# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_alw6sch2oh

_database_code_depnum_ccdc_archive 'CCDC 1571065'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_audit_creation_date             2017-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C10 H18 Al2 K6 Na5.8 O77.87 W12), 1.67(O), 1(Na0.1 O0.4)'
_chemical_formula_sum            'C5 H41 Al K3 Na3 O41 W6'
_chemical_formula_weight         2073.73
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Al W C O Na K'
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'
Al Al 0.0645 0.0514 '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'
W W -0.8490 6.8722 '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           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 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, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'

_cell_length_a                   13.1725(7)
_cell_length_b                   13.1725(7)
_cell_length_c                   16.5832(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2491.9(3)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    3335
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.6080
_cell_measurement_theta_min      3.9320
_shelx_estimated_absorpt_T_max   0.331
_shelx_estimated_absorpt_T_min   0.331
_exptl_absorpt_coefficient_mu    14.186
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63459
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.764
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1892
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0280
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6632
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         3.572
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -30.00  42.00   1.00    9.19    --  -11.85  38.00-150.00   72
  2  ω    -39.00   5.00   1.00    9.19    --  -11.85  50.00 -64.00   44
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0279519000
_diffrn_orient_matrix_UB_12      0.0360869000
_diffrn_orient_matrix_UB_13      -0.0338948000
_diffrn_orient_matrix_UB_21      0.0266551000
_diffrn_orient_matrix_UB_22      0.0498693000
_diffrn_orient_matrix_UB_23      0.0255688000
_diffrn_orient_matrix_UB_31      0.0486432000
_diffrn_orient_matrix_UB_32      -0.0084573000
_diffrn_orient_matrix_UB_33      0.0055663000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1534
_reflns_number_total             1675
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.020
_refine_diff_density_min         -1.350
_refine_diff_density_rms         0.208
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         1675
_refine_ls_number_restraints     64
_refine_ls_R_factor_all          0.0322
_refine_ls_R_factor_gt           0.0287
_refine_ls_restrained_S_all      1.131
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0423P)²+5.4868P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0786
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H3 of O5WA
 At 1.5 times of:
  H7 of O7
2. Restrained distances
 C3-H3
 0.97 with sigma of 0.02
 O7-C3
 1.43 with sigma of 0.02
 H3-C2
 2.06 with sigma of 0.04
 H3-O7
 1.98 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Uanis(O5WB) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O2W) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Na3) \\sim Ueq, Uanis(O4W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O1W) \\sim Ueq, Uanis(Na4B) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(Na4A) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Na4C) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O3WA) \\sim Ueq, Uanis(O3WB) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(O8WB) = Uanis(O8WA)
4. Others
 Fixed Sof: H1a(0.5) H1b(0.5) O7(0.16666) H7(0.16667) O8WA(0.3) O8WB(0.2)
 O5WB(0.05555) Na3(0.08333) O4W(0.08334) O5WA(0.02777) H3(0.33333) O9W(0.25)
 O2W(0.08333) O1W(0.01667) Na4B(0.03333) Na4C(0.01667) O3WA(0.06667)
 Na4A(0.03333) O3WB(0.08333)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b)
5.b Tetrahedral OH refined with riding coordinates:
 O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.41900(2) 0.09065(2) 0.17853(2) 0.03056(15) Uani 1 1 d . . . . .
Al1 Al 0.6667 0.3333 0.1779(2) 0.0224(10) Uani 1 6 d S T P . .
K1 K 0.3622(3) 0.18111(15) -0.03024(16) 0.0564(7) Uani 1 2 d S T P C .
Na1 Na 0.6667 0.3333 -0.1137(5) 0.0449(18) Uani 1 6 d S T P C .
O2 O 0.7403(3) 0.4806(5) 0.1286(4) 0.0269(14) Uani 1 2 d S T P . .
O1 O 0.5967(3) 0.1934(6) 0.2472(4) 0.0292(15) Uani 1 2 d S T P A .
O3 O 0.3723(6) 0.1861(3) 0.2392(4) 0.0352(16) Uani 1 2 d S T P . .
O4 O 0.5299(3) 0.0597(6) 0.1229(4) 0.0317(15) Uani 1 2 d S T P . .
O6 O 0.3106(5) 0.0313(5) 0.1052(3) 0.0428(13) Uani 1 1 d . . . . .
O5 O 0.3740(4) -0.0174(5) 0.2534(3) 0.0429(13) Uani 1 1 d . . . . .
C3 C 0.6667 0.3333 0.4540(9) 0.035(4) Uani 1 6 d DS T P . .
C2 C 0.6667 0.3333 0.3606(9) 0.032(4) Uani 1 6 d DS T P A .
C1 C 0.6028(5) 0.2056(9) 0.3337(5) 0.036(2) Uani 1 2 d S T P . .
H1A H 0.6429 0.1668 0.3555 0.043 Uiso 0.5 1 calc R . . A .
H1B H 0.5239 0.1668 0.3555 0.043 Uiso 0.5 1 calc R . . . .
O7 O 0.5523(16) 0.2761(8) 0.4872(12) 0.064(7) Uani 0.3333 2 d DS T P A 1
H7 H 0.5435 0.2210 0.5152 0.096 Uiso 0.1667 1 calc R . . A 1
O6W O 0.5778(3) 0.1556(7) -0.0373(4) 0.048(2) Uani 1 2 d S T P C .
O7W O 0.7546(4) 0.2454(4) -0.1915(6) 0.062(2) Uani 1 2 d S T P . .
Na2 Na 0.6667 0.3333 0.6593(12) 0.173(9) Uani 1 6 d S T P . .
O8WA O 0.5520(10) 0.4480(10) 0.6149(12) 0.095(7) Uani 0.6 2 d S T P B 1
O8WB O 0.482(4) 0.370(4) 0.604(3) 0.095(7) Uani 0.2 1 d . . . B 2
O5WB O 0.092(5) 0.092(5) 0.0000 0.044(2) Uani 0.1111 2 d S TU P C 2
Na3 Na 0.117(3) 0.0587(14) 0.170(2) 0.062(7) Uani 0.1667 2 d S TU P C 2
O4W O -0.124(7) -0.062(4) 0.184(5) 0.090(16) Uani 0.1667 2 d S TU P C 2
O5WA O 0.0000 0.0000 0.0000 0.041(13) Uani 0.3332 12 d S T P D 1
H3 H 0.7073(12) 0.2927(12) 0.471(3) 0.050 Uiso 0.6667 2 d DRS T P E 2
O10W O 0.270(3) 0.1352(13) 0.3901(14) 0.295(16) Uani 1 2 d S T P . .
O9W O 0.365(4) 0.365(4) 0.5000 0.21(2) Uani 0.5 2 d S T P . .
O2W O 0.165(3) -0.165(3) 0.372(5) 0.11(2) Uani 0.1667 2 d S TU P F 1
O1W O 0.0000 0.0000 0.5000 0.11(4) Uani 0.2 12 d S TU P F 1
Na4B Na 0.029(5) -0.029(5) 0.444(6) 0.10(3) Uani 0.0667 2 d S TU P C 2
Na4C Na 0.0000 0.0000 0.384(11) 0.09(3) Uani 0.1 6 d S TU P G 3
O3WA O 0.085(4) -0.085(4) 0.241(7) 0.08(3) Uani 0.1333 2 d S TU P H 3
Na4A Na 0.038(7) -0.038(7) 0.341(7) 0.13(4) Uani 0.0667 2 d S TU P F 1
O3WB O 0.107(4) -0.107(4) 0.300(6) 0.09(2) Uani 0.1667 2 d S TU P C 2


_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 W1 3.1311(6) 11 ?
W1 K1 3.854(2) . ?
W1 O2 2.109(4) 2_655 ?
W1 O1 2.333(5) . ?
W1 O3 1.936(4) . ?
W1 O4 1.935(3) . ?
W1 O6 1.736(5) . ?
W1 O5 1.754(5) . ?
Al1 O2 1.869(6) 3_665 ?
Al1 O2 1.869(6) 2_655 ?
Al1 O2 1.869(6) . ?
Al1 O1 1.967(7) . ?
Al1 O1 1.967(7) 3_665 ?
Al1 O1 1.967(7) 2_655 ?
K1 Na1 3.739(4) . ?
K1 O2 3.186(7) 2_655 ?
K1 O6 2.740(6) 9 ?
K1 O6 2.740(6) 4 ?
K1 O6 2.839(6) . ?
K1 O6 2.839(6) 11 ?
K1 O6W 3.024(3) 3_665 ?
K1 O6W 3.024(3) . ?
K1 O7W 3.050(11) 3_665 ?
K1 O5WB 3.18(5) . ?
K1 O5WB 3.18(5) 8 ?
K1 O5WB 3.18(5) 11 ?
Na1 K1 3.739(4) 3_665 ?
Na1 K1 3.739(4) 2_655 ?
Na1 O6W 2.391(9) . ?
Na1 O6W 2.391(9) 3_665 ?
Na1 O6W 2.391(9) 2_655 ?
Na1 O7W 2.385(9) . ?
Na1 O7W 2.385(9) 2_655 ?
Na1 O7W 2.385(9) 3_665 ?
Na1 Na2 3.76(2) 1_554 ?
O2 W1 2.109(4) 12_665 ?
O2 W1 2.109(4) 3_665 ?
O2 K1 3.186(7) 3_665 ?
O1 W1 2.333(5) 10_655 ?
O1 C1 1.440(11) . ?
O3 W1 1.936(4) 11 ?
O4 W1 1.935(3) 10_655 ?
O6 K1 2.740(6) 8 ?
O6 Na3 2.95(3) 11 ?
O6 Na3 2.95(3) . ?
C3 C2 1.55(2) . ?
C3 O7 1.417(17) . ?
C3 O7 1.417(17) 3_665 ?
C3 O7 1.417(17) 2_655 ?
C2 C1 1.524(11) . ?
C2 C1 1.524(12) 2_655 ?
C2 C1 1.524(11) 3_665 ?
O6W K1 3.024(3) 2_655 ?
O7W K1 3.050(11) 2_655 ?
Na2 Na1 3.76(2) 1_556 ?
Na2 O7W 3.185(18) 2_656 ?
Na2 O7W 3.185(18) 1_556 ?
Na2 O8WA 2.72(2) 2_655 ?
Na2 O8WA 2.72(2) 3_665 ?
Na2 O8WA 2.72(2) . ?
Na2 O8WB 2.86(5) . ?
Na2 O8WB 2.86(5) 10_655 ?
Na2 O8WB 2.86(5) 12_665 ?
Na2 O8WB 2.86(5) 3_665 ?
Na2 O8WB 2.86(5) 2_655 ?
Na2 O8WB 2.86(5) 11 ?
O5WB K1 3.18(5) 9 ?
O5WB Na3 2.90(3) . ?
O5WB Na3 2.90(3) 11 ?
O5WB Na3 2.90(3) 9 ?
Na3 K1 4.325(18) 9 ?
Na3 O6 2.95(3) 11 ?
Na3 O5WB 2.90(3) 11 ?
Na3 O5WB 2.90(3) 8 ?
Na3 O4W 1.40(5) 3 ?
Na3 O4W 2.76(8) . ?
Na3 O4W 1.40(5) 10 ?
Na3 O3WB 3.03(9) . ?
O4W O4W 0.00(19) 11 ?
O10W Na4B 2.95(4) 2 ?
O10W Na4B 2.95(4) 11 ?
O10W Na4B 2.95(4) . ?
O10W Na4A 2.88(6) . ?
O10W Na4A 2.88(6) 2 ?
O10W Na4A 2.88(6) 11 ?
O2W Na4A 2.95(17) . ?
O1W Na4A 2.78(13) 8_556 ?
O1W Na4A 2.78(13) 2 ?
O1W Na4A 2.78(13) 9_556 ?
O1W Na4A 2.78(13) 3 ?
O1W Na4A 2.78(13) 11 ?
O1W Na4A 2.78(13) 7_556 ?
O1W Na4A 2.78(13) . ?
O1W Na4A 2.78(13) 10 ?
Na4B O10W 2.95(4) 3 ?
Na4B O3WB 2.98(12) . ?
Na4C Na4C 0.00000(2) 3 ?
Na4C Na4C 3.9(4) 7_556 ?
Na4C O3WA 3.06(16) 3 ?
O3WA Na4C 3.06(16) 3 ?
Na4A O4W 2.65(15) 10 ?
Na4A O10W 2.88(6) 3 ?
O3WB Na3 3.03(9) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
W1 W1 K1 66.035(17) 11 . ?
O2 W1 W1 42.08(12) 2_655 11 ?
O2 W1 K1 55.73(18) 2_655 . ?
O2 W1 O1 70.2(2) 2_655 . ?
O1 W1 W1 85.49(13) . 11 ?
O1 W1 K1 123.56(16) . . ?
O3 W1 W1 36.03(15) . 11 ?
O3 W1 K1 95.29(18) . . ?
O3 W1 O2 75.7(2) . 2_655 ?
O3 W1 O1 85.5(3) . . ?
O4 W1 W1 126.0(2) . 11 ?
O4 W1 K1 85.45(18) . . ?
O4 W1 O2 83.9(2) . 2_655 ?
O4 W1 O1 73.2(2) . . ?
O4 W1 O3 154.6(3) . . ?
O6 W1 W1 92.24(17) . 11 ?
O6 W1 K1 42.84(18) . . ?
O6 W1 O2 98.1(2) . 2_655 ?
O6 W1 O1 164.7(2) . . ?
O6 W1 O3 101.5(3) . . ?
O6 W1 O4 96.2(2) . . ?
O6 W1 O5 105.2(3) . . ?
O5 W1 W1 129.98(18) . 11 ?
O5 W1 K1 147.97(18) . . ?
O5 W1 O2 156.1(3) . 2_655 ?
O5 W1 O1 87.7(2) . . ?
O5 W1 O3 94.1(2) . . ?
O5 W1 O4 98.7(3) . . ?
O2 Al1 O2 102.3(3) 3_665 2_655 ?
O2 Al1 O2 102.3(3) . 2_655 ?
O2 Al1 O2 102.3(3) 3_665 . ?
O2 Al1 O1 170.2(3) 3_665 3_665 ?
O2 Al1 O1 170.2(3) 2_655 2_655 ?
