0.01179 0.09209
O28 5 0.665553 0.429865 0.325529 0.47251 0.09110 0.09136 =
0.09106 -0.00062 -0.00018 0.04555
O29 5 0.619895 0.380105 0.406410 10.50000 0.18744 0.18744 =
0.18796 -0.00015 0.00015 0.09401
HKLF 4
REM
REM wR2 = 0.0909, GooF = S = 0.975, Restrained GooF = 0.961 for all data
REM R1 = 0.0426 for 3911 Fo > 4sig(Fo) and 0.0569 for all 5006 data
REM 410 parameters refined using 236 restraints
END
WGHT 0.0513 0.0000
REM Highest difference peak 1.494, deepest hole -2.065, 1-sigma level 0.305
Q1 1 0.6665 0.5413 0.6555 11.00000 0.05 1.49
Q2 1 0.6946 0.3473 0.5972 10.50000 0.05 1.42
Q3 1 0.7197 0.4394 0.8266 10.50000 0.05 1.40
Q4 1 0.6626 0.5812 0.2990 11.00000 0.05 1.39
Q5 1 0.5897 0.4103 0.8366 10.50000 0.05 1.37
Q6 1 0.6127 0.4774 0.2338 11.00000 0.05 1.34
Q7 1 0.5002 0.4998 0.8257 10.50000 0.05 1.33
Q8 1 0.5184 0.3956 0.6106 11.00000 0.05 1.32
Q9 1 0.6630 0.5406 0.9046 11.00000 0.05 1.31
Q10 1 0.7653 0.5306 0.9445 10.50000 0.05 1.31
Q11 1 0.8660 0.7319 0.9728 10.50000 0.05 1.25
Q12 1 0.6377 0.2755 0.7475 10.50000 0.05 1.24
Q13 1 0.8387 0.6775 0.9798 10.50000 0.05 1.23
Q14 1 0.6667 0.3333 0.2893 10.16667 0.05 1.22
Q15 1 0.5062 0.4938 0.3941 10.50000 0.05 1.21
Q16 1 0.5703 0.4297 0.5177 10.50000 0.05 1.20
Q17 1 0.6667 0.3333 0.4327 10.16667 0.05 1.19
Q18 1 0.5492 0.4981 0.6810 11.00000 0.05 1.19
Q19 1 0.6168 0.4829 0.8408 11.00000 0.05 1.17
Q20 1 0.6398 0.4812 0.4297 11.00000 0.05 1.16
Q21 1 0.6843 0.3687 0.5457 10.50000 0.05 1.14
Q22 1 0.6788 0.3212 0.2725 10.50000 0.05 1.14
Q23 1 0.5703 0.4297 0.1410 10.50000 0.05 1.14
Q24 1 0.6082 0.3918 0.1700 10.50000 0.05 1.14
Q25 1 0.6285 0.3715 0.5105 10.50000 0.05 1.14
Q26 1 0.5169 0.4831 0.4941 10.50000 0.05 1.13
Q27 1 0.7632 0.4855 0.5222 11.00000 0.05 1.11
Q28 1 0.8066 0.6132 0.5616 10.50000 0.05 1.11
Q29 1 0.7058 0.4831 0.6566 11.00000 0.05 1.10
Q30 1 0.7335 0.4670 0.8869 10.50000 0.05 1.09
Q31 1 0.7105 0.4210 0.7635 10.50000 0.05 1.09
Q32 1 0.5432 0.4568 0.5909 10.50000 0.05 1.08
Q33 1 0.6227 0.4989 0.9503 11.00000 0.05 1.08
Q34 1 0.7105 0.4210 0.3609 10.50000 0.05 1.07
Q35 1 0.5877 0.4123 0.6981 10.50000 0.05 1.07
Q36 1 0.5969 0.5571 0.9197 11.00000 0.05 1.06
Q37 1 0.5401 0.4599 0.6697 10.50000 0.05 1.06
;
_shelx_res_checksum 36999
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TITL
CELL 0.71073 30.6714 30.6714 14.4221 90.000 90.000 120.000
ZERR 1.00 0.0012 0.0012 0.0008 0.000 0.000 0.000
SPGR R 3 m
SFAC W O GD K NA SB P
UNIT 30 100 1 24 3 1 1
HKLF 4
END
;
_shelx_hkl_checksum 8997
_olex2_submission_special_instructions 'No special instructions were received'
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_mo_emas2320_r3m
_database_code_depnum_ccdc_archive 'CCDC 2167231'
loop_
_audit_author_name
_audit_author_address
'Elias Tanuhadi'
;University of Vienna
Austria
;
_audit_update_record
;
2022-06-05 deposited with the CCDC. 2022-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_mo_emas2320_r3m
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_mo_emas2320_r3m_2
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O2S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_mo_emas2320_r3m_3
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O4S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_mo_emas2320_r3m_4
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O5S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_mo_emas2320_r3m_5
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O6S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_mo_emas2320_r3m_6
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O7S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_mo_emas2320_r3m_7
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O8S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_mo_emas2320_r3m_8
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O27 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_mo_emas2320_r3m_9
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O28 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT342_mo_emas2320_r3m
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.06 Ang.
RESPONSE: Unstable C-C bond (disordered) in acetate ligand should not be used to assess bond lengths accuracy.
;
# Added during the CSD deposition process: Sunday 05 June 2022 07:55 PM
# end Validation Reply Form
_audit_creation_date 2022-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety
'C6 K3 Na3 O114.998 P1 Sb3 W27.999 Y3, 46.799(O)'
_chemical_formula_sum 'C6 H82 K3 Na21 O148 P Sb3 W28 Y3'
_chemical_formula_weight 8933.37
_chemical_absolute_configuration ?
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Sb Sb -0.5866 1.5461 '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'
Y Y -2.7962 3.5667 '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'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system trigonal
_space_group_IT_number 160
_space_group_name_H-M_alt 'R 3 m'
_space_group_name_Hall 'R 3 -2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
_cell_length_a 30.6654(7)
_cell_length_b 30.6654(7)
_cell_length_c 14.5899(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 11881.8(6)
_cell_formula_units_Z 3
_cell_measurement_reflns_used 9423
_cell_measurement_temperature 100.00
_cell_measurement_theta_max 32.535
_cell_measurement_theta_min 2.302
_shelx_estimated_absorpt_T_max 0.096
_shelx_estimated_absorpt_T_min 0.096
_exptl_absorpt_coefficient_mu 22.080
_exptl_absorpt_correction_T_max 0.6056
_exptl_absorpt_correction_T_min 0.3611
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1164 before and 0.0541 after correction.
The Ratio of minimum to maximum transmission is 0.5963.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour yellow
_exptl_crystal_colour_primary yellow
_exptl_crystal_density_diffrn 3.746
_exptl_crystal_density_meas ?
_exptl_crystal_density_method ?
_exptl_crystal_description block
_exptl_crystal_F_000 11841
_exptl_crystal_recrystallization_method
'evaporation fromm aqueous buffer solution'
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.2
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0774
_diffrn_reflns_av_unetI/netI 0.0440
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max 37
_diffrn_reflns_limit_h_min -37
_diffrn_reflns_limit_k_max 37
_diffrn_reflns_limit_k_min -37
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -18
_diffrn_reflns_number 32142
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full 25.242
_diffrn_reflns_theta_max 26.011
_diffrn_reflns_theta_min 2.074
_diffrn_ambient_temperature 100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type 'Bruker APEX-II CCD'
_diffrn_measurement_method '\f and \w scans'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type MoK\a
_diffrn_radiation_wavelength 0.71073
_diffrn_source
;
sealed X-ray tube
;
_diffrn_source_current 1.0
_diffrn_source_power 0.05
_diffrn_source_type 'Incoatec IuS'
_diffrn_source_voltage 50.0
_diffrn_standards_number 0
_reflns_Friedel_coverage 0.987
_reflns_Friedel_fraction_full 0.992
_reflns_Friedel_fraction_max 0.993
_reflns_number_gt 5309
_reflns_number_total 5482
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
Structure factors included contributions from the .fab file.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement 'SAINT V8.40B (?, 2016)'
_computing_data_collection ?
_computing_data_reduction 'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'SHELXS (Sheldrick, 2008)'
_refine_diff_density_max 1.955
_refine_diff_density_min -1.152
_refine_diff_density_rms 0.209
_refine_ls_abs_structure_details
;
Flack x determined using 2505 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack 0.031(19)
_refine_ls_extinction_coef .
_refine_ls_extinction_method none
_refine_ls_goodness_of_fit_ref 1.055
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 361
_refine_ls_number_reflns 5482
_refine_ls_number_restraints 97
_refine_ls_R_factor_all 0.0415
_refine_ls_R_factor_gt 0.0401
_refine_ls_restrained_S_all 1.052
_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^)+(0.0674P)^2^+349.1459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1048
_refine_ls_wR_factor_ref 0.1058
_refine_special_details
;1. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8S) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O21) \\sim Ueq, Uanis(O20) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O20) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O1S) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(W4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O3S) \\sim Ueq, Uanis(O4S)
\\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O6S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2. Others
Fixed Sof: O21(0.3) O22(0.2) O20(0.2) O24(0.3) O3S(0.8),SQUEEZE
;
_olex2_refinement_description
;
1. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O8S) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O21) \\sim Ueq, Uanis(O20) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(O20) \\sim Ueq, Uanis(O21) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O1S) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(W4) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na1) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(O3S) \\sim Ueq, Uanis(O4S)
\\sim Ueq, Uanis(O22) \\sim Ueq: with sigma of 0.01 and sigma for terminal
atoms of 0.02
Uanis(O3) \\sim Ueq, Uanis(O6S) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
2. Others
Fixed Sof: O21(0.3) O22(0.2) O20(0.2) O24(0.3) O3S(0.8)
;
_atom_sites_solution_hydrogens .
_atom_sites_solution_primary direct
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.48477(4) 0.63649(4) -0.03864(7) 0.0285(2) Uani 1 1 d . . . . .
W2 W 0.53889(3) 0.58222(3) 0.08182(7) 0.0271(2) Uani 1 1 d . . . . .
W3 W 0.48193(2) 0.51807(2) 0.30315(10) 0.0274(3) Uani 1 2 d S T P . .
W4 W 0.48475(3) 0.62356(3) 0.37701(6) 0.0230(2) Uani 1 1 d . U . . .
W5 W 0.54285(3) 0.68679(3) 0.16029(7) 0.0253(2) Uani 1 1 d . . . . .
W6 W 0.333333 0.666667 0.15277(16) 0.0262(5) Uani 1 6 d S T P . .
Sb1 Sb 0.41548(3) 0.58452(3) 0.16844(14) 0.0187(4) Uani 1 2 d S T P . .
Y1 Y 0.45756(10) 0.72878(5) 0.2980(2) 0.0233(6) Uani 1 2 d S T P . .
K1 K 0.4701(3) 0.73503(14) 0.0640(5) 0.0312(16) Uani 1 2 d S T P . .
P1 P 0.333333 0.666667 0.3867(12) 0.031(3) Uani 1 6 d S T P . .
Na1 Na 0.6246(5) 0.8123(2) 0.2781(11) 0.036(3) Uani 1 2 d S TU P . .
O1 O 0.4385(4) 0.5615(4) 0.2737(17) 0.024(5) Uani 1 2 d S T P . .
O2 O 0.4819(6) 0.6109(5) 0.1085(11) 0.021(3) Uani 1 1 d . . . . .
O3 O 0.4808(4) 0.5192(4) 0.0486(14) 0.022(4) Uani 1 2 d S TU P . .
O4 O 0.5840(7) 0.5676(6) 0.0484(14) 0.040(4) Uani 1 1 d . . . . .
O5 O 0.5786(6) 0.6487(7) 0.1246(12) 0.032(4) Uani 1 1 d . . . . .
O6 O 0.5304(7) 0.6077(7) -0.0339(13) 0.037(4) Uani 1 1 d . . . . .
O7 O 0.5271(6) 0.5593(7) 0.2041(13) 0.036(4) Uani 1 1 d . . . . .
O8 O 0.5120(5) 0.4880(5) 0.343(2) 0.044(6) Uani 1 2 d S T P . .
O9 O 0.5129(6) 0.5752(7) 0.3804(13) 0.034(4) Uani 1 1 d . . . . .
O10 O 0.4291(4) 0.5709(4) 0.4449(14) 0.025(5) Uani 1 2 d S T P . .
O11 O 0.5205(6) 0.6603(7) 0.4662(12) 0.034(4) Uani 1 1 d . . . . .
O12 O 0.5305(6) 0.6545(7) 0.2766(13) 0.036(4) Uani 1 1 d . . . . .
O13 O 0.4498(6) 0.6518(6) 0.3393(11) 0.027(3) Uani 1 1 d . . . . .
O14 O 0.5977(5) 0.7431(6) 0.1780(11) 0.024(3) Uani 1 1 d . . . . .
O15 O 0.4940(5) 0.7020(6) 0.1806(10) 0.023(3) Uani 1 1 d . . . . .
O16 O 0.5382(6) 0.6939(6) 0.0279(14) 0.036(4) Uani 1 1 d . . . . .
O17 O 0.4995(7) 0.6597(7) -0.1467(14) 0.040(4) Uani 1 1 d . . . . .
O18 O 0.4314(4) 0.5686(4) -0.0615(15) 0.027(5) Uani 1 2 d S T P . .
O19 O 0.4392(6) 0.6552(6) -0.0028(13) 0.035(4) Uani 1 1 d . . . . .
O23 O 0.333333 0.666667 0.032(4) 0.072(18) Uani 1 6 d S T P A .
O25 O 0.4855(10) 0.7428(5) 0.4556(19) 0.037(6) Uani 1 2 d S T P A .
O26 O 0.5430(8) 0.7715(4) 0.3487(15) 0.026(5) Uani 1 2 d S T P A .
O27 O 0.7019(10) 0.8510(5) 0.166(2) 0.054(8) Uani 1 2 d S T P A .
O28 O 0.576(2) 0.7881(12) -0.063(4) 0.119(17) Uani 1 2 d S TU P . .
C1 C 0.5307(17) 0.7653(9) 0.431(3) 0.048(3) Uani 1 2 d S TU P . .
C2 C 0.5743(13) 0.7872(6) 0.502(3) 0.038(8) Uani 1 2 d S TU P A .
O21 O 0.3929(13) 0.6965(6) 0.187(2) 0.016(3) Uani 0.6 2 d S TU P A 1
O22 O 0.3697(18) 0.6849(9) 0.298(3) 0.014(9) Uani 0.4 2 d S TU P A 2
O20 O 0.408(2) 0.7041(11) 0.147(4) 0.027(3) Uani 0.4 2 d S TU P A 2
O24 O 0.3860(12) 0.6930(6) 0.396(2) 0.015(6) Uani 0.6 2 d S TU P A 1
O1S O 0.6068(17) 0.685(2) 0.558(3) 0.134(15) Uani 1 1 d . U . . .
O2S O 0.6194(11) 0.6461(10) 0.362(2) 0.083(8) Uani 1 1 d . U . . .
O4S O 0.6884(11) 0.7344(14) 0.167(2) 0.091(9) Uani 1 1 d . U . . .
O5S O 0.7197(10) 0.7278(8) 0.0327(14) 0.056(6) Uani 1 1 d . . . . .
O6S O 0.6418(11) 0.7217(13) -0.0452(19) 0.094(10) Uani 1 1 d . U . . .
O7S O 0.5972(11) 0.7238(11) -0.232(3) 0.091(10) Uani 1 1 d . . . . .
O8S O 0.3625(9) 0.6375(9) -0.091(3) 0.088(6) Uani 1 2 d S TU P . .
O3S O 0.6636(12) 0.6530(10) 0.214(2) 0.062(8) Uani 0.8 1 d . U P B 1
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
W1 0.0238(5) 0.0232(5) 0.0356(5) 0.0037(4) 0.0032(4) 0.0096(4)
W2 0.0157(4) 0.0171(4) 0.0494(5) 0.0000(4) 0.0045(4) 0.0089(3)
W3 0.0237(5) 0.0237(5) 0.0443(7) 0.0009(2) -0.0009(2) 0.0190(5)
W4 0.0179(4) 0.0194(4) 0.0346(5) -0.0024(3) -0.0049(3) 0.0116(4)
W5 0.0175(4) 0.0144(4) 0.0435(5) 0.0006(4) -0.0020(4) 0.0075(3)
W6 0.0234(7) 0.0234(7) 0.0320(11) 0.000 0.000 0.0117(3)
Sb1 0.0126(6) 0.0126(6) 0.0323(11) 0.0006(4) -0.0006(4) 0.0073(7)
Y1 0.0108(13) 0.0107(9) 0.0483(18) -0.0024(6) -0.0048(12) 0.0054(6)
K1 0.032(4) 0.038(3) 0.022(3) -0.0001(14) 0.000(3) 0.0158(19)
P1 0.025(5) 0.025(5) 0.044(9) 0.000 0.000 0.013(2)
Na1 0.019(6) 0.023(5) 0.063(8) -0.010(3) -0.021(6) 0.009(3)
O1 0.008(7) 0.008(7) 0.057(15) 0.001(5) -0.001(5) 0.004(8)
O2 0.019(7) 0.017(7) 0.034(8) 0.000(6) 0.000(6) 0.014(6)
O3 0.024(7) 0.024(7) 0.025(8) -0.006(4) 0.006(4) 0.017(7)
O4 0.047(11) 0.022(9) 0.058(12) -0.010(8) 0.007(9) 0.023(8)
O5 0.018(8) 0.045(11) 0.040(9) 0.000(8) -0.002(7) 0.023(8)
O6 0.029(9) 0.032(9) 0.052(11) -0.008(8) 0.007(8) 0.018(8)
O7 0.022(8) 0.033(10) 0.058(11) -0.003(8) -0.002(8) 0.016(8)
O8 0.038(11) 0.038(11) 0.065(18) -0.004(6) 0.004(6) 0.026(13)
O9 0.019(8) 0.030(9) 0.057(11) -0.001(8) -0.004(8) 0.016(7)
O10 0.024(8) 0.024(8) 0.024(10) 0.004(4) -0.004(4) 0.011(9)
O11 0.026(9) 0.030(9) 0.046(10) -0.015(8) -0.012(7) 0.014(7)
O12 0.020(8) 0.039(10) 0.056(11) -0.015(9) -0.015(8) 0.019(8)
O13 0.022(8) 0.021(8) 0.040(9) 0.002(7) -0.005(7) 0.013(7)
O14 0.015(7) 0.025(8) 0.038(9) 0.006(6) 0.004(6) 0.014(6)
O15 0.019(7) 0.021(7) 0.033(8) 0.003(6) -0.001(6) 0.013(6)
O16 0.017(8) 0.020(8) 0.069(13) 0.011(8) 0.010(8) 0.007(7)
O17 0.035(10) 0.030(9) 0.056(12) 0.008(8) 0.017(9) 0.017(8)
O18 0.028(9) 0.028(9) 0.030(11) -0.002(4) 0.002(4) 0.020(10)
O19 0.019(8) 0.023(9) 0.051(11) -0.005(8) -0.003(8) 0.001(7)
O23 0.08(3) 0.08(3) 0.05(3) 0.000 0.000 0.041(14)
O25 0.028(13) 0.025(9) 0.059(17) -0.002(6) -0.004(11) 0.014(6)
O26 0.021(11) 0.026(8) 0.029(11) 0.004(4) 0.008(9) 0.010(5)
O27 0.028(15) 0.051(14) 0.08(2) -0.010(7) -0.021(14) 0.014(7)
O28 0.12(3) 0.12(2) 0.11(3) 0.010(11) 0.02(2) 0.062(13)
C1 0.048(3) 0.048(4) 0.048(4) 0.0000(7) 0.0000(13) 0.0238(16)
C2 0.018(14) 0.038(14) 0.051(18) -0.010(7) -0.020(13) 0.009(7)
O21 0.016(3) 0.016(3) 0.016(3) 0.0001(7) 0.0002(13) 0.0079(15)
O22 0.020(14) 0.007(11) 0.018(14) -0.002(5) -0.004(11) 0.010(7)
O20 0.027(3) 0.027(4) 0.027(4) 0.0000(7) -0.0001(13) 0.0134(16)
O24 0.013(11) 0.011(9) 0.021(11) 0.000(5) 0.000(9) 0.007(5)
O1S 0.12(3) 0.15(3) 0.14(3) 0.00(3) -0.04(2) 0.07(3)
O2S 0.059(15) 0.060(14) 0.15(2) -0.014(14) -0.005(15) 0.046(12)
O4S 0.060(14) 0.12(2) 0.090(17) -0.030(15) -0.033(14) 0.038(14)
O5S 0.075(17) 0.049(13) 0.050(12) -0.004(10) -0.005(11) 0.036(13)
O6S 0.060(15) 0.11(2) 0.068(15) -0.007(14) 0.029(13) 0.011(14)
O7S 0.064(17) 0.064(17) 0.15(3) 0.028(19) 0.040(18) 0.034(15)
O8S 0.088(5) 0.088(5) 0.088(6) 0.000(2) 0.000(2) 0.044(3)
O3S 0.068(17) 0.034(12) 0.084(18) -0.032(13) -0.016(14) 0.025(12)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O2 2.272(16) . ?
W1 O6 1.996(18) . ?
W1 O16 1.960(18) . ?
W1 O17 1.696(19) . ?
W1 O18 1.928(6) . ?
W1 O19 1.833(18) . ?
W2 Na1 3.549(11) 14_654 ?
W2 O2 2.349(14) . ?
W2 O3 1.923(5) . ?
W2 O4 1.723(17) . ?
W2 O5 1.884(18) . ?
W2 O6 1.93(2) . ?
W2 O7 1.89(2) . ?
W3 O1 2.346(19) . ?
W3 O7 1.962(19) 6_665 ?
W3 O7 1.962(19) . ?
W3 O8 1.70(3) . ?
W3 O9 1.892(18) 6_665 ?
W3 O9 1.892(18) . ?
W4 O1 2.282(17) . ?
W4 O9 2.055(16) . ?
W4 O10 1.936(11) . ?
W4 O11 1.711(16) . ?
W4 O12 1.92(2) . ?
W4 O13 1.771(15) . ?
W5 O2 2.266(15) . ?
W5 O5 2.028(16) . ?
W5 O12 1.90(2) . ?
W5 O14 1.725(16) . ?
W5 O15 1.803(14) . ?
W5 O16 1.96(2) . ?
W6 O23 1.76(6) . ?
W6 O21 1.66(3) 2_665 ?
W6 O21 1.66(3) . ?
W6 O21 1.66(3) 3_565 ?
W6 O22 2.33(4) . ?
W6 O22 2.33(4) 3_565 ?
W6 O22 2.33(4) 2_665 ?
W6 O20 1.99(6) 2_665 ?
W6 O20 1.99(6) . ?
W6 O20 1.99(6) 3_565 ?
Sb1 O1 1.96(2) . ?
Sb1 O2 1.979(15) 6_665 ?
Sb1 O2 1.979(15) . ?
Y1 O13 2.329(15) 5_565 ?
Y1 O13 2.329(15) . ?
Y1 O15 2.402(15) . ?
Y1 O15 2.402(15) 5_565 ?
Y1 O25 2.42(3) . ?
Y1 O26 2.39(2) . ?
Y1 O21 2.36(3) . ?
Y1 O22 2.33(5) . ?
Y1 O20 2.56(6) . ?
Y1 O24 2.38(3) . ?
K1 O15 2.280(15) . ?
K1 O15 2.280(15) 5_565 ?
K1 O19 2.349(17) . ?
K1 O19 2.349(17) 5_565 ?
K1 O20 2.04(6) . ?
P1 O22 1.62(5) . ?
P1 O22 1.62(5) 2_665 ?
P1 O22 1.62(5) 3_565 ?
P1 O24 1.40(3) 2_665 ?
P1 O24 1.40(3) 3_565 ?
P1 O24 1.40(3) . ?
Na1 O3 2.62(2) 9_565 ?
Na1 O4 2.86(2) 10 ?
Na1 O4 2.86(2) 9_565 ?
Na1 O14 2.358(19) . ?
Na1 O14 2.358(19) 5_565 ?
Na1 O26 2.40(3) . ?
Na1 O27 2.63(4) . ?
O25 C1 1.25(5) . ?
O26 C1 1.25(5) . ?
C1 C2 1.55(5) . ?
O22 O22 1.67(8) 2_665 ?
O22 O22 1.67(8) 3_565 ?
O1S O3S 1.80(5) 9_565 ?
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
O6 W1 O2 74.3(6) . . ?
O16 W1 O2 73.3(7) . . ?
O16 W1 O6 85.6(7) . . ?
O17 W1 O2 168.5(7) . . ?
O17 W1 O6 96.9(8) . . ?
O17 W1 O16 99.0(9) . . ?
O17 W1 O18 101.3(9) . . ?
O17 W1 O19 102.6(8) . . ?
O18 W1 O2 85.7(8) . . ?
O18 W1 O6 86.1(8) . . ?
O18 W1 O16 158.8(8) . . ?
O19 W1 O2 86.3(7) . . ?
O19 W1 O6 160.5(8) . . ?
O19 W1 O16 90.2(7) . . ?
O19 W1 O18 91.1(8) . . ?
O2 W2 Na1 128.0(4) . 14_654 ?
O3 W2 Na1 46.3(6) . 14_654 ?
O3 W2 O2 85.9(7) . . ?
O3 W2 O6 86.7(8) . . ?
O4 W2 Na1 52.7(6) . 14_654 ?
O4 W2 O2 171.2(8) . . ?
O4 W2 O3 97.4(8) . . ?
O4 W2 O5 101.9(7) . . ?
O4 W2 O6 98.3(8) . . ?
O4 W2 O7 101.5(8) . . ?
O5 W2 Na1 151.7(5) . 14_654 ?
O5 W2 O2 74.9(6) . . ?
O5 W2 O3 160.7(7) . . ?
O5 W2 O6 89.8(8) . . ?
O5 W2 O7 89.5(7) . . ?
O6 W2 Na1 82.9(6) . 14_654 ?
O6 W2 O2 73.6(6) . . ?
O7 W2 Na1 106.5(6) . 14_654 ?
O7 W2 O2 86.7(6) . . ?
O7 W2 O3 87.4(8) . . ?
O7 W2 O6 159.8(7) . . ?
O7 W3 O1 85.3(7) 6_665 . ?
O7 W3 O1 85.3(7) . . ?
O7 W3 O7 84.8(11) 6_665 . ?
O8 W3 O1 170.4(11) . . ?
O8 W3 O7 101.8(9) . . ?
O8 W3 O7 101.8(8) . 6_665 ?
O8 W3 O9 98.0(8) . 6_665 ?
O8 W3 O9 98.0(8) . . ?
O9 W3 O1 75.4(6) . . ?
O9 W3 O1 75.4(6) 6_665 . ?
O9 W3 O7 160.0(7) . 6_665 ?
O9 W3 O7 160.0(7) 6_665 . ?
O9 W3 O7 88.7(8) 6_665 6_665 ?
O9 W3 O7 88.7(8) . . ?
O9 W3 O9 91.1(11) 6_665 . ?
O9 W4 O1 74.0(7) . . ?
O10 W4 O1 73.8(7) . . ?
O10 W4 O9 84.2(8) . . ?
O11 W4 O1 167.9(8) . . ?
O11 W4 O9 95.5(8) . . ?
O11 W4 O10 99.6(8) . . ?
O11 W4 O12 100.7(8) . . ?
O11 W4 O13 105.0(8) . . ?
O12 W4 O1 84.5(7) . . ?
O12 W4 O9 84.7(7) . . ?
O12 W4 O10 157.6(8) . . ?
O13 W4 O1 85.8(7) . . ?
O13 W4 O9 159.4(7) . . ?
O13 W4 O10 94.0(8) . . ?
O13 W4 O12 89.6(7) . . ?
O5 W5 O2 74.3(6) . . ?
O12 W5 O2 85.2(7) . . ?
O12 W5 O5 87.3(7) . . ?
O12 W5 O16 158.5(7) . . ?
O14 W5 O2 165.8(6) . . ?
O14 W5 O5 94.5(7) . . ?
O14 W5 O12 103.2(7) . . ?