O2 Al1 O1 83.75(19) . 2_655 ?
O2 Al1 O1 83.75(19) 2_655 3_665 ?
O2 Al1 O1 83.75(19) . 3_665 ?
O2 Al1 O1 83.75(19) 3_665 2_655 ?
O2 Al1 O1 83.75(19) 3_665 . ?
O2 Al1 O1 83.75(19) 2_655 . ?
O2 Al1 O1 170.2(3) . . ?
O1 Al1 O1 89.3(3) . 3_665 ?
O1 Al1 O1 89.3(3) 2_655 3_665 ?
O1 Al1 O1 89.3(3) . 2_655 ?
O2 K1 Na1 77.48(17) 2_655 . ?
O6 K1 Na1 119.05(16) . . ?
O6 K1 Na1 98.79(14) 9 . ?
O6 K1 Na1 98.79(14) 4 . ?
O6 K1 Na1 119.05(16) 11 . ?
O6 K1 O2 57.51(14) . 2_655 ?
O6 K1 O2 124.69(12) 9 2_655 ?
O6 K1 O2 124.69(13) 4 2_655 ?
O6 K1 O2 57.51(14) 11 2_655 ?
O6 K1 O6 79.30(17) 4 . ?
O6 K1 O6 110.5(3) 4 9 ?
O6 K1 O6 79.30(17) 9 11 ?
O6 K1 O6 139.5(2) 9 . ?
O6 K1 O6 70.3(2) . 11 ?
O6 K1 O6 139.5(2) 4 11 ?
O6 K1 O6W 137.8(2) 4 3_665 ?
O6 K1 O6W 77.66(19) 9 3_665 ?
O6 K1 O6W 122.2(2) . 3_665 ?
O6 K1 O6W 82.24(18) . . ?
O6 K1 O6W 122.2(2) 11 . ?
O6 K1 O6W 137.8(2) 9 . ?
O6 K1 O6W 82.24(18) 11 3_665 ?
O6 K1 O6W 77.66(19) 4 . ?
O6 K1 O7W 142.50(13) . 3_665 ?
O6 K1 O7W 76.61(15) 4 3_665 ?
O6 K1 O7W 142.50(13) 11 3_665 ?
O6 K1 O7W 76.61(15) 9 3_665 ?
O6 K1 O5WB 83.9(8) 4 . ?
O6 K1 O5WB 83.9(8) 9 8 ?
O6 K1 O5WB 77.5(4) 11 11 ?
O6 K1 O5WB 64.2(6) . 8 ?
O6 K1 O5WB 77.5(4) . . ?
O6 K1 O5WB 65.2(6) 4 11 ?
O6 K1 O5WB 83.9(8) 9 11 ?
O6 K1 O5WB 64.2(6) . 11 ?
O6 K1 O5WB 64.2(6) 11 . ?
O6 K1 O5WB 77.5(4) 11 8 ?
O6 K1 O5WB 65.2(6) 9 . ?
O6 K1 O5WB 65.2(6) 4 8 ?
O6W K1 Na1 39.67(16) . . ?
O6W K1 Na1 39.67(16) 3_665 . ?
O6W K1 O2 64.79(18) . 2_655 ?
O6W K1 O2 64.79(18) 3_665 2_655 ?
O6W K1 O6W 71.0(3) . 3_665 ?
O6W K1 O7W 64.85(19) . 3_665 ?
O6W K1 O7W 64.85(19) 3_665 3_665 ?
O6W K1 O5WB 133.1(8) . 11 ?
O6W K1 O5WB 154.8(8) 3_665 8 ?
O6W K1 O5WB 133.1(8) . 8 ?
O6W K1 O5WB 154.8(8) . . ?
O6W K1 O5WB 154.8(8) 3_665 11 ?
O6W K1 O5WB 133.1(8) 3_665 . ?
O7W K1 Na1 39.5(2) 3_665 . ?
O7W K1 O2 117.0(2) 3_665 2_655 ?
O7W K1 O5WB 127.18(19) 3_665 11 ?
O7W K1 O5WB 127.18(19) 3_665 8 ?
O7W K1 O5WB 127.18(19) 3_665 . ?
O5WB K1 Na1 163.4(4) 8 . ?
O5WB K1 Na1 163.4(4) . . ?
O5WB K1 Na1 163.4(4) 11 . ?
O5WB K1 O2 114.5(3) 11 2_655 ?
O5WB K1 O2 114.5(3) 8 2_655 ?
O5WB K1 O2 114.5(3) . 2_655 ?
O5WB K1 O5WB 22.0(16) 11 . ?
O5WB K1 O5WB 22.0(16) 8 . ?
O5WB K1 O5WB 0.000(1) 8 11 ?
K1 Na1 K1 107.13(13) 3_665 . ?
K1 Na1 K1 107.13(13) 2_655 . ?
K1 Na1 K1 107.13(13) 2_655 3_665 ?
K1 Na1 Na2 111.73(12) . 1_554 ?
K1 Na1 Na2 111.72(12) 2_655 1_554 ?
K1 Na1 Na2 111.72(12) 3_665 1_554 ?
O6W Na1 K1 53.84(6) . . ?
O6W Na1 K1 126.3(3) 2_655 . ?
O6W Na1 K1 126.3(3) 3_665 2_655 ?
O6W Na1 K1 53.84(6) 2_655 2_655 ?
O6W Na1 K1 53.84(6) . 2_655 ?
O6W Na1 K1 53.84(6) 2_655 3_665 ?
O6W Na1 K1 53.84(6) 3_665 3_665 ?
O6W Na1 K1 126.3(3) . 3_665 ?
O6W Na1 K1 53.84(6) 3_665 . ?
O6W Na1 O6W 94.5(3) . 3_665 ?
O6W Na1 O6W 94.5(3) . 2_655 ?
O6W Na1 O6W 94.5(3) 2_655 3_665 ?
O6W Na1 Na2 122.0(2) 2_655 1_554 ?
O6W Na1 Na2 122.0(2) . 1_554 ?
O6W Na1 Na2 122.0(2) 3_665 1_554 ?
O7W Na1 K1 126.22(4) 2_655 . ?
O7W Na1 K1 126.22(4) . . ?
O7W Na1 K1 126.22(4) 2_655 2_655 ?
O7W Na1 K1 126.22(4) 3_665 2_655 ?
O7W Na1 K1 54.5(3) 2_655 3_665 ?
O7W Na1 K1 54.5(3) . 2_655 ?
O7W Na1 K1 54.5(3) 3_665 . ?
O7W Na1 K1 126.22(4) 3_665 3_665 ?
O7W Na1 K1 126.22(4) . 3_665 ?
O7W Na1 O6W 179.3(4) 3_665 2_655 ?
O7W Na1 O6W 86.0(2) 2_655 3_665 ?
O7W Na1 O6W 86.0(2) 2_655 2_655 ?
O7W Na1 O6W 86.0(2) 3_665 . ?
O7W Na1 O6W 86.0(2) . 2_655 ?
O7W Na1 O6W 179.3(4) . 3_665 ?
O7W Na1 O6W 86.0(2) . . ?
O7W Na1 O6W 86.0(2) 3_665 3_665 ?
O7W Na1 O6W 179.3(4) 2_655 . ?
O7W Na1 O7W 93.5(4) 3_665 2_655 ?
O7W Na1 O7W 93.5(4) . 2_655 ?
O7W Na1 O7W 93.5(4) . 3_665 ?
O7W Na1 Na2 57.3(3) . 1_554 ?
O7W Na1 Na2 57.3(3) 3_665 1_554 ?
O7W Na1 Na2 57.3(3) 2_655 1_554 ?
W1 O2 W1 95.8(2) 12_665 3_665 ?
W1 O2 K1 91.10(19) 12_665 3_665 ?
W1 O2 K1 91.10(19) 3_665 3_665 ?
Al1 O2 W1 108.4(2) . 3_665 ?
Al1 O2 W1 108.4(2) . 12_665 ?
Al1 O2 K1 150.2(3) . 3_665 ?
W1 O1 W1 91.0(2) . 10_655 ?
Al1 O1 W1 97.0(2) . 10_655 ?
Al1 O1 W1 97.0(2) . . ?
C1 O1 W1 122.3(3) . 10_655 ?
C1 O1 W1 122.3(3) . . ?
C1 O1 Al1 120.2(6) . . ?
W1 O3 W1 107.9(3) . 11 ?
W1 O4 W1 118.6(3) 10_655 . ?
W1 O6 K1 112.6(2) . . ?
W1 O6 K1 136.8(3) . 8 ?
W1 O6 Na3 104.8(7) . . ?
W1 O6 Na3 104.8(7) . 11 ?
K1 O6 K1 99.29(18) 8 . ?
K1 O6 Na3 99.0(5) 8 . ?
K1 O6 Na3 99.0(5) 8 11 ?
K1 O6 Na3 97.2(5) . . ?
K1 O6 Na3 97.2(5) . 11 ?
Na3 O6 Na3 0.0(13) 11 . ?
O7 C3 C2 112.9(11) . . ?
O7 C3 C2 112.9(11) 3_665 . ?
O7 C3 C2 112.9(11) 2_655 . ?
O7 C3 O7 105.8(12) 2_655 . ?
O7 C3 O7 105.8(12) . 3_665 ?
O7 C3 O7 105.8(12) 2_655 3_665 ?
C1 C2 C3 107.0(7) . . ?
C1 C2 C3 107.0(7) 2_655 . ?
C1 C2 C3 107.0(7) 3_665 . ?
C1 C2 C1 111.8(6) . 2_655 ?
C1 C2 C1 111.8(6) 2_655 3_665 ?
C1 C2 C1 111.8(6) . 3_665 ?
O1 C1 C2 112.6(9) . . ?
K1 O6W K1 168.1(3) . 2_655 ?
Na1 O6W K1 86.50(15) . 2_655 ?
Na1 O6W K1 86.50(15) . . ?
Na1 O7W K1 86.0(3) . 2_655 ?
O7W Na2 Na1 39.0(3) 2_656 1_556 ?
O7W Na2 Na1 39.0(3) 1_556 1_556 ?
O7W Na2 O7W 66.1(4) 1_556 2_656 ?
O8WA Na2 Na1 105.7(5) 3_665 1_556 ?
O8WA Na2 Na1 105.7(5) . 1_556 ?
O8WA Na2 Na1 105.7(5) 2_655 1_556 ?
O8WA Na2 O7W 84.7(4) 3_665 1_556 ?
O8WA Na2 O7W 84.7(4) 2_655 1_556 ?
O8WA Na2 O7W 84.7(4) . 2_656 ?
O8WA Na2 O7W 144.8(7) 2_655 2_656 ?
O8WA Na2 O7W 144.8(7) . 1_556 ?
O8WA Na2 O7W 84.7(4) 3_665 2_656 ?
O8WA Na2 O8WA 112.9(5) 2_655 3_665 ?
O8WA Na2 O8WA 112.9(5) 3_665 . ?
O8WA Na2 O8WA 112.9(5) 2_655 . ?
O8WB Na2 Na1 108.7(9) 2_655 1_556 ?
O8WB Na2 Na1 108.7(9) 11 1_556 ?
O8WB Na2 Na1 108.7(9) 10_655 1_556 ?
O8WB Na2 Na1 108.7(9) . 1_556 ?
O8WB Na2 Na1 108.7(9) 3_665 1_556 ?
O8WB Na2 Na1 108.7(9) 12_665 1_556 ?
O8WB Na2 O7W 143.7(10) 11 2_656 ?
O8WB Na2 O7W 77.6(9) 12_665 2_656 ?
O8WB Na2 O7W 143.7(10) 12_665 1_556 ?
O8WB Na2 O7W 143.7(10) 2_655 2_656 ?
O8WB Na2 O7W 77.6(9) 2_655 1_556 ?
O8WB Na2 O7W 77.6(9) 3_665 2_656 ?
O8WB Na2 O7W 77.6(9) 10_655 1_556 ?
O8WB Na2 O7W 99.0(8) . 2_656 ?
O8WB Na2 O7W 99.0(8) 11 1_556 ?
O8WB Na2 O7W 143.7(10) . 1_556 ?
O8WB Na2 O7W 99.0(8) 3_665 1_556 ?
O8WB Na2 O7W 99.0(8) 10_655 2_656 ?
O8WB Na2 O8WB 39.8(19) . 12_665 ?
O8WB Na2 O8WB 110.2(9) 2_655 3_665 ?
O8WB Na2 O8WB 110.2(9) 2_655 . ?
O8WB Na2 O8WB 73.0(18) 11 . ?
O8WB Na2 O8WB 39.8(19) 2_655 11 ?
O8WB Na2 O8WB 138.7(19) 11 3_665 ?
O8WB Na2 O8WB 73.0(18) 2_655 10_655 ?
O8WB Na2 O8WB 138.7(19) 10_655 . ?
O8WB Na2 O8WB 138.7(19) 2_655 12_665 ?
O8WB Na2 O8WB 39.8(19) 10_655 3_665 ?
O8WB Na2 O8WB 110.2(9) 3_665 . ?
O8WB Na2 O8WB 110.2(9) 11 12_665 ?
O8WB Na2 O8WB 110.2(9) 10_655 12_665 ?
O8WB Na2 O8WB 110.2(9) 10_655 11 ?
O8WB Na2 O8WB 73.0(18) 3_665 12_665 ?
K1 O5WB K1 83.9(17) . 9 ?
Na3 O5WB K1 90.6(10) 9 . ?
Na3 O5WB K1 91.0(12) . . ?
Na3 O5WB K1 91.0(12) 11 . ?
Na3 O5WB K1 90.6(10) 11 9 ?
Na3 O5WB K1 91.0(12) 9 9 ?
Na3 O5WB K1 90.6(10) . 9 ?
Na3 O5WB Na3 0.0(8) . 11 ?
Na3 O5WB Na3 178(3) . 9 ?
Na3 O5WB Na3 178(3) 11 9 ?
K1 Na3 K1 58.8(4) 9 . ?
O6 Na3 K1 40.5(4) . . ?
O6 Na3 K1 38.8(2) 11 9 ?
O6 Na3 K1 40.5(4) 11 . ?
O6 Na3 K1 97.9(7) . 9 ?
O6 Na3 O6 67.4(7) 11 . ?
O6 Na3 O3WB 132.6(13) 11 . ?
O6 Na3 O3WB 84.2(15) . . ?
O5WB Na3 K1 47.3(11) . 9 ?
O5WB Na3 K1 47.1(11) 11 . ?
O5WB Na3 K1 47.1(11) 8 . ?
O5WB Na3 K1 70.7(7) 8 9 ?
O5WB Na3 K1 70.7(7) 11 9 ?
O5WB Na3 K1 47.1(11) . . ?
O5WB Na3 O6 66.6(15) 11 . ?
O5WB Na3 O6 66.6(15) 8 . ?
O5WB Na3 O6 80.5(10) 8 11 ?
O5WB Na3 O6 66.6(15) . 11 ?
O5WB Na3 O6 80.5(10) 11 11 ?
O5WB Na3 O6 80.5(9) . . ?
O5WB Na3 O5WB 0(3) 11 8 ?
O5WB Na3 O5WB 24.2(14) . 8 ?
O5WB Na3 O5WB 24.2(14) . 11 ?
O5WB Na3 O3WB 146.7(18) . . ?
O5WB Na3 O3WB 122.9(16) 11 . ?
O5WB Na3 O3WB 122.9(16) 8 . ?
O4W Na3 K1 102.2(11) . 9 ?
O4W Na3 K1 153(4) 10 9 ?
O4W Na3 K1 115(3) 3 . ?
O4W Na3 K1 56(3) 3 9 ?
O4W Na3 K1 135(2) . . ?
O4W Na3 K1 115(3) 10 . ?
O4W Na3 O6 85(3) 10 . ?
O4W Na3 O6 85(3) 3 11 ?
O4W Na3 O6 140.9(11) . 11 ?
O4W Na3 O6 152(3) 10 11 ?
O4W Na3 O6 152(3) 3 . ?
O4W Na3 O6 140.9(11) . . ?
O4W Na3 O5WB 86(4) 10 11 ?
O4W Na3 O5WB 89(2) . 11 ?
O4W Na3 O5WB 89(2) . 8 ?
O4W Na3 O5WB 107(4) 3 8 ?
O4W Na3 O5WB 86(4) 3 . ?
O4W Na3 O5WB 107(4) 3 11 ?
O4W Na3 O5WB 107(4) 10 . ?
O4W Na3 O5WB 89(2) . . ?
O4W Na3 O5WB 86(4) 10 8 ?
O4W Na3 O4W 62(3) 3 . ?
O4W Na3 O4W 122(6) 10 3 ?
O4W Na3 O4W 62(3) 10 . ?
O4W Na3 O3WB 119(4) 3 . ?
O4W Na3 O3WB 42(3) 10 . ?
O4W Na3 O3WB 84.4(16) . . ?
O3WB Na3 K1 124.7(15) . . ?
O3WB Na3 K1 165.4(15) . 9 ?
O4W O4W Na3 92(10) 11 . ?
Na4B O10W Na4B 23(4) . 11 ?
Na4B O10W Na4B 0.000(4) 2 11 ?
Na4B O10W Na4B 23(4) . 2 ?
Na4A O10W Na4A 0(7) 2 11 ?
Na4A O10W Na4A 30(6) . 11 ?
Na4A O10W Na4A 30(6) . 2 ?
Na4A O1W Na4A 179.999(13) 2 8_556 ?
Na4A O1W Na4A 149(5) 7_556 3 ?
Na4A O1W Na4A 31(5) 9_556 8_556 ?
Na4A O1W Na4A 31(5) 10 11 ?
Na4A O1W Na4A 31(5) 7_556 8_556 ?
Na4A O1W Na4A 149(5) 2 9_556 ?
Na4A O1W Na4A 179.999(16) 10 9_556 ?
Na4A O1W Na4A 0(7) 3 10 ?
Na4A O1W Na4A 149(5) . 8_556 ?
Na4A O1W Na4A 31(5) 3 . ?
Na4A O1W Na4A 149(5) 3 8_556 ?
Na4A O1W Na4A 31(5) 10 . ?
Na4A O1W Na4A 31(5) 3 11 ?
Na4A O1W Na4A 149(5) 7_556 2 ?
Na4A O1W Na4A 149(5) 11 9_556 ?
Na4A O1W Na4A 31(5) 3 2 ?
Na4A O1W Na4A 0.0(16) 2 11 ?
Na4A O1W Na4A 31(5) 10 2 ?
Na4A O1W Na4A 179.999(18) 3 9_556 ?
Na4A O1W Na4A 31(5) . 2 ?
Na4A O1W Na4A 179.999(17) 11 8_556 ?
Na4A O1W Na4A 149(5) 7_556 11 ?
Na4A O1W Na4A 31(5) . 11 ?
Na4A O1W Na4A 149(5) 7_556 10 ?
Na4A O1W Na4A 180.0 7_556 . ?
Na4A O1W Na4A 149(5) 10 8_556 ?
Na4A O1W Na4A 31(5) 7_556 9_556 ?
Na4A O1W Na4A 149(5) . 9_556 ?
O10W Na4B O10W 130(3) . 3 ?
O10W Na4B O3WB 65.1(14) 3 . ?
O10W Na4B O3WB 65.1(14) . . ?
Na4C Na4C Na4C 0(10) 3 7_556 ?
Na4C Na4C O3WA 0(10) 3 3 ?
O3WA Na4C Na4C 141(3) 3 7_556 ?
O4W Na4A O10W 103(3) 10 . ?
O4W Na4A O10W 103(3) 10 3 ?
O10W Na4A O10W 137(5) . 3 ?
O10W Na4A O2W 74(3) 3 . ?
O10W Na4A O2W 74(3) . . ?
O1W Na4A O10W 79(3) . . ?
O1W Na4A O10W 79(3) . 3 ?
O1W Na4A O2W 98(4) . . ?
Na3 O3WB Na3 45.0(18) 3 . ?
Na4B O3WB Na3 103(3) . . ?
Na4B O3WB Na3 103(3) . 3 ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.417
_oxdiff_exptl_absorpt_empirical_full_min 0.818
####################################################################### 
# 
# 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_crw6sch2oh

_database_code_depnum_ccdc_archive 'CCDC 1571066'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_audit_creation_date             2017-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C10 H18 Cr2 K6 Na6 O74.67 W12), 3.67(O1)'
_chemical_formula_sum            'C5 H41 Cr K3 Na3 O41 W6'
_chemical_formula_weight         2098.75
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cr W O C Na K'
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'
Cr Cr 0.3209 0.6236 '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'
W W -0.8490 6.8722 '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           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 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, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z'
'x, x-y, z'
'-y, -x, z'

_cell_length_a                   13.2275(14)
_cell_length_b                   13.2275(14)
_cell_length_c                   16.520(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2503.2(6)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    2705
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.1560
_cell_measurement_theta_min      3.5480
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    14.309
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.45427
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.784
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1914
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6729
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.700
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -27.00  71.00   1.00   13.68    --    9.97  19.00  30.00   98
  2  ω    -39.00 -12.00   1.00   13.68    --  -11.85  94.00 -59.00   27
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0248716000
_diffrn_orient_matrix_UB_12      -0.0255317000
_diffrn_orient_matrix_UB_13      0.0379287000
_diffrn_orient_matrix_UB_21      -0.0516762000
_diffrn_orient_matrix_UB_22      0.0005599000
_diffrn_orient_matrix_UB_23      -0.0105128000
_diffrn_orient_matrix_UB_31      -0.0232106000
_diffrn_orient_matrix_UB_32      -0.0563883000
_diffrn_orient_matrix_UB_33      -0.0172695000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1405
_reflns_number_total             1676
_reflns_odcompleteness_completeness 99.54
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         3.318
_refine_diff_density_min         -4.074
_refine_diff_density_rms         0.344
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     153
_refine_ls_number_reflns         1676
_refine_ls_number_restraints     55
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0556
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0829P)²+10.8207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1329
_refine_ls_wR_factor_ref         0.1435
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, H3 of O2W
 At 1.5 times of:
  H7 of O7
2. Restrained distances
 C3-H3
 0.97 with sigma of 0.02
 O7-C3
 1.43 with sigma of 0.02
 C2-H3
 2.04 with sigma of 0.04
 H3-O7
 1.93 with sigma of 0.04
3. Rigid bond restraints
 C3, C2, O7
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
C3 \\sim C2 \\sim O7: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
Uanis(O3WA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O14) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O6WA) \\sim Ueq, Uanis(O6WB) \\sim Ueq: with sigma of 0.05 and sigma for
terminal atoms of 0.1
Uanis(Na4) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O2W) \\sim Ueq: with sigma of 0.05 and sigma for terminal atoms of 0.1
Uanis(O6WA) = Uanis(O6WB)
5. Others
 Fixed Sof: H1a(0.5) H1b(0.5) O1W(0.35) O7(0.16667) H7(0.16667) Na3(0.15)
 O3WA(0.05556) O2W(0.15) H3(0.33334) O14(0.08333) O3WB(0.02778) O8W(0.33334)
 O7W(0.16667) O6WB(0.25) O6WA(0.25) Na4(0.01667)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b)
6.b Tetrahedral OH refined with riding coordinates:
 O7(H7)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.6667 0.3333 0.3199(2) 0.0096(8) Uani 1 6 d S T P . .
W1 W 0.41805(4) 0.32818(4) 0.32180(3) 0.0292(3) Uani 1 1 d . . . . .
K1 K 0.1821(3) 0.3641(5) 0.4706(3) 0.0536(13) Uani 1 2 d S T P A .
Na1 Na 0.3333 0.6667 0.3850(8) 0.044(3) Uani 1 6 d S T P A .
O1 O 0.8141(11) 0.4071(5) 0.2493(7) 0.027(3) Uani 1 2 d S T P B .
O2 O 0.5149(10) 0.2574(5) 0.3723(7) 0.026(3) Uani 1 2 d S T P . .
O3 O 0.3723(11) 0.1862(5) 0.2608(8) 0.034(3) Uani 1 2 d S T P . .
O6 O 0.3106(8) 0.2807(8) 0.3956(6) 0.036(2) Uani 1 1 d . . . . .
O4 O 0.5294(5) 0.4706(5) 0.3762(7) 0.027(3) Uani 1 2 d S T P . .
O5 O 0.3713(8) 0.3892(8) 0.2449(6) 0.040(2) Uani 1 1 d . . . . .
C3 C 0.6667 0.3333 0.0464(18) 0.053(9) Uani 1 6 d DS TU P . .
C1 C 0.7938(18) 0.3969(9) 0.1662(11) 0.041(5) Uani 1 2 d S T P . .
H1A H 0.8317 0.3568 0.1433 0.049 Uiso 0.5 1 calc R . . B .
H1B H 0.8317 0.4749 0.1433 0.049 Uiso 0.5 1 calc R . . . .
C2 C 0.6667 0.3333 0.1379(18) 0.044(8) Uani 1 6 d DS TU P B .
O4W O 0.1570(12) 0.5785(6) 0.4643(8) 0.044(4) Uani 1 2 d S T P A .
O5W O 0.2451(7) 0.4902(15) 0.3083(10) 0.057(4) Uani 1 2 d S T P A .
Na2 Na 0.3333 0.6667 0.156(2) 0.157(13) Uani 1 6 d S T P . .
O1W O 0.087(3) 0.174(5) 0.222(2) 0.16(2) Uani 0.7 2 d S T P A 1
O7 O 0.7226(11) 0.2774(11) 0.009(2) 0.055(10) Uani 0.3333 2 d DS TU P B 1
H7 H 0.6903 0.2089 0.0236 0.083 Uiso 0.1667 1 calc R . . B 1
Na3 Na 0.121(5) 0.061(3) 0.328(3) 0.14(2) Uani 0.3 2 d S T P A 1
O3WA O 0.092(8) 0.092(8) 0.5000 0.028(16) Uani 0.1111 2 d S TU P A 1
O2W O -0.144(8) -0.072(4) 0.304(6) 0.11(3) Uani 0.3 2 d S TU P A 2
H3 H 0.7067(12) 0.413(2) 0.028(4) 0.135 Uiso 0.6667 2 d DRS T P B 2
O14 O 0.179(7) 0.358(14) 0.108(6) 0.16(7) Uani 0.1667 2 d S TU P C 2
O3WB O 0.0000 0.0000 0.5000 0.03(2) Uani 0.3334 12 d S T P D 2
O8W O -0.136(2) 0.136(2) 0.109(3) 0.20(3) Uani 0.6667 2 d S T P . .
O7W O 0.641(9) 0.0000 0.0000 0.23(7) Uani 0.3333 2 d S T P . .
O6WB O 0.091(5) 0.545(2) 0.112(4) 0.097(14) Uani 0.5 2 d S TU P A 2
O6WA O 0.129(6) 0.517(8) 0.106(5) 0.097(14) Uani 0.25 1 d . U . A 1
Na4 Na 0.0000 0.0000 0.094(18) 0.12(7) Uani 0.1 6 d S TU P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 O1 2.052(13) 3_665 ?
Cr1 O1 2.052(13) . ?
Cr1 O1 2.052(13) 2_655 ?
Cr1 O2 1.942(11) 2_655 ?
Cr1 O2 1.942(11) . ?
Cr1 O2 1.942(11) 3_665 ?
W1 W1 3.1524(11) 11 ?
W1 K1 3.824(4) 8_556 ?
W1 O1 2.337(8) 2_655 ?
W1 O2 2.100(8) . ?
W1 O3 1.943(7) . ?
W1 O6 1.735(9) . ?
W1 O4 1.936(6) . ?
W1 O5 1.774(10) . ?
K1 W1 3.824(4) 6_556 ?
K1 Na1 3.743(8) . ?
K1 O2 3.118(12) 9_556 ?
K1 O6 2.830(10) 9_556 ?
K1 O6 2.742(9) 10 ?
K1 O6 2.742(9) . ?
K1 O6 2.830(10) 6_556 ?
K1 O4W 3.017(5) 2_665 ?
K1 O4W 3.017(5) . ?
K1 O5W 3.045(18) . ?
K1 O3WA 3.21(8) . ?
K1 O3WA 3.21(8) 9_556 ?
Na1 K1 3.743(8) 3_565 ?
Na1 K1 3.743(8) 2_665 ?
Na1 O4W 2.408(15) 2_665 ?
Na1 O4W 2.408(15) 3_565 ?