O14 W5 O15 103.7(7) . . ?
O14 W5 O16 97.2(7) . . ?
O15 W5 O2 87.4(6) . . ?
O15 W5 O5 161.7(7) . . ?
O15 W5 O12 90.8(7) . . ?
O15 W5 O16 91.0(7) . . ?
O16 W5 O2 73.5(6) . . ?
O16 W5 O5 84.3(7) . . ?
O23 W6 O22 155.4(12) . 3_565 ?
O23 W6 O22 155.4(12) . 2_665 ?
O23 W6 O22 155.4(12) . . ?
O23 W6 O20 87.6(17) . 3_565 ?
O23 W6 O20 87.6(17) . . ?
O23 W6 O20 87.6(17) . 2_665 ?
O21 W6 O23 107.7(12) 2_665 . ?
O21 W6 O23 107.7(12) 3_565 . ?
O21 W6 O23 107.7(12) . . ?
O21 W6 O21 111.2(11) 2_665 . ?
O21 W6 O21 111.2(11) 3_565 . ?
O21 W6 O21 111.2(11) 2_665 3_565 ?
O21 W6 O22 47.7(16) 2_665 2_665 ?
O21 W6 O22 85.5(13) 2_665 3_565 ?
O21 W6 O22 85.5(13) . 3_565 ?
O21 W6 O22 85.5(13) . 2_665 ?
O21 W6 O22 47.7(16) 3_565 3_565 ?
O21 W6 O22 85.5(13) 3_565 2_665 ?
O21 W6 O20 119.2(6) . 2_665 ?
O21 W6 O20 119.2(7) 2_665 3_565 ?
O21 W6 O20 119.2(7) 3_565 2_665 ?
O21 W6 O20 20.1(17) 3_565 3_565 ?
O21 W6 O20 119.2(6) . 3_565 ?
O21 W6 O20 20.1(17) 2_665 2_665 ?
O22 W6 O22 42(2) 2_665 . ?
O20 W6 O22 104.2(17) . 2_665 ?
O20 W6 O22 104.2(17) 2_665 . ?
O20 W6 O22 104.2(17) 3_565 . ?
O20 W6 O22 104.2(17) 3_565 2_665 ?
O20 W6 O22 68(2) . . ?
O20 W6 O22 68(2) 2_665 2_665 ?
O20 W6 O20 119.8(3) 2_665 . ?
O20 W6 O20 119.8(3) 3_565 . ?
O1 Sb1 O2 90.6(6) . . ?
O1 Sb1 O2 90.6(6) . 6_665 ?
O2 Sb1 O2 91.8(8) . 6_665 ?
O13 Y1 O13 148.2(8) 5_565 . ?
O13 Y1 O15 70.6(6) . . ?
O13 Y1 O15 140.6(5) 5_565 . ?
O13 Y1 O15 140.6(5) . 5_565 ?
O13 Y1 O15 70.6(6) 5_565 5_565 ?
O13 Y1 O25 77.3(4) . . ?
O13 Y1 O25 77.3(4) 5_565 . ?
O13 Y1 O26 90.2(4) 5_565 . ?
O13 Y1 O26 90.2(4) . . ?
O13 Y1 O21 96.5(4) . . ?
O13 Y1 O21 96.5(4) 5_565 . ?
O13 Y1 O22 84.9(5) 5_565 . ?
O13 Y1 O22 84.9(5) . . ?
O13 Y1 O20 100.2(5) . . ?
O13 Y1 O20 100.2(5) 5_565 . ?
O13 Y1 O24 76.9(4) . . ?
O13 Y1 O24 76.9(4) 5_565 . ?
O15 Y1 O15 70.1(7) 5_565 . ?
O15 Y1 O25 123.7(6) . . ?
O15 Y1 O25 123.7(6) 5_565 . ?
O15 Y1 O20 66.0(11) 5_565 . ?
O15 Y1 O20 66.0(11) . . ?
O25 Y1 O20 167.1(15) . . ?
O26 Y1 O15 80.7(6) . 5_565 ?
O26 Y1 O15 80.7(6) . . ?
O26 Y1 O25 54.0(8) . . ?
O26 Y1 O20 138.8(15) . . ?
O21 Y1 O15 78.8(8) . 5_565 ?
O21 Y1 O15 78.8(8) . . ?
O21 Y1 O25 151.1(11) . . ?
O21 Y1 O26 154.9(10) . . ?
O21 Y1 O24 80.2(11) . . ?
O22 Y1 O15 113.7(9) . . ?
O22 Y1 O25 108.0(13) . . ?
O22 Y1 O26 162.0(12) . . ?
O22 Y1 O20 59.2(18) . . ?
O24 Y1 O15 138.6(5) . . ?
O24 Y1 O15 138.6(5) . 5_565 ?
O24 Y1 O25 70.9(10) . . ?
O24 Y1 O26 125.0(9) . . ?
O15 K1 O15 74.4(8) 5_565 . ?
O15 K1 O19 156.2(7) . 5_565 ?
O15 K1 O19 156.2(7) 5_565 . ?
O15 K1 O19 84.2(6) 5_565 5_565 ?
O15 K1 O19 84.2(6) . . ?
O19 K1 O19 114.3(9) 5_565 . ?
O20 K1 O15 77.3(13) . . ?
O20 K1 O19 88.0(10) . . ?
O22 P1 O22 62(3) 3_565 . ?
O22 P1 O22 62(3) 2_665 . ?
O24 P1 O22 112.0(14) 2_665 3_565 ?
O24 P1 O22 112.0(14) . 3_565 ?
O24 P1 O22 59(2) 3_565 3_565 ?
O24 P1 O22 59(2) 2_665 2_665 ?
O24 P1 O22 112.0(14) . 2_665 ?
O24 P1 O22 112.0(14) 3_565 2_665 ?
O24 P1 O24 119.1(5) 2_665 3_565 ?
O24 P1 O24 119.1(5) 3_565 . ?
O24 P1 O24 119.1(5) 2_665 . ?
W2 Na1 W2 63.1(2) 10 9_565 ?
O3 Na1 W2 32.07(14) 9_565 9_565 ?
O3 Na1 W2 32.07(14) 9_565 10 ?
O3 Na1 O4 59.9(5) 9_565 10 ?
O3 Na1 O4 59.9(5) 9_565 9_565 ?
O3 Na1 O27 73.8(9) 9_565 . ?
O4 Na1 W2 28.7(4) 9_565 9_565 ?
O4 Na1 W2 88.5(5) 9_565 10 ?
O4 Na1 W2 88.5(5) 10 9_565 ?
O4 Na1 W2 28.7(4) 10 10 ?
O4 Na1 O4 109.0(9) 10 9_565 ?
O14 Na1 W2 157.1(6) . 10 ?
O14 Na1 W2 157.1(6) 5_565 9_565 ?
O14 Na1 W2 99.4(4) . 9_565 ?
O14 Na1 W2 99.4(4) 5_565 10 ?
O14 Na1 O3 127.2(5) . 9_565 ?
O14 Na1 O3 127.2(5) 5_565 9_565 ?
O14 Na1 O4 171.9(7) . 10 ?
O14 Na1 O4 171.9(7) 5_565 9_565 ?
O14 Na1 O4 79.1(5) 5_565 10 ?
O14 Na1 O4 79.1(5) . 9_565 ?
O14 Na1 O14 92.9(9) 5_565 . ?
O14 Na1 O26 89.6(6) 5_565 . ?
O14 Na1 O26 89.6(6) . . ?
O14 Na1 O27 81.4(7) . . ?
O14 Na1 O27 81.4(7) 5_565 . ?
O26 Na1 W2 109.6(7) . 10 ?
O26 Na1 W2 109.6(7) . 9_565 ?
O26 Na1 O3 119.3(10) . 9_565 ?
O26 Na1 O4 89.4(6) . 9_565 ?
O26 Na1 O4 89.4(6) . 10 ?
O26 Na1 O27 166.9(11) . . ?
O27 Na1 W2 81.4(6) . 9_565 ?
O27 Na1 W2 81.4(6) . 10 ?
O27 Na1 O4 98.2(6) . 9_565 ?
O27 Na1 O4 98.2(6) . 10 ?
W4 O1 W3 93.4(7) 6_665 . ?
W4 O1 W3 93.4(7) . . ?
W4 O1 W4 93.4(9) 6_665 . ?
Sb1 O1 W3 139.1(12) . . ?
Sb1 O1 W4 113.7(6) . 6_665 ?
Sb1 O1 W4 113.7(6) . . ?
W1 O2 W2 93.7(5) . . ?
W5 O2 W1 95.2(6) . . ?
W5 O2 W2 93.0(5) . . ?
Sb1 O2 W1 114.4(7) . . ?
Sb1 O2 W2 136.6(7) . . ?
Sb1 O2 W5 115.1(7) . . ?
W2 O3 W2 149.8(12) . 6_665 ?
W2 O3 Na1 101.6(6) 6_665 14_654 ?
W2 O3 Na1 101.6(6) . 14_654 ?
W2 O4 Na1 98.6(8) . 14_654 ?
W2 O5 W5 117.7(8) . . ?
W2 O6 W1 118.3(9) . . ?
W2 O7 W3 151.5(10) . . ?
W3 O9 W4 117.2(8) . . ?
W4 O10 W4 118.2(11) 6_665 . ?
W5 O12 W4 147.4(9) . . ?
W4 O13 Y1 142.7(9) . . ?
W5 O14 Na1 136.1(9) . . ?
W5 O15 Y1 142.6(8) . . ?
W5 O15 K1 119.1(8) . . ?
K1 O15 Y1 94.2(5) . . ?
W1 O16 W5 117.6(8) . . ?
W1 O18 W1 149.3(12) 6_665 . ?
W1 O19 K1 118.1(8) . . ?
C1 O25 Y1 91(2) . . ?
Y1 O26 Na1 136.5(11) . . ?
C1 O26 Y1 93(2) . . ?
C1 O26 Na1 131(3) . . ?
O25 C1 O26 122(4) . . ?
O25 C1 C2 122(4) . . ?
O26 C1 C2 117(4) . . ?
W6 O21 Y1 154(2) . . ?
W6 O22 Y1 114.6(19) . . ?
P1 O22 W6 119(2) . . ?
P1 O22 Y1 127(2) . . ?
P1 O22 O22 58.8(13) . 2_665 ?
P1 O22 O22 58.8(13) . 3_565 ?
O22 O22 W6 68.9(10) 2_665 . ?
O22 O22 W6 68.9(10) 3_565 . ?
O22 O22 Y1 150.001(6) 3_565 . ?
O22 O22 Y1 150.000(2) 2_665 . ?
W6 O20 Y1 118(3) . . ?
W6 O20 K1 146(3) . . ?
K1 O20 Y1 96(2) . . ?
P1 O24 Y1 138(2) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y1 O25 C1 O26 0.000(18) . . . . ?
Y1 O25 C1 C2 180.000(8) . . . . ?
Y1 O26 C1 O25 0.000(18) . . . . ?
Y1 O26 C1 C2 180.000(16) . . . . ?
Na1 W2 O5 W5 149.6(7) 14_654 . . . ?
Na1 W2 O7 W3 -70(2) 14_654 . . . ?
Na1 O26 C1 O25 180.000(14) . . . . ?
Na1 O26 C1 C2 0.000(12) . . . . ?
O1 W3 O9 W4 0.9(9) . . . . ?
O1 W4 O13 Y1 -136.5(15) . . . . ?
O2 W1 O19 K1 85.1(9) . . . . ?
O2 W2 O5 W5 2.1(8) . . . . ?
O2 W2 O7 W3 59(2) . . . . ?
O2 W5 O14 Na1 177.2(18) . . . . ?
O2 W5 O15 Y1 123.9(13) . . . . ?
O2 W5 O15 K1 -86.4(8) . . . . ?
O3 W2 O4 Na1 13.3(9) . . . 14_654 ?
O3 W2 O5 W5 -4(3) . . . . ?
O3 W2 O7 W3 -28(2) . . . . ?
O4 W2 O5 W5 173.7(10) . . . . ?
O4 W2 O7 W3 -125(2) . . . . ?
O5 W2 O4 Na1 -166.0(7) . . . 14_654 ?
O5 W2 O7 W3 133(2) . . . . ?
O5 W5 O14 Na1 -146.2(12) . . . . ?
O5 W5 O15 Y1 123(2) . . . . ?
O5 W5 O15 K1 -88(2) . . . . ?
O6 W1 O19 K1 89(2) . . . . ?
O6 W2 O4 Na1 -74.4(8) . . . 14_654 ?
O6 W2 O5 W5 75.2(10) . . . . ?
O6 W2 O7 W3 45(4) . . . . ?
O7 W2 O4 Na1 102.1(8) . . . 14_654 ?
O7 W2 O5 W5 -84.7(10) . . . . ?
O7 W3 O9 W4 15(3) 6_665 . . . ?
O7 W3 O9 W4 86.4(10) . . . . ?
O8 W3 O9 W4 -171.9(11) . . . . ?
O9 W3 O9 W4 -73.7(12) 6_665 . . . ?
O9 W4 O13 Y1 -125.8(19) . . . . ?
O10 W4 O13 Y1 150.1(15) . . . . ?
O11 W4 O13 Y1 49.0(16) . . . . ?
O12 W4 O13 Y1 -52.0(15) . . . . ?
O12 W5 O14 Na1 -57.9(13) . . . . ?
O12 W5 O15 Y1 38.7(13) . . . . ?
O12 W5 O15 K1 -171.5(9) . . . . ?
O14 W5 O15 Y1 -65.0(14) . . . . ?
O14 W5 O15 K1 84.7(9) . . . . ?
O15 W5 O14 Na1 36.2(13) . . . . ?
O16 W1 O19 K1 11.8(10) . . . . ?
O16 W5 O14 Na1 129.0(12) . . . . ?
O16 W5 O15 Y1 -162.7(13) . . . . ?
O16 W5 O15 K1 -12.9(9) . . . . ?
O17 W1 O19 K1 -87.4(11) . . . . ?
O18 W1 O19 K1 170.7(11) . . . . ?
O23 W6 O21 Y1 180.00(2) . . . . ?
O21 W6 O21 Y1 62.2(15) 2_665 . . . ?
O21 W6 O21 Y1 -62.2(15) 3_565 . . . ?
O22 P1 O22 W6 -35.8(6) 2_665 . . . ?
O22 P1 O22 W6 35.8(6) 3_565 . . . ?
O22 P1 O22 Y1 -144.2(6) 3_565 . . . ?
O22 P1 O22 Y1 144.2(6) 2_665 . . . ?
O22 P1 O22 O22 -71.5(11) 2_665 . . 3_565 ?
O22 P1 O22 O22 71.5(11) 3_565 . . 2_665 ?
O24 P1 O24 Y1 -100(2) 2_665 . . . ?
O24 P1 O24 Y1 100(2) 3_565 . . . ?
_smtbx_masks_special_details ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 -0.014 735.3 197.7 '19 H2O'
2 0.333 0.667 0.653 735.3 197.7 '19 H2O'
3 0.667 0.333 0.319 735.3 197.7 '19 H2O'
_smtbx_masks_void_probe_radius 1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_file
;
TITL mo_emas2320_R3m in R3m #160
mo_emas2320_r3m.res
created by SHELXL-2018/3 at 15:31:45 on 05-Jun-2022
REM reset to R3m #160
CELL 0.71073 30.66544 30.66544 14.5899 90 90 120
ZERR 3.00006 0.00069 0.00069 0.0004 0 0 0
LATT -3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM +Y-X,+Y,+Z
SYMM +X,+X-Y,+Z
SYMM -Y,-X,+Z
SFAC C K Na O P Sb W Y H
UNIT 18 9 63 444 3 9 84 9 246
ISOR 0.001 0.002 C1
ISOR 0.01 0.02 O28
ISOR 0.001 0.002 O8S
ISOR O21 O20
ISOR 0.001 0.002 O20 O21
ISOR 0.02 0.04 O1S
ISOR 0.02 0.04 W4
ISOR 0.01 0.02 O22
ISOR 0.01 0.02 O24
ISOR 0.01 0.02 O2S
ISOR 0.01 0.02 Na1 C2 O3S O4S O22
ISOR 0.01 0.02 O3 O6S
L.S. 999 0 0
PLAN 50
SIZE 0.2 0.2 0.2
TEMP -173.15
CONF
CONN 12 0.8 O2
CONN 12 1 W5
CONN 12 1.3 Y1
CONN 12 1 W1
CONN 12 1.5 K1
CONN 12 0.4 C1
CONN 12 0.9 O20
MORE -1
ABIN
fmap 2 53
acta
SHEL 999 0.81
REM
REM
REM
WGHT 0.067400 349.145905
FVAR 0.00969
W1 7 0.484766 0.636493 -0.038638 11.00000 0.02381 0.02321 =
0.03557 0.00375 0.00315 0.00964
W2 7 0.538886 0.582222 0.081820 11.00000 0.01573 0.01710 =
0.04941 -0.00001 0.00450 0.00894
W3 7 0.481934 0.518066 0.303149 10.50000 0.02369 0.02369 =
0.04430 0.00094 -0.00094 0.01902
W4 7 0.484754 0.623564 0.377009 11.00000 0.01789 0.01943 =
0.03458 -0.00239 -0.00493 0.01156
W5 7 0.542850 0.686787 0.160287 11.00000 0.01749 0.01439 =
0.04348 0.00062 -0.00198 0.00749
W6 7 0.333333 0.666667 0.152773 10.16667 0.02339 0.02339 =
0.03197 0.00000 0.00000 0.01169
SB1 6 0.415484 0.584516 0.168443 10.50000 0.01258 0.01258 =
0.03234 0.00064 -0.00064 0.00725
Y1 8 0.457563 0.728781 0.297973 10.50000 0.01081 0.01069 =
0.04829 -0.00238 -0.00475 0.00541
K1 2 0.470066 0.735033 0.063974 10.50000 0.03158 0.03827 =
0.02160 -0.00006 -0.00011 0.01579
P1 5 0.333333 0.666667 0.386667 10.16667 0.02530 0.02530 =
0.04383 0.00000 0.00000 0.01265
NA1 3 0.624567 0.812283 0.278143 10.50000 0.01887 0.02327 =
0.06310 -0.01048 -0.02095 0.00943
O1 4 0.438508 0.561492 0.273655 10.50000 0.00780 0.00780 =
0.05661 0.00139 -0.00139 0.00380
O2 4 0.481861 0.610863 0.108473 11.00000 0.01921 0.01666 =
0.03436 0.00010 -0.00042 0.01377
O3 4 0.480791 0.519209 0.048649 10.50000 0.02445 0.02445 =
0.02484 -0.00567 0.00567 0.01710
O4 4 0.583971 0.567609 0.048434 11.00000 0.04678 0.02209 =
0.05845 -0.00991 0.00652 0.02303
O5 4 0.578591 0.648729 0.124569 11.00000 0.01821 0.04549 =
0.04048 0.00030 -0.00162 0.02309
O6 4 0.530440 0.607683 -0.033924 11.00000 0.02944 0.03231 =
0.05153 -0.00805 0.00669 0.01751
O7 4 0.527083 0.559262 0.204116 11.00000 0.02152 0.03273 =
0.05763 -0.00269 -0.00203 0.01583
O8 4 0.512027 0.487973 0.343393 10.50000 0.03765 0.03765 =
0.06520 -0.00401 0.00401 0.02579
O9 4 0.512863 0.575209 0.380410 11.00000 0.01901 0.03038 =
0.05681 -0.00120 -0.00432 0.01621
O10 4 0.429117 0.570883 0.444944 10.50000 0.02434 0.02434 =
0.02393 0.00439 -0.00439 0.01064
O11 4 0.520475 0.660289 0.466165 11.00000 0.02553 0.03017 =
0.04637 -0.01539 -0.01178 0.01436
O12 4 0.530521 0.654485 0.276567 11.00000 0.01987 0.03865 =
0.05613 -0.01546 -0.01489 0.01905
O13 4 0.449754 0.651825 0.339349 11.00000 0.02235 0.02070 =
0.04002 0.00243 -0.00479 0.01278
O14 4 0.597731 0.743139 0.178022 11.00000 0.01501 0.02457 =
0.03805 0.00625 0.00392 0.01385
O15 4 0.493995 0.702039 0.180597 11.00000 0.01891 0.02083 =
0.03282 0.00299 -0.00125 0.01307
O16 4 0.538213 0.693876 0.027868 11.00000 0.01686 0.01996 =
0.06876 0.01099 0.01010 0.00651
O17 4 0.499471 0.659731 -0.146745 11.00000 0.03489 0.02950 =
0.05594 0.00822 0.01748 0.01736
O18 4 0.431417 0.568583 -0.061492 10.50000 0.02846 0.02846 =
0.03022 -0.00219 0.00219 0.01955
O19 4 0.439167 0.655220 -0.002789 11.00000 0.01875 0.02312 =
0.05136 -0.00477 -0.00310 0.00082
O23 4 0.333333 0.666667 0.032341 10.16667 0.08107 0.08107 =
0.05500 0.00000 0.00000 0.04054
O25 4 0.485513 0.742756 0.455579 10.50000 0.02847 0.02545 =
0.05897 -0.00223 -0.00445 0.01423
O26 4 0.542970 0.771485 0.348714 10.50000 0.02092 0.02591 =
0.02941 0.00388 0.00776 0.01046
O27 4 0.701937 0.850969 0.166084 10.50000 0.02833 0.05080 =
0.07628 -0.01036 -0.02073 0.01416
O28 4 0.576283 0.788142 -0.062545 10.50000 0.12474 0.12142 =
0.11204 0.00953 0.01906 0.06237
C1 1 0.530670 0.765335 0.431320 10.50000 0.04766 0.04755 =
0.04771 -0.00002 -0.00003 0.02383
C2 1 0.574301 0.787150 0.502294 10.50000 0.01815 0.03769 =
0.05124 -0.01007 -0.02014 0.00908
PART 1
O21 4 0.392934 0.696467 0.187433 10.30000 0.01589 0.01597 =
0.01610 0.00008 0.00017 0.00794
PART 2
O22 4 0.369722 0.684861 0.297753 10.20000 0.02008 0.00739 =
0.01820 -0.00187 -0.00374 0.01004
O20 4 0.408257 0.704128 0.147128 10.20000 0.02679 0.02673 =
0.02667 -0.00004 -0.00007 0.01339
PART 1
O24 4 0.385978 0.692989 0.395972 10.30000 0.01318 0.01065 =
0.02131 -0.00004 -0.00008 0.00659
PART 0
O1S 4 0.606759 0.685290 0.557710 11.00000 0.11611 0.15305 =
0.13967 0.00190 -0.04039 0.07163
O2S 4 0.619352 0.646117 0.362303 11.00000 0.05946 0.05969 =
0.15042 -0.01416 -0.00457 0.04568
O4S 4 0.688427 0.734406 0.166667 11.00000 0.05975 0.11580 =
0.08980 -0.02954 -0.03284 0.03799
O5S 4 0.719699 0.727798 0.032708 11.00000 0.07537 0.04922 =
0.04980 -0.00372 -0.00478 0.03615
O6S 4 0.641762 0.721686 -0.045211 11.00000 0.06021 0.11053 =
0.06828 -0.00711 0.02892 0.01084
O7S 4 0.597189 0.723793 -0.232071 11.00000 0.06441 0.06365 =
0.14589 0.02771 0.04003 0.03368
O8S 4 0.362483 0.637517 -0.091286 10.50000 0.08785 0.08785 =
0.08848 -0.00014 0.00014 0.04421
PART 1
O3S 4 0.663576 0.652957 0.213860 10.80000 0.06834 0.03410 =
0.08414 -0.03223 -0.01626 0.02528
HKLF 4
REM mo_emas2320_R3m in R3m #160
REM wR2 = 0.1058, GooF = S = 1.055, Restrained GooF = 1.052 for all data
REM R1 = 0.0401 for 5309 Fo > 4sig(Fo) and 0.0415 for all 5482 data
REM 361 parameters refined using 97 restraints
END
WGHT 0.0667 376.4402
REM Highest difference peak 1.955, deepest hole -1.152, 1-sigma level 0.209
Q1 1 0.4429 0.7214 0.0699 10.50000 0.05 1.96
Q2 1 0.7251 0.6725 0.1422 11.00000 0.05 1.54
Q3 1 0.5206 0.7603 -0.0625 10.50000 0.05 1.20
Q4 1 0.3982 0.6018 0.1536 10.50000 0.05 1.16
Q5 1 0.6264 0.8132 -0.0025 10.50000 0.05 1.14
Q6 1 0.4916 0.5462 0.3533 11.00000 0.05 1.08
Q7 1 0.3998 0.6999 0.2831 10.50000 0.05 0.99
Q8 1 0.6163 0.6441 0.4088 11.00000 0.05 0.97
Q9 1 0.3866 0.6933 0.0748 10.50000 0.05 0.92
Q10 1 0.3892 0.6108 0.1691 10.50000 0.05 0.86
Q11 1 0.3333 0.6667 -0.0727 10.16667 0.05 0.86
Q12 1 0.5565 0.6111 0.1331 11.00000 0.05 0.81
Q13 1 0.4798 0.6025 0.3042 11.00000 0.05 0.81
Q14 1 0.5102 0.6439 -0.1063 11.00000 0.05 0.78
Q15 1 0.5633 0.7216 0.2111 11.00000 0.05 0.77
Q16 1 0.5085 0.5390 0.2665 11.00000 0.05 0.77
Q17 1 0.5293 0.5961 0.0311 11.00000 0.05 0.77
Q18 1 0.5583 0.6987 0.2447 11.00000 0.05 0.76
Q19 1 0.5806 0.8206 0.3071 11.00000 0.05 0.75
Q20 1 0.4802 0.6303 0.2919 11.00000 0.05 0.75
Q21 1 0.5692 0.8153 0.5150 11.00000 0.05 0.74
Q22 1 0.3591 0.6409 0.2616 10.50000 0.05 0.73
Q23 1 0.3597 0.6799 0.4250 10.50000 0.05 0.73
Q24 1 0.5727 0.6858 0.4672 11.00000 0.05 0.72
Q25 1 0.3149 0.5991 -0.1402 11.00000 0.05 0.71
Q26 1 0.5455 0.5739 0.1526 11.00000 0.05 0.69
Q27 1 0.4910 0.6269 0.0395 11.00000 0.05 0.69
Q28 1 0.3935 0.6065 0.0327 10.50000 0.05 0.69
Q29 1 0.6294 0.6543 0.3278 11.00000 0.05 0.68
Q30 1 0.5616 0.5892 0.0207 11.00000 0.05 0.68
Q31 1 0.3747 0.7493 0.3011 10.50000 0.05 0.67
Q32 1 0.4748 0.6073 -0.1018 11.00000 0.05 0.67
Q33 1 0.4801 0.5199 -0.0345 10.50000 0.05 0.66
Q34 1 0.6726 0.7280 -0.0123 11.00000 0.05 0.66
Q35 1 0.4948 0.5052 0.3662 10.50000 0.05 0.66
Q36 1 0.7317 0.8659 0.1678 10.50000 0.05 0.66
Q37 1 0.4907 0.6193 0.1719 11.00000 0.05 0.66
Q38 1 0.4792 0.7396 0.2188 10.50000 0.05 0.66
Q39 1 0.4329 0.7165 0.1399 10.50000 0.05 0.65
Q40 1 0.5000 0.6172 -0.0555 11.00000 0.05 0.65
Q41 1 0.6555 0.8277 0.0594 10.50000 0.05 0.65
Q42 1 0.4176 0.5824 0.3368 10.50000 0.05 0.65
Q43 1 0.4705 0.6207 0.0407 11.00000 0.05 0.64
Q44 1 0.4077 0.5923 0.2471 10.50000 0.05 0.63
Q45 1 0.5008 0.6092 0.4533 11.00000 0.05 0.63
Q46 1 0.5296 0.5947 0.1657 11.00000 0.05 0.63
Q47 1 0.6292 0.7496 -0.0024 11.00000 0.05 0.62
Q48 1 0.5777 0.6690 0.6137 11.00000 0.05 0.62
Q49 1 0.5218 0.6451 0.3248 11.00000 0.05 0.62
Q50 1 0.4563 0.6052 0.1648 11.00000 0.05 0.62
;
_shelx_res_checksum 77992
_shelx_hkl_file
;
0 7 -7 150.59 10.20
0 7 -7 161.61 10.13
0 8 -8 125.47 8.64
0 8 -8 136.39 8.55
0 9 -9 27.96 2.22
0 9 -9 32.34 2.14
0 10 -10 23.87 1.67
0 10 -10 20.61 1.78
0 11 -11 58.58 3.99
0 11 -11 50.58 3.91
0 12 -12 7.22 1.09
0 12 -12 11.02 1.00
0 13 -13 8.71 1.00
0 14 -14 2.84 0.66
0 15 -15 10.35 1.38
-1 16 -17 1.37 0.97
-1 15 -16 -0.27 0.70
-1 13 -14 2.05 0.67
-1 12 -13 4.34 0.72
-1 11 -12 15.64 1.67
-1 11 -12 18.86 1.52
-1 10 -11 16.17 1.37
-1 9 -10 35.00 2.35
-1 9 -10 29.11 2.47
-1 8 -9 1.37 0.42
-1 8 -9 1.91 0.36
-1 7 -8 17.10 1.32
-1 7 -8 15.22 1.36
-1 6 -7 13.52 1.18
-1 6 -7 14.92 1.09
-1 5 -6 23.38 1.59
-1 5 -6 21.17 1.73
-1 4 -5 119.97 8.19
-1 4 -5 129.48 8.12
-1 3 -4 3.98 0.38
-1 3 -4 5.01 0.45
-1 2 -3 8.33 0.61
-1 2 -3 7.46 0.65
1 -1 2 5.47 0.42
1 -1 2 5.41 0.44
-1 1 -2 3.79 0.35
-1 1 -2 3.65 0.31
1 12 -11 14.58 1.17
1 13 -12 12.37 1.08
1 13 -12 9.31 1.17
1 14 -13 15.21 1.37
1 15 -14 4.13 0.73
1 16 -15 1.52 0.72
-2 15 -17 2.29 1.27
-2 14 -16 2.24 0.81
-2 13 -15 0.94 0.61
-2 11 -13 2.29 0.62
-2 10 -12 1.17 0.59
-2 10 -12 1.13 0.45
-2 9 -11 11.22 1.12
-2 9 -11 11.16 1.26
-2 8 -10 12.78 1.33
-2 8 -10 14.77 1.22
-2 7 -9 3.72 0.66
-2 7 -9 3.60 0.51
-2 6 -8 2.76 0.45
-2 6 -8 3.10 0.58
-2 5 -7 10.88 1.05
-2 5 -7 11.53 0.95
-2 4 -6 24.33 1.95
-2 4 -6 27.00 1.86
2 -3 5 119.64 7.86
2 -3 5 122.12 7.90
-2 3 -5 103.05 6.78
2 -2 4 125.27 8.22
2 -2 4 127.50 8.28
-2 2 -4 103.03 6.80
-2 2 -4 101.69 6.76
2 -1 3 7.71 0.64
2 -1 3 8.37 0.69
-2 1 -3 8.80 0.77
2 0 2 1.15 0.21
-2 0 -2 1.12 0.22
2 1 1 124.36 8.24
2 1 1 129.87 8.26
-2 -1 -1 140.19 9.02
-2 -1 -1 138.19 9.04
2 2 0 35.40 2.30
2 2 0 34.63 2.29
-2 -2 0 35.94 2.34
2 14 -12 12.19 1.06
2 15 -13 2.48 0.53
2 16 -14 12.26 1.82
2 17 -15 2.82 0.74
-3 15 -18 -0.22 1.17
-3 13 -16 3.98 1.12
-3 12 -15 5.70 1.03
-3 11 -14 13.05 1.41
-3 9 -12 36.14 2.77
-3 8 -11 18.64 1.60