Na1 O4W 2.408(15) . ?
Na1 O5W 2.386(18) 2_665 ?
Na1 O5W 2.386(18) 3_565 ?
Na1 O5W 2.386(18) . ?
Na1 Na2 3.78(4) . ?
O1 W1 2.337(8) 3_665 ?
O1 W1 2.337(8) 10_655 ?
O1 C1 1.39(2) . ?
O2 W1 2.100(8) 11 ?
O2 K1 3.117(12) 8_556 ?
O3 W1 1.943(7) 11 ?
O6 K1 2.830(10) 8_556 ?
O6 Na3 2.95(5) 11 ?
O6 Na3 2.95(5) . ?
O4 W1 1.936(5) 12_665 ?
C3 C2 1.51(4) . ?
C3 O7 1.420(19) 3_665 ?
C3 O7 1.420(19) 2_655 ?
C3 O7 1.420(19) . ?
C3 H3 0.97(2) . ?
C1 C2 1.53(2) . ?
C2 C1 1.53(2) 3_665 ?
C2 C1 1.53(2) 2_655 ?
O4W K1 3.017(5) 3_565 ?
Na2 O6WB 2.87(6) 3_565 ?
Na2 O6WB 2.87(6) 2_665 ?
Na2 O6WB 2.87(6) . ?
Na2 O6WA 2.57(8) . ?
Na2 O6WA 2.57(8) 10 ?
Na2 O6WA 2.57(8) 11_565 ?
Na2 O6WA 2.57(8) 3_565 ?
Na2 O6WA 2.57(8) 12_665 ?
Na2 O6WA 2.57(8) 2_665 ?
O1W Na3 2.49(6) . ?
O1W Na3 2.49(6) 11 ?
O1W Na3 2.49(6) 10 ?
O1W Na3 2.49(6) 2 ?
O1W Na4 2.9(2) . ?
Na3 K1 4.37(3) 3 ?
Na3 K1 4.33(5) 8_556 ?
Na3 O6 2.95(5) 11 ?
Na3 O1W 2.49(6) 3 ?
Na3 O3WA 2.92(5) . ?
Na3 O3WA 2.92(5) 8_556 ?
Na3 O2W 3.06(10) . ?
Na3 Na4 4.1(3) . ?
O3WA K1 3.21(8) 8_556 ?
O3WA Na3 2.92(5) 11 ?
O3WA Na3 2.92(5) 9_556 ?
O3WA O3WA 1.22(11) 9_556 ?
O3WA O3WA 1.22(11) 8_556 ?
O6WA O6WA 1.26(17) 11_565 ?
Na4 O1W 2.9(2) 3 ?
Na4 O1W 2.9(2) 2 ?
Na4 Na3 4.1(3) 2 ?
Na4 Na3 4.1(3) 11 ?
Na4 Na3 4.1(3) 3 ?
Na4 Na3 4.1(3) 10 ?
Na4 Na4 3.1(6) 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
O1 Cr1 O1 90.9(4) 3_665 2_655 ?
O1 Cr1 O1 90.9(4) 3_665 . ?
O1 Cr1 O1 90.9(4) . 2_655 ?
O2 Cr1 O1 83.4(3) 3_665 2_655 ?
O2 Cr1 O1 171.9(5) 3_665 3_665 ?
O2 Cr1 O1 171.9(5) . . ?
O2 Cr1 O1 83.4(3) 2_655 . ?
O2 Cr1 O1 83.4(3) . 2_655 ?
O2 Cr1 O1 83.4(3) . 3_665 ?
O2 Cr1 O1 83.4(3) 3_665 . ?
O2 Cr1 O1 83.4(3) 2_655 3_665 ?
O2 Cr1 O1 171.9(5) 2_655 2_655 ?
O2 Cr1 O2 101.7(5) 2_655 3_665 ?
O2 Cr1 O2 101.7(5) 3_665 . ?
O2 Cr1 O2 101.7(5) 2_655 . ?
W1 W1 K1 65.66(3) 11 8_556 ?
O1 W1 W1 87.2(3) 2_655 11 ?
O1 W1 K1 125.3(3) 2_655 8_556 ?
O2 W1 W1 41.4(3) . 11 ?
O2 W1 K1 54.6(3) . 8_556 ?
O2 W1 O1 73.4(4) . 2_655 ?
O3 W1 W1 35.8(3) . 11 ?
O3 W1 K1 95.0(3) . 8_556 ?
O3 W1 O1 85.8(5) . 2_655 ?
O3 W1 O2 74.9(4) . . ?
O6 W1 W1 92.7(3) . 11 ?
O6 W1 K1 43.5(3) . 8_556 ?
O6 W1 O1 166.1(4) . 2_655 ?
O6 W1 O2 97.5(4) . . ?
O6 W1 O3 102.3(5) . . ?
O6 W1 O4 96.5(4) . . ?
O6 W1 O5 105.0(5) . . ?
O4 W1 W1 126.3(3) . 11 ?
O4 W1 K1 86.3(3) . 8_556 ?
O4 W1 O1 72.6(3) . 2_655 ?
O4 W1 O2 85.0(4) . . ?
O4 W1 O3 154.0(5) . . ?
O5 W1 W1 129.0(3) . 11 ?
O5 W1 K1 148.5(3) . 8_556 ?
O5 W1 O1 85.5(4) . 2_655 ?
O5 W1 O2 156.4(4) . . ?
O5 W1 O3 93.3(4) . . ?
O5 W1 O4 99.1(5) . . ?
Na1 K1 W1 100.9(2) . 6_556 ?
O2 K1 W1 33.28(15) 9_556 6_556 ?
O2 K1 Na1 78.6(3) 9_556 . ?
O2 K1 O3WA 114.3(5) 9_556 9_556 ?
O2 K1 O3WA 114.3(5) 9_556 . ?
O6 K1 W1 97.1(2) . 6_556 ?
O6 K1 W1 65.0(2) 9_556 6_556 ?
O6 K1 W1 143.1(2) 10 6_556 ?
O6 K1 W1 24.95(18) 6_556 6_556 ?
O6 K1 Na1 119.7(3) 6_556 . ?
O6 K1 Na1 98.7(2) . . ?
O6 K1 Na1 119.7(3) 9_556 . ?
O6 K1 Na1 98.7(2) 10 . ?
O6 K1 O2 124.7(2) . 9_556 ?
O6 K1 O2 58.0(3) 9_556 9_556 ?
O6 K1 O2 124.7(2) 10 9_556 ?
O6 K1 O2 58.0(3) 6_556 9_556 ?
O6 K1 O6 78.2(3) 10 9_556 ?
O6 K1 O6 139.4(4) 10 6_556 ?
O6 K1 O6 78.2(3) . 6_556 ?
O6 K1 O6 110.4(4) . 10 ?
O6 K1 O6 71.8(4) 6_556 9_556 ?
O6 K1 O6 139.4(4) . 9_556 ?
O6 K1 O4W 82.1(3) 6_556 2_665 ?
O6 K1 O4W 138.1(4) . . ?
O6 K1 O4W 78.0(3) . 2_665 ?
O6 K1 O4W 78.0(3) 10 . ?
O6 K1 O4W 122.9(4) 9_556 2_665 ?
O6 K1 O4W 138.1(4) 10 2_665 ?
O6 K1 O4W 82.1(3) 9_556 . ?
O6 K1 O4W 122.9(4) 6_556 . ?
O6 K1 O5W 76.5(3) 10 . ?
O6 K1 O5W 76.5(3) . . ?
O6 K1 O5W 142.2(2) 9_556 . ?
O6 K1 O5W 142.2(2) 6_556 . ?
O6 K1 O3WA 64.8(9) 10 9_556 ?
O6 K1 O3WA 64.8(9) . . ?
O6 K1 O3WA 83.5(12) 10 . ?
O6 K1 O3WA 63.9(10) 9_556 9_556 ?
O6 K1 O3WA 63.9(9) 6_556 . ?
O6 K1 O3WA 77.5(7) 9_556 . ?
O6 K1 O3WA 83.5(12) . 9_556 ?
O6 K1 O3WA 77.5(7) 6_556 9_556 ?
O4W K1 W1 98.0(3) . 6_556 ?
O4W K1 W1 70.2(2) 2_665 6_556 ?
O4W K1 Na1 39.9(3) 2_665 . ?
O4W K1 Na1 39.9(3) . . ?
O4W K1 O2 65.0(3) 2_665 9_556 ?
O4W K1 O2 65.0(3) . 9_556 ?
O4W K1 O4W 70.9(6) 2_665 . ?
O4W K1 O5W 65.4(3) 2_665 . ?
O4W K1 O5W 65.4(3) . . ?
O4W K1 O3WA 133.2(13) . 9_556 ?
O4W K1 O3WA 154.8(12) 2_665 9_556 ?
O4W K1 O3WA 133.2(13) 2_665 . ?
O4W K1 O3WA 154.8(12) . . ?
O5W K1 W1 135.5(3) . 6_556 ?
O5W K1 Na1 39.5(4) . . ?
O5W K1 O2 118.0(4) . 9_556 ?
O5W K1 O3WA 126.4(3) . 9_556 ?
O5W K1 O3WA 126.4(3) . . ?
O3WA K1 W1 95.7(3) 9_556 6_556 ?
O3WA K1 W1 86.7(8) . 6_556 ?
O3WA K1 Na1 162.8(6) . . ?
O3WA K1 Na1 162.8(6) 9_556 . ?
O3WA K1 O3WA 22(2) 9_556 . ?
K1 Na1 K1 106.6(2) 3_565 2_665 ?
K1 Na1 K1 106.6(2) 3_565 . ?
K1 Na1 K1 106.6(2) . 2_665 ?
K1 Na1 Na2 112.2(2) 3_565 . ?
K1 Na1 Na2 112.2(2) . . ?
K1 Na1 Na2 112.2(2) 2_665 . ?
O4W Na1 K1 124.9(6) . 2_665 ?
O4W Na1 K1 53.56(11) 3_565 3_565 ?
O4W Na1 K1 53.56(12) 3_565 2_665 ?
O4W Na1 K1 53.56(12) 2_665 2_665 ?
O4W Na1 K1 53.56(12) 2_665 . ?
O4W Na1 K1 124.9(6) 2_665 3_565 ?
O4W Na1 K1 124.9(6) 3_565 . ?
O4W Na1 K1 53.56(12) . . ?
O4W Na1 K1 53.56(11) . 3_565 ?
O4W Na1 O4W 93.2(6) 3_565 2_665 ?
O4W Na1 O4W 93.2(6) . 2_665 ?
O4W Na1 O4W 93.2(6) 3_565 . ?
O4W Na1 Na2 123.0(4) 2_665 . ?
O4W Na1 Na2 123.0(4) . . ?
O4W Na1 Na2 123.0(4) 3_565 . ?
O5W Na1 K1 54.3(4) 3_565 3_565 ?
O5W Na1 K1 126.36(8) 2_665 3_565 ?
O5W Na1 K1 126.36(8) 3_565 2_665 ?
O5W Na1 K1 126.36(8) 2_665 . ?
O5W Na1 K1 54.3(4) . . ?
O5W Na1 K1 126.36(8) . 3_565 ?
O5W Na1 K1 54.3(4) 2_665 2_665 ?
O5W Na1 K1 126.36(8) 3_565 . ?
O5W Na1 K1 126.36(8) . 2_665 ?
O5W Na1 O4W 86.2(4) . . ?
O5W Na1 O4W 179.1(8) 2_665 . ?
O5W Na1 O4W 179.1(8) . 3_565 ?
O5W Na1 O4W 86.2(4) 3_565 3_565 ?
O5W Na1 O4W 86.2(4) 2_665 3_565 ?
O5W Na1 O4W 86.2(4) 2_665 2_665 ?
O5W Na1 O4W 86.2(4) 3_565 . ?
O5W Na1 O4W 86.2(4) . 2_665 ?
O5W Na1 O4W 179.1(8) 3_565 2_665 ?
O5W Na1 O5W 94.4(7) 3_565 . ?
O5W Na1 O5W 94.4(7) 3_565 2_665 ?
O5W Na1 O5W 94.4(7) 2_665 . ?
O5W Na1 Na2 57.9(5) . . ?
O5W Na1 Na2 57.9(5) 3_565 . ?
O5W Na1 Na2 57.9(5) 2_665 . ?
Cr1 O1 W1 95.5(4) . 10_655 ?
Cr1 O1 W1 95.5(4) . 3_665 ?
W1 O1 W1 91.8(4) 3_665 10_655 ?
C1 O1 Cr1 115.0(11) . . ?
C1 O1 W1 125.7(6) . 3_665 ?
C1 O1 W1 125.7(6) . 10_655 ?
Cr1 O2 W1 107.2(4) . 11 ?
Cr1 O2 W1 107.2(4) . . ?
Cr1 O2 K1 150.1(6) . 8_556 ?
W1 O2 W1 97.3(5) 11 . ?
W1 O2 K1 92.2(3) 11 8_556 ?
W1 O2 K1 92.2(3) . 8_556 ?
W1 O3 W1 108.5(6) . 11 ?
W1 O6 K1 111.6(4) . 8_556 ?
W1 O6 K1 137.1(5) . . ?
W1 O6 Na3 103.3(11) . 11 ?
W1 O6 Na3 103.3(11) . . ?
K1 O6 K1 100.4(3) . 8_556 ?
K1 O6 Na3 100.2(9) . . ?
K1 O6 Na3 100.2(9) . 11 ?
K1 O6 Na3 97.1(8) 8_556 . ?
K1 O6 Na3 97.1(8) 8_556 11 ?
Na3 O6 Na3 0.000(3) . 11 ?
W1 O4 W1 120.2(6) . 12_665 ?
O7 C3 C2 115.5(18) 3_665 . ?
O7 C3 C2 115.5(18) 2_655 . ?
O7 C3 C2 115.5(18) . . ?
O7 C3 O7 103(2) 3_665 2_655 ?
O7 C3 O7 103(2) . 2_655 ?
O7 C3 O7 103(2) . 3_665 ?
H3 C3 C2 108(4) . . ?
O1 C1 C2 117.4(18) . . ?
C3 C2 C1 107.8(13) . . ?
C3 C2 C1 107.8(13) . 3_665 ?
C3 C2 C1 107.8(13) . 2_655 ?
C1 C2 C1 111.1(12) . 2_655 ?
C1 C2 C1 111.1(12) . 3_665 ?
C1 C2 C1 111.1(12) 3_665 2_655 ?
K1 O4W K1 168.4(6) 3_565 . ?
Na1 O4W K1 86.5(3) . 3_565 ?
Na1 O4W K1 86.5(3) . . ?
Na1 O5W K1 86.2(6) . . ?
O6WB Na2 Na1 104.7(14) 2_665 . ?
O6WB Na2 Na1 104.7(14) 3_565 . ?
O6WB Na2 Na1 104.7(14) . . ?
O6WB Na2 O6WB 113.8(11) 3_565 2_665 ?
O6WB Na2 O6WB 113.8(11) . 2_665 ?
O6WB Na2 O6WB 113.8(11) 3_565 . ?
O6WA Na2 Na1 109(2) 11_565 . ?
O6WA Na2 Na1 109(2) . . ?
O6WA Na2 Na1 109(2) 3_565 . ?
O6WA Na2 Na1 109(2) 2_665 . ?
O6WA Na2 Na1 109(2) 12_665 . ?
O6WA Na2 Na1 109(2) 10 . ?
O6WA Na2 O6WA 28(4) 3_565 12_665 ?
O6WA Na2 O6WA 110.1(19) 3_565 2_665 ?
O6WA Na2 O6WA 28(4) 10 2_665 ?
O6WA Na2 O6WA 110.1(19) 11_565 12_665 ?
O6WA Na2 O6WA 132(4) 3_565 10 ?
O6WA Na2 O6WA 132(4) . 12_665 ?
O6WA Na2 O6WA 84(3) . 10 ?
O6WA Na2 O6WA 84(3) 12_665 2_665 ?
O6WA Na2 O6WA 110.1(19) 3_565 . ?
O6WA Na2 O6WA 84(3) 11_565 3_565 ?
O6WA Na2 O6WA 110.1(19) 11_565 10 ?
O6WA Na2 O6WA 110.1(19) 12_665 10 ?
O6WA Na2 O6WA 132(4) 11_565 2_665 ?
O6WA Na2 O6WA 28(4) 11_565 . ?
O6WA Na2 O6WA 110.1(19) . 2_665 ?
Na3 O1W Na3 58(3) . 10 ?
Na3 O1W Na3 58(3) 10 11 ?
Na3 O1W Na3 58(3) 11 2 ?
Na3 O1W Na3 0.000(1) 10 2 ?
Na3 O1W Na3 0(3) . 11 ?
Na3 O1W Na3 58(3) . 2 ?
Na3 O1W Na4 99(4) . . ?
Na3 O1W Na4 99(4) 10 . ?
Na3 O1W Na4 99(4) 2 . ?
Na3 O1W Na4 99(4) 11 . ?
K1 Na3 K1 59.0(6) 8_556 3 ?
K1 Na3 K1 111.7(11) . 3 ?
K1 Na3 K1 59.0(6) 8_556 . ?
O6 Na3 K1 98.4(12) 11 . ?
O6 Na3 K1 40.4(7) . 8_556 ?
O6 Na3 K1 38.2(4) 11 3 ?
O6 Na3 K1 98.4(12) . 3 ?
O6 Na3 K1 40.4(7) 11 8_556 ?
O6 Na3 K1 38.2(4) . . ?
O6 Na3 O6 68.5(13) . 11 ?
O6 Na3 O2W 141.2(15) 11 . ?
O6 Na3 O2W 141.2(15) . . ?
O6 Na3 Na4 127.1(16) . . ?
O6 Na3 Na4 127.1(16) 11 . ?
O1W Na3 K1 129.9(17) . 8_556 ?
O1W Na3 K1 80.3(11) 3 3 ?
O1W Na3 K1 129.9(17) 3 8_556 ?
O1W Na3 K1 80.3(11) . . ?
O1W Na3 K1 167.7(16) . 3 ?
O1W Na3 K1 167.7(16) 3 . ?
O1W Na3 O6 141(2) 3 . ?
O1W Na3 O6 141(2) . 11 ?
O1W Na3 O6 89.6(15) . . ?
O1W Na3 O6 89.6(15) 3 11 ?
O1W Na3 O1W 88(3) . 3 ?
O1W Na3 O3WA 121.4(13) . . ?
O1W Na3 O3WA 121.4(13) 3 8_556 ?
O1W Na3 O3WA 144(2) 3 . ?
O1W Na3 O3WA 144(2) . 8_556 ?
O1W Na3 Na4 44.2(13) 3 . ?
O1W Na3 Na4 44.2(13) . . ?
O3WA Na3 K1 47.8(18) 8_556 8_556 ?
O3WA Na3 K1 70.6(10) 8_556 . ?
O3WA Na3 K1 47.3(16) . . ?
O3WA Na3 K1 47.3(16) 8_556 3 ?
O3WA Na3 K1 70.6(10) . 3 ?
O3WA Na3 K1 47.8(17) . 8_556 ?
O3WA Na3 O6 80.5(14) . 11 ?
O3WA Na3 O6 66(2) . . ?
O3WA Na3 O6 66(2) 8_556 11 ?
O3WA Na3 O6 80.5(14) 8_556 . ?
O3WA Na3 O3WA 24(2) . 8_556 ?
O3WA Na3 Na4 151(2) 8_556 . ?
O3WA Na3 Na4 151(2) . . ?
O2W Na3 K1 138(3) . 8_556 ?
O2W Na3 K1 103.3(15) . . ?
O2W Na3 K1 103.3(15) . 3 ?
Na4 Na3 K1 124.1(5) . . ?
Na4 Na3 K1 124.1(5) . 3 ?
Na4 Na3 K1 160(2) . 8_556 ?
K1 O3WA K1 84(3) . 8_556 ?
Na3 O3WA K1 89.8(19) . 8_556 ?
Na3 O3WA K1 90.7(16) 11 . ?
Na3 O3WA K1 90.7(16) 9_556 8_556 ?
Na3 O3WA K1 89.8(19) 9_556 . ?
Na3 O3WA K1 89.8(19) 11 8_556 ?
Na3 O3WA K1 90.7(16) . . ?
Na3 O3WA Na3 179(5) 9_556 11 ?
Na3 O3WA Na3 0.000(3) . 11 ?
Na3 O3WA Na3 179(5) . 9_556 ?
O3WA O3WA K1 159.3(10) 9_556 8_556 ?
O3WA O3WA K1 159.3(10) 8_556 . ?
O3WA O3WA K1 79.0(13) 8_556 8_556 ?
O3WA O3WA K1 79.0(13) 9_556 . ?
O3WA O3WA Na3 101.7(15) 8_556 9_556 ?
O3WA O3WA Na3 77.9(11) 9_556 9_556 ?
O3WA O3WA Na3 101.7(15) 9_556 11 ?
O3WA O3WA Na3 101.7(15) 9_556 . ?
O3WA O3WA Na3 77.9(11) 8_556 . ?
O3WA O3WA Na3 77.9(11) 8_556 11 ?
O3WA O3WA O3WA 120.00(4) 9_556 8_556 ?
O6WA O6WA Na2 75.8(18) 11_565 . ?
O1W Na4 O1W 73(6) 3 2 ?
O1W Na4 O1W 73(6) 3 . ?
O1W Na4 O1W 73(6) 2 . ?
O1W Na4 Na3 37(3) 2 10 ?
O1W Na4 Na3 63(5) 2 . ?
O1W Na4 Na3 37(3) 3 . ?
O1W Na4 Na3 63(5) 3 2 ?
O1W Na4 Na3 37(3) . 11 ?
O1W Na4 Na3 37(3) 3 3 ?
O1W Na4 Na3 37(3) . . ?
O1W Na4 Na3 37(3) . 10 ?
O1W Na4 Na3 37(3) . 2 ?
O1W Na4 Na3 63(5) 3 10 ?
O1W Na4 Na3 37(3) 2 3 ?
O1W Na4 Na3 63(5) . 3 ?
O1W Na4 Na3 37(3) 3 11 ?
O1W Na4 Na3 63(5) 2 11 ?
O1W Na4 Na3 37(3) 2 2 ?
O1W Na4 Na4 137(4) . 7 ?
O1W Na4 Na4 137(4) 3 7 ?
O1W Na4 Na4 137(4) 2 7 ?
Na3 Na4 Na3 0.0(5) . 11 ?
Na3 Na4 Na3 34(3) . 10 ?
Na3 Na4 Na3 0.0(5) 10 2 ?
Na3 Na4 Na3 34(3) 2 3 ?
Na3 Na4 Na3 34(3) 10 3 ?
Na3 Na4 Na3 34(3) 11 2 ?
Na3 Na4 Na3 34(3) . 2 ?
Na3 Na4 Na3 34(3) . 3 ?
Na3 Na4 Na3 34(3) 11 10 ?
Na3 Na4 Na3 34(3) 11 3 ?
Na4 Na4 Na3 160.3(16) 7 3 ?
Na4 Na4 Na3 160.3(16) 7 10 ?
Na4 Na4 Na3 160.3(16) 7 . ?
Na4 Na4 Na3 160.3(16) 7 11 ?
Na4 Na4 Na3 160.3(16) 7 2 ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.808
_oxdiff_exptl_absorpt_empirical_full_min 0.655
####################################################################### 
# 
# 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_cow6sch2oh
_database_code_depnum_ccdc_archive 'CCDC 1571067'
_audit_update_record             
;
2017-08-28 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT043_cow6sch2oh          
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      28.28 Check
RESPONSE: The hydrogen atoms of crystal water molecules have been omitted
;
_vrf_PLAT306_cow6sch2oh          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......       O13W Check
RESPONSE: The hydrogen atoms of crystal water molecules have been omitted
;
_vrf_PLAT430_cow6sch2oh          
;
PROBLEM: Short Inter D...A Contact  O2WB   ..  O16     ..       2.82 Ang.
RESPONSE: The hydrogen atoms of crystal water molecules have been omitted
;
# Added during the CSD deposition process: Monday 28 August 2017 04:13 AM
# end Validation Reply Form

_audit_creation_date             2017-08-25
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C5 H9 Co K3 Na3 O37.15 W6, 1.85(O)'
_chemical_formula_sum            'C5 H37 Co K3 Na3 O39 W6'
_chemical_formula_weight         2069.64
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co W K Na C O'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
W W -0.8490 6.8722 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.1832(5)
_cell_length_b                   13.4095(6)
_cell_length_c                   14.5074(7)
_cell_angle_alpha                88.132(4)
_cell_angle_beta                 83.374(4)
_cell_angle_gamma                64.696(4)
_cell_volume                     2128.00(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11295
_cell_measurement_temperature    188.2(2)
_cell_measurement_theta_max      29.9770
_cell_measurement_theta_min      3.6930
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    16.960
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.27681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43f (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear green'
_exptl_crystal_density_diffrn    3.230
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1880
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0579
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            30571
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.005
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_min         3.317
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      188.2(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -67.00  10.00   1.00    4.29    --  -14.07 -38.00  90.00   77
  2  ω    -70.00 -12.00   1.00    4.29    --  -14.07 -57.00 -30.00   58
  3  ω    -20.00  16.00   1.00    4.29    --  -14.07 -99.00-120.00   36
  4  ω     40.00  98.00   1.00    4.29    --   12.19-178.00  60.00   58
  5  ω    -80.00 -25.00   1.00    4.29    --  -14.07 -57.00  60.00   55
  6  ω    -81.00  67.00   1.00    4.29    --  -14.07   0.00 150.00  148
  7  ω    -71.00 -25.00   1.00    4.29    --  -14.07 126.00-126.37   46
  8  ω    -42.00  59.00   1.00    4.29    --  -14.07  57.00-150.00  101
  9  ω    -91.00 -53.00   1.00    4.29    --  -14.07 156.00 -55.43   38
 10  ω    -89.00 -44.00   1.00    4.29    --  -14.07 153.00  77.01   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0111670000
_diffrn_orient_matrix_UB_12      0.0497107000
_diffrn_orient_matrix_UB_13      -0.0240743000
_diffrn_orient_matrix_UB_21      0.0560339000
_diffrn_orient_matrix_UB_22      -0.0270763000
_diffrn_orient_matrix_UB_23      -0.0286516000
_diffrn_orient_matrix_UB_31      -0.0305879000
_diffrn_orient_matrix_UB_32      -0.0148393000
_diffrn_orient_matrix_UB_33      -0.0319855000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6456
_reflns_number_total             7468
_reflns_odcompleteness_completeness 99.77
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.42
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43f (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         2.947
_refine_diff_density_min         -3.444
_refine_diff_density_rms         0.302
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         7468
_refine_ls_number_restraints     48
_refine_ls_R_factor_all          0.0581
_refine_ls_R_factor_gt           0.0489
_refine_ls_restrained_S_all      1.105
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0262P)²+73.5309P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1079
_refine_ls_wR_factor_ref         0.1129
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1WB) \\sim Ueq, Uanis(O1WA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O2WA) \\sim Ueq, Uanis(O2WB) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O4WA) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O4WB) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(O3WB) \\sim Ueq, Uanis(O3WC) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(O16W) = Uanis(Na5)
Uanis(O7WB) = Uanis(O7WA)
Uanis(O3WC) = Uanis(O3WB)
Uanis(O4WA) = Uanis(O4WB)
Uanis(O3WB) = Uanis(O3WC)
3. Others
 Fixed Sof: Na4(0.5) Na3(0.5) O15W(0.5) O4WA(0.5) O8W(0.5) O2WB(0.5) O2WA(0.5)
 O1WB(0.3) O3WC(0.25) Na2(0.5) O4WB(0.5) Na5(0.5) O16W(0.5) O17W(0.35)
 O7WA(0.5) O7WB(0.15) O3WB(0.5) O3WA(0.25) O1WA(0.2) O9WB(0.5) O9WA(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B), C5(H5A,H5B)
4.b Idealised tetrahedral OH refined as rotating group:
 O25(H25)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W5 W 0.95342(5) -0.04829(5) 0.30292(4) 0.01981(15) Uani 1 1 d . . . . .
W3 W 0.44513(5) 0.15685(5) 0.30047(4) 0.02052(15) Uani 1 1 d . . . . .