-3 7 -10 16.38 1.79
-3 7 -10 20.02 1.56
-3 6 -9 8.44 1.01
-3 6 -9 8.85 0.88
-3 5 -8 1.04 0.30
-3 5 -8 0.80 0.36
3 -4 7 42.09 2.99
3 -4 7 44.95 2.96
-3 4 -7 22.43 1.93
-3 4 -7 25.64 1.82
3 -3 6 38.22 2.64
3 -3 6 36.47 2.57
-3 3 -6 24.88 2.11
-3 3 -6 30.39 2.04
3 -2 5 109.80 7.47
3 -2 5 118.06 7.56
-3 2 -5 95.80 6.60
-3 2 -5 99.86 6.50
3 -1 4 4.75 0.53
3 -1 4 4.45 0.48
-3 1 -4 4.05 0.52
-3 1 -4 4.11 0.45
3 0 3 198.34 13.40
3 0 3 214.51 13.46
-3 0 -3 199.02 13.00
3 1 2 107.73 7.47
3 1 2 120.73 7.53
-3 -1 -2 108.40 7.11
3 2 1 10.58 0.79
3 2 1 8.88 0.74
-3 -2 -1 8.20 0.65
-3 -2 -1 8.17 0.67
3 3 0 23.50 1.61
3 3 0 24.55 1.63
-3 -3 0 26.59 1.75
-4 15 -19 -0.15 1.31
-4 14 -18 1.59 1.05
-4 13 -17 3.09 1.05
-4 12 -16 20.70 2.13
-4 11 -15 1.19 0.71
-4 10 -14 12.94 1.46
-4 9 -13 8.12 1.09
-4 7 -11 2.00 0.66
-4 6 -10 1.17 0.51
-4 5 -9 24.02 2.07
4 -4 8 26.94 1.99
4 -4 8 26.21 1.93
-4 4 -8 12.50 1.26
4 -3 7 42.23 2.96
4 -3 7 40.02 2.87
-4 3 -7 22.52 1.90
4 -2 6 30.95 2.19
4 -2 6 26.66 2.06
-4 2 -6 25.35 2.08
-4 2 -6 26.68 1.96
4 -1 5 140.55 9.08
4 -1 5 132.56 8.99
-4 1 -5 127.58 8.68
-4 1 -5 131.37 8.57
4 0 4 123.45 8.41
4 0 4 131.92 8.50
-4 0 -4 109.08 7.14
-4 0 -4 105.82 7.34
4 1 3 6.67 0.69
4 1 3 6.71 0.65
-4 -1 -3 5.48 0.55
-4 -1 -3 4.86 0.58
4 2 2 77.80 5.04
4 2 2 71.74 4.97
-4 -2 -2 77.75 5.18
-4 -2 -2 78.04 5.23
4 3 1 70.08 4.73
4 3 1 72.77 4.77
-4 -3 -1 79.22 5.19
-4 -3 -1 78.30 5.21
4 4 0 1.08 0.21
4 4 0 1.66 0.21
-5 14 -19 2.05 1.36
-5 13 -18 2.30 1.11
-5 12 -17 9.73 1.57
-5 11 -16 2.11 0.87
-5 10 -15 4.94 0.99
-5 9 -14 0.21 0.54
-5 8 -13 11.55 1.34
-5 7 -12 18.35 1.70
-5 6 -11 27.71 2.10
-5 6 -11 21.28 2.25
5 -5 10 157.35 10.23
5 -5 10 152.88 10.18
-5 5 -10 110.11 6.98
-5 5 -10 92.39 7.14
5 -4 9 36.67 2.67
5 -4 9 35.04 2.57
-5 4 -9 29.48 2.11
-5 4 -9 22.28 2.19
5 -3 8 0.71 0.30
-5 3 -8 0.62 0.35
-5 3 -8 1.49 0.40
5 -2 7 16.76 1.45
5 -2 7 16.32 1.36
-5 2 -7 9.82 1.13
-5 2 -7 12.36 1.08
5 -1 6 32.38 2.35
5 -1 6 28.26 2.31
-5 1 -6 24.05 1.80
-5 1 -6 21.43 1.90
5 0 5 348.84 22.74
-5 0 -5 292.66 19.06
5 1 4 235.56 15.09
5 1 4 223.71 15.10
-5 -1 -4 195.52 13.49
-5 -1 -4 214.24 13.43
5 2 3 5.78 0.66
-5 -2 -3 4.96 0.58
-5 -2 -3 5.51 0.62
5 3 2 108.81 7.53
5 3 2 116.88 7.52
-5 -3 -2 130.70 8.68
-5 -3 -2 132.43 8.65
5 4 1 104.01 7.08
5 4 1 111.18 7.13
-5 -4 -1 117.99 7.91
-5 -4 -1 124.39 7.94
5 5 0 98.75 6.29
5 5 0 92.53 6.26
5 6 -1 39.90 2.64
-6 14 -20 4.80 1.65
-6 13 -19 4.98 1.46
-6 12 -18 2.66 1.06
-6 11 -17 2.14 1.07
-6 10 -16 13.46 1.74
-6 9 -15 2.50 0.76
-6 8 -14 2.05 0.68
-6 7 -13 1.27 0.92
-6 6 -12 69.10 4.99
6 -5 11 35.12 2.50
6 -5 11 31.15 2.41
-6 5 -11 26.36 2.20
6 -4 10 1.21 0.37
6 -4 10 1.91 0.50
-6 4 -10 0.32 0.35
-6 4 -10 0.68 0.49
6 -3 9 15.49 1.39
6 -3 9 13.90 1.28
-6 3 -9 10.01 1.09
6 -2 8 3.65 0.66
6 -2 8 3.19 0.58
-6 2 -8 2.27 0.54
-6 2 -8 2.05 0.61
6 -1 7 17.33 1.50
6 -1 7 15.44 1.39
-6 1 -7 15.10 1.55
-6 1 -7 17.85 1.47
6 0 6 189.20 12.43
6 0 6 183.80 12.31
-6 0 -6 135.86 9.37
-6 0 -6 140.57 9.24
-6 -1 -5 62.38 4.23
-6 -1 -5 58.17 4.30
6 2 4 36.34 2.71
6 2 4 38.74 2.82
-6 -2 -4 32.29 2.46
-6 -2 -4 32.37 2.40
6 3 3 94.39 6.22
6 3 3 87.96 6.13
-6 -3 -3 103.85 6.95
6 4 2 88.34 6.12
6 4 2 94.96 6.20
-6 -4 -2 102.16 6.89
-6 -4 -2 105.72 6.93
6 5 1 40.61 2.89
6 5 1 42.71 2.94
-6 -5 -1 45.66 3.10
-6 -5 -1 45.27 3.08
6 6 0 41.61 3.01
6 6 0 43.32 3.01
6 7 -1 3.77 0.36
6 7 -1 3.17 0.34
-7 13 -20 -2.25 1.33
-7 12 -19 1.54 1.35
-7 11 -18 0.09 0.95
-7 10 -17 7.05 1.34
-7 9 -16 2.24 0.90
-7 8 -15 -0.68 0.52
-7 7 -14 8.73 1.25
-7 6 -13 0.54 0.48
7 -5 12 23.97 1.91
-7 5 -12 18.92 1.94
7 -4 11 2.45 0.55
7 -4 11 2.33 0.64
-7 4 -11 1.72 0.55
7 -3 10 27.94 2.28
7 -3 10 31.38 2.62
-7 3 -10 18.30 1.97
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-18 -7 -5 0.39 0.43
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-18 -6 -6 15.11 1.60
18 6 6 17.65 1.97
-18 -5 -7 0.81 0.50
-18 -5 -7 1.17 0.58
18 5 7 0.73 0.63
-18 -4 -8 11.08 1.47
18 4 8 13.45 1.73
-18 -3 -9 0.04 0.45
18 3 9 0.19 0.49
-18 -2 -10 4.66 1.08
18 2 10 3.71 1.10
-18 -1 -11 3.59 1.25
18 1 11 5.76 1.71
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18 0 12 20.83 2.39
-18 1 -13 5.26 1.26
18 -1 13 4.57 1.27
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18 -2 14 18.13 2.38
-18 3 -15 8.19 1.61
18 -3 15 13.60 2.19
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18 -5 17 11.78 2.05
-18 6 -18 -0.28 0.98
18 -6 18 2.50 1.38
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18 -7 19 2.29 1.34
-18 8 -20 3.87 1.99
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17 16 -5 7.51 1.08
17 15 -4 3.00 0.79
17 14 -3 15.89 1.59
17 13 -2 6.90 1.09
17 12 -1 73.02 5.32
17 11 0 7.85 1.14
17 10 1 13.40 1.52
17 9 2 119.04 8.36
-17 -8 -3 31.77 2.47
-17 -8 -3 33.79 2.47
17 8 3 28.65 2.56
-17 -7 -4 34.74 2.64
-17 -7 -4 32.49 2.63
17 7 4 30.68 2.74
-17 -6 -5 115.42 8.38
-17 -6 -5 128.88 8.43
17 6 5 130.40 9.19
-17 -5 -6 5.86 1.00
-17 -5 -6 5.54 1.00
17 5 6 7.43 1.34
-17 -4 -7 51.89 4.49
-17 -4 -7 68.93 4.62
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-17 -3 -8 17.98 2.35
-17 -3 -8 22.57 2.07
17 3 8 22.44 2.31
-17 -2 -9 20.24 2.07
17 2 9 22.04 2.32
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17 1 10 47.06 4.02
-17 0 -11 2.45 0.78
17 0 11 2.43 0.87
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17 -1 12 4.88 1.23
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17 -3 14 3.85 1.11
-17 4 -15 6.07 1.34
17 -4 15 9.16 1.76
-17 5 -16 3.30 1.11
17 -5 16 6.30 1.51
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17 -6 17 2.81 1.27
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17 -7 18 -0.81 1.00
-17 9 -20 1.15 1.40
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16 10 0 49.79 3.78
16 9 1 11.51 1.32
-16 -8 -2 79.33 5.42
-16 -8 -2 82.57 5.44
16 8 2 78.63 5.71
-16 -7 -3 18.44 1.62
-16 -7 -3 20.26 1.64
16 7 3 20.89 2.00
-16 -6 -4 150.75 9.89
-16 -6 -4 142.48 9.88
16 6 4 150.57 10.38
-16 -5 -5 10.55 1.22
-16 -5 -5 10.08 1.18
16 5 5 9.83 1.32
-16 -4 -6 19.99 1.84
-16 -4 -6 18.20 1.81
16 4 6 17.32 1.85
-16 -3 -7 6.77 1.02
-16 -3 -7 6.50 1.10
16 3 7 10.87 1.42
-16 -2 -8 70.79 5.97
-16 -2 -8 92.06 6.01
16 2 8 85.35 6.35
-16 -1 -9 34.92 2.98
16 1 9 37.10 3.26
-16 0 -10 39.24 3.32
16 0 10 46.96 3.96
-16 1 -11 4.87 1.00
16 -1 11 6.13 1.29
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16 -2 12 14.70 1.89
-16 3 -13 1.06 0.66
16 -3 13 2.73 0.91
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16 -4 14 12.56 1.86
-16 5 -15 4.27 1.15
16 -5 15 7.40 1.49
16 -5 15 8.79 1.57
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16 -6 16 5.06 1.31
16 -6 16 7.33 1.48
-16 7 -17 1.32 1.01
16 -7 17 5.58 1.39
-16 9 -19 1.59 1.21
-16 10 -20 4.28 1.54
15 14 -5 2.99 0.59
15 14 -5 4.24 0.66
15 13 -4 12.96 1.17
15 13 -4 11.65 1.26
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15 12 -3 95.95 6.37
15 11 -2 58.78 4.13
15 11 -2 55.68 4.07
15 10 -1 15.44 1.40
15 10 -1 12.74 1.34
15 9 0 57.74 4.25
15 9 0 60.79 4.32
15 8 1 0.78 0.41
15 8 1 0.66 0.39
-15 -7 -2 9.34 0.87
-15 -7 -2 8.80 0.86
15 7 2 8.21 1.06
15 7 2 8.13 1.06
15 6 3 14.77 1.51
15 6 3 13.23 1.42
-15 -5 -4 51.90 3.84
-15 -5 -4 52.61 3.83
15 5 4 37.52 3.21
15 5 4 47.47 3.67
-15 -4 -5 133.06 9.29
-15 -4 -5 138.78 9.26
15 4 5 137.50 9.53
-15 -3 -6 3.13 0.69
-15 -3 -6 3.59 0.75
15 3 6 4.07 0.90
-15 -2 -7 4.03 0.85
-15 -2 -7 4.48 0.87
15 2 7 5.71 1.14
-15 -1 -8 9.79 1.29
-15 -1 -8 9.63 1.30
15 1 8 6.19 1.17
-15 0 -9 22.69 2.15
15 0 9 23.03 2.28
-15 1 -10 53.63 4.15
15 -1 10 53.67 4.34
15 -1 10 54.54 4.41
-15 2 -11 -0.19 0.39
15 -2 11 0.55 0.54
15 -2 11 1.03 0.62
-15 3 -12 1.64 0.67
15 -3 12 3.18 0.90
15 -3 12 1.69 0.79
-15 4 -13 10.40 1.53
15 -4 13 7.85 1.34
15 -4 13 11.94 1.61
-15 5 -14 4.96 1.14
15 -5 14 5.95 1.25
15 -5 14 9.29 1.53
-15 6 -15 2.98 1.00
15 -6 15 6.59 1.33
15 -6 15 3.77 1.10
-15 7 -16 4.36 1.15
15 -7 16 6.07 1.23
15 -7 16 3.01 1.08
-15 8 -17 0.29 0.92
15 -8 17 2.67 0.97
-15 9 -18 4.76 1.31
-15 10 -19 4.45 1.44
-15 11 -20 -1.02 2.25
-15 12 -21 -3.73 1.53
14 12 -4 19.33 1.56
14 12 -4 20.25 1.58
14 11 -3 38.34 2.87
14 11 -3 41.70 2.92
14 10 -2 34.09 2.42
14 10 -2 28.52 2.39
14 9 -1 33.75 2.57
14 8 0 46.89 3.44
14 8 0 46.27 3.70
14 7 1 143.70 10.14
14 7 1 159.12 10.22
-14 -6 -2 48.85 3.39
-14 -6 -2 47.33 3.39
14 6 2 44.60 3.29
14 6 2 40.98 3.22
-14 -5 -3 0.52 0.33
-14 -5 -3 0.49 0.30
14 5 3 2.13 0.59
14 5 3 1.64 0.52
-14 -4 -4 90.89 6.23
-14 -4 -4 88.33 6.22
14 4 4 82.57 6.22
14 4 4 95.85 6.36
-14 -3 -5 63.42 4.56
-14 -3 -5 62.23 4.58
14 3 5 56.04 4.19
-14 -2 -6 60.94 4.36
-14 -2 -6 57.17 4.42
14 2 6 67.06 5.14
14 2 6 75.97 5.31
-14 -1 -7 21.08 2.01
14 1 7 31.86 2.67
14 1 7 28.69 2.51
-14 0 -8 19.62 2.05
-14 0 -8 21.80 1.94
14 0 8 23.50 2.21
14 0 8 26.09 2.34
-14 1 -9 6.82 1.11
14 -1 9 3.40 0.89
14 -1 9 4.93 0.94
-14 2 -10 17.25 1.78
14 -2 10 17.86 1.84
14 -2 10 14.19 1.65
-14 3 -11 2.51 0.70
14 -3 11 1.76 0.70
14 -3 11 1.55 0.62
-14 4 -12 5.19 1.09
14 -4 12 5.89 1.17
14 -4 12 5.44 1.12
-14 5 -13 2.06 0.76
14 -5 13 0.80 0.63
14 -5 13 1.87 0.73
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14 -6 14 6.65 1.12
14 -6 14 8.15 1.36
-14 7 -15 0.69 0.70
14 -7 15 0.31 0.72
14 -7 15 0.05 0.63
-14 8 -16 3.15 1.07
14 -8 16 2.30 0.86
14 -8 16 3.80 0.94
-14 9 -17 2.20 1.04
-14 10 -18 2.52 1.11
-14 11 -19 -0.17 1.13
-14 12 -20 1.65 1.35
-14 13 -21 0.80 1.50
13 11 -4 36.94 2.60
13 10 -3 2.61 0.46
13 10 -3 2.85 0.47
13 9 -2 22.49 1.68
13 9 -2 20.13 1.66
13 8 -1 12.12 1.17
13 8 -1 14.16 1.21
13 7 0 12.37 1.09
13 7 0 9.24 1.03
-13 -6 -1 20.07 1.51
-13 -6 -1 21.21 1.52
13 6 1 14.81 1.38
13 6 1 16.17 1.43
-13 -5 -2 33.90 2.46
-13 -5 -2 33.00 2.45
13 5 2 30.99 2.35
13 5 2 27.12 2.28
-13 -4 -3 21.88 1.79
-13 -4 -3 21.92 1.81
13 4 3 17.27 1.64
13 4 3 19.92 1.72
-13 -3 -4 47.38 3.34
-13 -3 -4 42.05 3.31
13 3 4 37.56 2.91
13 3 4 35.59 2.83
-13 -2 -5 63.94 4.56
-13 -2 -5 60.69 4.58
13 2 5 74.64 5.01
13 2 5 61.04 4.98
-13 -1 -6 9.50 1.20
-13 -1 -6 12.13 1.24
13 1 6 13.89 1.48
-13 0 -7 22.58 1.99
13 0 7 25.85 2.31
-13 1 -8 5.39 0.91
-13 1 -8 4.38 0.88
13 -1 8 5.33 1.00
13 -1 8 5.19 1.01
-13 2 -9 18.01 1.74
13 -2 9 16.95 1.86
13 -2 9 20.39 1.83
-13 3 -10 27.43 2.39
13 -3 10 35.27 2.88
13 -3 10 30.30 2.67
-13 4 -11 4.06 0.89
13 -4 11 7.48 1.29
13 -4 11 6.00 1.05
-13 5 -12 17.40 1.84
13 -5 12 15.17 1.62
13 -5 12 15.63 1.79
-13 6 -13 3.23 0.87
13 -6 13 5.40 1.00
13 -6 13 3.69 0.95
-13 7 -14 1.41 0.67
13 -7 14 1.14 0.65
13 -7 14 0.79 0.63
-13 8 -15 0.05 0.65
13 -8 15 0.54 0.61
13 -8 15 0.79 0.66
-13 9 -16 5.61 1.22
-13 10 -17 10.56 1.71
-13 11 -18 -0.32 0.95
-13 12 -19 0.55 1.34
-13 13 -20 -2.04 1.32
-13 14 -21 -1.17 2.53
12 9 -3 47.03 3.14
12 9 -3 44.56 3.15
12 8 -2 203.20 13.28
12 7 -1 26.47 1.90
12 7 -1 23.12 1.88
12 6 0 203.52 13.02
12 6 0 191.79 13.00
-12 -5 -1 219.35 14.45
-12 -5 -1 225.34 14.46
12 5 1 169.40 11.93
12 5 1 192.24 12.00
-12 -4 -2 16.39 1.36
-12 -4 -2 16.63 1.37
12 4 2 13.50 1.23
12 4 2 11.74 1.17
-12 -3 -3 106.99 7.10
-12 -3 -3 102.44 7.09
12 3 3 96.98 6.33
12 3 3 84.54 6.22
-12 -2 -4 93.59 6.43
-12 -2 -4 93.69 6.47
12 2 4 106.07 7.33
-12 -1 -5 102.69 7.33
-12 -1 -5 108.97 7.25
12 1 5 109.41 7.81
12 1 5 119.53 7.93
-12 0 -6 61.94 4.74
-12 0 -6 68.03 4.88
12 0 6 78.93 5.51
12 0 6 73.40 5.38
-12 1 -7 24.90 2.44
-12 1 -7 32.84 2.42
12 -1 7 30.11 2.49
12 -1 7 28.05 2.37
-12 2 -8 21.69 1.83
-12 2 -8 17.41 1.90
12 -2 8 22.41 2.00
12 -2 8 19.77 1.87
-12 3 -9 36.72 3.56
-12 3 -9 46.49 3.32
12 -3 9 57.56 4.12
12 -3 9 48.54 3.89
-12 4 -10 1.27 0.51
12 -4 10 4.57 0.99
12 -4 10 4.51 0.83
-12 5 -11 21.49 2.02
12 -5 11 22.09 2.09
12 -5 11 26.35 2.28
-12 6 -12 0.85 0.53
12 -6 12 2.87 0.71
12 -6 12 1.56 0.65
-12 7 -13 1.22 0.60
12 -7 13 2.34 0.68
12 -7 13 1.39 0.64
-12 8 -14 9.54 1.40
12 -8 14 8.13 1.18
12 -8 14 9.84 1.18
-12 9 -15 8.24 1.39
-12 10 -16 2.23 0.88
-12 11 -17 4.07 1.38
-12 12 -18 5.30 1.36
-12 13 -19 2.67 1.39
-12 14 -20 -1.95 1.73
-12 15 -21 1.11 1.71
11 7 -2 115.83 7.53
11 7 -2 113.17 7.55
11 6 -1 121.12 8.23
11 6 -1 127.73 8.23
11 5 0 132.31 9.04
11 5 0 140.56 9.05
-11 -4 -1 42.49 2.90
-11 -4 -1 41.13 2.90
11 4 1 35.08 2.76
11 4 1 41.34 2.81
-11 -3 -2 16.28 1.34
-11 -3 -2 16.22 1.34
11 3 2 15.47 1.28
11 3 2 12.47 1.21
-11 -2 -3 44.23 3.13
-11 -2 -3 42.04 3.14
11 2 3 39.37 2.90
11 2 3 37.26 2.85
-11 -1 -4 7.26 0.89
-11 -1 -4 8.47 0.88
11 1 4 8.10 0.91
11 1 4 8.52 0.97
-11 0 -5 24.20 1.90
-11 0 -5 21.56 1.94
11 0 5 26.08 2.19
11 0 5 29.31 2.30
-11 1 -6 27.84 2.55
-11 1 -6 35.91 2.54
11 -1 6 31.41 2.49
11 -1 6 28.49 2.36
-11 2 -7 11.99 1.16
-11 2 -7 8.25 1.13
11 -2 7 7.66 0.95
11 -2 7 8.19 1.20
-11 3 -8 7.44 1.10
-11 3 -8 8.56 1.05
11 -3 8 9.15 1.06
11 -3 8 9.32 1.12
-11 4 -9 16.11 1.84
-11 4 -9 19.72 1.72
11 -4 9 23.96 2.05
11 -4 9 19.94 1.87
-11 5 -10 49.33 3.73
11 -5 10 67.15 4.74
11 -5 10 60.67 4.58
-11 6 -11 4.52 0.91
11 -6 11 4.59 0.80
11 -6 11 7.29 1.04
-11 7 -12 7.94 1.20
11 -7 12 12.05 1.34
11 -7 12 9.55 1.23
-11 8 -13 29.69 2.60
11 -8 13 42.56 3.24
11 -8 13 44.88 3.33
-11 9 -14 9.57 1.39
-11 10 -15 5.51 1.13
-11 11 -16 9.14 1.51
-11 12 -17 7.35 1.36
-11 13 -18 0.85 1.47
-11 14 -19 2.14 1.23
-11 15 -20 2.32 1.50
10 6 -2 102.93 6.60
10 6 -2 98.28 6.61
10 5 -1 13.40 1.08
10 4 0 12.64 1.04
10 4 0 12.08 1.05
-10 -3 -1 6.04 0.64
-10 -3 -1 6.94 0.64
10 3 1 4.48 0.59
10 3 1 5.06 0.58
-10 -2 -2 118.07 7.87
-10 -2 -2 118.27 7.87
10 2 2 113.72 7.55
10 2 2 110.58 7.53
-10 -1 -3 46.64 3.32
-10 -1 -3 46.78 3.35
10 1 3 45.07 3.29
-10 0 -4 27.71 2.19
-10 0 -4 27.23 2.11
10 0 4 29.30 2.32
10 0 4 31.53 2.39
-10 1 -5 13.97 1.36
-10 1 -5 14.15 1.27
10 -1 5 13.71 1.30
10 -1 5 12.40 1.21
-10 2 -6 36.02 2.65
-10 2 -6 33.15 2.75
10 -2 6 32.44 2.54
10 -2 6 34.42 2.66
-10 3 -7 17.02 1.51
-10 3 -7 16.51 1.64
10 -3 7 19.01 1.73
10 -3 7 18.32 1.62
-10 4 -8 81.91 5.35
-10 4 -8 67.54 5.68
10 -4 8 111.67 7.56
10 -4 8 99.86 7.18
-10 5 -9 45.47 3.28
-10 5 -9 40.21 3.47
10 -5 9 59.45 4.43
10 -5 9 65.25 4.57
-10 6 -10 13.36 1.48
10 -6 10 19.63 1.73
10 -6 10 16.40 1.57
-10 7 -11 15.31 1.55
10 -7 11 19.54 1.77
10 -7 11 19.30 1.72
-10 8 -12 9.11 1.23
10 -8 12 13.23 1.35
10 -8 12 12.97 1.28
-10 9 -13 2.89 0.78
-10 10 -14 36.65 3.08
-10 11 -15 2.01 0.81
-10 12 -16 1.72 0.90
-10 13 -17 8.85 1.58
-10 14 -18 0.75 1.07
-10 15 -19 3.99 1.64
-10 16 -20 1.84 1.67
9 5 -2 19.12 1.33
9 4 -1 3.05 0.40
9 4 -1 3.63 0.37
9 3 0 88.13 5.47
9 3 0 75.52 5.45
-9 -2 -1 228.23 15.19
-9 -2 -1 239.32 15.19
9 2 1 205.86 13.91
9 2 1 220.11 13.92
-9 -1 -2 161.62 10.58
-9 -1 -2 160.47 10.60
9 1 2 163.84 10.48
9 1 2 152.92 10.44
-9 0 -3 335.15 21.49
-9 0 -3 325.98 21.53
9 0 3 367.71 22.98
9 0 3 337.86 22.92
-9 1 -4 4.71 0.59
-9 1 -4 3.81 0.66
9 -1 4 6.35 0.72
9 -1 4 6.63 0.78
-9 2 -5 16.36 1.52
-9 2 -5 17.55 1.45
9 -2 5 23.32 1.91
9 -2 5 25.69 2.01
-9 3 -6 18.46 1.50
-9 3 -6 15.90 1.57
9 -3 6 17.01 1.50
9 -3 6 15.72 1.40
-9 4 -7 314.62 19.60
-9 4 -7 283.57 19.78
9 -4 7 405.93 25.46
9 -4 7 373.26 25.33
-9 5 -8 114.30 8.03
9 -5 8 181.67 11.88
9 -5 8 173.48 11.76
-9 6 -9 23.73 2.22
9 -6 9 35.42 2.75
-9 7 -10 3.93 1.02
9 -7 10 5.02 0.72
9 -7 10 4.79 0.82
9 -8 11 13.67 1.30
9 -8 11 16.17 1.40
-9 10 -13 0.88 0.58
-9 11 -14 12.01 1.49
-9 12 -15 6.85 1.14
-9 13 -16 4.28 1.05
-9 14 -17 1.20 0.92
-9 15 -18 6.11 1.35
8 3 -1 5.15 0.49
8 3 -1 5.38 0.46
-8 -2 0 158.70 10.36
-8 -2 0 160.64 10.35
8 2 0 130.73 9.20
8 2 0 146.17 9.07
-8 -1 -1 110.47 7.18
-8 -1 -1 107.09 7.17
8 1 1 106.16 7.26
8 1 1 112.83 7.25
-8 0 -2 680.54 43.47
-8 0 -2 668.30 43.44
8 0 2 664.50 44.75
8 0 2 724.69 44.78
-8 1 -3 65.80 4.42
-8 1 -3 61.54 4.34
-8 2 -4 32.26 2.45
-8 2 -4 32.17 2.36
8 -2 4 36.24 2.72
8 -2 4 39.66 2.80
-8 3 -5 37.43 2.84
8 -3 5 44.36 3.20
8 -3 5 45.90 3.29
-8 4 -6 25.71 1.97
-8 4 -6 24.96 2.11
8 -4 6 30.91 2.34
8 -4 6 29.02 2.24
-8 5 -7 107.77 7.07
-8 5 -7 100.48 7.25
8 -5 7 145.35 9.75
-8 6 -8 30.72 2.21
-8 6 -8 24.43 2.33
8 -6 8 36.81 2.71
8 -6 8 37.33 2.79
-8 7 -9 38.55 3.36
-8 7 -9 45.77 3.18
8 -7 9 58.60 4.11
8 -7 9 57.36 4.04
8 -8 10 102.69 6.58
8 -8 10 91.86 6.49
-8 9 -11 15.37 1.49
-8 10 -12 11.29 1.30
-8 13 -15 1.56 0.68
-8 14 -16 1.06 0.82
-8 15 -17 2.13 1.05
-8 16 -18 1.29 1.16
-8 17 -19 3.38 1.49
7 2 -1 35.86 2.39
7 2 -1 34.91 2.36
-7 -1 0 92.63 6.16
-7 -1 0 95.75 6.15
7 1 0 86.96 5.74
-7 0 -1 78.28 5.27
-7 0 -1 80.63 5.28
7 0 1 72.70 4.86
-7 1 -2 3.00 0.40
7 -1 2 4.03 0.47
7 -1 2 3.50 0.45
-7 2 -3 5.55 0.58
7 -2 3 5.97 0.62
7 -2 3 6.84 0.69
-7 3 -4 22.51 1.68
-7 3 -4 21.70 1.76
7 -3 4 22.64 1.69
7 -3 4 22.12 1.75
-7 4 -5 8.91 0.82
-7 4 -5 7.79 0.90
7 -4 5 5.20 0.57
7 -4 5 4.60 0.61
-7 5 -6 18.81 1.75
-7 5 -6 22.44 1.66
7 -5 6 28.20 2.11
7 -5 6 26.48 2.02
-7 6 -7 9.18 0.85
-7 6 -7 6.44 0.90
7 -6 7 9.23 0.86
7 -6 7 8.71 0.90
-7 7 -8 90.28 5.53
-7 7 -8 69.07 5.66
7 -7 8 117.66 7.65
7 -7 8 110.92 7.58
-7 8 -9 46.65 3.38
7 -8 9 60.57 4.02
7 -8 9 56.59 3.97
-7 9 -10 3.53 0.62
-7 9 -10 2.43 0.70
-7 10 -11 15.35 1.43
-7 11 -12 8.85 1.10
-7 12 -13 0.39 0.50
-7 13 -14 0.31 0.58
-7 15 -16 3.64 0.97
-7 16 -17 5.40 1.18
-7 17 -18 -2.20 1.03
6 1 -1 6.22 0.47
6 1 -1 6.16 0.49
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19 -1 8 19.97 2.11
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19 -4 11 -0.18 0.55
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19 -6 13 8.92 1.62
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17 -8 13 4.56 1.00
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16 7 -3 19.56 1.49
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16 2 2 5.27 0.80
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16 1 3 11.63 1.30
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16 0 4 13.10 1.41
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16 -1 5 66.28 5.03
16 -1 5 73.24 5.13
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-16 2 -6 57.82 4.20
16 -2 6 66.46 5.02
16 -2 6 72.90 5.15
-16 3 -7 24.20 2.01
-16 3 -7 19.63 2.00
16 -3 7 28.26 2.47
16 -3 7 27.55 2.39
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16 -4 8 8.67 1.17