W2 W 0.44511(5) 0.39067(5) 0.29684(4) 0.02100(15) Uani 1 1 d . . . . .
W4 W 0.70724(5) -0.06959(5) 0.29948(4) 0.01875(14) Uani 1 1 d . . . . .
Co1 Co 0.70356(16) 0.17311(15) 0.28978(11) 0.0144(4) Uani 1 1 d . . . . .
W1 W 0.70965(5) 0.41121(5) 0.29931(4) 0.02295(15) Uani 1 1 d . . . . .
W6 W 0.95556(5) 0.19823(5) 0.29779(4) 0.02461(16) Uani 1 1 d . . . . .
K1 K 1.1948(3) 0.0774(3) 0.4593(2) 0.0278(7) Uani 1 1 d . . . . .
K2 K 0.3446(3) 0.3137(3) 0.5411(2) 0.0314(8) Uani 1 1 d . . . . .
K3 K 0.8245(3) 0.3452(3) 0.5481(3) 0.0384(9) Uani 1 1 d . . . . .
Na1 Na 1.3701(5) -0.2020(5) 0.3594(4) 0.0275(13) Uani 1 1 d . . . . .
O23 O 0.9942(8) -0.1454(8) 0.3906(6) 0.023(2) Uani 1 1 d . . . . .
O17 O 1.0799(9) -0.0917(8) 0.2184(7) 0.026(2) Uani 1 1 d . . . . .
O20 O 0.3186(9) 0.4421(8) 0.3803(7) 0.027(2) Uani 1 1 d . . . . .
O22 O 0.7459(9) -0.1684(8) 0.3847(6) 0.023(2) Uani 1 1 d . . . . .
O16 O 0.6546(9) -0.1200(8) 0.2135(7) 0.025(2) Uani 1 1 d . . . . .
O3 O 0.8614(9) 0.1129(8) 0.2198(6) 0.024(2) Uani 1 1 d . . . . .
O2 O 0.6406(9) 0.0956(8) 0.2198(6) 0.022(2) Uani 1 1 d . . . . .
O6 O 0.7695(8) 0.0374(8) 0.3563(6) 0.020(2) Uani 1 1 d . . . . .
O21 O 0.3205(9) 0.1981(9) 0.3841(7) 0.031(2) Uani 1 1 d . . . . .
O4 O 0.7721(8) 0.2519(8) 0.3546(6) 0.021(2) Uani 1 1 d . . . . .
O14 O 0.4138(9) 0.4892(8) 0.2096(7) 0.028(2) Uani 1 1 d . . . . .
O10W O 0.5587(9) 0.1028(9) 0.5451(7) 0.029(2) Uani 1 1 d . . . . .
O9 O 0.5504(8) 0.0283(8) 0.3632(6) 0.021(2) Uani 1 1 d . . . . .
O12 O 0.8654(10) 0.3283(8) 0.2285(7) 0.031(3) Uani 1 1 d . . . . .
O19 O 0.7499(9) 0.4736(8) 0.3845(7) 0.027(2) Uani 1 1 d . . . . .
O13 O 0.6603(10) 0.5110(9) 0.2128(7) 0.036(3) Uani 1 1 d . . . . .
O10 O 0.8657(9) -0.1051(8) 0.2309(6) 0.023(2) Uani 1 1 d . . . . .
O11 O 0.9801(9) 0.0639(8) 0.3622(7) 0.028(2) Uani 1 1 d . . . . .
O7 O 0.5511(9) 0.4314(8) 0.3608(6) 0.026(2) Uani 1 1 d . . . . .
O8 O 0.4065(9) 0.2908(9) 0.2284(7) 0.029(2) Uani 1 1 d . . . . .
O15 O 0.4101(9) 0.0901(9) 0.2141(7) 0.030(2) Uani 1 1 d . . . . .
O24 O 1.0069(9) 0.2539(8) 0.3811(7) 0.029(2) Uani 1 1 d . . . . .
O5 O 0.5399(8) 0.2348(7) 0.3537(6) 0.018(2) Uani 1 1 d . . . . .
O1 O 0.6423(9) 0.3033(8) 0.2170(6) 0.024(2) Uani 1 1 d . . . . .
O14W O 1.2844(10) -0.0363(10) 0.2823(8) 0.040(3) Uani 1 1 d . . . . .
O12W O 1.1965(9) -0.1329(9) 0.4686(7) 0.030(2) Uani 1 1 d . . . . .
O5W O 1.5669(9) -0.2735(9) 0.2829(7) 0.032(2) Uani 1 1 d . . . . .
O11W O 1.4370(10) -0.3596(9) 0.4525(7) 0.034(3) Uani 1 1 d . . . . .
O6W O 1.2725(11) -0.2916(9) 0.2790(7) 0.037(3) Uani 1 1 d . . . . .
O25 O 0.8104(13) 0.0529(11) -0.0541(9) 0.049(3) Uani 1 1 d . . . . .
H25 H 0.8364 0.0533 -0.1088 0.073 Uiso 1 1 calc GR . . A .
C4 C 0.7337(12) 0.1664(12) 0.0879(9) 0.021(3) Uani 1 1 d . . . . .
C1 C 0.6662(14) 0.2871(13) 0.1179(9) 0.029(4) Uani 1 1 d . . . . .
H1A H 0.7143 0.3258 0.0932 0.035 Uiso 1 1 calc R . . . .
H1B H 0.5892 0.3193 0.0914 0.035 Uiso 1 1 calc R . . . .
C3 C 0.8617(15) 0.1125(13) 0.1197(9) 0.028(4) Uani 1 1 d . . . . .
H3A H 0.9021 0.0368 0.0968 0.034 Uiso 1 1 calc R . . . .
H3B H 0.9088 0.1510 0.0923 0.034 Uiso 1 1 calc R . . . .
C2 C 0.6607(13) 0.1018(12) 0.1196(9) 0.023(3) Uani 1 1 d . . . . .
H2A H 0.5821 0.1359 0.0954 0.027 Uiso 1 1 calc R . . . .
H2B H 0.7034 0.0275 0.0936 0.027 Uiso 1 1 calc R . . . .
C5 C 0.7500(14) 0.1642(13) -0.0180(10) 0.029(4) Uani 1 1 d . . . . .
H5A H 0.6707 0.2009 -0.0407 0.035 Uiso 1 1 calc R . . . .
H5B H 0.7978 0.2042 -0.0400 0.035 Uiso 1 1 calc R . . . .
Na4 Na 0.6618(11) -0.1746(9) 0.0385(7) 0.020(2) Uani 0.5 1 d . . P B 1
Na3 Na 0.7555(12) -0.1394(14) -0.0788(9) 0.046(4) Uani 0.5 1 d . . P C 2
O15W O 0.638(2) -0.317(2) -0.0418(14) 0.042(6) Uani 0.5 1 d . . P B 1
O4WA O 0.885(3) -0.148(3) 0.034(2) 0.068(7) Uani 0.5 1 d . U P B 1
O8W O 0.8109(18) -0.3713(16) 0.1158(14) 0.028(5) Uani 0.5 1 d . . P . .
O2WB O 0.537(3) -0.092(2) 0.052(2) 0.071(9) Uani 0.5 1 d . U P C 2
O2WA O 0.412(3) -0.023(3) 0.065(2) 0.068(8) Uani 0.5 1 d . U P B 1
O13W O 0.531(2) 0.5666(16) 0.0513(12) 0.098(7) Uani 1 1 d . . . . .
O1WB O 0.816(4) -0.547(4) -0.128(3) 0.041(11) Uani 0.3 1 d . U P B 3
O3WC O 0.811(6) -0.254(6) -0.151(5) 0.061(8) Uani 0.25 1 d . U P B 3
Na2 Na 0.9053(11) -0.4555(8) -0.0528(7) 0.024(3) Uani 0.5 1 d . . P B 3
O4WB O 0.912(3) -0.197(3) 0.056(2) 0.068(7) Uani 0.5 1 d . U P C 2
Na5 Na 1.117(3) 0.397(3) 0.3338(17) 0.037(6) Uani 0.5 1 d . . P D 1
O18 O 1.0771(10) 0.1434(10) 0.2096(8) 0.040(3) Uani 1 1 d . . . . .
O16W O 1.094(6) 0.405(6) 0.366(4) 0.037(6) Uani 0.5 1 d . . P E 2
O17W O 0.979(3) -0.343(2) 0.237(3) 0.048(10) Uani 0.35 1 d . . P F 3
O7WA O 1.056(3) 0.3805(19) 0.553(2) 0.068(10) Uani 0.5 1 d . . P D 1
O7WB O 0.997(9) 0.359(6) 0.644(8) 0.068(10) Uani 0.15 1 d . . P D 2
O3WB O 0.790(3) -0.298(3) -0.133(2) 0.061(8) Uani 0.5 1 d . U P C 2
O3WA O 0.878(6) -0.372(4) -0.167(4) 0.067(18) Uani 0.25 1 d . . P G 1
O1WA O 0.766(7) -0.550(7) -0.091(6) 0.06(2) Uani 0.2 1 d . U P B 3
O9WB O 0.924(4) -0.640(4) 0.037(2) 0.048(9) Uani 0.5 1 d . . P B 3
O9WA O 1.036(4) -0.375(4) -0.054(3) 0.073(14) Uani 0.5 1 d . . P B 3


_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
W5 W4 3.1379(8) . ?
W5 K1 3.794(3) 2_756 ?
W5 O23 1.744(9) . ?
W5 O17 1.750(10) . ?
W5 O3 2.336(9) . ?
W5 O6 2.097(9) . ?
W5 O10 1.955(9) . ?
W5 O11 1.917(10) . ?
W3 W2 3.1342(9) . ?
W3 K1 4.091(3) 1_455 ?
W3 K2 3.924(4) . ?
W3 O2 2.338(10) . ?
W3 O21 1.727(11) . ?
W3 O9 1.929(9) . ?
W3 O8 1.951(10) . ?
W3 O15 1.754(10) . ?
W3 O5 2.077(9) . ?
W2 K2 3.868(3) . ?
W2 O20 1.741(10) . ?
W2 O14 1.750(10) . ?
W2 O7 1.934(10) . ?
W2 O8 1.933(10) . ?
W2 O5 2.104(9) . ?
W2 O1 2.351(10) . ?
W4 K1 3.810(3) 2_756 ?
W4 O22 1.732(9) . ?
W4 O16 1.742(9) . ?
W4 O2 2.328(9) . ?
W4 O6 2.112(10) . ?
W4 O9 1.938(9) . ?
W4 O10 1.935(10) . ?
Co1 O3 1.912(10) . ?
Co1 O2 1.905(10) . ?
Co1 O6 1.924(9) . ?
Co1 O4 1.922(10) . ?
Co1 O5 1.932(9) . ?
Co1 O1 1.915(9) . ?
W1 W6 3.1317(8) . ?
W1 K3 3.958(4) . ?
W1 O4 2.104(9) . ?
W1 O12 1.927(11) . ?
W1 O19 1.739(10) . ?
W1 O13 1.762(10) . ?
W1 O7 1.942(10) . ?
W1 O1 2.355(10) . ?
W6 K1 3.728(3) . ?
W6 K3 4.007(4) . ?
W6 O3 2.326(10) . ?
W6 O4 2.105(9) . ?
W6 O12 1.939(9) . ?
W6 O11 1.924(10) . ?
W6 O24 1.744(10) . ?
W6 O18 1.750(11) . ?
K1 W5 3.794(3) 2_756 ?
K1 Na1 3.674(7) . ?
K1 O23 2.838(10) 2_756 ?
K1 O22 2.906(10) 2_756 ?
K1 O6 3.025(9) 2_756 ?
K1 O21 2.787(11) 1_655 ?
K1 O10W 2.937(10) 2_756 ?
K1 O11 3.184(10) . ?
K1 O24 2.814(10) . ?
K1 O14W 2.880(12) . ?
K1 O12W 2.811(12) . ?
K2 Na1 3.602(6) 2_756 ?
K2 O20 2.820(10) . ?
K2 O22 2.755(11) 2_656 ?
K2 O21 2.907(11) . ?
K2 O10W 2.920(11) . ?
K2 O19 2.781(11) 2_666 ?
K2 O5 3.273(10) . ?
K2 O5W 2.833(11) 2_756 ?
K2 O11W 2.988(12) 2_756 ?
K2 O7WA 3.21(3) 1_455 ?
K3 Na1 3.755(7) 2_756 ?
K3 O23 2.845(9) 2_756 ?
K3 O20 2.789(10) 2_666 ?
K3 O4 3.344(10) . ?
K3 O19 2.883(11) . ?
K3 O24 2.988(11) . ?
K3 O12W 2.985(12) 2_756 ?
K3 O11W 3.110(12) 2_756 ?
K3 O6W 2.852(12) 2_756 ?
K3 O7WA 3.07(3) . ?
K3 O7WB 2.71(8) . ?
Na1 K2 3.602(6) 2_756 ?
Na1 K3 3.755(7) 2_756 ?
Na1 O10W 2.413(12) 2_756 ?
Na1 O14W 2.324(13) . ?
Na1 O12W 2.343(11) . ?
Na1 O5W 2.322(12) . ?
Na1 O11W 2.356(12) . ?
Na1 O6W 2.419(12) . ?
O23 K1 2.838(10) 2_756 ?
O23 K3 2.845(9) 2_756 ?
O20 K3 2.789(10) 2_666 ?
O20 Na5 2.92(4) 1_455 ?
O22 K1 2.906(10) 2_756 ?
O22 K2 2.755(11) 2_656 ?
O16 Na4 2.647(13) . ?
O3 C3 1.451(16) . ?
O2 C2 1.451(15) . ?
O6 K1 3.025(9) 2_756 ?
O21 K1 2.787(11) 1_455 ?
O21 Na5 2.90(4) 1_455 ?
O10W K1 2.937(10) 2_756 ?
O10W Na1 2.413(12) 2_756 ?
O19 K2 2.781(11) 2_666 ?
O15 Na3 2.837(16) 2_655 ?
O24 Na5 2.80(3) . ?
O1 C1 1.438(16) . ?
O12W K3 2.985(12) 2_756 ?
O5W K2 2.833(11) 2_756 ?
O11W K2 2.988(12) 2_756 ?
O11W K3 3.110(12) 2_756 ?
O6W K3 2.852(12) 2_756 ?
O25 C5 1.437(19) . ?
O25 Na3 2.97(2) . ?
C4 C1 1.52(2) . ?
C4 C3 1.53(2) . ?
C4 C2 1.51(2) . ?
C4 C5 1.526(19) . ?
Na4 O15W 2.40(3) . ?
Na4 O4WA 2.88(4) . ?
Na4 O8W 2.77(2) . ?
Na4 O2WA 2.83(4) . ?
Na4 O2WA 2.85(3) 2_655 ?
Na3 O15 2.837(16) 2_655 ?
Na3 O2WB 2.93(4) . ?
Na3 O4WB 2.75(4) . ?
Na3 O18 2.604(17) 2_755 ?
Na3 O3WB 2.13(4) . ?
O15W Na2 2.97(3) . ?
O8W Na2 2.65(2) . ?
O2WA Na4 2.85(3) 2_655 ?
O1WB Na2 2.32(4) . ?
O3WC Na2 2.85(6) . ?
Na2 O1WA 2.62(8) . ?
Na2 O9WB 2.70(4) . ?
Na2 O9WB 2.90(3) 2_745 ?
Na2 O9WA 2.59(5) 2_745 ?
Na2 O9WA 2.27(5) . ?
Na5 K2 4.13(4) 1_655 ?
Na5 K3 4.27(4) 2_766 ?
Na5 O20 2.92(4) 1_655 ?
Na5 O21 2.90(4) 1_655 ?
Na5 O7WA 3.21(4) . ?
Na5 O7WB 2.98(9) 2_766 ?
Na5 O3WB 3.12(4) 2_755 ?
Na5 O3WA 2.45(7) 2_755 ?
O18 Na3 2.604(17) 2_755 ?
O7WA K2 3.21(3) 1_655 ?
O3WA Na5 2.45(7) 2_755 ?
O9WB Na2 2.90(3) 2_745 ?
O9WB O9WA 0.67(4) 2_745 ?
O9WA Na2 2.59(5) 2_745 ?

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
W4 W5 K1 65.90(5) . 2_756 ?
O23 W5 W4 90.3(3) . . ?
O23 W5 K1 44.9(3) . 2_756 ?
O23 W5 O17 105.8(4) . . ?
O23 W5 O3 163.9(4) . . ?
O23 W5 O6 96.3(4) . . ?
O23 W5 O10 100.8(4) . . ?
O23 W5 O11 97.6(4) . . ?
O17 W5 W4 128.4(3) . . ?
O17 W5 K1 150.4(3) . 2_756 ?
O17 W5 O3 88.9(4) . . ?
O17 W5 O6 156.4(4) . . ?
O17 W5 O10 92.4(4) . . ?
O17 W5 O11 98.4(5) . . ?
O3 W5 W4 85.3(3) . . ?
O3 W5 K1 119.8(2) . 2_756 ?
O6 W5 W4 42.0(3) . . ?
O6 W5 K1 52.7(2) . 2_756 ?
O6 W5 O3 70.2(3) . . ?
O10 W5 W4 36.0(3) . . ?
O10 W5 K1 96.9(3) . 2_756 ?
O10 W5 O3 84.6(4) . . ?
O10 W5 O6 75.4(4) . . ?
O11 W5 W4 128.3(3) . . ?
O11 W5 K1 84.6(3) . 2_756 ?
O11 W5 O3 73.5(4) . . ?
O11 W5 O6 86.3(4) . . ?
O11 W5 O10 155.3(4) . . ?
W2 W3 K1 124.66(5) . 1_455 ?
W2 W3 K2 65.35(5) . . ?
K2 W3 K1 68.68(7) . 1_455 ?
O2 W3 W2 85.7(2) . . ?
O2 W3 K1 147.6(2) . 1_455 ?
O2 W3 K2 124.6(2) . . ?
O21 W3 W2 92.5(4) . . ?
O21 W3 K1 32.3(4) . 1_455 ?
O21 W3 K2 42.9(3) . . ?
O21 W3 O2 165.5(4) . . ?
O21 W3 O9 97.0(4) . . ?
O21 W3 O8 101.4(5) . . ?
O21 W3 O15 105.0(5) . . ?
O21 W3 O5 99.0(4) . . ?
O9 W3 W2 127.1(3) . . ?
O9 W3 K1 78.7(3) . 1_455 ?
O9 W3 K2 87.8(3) . . ?
O9 W3 O2 73.0(3) . . ?
O9 W3 O8 155.0(4) . . ?
O9 W3 O5 85.3(4) . . ?
O8 W3 W2 36.0(3) . . ?
O8 W3 K1 125.2(3) . 1_455 ?
O8 W3 K2 94.3(3) . . ?
O8 W3 O2 85.5(4) . . ?
O8 W3 O5 75.3(4) . . ?
O15 W3 W2 128.7(3) . . ?
O15 W3 K1 81.7(4) . 1_455 ?
O15 W3 K2 147.9(4) . . ?
O15 W3 O2 87.1(4) . . ?
O15 W3 O9 98.6(4) . . ?
O15 W3 O8 92.8(4) . . ?
O15 W3 O5 154.9(4) . . ?
O5 W3 W2 41.8(2) . . ?
O5 W3 K1 123.2(3) . 1_455 ?
O5 W3 K2 56.5(3) . . ?
O5 W3 O2 70.2(3) . . ?
W3 W2 K2 67.22(5) . . ?
O20 W2 W3 91.7(3) . . ?
O20 W2 K2 41.8(3) . . ?
O20 W2 O14 105.6(5) . . ?
O20 W2 O7 97.0(4) . . ?
O20 W2 O8 100.6(5) . . ?
O20 W2 O5 98.7(4) . . ?
O20 W2 O1 165.6(4) . . ?
O14 W2 W3 130.6(4) . . ?
O14 W2 K2 147.1(3) . . ?
O14 W2 O7 98.8(5) . . ?
O14 W2 O8 94.3(5) . . ?
O14 W2 O5 154.9(4) . . ?
O14 W2 O1 86.5(4) . . ?
O7 W2 W3 125.0(3) . . ?
O7 W2 K2 84.5(3) . . ?
O7 W2 O5 83.9(4) . . ?
O7 W2 O1 73.0(4) . . ?
O8 W2 W3 36.4(3) . . ?
O8 W2 K2 96.3(3) . . ?
O8 W2 O7 154.2(4) . . ?
O8 W2 O5 75.0(4) . . ?
O8 W2 O1 85.9(4) . . ?
O5 W2 W3 41.1(2) . . ?
O5 W2 K2 57.8(3) . . ?
O5 W2 O1 70.3(3) . . ?
O1 W2 W3 85.9(2) . . ?
O1 W2 K2 125.1(2) . . ?
W5 W4 K1 65.36(5) . 2_756 ?
O22 W4 W5 91.1(3) . . ?
O22 W4 K1 46.6(3) . 2_756 ?
O22 W4 O16 106.4(4) . . ?
O22 W4 O2 164.3(4) . . ?
O22 W4 O6 97.7(4) . . ?
O22 W4 O9 96.1(4) . . ?
O22 W4 O10 100.9(4) . . ?
O16 W4 W5 130.8(3) . . ?
O16 W4 K1 152.4(3) . 2_756 ?
O16 W4 O2 86.7(4) . . ?
O16 W4 O6 155.3(4) . . ?
O16 W4 O9 98.3(4) . . ?
O16 W4 O10 94.5(4) . . ?
O2 W4 W5 86.3(2) . . ?
O2 W4 K1 119.1(2) . 2_756 ?
O6 W4 W5 41.6(2) . . ?
O6 W4 K1 52.4(2) . 2_756 ?
O6 W4 O2 70.3(3) . . ?
O9 W4 W5 125.6(3) . . ?
O9 W4 K1 81.6(3) . 2_756 ?
O9 W4 O2 73.1(4) . . ?
O9 W4 O6 84.0(4) . . ?
O10 W4 W5 36.4(3) . . ?
O10 W4 K1 96.8(3) . 2_756 ?
O10 W4 O2 86.2(4) . . ?
O10 W4 O6 75.4(4) . . ?
O10 W4 O9 154.8(4) . . ?
O3 Co1 O6 83.5(4) . . ?
O3 Co1 O4 83.3(4) . . ?
O3 Co1 O5 176.6(4) . . ?
O3 Co1 O1 94.0(4) . . ?
O2 Co1 O3 94.2(4) . . ?
O2 Co1 O6 84.0(4) . . ?
O2 Co1 O4 177.0(4) . . ?
O2 Co1 O5 83.2(4) . . ?
O2 Co1 O1 93.9(4) . . ?
O6 Co1 O5 98.4(4) . . ?
O4 Co1 O6 97.4(4) . . ?
O4 Co1 O5 99.2(4) . . ?
O1 Co1 O6 176.6(4) . . ?
O1 Co1 O4 84.6(4) . . ?
O1 Co1 O5 84.0(4) . . ?
W6 W1 K3 67.68(5) . . ?
O4 W1 W6 41.9(3) . . ?
O4 W1 K3 57.7(2) . . ?
O4 W1 O1 70.5(3) . . ?
O12 W1 W6 36.0(3) . . ?
O12 W1 K3 97.0(3) . . ?
O12 W1 O4 75.3(4) . . ?
O12 W1 O7 154.0(4) . . ?
O12 W1 O1 84.7(4) . . ?
O19 W1 W6 91.7(3) . . ?
O19 W1 K3 41.1(3) . . ?
O19 W1 O4 98.0(4) . . ?
O19 W1 O12 101.7(5) . . ?
O19 W1 O13 105.1(5) . . ?
O19 W1 O7 97.5(4) . . ?
O19 W1 O1 165.2(4) . . ?
O13 W1 W6 128.9(4) . . ?
O13 W1 K3 146.1(4) . . ?
O13 W1 O4 155.8(4) . . ?
O13 W1 O12 92.9(5) . . ?
O13 W1 O7 98.8(5) . . ?
O13 W1 O1 87.7(4) . . ?
O7 W1 W6 126.8(3) . . ?
O7 W1 K3 86.1(3) . . ?
O7 W1 O4 84.9(4) . . ?
O7 W1 O1 72.8(4) . . ?
O1 W1 W6 85.7(2) . . ?
O1 W1 K3 125.4(2) . . ?
W1 W6 K1 135.03(6) . . ?
W1 W6 K3 66.02(5) . . ?
K1 W6 K3 70.58(7) . . ?
O3 W6 W1 86.1(2) . . ?
O3 W6 K1 129.3(2) . . ?
O3 W6 K3 123.9(2) . . ?
O4 W6 W1 41.9(3) . . ?
O4 W6 K1 117.5(2) . . ?
O4 W6 K3 56.5(2) . . ?
O4 W6 O3 70.0(3) . . ?
O12 W6 W1 35.8(3) . . ?
O12 W6 K1 144.6(3) . . ?
O12 W6 K3 95.2(3) . . ?
O12 W6 O3 85.8(4) . . ?
O12 W6 O4 75.0(4) . . ?
O11 W6 W1 126.5(3) . . ?
O11 W6 K1 58.6(3) . . ?
O11 W6 K3 85.2(3) . . ?
O11 W6 O3 73.6(4) . . ?
O11 W6 O4 84.6(4) . . ?
O11 W6 O12 155.0(4) . . ?
O24 W6 W1 92.2(3) . . ?
O24 W6 K1 46.1(3) . . ?
O24 W6 K3 43.3(3) . . ?
O24 W6 O3 165.4(4) . . ?
O24 W6 O4 99.2(4) . . ?
O24 W6 O12 101.3(5) . . ?
O24 W6 O11 96.1(5) . . ?
O24 W6 O18 106.0(5) . . ?
O18 W6 W1 129.5(4) . . ?
O18 W6 K1 85.2(4) . . ?
O18 W6 K3 149.2(4) . . ?
O18 W6 O3 86.1(5) . . ?
O18 W6 O4 154.1(4) . . ?
O18 W6 O12 93.9(5) . . ?
O18 W6 O11 98.4(5) . . ?
W6 K1 W5 109.30(8) . 2_756 ?
Na1 K1 W5 107.12(12) . 2_756 ?
Na1 K1 W6 101.09(11) . . ?
O23 K1 W5 25.69(18) 2_756 2_756 ?
O23 K1 W6 88.44(19) 2_756 . ?
O23 K1 Na1 127.5(2) 2_756 . ?
O23 K1 O22 67.2(3) 2_756 2_756 ?
O23 K1 O6 58.5(3) 2_756 2_756 ?
O23 K1 O10W 127.8(3) 2_756 2_756 ?
O23 K1 O11 79.7(3) 2_756 . ?
O23 K1 O14W 146.3(3) 2_756 . ?
O22 K1 W5 63.7(2) 2_756 2_756 ?
O22 K1 W6 133.0(2) 2_756 . ?
O22 K1 Na1 125.8(2) 2_756 . ?
O22 K1 O6 58.6(3) 2_756 2_756 ?
O22 K1 O10W 86.7(3) 2_756 2_756 ?
O22 K1 O11 145.1(3) 2_756 . ?
O6 K1 W5 33.46(17) 2_756 2_756 ?
O6 K1 W6 139.5(2) 2_756 . ?
O6 K1 Na1 84.6(2) 2_756 . ?
O6 K1 O11 113.0(3) 2_756 . ?
O21 K1 W5 136.2(2) 1_655 2_756 ?
O21 K1 W6 92.6(2) 1_655 . ?
O21 K1 Na1 105.0(3) 1_655 . ?
O21 K1 O23 126.1(3) 1_655 2_756 ?
O21 K1 O22 73.5(3) 1_655 2_756 ?
O21 K1 O6 125.0(3) 1_655 2_756 ?
O21 K1 O10W 83.4(3) 1_655 2_756 ?
O21 K1 O11 121.8(3) 1_655 . ?
O21 K1 O24 79.2(3) 1_655 . ?
O21 K1 O14W 82.2(3) 1_655 . ?
O21 K1 O12W 144.6(3) 1_655 . ?
O10W K1 W5 102.4(2) 2_756 2_756 ?
O10W K1 W6 137.2(2) 2_756 . ?
O10W K1 Na1 40.9(2) 2_756 . ?
O10W K1 O6 69.2(3) 2_756 2_756 ?
O10W K1 O11 123.9(3) 2_756 . ?