16 -4 8 8.62 1.21
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16 -5 9 11.17 1.36
16 -5 9 12.60 1.47
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16 -6 10 20.37 2.07
16 -7 11 79.07 5.60
16 -7 11 69.24 5.38
-16 8 -12 14.39 1.70
16 -8 12 15.97 1.85
16 -8 12 20.11 2.03
-16 9 -13 9.45 1.42
16 -9 13 11.57 1.58
16 -9 13 13.50 1.67
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16 -10 14 2.12 0.80
16 -10 14 2.24 0.76
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16 -11 15 1.58 0.76
16 -11 15 1.49 0.75
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-16 16 -20 -0.94 1.94
15 7 -4 3.25 0.51
15 7 -4 3.46 0.45
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15 6 -3 52.67 3.90
15 5 -2 6.60 0.79
15 5 -2 7.53 0.74
15 4 -1 17.70 1.59
15 4 -1 20.29 1.56
15 3 0 223.39 13.81
15 3 0 195.39 13.80
-15 -2 -1 47.82 3.43
-15 -2 -1 50.00 3.42
15 2 1 42.88 3.44
15 2 1 51.55 3.48
-15 -1 -2 18.88 1.57
15 1 2 16.70 1.57
15 1 2 19.16 1.61
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-15 0 -3 85.27 5.74
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15 0 3 74.91 5.66
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-15 1 -4 18.89 1.74
15 -1 4 19.54 1.70
15 -1 4 16.67 1.62
-15 2 -5 67.12 4.71
-15 2 -5 63.84 4.75
15 -2 5 65.74 4.86
15 -2 5 70.30 5.18
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-15 3 -6 15.51 1.56
15 -3 6 14.66 1.54
15 -3 6 19.24 1.71
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-15 4 -7 33.16 2.92
15 -4 7 37.28 2.96
15 -4 7 37.82 3.06
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15 -5 8 97.94 7.13
15 -5 8 106.75 7.28
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15 -6 9 21.36 1.99
15 -6 9 19.05 1.85
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15 -7 10 2.28 0.74
15 -7 10 1.55 0.61
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15 -8 11 10.98 1.37
15 -8 11 12.40 1.47
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15 -9 12 26.48 2.46
15 -9 12 27.69 2.38
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15 -10 13 19.88 1.95
15 -10 13 21.40 2.04
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15 -11 14 5.38 0.95
15 -11 14 7.13 1.11
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14 6 -4 41.31 2.74
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14 5 -3 4.81 0.57
14 4 -2 43.93 3.29
14 4 -2 49.92 3.28
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14 3 -1 9.65 0.87
-14 -2 0 10.74 0.86
-14 -2 0 10.71 0.88
14 2 0 8.15 0.83
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-14 -1 -1 77.55 5.35
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14 1 1 66.51 4.78
-14 0 -2 168.31 11.50
-14 0 -2 180.38 11.55
14 0 2 167.97 11.61
14 0 2 181.41 11.63
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-14 1 -3 51.42 3.62
14 -1 3 52.58 3.68
14 -1 3 47.39 3.63
-14 2 -4 93.79 6.87
-14 2 -4 106.79 6.88
14 -2 4 103.04 7.12
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-14 3 -5 28.91 2.54
14 -3 5 39.18 2.97
14 -3 5 36.10 2.88
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-14 4 -6 8.79 1.12
14 -4 6 8.98 1.06
14 -4 6 10.40 1.85
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-14 5 -7 146.96 9.41
14 -5 7 160.98 10.68
14 -5 7 152.24 10.56
-14 6 -8 51.70 4.37
-14 6 -8 62.96 4.28
14 -6 8 78.84 5.61
14 -6 8 75.65 5.47
-14 7 -9 2.86 0.67
14 -7 9 2.19 0.56
14 -7 9 3.25 0.78
-14 8 -10 61.49 4.54
14 -8 10 76.97 5.70
14 -8 10 84.56 5.88
-14 9 -11 10.06 1.28
14 -9 11 15.86 1.66
14 -9 11 18.30 1.78
-14 10 -12 8.22 1.26
14 -10 12 14.17 1.52
14 -10 12 11.68 1.39
-14 11 -13 7.42 1.22
14 -11 13 11.79 1.35
14 -11 13 11.65 1.32
-14 12 -14 3.42 0.91
-14 13 -15 0.97 0.71
-14 14 -16 0.81 0.77
-14 15 -17 1.60 1.46
-14 16 -18 6.36 1.61
-14 17 -19 0.98 1.35
-14 18 -20 0.82 1.67
13 4 -3 48.00 3.50
13 4 -3 54.50 3.47
13 3 -2 24.05 1.87
13 3 -2 26.07 1.83
13 2 -1 22.03 1.80
13 2 -1 24.97 1.77
-13 -1 0 15.64 1.15
-13 -1 0 13.94 1.15
13 1 0 15.04 1.18
13 1 0 12.64 1.21
-13 0 -1 15.31 1.27
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13 0 1 13.37 1.17
13 0 1 13.07 1.19
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-13 1 -2 7.57 0.82
13 -1 2 7.72 0.86
13 -1 2 8.73 0.88
-13 2 -3 41.86 3.07
-13 2 -3 41.90 3.05
13 -2 3 36.07 2.72
-13 3 -4 38.08 3.05
-13 3 -4 44.02 3.05
13 -3 4 38.57 3.06
13 -3 4 45.11 3.17
-13 4 -5 63.03 4.47
13 -4 5 59.64 4.50
13 -4 5 67.89 4.63
-13 5 -6 61.98 4.57
13 -5 6 72.23 4.94
13 -5 6 64.10 4.80
-13 6 -7 51.79 3.82
13 -6 7 55.47 4.13
13 -6 7 58.91 4.26
-13 7 -8 54.83 4.52
-13 7 -8 65.78 4.78
13 -7 8 76.07 5.55
13 -7 8 82.37 5.69
-13 8 -9 5.91 0.88
13 -8 9 5.45 0.91
13 -8 9 5.62 0.98
-13 9 -10 5.03 0.88
13 -9 10 6.87 1.08
13 -9 10 5.68 0.92
-13 10 -11 2.68 0.65
13 -10 11 1.92 0.67
13 -10 11 1.79 0.60
13 -11 12 17.81 1.61
13 -11 12 18.23 1.66
-13 13 -14 3.25 0.86
-13 14 -15 1.68 0.85
-13 15 -16 -0.07 0.76
-13 16 -17 3.20 1.20
-13 17 -18 -0.79 1.13
-13 18 -19 5.21 1.60
12 3 -3 15.58 1.24
12 3 -3 17.05 1.20
12 2 -2 23.42 1.73
12 1 -1 13.91 1.11
-12 0 0 285.88 18.21
-12 0 0 276.18 18.22
12 0 0 257.64 16.12
12 0 0 236.99 16.13
-12 1 -1 85.10 5.57
-12 1 -1 80.03 5.56
12 -1 1 78.61 5.61
12 -1 1 86.77 5.62
-12 2 -2 115.05 7.88
-12 2 -2 120.86 7.87
12 -2 2 119.22 7.66
12 -2 2 108.40 7.63
-12 3 -3 141.75 9.62
-12 3 -3 146.70 9.59
12 -3 3 141.06 9.69
12 -3 3 149.97 9.74
-12 4 -4 13.61 1.22
-12 4 -4 12.77 1.23
12 -4 4 15.51 1.39
12 -4 4 14.98 1.34
-12 5 -5 28.85 2.41
-12 5 -5 31.86 2.36
12 -5 5 32.37 2.52
12 -5 5 31.33 2.43
-12 6 -6 34.98 2.89
-12 6 -6 38.11 2.78
12 -6 6 43.58 3.22
12 -6 6 41.13 3.12
-12 7 -7 31.08 2.33
-12 7 -7 26.86 2.46
12 -7 7 39.72 3.14
12 -7 7 46.25 3.30
-12 8 -8 47.00 3.28
-12 8 -8 39.14 3.42
12 -8 8 66.21 4.78
12 -8 8 69.64 5.10
-12 9 -9 5.09 1.11
-12 9 -9 4.73 0.82
12 -9 9 4.65 0.77
12 -9 9 5.03 0.89
12 -10 10 1.09 0.41
12 -10 10 1.72 0.54
-12 11 -11 8.27 1.09
12 -11 11 7.81 0.97
12 -11 11 9.58 1.07
-12 12 -12 15.28 1.60
-12 13 -13 6.62 1.10
-12 16 -16 1.99 0.89
-12 17 -17 1.57 0.96
-12 19 -19 1.13 1.53
11 2 -3 21.60 1.60
11 2 -3 21.52 1.50
11 1 -2 41.09 2.79
11 0 -1 0.41 0.18
11 0 -1 0.71 0.23
-11 1 0 153.97 10.26
-11 1 0 159.88 10.25
11 -1 0 129.17 8.79
11 -1 0 137.22 8.78
-11 2 -1 229.52 14.76
-11 2 -1 223.47 14.76
11 -2 1 199.28 13.98
11 -2 1 229.08 14.01
-11 3 -2 146.89 9.77
-11 3 -2 148.63 9.77
11 -3 2 154.00 9.69
11 -3 2 137.93 9.65
-11 4 -3 80.70 5.48
11 -4 3 82.05 5.57
11 -4 3 80.10 5.52
-11 5 -4 13.36 1.15
-11 5 -4 11.81 1.16
11 -5 4 10.82 1.05
11 -5 4 10.26 0.99
-11 6 -5 0.93 0.33
-11 6 -5 1.21 0.41
11 -6 5 2.58 0.60
11 -6 5 2.28 0.51
-11 7 -6 7.74 0.83
-11 7 -6 6.19 0.87
11 -7 6 6.35 0.76
11 -7 6 5.99 0.80
-11 8 -7 38.20 2.69
-11 8 -7 31.69 2.80
11 -8 7 43.49 3.22
11 -8 7 45.01 3.32
-11 9 -8 42.86 3.62
-11 9 -8 49.93 3.45
11 -9 8 66.24 4.72
-11 10 -9 14.24 1.32
-11 10 -9 11.98 1.50
11 -10 9 16.62 1.49
11 -10 9 18.36 1.57
-11 11 -10 4.02 0.75
11 -11 10 3.43 0.60
11 -11 10 3.74 0.66
-11 12 -11 8.56 1.10
-11 13 -12 10.32 1.26
-11 14 -13 7.86 1.17
-11 15 -14 5.60 1.06
-11 16 -15 -0.16 0.57
-11 18 -17 3.80 1.18
-11 19 -18 1.34 1.18
-11 20 -19 2.99 1.62
10 1 -3 46.96 3.12
10 0 -2 159.51 10.36
-10 1 1 50.08 3.40
-10 1 1 51.65 3.39
10 -1 -1 46.68 3.15
10 -1 -1 45.09 3.11
-10 2 0 154.35 9.94
-10 2 0 149.78 9.94
10 -2 0 140.91 9.49
10 -2 0 148.51 9.49
-10 3 -1 39.06 2.75
-10 3 -1 39.38 2.75
10 -3 1 40.76 2.86
-10 4 -2 94.92 6.41
-10 4 -2 96.24 6.39
10 -4 2 99.17 6.83
10 -4 2 105.64 6.86
10 -5 3 102.36 6.95
10 -5 3 105.64 7.01
-10 6 -4 23.25 1.76
-10 6 -4 22.10 1.82
10 -6 4 26.87 2.05
10 -6 4 25.61 1.98
-10 7 -5 63.63 4.68
-10 7 -5 68.22 4.56
10 -7 5 73.45 5.10
10 -7 5 73.42 5.04
-10 8 -6 54.08 3.62
-10 8 -6 47.11 3.74
10 -8 6 67.57 4.74
-10 9 -7 67.58 4.37
-10 9 -7 55.95 4.52
10 -9 7 80.59 5.54
10 -9 7 81.76 5.61
-10 10 -8 49.12 3.24
-10 10 -8 37.01 3.54
10 -10 8 74.05 4.89
10 -10 8 66.19 4.80
-10 11 -9 10.69 1.39
-10 11 -9 13.58 1.22
10 -11 9 17.47 1.46
10 -11 9 19.27 1.53
-10 12 -10 0.69 0.36
-10 13 -11 1.70 0.53
-10 14 -12 9.98 1.18
-10 15 -13 13.77 1.61
-10 16 -14 -0.29 0.48
-10 17 -15 0.68 0.73
-10 18 -16 5.74 1.16
-10 20 -18 -2.58 1.16
9 0 -3 418.52 26.45
9 0 -3 404.09 26.46
9 -1 -2 234.90 15.46
9 -1 -2 243.50 15.46
-9 2 1 40.62 2.74
9 -2 -1 36.42 2.42
9 -2 -1 33.89 2.42
-9 3 0 181.57 11.82
-9 3 0 181.71 11.82
9 -3 0 189.42 11.67
9 -3 0 168.14 11.71
-9 4 -1 119.92 7.86
-9 4 -1 118.78 7.87
-9 5 -2 227.17 14.79
-9 6 -3 373.07 23.20
-9 6 -3 342.78 23.23
9 -6 3 400.49 26.82
9 -6 3 426.25 26.80
-9 7 -4 7.71 0.75
-9 7 -4 7.32 0.80
9 -7 4 14.18 1.15
9 -7 4 13.05 1.18
-9 8 -5 15.24 1.38
-9 8 -5 15.57 1.28
9 -8 5 17.79 1.41
9 -8 5 16.89 1.44
-9 9 -6 6.47 0.71
-9 9 -6 6.40 0.81
9 -9 6 6.21 0.70
9 -9 6 7.27 0.77
-9 10 -7 54.80 4.47
-9 10 -7 68.60 4.34
9 -10 7 85.46 5.59
9 -10 7 78.52 5.52
-9 11 -8 37.38 3.48
-9 11 -8 48.31 3.19
9 -11 8 66.49 4.53
9 -11 8 66.50 4.51
-9 12 -9 4.00 0.80
-9 12 -9 3.80 0.65
-9 13 -10 4.98 0.79
-9 14 -11 10.10 1.10
-9 15 -12 15.88 1.55
-9 16 -13 8.66 1.18
-9 17 -14 19.01 2.03
-9 18 -15 19.14 2.01
-9 19 -16 2.93 0.95
-9 21 -18 2.09 1.52
8 11 -15 1.87 0.93
8 10 -14 29.71 2.34
8 9 -13 0.51 0.45
8 9 -13 2.22 0.50
8 0 -4 10.27 0.75
8 -1 -3 86.17 5.72
8 -1 -3 89.04 5.73
-8 2 2 303.33 19.89
-8 2 2 314.99 19.90
8 -2 -2 276.61 18.19
8 -2 -2 287.14 18.19
-8 3 1 37.22 2.55
-8 3 1 37.68 2.54
8 -3 -1 33.56 2.23
8 -3 -1 30.82 2.22
-8 4 0 1.12 0.23
-8 4 0 1.39 0.27
8 -4 0 0.87 0.20
8 -4 0 1.03 0.24
-8 5 -1 33.40 2.41
-8 5 -1 35.49 2.41
8 -5 1 36.88 2.59
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16 -4 5 149.30 10.62
16 -4 5 166.91 10.92
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16 -6 7 164.45 11.39
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15 -3 3 86.50 6.33
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15 -7 7 43.13 3.42
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15 -13 13 -0.10 0.44
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14 -3 2 15.23 1.34
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14 -4 3 39.21 2.97
14 -4 3 41.13 3.00
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14 -5 4 69.27 4.63
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14 -7 6 59.61 4.52
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14 -8 7 178.00 11.79
14 -8 7 174.36 11.87
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13 -4 2 26.22 2.09
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13 -5 3 12.03 1.14
13 -5 3 11.70 1.11
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13 -6 4 52.53 3.86
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13 -7 5 34.44 2.72
13 -7 5 38.79 2.84
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13 -8 6 25.26 2.06
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13 -9 7 111.54 7.80
13 -9 7 118.80 8.11
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13 -10 8 127.02 8.67
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13 -11 9 3.72 0.78
13 -11 9 3.78 0.70
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13 -12 10 13.32 1.23
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13 -13 11 3.95 0.64
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12 -7 4 16.50 1.47
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12 -8 5 15.13 1.37
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12 -9 6 35.96 2.65
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12 -10 7 187.78 12.85
12 -10 7 201.37 12.95
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12 -11 8 16.86 1.55
12 -11 8 20.25 1.66
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12 -12 9 52.59 3.85
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12 -13 10 11.99 1.11
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11 -1 -3 45.20 3.18
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11 -2 -2 84.72 5.47
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11 -8 4 14.15 1.23
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11 -11 7 7.63 0.83
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11 -12 8 19.93 1.62
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10 -11 6 6.46 0.73
10 -11 6 5.65 0.68
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10 -12 7 206.60 13.18
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9 -1 -5 15.72 1.16
9 -1 -5 15.40 1.14
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9 -2 -4 6.76 0.66
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9 -4 -2 225.26 14.61
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9 -5 -1 118.49 7.80
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9 -6 0 185.86 11.47
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9 -7 1 38.36 2.73
9 -7 1 39.23 2.73
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-9 8 -2 249.79 16.12
9 -8 2 290.54 19.34
9 -8 2 305.25 19.36
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9 -9 3 538.21 34.86
9 -9 3 541.29 34.87
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9 -11 5 11.32 1.01
9 -11 5 11.92 1.04
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9 -12 6 35.30 2.55
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8 5 -12 1.38 0.46
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8 3 -10 4.77 0.57
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8 2 -9 43.03 3.13
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8 1 -8 2.37 0.38
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8 -6 -1 160.71 10.23
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8 -8 1 229.06 14.91
8 -8 1 228.49 14.89
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8 -9 2 281.72 18.79
8 -9 2 297.19 18.79
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8 -11 4 15.61 1.27
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8 -12 5 16.68 1.26
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7 -7 -1 81.20 5.45
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7 -12 4 18.03 1.34
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13 -11 6 15.48 1.48
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12 -11 5 159.69 10.52
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12 -13 7 44.18 3.23
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12 -14 8 6.51 0.78
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11 -10 3 67.52 4.49
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11 -11 4 220.73 14.04
11 -11 4 205.37 14.23
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11 -12 5 166.71 10.84
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11 -13 6 17.17 1.44
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11 -14 7 17.13 1.38
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9 -2 -7 27.97 2.03
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9 -4 -5 5.10 0.56
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9 -5 -4 6.98 0.64
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9 -6 -3 97.71 6.29
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9 -7 -2 106.78 7.43
9 -7 -2 117.23 7.42
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9 -8 -1 106.04 7.09
9 -8 -1 106.81 7.07
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9 -9 0 374.44 24.24
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9 -11 2 99.56 6.81
9 -11 2 103.83 6.80
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9 -13 4 180.01 11.70
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9 -14 5 39.64 2.79
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8 -14 4 19.89 1.49
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0 0 0 0.0 0.0
;
_shelx_fab_checksum 42824
_olex2_submission_special_instructions 'No special instructions were received'
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_elta800na
_database_code_depnum_ccdc_archive 'CCDC 2167230'
loop_
_audit_author_name
_audit_author_address
'Elias Tanuhadi'
;University of Vienna
Austria
;
_audit_update_record
;
2022-06-05 deposited with the CCDC. 2022-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT306_elta800na
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O35 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta800na_2
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O40 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta800na_3
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O3 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta800na_4
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O16 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta800na_5
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O23 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta800na_6
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O25 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta800na_7
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O26 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta800na_8
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O32 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta800na_9
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O34 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT342_elta800na
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.07 Ang.
RESPONSE: Unstable C-C bond (disordered) in acetate ligand should not be used to assess bond lengths accuracy.
;
_vrf_PLAT971_elta800na
;
PROBLEM: Check Calcd Resid. Dens. 1.37Ang From O14 2.66 eA-3
RESPONSE: Disorder close to heavy atoms.
;
_vrf_PLAT972_elta800na
;
PROBLEM: Check Calcd Resid. Dens. 1.00Ang From W6 -3.28 eA-3
RESPONSE: Disorder close to heavy atoms.
;
_vrf_PLAT975_elta800na
;
PROBLEM: Check Calcd Resid. Dens. 0.81Ang From O27 . 1.70 eA-3
RESPONSE: Disorder close to heavy atoms.
;
# Added during the CSD deposition process: Sunday 05 June 2022 08:02 PM
# end Validation Reply Form
_audit_creation_date 2022-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C6 H82 K3 Na21 O148 P1 Sb3 W28 Y3, 24.76(O)'
_chemical_formula_sum 'C6 H82 K3 Na21 O148 P Sb3 W28 Y3'
_chemical_formula_weight 8933.55
_chemical_absolute_configuration .
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Sb Sb -0.5866 1.5461 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system trigonal
_space_group_IT_number 160
_space_group_name_H-M_alt 'R 3 m'
_space_group_name_Hall 'R 3 -2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
_cell_length_a 30.5911(6)
_cell_length_b 30.5911(6)
_cell_length_c 14.5883(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 11822.9(6)
_cell_formula_units_Z 3
_cell_measurement_reflns_used 97314
_cell_measurement_temperature 100
_cell_measurement_theta_max 31.39
_cell_measurement_theta_min 2.08
_shelx_estimated_absorpt_T_max 0.109
_shelx_estimated_absorpt_T_min 0.109
_exptl_absorpt_coefficient_mu 22.190
_exptl_absorpt_correction_T_max 0.2668
_exptl_absorpt_correction_T_min 0.2668
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour 'clear yellow'
_exptl_crystal_density_diffrn 3.764
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description cube
_exptl_crystal_F_000 11841
_exptl_crystal_recrystallization_method 'evaporation from aqueous solution'
_exptl_crystal_size_max 0.18
_exptl_crystal_size_mid 0.18
_exptl_crystal_size_min 0.18
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.0607
_diffrn_reflns_av_unetI/netI 0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max 35
_diffrn_reflns_limit_h_min -30
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_k_min -35
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 24569
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full 24.713
_diffrn_reflns_theta_max 24.713
_diffrn_reflns_theta_min 2.077
_diffrn_ambient_temperature 100
_diffrn_detector 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_details
;
2500 frames, detector distance = 40 mm
;
_diffrn_measurement_device 'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type 'STOE STADIVARI'
_diffrn_measurement_method 'rotation method, \w scans'
_diffrn_radiation_collimation '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator 'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm 270
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'Axo Mo'
_diffrn_source_current 0.830
_diffrn_source_power 0.050
_diffrn_source_type 'Incoatec IuS'
_diffrn_source_voltage 60
_reflns_Friedel_coverage 0.977
_reflns_Friedel_fraction_full 0.974
_reflns_Friedel_fraction_max 0.974
_reflns_number_gt 4149
_reflns_number_total 4676
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_data_reduction
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max 2.590
_refine_diff_density_min -3.305
_refine_diff_density_rms 0.312
_refine_ls_abs_structure_details
;
Flack x determined using 1832 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack -0.009(15)
_refine_ls_extinction_coef 0.000051(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref 1.017
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 384
_refine_ls_number_reflns 4676
_refine_ls_number_restraints 294
_refine_ls_R_factor_all 0.0539
_refine_ls_R_factor_gt 0.0452
_refine_ls_restrained_S_all 0.992
_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^)+(0.0896P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1115
_refine_ls_wR_factor_ref 0.1171
_refine_special_details
;
1. Rigid bond restraints
All non-hydrogen atoms
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O30) = Uanis(Na2)
3. Others
Sof(Na2)=1-FVAR(1)
Sof(O30)=FVAR(1)
Fixed Sof: O27(0.45) O29(0.75) O31(0.75) O47(0.25) O28(0.25) O38(0.25)
O36(0.25) O41(0.08333) O42(0.08333) O43(0.25)
;
_olex2_refinement_description
;
1. Rigid bond restraints
All non-hydrogen atoms
with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O30) = Uanis(Na2)
3. Others
Sof(Na2)=1-FVAR(1)
Sof(O30)=FVAR(1)
Fixed Sof: O27(0.45) O29(0.75) O31(0.75) O47(0.25) O28(0.25) O38(0.25)
O36(0.25) O41(0.083333) O42(0.083333) O43(0.25)
;
_atom_sites_solution_hydrogens .
_atom_sites_solution_primary iterative
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.48501(4) 0.62352(5) 0.69607(9) 0.0253(3) Uani 1 1 d . U . . .
W2 W 0.53897(4) 0.58225(5) 0.40095(10) 0.0297(4) Uani 1 1 d . U . . .
W3 W 0.48445(5) 0.63660(5) 0.28181(9) 0.0298(3) Uani 1 1 d . U . . .
W4 W 0.48204(3) 0.51796(3) 0.62182(13) 0.0298(4) Uani 1 2 d S TU P . .
W5 W 0.31307(4) 0.45692(5) 0.47995(10) 0.0279(3) Uani 1 1 d . U . . .
W6 W 0.333333 0.666667 0.4734(2) 0.0294(7) Uani 1 6 d S TU P . .
Sb1 Sb 0.41553(5) 0.58447(5) 0.48857(19) 0.0219(6) Uani 1 2 d S TU P . .
Y8 Y 0.45767(14) 0.72883(7) 0.6172(3) 0.0250(9) Uani 1 2 d S TU P A .
P1 P 0.333333 0.666667 0.7094(15) 0.033(4) Uani 1 6 d S TU P . .
K1 K 0.4701(4) 0.7350(2) 0.3852(6) 0.030(2) Uani 1 2 d S TU P A .
O13 O 0.4381(5) 0.5619(5) 0.596(2) 0.025(4) Uani 1 2 d S TU P . .
O18 O 0.4499(8) 0.6530(7) 0.6612(16) 0.031(4) Uani 1 1 d . U . . .
O22 O 0.5263(7) 0.5581(8) 0.5220(16) 0.029(4) Uani 1 1 d . U . . .
O46 O 0.4315(6) 0.5685(6) 0.257(2) 0.032(6) Uani 1 2 d S TU P . .
O21 O 0.4390(7) 0.6539(7) 0.3156(16) 0.030(4) Uani 1 1 d . U . . .
O6 O 0.2569(8) 0.4018(8) 0.4976(14) 0.030(5) Uani 1 1 d . U . . .
O5 O 0.4996(9) 0.6588(9) 0.1756(15) 0.039(5) Uani 1 1 d . U . . .
O7 O 0.5315(8) 0.6552(8) 0.5946(16) 0.036(4) Uani 1 1 d . U . . .
O8 O 0.4293(5) 0.5707(5) 0.7647(19) 0.027(5) Uani 1 2 d S TU P . .
O9 O 0.5835(8) 0.5673(8) 0.3664(16) 0.038(5) Uani 1 1 d . U . . .
O10 O 0.5304(8) 0.6074(9) 0.2907(17) 0.037(4) Uani 1 1 d . U . . .
O11 O 0.4246(9) 0.4872(9) 0.6973(14) 0.037(5) Uani 1 1 d . U . . .
O12 O 0.4870(12) 0.7435(6) 0.773(2) 0.036(6) Uani 1 2 d S TU P A .
O4 O 0.5386(8) 0.6944(8) 0.3494(17) 0.037(5) Uani 1 1 d . U . . .
O15 O 0.333333 0.666667 0.363(4) 0.038(12) Uani 1 6 d S TU P A .
O1 O 0.5785(7) 0.6483(8) 0.4426(16) 0.033(5) Uani 1 1 d . U . . .
O19 O 0.4936(7) 0.7931(7) 0.4994(14) 0.026(4) Uani 1 1 d . U . . .
O20 O 0.3892(7) 0.5175(7) 0.4288(14) 0.022(4) Uani 1 1 d . U . . .
O17 O 0.4807(6) 0.5193(6) 0.370(2) 0.039(6) Uani 1 2 d S TU P . .
Na1 Na 0.1877(3) 0.3753(6) 0.5989(15) 0.036(4) Uani 1 2 d S TU P . .
O24 O 0.5436(11) 0.7718(6) 0.671(3) 0.036(6) Uani 1 2 d S TU P A .
C1 C 0.5313(18) 0.7657(9) 0.750(3) 0.029(7) Uani 1 2 d S TU P . .
C2 C 0.5763(18) 0.7881(9) 0.818(4) 0.042(11) Uani 1 2 d S TU P A .
O25 O 0.1491(6) 0.2983(13) 0.490(3) 0.061(10) Uani 1 2 d S TU P . .
O27 O 0.3949(13) 0.6974(7) 0.497(3) 0.037(5) Uani 0.9 2 d S TU P A 1
O3 O 0.6754(12) 0.6159(13) 0.6858(18) 0.067(8) Uani 1 1 d . U . . .
O26 O 0.6136(15) 0.5873(16) 0.941(2) 0.092(13) Uani 1 1 d . . . . .
O23 O 0.6087(17) 0.5398(16) 0.749(4) 0.127(18) Uani 1 1 d . . . . .
O29 O 0.6403(19) 0.5820(17) 0.546(3) 0.080(12) Uani 0.75 1 d . U P . .
O30 O 0.6189(17) 0.646(2) 0.709(5) 0.061(10) Uani 0.65(5) 1 d . U P B 1
O14 O 0.3869(12) 0.6934(6) 0.716(3) 0.042(6) Uani 1 2 d S TU P A 1
O31 O 0.6630(12) 0.6554(13) 0.528(3) 0.052(7) Uani 0.75 1 d . U P . .
O47 O 0.544(6) 0.772(3) 0.243(10) 0.13(4) Uiso 0.5 2 d S U P A 1
O2 O 0.5194(8) 0.6581(9) 0.7832(15) 0.034(5) Uani 1 1 d . U . . .
O33 O 0.5121(6) 0.4879(6) 0.661(3) 0.042(7) Uani 1 2 d S TU P . .
O16 O 0.6878(12) 0.7341(14) 0.487(3) 0.082(11) Uani 1 1 d . . . . .
O32 O 0.3636(9) 0.6364(9) 0.230(4) 0.079(13) Uiso 1 2 d S . P . .
Na2 Na 0.6211(18) 0.649(2) 0.652(5) 0.061(10) Uani 0.35(5) 1 d . U P B 2
O28 O 0.580(3) 0.7898(15) 0.252(5) 0.045(17) Uiso 0.5 2 d S U P C 2
O34 O 0.504(4) 0.752(2) 0.064(7) 0.21(4) Uiso 1 2 d S . P . .
O39 O 0.460(2) 0.540(2) 0.932(9) 0.10(6) Uiso 0.46(17) 2 d S . . . .
O37 O 0.3886(19) 0.6114(19) 0.092(7) 0.08(4) Uiso 0.48(14) 2 d S . . . .
O38 O 0.481(3) 0.681(3) 0.962(5) 0.020(16) Uiso 0.25 1 d . . P . .
O40 O 0.542(3) 0.585(3) 0.000(5) 0.20(3) Uiso 1 1 d . U . D 1
O35 O 0.516(3) 0.612(3) -0.001(6) 0.23(3) Uiso 1 1 d . U . E 2
O36 O 0.3809(18) 0.6191(18) 0.866(7) 0.08(2) Uiso 0.5 2 d S U P F 1
O41 O 0.333333 0.666667 1.13(2) 0.20(10) Uiso 0.5 6 d S U P G 1
O42 O 0.333333 0.666667 1.01(2) 0.19(9) Uiso 0.5 6 d S U P H 2
O43 O 0.3814(14) 0.6186(14) 0.787(5) 0.051(18) Uiso 0.5 2 d S U P I 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
W1 0.0205(6) 0.0211(6) 0.0367(7) -0.0018(5) -0.0044(5) 0.0123(5)
W2 0.0188(6) 0.0208(6) 0.0509(8) -0.0007(6) 0.0044(6) 0.0111(5)
W3 0.0272(7) 0.0251(7) 0.0358(8) 0.0034(6) 0.0036(6) 0.0121(6)
W4 0.0261(7) 0.0261(7) 0.0458(11) 0.0005(4) -0.0005(4) 0.0195(8)
W5 0.0170(6) 0.0220(6) 0.0438(8) 0.0022(6) 0.0001(5) 0.0091(5)
W6 0.0280(10) 0.0280(10) 0.0320(17) 0.000 0.000 0.0140(5)
Sb1 0.0175(10) 0.0175(10) 0.0328(16) 0.0002(6) -0.0002(6) 0.0103(11)
Y8 0.0167(19) 0.0151(13) 0.044(2) -0.0019(9) -0.0037(18) 0.0083(10)
P1 0.031(6) 0.031(6) 0.037(12) 0.000 0.000 0.016(3)
K1 0.049(6) 0.024(3) 0.027(5) 0.000(2) -0.001(4) 0.024(3)
O13 0.022(8) 0.022(8) 0.035(10) 0.002(4) -0.002(4) 0.013(8)
O18 0.023(9) 0.019(8) 0.054(13) 0.004(7) -0.003(8) 0.012(8)
O22 0.019(9) 0.026(10) 0.052(9) -0.002(7) -0.003(7) 0.018(8)
O46 0.032(7) 0.032(7) 0.028(16) -0.004(6) 0.004(6) 0.012(9)
O21 0.018(9) 0.023(9) 0.044(10) 0.002(8) -0.003(8) 0.008(8)
O6 0.027(10) 0.029(10) 0.032(12) -0.002(9) -0.001(8) 0.012(7)
O5 0.053(15) 0.040(12) 0.027(9) 0.014(9) 0.011(9) 0.025(11)
O7 0.030(10) 0.023(10) 0.052(11) -0.013(9) -0.001(8) 0.010(8)
O8 0.035(8) 0.035(8) 0.019(11) 0.008(5) -0.008(5) 0.022(9)
O9 0.035(10) 0.041(12) 0.042(12) 0.004(10) 0.009(9) 0.022(10)
O10 0.031(10) 0.038(11) 0.046(10) 0.002(8) 0.011(9) 0.020(9)
O11 0.060(13) 0.043(13) 0.026(11) 0.010(9) 0.011(9) 0.039(12)
O12 0.033(11) 0.030(11) 0.048(11) -0.004(5) -0.009(10) 0.016(6)
O4 0.023(9) 0.027(10) 0.052(12) -0.005(9) 0.011(8) 0.005(8)
O15 0.043(18) 0.043(18) 0.026(13) 0.000 0.000 0.022(9)
O1 0.012(10) 0.030(9) 0.047(12) 0.002(8) 0.007(8) 0.005(8)
O19 0.018(9) 0.023(9) 0.045(10) -0.001(6) -0.005(7) 0.015(7)
O20 0.020(7) 0.018(7) 0.038(9) -0.001(7) 0.001(7) 0.017(6)
O17 0.031(8) 0.031(8) 0.051(15) -0.003(8) 0.003(8) 0.014(9)
Na1 0.017(6) 0.021(8) 0.071(13) 0.019(8) 0.009(4) 0.011(4)
O24 0.023(10) 0.031(12) 0.052(13) -0.003(5) -0.005(9) 0.011(5)
C1 0.038(14) 0.016(13) 0.040(15) -0.004(5) -0.007(11) 0.019(7)
C2 0.026(18) 0.05(2) 0.05(2) -0.001(9) -0.002(17) 0.013(9)
O25 0.064(19) 0.023(15) 0.08(3) 0.019(14) 0.010(7) 0.012(8)
O27 0.033(10) 0.019(10) 0.063(12) -0.007(4) -0.014(7) 0.016(5)
O3 0.054(17) 0.11(3) 0.051(15) 0.002(15) 0.004(13) 0.049(18)
O26 0.10(3) 0.14(4) 0.07(2) 0.02(2) -0.01(2) 0.09(3)
O23 0.09(3) 0.09(3) 0.19(5) 0.08(3) 0.02(3) 0.03(2)
O29 0.11(4) 0.08(2) 0.07(2) -0.02(2) 0.01(2) 0.07(3)
O30 0.020(10) 0.063(16) 0.09(3) -0.05(2) -0.013(18) 0.016(11)
O14 0.025(9) 0.030(11) 0.068(15) 0.002(5) 0.004(10) 0.013(5)
O31 0.032(16) 0.050(18) 0.071(18) -0.033(15) -0.019(15) 0.019(16)
O2 0.018(10) 0.046(12) 0.039(10) -0.006(9) -0.010(8) 0.017(9)
O33 0.034(13) 0.034(13) 0.06(2) 0.005(6) -0.005(6) 0.021(14)
O16 0.057(19) 0.12(3) 0.09(2) -0.05(2) -0.017(18) 0.06(2)
Na2 0.020(10) 0.063(16) 0.09(3) -0.05(2) -0.013(18) 0.016(11)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O13 2.25(2) . ?
W1 O18 1.787(19) . ?
W1 O7 1.94(2) . ?
W1 O8 1.940(15) . ?
W1 O11 2.03(2) 6_665 ?
W1 O2 1.65(2) . ?
W2 O22 1.88(2) . ?
W2 O9 1.72(2) . ?
W2 O10 1.86(2) . ?
W2 O1 1.86(2) . ?
W2 O20 2.329(17) 6_665 ?
W2 O17 1.913(9) . ?
W3 O46 1.928(8) . ?
W3 O21 1.79(2) . ?
W3 O5 1.66(2) . ?
W3 O10 2.01(2) . ?
W3 O4 1.98(2) . ?
W4 O13 2.36(3) . ?
W4 O22 1.95(2) 6_665 ?
W4 O22 1.95(2) . ?
W4 O11 1.88(2) . ?
W4 O11 1.88(2) 6_665 ?
W4 O33 1.70(3) . ?
W5 K1 3.514(7) 3_565 ?
W5 O6 1.72(2) . ?
W5 O7 1.88(2) 6_665 ?
W5 O4 1.93(3) 6_665 ?
W5 O1 2.04(2) 6_665 ?
W5 O19 1.78(2) 3_565 ?
W5 O20 2.26(2) . ?
W6 O15 1.61(5) . ?
W6 O27 1.67(3) 2_665 ?
W6 O27 1.67(3) 3_565 ?
W6 O27 1.67(3) . ?
Sb1 O13 1.97(3) . ?
Sb1 O20 1.989(19) . ?
Sb1 O20 1.989(19) 6_665 ?
Y8 K1 3.399(10) . ?
Y8 O18 2.303(19) . ?
Y8 O18 2.303(19) 5_565 ?
Y8 O12 2.40(3) . ?
Y8 O19 2.42(2) . ?
Y8 O19 2.42(2) 5_565 ?
Y8 O24 2.41(3) . ?
Y8 O27 2.41(4) . ?
Y8 O14 2.36(3) . ?
P1 O14 1.42(3) 3_565 ?
P1 O14 1.42(3) 2_665 ?
P1 O14 1.42(3) . ?
K1 O21 2.40(2) . ?
K1 O21 2.40(2) 5_565 ?
K1 O19 2.27(2) . ?
K1 O19 2.27(2) 5_565 ?
K1 O27 2.58(4) . ?
K1 O47 2.87(15) . ?
O6 Na1 2.37(2) . ?
O7 Na2 2.95(6) . ?
O9 Na2 2.83(6) 14_654 ?
O11 Na2 3.01(6) 6_665 ?
O12 C1 1.22(6) . ?
Na1 O24 2.39(4) 3_565 ?
Na1 O25 2.59(5) . ?
O24 C1 1.20(6) . ?
C1 C2 1.55(7) . ?
O3 Na2 2.40(6) . ?
O29 Na2 2.86(6) . ?
O31 Na2 2.16(7) . ?
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
O18 W1 O13 86.8(10) . . ?
O18 W1 O7 90.4(10) . . ?
O18 W1 O8 93.8(11) . . ?
O18 W1 O11 160.3(9) . 6_665 ?
O7 W1 O13 85.6(8) . . ?
O7 W1 O11 84.4(10) . 6_665 ?
O8 W1 O13 73.2(9) . . ?
O8 W1 O7 158.1(10) . . ?
O8 W1 O11 84.5(11) . 6_665 ?
O11 W1 O13 73.9(9) 6_665 . ?
O2 W1 O13 166.9(10) . . ?
O2 W1 O18 104.2(10) . . ?
O2 W1 O7 101.2(10) . . ?
O2 W1 O8 98.6(11) . . ?
O2 W1 O11 95.4(9) . 6_665 ?
O22 W2 O20 86.4(7) . 6_665 ?
O22 W2 O17 85.5(12) . . ?
O9 W2 O22 101.9(10) . . ?
O9 W2 O10 98.7(10) . . ?
O9 W2 O1 102.3(10) . . ?
O9 W2 O20 171.3(9) . 6_665 ?
O9 W2 O17 97.3(12) . . ?
O10 W2 O22 158.9(8) . . ?
O10 W2 O1 89.1(10) . . ?
O10 W2 O20 73.2(8) . 6_665 ?
O10 W2 O17 87.6(13) . . ?
O1 W2 O22 90.8(9) . . ?
O1 W2 O20 74.8(8) . 6_665 ?
O1 W2 O17 160.4(11) . . ?
O17 W2 O20 85.8(10) . 6_665 ?
O46 W3 O10 85.9(12) . . ?
O46 W3 O4 159.0(12) . . ?
O21 W3 O46 90.8(11) . . ?
O21 W3 O10 159.0(10) . . ?
O21 W3 O4 91.5(9) . . ?
O5 W3 O46 100.4(12) . . ?
O5 W3 O21 103.6(11) . . ?
O5 W3 O10 97.3(10) . . ?
O5 W3 O4 99.3(12) . . ?
O4 W3 O10 84.6(9) . . ?
O22 W4 O13 86.2(7) . . ?
O22 W4 O13 86.2(7) 6_665 . ?
O22 W4 O22 83.0(13) 6_665 . ?
O11 W4 O13 73.9(8) . . ?
O11 W4 O13 73.9(8) 6_665 . ?
O11 W4 O22 89.1(10) . 6_665 ?
O11 W4 O22 159.1(8) 6_665 6_665 ?
O11 W4 O22 89.1(10) 6_665 . ?
O11 W4 O22 159.1(8) . . ?
O11 W4 O11 91.7(15) . 6_665 ?
O33 W4 O13 169.4(14) . . ?
O33 W4 O22 101.7(10) . 6_665 ?
O33 W4 O22 101.7(10) . . ?
O33 W4 O11 98.9(11) . . ?
O33 W4 O11 98.9(11) . 6_665 ?
O6 W5 K1 98.7(8) . 3_565 ?
O6 W5 O7 102.7(9) . 6_665 ?
O6 W5 O4 97.0(9) . 6_665 ?
O6 W5 O1 94.5(9) . 6_665 ?
O6 W5 O19 105.4(10) . 3_565 ?
O6 W5 O20 165.4(8) . . ?
O7 W5 K1 124.9(7) 6_665 3_565 ?
O7 W5 O4 159.0(9) 6_665 6_665 ?
O7 W5 O1 87.5(9) 6_665 6_665 ?
O7 W5 O20 85.2(8) 6_665 . ?
O4 W5 K1 57.7(7) 6_665 3_565 ?
O4 W5 O1 83.9(10) 6_665 6_665 ?
O4 W5 O20 74.1(8) 6_665 . ?
O1 W5 K1 140.5(7) 6_665 3_565 ?
O1 W5 O20 73.4(7) 6_665 . ?
O19 W5 K1 34.2(7) 3_565 3_565 ?
O19 W5 O7 90.9(10) 3_565 6_665 ?
O19 W5 O4 90.7(9) 3_565 6_665 ?
O19 W5 O1 159.8(9) 3_565 6_665 ?
O19 W5 O20 86.4(7) 3_565 . ?
O20 W5 K1 86.3(5) . 3_565 ?
O15 W6 O27 102.1(13) . . ?
O15 W6 O27 102.1(13) . 2_665 ?
O15 W6 O27 102.1(13) . 3_565 ?
O27 W6 O27 115.7(9) 2_665 . ?
O27 W6 O27 115.7(9) 2_665 3_565 ?
O27 W6 O27 115.7(9) 3_565 . ?
O13 Sb1 O20 91.1(8) . 6_665 ?
O13 Sb1 O20 91.1(8) . . ?
O20 Sb1 O20 91.7(11) . 6_665 ?
O18 Y8 K1 106.7(6) 5_565 . ?
O18 Y8 K1 106.7(6) . . ?
O18 Y8 O18 145.9(12) . 5_565 ?
O18 Y8 O12 76.4(6) 5_565 . ?
O18 Y8 O12 76.4(6) . . ?
O18 Y8 O19 142.4(7) 5_565 5_565 ?
O18 Y8 O19 142.4(7) . . ?
O18 Y8 O19 71.0(7) 5_565 . ?
O18 Y8 O19 71.0(7) . 5_565 ?
O18 Y8 O24 89.6(6) . . ?
O18 Y8 O24 89.6(6) 5_565 . ?
O18 Y8 O27 98.1(6) . . ?
O18 Y8 O27 98.1(6) 5_565 . ?
O18 Y8 O14 76.1(6) . . ?
O18 Y8 O14 76.1(6) 5_565 . ?
O12 Y8 K1 155.6(8) . . ?
O12 Y8 O19 123.0(8) . 5_565 ?
O12 Y8 O19 123.0(8) . . ?
O12 Y8 O24 52.2(12) . . ?
O12 Y8 O27 155.3(13) . . ?
O19 Y8 K1 41.9(5) 5_565 . ?
O19 Y8 K1 41.9(5) . . ?
O19 Y8 O19 71.6(9) 5_565 . ?
O24 Y8 K1 103.4(9) . . ?
O24 Y8 O19 81.8(9) . . ?
O24 Y8 O19 81.8(9) . 5_565 ?
O24 Y8 O27 152.5(13) . . ?
O27 Y8 K1 49.2(9) . . ?
O27 Y8 O19 76.0(9) . . ?
O27 Y8 O19 76.0(9) . 5_565 ?
O14 Y8 K1 133.1(9) . . ?
O14 Y8 O12 71.4(12) . . ?
O14 Y8 O19 138.1(6) . . ?
O14 Y8 O19 138.1(6) . 5_565 ?
O14 Y8 O24 123.6(13) . . ?
O14 Y8 O27 83.9(13) . . ?
O14 P1 O14 119.6(4) 3_565 . ?
O14 P1 O14 119.6(4) 2_665 . ?
O14 P1 O14 119.6(4) 2_665 3_565 ?
O21 K1 O21 113.8(11) 5_565 . ?
O21 K1 O27 90.2(7) . . ?
O21 K1 O27 90.2(7) 5_565 . ?
O21 K1 O47 85.9(18) . . ?
O21 K1 O47 85.9(18) 5_565 . ?
O19 K1 O21 157.9(8) 5_565 5_565 ?
O19 K1 O21 83.3(7) . 5_565 ?
O19 K1 O21 83.3(7) 5_565 . ?
O19 K1 O21 157.9(8) . . ?
O19 K1 O19 77.1(10) . 5_565 ?
O19 K1 O27 75.3(8) . . ?
O19 K1 O27 75.3(8) 5_565 . ?
O19 K1 O47 110(2) 5_565 . ?
O19 K1 O47 110(2) . . ?
O27 K1 O47 173(3) . . ?
W1 O13 W1 95.2(11) 6_665 . ?
W1 O13 W4 93.7(9) . . ?
W1 O13 W4 93.7(9) 6_665 . ?
Sb1 O13 W1 114.4(9) . 6_665 ?
Sb1 O13 W1 114.4(9) . . ?
Sb1 O13 W4 136.8(15) . . ?
W1 O18 Y8 143.4(11) . . ?
W2 O22 W4 153.2(11) . . ?
W3 O46 W3 147.6(17) 6_665 . ?
W3 O21 K1 117.3(9) . . ?
W5 O6 Na1 135.4(12) . . ?
W1 O7 Na2 103.0(17) . . ?
W5 O7 W1 147.0(13) 6_665 . ?
W5 O7 Na2 109.9(17) 6_665 . ?
W1 O8 W1 117.7(14) 6_665 . ?
W2 O9 Na2 124.7(14) . 14_654 ?
W2 O10 W3 120.9(11) . . ?
W1 O11 Na2 98.9(15) 6_665 6_665 ?
W4 O11 W1 118.5(10) . 6_665 ?
W4 O11 Na2 114.9(14) . 6_665 ?
C1 O12 Y8 93(3) . . ?
W3 O4 K1 90.6(8) . . ?
W5 O4 W3 117.6(11) 6_665 . ?
W5 O4 K1 89.0(8) 6_665 . ?
W2 O1 W5 118.1(10) . 6_665 ?
W5 O19 Y8 141.9(11) 2_665 . ?
W5 O19 K1 119.7(11) 2_665 . ?
K1 O19 Y8 92.7(7) . . ?
W5 O20 W2 93.7(7) . 6_665 ?
Sb1 O20 W2 137.0(10) . 6_665 ?
Sb1 O20 W5 114.9(9) . . ?
W2 O17 W2 152(2) . 6_665 ?
O6 Na1 O6 92.7(13) . 4 ?
O6 Na1 O24 90.4(9) . 3_565 ?
O6 Na1 O24 90.4(9) 4 3_565 ?
O6 Na1 O25 81.4(10) 4 . ?
O6 Na1 O25 81.4(10) . . ?
O24 Na1 O25 168.0(15) 3_565 . ?
Na1 O24 Y8 135.1(17) 2_665 . ?
C1 O24 Y8 93(3) . . ?
C1 O24 Na1 132(3) . 2_665 ?
O12 C1 C2 124(4) . . ?
O24 C1 O12 122(4) . . ?
O24 C1 C2 114(4) . . ?
W6 O27 Y8 146(2) . . ?
W6 O27 K1 128.5(19) . . ?
Y8 O27 K1 85.8(11) . . ?
P1 O14 Y8 139(2) . . ?
O7 Na2 O11 53.2(10) . 6_665 ?
O9 Na2 O7 78.7(15) 9_565 . ?
O9 Na2 O11 113.2(17) 9_565 6_665 ?
O9 Na2 O29 148(3) 9_565 . ?
O3 Na2 O7 161(2) . . ?
O3 Na2 O9 120(2) . 9_565 ?
O3 Na2 O11 112(3) . 6_665 ?
O3 Na2 O29 50.9(15) . . ?
O29 Na2 O7 115(2) . . ?
O29 Na2 O11 97.1(19) . 6_665 ?
O31 Na2 O7 107(3) . . ?
O31 Na2 O9 105(3) . 9_565 ?
O31 Na2 O11 129(2) . 6_665 ?
O31 Na2 O3 72.7(18) . . ?
O31 Na2 O29 44.6(17) . . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Y8 O12 C1 O24 0.00(2) . . . . ?
Y8 O12 C1 C2 180.000(10) . . . . ?
Y8 O24 C1 O12 0.00(2) . . . . ?
Y8 O24 C1 C2 180.000(16) . . . . ?
K1 W5 O6 Na1 -70.4(17) 3_565 . . . ?
O13 W1 O18 Y8 -133(2) . . . . ?
O13 W4 O11 W1 -0.7(11) . . . 6_665 ?
O13 W4 O11 Na2 115.8(19) . . . 6_665 ?
O22 W2 O9 Na2 -116(2) . . . 14_654 ?
O22 W2 O10 W3 16(4) . . . . ?
O22 W2 O1 W5 -83.8(12) . . . 6_665 ?
O22 W4 O11 W1 -87.0(13) 6_665 . . 6_665 ?
O22 W4 O11 W1 -20(3) . . . 6_665 ?
O22 W4 O11 Na2 97(3) . . . 6_665 ?
O22 W4 O11 Na2 29.5(18) 6_665 . . 6_665 ?
O46 W3 O21 K1 170.5(13) . . . . ?
O5 W3 O21 K1 -88.5(13) . . . . ?
O7 W1 O18 Y8 -48(2) . . . . ?
O7 W5 O6 Na1 58.5(19) 6_665 . . . ?
O8 W1 O18 Y8 154(2) . . . . ?
O9 W2 O22 W4 -126(2) . . . . ?
O9 W2 O10 W3 -176.6(13) . . . . ?
O9 W2 O1 W5 173.8(12) . . . 6_665 ?
O10 W2 O22 W4 42(4) . . . . ?
O10 W2 O9 Na2 69(2) . . . 14_654 ?
O10 W2 O1 W5 75.1(13) . . . 6_665 ?
O10 W3 O21 K1 90(3) . . . . ?
O11 W1 O18 Y8 -122(3) 6_665 . . . ?
O11 W4 O11 W1 72.1(16) 6_665 . . 6_665 ?
O11 W4 O11 Na2 -171.5(15) 6_665 . . 6_665 ?
O4 W3 O21 K1 11.4(12) . . . . ?
O4 W5 O6 Na1 -128.7(17) 6_665 . . . ?
O15 W6 O27 Y8 180.000(11) . . . . ?
O15 W6 O27 K1 0.000(4) . . . . ?
O1 W2 O22 W4 131(2) . . . . ?
O1 W2 O9 Na2 -22(2) . . . 14_654 ?
O1 W2 O10 W3 -74.3(14) . . . . ?
O1 W5 O6 Na1 146.9(17) 6_665 . . . ?
O19 W5 O6 Na1 -36.1(19) 3_565 . . . ?
O20 W2 O22 W4 56(2) 6_665 . . . ?
O20 W2 O10 W3 0.1(11) 6_665 . . . ?
O20 W2 O1 W5 2.2(10) 6_665 . . 6_665 ?
O20 W5 O6 Na1 -180(2) . . . . ?
O17 W2 O22 W4 -30(2) . . . . ?
O17 W2 O9 Na2 157(2) . . . 14_654 ?
O17 W2 O10 W3 86.4(15) . . . . ?
O17 W2 O1 W5 -5(4) . . . 6_665 ?
Na1 O24 C1 O12 180.002(15) 2_665 . . . ?
Na1 O24 C1 C2 0.002(13) 2_665 . . . ?
O27 W6 O27 Y8 -70(2) 3_565 . . . ?
O27 W6 O27 Y8 70(2) 2_665 . . . ?
O27 W6 O27 K1 110(2) 3_565 . . . ?
O27 W6 O27 K1 -110(2) 2_665 . . . ?
O14 P1 O14 Y8 -96(3) 2_665 . . . ?
O14 P1 O14 Y8 96(3) 3_565 . . . ?
O2 W1 O18 Y8 54(2) . . . . ?
O33 W4 O11 W1 171.3(14) . . . 6_665 ?
O33 W4 O11 Na2 -72(2) . . . 6_665 ?
_shelx_res_file
;
TITL
elta800na.res
created by SHELXL-2018/3 at 13:59:44 on 05-Jun-2022
CELL 0.71073 30.5911 30.5911 14.5883 90 90 120
ZERR 3 0.0006 0.0006 0.0004 0 0 0
LATT -3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM +Y-X,+Y,+Z
SYMM +X,+X-Y,+Z
SYMM -Y,-X,+Z
SFAC C H K Na O P Sb W Y
UNIT 18 246 9 63 444 3 9 84 9
DELU
SIMU
EADP O30 Na2
ISOR 0.01 0.02 O20
L.S. 99
PLAN 20
SIZE 0.18 0.18 0.18
TEMP -173.15
CONF
CONN 12 0.8 O25
CONN 6 1.9 K1
CONN 12 1.4 Na1
CONN 12 1 W3
CONN 12 1.3 Y8
MORE -1
BOND $H
fmap 2
acta
SHEL 999 0.85
OMIT -1 1 1
OMIT 0 1 -1
OMIT 0 2 -2
OMIT -2 2 2
OMIT -1 1 -2
OMIT 0 1 2
OMIT -1 4 1
OMIT -4 6 -1
OMIT -2 6 1
REM
REM
REM
WGHT 0.089600
EXTI 0.000051
FVAR 0.03269 0.65196
W1 8 0.485013 0.623516 0.696071 11.00000 0.02048 0.02111 =
0.03667 -0.00181 -0.00435 0.01226
W2 8 0.538968 0.582252 0.400949 11.00000 0.01879 0.02085 =
0.05091 -0.00071 0.00437 0.01105
W3 8 0.484452 0.636598 0.281810 11.00000 0.02724 0.02514 =
0.03581 0.00337 0.00361 0.01209
W4 8 0.482043 0.517957 0.621820 10.50000 0.02611 0.02611 =
0.04578 0.00055 -0.00055 0.01953
W5 8 0.313072 0.456925 0.479951 11.00000 0.01704 0.02200 =
0.04377 0.00221 0.00011 0.00913
W6 8 0.333333 0.666667 0.473446 10.16667 0.02802 0.02802 =
0.03204 0.00000 0.00000 0.01401
SB1 7 0.415528 0.584472 0.488570 10.50000 0.01749 0.01749 =
0.03285 0.00022 -0.00022 0.01027
Y8 9 0.457667 0.728834 0.617162 10.50000 0.01670 0.01509 =
0.04368 -0.00185 -0.00370 0.00835
P1 6 0.333333 0.666667 0.709412 10.16667 0.03120 0.03120 =
0.03716 0.00000 0.00000 0.01560
K1 3 0.470098 0.735049 0.385246 10.50000 0.04856 0.02384 =
0.02692 -0.00035 -0.00069 0.02428
O13 5 0.438090 0.561910 0.595593 10.50000 0.02185 0.02185 =
0.03493 0.00184 -0.00184 0.01342
O18 5 0.449915 0.652993 0.661235 11.00000 0.02330 0.01851 =
0.05382 0.00417 -0.00272 0.01197
O22 5 0.526266 0.558104 0.522024 11.00000 0.01944 0.02586 =
0.05153 -0.00241 -0.00325 0.01833
O46 5 0.431513 0.568487 0.257290 10.50000 0.03199 0.03199 =
0.02798 -0.00427 0.00427 0.01230
O21 5 0.438984 0.653888 0.315647 11.00000 0.01842 0.02286 =
0.04388 0.00197 -0.00252 0.00779
O6 5 0.256908 0.401768 0.497641 11.00000 0.02718 0.02857 =
0.03208 -0.00222 -0.00104 0.01202
O5 5 0.499629 0.658849 0.175555 11.00000 0.05312 0.04026 =
0.02700 0.01421 0.01146 0.02543
O7 5 0.531473 0.655170 0.594620 11.00000 0.02964 0.02300 =
0.05190 -0.01270 -0.00141 0.01015
O8 5 0.429267 0.570733 0.764694 10.50000 0.03453 0.03453 =
0.01927 0.00803 -0.00803 0.02216
O9 5 0.583519 0.567252 0.366395 11.00000 0.03455 0.04094 =
0.04230 0.00439 0.00851 0.02210
O10 5 0.530449 0.607370 0.290717 11.00000 0.03111 0.03769 =
0.04573 0.00174 0.01137 0.02023
O11 5 0.424607 0.487237 0.697346 11.00000 0.05970 0.04264 =
0.02595 0.00967 0.01127 0.03938
O12 5 0.486986 0.743493 0.773092 10.50000 0.03266 0.02969 =
0.04779 -0.00443 -0.00885 0.01633
O4 5 0.538636 0.694394 0.349377 11.00000 0.02260 0.02712 =
0.05156 -0.00512 0.01058 0.00517
O15 5 0.333333 0.666667 0.363130 10.16667 0.04332 0.04332 =
0.02633 0.00000 0.00000 0.02166
O1 5 0.578536 0.648286 0.442621 11.00000 0.01213 0.03049 =
0.04698 0.00212 0.00713 0.00472
O19 5 0.493598 0.793085 0.499409 11.00000 0.01819 0.02262 =
0.04454 -0.00148 -0.00520 0.01489
O20 5 0.389173 0.517518 0.428788 11.00000 0.02014 0.01786 =
0.03781 -0.00111 0.00120 0.01729
O17 5 0.480680 0.519320 0.369867 10.50000 0.03115 0.03115 =
0.05134 -0.00329 0.00329 0.01404
NA1 4 0.187655 0.375311 0.598935 10.50000 0.01654 0.02105 =
0.07110 0.01871 0.00936 0.01053
O24 5 0.543586 0.771793 0.670641 10.50000 0.02291 0.03068 =
0.05239 -0.00270 -0.00541 0.01145
C1 1 0.531325 0.765662 0.749839 10.50000 0.03843 0.01647 =
0.04003 -0.00353 -0.00705 0.01921
C2 1 0.576268 0.788134 0.818071 10.50000 0.02630 0.04643 =
0.04664 -0.00097 -0.00194 0.01315
O25 5 0.149134 0.298267 0.489784 10.50000 0.06373 0.02330 =
0.08255 0.01923 0.00961 0.01165
PART 1
O27 5 0.394889 0.697445 0.497414 10.45000 0.03275 0.01942 =
0.06282 -0.00694 -0.01388 0.01638
PART 0
O3 5 0.675409 0.615927 0.685847 11.00000 0.05368 0.10747 =
0.05144 0.00225 0.00432 0.04937
O26 5 0.613585 0.587253 0.940576 11.00000 0.10193 0.14232 =
0.07337 0.02498 -0.01330 0.09116
O23 5 0.608653 0.539843 0.748549 11.00000 0.09131 0.08705 =
0.18858 0.07903 0.01683 0.03312
O29 5 0.640342 0.582033 0.546086 10.75000 0.11275 0.08352 =
0.07500 -0.02424 0.00629 0.07157
PART 1
O30 5 0.618867 0.646458 0.709056 21.00000 0.02010 0.06280 =
0.09390 -0.04823 -0.01276 0.01562
O14 5 0.386882 0.693441 0.715779 10.50000 0.02502 0.03045 =
0.06844 0.00222 0.00443 0.01251
PART 0
O31 5 0.662975 0.655436 0.528437 10.75000 0.03215 0.05011 =
0.07128 -0.03270 -0.01918 0.01949
PART 1
O47 5 0.544449 0.772225 0.242517 10.25000 0.12750
PART 0
O2 5 0.519372 0.658126 0.783217 11.00000 0.01827 0.04598 =
0.03942 -0.00637 -0.01038 0.01683
O33 5 0.512118 0.487882 0.661434 10.50000 0.03409 0.03409 =
0.06426 0.00480 -0.00480 0.02131
O16 5 0.687825 0.734090 0.486985 11.00000 0.05732 0.11832 =
0.09292 -0.04629 -0.01742 0.06081
O32 5 0.363644 0.636356 0.229658 10.50000 0.07851
PART 2
NA2 4 0.621096 0.649322 0.651554 -21.00000 0.02010 0.06280 =
0.09390 -0.04823 -0.01276 0.01562
O28 5 0.579629 0.789815 0.252070 10.25000 0.04524
PART 0
O34 5 0.504215 0.752108 0.064273 10.50000 0.21373
O39 5 0.459923 0.540077 0.932101 0.22856 0.10318
O37 5 0.388614 0.611386 0.092308 0.23891 0.07653
O38 5 0.480912 0.681271 0.961848 10.25000 0.02037
PART 1
O40 5 0.542458 0.584615 0.000118 11.00000 0.20165
PART 2
O35 5 0.516216 0.612499 -0.000939 11.00000 0.22769
PART 1
O36 5 0.380934 0.619066 0.865963 10.25000 0.07707
O41 5 0.333333 0.666667 1.130786 10.08333 0.19766
PART 2
O42 5 0.333333 0.666667 1.008673 10.08333 0.18564
O43 5 0.381391 0.618609 0.787415 10.25000 0.05078
HKLF 4
REM
REM wR2 = 0.1171, GooF = S = 1.017, Restrained GooF = 0.992 for all data
REM R1 = 0.0452 for 4149 Fo > 4sig(Fo) and 0.0539 for all 4676 data
REM 384 parameters refined using 294 restraints
END
WGHT 0.0895 0.0000
REM Highest difference peak 2.590, deepest hole -3.305, 1-sigma level 0.312
Q1 1 0.3746 0.6873 0.6231 10.50000 0.05 2.59
Q2 1 0.4430 0.7215 0.3957 10.50000 0.05 2.47
Q3 1 0.4175 0.7088 0.4570 10.50000 0.05 1.77
Q4 1 0.6214 0.6135 0.7969 11.00000 0.05 1.65
Q5 1 0.4747 0.6138 -0.0081 11.00000 0.05 1.57
Q6 1 0.4024 0.5976 0.0444 10.50000 0.05 1.46
Q7 1 0.4924 0.5076 0.8952 10.50000 0.05 1.37
Q8 1 0.4752 0.5248 0.8891 10.50000 0.05 1.32
Q9 1 0.6663 0.5783 0.5947 11.00000 0.05 1.30
Q10 1 0.3127 0.5953 0.1577 11.00000 0.05 1.29
Q11 1 0.4056 0.5944 0.5932 10.50000 0.05 1.26
Q12 1 0.3831 0.5373 0.3690 11.00000 0.05 1.24
Q13 1 0.4297 0.6740 0.9082 11.00000 0.05 1.20
Q14 1 0.4652 0.6149 0.6065 11.00000 0.05 1.19
Q15 1 0.4630 0.7315 0.1265 10.50000 0.05 1.17
Q16 1 0.5597 0.7798 0.8580 10.50000 0.05 1.17
Q17 1 0.5026 0.6300 0.1963 11.00000 0.05 1.17
Q18 1 0.4693 0.5012 0.7270 11.00000 0.05 1.14
Q19 1 0.5264 0.5935 0.4975 11.00000 0.05 1.13
Q20 1 0.6484 0.8242 0.3467 10.50000 0.05 1.12
;
_shelx_res_checksum 74617
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9 -20 -1 2177.83 16.80 0
14 -3 -4 53.96 9.66 0
-17 0 1 2094.65 19.33 0
-16 11 0 1590.19 9.79 0
-14 3 1 1220.35 12.52 0
-8 0 1 2030.71 13.20 0
3 -18 0 2389.88 20.70 0
4 -17 0 632.10 11.68 0
-18 2 1 1391.00 15.92 0
-17 3 1 136.23 7.86 0
-4 -11 1 399.09 10.22 0
-3 -10 1 55.75 6.38 0
-3 -7 1 398.92 7.67 0
-19 1 1 485.38 11.85 0
9 4 -4 1465.91 19.86 0
11 -8 -2 1578.04 10.80 0
11 4 -5 384.18 15.92 0
19 -12 -5 477.99 14.79 0
-13 4 1 34.23 5.29 0
-11 3 1 40.20 4.52 0
-6 -1 1 98.53 4.33 0
1 10 -3 480.06 10.69 0
7 0 -2 4688.00 21.83 0
-14 19 -3 40.60 5.87 0
-9 2 1 330.61 6.03 0
-5 12 -2 1290.99 11.21 0
-2 -9 1 2288.68 16.40 0
10 -19 -1 409.01 8.46 0
14 -28 -3 40.91 9.76 0
-19 4 1 231.62 8.89 0
-15 5 1 141.80 6.74 0
-13 16 -2 289.42 5.37 0
0 8 -2 7110.90 26.68 0
3 5 -2 1403.48 12.75 0
8 2 -3 896.91 13.42 0
12 -25 -2 963.98 14.32 0
15 -27 -3 389.88 10.79 0
-18 5 1 138.50 7.52 0
-6 15 -3 1028.87 13.00 0
-1 -11 1 923.38 11.80 0
8 7 -5 125.45 13.15 0
-2 -6 1 1738.00 12.28 0
3 1 -1 21.54 2.71 0
6 -15 0 1032.54 10.98 0
6 7 -4 581.37 13.87 0
8 -2 -2 3213.68 17.58 0
14 -10 -3 396.77 8.76 0
-12 18 -3 478.00 8.92 0
-7 13 -2 673.81 8.27 0
-1 -8 1 1059.46 10.60 0
10 -6 -2 981.40 9.50 0
13 -24 -2 35.62 7.99 0
13 0 -5 1356.51 21.63 0
17 -30 -4 662.03 12.47 0
-10 17 -3 446.44 9.23 0
-8 16 -3 2464.56 17.51 0
-1 -14 1 758.91 12.72 0
5 -19 0 8.60 7.95 0
6 -12 0 463.80 6.53 0
9 -4 -2 2611.34 15.21 0
16 -10 -4 678.90 13.42 0
-11 15 -2 529.18 6.91 0
-9 14 -2 212.68 5.83 0
-3 7 -1 678.40 6.16 0
-2 14 -4 1235.75 17.15 0
-1 11 -3 506.77 10.45 0
9 -23 -1 341.89 11.47 0
11 0 -4 2222.36 22.60 0
-12 5 1 170.55 5.61 0
6 -18 0 2147.17 17.59 0
9 5 -5 438.60 15.89 0
16 -26 -3 422.38 9.40 0
16 -6 -5 521.83 16.12 0
-10 4 1 1155.18 9.25 0
10 -22 -1 891.53 13.28 0
10 -2 -3 818.49 12.52 0
12 -2 -4 128.27 10.11 0
13 -8 -3 164.22 7.73 0
-16 7 1 198.13 6.83 0
-2 9 -2 1155.38 11.13 0
2 8 -3 246.40 8.71 0
4 3 -2 110.65 5.68 0
11 -4 -3 607.06 11.07 0
12 -6 -3 76.66 7.36 0
14 -6 -4 227.35 10.91 0
17 -15 -4 220.44 9.52 0
1 -15 1 655.44 12.11 0
1 11 -4 78.65 9.61 0
6 8 -5 7.93 11.62 0
-12 -5 2 10.88 7.63 0
0 4 -1 845.16 6.81 0
11 -18 -1 10.91 5.10 0
-18 8 1 775.96 10.27 0
-15 -2 2 51.70 8.34 0
-13 -3 2 281.67 9.80 0
-8 3 1 358.97 5.43 0
-3 12 -3 1656.69 16.01 0
1 6 -2 25.17 4.71 0
4 -1 -1 22.97 2.66 0
7 -17 0 56.62 6.59 0
14 -23 -2 64.17 7.14 0
-14 -1 2 679.15 12.10 0
-12 -2 2 267.98 9.08 0
0 -7 1 701.81 8.04 0
7 -14 0 36.57 4.90 0
9 6 -6 39.41 13.77 0
11 -21 -1 92.85 7.89 0
-7 -9 2 680.60 12.47 0
-1 -5 1 1269.62 9.48 0
1 -9 1 1147.02 10.65 0
2 -17 1 493.29 12.11 0
7 -20 0 116.38 9.12 0
13 -27 -2 132.25 10.66 0
15 -3 -6 585.20 19.13 0
-1 12 -4 84.37 9.49 0
2 -11 1 2162.69 15.03 0
7 6 -5 382.55 15.06 0
11 1 -5 1730.70 23.16 0
19 -18 -5 114.00 10.38 0
-18 1 2 195.93 9.12 0
-15 1 2 687.66 11.49 0
-13 0 2 542.94 10.21 0
-6 -8 2 973.88 13.00 0
-5 13 -3 148.38 8.02 0
5 1 -2 1214.08 11.39 0
17 -7 -6 9.26 13.71 0
-17 2 2 51.97 7.44 0
-13 7 1 38.14 4.57 0
-11 -1 2 417.50 8.67 0
-4 10 -2 937.29 9.86 0
3 -16 1 80.54 8.04 0
5 6 -4 150.72 9.91 0
10 4 -6 60.80 14.47 0
22 -19 -7 86.48 15.00 0
-15 8 1 669.30 8.33 0
-9 -2 2 889.25 11.12 0
-5 8 -1 331.66 4.53 0
3 -13 1 46.18 5.76 0
7 1 -3 957.34 13.12 0
8 -19 0 1102.36 13.22 0
11 -24 -1 531.63 12.27 0
-17 9 1 1832.04 12.93 0
-11 6 1 447.45 6.07 0
-5 -7 2 1174.28 12.79 0
-4 -9 2 287.36 8.40 0
5 -3 -1 93.87 2.99 0
7 7 -6 572.12 19.07 0
14 -26 -2 369.55 10.96 0
-6 2 1 45.90 3.18 0
8 -16 0 3630.25 18.09 0
8 4 -5 219.51 12.72 0
14 -5 -5 421.35 14.75 0
22 -32 -6 0.25 0.42 0
-18 4 2 477.29 10.51 0
15 -7 -5 120.26 12.71 0
-10 0 2 1920.75 14.72 0
-2 -13 2 193.43 9.01 0
4 -18 1 93.34 8.75 0
4 -15 1 421.49 9.33 0
6 -1 -2 1160.58 10.83 0
8 -22 0 503.68 12.33 0
-1 7 -2 31.18 4.59 0
2 4 -2 862.29 9.71 0
8 -1 -3 1057.32 13.49 0
15 -11 -4 28.66 9.26 0
19 -14 -6 113.68 14.43 0
-9 15 -3 3582.82 20.37 0
-6 11 -2 673.39 8.38 0
-3 -8 2 1393.57 13.64 0
-2 10 -3 255.67 8.15 0
2 10 -5 1047.87 18.68 0
11 -3 -4 125.85 9.76 0
21 -17 -7 733.02 20.26 0
-17 5 2 12.03 6.37 0
-15 4 2 547.12 9.53 0
-9 5 1 1210.62 8.09 0
-8 -1 2 2706.53 16.61 0
-2 -10 2 1098.03 12.97 0
4 4 -3 425.84 9.70 0
8 5 -6 223.47 15.84 0
12 -23 -1 347.32 10.10 0
-1 -12 2 77.42 7.55 0
3 -10 1 404.57 7.04 0
12 -5 -4 203.18 10.39 0
-11 2 2 936.53 10.51 0
5 -17 1 1959.69 17.33 0
9 -21 0 146.45 9.16 0
13 -7 -4 589.38 12.96 0
-13 17 -3 638.05 9.56 0
-11 16 -3 871.71 11.02 0
0 -14 2 1785.83 17.76 0
1 -6 1 1197.67 8.88 0
1 2 -1 1062.19 7.05 0
4 -12 1 198.20 6.41 0
9 -18 0 4259.80 21.12 0
9 -3 -3 3947.19 22.91 0
14 -4 -6 45.15 13.33 0
12 -26 -1 39.10 9.96 0
-11 -5 3 840.09 13.28 0
-2 5 -1 89.81 3.15 0
6 5 -5 16.36 10.17 0
7 2 -4 89.61 8.88 0
9 3 -6 323.25 16.02 0
10 0 -5 755.59 16.82 0
15 -6 -6 25.35 14.15 0
20 -15 -7 125.30 16.43 0
-16 -1 3 8.45 7.58 0
-8 12 -2 42.10 4.59 0
5 -14 1 161.39 6.81 0
-12 -3 3 121.85 8.07 0
-4 11 -3 940.30 12.22 0
6 -19 1 161.90 9.57 0
-2 -7 2 1077.77 11.29 0
0 -11 2 2233.62 17.14 0
9 4 -7 1181.44 25.42 0
-16 6 2 1114.22 11.91 0
-14 5 2 190.71 6.85 0
-9 16 -4 1901.78 18.39 0
1 -13 2 85.77 6.75 0
5 2 -3 2290.03 18.31 0
11 -2 -5 101.60 10.96 0
19 -13 -7 67.95 15.89 0
-18 7 2 1176.53 12.41 0
-17 1 3 8.52 7.09 0
-3 8 -2 1392.88 11.42 0
3 2 -2 513.54 7.74 0
4 5 -4 74.81 8.58 0
8 -5 -2 1315.81 10.18 0
10 1 -6 48.10 12.74 0
-12 4 2 96.41 5.79 0
1 8 -4 36.17 7.94 0
3 9 -6 469.80 16.47 0
8 0 -4 157.17 9.60 0
23 -34 -9 0.28 0.40 0
-11 -2 3 222.82 8.20 0
2 -15 2 184.78 8.84 0
-7 0 2 4067.50 18.44 0
-2 12 -5 1006.38 17.45 0
-18 3 3 479.57 10.69 0
-16 2 3 247.08 8.94 0
-14 1 3 43.83 7.00 0
-6 12 -3 58.90 6.49 0
11 -1 -6 49.64 12.83 0
13 -6 -5 353.04 13.52 0
-10 3 2 1046.50 10.00 0
-4 12 -4 128.44 9.12 0
3 -17 2 1067.09 14.97 0
-12 0 3 842.41 11.75 0
1 9 -5 129.89 11.43 0
4 6 -5 491.89 13.72 0
7 4 -6 58.56 12.15 0
8 1 -5 199.60 11.70 0
12 -3 -6 326.05 15.08 0
1 10 -6 407.18 15.24 0
5 3 -4 23.47 7.75 0
0 -8 2 6974.49 25.82 0
TITL
CELL 0.71073 30.5911 30.5911 14.5883 90.000 90.000 120.000
ZERR 1.00 0.0006 0.0006 0.0004 0.000 0.000 0.000
SPGR R 3 m
SFAC W Y O NA K SB C H P
UNIT 28 3 60 1 1 3 6 9 1
HKLF 4
END
;
_shelx_hkl_checksum 66420
_olex2_submission_special_instructions 'No special instructions were received'
#######################################################################
#
# This file contains crystal structure data downloaded from the
# Cambridge Structural Database (CSD) hosted by the Cambridge
# Crystallographic Data Centre (CCDC).
#
# Full information about CCDC data access policies and citation
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1
#
# Audit and citation data items may have been added by the CCDC.
# Please retain this information to preserve the provenance of
# this file and to allow appropriate attribution of the data.
#
#######################################################################
data_elta2431_yb
_database_code_depnum_ccdc_archive 'CCDC 2167232'
loop_
_audit_author_name
_audit_author_address
'Elias Tanuhadi'
;University of Vienna
Austria
;
_audit_update_record
;
2022-06-05 deposited with the CCDC. 2022-06-13 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_elta2431_yb
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 349.54 Check
RESPONSE: Sum formula based on elemental analyses and TGA.
;
_vrf_PLAT090_elta2431_yb
;
PROBLEM: Poor Data / Parameter Ratio (Zmax > 18) ........ 5.20 Note
RESPONSE: Sufficient for crystal structure determination.
;
_vrf_PLAT306_elta2431_yb
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O25 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_yb_2
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_yb_3
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O2S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_yb_4
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O6S Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_yb_5
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O28 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_yb_6
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O29 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_yb_7
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O30 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_yb_8
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O31 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT306_elta2431_yb_9
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O38 Check
RESPONSE: Hydrogen atom positions were not reliably detected.
;
_vrf_PLAT342_elta2431_yb
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.09 Ang.
RESPONSE: Unstable C-C bond (disordered) in acetate ligand should not be used to assess bond lengths accuracy.
;
_vrf_PLAT601_elta2431_yb
;
PROBLEM: Unit Cell Contains Solvent Accessible VOIDS of . 106 Ang**3
RESPONSE: Disorder close to heavy atoms.
;
# Added during the CSD deposition process: Sunday 05 June 2022 07:59 PM
# end Validation Reply Form
_audit_creation_date 2022-06-05
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
loop_
_audit_author_email
?
?
_chemical_name_common ?
_chemical_name_systematic ?
_chemical_formula_moiety 'C6 K3 Na21 O148 P Sb3 W28 Yb3, 28.5(O)'
_chemical_formula_sum 'C6 H80 K3 Na21 O147 P Sb3 W28 Yb3'
_chemical_formula_weight 9167.93
_chemical_absolute_configuration .
_chemical_melting_point ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Sb Sb -0.5866 1.5461 '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'
Yb Yb -0.3850 5.5486 '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'
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system trigonal
_space_group_IT_number 160
_space_group_name_H-M_alt 'R 3 m'
_space_group_name_Hall 'R 3 -2"'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
_cell_length_a 30.5334(6)
_cell_length_b 30.5334(6)
_cell_length_c 14.4965(4)
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 11704.3(6)
_cell_formula_units_Z 3
_cell_measurement_reflns_used 100211
_cell_measurement_temperature 100
_cell_measurement_theta_max 30.91
_cell_measurement_theta_min 2.09
_shelx_estimated_absorpt_T_max 0.091
_shelx_estimated_absorpt_T_min 0.091
_exptl_absorpt_coefficient_mu 23.090
_exptl_absorpt_correction_T_max 0.0129
_exptl_absorpt_correction_T_min 0.0025
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(\m~2~-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour 'clear yellow'
_exptl_crystal_colour_lustre clear
_exptl_crystal_colour_primary yellow
_exptl_crystal_density_diffrn 3.902
_exptl_crystal_density_meas ?
_exptl_crystal_density_method 'not measured'
_exptl_crystal_description cube
_exptl_crystal_F_000 12090
_exptl_crystal_recrystallization_method
'evaporation from aqueous buffer solution'
_exptl_crystal_size_max 0.2
_exptl_crystal_size_mid 0.2
_exptl_crystal_size_min 0.2
_exptl_transmission_factor_max ?
_exptl_transmission_factor_min ?
_diffrn_reflns_av_R_equivalents 0.1124
_diffrn_reflns_av_unetI/netI 0.0540
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max 35
_diffrn_reflns_limit_h_min -35
_diffrn_reflns_limit_k_max 35
_diffrn_reflns_limit_k_min -35
_diffrn_reflns_limit_l_max 17
_diffrn_reflns_limit_l_min -17
_diffrn_reflns_number 160304
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full 24.711
_diffrn_reflns_theta_max 24.711
_diffrn_reflns_theta_min 2.085
_diffrn_ambient_temperature 100
_diffrn_detector 'EIGER2 500K'
_diffrn_detector_area_resol_mean 13.33
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details '9595 frames, detector distance = 40 mm'
_diffrn_measurement_device 'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type 'STOE STADIVARI'
_diffrn_measurement_method 'rotation method, \w scans'
_diffrn_radiation_collimation '1.2 0.6 mm diameter'
_diffrn_radiation_monochromator 'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm 270
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_source 'Axo Mo'
_diffrn_source_current 0.830
_diffrn_source_power 0.050
_diffrn_source_type 'Incoatec IuS'
_diffrn_source_voltage 60
_reflns_Friedel_coverage 0.993
_reflns_Friedel_fraction_full 0.999
_reflns_Friedel_fraction_max 0.999
_reflns_number_gt 3713
_reflns_number_total 4704
_reflns_special_details
;
Reflections were merged by SHELXL according to the crystal
class for the calculation of statistics and refinement.
_reflns_Friedel_fraction is defined as the number of unique
Friedel pairs measured divided by the number that would be
possible theoretically, ignoring centric projections and
systematic absences. Completness statistics refer to single and
composite reflections containing twin component 1 only.
;
_reflns_threshold_expression 'I > 2\s(I)'
_computing_cell_refinement
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_collection
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_data_reduction
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_molecular_graphics 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material 'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement 'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution 'XS (Sheldrick, 2008)'
_refine_diff_density_max 1.918
_refine_diff_density_min -1.774
_refine_diff_density_rms 0.336
_refine_ls_abs_structure_details
;
Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack 0.04(3)
_refine_ls_extinction_coef 0.000069(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method 'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref 0.967
_refine_ls_hydrogen_treatment undef
_refine_ls_matrix_type full
_refine_ls_number_parameters 454
_refine_ls_number_reflns 4704
_refine_ls_number_restraints 1039
_refine_ls_R_factor_all 0.0584
_refine_ls_R_factor_gt 0.0456
_refine_ls_restrained_S_all 0.883
_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^)+(0.0857P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme calc
_refine_ls_wR_factor_gt 0.1092
_refine_ls_wR_factor_ref 0.1134
_refine_special_details
;
Refined as a 2-component inversion twin.
;
_olex2_refinement_description
;
1. Twinned data refinement
Scales: 0.9568
0.0432
2. Restrained distances
C1-C2
1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.1 and sigma
for terminal atoms of 0.2
Uanis(O37) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O27) \\sim Ueq, Uanis(O2S) \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(O20) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O1S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O26) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O28) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O6S) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na3) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O38) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O35) \\sim Ueq, Uanis(O31) \\sim Ueq, Uanis(O32) \\sim Ueq, Uanis(O33)
\\sim Ueq, Uanis(O13) \\sim Ueq: with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O40) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O36) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O34) \\sim Ueq, Uanis(O10) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. 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
5. Others
Fixed Sof: Na1(0.5) O5S(0.5) O26(0.6) O4S(0.25) Na3(0.25) O32(0.25) O34(0.25)
O33(0.25) O35(0.25) O37(0.25) O40(0.4)
;
_atom_sites_solution_hydrogens .
_atom_sites_solution_primary direct
_atom_sites_solution_secondary ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.68737(5) 0.54279(5) 0.38141(12) 0.0370(4) Uani 1 1 d . U . . .
W2 W 0.62406(5) 0.48452(5) 0.16432(12) 0.0343(4) Uani 1 1 d . U . . .
W3 W 0.51834(3) 0.48166(3) 0.23810(17) 0.0382(6) Uani 1 2 d S TU P . .
W4 W 0.58264(5) 0.53889(5) 0.46028(13) 0.0387(5) Uani 1 1 d . U . . .
W5 W 0.63697(5) 0.48434(5) 0.58086(12) 0.0381(4) Uani 1 1 d . U . . .
W6 W 0.666667 0.333333 0.3865(3) 0.0361(9) Uani 1 6 d S TU P . .
Yb1 Yb 0.72866(3) 0.45732(7) 0.24369(18) 0.0351(6) Uani 1 2 d S TU P . .
Sb1 Sb 0.58498(5) 0.41502(5) 0.3727(3) 0.0298(8) Uani 1 2 d S TU P . .
K1 K 0.7350(2) 0.4699(4) 0.4774(8) 0.033(3) Uani 1 2 d S TU P . .
P1 P 0.666667 0.333333 0.151(2) 0.039(6) Uani 1 6 d S TU P . .
Na1 Na 0.6489(19) 0.6204(18) 0.165(4) 0.083(11) Uani 0.5 1 d . U P A 2
Na2 Na 0.8118(3) 0.6236(7) 0.2569(18) 0.049(5) Uani 1 2 d S TU P . .
O1 O 0.5177(7) 0.3889(8) 0.433(2) 0.039(6) Uani 1 1 d . U . . .
O2 O 0.5628(6) 0.4372(6) 0.267(3) 0.039(6) Uani 1 2 d S TU P . .
O3 O 0.6953(9) 0.5382(8) 0.510(2) 0.045(5) Uani 1 1 d . U . . .
O4 O 0.7017(7) 0.4931(8) 0.3650(19) 0.037(5) Uani 1 1 d . U . . .
O5 O 0.7425(9) 0.5953(9) 0.364(2) 0.050(6) Uani 1 1 d . U . . .
O5S O 0.652(3) 0.621(2) 0.225(6) 0.071(17) Uani 0.5 1 d . U P B 1
O6 O 0.6552(8) 0.5306(8) 0.267(2) 0.043(5) Uani 1 1 d . U . . .
O7 O 0.6496(9) 0.5784(8) 0.418(2) 0.044(5) Uani 1 1 d . U . . .
O8 O 0.6544(7) 0.4514(8) 0.1966(18) 0.035(5) Uani 1 1 d . U . . .
O9 O 0.6601(9) 0.5183(9) 0.078(2) 0.048(6) Uani 1 1 d . U . . .
O10 O 0.5710(5) 0.4290(5) 0.099(3) 0.040(6) Uani 1 2 d S TU P . .
O11 O 0.5761(11) 0.5129(11) 0.164(2) 0.053(6) Uani 1 1 d . U . A 2
O12 O 0.4872(7) 0.5128(7) 0.200(3) 0.063(8) Uani 1 2 d S TU P A .
O13 O 0.5610(9) 0.5272(8) 0.3428(18) 0.041(5) Uani 1 1 d . U . . .
O14 O 0.5200(6) 0.4800(6) 0.495(3) 0.042(7) Uani 1 2 d S TU P . .
O15 O 0.5706(9) 0.5839(9) 0.494(2) 0.049(6) Uani 1 1 d . U . . .
O16 O 0.6079(9) 0.5304(8) 0.5735(18) 0.037(5) Uani 1 1 d . U . . .
O17 O 0.5686(6) 0.4314(6) 0.603(3) 0.042(7) Uani 1 2 d S TU P . .
O18 O 0.6599(9) 0.4990(10) 0.690(2) 0.048(6) Uani 1 1 d . U . . .
O19 O 0.6535(9) 0.4383(8) 0.543(2) 0.048(6) Uani 1 1 d . U . . .
O20 O 0.666667 0.333333 0.503(6) 0.066(15) Uani 1 6 d S TU P . .
O21 O 0.6999(8) 0.3998(15) 0.365(3) 0.066(9) Uani 1 2 d S TU P . .
O22 O 0.6942(6) 0.3884(13) 0.142(3) 0.058(8) Uani 1 2 d S TU P . .
O23 O 0.7430(7) 0.4859(13) 0.081(3) 0.045(7) Uani 1 2 d S TU P I .
O24 O 0.7703(6) 0.5405(13) 0.191(3) 0.047(7) Uani 1 2 d S TU P I .
O25 O 0.8522(6) 0.7044(12) 0.375(4) 0.067(13) Uani 1 2 d S TU P C 2
O26 O 0.582(2) 0.661(2) 0.276(5) 0.081(15) Uani 0.6 1 d . U P A 1
C1 C 0.7864(10) 0.573(2) 0.044(5) 0.064(14) Uani 1 2 d DS TU P I .
C2 C 0.7647(9) 0.5295(18) 0.113(5) 0.045(9) Uani 1 2 d DS TU P . .
O4S O 0.7892(13) 0.578(3) 0.616(5) 0.038(16) Uani 0.5 2 d S TU P D 2
O1S O 0.7234(14) 0.6401(12) 0.590(3) 0.076(10) Uani 1 1 d . U . . .
O2S O 0.6367(10) 0.3633(10) 0.636(4) 0.095(6) Uani 1 2 d S TU P . .
Na3 Na 0.4611(18) 0.5389(18) 0.037(7) 0.134(14) Uani 0.5 2 d S TU P A 1
O6S O 0.7350(12) 0.6891(11) 0.377(3) 0.071(9) Uani 1 1 d . U . . .
O27 O 0.6160(10) 0.6774(11) 0.175(2) 0.058(6) Uani 1 1 d . U . . .
O28 O 0.4193(12) 0.5807(12) 0.129(5) 0.130(18) Uani 1 2 d S TU P . .
O29 O 0.5378(16) 0.6090(14) 0.114(3) 0.099(11) Uani 1 1 d . U . . .
O31 O 0.584(2) 0.539(2) -0.137(5) 0.18(2) Uani 1 1 d . U . . .
O32 O 0.532(3) 0.468(3) -0.062(10) 0.122(6) Uani 0.5 2 d S TU P E 2
O36 O 0.5221(11) 0.4779(11) 0.134(4) 0.094(12) Uani 1 2 d S TU P A 1
O30 O 0.6554(11) 0.6624(11) 0.334(3) 0.084(11) Uani 1 1 d . U . F 1
O34 O 0.6166(16) 0.3834(16) 0.063(7) 0.07(2) Uani 0.5 2 d S TU P G 1
O33 O 0.510(3) 0.490(3) -0.032(11) 0.126(3) Uani 0.5 2 d S TU P A 1
O35 O 0.623(2) 0.377(2) -0.003(9) 0.088(6) Uani 0.5 2 d S TU P H 2
O37 O 0.498(3) 0.502(3) -0.149(12) 0.15(2) Uani 0.5 2 d S TU P . .
O38 O 0.610(3) 0.471(3) -0.120(7) 0.26(4) Uani 1 1 d . U . . .
O39 O 0.871(3) 0.664(3) 0.361(6) 0.12(3) Uani 0.55(8) 1 d . U . I 1
O40 O 0.701(4) 0.608(3) -0.006(7) 0.09(3) Uani 0.4 1 d . U P J 2
O41 O 0.616(3) 0.6200(19) 0.069(3) 0.146(17) Uani 1 1 d . U . . .
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
W1 0.0219(6) 0.0269(6) 0.0612(13) 0.0028(7) 0.0005(7) 0.0115(5)
W2 0.0273(7) 0.0252(6) 0.0534(12) 0.0059(7) 0.0034(7) 0.0154(5)
W3 0.0311(7) 0.0311(7) 0.0606(19) 0.0009(5) -0.0009(5) 0.0218(8)
W4 0.0242(6) 0.0235(6) 0.0697(13) -0.0036(7) 0.0008(7) 0.0130(5)
W5 0.0296(7) 0.0309(7) 0.0518(12) -0.0039(7) -0.0026(7) 0.0136(6)
W6 0.0319(10) 0.0319(10) 0.044(3) 0.000 0.000 0.0160(5)
Yb1 0.0200(6) 0.0198(9) 0.0656(19) 0.0064(10) 0.0032(5) 0.0099(4)
Sb1 0.0208(10) 0.0208(10) 0.050(3) -0.0001(7) 0.0001(7) 0.0116(11)
K1 0.026(3) 0.052(6) 0.029(8) 0.004(5) 0.002(3) 0.026(3)
P1 0.023(6) 0.023(6) 0.07(2) 0.000 0.000 0.011(3)
Na1 0.093(16) 0.063(13) 0.095(18) -0.007(13) 0.013(13) 0.041(11)
Na2 0.034(7) 0.028(9) 0.083(17) 0.014(9) 0.007(5) 0.014(4)
O1 0.020(10) 0.024(10) 0.075(17) -0.012(11) -0.015(11) 0.012(8)
O2 0.026(9) 0.026(9) 0.064(15) -0.007(6) 0.007(6) 0.012(10)
O3 0.047(12) 0.024(9) 0.066(14) -0.013(9) -0.009(10) 0.019(9)
O4 0.015(9) 0.034(10) 0.059(12) -0.006(9) -0.009(9) 0.009(8)
O5 0.037(11) 0.037(11) 0.074(18) 0.005(11) -0.006(10) 0.018(10)
O5S 0.08(3) 0.03(2) 0.09(4) -0.01(3) 0.04(3) 0.02(2)
O6 0.030(10) 0.033(10) 0.066(13) 0.012(10) 0.008(10) 0.016(8)
O7 0.041(10) 0.025(10) 0.064(16) -0.003(10) -0.003(10) 0.014(9)
O8 0.016(8) 0.026(10) 0.055(15) 0.005(9) -0.005(8) 0.005(8)
O9 0.050(13) 0.039(12) 0.066(16) 0.023(12) 0.013(12) 0.030(10)
O10 0.041(8) 0.041(8) 0.051(13) 0.008(5) -0.008(5) 0.030(9)
O11 0.069(13) 0.062(12) 0.049(15) -0.006(11) -0.004(12) 0.047(12)
O12 0.040(12) 0.040(12) 0.10(2) 0.003(7) -0.003(7) 0.018(14)
O13 0.041(5) 0.041(5) 0.042(5) -0.0002(15) 0.0004(15) 0.021(3)
O14 0.042(8) 0.042(8) 0.047(13) -0.003(7) 0.003(7) 0.025(9)
O15 0.039(12) 0.037(11) 0.062(18) -0.008(11) 0.012(12) 0.011(10)
O16 0.038(10) 0.028(10) 0.035(13) -0.016(9) 0.005(9) 0.008(9)
O17 0.046(8) 0.046(8) 0.042(15) -0.004(6) 0.004(6) 0.028(9)
O18 0.034(12) 0.056(15) 0.060(16) -0.015(11) -0.013(11) 0.027(11)
O19 0.038(12) 0.027(10) 0.070(17) 0.007(11) 0.004(12) 0.009(9)
O20 0.079(19) 0.079(19) 0.04(3) 0.000 0.000 0.039(9)
O21 0.048(14) 0.067(18) 0.09(2) 0.037(16) 0.018(8) 0.033(9)
O22 0.044(13) 0.036(10) 0.09(2) 0.007(14) 0.003(7) 0.018(5)
O23 0.034(11) 0.048(12) 0.057(19) 0.000(12) 0.000(6) 0.024(6)
O24 0.034(12) 0.039(13) 0.068(18) 0.002(11) 0.001(6) 0.019(7)
O25 0.046(16) 0.022(17) 0.13(4) 0.00(2) 0.000(11) 0.011(8)
O26 0.07(2) 0.07(2) 0.07(2) -0.01(2) 0.014(18) 0.013(19)
C1 0.06(2) 0.05(2) 0.08(3) 0.02(2) 0.009(12) 0.027(11)
C2 0.031(15) 0.041(14) 0.067(19) 0.006(12) 0.003(6) 0.020(7)
O4S 0.04(2) 0.05(2) 0.02(3) -0.02(2) -0.011(11) 0.024(12)
O1S 0.10(2) 0.056(15) 0.07(2) -0.016(15) 0.009(16) 0.041(15)
O2S 0.095(6) 0.095(6) 0.096(7) 0.000(2) 0.000(2) 0.048(4)
Na3 0.136(15) 0.136(15) 0.13(2) 0.006(8) -0.006(8) 0.067(14)
O6S 0.074(18) 0.048(14) 0.08(2) 0.021(15) 0.020(15) 0.026(13)
O27 0.058(7) 0.058(7) 0.058(7) 0.0000(16) -0.0001(16) 0.029(4)
O28 0.13(2) 0.13(2) 0.14(3) 0.010(11) -0.010(11) 0.07(2)
O29 0.11(2) 0.075(18) 0.12(4) 0.023(17) 0.01(2) 0.055(18)
O31 0.18(3) 0.18(3) 0.18(3) 0.000(3) 0.000(3) 0.088(13)
O32 0.122(6) 0.122(6) 0.122(7) 0.000(2) 0.000(2) 0.061(4)
O36 0.113(18) 0.113(18) 0.07(2) -0.005(7) 0.005(7) 0.064(19)
O30 0.063(18) 0.047(16) 0.14(3) -0.003(19) 0.05(2) 0.025(14)
O34 0.07(2) 0.07(2) 0.08(3) -0.007(16) 0.007(16) 0.05(2)
O33 0.126(3) 0.126(3) 0.126(4) 0.0000(11) 0.0000(11) 0.0631(19)
O35 0.088(6) 0.088(6) 0.088(7) 0.000(2) 0.000(2) 0.044(4)
O37 0.16(3) 0.16(3) 0.13(2) 0.006(11) -0.006(11) 0.08(2)
O38 0.25(5) 0.26(5) 0.26(5) 0.01(3) 0.00(3) 0.13(3)
O39 0.08(3) 0.09(4) 0.15(5) -0.01(4) -0.04(3) 0.02(3)
O40 0.08(4) 0.09(4) 0.06(4) 0.01(3) 0.01(3) 0.02(3)
O41 0.27(5) 0.12(3) 0.09(3) -0.01(2) -0.01(3) 0.13(4)
_geom_special_details
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O1 2.26(2) 4_665 ?
W1 O3 1.90(3) . ?
W1 O4 1.79(2) . ?
W1 O5 1.66(2) . ?
W1 O6 1.86(3) . ?
W1 O7 2.01(2) . ?
W2 O2 2.26(3) . ?
W2 O6 1.94(3) . ?
W2 O8 1.74(2) . ?
W2 O9 1.64(3) . ?
W2 O10 1.912(19) . ?
W2 O11 2.04(2) . ?
W3 O2 2.39(3) . ?
W3 O11 1.87(3) . ?
W3 O11 1.87(3) 4_665 ?
W3 O12 1.74(4) . ?
W3 O13 2.03(2) 4_665 ?
W3 O13 2.03(2) . ?
W3 O36 1.52(5) . ?
W4 O1 2.33(2) 4_665 ?
W4 O7 1.88(2) . ?
W4 O13 1.80(3) . ?
W4 O14 1.924(11) . ?
W4 O15 1.66(2) . ?
W4 O16 1.89(3) . ?
W5 O1 2.28(3) 4_665 ?
W5 O3 2.00(3) . ?
W5 O16 2.00(2) . ?
W5 O17 1.923(9) . ?
W5 O18 1.70(3) . ?
W5 O19 1.80(2) . ?
W6 O20 1.69(8) . ?
W6 O21 1.78(4) 3_665 ?
W6 O21 1.78(4) 2_655 ?
W6 O21 1.78(4) . ?
Yb1 O4 2.42(2) . ?
Yb1 O4 2.42(2) 5_655 ?
Yb1 O8 2.29(2) 5_655 ?
Yb1 O8 2.29(2) . ?
Yb1 O21 2.32(4) . ?
Yb1 O22 2.34(4) . ?
Yb1 O23 2.47(4) . ?
Yb1 O24 2.33(4) . ?
Sb1 O1 1.99(2) . ?
Sb1 O1 1.99(2) 4_665 ?
Sb1 O2 1.93(4) . ?
K1 O4 2.22(3) . ?
K1 O4 2.22(3) 5_655 ?
K1 O19 2.37(2) . ?
K1 O19 2.37(2) 5_655 ?
K1 O21 2.47(5) . ?
P1 O22 1.46(3) 3_665 ?
P1 O22 1.46(3) 2_655 ?
P1 O22 1.46(3) . ?
Na1 O11 2.90(6) . ?
Na1 O15 2.71(5) 14_654 ?
Na1 O27 2.41(6) . ?
Na1 O41 1.72(7) . ?
Na2 O5 2.41(3) . ?
Na2 O5 2.41(3) 5_655 ?
Na2 O14 2.59(4) 14_654 ?
Na2 O15 2.85(3) 18_554 ?
Na2 O15 2.85(3) 14_654 ?
Na2 O24 2.40(4) . ?
Na2 O39 2.20(8) . ?
Na2 O39 2.20(7) 5_655 ?
O5 O39 1.87(8) 5_655 ?
O12 Na3 2.74(10) . ?
O23 C2 1.24(6) . ?
O24 C2 1.17(7) . ?
O25 O25 0.00(11) 5_655 ?
O26 O27 1.72(7) . ?
C1 C1 0.00000(7) 5_655 ?
C1 C2 1.52(3) . ?
Na3 O28 2.59(12) . ?
Na3 O29 2.51(6) 4_665 ?
Na3 O29 2.51(6) . ?
Na3 O33 2.77(17) . ?
O33 O37 1.8(2) . ?
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
O3 W1 O1 74.4(10) . 4_665 ?
O3 W1 O7 84.8(11) . . ?
O4 W1 O1 86.5(9) . 4_665 ?
O4 W1 O3 88.5(11) . . ?
O4 W1 O6 92.3(11) . . ?
O4 W1 O7 160.2(10) . . ?
O5 W1 O1 166.5(12) . 4_665 ?
O5 W1 O3 96.7(12) . . ?
O5 W1 O4 103.7(11) . . ?
O5 W1 O6 103.6(12) . . ?
O5 W1 O7 95.6(11) . . ?
O6 W1 O1 84.5(10) . 4_665 ?
O6 W1 O3 158.8(10) . . ?
O6 W1 O7 87.4(11) . . ?
O7 W1 O1 73.7(8) . 4_665 ?
O6 W2 O2 84.6(10) . . ?
O6 W2 O11 83.6(10) . . ?
O8 W2 O2 87.9(11) . . ?
O8 W2 O6 90.2(10) . . ?
O8 W2 O10 94.6(11) . . ?
O8 W2 O11 161.7(11) . . ?
O9 W2 O2 169.5(12) . . ?
O9 W2 O6 101.4(12) . . ?
O9 W2 O8 100.6(11) . . ?
O9 W2 O10 100.6(14) . . ?
O9 W2 O11 97.5(11) . . ?
O10 W2 O2 72.3(12) . . ?
O10 W2 O6 156.2(12) . . ?
O10 W2 O11 84.6(12) . . ?
O11 W2 O2 74.4(12) . . ?
O11 W3 O2 74.4(10) . . ?
O11 W3 O2 74.4(10) 4_665 . ?
O11 W3 O11 93.4(17) . 4_665 ?
O11 W3 O13 157.8(10) 4_665 . ?
O11 W3 O13 87.8(11) . . ?
O12 W3 O2 171.5(18) . . ?
O12 W3 O11 100.0(13) . 4_665 ?
O12 W3 O11 100.0(13) . . ?
O12 W3 O13 101.6(13) . 4_665 ?
O12 W3 O13 101.6(13) . . ?
O13 W3 O2 84.7(9) . . ?
O13 W3 O2 84.7(9) 4_665 . ?
O13 W3 O13 83.1(14) . 4_665 ?
O36 W3 O2 92(2) . . ?
O36 W3 O11 51.8(12) . 4_665 ?
O36 W3 O12 79(3) . . ?
O36 W3 O13 138.2(7) . 4_665 ?
O36 W3 O13 138.2(7) . . ?
O7 W4 O1 74.4(9) . 4_665 ?
O7 W4 O14 159.6(12) . . ?
O7 W4 O16 89.0(11) . . ?
O13 W4 O1 85.9(10) . 4_665 ?
O13 W4 O7 89.6(11) . . ?
O13 W4 O14 88.0(14) . . ?
O13 W4 O16 158.8(9) . . ?
O14 W4 O1 85.3(11) . 4_665 ?
O15 W4 O1 169.7(11) . 4_665 ?
O15 W4 O7 100.6(10) . . ?
O15 W4 O13 103.3(13) . . ?
O15 W4 O14 99.7(13) . . ?
O15 W4 O16 97.8(12) . . ?
O16 W4 O1 73.4(10) . 4_665 ?
O16 W4 O14 86.0(13) . . ?
O3 W5 O1 72.2(9) . 4_665 ?
O3 W5 O16 85.5(9) . . ?
O16 W5 O1 72.6(9) . 4_665 ?
O17 W5 O1 85.2(12) . 4_665 ?
O17 W5 O3 157.3(14) . . ?
O17 W5 O16 85.6(11) . . ?
O18 W5 O1 167.9(10) . 4_665 ?
O18 W5 O3 100.3(12) . . ?
O18 W5 O16 97.7(11) . . ?
O18 W5 O17 101.6(14) . . ?
O18 W5 O19 104.6(12) . . ?
O19 W5 O1 85.3(11) . 4_665 ?
O19 W5 O3 90.2(10) . . ?
O19 W5 O16 157.7(12) . . ?
O19 W5 O17 90.3(12) . . ?
O20 W6 O21 100.1(15) . 2_655 ?
O20 W6 O21 100.1(15) . 3_665 ?
O20 W6 O21 100.1(15) . . ?
O21 W6 O21 117.0(9) 3_665 . ?
O21 W6 O21 117.0(9) 2_655 . ?
O21 W6 O21 117.0(9) 3_665 2_655 ?
O4 Yb1 O4 68.9(10) 5_655 . ?
O4 Yb1 O23 124.8(8) . . ?
O4 Yb1 O23 124.8(8) 5_655 . ?
O8 Yb1 O4 72.8(8) . . ?
O8 Yb1 O4 72.8(8) 5_655 5_655 ?
O8 Yb1 O4 141.5(8) 5_655 . ?
O8 Yb1 O4 141.5(8) . 5_655 ?
O8 Yb1 O8 144.3(13) 5_655 . ?
O8 Yb1 O21 100.4(6) . . ?
O8 Yb1 O21 100.4(6) 5_655 . ?
O8 Yb1 O22 76.1(6) . . ?
O8 Yb1 O22 76.1(6) 5_655 . ?
O8 Yb1 O23 74.7(6) . . ?
O8 Yb1 O23 74.7(6) 5_655 . ?
O8 Yb1 O24 88.0(6) 5_655 . ?
O8 Yb1 O24 88.0(6) . . ?
O21 Yb1 O4 73.0(11) . 5_655 ?
O21 Yb1 O4 73.0(11) . . ?
O21 Yb1 O22 88.0(16) . . ?
O21 Yb1 O23 156.9(15) . . ?
O21 Yb1 O24 150.2(16) . . ?
O22 Yb1 O4 139.5(7) . . ?
O22 Yb1 O4 139.5(7) . 5_655 ?
O22 Yb1 O23 69.0(13) . . ?
O22 Yb1 O24 121.9(15) . . ?
O24 Yb1 O4 82.5(11) . . ?
O24 Yb1 O4 82.5(11) . 5_655 ?
O24 Yb1 O23 52.9(14) . . ?
O1 Sb1 O1 91.3(12) 4_665 . ?
O2 Sb1 O1 90.9(10) . . ?
O2 Sb1 O1 90.9(10) . 4_665 ?
O4 K1 O4 76.4(13) . 5_655 ?
O4 K1 O19 156.2(11) . 5_655 ?
O4 K1 O19 82.5(9) 5_655 5_655 ?
O4 K1 O19 82.5(9) . . ?
O4 K1 O19 156.2(11) 5_655 . ?
O4 K1 O21 73.9(10) 5_655 . ?
O4 K1 O21 73.9(10) . . ?
O19 K1 O19 115.5(13) . 5_655 ?
O19 K1 O21 89.9(9) . . ?
O19 K1 O21 89.9(9) 5_655 . ?
O22 P1 O22 119.2(7) 3_665 . ?
O22 P1 O22 119.2(7) . 2_655 ?
O22 P1 O22 119.2(7) 3_665 2_655 ?
O15 Na1 O11 120.3(19) 14_654 . ?
O27 Na1 O11 117(2) . . ?
O27 Na1 O15 123(2) . 14_654 ?
O41 Na1 O11 83(3) . . ?
O41 Na1 O15 123(3) . 14_654 ?
O41 Na1 O27 66(2) . . ?
O5 Na2 O5 88.7(15) 5_655 . ?
O5 Na2 O14 127.4(9) 5_655 14_654 ?
O5 Na2 O14 127.4(9) . 14_654 ?
O5 Na2 O15 168.3(12) . 18_554 ?
O5 Na2 O15 168.3(12) 5_655 14_654 ?
O5 Na2 O15 79.8(8) . 14_654 ?
O5 Na2 O15 79.8(8) 5_655 18_554 ?
O14 Na2 O15 60.3(7) 14_654 18_554 ?
O14 Na2 O15 60.4(7) 14_654 14_654 ?
O15 Na2 O15 111.5(13) 14_654 18_554 ?
O24 Na2 O5 88.4(11) . 5_655 ?
O24 Na2 O5 88.4(11) . . ?
O24 Na2 O14 124.2(17) . 14_654 ?
O24 Na2 O15 93.2(10) . 18_554 ?
O24 Na2 O15 93.2(10) . 14_654 ?
O39 Na2 O5 48(2) . 5_655 ?
O39 Na2 O5 95(3) 5_655 5_655 ?
O39 Na2 O5 95(3) . . ?
O39 Na2 O5 48(2) 5_655 . ?
O39 Na2 O14 88(2) 5_655 14_654 ?
O39 Na2 O14 88(2) . 14_654 ?
O39 Na2 O15 76(3) . 18_554 ?
O39 Na2 O15 131(2) . 14_654 ?
O39 Na2 O15 76(3) 5_655 14_654 ?
O39 Na2 O15 131(2) 5_655 18_554 ?
O39 Na2 O24 136(2) 5_655 . ?
O39 Na2 O24 136(2) . . ?
O39 Na2 O39 66(5) . 5_655 ?
W1 O1 W4 93.7(7) 4_665 4_665 ?
W1 O1 W5 95.0(9) 4_665 4_665 ?
W5 O1 W4 94.1(10) 4_665 4_665 ?
Sb1 O1 W1 114.6(11) . 4_665 ?
Sb1 O1 W4 137.3(12) . 4_665 ?
Sb1 O1 W5 113.3(9) . 4_665 ?
W2 O2 W2 94.6(15) 4_665 . ?
W2 O2 W3 92.7(11) . . ?
W2 O2 W3 92.7(11) 4_665 . ?
Sb1 O2 W2 115.1(10) . 4_665 ?
Sb1 O2 W2 115.1(10) . . ?
Sb1 O2 W3 137.4(18) . . ?
W1 O3 W5 118.0(12) . . ?
W1 O4 Yb1 139.5(14) . . ?
W1 O4 K1 121.2(13) . . ?
K1 O4 Yb1 94.3(8) . . ?
W1 O5 Na2 136.8(16) . . ?
W1 O5 O39 161(3) . 5_655 ?
O39 O5 Na2 60(3) 5_655 . ?
W1 O6 W2 147.7(13) . . ?
W4 O7 W1 118.1(11) . . ?
W2 O8 Yb1 145.9(11) . . ?
W2 O10 W2 120(2) 4_665 . ?
W2 O11 Na1 100.0(15) . . ?
W3 O11 W2 118.5(14) . . ?
W3 O11 Na1 124.7(15) . . ?
W3 O12 Na3 139(3) . . ?
W4 O13 W3 153.0(14) . . ?
W4 O14 W4 149(2) 4_665 . ?
W4 O14 Na2 100.5(10) . 9_565 ?
W4 O14 Na2 100.5(10) 4_665 9_565 ?
W4 O15 Na1 125.8(16) . 9_565 ?
W4 O15 Na2 98.3(10) . 9_565 ?
Na1 O15 Na2 133.0(15) 9_565 9_565 ?
W4 O16 W5 119.9(12) . . ?
W5 O17 W5 148.8(19) 4_665 . ?
W5 O19 K1 116.8(11) . . ?
W6 O21 Yb1 141(3) . . ?
W6 O21 K1 129(2) . . ?
Yb1 O21 K1 90.4(14) . . ?
P1 O22 Yb1 136(3) . . ?
C2 O23 Yb1 86(3) . . ?
Yb1 O24 Na2 137(2) . . ?
C2 O24 Yb1 95(3) . . ?
C2 O24 Na2 128(4) . . ?
C1 C1 C2 90(10) 5_655 . ?
O23 C2 C1 117(6) . . ?
O23 C2 C1 117(6) . 5_655 ?
O24 C2 O23 126(5) . . ?
O24 C2 C1 116(5) . 5_655 ?
O24 C2 C1 116(5) . . ?
C1 C2 C1 0(4) 5_655 . ?
O28 Na3 O12 89(3) . . ?
O28 Na3 O29 80(3) . 4_665 ?
O28 Na3 O29 80(3) . . ?
O28 Na3 O33 170(5) . . ?
O29 Na3 O12 65(2) 4_665 . ?
O29 Na3 O12 65(2) . . ?
O29 Na3 O29 126(4) . 4_665 ?
O29 Na3 O33 96(3) . . ?
O29 Na3 O33 96(3) 4_665 . ?
O33 Na3 O12 81(4) . . ?
O37 O33 Na3 90(8) . . ?
O5 O39 Na2 72(3) 5_655 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 O23 C2 O24 0.00(3) . . . . ?
Yb1 O23 C2 C1 180.000(8) . . . 5_655 ?
Yb1 O23 C2 C1 180.000(8) . . . . ?
Yb1 O24 C2 O23 0.00(3) . . . . ?
Yb1 O24 C2 C1 180.000(11) . . . . ?
Yb1 O24 C2 C1 180.000(11) . . . 5_655 ?
Na2 O24 C2 O23 180.00(2) . . . . ?
Na2 O24 C2 C1 0.000(13) . . . . ?
Na2 O24 C2 C1 0.000(13) . . . 5_655 ?
O1 W1 O4 Yb1 123.9(16) 4_665 . . . ?
O1 W1 O4 K1 -88.4(13) 4_665 . . . ?
O1 W1 O5 Na2 -180(70) 4_665 . . . ?
O1 W1 O5 O39 -29(14) 4_665 . . 5_655 ?
O1 W1 O6 W2 -69(2) 4_665 . . . ?
O1 W4 O7 W1 2.4(13) 4_665 . . . ?
O1 W4 O13 W3 61(3) 4_665 . . . ?
O1 W4 O15 Na1 54(7) 4_665 . . 9_565 ?
O1 W4 O15 Na2 -109(6) 4_665 . . 9_565 ?
O1 W4 O16 W5 0.3(11) 4_665 . . . ?
O1 W5 O19 K1 86.8(14) 4_665 . . . ?
O2 W2 O8 Yb1 -130(3) . . . . ?
O2 W3 O11 W2 2.2(13) . . . . ?
O2 W3 O11 Na1 -126(2) . . . . ?
O3 W1 O4 Yb1 -161.7(16) . . . . ?
O3 W1 O4 K1 -14.0(13) . . . . ?
O3 W1 O5 Na2 132(2) . . . . ?
O3 W1 O5 O39 -77(11) . . . 5_655 ?
O3 W1 O6 W2 -75(4) . . . . ?
O3 W5 O19 K1 14.6(15) . . . . ?
O4 W1 O5 Na2 42(2) . . . . ?
O4 W1 O5 O39 -167(11) . . . 5_655 ?
O4 W1 O6 W2 17(2) . . . . ?
O5 W1 O4 Yb1 -65.1(18) . . . . ?
O5 W1 O4 K1 82.6(15) . . . . ?
O5 W1 O6 W2 122(2) . . . . ?
O6 W1 O4 Yb1 39.5(16) . . . . ?
O6 W1 O4 K1 -172.8(12) . . . . ?
O6 W1 O5 Na2 -54(2) . . . . ?
O6 W1 O5 O39 97(11) . . . 5_655 ?
O6 W2 O8 Yb1 -45(2) . . . . ?
O7 W1 O4 Yb1 128(3) . . . . ?
O7 W1 O4 K1 -84(3) . . . . ?
O7 W1 O5 Na2 -143(2) . . . . ?
O7 W1 O5 O39 8(11) . . . 5_655 ?
O7 W1 O6 W2 -143(2) . . . . ?
O7 W4 O13 W3 135(3) . . . . ?
O7 W4 O15 Na1 -6(2) . . . 9_565 ?
O7 W4 O15 Na2 -168.5(11) . . . 9_565 ?
O7 W4 O16 W5 -73.6(14) . . . . ?
O9 W2 O8 Yb1 57(3) . . . . ?
O10 W2 O8 Yb1 158(3) . . . . ?
O11 W2 O8 Yb1 -115(3) . . . . ?
O11 W3 O11 W2 -70.6(19) 4_665 . . . ?
O11 W3 O11 Na1 161.4(14) 4_665 . . . ?
O12 W3 O11 W2 -171.3(17) . . . . ?
O12 W3 O11 Na1 61(2) . . . . ?
O13 W3 O11 W2 22(4) 4_665 . . . ?
O13 W3 O11 W2 87.3(16) . . . . ?
O13 W3 O11 Na1 -106(3) 4_665 . . . ?
O13 W3 O11 Na1 -40.8(19) . . . . ?
O13 W3 O12 Na3 137.4(7) . . . . ?
O13 W3 O12 Na3 -137.4(7) 4_665 . . . ?
O13 W4 O7 W1 -83.4(15) . . . . ?
O13 W4 O15 Na1 -98(2) . . . 9_565 ?
O13 W4 O15 Na2 99.4(12) . . . 9_565 ?
O13 W4 O16 W5 13(4) . . . . ?
O14 W4 O7 W1 0(5) . . . . ?
O14 W4 O13 W3 -25(3) . . . . ?
O14 W4 O15 Na1 172(2) . . . 9_565 ?
O14 W4 O15 Na2 9.1(16) . . . 9_565 ?
O14 W4 O16 W5 86.6(15) . . . . ?
O15 W4 O7 W1 173.2(16) . . . . ?
O15 W4 O13 W3 -124(3) . . . . ?
O15 W4 O16 W5 -174.2(13) . . . . ?
O16 W4 O7 W1 75.5(15) . . . . ?
O16 W4 O13 W3 49(5) . . . . ?
O16 W4 O15 Na1 85(2) . . . 9_565 ?
O16 W4 O15 Na2 -78.1(11) . . . 9_565 ?
O16 W5 O19 K1 93(3) . . . . ?
O17 W5 O19 K1 171.9(17) . . . . ?
O18 W5 O19 K1 -86.1(17) . . . . ?
O20 W6 O21 Yb1 180.000(11) . . . . ?
O20 W6 O21 K1 0.000(6) . . . . ?
O21 W6 O21 Yb1 -73(2) 2_655 . . . ?
O21 W6 O21 Yb1 73(2) 3_665 . . . ?
O21 W6 O21 K1 107(2) 2_655 . . . ?
O21 W6 O21 K1 -107(2) 3_665 . . . ?
O22 P1 O22 Yb1 99(4) 2_655 . . . ?
O22 P1 O22 Yb1 -99(4) 3_665 . . . ?
C1 C1 C2 O23 -90(100) 5_655 . . . ?
C1 C1 C2 O24 90(100) 5_655 . . . ?
O36 W3 O12 Na3 0.000(16) . . . . ?
_shelx_res_file
;
TITL elta2431_yb_a.res in R3m
elta2431_yb.res
created by SHELXL-2018/3 at 18:46:04 on 05-Jun-2022
REM Old TITL ELTA2431_Yb in R-3m #166
REM SHELXT solution in R3m: R1 0.175, Rweak 0.030, Alpha 0.009
REM 0.000 for 0 systematic absences, Orientation as input
REM Flack x = 0.151 ( 0.016 ) from 1581 Parsons' quotients
REM Formula found by SHELXT: K4 Na9 O33 W31 C96 Cs3
CELL 0.71073 30.5334 30.5334 14.4965 90 90 120
ZERR 3 0.0006 0.0006 0.0004 0 0 0
LATT -3
SYMM -Y,+X-Y,+Z
SYMM +Y-X,-X,+Z
SYMM -Y,-X,+Z
SYMM +Y-X,+Y,+Z
SYMM +X,+X-Y,+Z
SFAC C K Na O P Sb W Yb H
UNIT 18 9 63 441 3 9 84 9 240
EQIV $1 1+Y-X,+Y,+Z
EQIV $2 +X,+X-Y,+Z
DFIX 1.52 C1 C2
ISOR
RIGU
SIMU
ISOR 0.01 0.02 O37
ISOR 0.01 0.02 O17
ISOR 0.01 0.02 O14
ISOR 0.001 0.002 O27 O2S
ISOR 0.01 0.02 O20
ISOR 0.01 0.02 O4S
ISOR 0.01 0.02 O1S
ISOR 0.01 0.02 O26
ISOR 0.01 0.02 Na1
ISOR 0.01 0.02 O28
ISOR 0.01 0.02 O6S
ISOR 0.01 0.02 Na3
ISOR 0.01 0.02 O10
ISOR 0.01 0.02 O38
ISOR 0.001 0.002 O35 O31 O32 O33 O13
ISOR 0.01 0.02 O40
ISOR 0.01 0.02 O36
ISOR 0.01 0.02 O34 O10
L.S. 200
PLAN 20
SIZE 0.2 0.2 0.2
CONF
CONN 12 1.4 Yb1
CONN 12 1.5 K1
CONN 12 1.7 Na2
FREE Na2 C1
FREE Na2 C1_$1
FREE Na2 O25
FREE Na2 O25_$1
FREE W1 K1_$2
FREE W1 K1
CONN 12 1.2 W4
FREE O37 O25
FREE O37 O25_$1
FREE O41 O30
list 4
MORE -1
fmap 2
acta
SHEL 999 0.85
TWIN -1 0 0 0 -1 0 0 0 -1 2
OMIT 0 1 -1
OMIT -1 1 1
OMIT -20 38 11
OMIT 0 1 2
OMIT -1 1 -2
REM
REM
REM
WGHT 0.085700
EXTI 0.000069
BASF 0.04320
FVAR 0.03459
W1 7 0.687370 0.542792 0.381408 11.00000 0.02190 0.02691 =
0.06117 0.00281 0.00048 0.01146
W2 7 0.624058 0.484517 0.164323 11.00000 0.02735 0.02515 =
0.05336 0.00585 0.00336 0.01542
W3 7 0.518336 0.481664 0.238104 10.50000 0.03114 0.03114 =
0.06059 0.00087 -0.00087 0.02184
W4 7 0.582638 0.538891 0.460281 11.00000 0.02424 0.02353 =
0.06970 -0.00363 0.00081 0.01303
W5 7 0.636966 0.484339 0.580862 11.00000 0.02964 0.03095 =
0.05176 -0.00385 -0.00259 0.01360
W6 7 0.666667 0.333333 0.386497 10.16667 0.03193 0.03193 =
0.04450 0.00000 0.00000 0.01597
YB1 8 0.728658 0.457317 0.243689 10.50000 0.01996 0.01983 =
0.06561 0.00641 0.00321 0.00991
SB1 6 0.584983 0.415017 0.372748 10.50000 0.02076 0.02076 =
0.04951 -0.00011 0.00011 0.01164
K1 2 0.734954 0.469907 0.477409 10.50000 0.02577 0.05212 =
0.02935 0.00397 0.00198 0.02606
P1 5 0.666667 0.333333 0.151268 10.16667 0.02300 0.02300 =
0.07187 0.00000 0.00000 0.01150
PART 2
NA1 3 0.648908 0.620435 0.164912 10.50000 0.09282 0.06331 =
0.09528 -0.00743 0.01342 0.04090
PART 0
NA2 3 0.811814 0.623627 0.256856 10.50000 0.03407 0.02767 =
0.08263 0.01383 0.00692 0.01384
O1 4 0.517709 0.388861 0.432876 11.00000 0.02008 0.02441 =
0.07546 -0.01176 -0.01476 0.01245
O2 4 0.562797 0.437203 0.266737 10.50000 0.02621 0.02621 =
0.06394 -0.00663 0.00663 0.01154
O3 4 0.695300 0.538173 0.510443 11.00000 0.04685 0.02433 =
0.06619 -0.01259 -0.00889 0.01929
O4 4 0.701673 0.493144 0.364996 11.00000 0.01473 0.03356 =
0.05897 -0.00582 -0.00858 0.00895
O5 4 0.742533 0.595275 0.363765 11.00000 0.03690 0.03714 =
0.07402 0.00497 -0.00608 0.01751
PART 1
O5S 4 0.651692 0.621052 0.225402 10.50000 0.07798 0.03257 =
0.09195 -0.00587 0.04148 0.01900
PART 0
O6 4 0.655188 0.530572 0.267450 11.00000 0.02993 0.03263 =
0.06617 0.01197 0.00800 0.01647
O7 4 0.649636 0.578416 0.418068 11.00000 0.04067 0.02523 =
0.06414 -0.00316 -0.00266 0.01407
O8 4 0.654400 0.451429 0.196556 11.00000 0.01599 0.02613 =
0.05524 0.00525 -0.00500 0.00455
O9 4 0.660149 0.518321 0.078255 11.00000 0.05021 0.03871 =
0.06597 0.02295 0.01341 0.02982
O10 4 0.570988 0.429012 0.098753 10.50000 0.04057 0.04057 =
0.05097 0.00763 -0.00763 0.02982
PART 2
O11 4 0.576056 0.512915 0.164163 11.00000 0.06898 0.06158 =
0.04854 -0.00587 -0.00436 0.04742
PART 0
O12 4 0.487150 0.512850 0.200073 10.50000 0.04039 0.04039 =
0.10476 0.00299 -0.00299 0.01754
O13 4 0.560957 0.527182 0.342756 11.00000 0.04140 0.04130 =
0.04169 -0.00023 0.00040 0.02113
O14 4 0.519968 0.480032 0.494790 10.50000 0.04218 0.04218 =
0.04721 -0.00295 0.00295 0.02470
O15 4 0.570569 0.583864 0.493772 11.00000 0.03864 0.03682 =
0.06154 -0.00779 0.01163 0.01135
O16 4 0.607934 0.530369 0.573483 11.00000 0.03796 0.02805 =
0.03545 -0.01642 0.00459 0.00849
O17 4 0.568575 0.431425 0.602631 10.50000 0.04552 0.04552 =
0.04162 -0.00368 0.00368 0.02791
O18 4 0.659896 0.498990 0.689866 11.00000 0.03378 0.05590 =
0.05981 -0.01522 -0.01284 0.02668
O19 4 0.653483 0.438258 0.542798 11.00000 0.03813 0.02685 =
0.07030 0.00713 0.00446 0.00943
O20 4 0.666667 0.333333 0.502819 10.16667 0.07866 0.07866 =
0.04071 0.00000 0.00000 0.03933
O21 4 0.699876 0.399752 0.364902 10.50000 0.04774 0.06669 =
0.08881 0.03698 0.01849 0.03334
O22 4 0.694178 0.388355 0.142275 10.50000 0.04408 0.03628 =
0.09250 0.00696 0.00348 0.01814
O23 4 0.742974 0.485948 0.081301 10.50000 0.03431 0.04806 =
0.05723 -0.00012 -0.00006 0.02403
O24 4 0.770274 0.540549 0.190661 10.50000 0.03421 0.03870 =
0.06826 0.00191 0.00095 0.01935
PART 2
O25 4 0.852182 0.704364 0.374779 10.50000 0.04586 0.02217 =
0.12517 -0.00038 -0.00019 0.01108
PART 1
O26 4 0.582209 0.661125 0.276146 10.60000 0.07124 0.06747 =
0.07407 -0.01344 0.01415 0.01302
PART 0
C1 1 0.786403 0.572806 0.044310 10.50000 0.05599 0.05433 =
0.08026 0.01714 0.00857 0.02717
C2 1 0.764738 0.529475 0.112766 10.50000 0.03108 0.04091 =
0.06668 0.00562 0.00281 0.02046
PART 2
O4S 4 0.789180 0.578360 0.615501 10.25000 0.04469 0.04759 =
0.02336 -0.02157 -0.01078 0.02379
PART 0
O1S 4 0.723384 0.640067 0.590065 11.00000 0.09847 0.05637 =
0.07446 -0.01627 0.00865 0.04064
O2S 4 0.636710 0.363290 0.636149 10.50000 0.09522 0.09522 =
0.09580 0.00002 -0.00002 0.04794
PART 1
NA3 3 0.461108 0.538892 0.036978 10.25000 0.13558 0.13558 =
0.12895 0.00560 -0.00560 0.06746
PART 0
O6S 4 0.735012 0.689084 0.377493 11.00000 0.07391 0.04819 =
0.08327 0.02051 0.02042 0.02567
O27 4 0.615981 0.677367 0.174827 11.00000 0.05781 0.05784 =
0.05811 0.00004 -0.00014 0.02910
O28 4 0.419294 0.580706 0.129376 10.50000 0.12665 0.12665 =
0.14385 0.01045 -0.01045 0.06932
O29 4 0.537759 0.608975 0.113954 11.00000 0.11281 0.07456 =
0.11879 0.02263 0.00990 0.05477
O31 4 0.583939 0.538651 -0.136941 11.00000 0.17789 0.17713 =
0.17752 -0.00021 0.00008 0.08839
PART 2
O32 4 0.531570 0.468430 -0.062138 10.25000 0.12237 0.12237 =
0.12226 0.00003 -0.00003 0.06116
PART 1
O36 4 0.522146 0.477854 0.133887 10.50000 0.11298 0.11298 =
0.06693 -0.00536 0.00536 0.06449
O30 4 0.655429 0.662360 0.333765 11.00000 0.06299 0.04659 =
0.13860 -0.00346 0.05075 0.02466
O34 4 0.616647 0.383353 0.062772 10.25000 0.07327 0.07327 =
0.07674 -0.00693 0.00693 0.04597
O33 4 0.510041 0.489959 -0.032084 10.25000 0.12639 0.12639 =
0.12637 -0.00005 0.00005 0.06315
PART 2
O35 4 0.622992 0.377008 -0.002707 10.25000 0.08783 0.08783 =
0.08776 0.00003 -0.00003 0.04409
PART 0
O37 4 0.497707 0.502293 -0.149339 10.25000 0.15908 0.15908 =
0.13478 0.00584 -0.00584 0.07847
O38 4 0.609754 0.471118 -0.119938 11.00000 0.25052 0.26201 =
0.25735 0.01131 -0.00397 0.13061
PART 1
O39 4 0.871121 0.663727 0.361177 0.55002 0.08041 0.08598 =
0.15053 -0.01322 -0.04070 0.01821
PART 2
O40 4 0.700858 0.608237 -0.005605 10.40000 0.08403 0.08599 =
0.06479 0.00808 0.00501 0.01669
PART 0
O41 4 0.615662 0.619955 0.068860 11.00000 0.26899 0.12469 =
0.08931 -0.00762 -0.00904 0.13292
HKLF 4
REM elta2431_yb_a.res in R3m
REM wR2 = 0.1134, GooF = S = 0.967, Restrained GooF = 0.883 for all data
REM R1 = 0.0456 for 3713 Fo > 4sig(Fo) and 0.0584 for all 4704 data
REM 454 parameters refined using 1039 restraints
END
WGHT 0.0784 0.0000
REM Highest difference peak 1.918, deepest hole -1.774, 1-sigma level 0.336
Q1 1 0.7205 0.4410 0.4730 10.50000 0.05 1.67
Q2 1 0.5904 0.4096 0.4809 10.50000 0.05 1.59
Q3 1 0.6866 0.3732 0.2339 10.50000 0.05 1.57
Q4 1 0.6403 0.4811 0.2654 11.00000 0.05 1.49
Q5 1 0.5721 0.4279 0.3753 10.50000 0.05 1.48
Q6 1 0.7488 0.4977 0.1814 10.50000 0.05 1.46
Q7 1 0.5495 0.4505 0.2630 10.50000 0.05 1.45
Q8 1 0.5359 0.3800 0.0630 11.00000 0.05 1.40
Q9 1 0.6023 0.5047 0.2280 11.00000 0.05 1.39
Q10 1 0.6667 0.3333 -0.1489 10.16667 0.05 1.35
Q11 1 0.6778 0.6106 -0.0132 11.00000 0.05 1.35
Q12 1 0.6130 0.3870 0.7632 10.50000 0.05 1.33
Q13 1 0.5496 0.4941 0.4146 11.00000 0.05 1.31
Q14 1 0.5122 0.3738 0.4780 11.00000 0.05 1.29
Q15 1 0.5253 0.4203 0.1222 11.00000 0.05 1.29
Q16 1 0.6231 0.5333 0.4691 11.00000 0.05 1.28
Q17 1 0.6797 0.4813 -0.0736 11.00000 0.05 1.26
Q18 1 0.6547 0.4722 0.4926 11.00000 0.05 1.25
Q19 1 0.6165 0.4721 0.6815 11.00000 0.05 1.21
Q20 1 0.5754 0.4246 0.0448 10.50000 0.05 1.21
;
_shelx_res_checksum 17194
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