O11 K1 W5 91.1(2) . 2_756 ?
O11 K1 W6 31.07(19) . . ?
O11 K1 Na1 83.0(2) . . ?
O24 K1 W5 103.8(2) . 2_756 ?
O24 K1 W6 26.5(2) . . ?
O24 K1 Na1 126.6(2) . . ?
O24 K1 O23 78.5(3) . 2_756 ?
O24 K1 O22 106.8(3) . 2_756 ?
O24 K1 O6 137.0(3) . 2_756 ?
O24 K1 O10W 153.8(3) . 2_756 ?
O24 K1 O11 53.7(3) . . ?
O24 K1 O14W 91.5(3) . . ?
O14W K1 W5 140.3(3) . 2_756 ?
O14W K1 W6 70.6(2) . . ?
O14W K1 Na1 39.2(2) . . ?
O14W K1 O22 145.9(3) . 2_756 ?
O14W K1 O6 123.8(3) . 2_756 ?
O14W K1 O10W 66.7(3) . 2_756 ?
O14W K1 O11 68.6(3) . . ?
O12W K1 W5 71.6(2) . 2_756 ?
O12W K1 W6 96.8(2) . . ?
O12W K1 Na1 39.6(2) . . ?
O12W K1 O23 88.3(3) . 2_756 ?
O12W K1 O22 120.7(3) . 2_756 ?
O12W K1 O6 62.4(3) . 2_756 ?
O12W K1 O10W 66.7(3) . 2_756 ?
O12W K1 O11 66.9(3) . . ?
O12W K1 O24 120.5(3) . . ?
O12W K1 O14W 69.1(3) . . ?
W2 K2 W3 47.42(4) . . ?
Na1 K2 W3 100.86(13) 2_756 . ?
Na1 K2 W2 100.95(13) 2_756 . ?
O20 K2 W3 62.7(2) . . ?
O20 K2 W2 24.3(2) . . ?
O20 K2 Na1 120.0(2) . 2_756 ?
O20 K2 O21 69.4(3) . . ?
O20 K2 O10W 119.2(3) . . ?
O20 K2 O5 56.8(3) . . ?
O20 K2 O5W 145.2(3) . 2_756 ?
O20 K2 O11W 82.4(3) . 2_756 ?
O20 K2 O7WA 87.4(6) . 1_455 ?
O22 K2 W3 91.6(2) 2_656 . ?
O22 K2 W2 137.2(2) 2_656 . ?
O22 K2 Na1 98.4(2) 2_656 2_756 ?
O22 K2 O20 136.1(3) 2_656 . ?
O22 K2 O21 74.0(3) 2_656 . ?
O22 K2 O10W 75.1(3) 2_656 . ?
O22 K2 O19 119.4(3) 2_656 2_666 ?
O22 K2 O5 117.7(3) 2_656 . ?
O22 K2 O5W 78.2(3) 2_656 2_756 ?
O22 K2 O11W 138.9(3) 2_656 2_756 ?
O22 K2 O7WA 60.4(5) 2_656 1_455 ?
O21 K2 W3 23.9(2) . . ?
O21 K2 W2 63.2(2) . . ?
O21 K2 Na1 118.7(2) . 2_756 ?
O21 K2 O10W 78.9(3) . . ?
O21 K2 O5 55.6(3) . . ?
O21 K2 O11W 121.5(3) . 2_756 ?
O21 K2 O7WA 75.8(6) . 1_455 ?
O10W K2 W3 67.5(2) . . ?
O10W K2 W2 95.0(2) . . ?
O10W K2 Na1 41.8(2) . 2_756 ?
O10W K2 O5 62.4(3) . . ?
O10W K2 O11W 71.9(3) . 2_756 ?
O10W K2 O7WA 133.2(5) . 1_455 ?
O19 K2 W3 140.6(2) 2_666 . ?
O19 K2 W2 95.2(2) 2_666 . ?
O19 K2 Na1 98.1(2) 2_666 2_756 ?
O19 K2 O20 77.9(3) 2_666 . ?
O19 K2 O21 139.4(3) 2_666 . ?
O19 K2 O10W 139.9(3) 2_666 . ?
O19 K2 O5 122.6(3) 2_666 . ?
O19 K2 O5W 78.5(3) 2_666 2_756 ?
O19 K2 O11W 75.5(3) 2_666 2_756 ?
O19 K2 O7WA 79.3(5) 2_666 1_455 ?
O5 K2 W3 31.95(16) . . ?
O5 K2 W2 32.94(16) . . ?
O5 K2 Na1 79.11(19) . 2_756 ?
O5W K2 W3 135.3(2) 2_756 . ?
O5W K2 W2 137.1(2) 2_756 . ?
O5W K2 Na1 40.1(2) 2_756 2_756 ?
O5W K2 O21 141.0(3) 2_756 . ?
O5W K2 O10W 67.8(3) 2_756 . ?
O5W K2 O5 119.2(3) 2_756 . ?
O5W K2 O11W 67.1(3) 2_756 2_756 ?
O5W K2 O7WA 112.8(6) 2_756 1_455 ?
O11W K2 W3 97.7(2) 2_756 . ?
O11W K2 W2 70.2(2) 2_756 . ?
O11W K2 Na1 40.6(2) 2_756 2_756 ?
O11W K2 O5 65.9(3) 2_756 . ?
O11W K2 O7WA 154.3(5) 2_756 1_455 ?
O7WA K2 W3 98.5(6) 1_455 . ?
O7WA K2 W2 107.4(6) 1_455 . ?
O7WA K2 Na1 151.6(6) 1_455 2_756 ?
O7WA K2 O5 126.3(6) 1_455 . ?
Na1 K3 W1 97.49(12) 2_756 . ?
O23 K3 W1 128.2(2) 2_756 . ?
O23 K3 Na1 79.6(2) 2_756 2_756 ?
O23 K3 O4 99.5(3) 2_756 . ?
O23 K3 O19 142.5(3) 2_756 . ?
O23 K3 O24 75.6(3) 2_756 . ?
O23 K3 O12W 59.5(3) 2_756 2_756 ?
O23 K3 O11W 117.3(3) 2_756 2_756 ?
O23 K3 O6W 72.0(3) 2_756 2_756 ?
O23 K3 O7WA 72.9(5) 2_756 . ?
O20 K3 W1 94.7(2) 2_666 . ?
O20 K3 Na1 100.5(3) 2_666 2_756 ?
O20 K3 O23 137.0(3) 2_666 2_756 ?
O20 K3 O4 122.7(3) 2_666 . ?
O20 K3 O19 76.8(3) 2_666 . ?
O20 K3 O24 133.9(3) 2_666 . ?
O20 K3 O12W 138.3(3) 2_666 2_756 ?
O20 K3 O11W 78.7(3) 2_666 2_756 ?
O20 K3 O6W 80.8(3) 2_666 2_756 ?
O20 K3 O7WA 90.4(5) 2_666 . ?
O4 K3 W1 32.11(16) . . ?
O4 K3 Na1 77.4(2) . 2_756 ?
O19 K3 W1 23.4(2) . . ?
O19 K3 Na1 115.1(2) . 2_756 ?
O19 K3 O4 55.1(3) . . ?
O19 K3 O24 67.2(3) . . ?
O19 K3 O12W 109.5(3) . 2_756 ?
O19 K3 O11W 79.2(3) . 2_756 ?
O19 K3 O7WA 95.6(6) . . ?
O24 K3 W1 61.4(2) . . ?
O24 K3 Na1 120.2(2) . 2_756 ?
O24 K3 O4 55.0(3) . . ?
O24 K3 O11W 119.5(3) . 2_756 ?
O24 K3 O7WA 66.4(7) . . ?
O12W K3 W1 86.2(2) 2_756 . ?
O12W K3 Na1 38.6(2) 2_756 2_756 ?
O12W K3 O4 55.2(3) 2_756 . ?
O12W K3 O24 82.4(3) 2_756 . ?
O12W K3 O11W 63.0(3) 2_756 2_756 ?
O12W K3 O7WA 128.3(5) 2_756 . ?
O11W K3 W1 67.8(2) 2_756 . ?
O11W K3 Na1 38.7(2) 2_756 2_756 ?
O11W K3 O4 64.4(3) 2_756 . ?
O6W K3 W1 133.8(3) 2_756 . ?
O6W K3 Na1 40.1(2) 2_756 2_756 ?
O6W K3 O4 117.5(3) 2_756 . ?
O6W K3 O19 141.7(3) 2_756 . ?
O6W K3 O24 144.7(3) 2_756 . ?
O6W K3 O12W 69.4(3) 2_756 2_756 ?
O6W K3 O11W 66.2(3) 2_756 2_756 ?
O6W K3 O7WA 115.4(7) 2_756 . ?
O7WA K3 W1 110.6(6) . . ?
O7WA K3 Na1 149.0(5) . 2_756 ?
O7WA K3 O4 120.6(7) . . ?
O7WA K3 O11W 168.7(5) . 2_756 ?
O7WB K3 W1 140(3) . . ?
O7WB K3 Na1 123(3) . 2_756 ?
O7WB K3 O23 62.1(16) . 2_756 ?
O7WB K3 O20 83.7(19) . 2_666 ?
O7WB K3 O4 146(3) . . ?
O7WB K3 O19 121(2) . . ?
O7WB K3 O24 91(3) . . ?
O7WB K3 O12W 121.1(17) . 2_756 ?
O7WB K3 O11W 149(3) . 2_756 ?
O7WB K3 O6W 86(3) . 2_756 ?
K1 Na1 K3 102.08(16) . 2_756 ?
K2 Na1 K1 106.14(16) 2_756 . ?
K2 Na1 K3 110.68(17) 2_756 2_756 ?
O10W Na1 K1 52.9(3) 2_756 . ?
O10W Na1 K2 53.8(3) 2_756 2_756 ?
O10W Na1 K3 124.1(3) 2_756 2_756 ?
O10W Na1 O6W 171.8(5) 2_756 . ?
O14W Na1 K1 51.6(3) . . ?
O14W Na1 K2 127.2(4) . 2_756 ?
O14W Na1 K3 120.1(4) . 2_756 ?
O14W Na1 O10W 84.8(4) . 2_756 ?
O14W Na1 O12W 87.5(4) . . ?
O14W Na1 O11W 172.8(5) . . ?
O14W Na1 O6W 94.7(4) . . ?
O12W Na1 K1 49.9(3) . . ?
O12W Na1 K2 114.3(3) . 2_756 ?
O12W Na1 K3 52.6(3) . 2_756 ?
O12W Na1 O10W 83.3(4) . 2_756 ?
O12W Na1 O11W 85.4(4) . . ?
O12W Na1 O6W 88.6(4) . . ?
O5W Na1 K1 126.8(3) . . ?
O5W Na1 K2 51.8(3) . 2_756 ?
O5W Na1 K3 130.2(3) . 2_756 ?
O5W Na1 O10W 85.4(4) . 2_756 ?
O5W Na1 O14W 99.7(4) . . ?
O5W Na1 O12W 165.9(4) . . ?
O5W Na1 O11W 87.0(4) . . ?
O5W Na1 O6W 102.7(4) . . ?
O11W Na1 K1 122.1(3) . . ?
O11W Na1 K2 55.6(3) . 2_756 ?
O11W Na1 K3 55.7(3) . 2_756 ?
O11W Na1 O10W 93.3(4) . 2_756 ?
O11W Na1 O6W 86.2(4) . . ?
O6W Na1 K1 120.9(3) . . ?
O6W Na1 K2 130.9(3) . 2_756 ?
O6W Na1 K3 49.4(3) . 2_756 ?
W5 O23 K1 109.4(4) . 2_756 ?
W5 O23 K3 146.7(5) . 2_756 ?
K1 O23 K3 103.9(3) 2_756 2_756 ?
W2 O20 K2 113.9(4) . . ?
W2 O20 K3 131.7(5) . 2_666 ?
W2 O20 Na5 112.7(6) . 1_455 ?
K2 O20 Na5 91.9(7) . 1_455 ?
K3 O20 K2 102.0(3) 2_666 . ?
K3 O20 Na5 96.6(7) 2_666 1_455 ?
W4 O22 K1 107.8(4) . 2_756 ?
W4 O22 K2 135.5(5) . 2_656 ?
K2 O22 K1 106.0(3) 2_656 2_756 ?
W4 O16 Na4 151.3(6) . . ?
Co1 O3 W5 98.9(4) . . ?
Co1 O3 W6 99.4(4) . . ?
W6 O3 W5 90.6(3) . . ?
C3 O3 W5 122.6(8) . . ?
C3 O3 Co1 115.5(8) . . ?
C3 O3 W6 124.1(9) . . ?
W4 O2 W3 91.3(3) . . ?
Co1 O2 W3 98.8(4) . . ?
Co1 O2 W4 99.2(4) . . ?
C2 O2 W3 122.4(8) . . ?
C2 O2 W4 123.5(8) . . ?
C2 O2 Co1 116.0(8) . . ?
W5 O6 W4 96.4(4) . . ?
W5 O6 K1 93.8(3) . 2_756 ?
W4 O6 K1 94.1(3) . 2_756 ?
Co1 O6 W5 107.2(4) . . ?
Co1 O6 W4 106.4(4) . . ?
Co1 O6 K1 148.3(4) . 2_756 ?
W3 O21 K1 128.4(5) . 1_455 ?
W3 O21 K2 113.3(5) . . ?
W3 O21 Na5 112.4(6) . 1_455 ?
K1 O21 K2 105.2(3) 1_455 . ?
K1 O21 Na5 99.9(7) 1_455 1_455 ?
Na5 O21 K2 90.6(7) 1_455 . ?
Co1 O4 W1 106.8(4) . . ?
Co1 O4 W6 107.2(4) . . ?
Co1 O4 K3 152.5(4) . . ?
W1 O4 W6 96.2(4) . . ?
W1 O4 K3 90.2(3) . . ?
W6 O4 K3 91.8(3) . . ?
K2 O10W K1 166.7(4) . 2_756 ?
Na1 O10W K1 86.2(3) 2_756 2_756 ?
Na1 O10W K2 84.4(3) 2_756 . ?
W3 O9 W4 119.2(5) . . ?
W1 O12 W6 108.2(5) . . ?
W1 O19 K2 134.4(5) . 2_666 ?
W1 O19 K3 115.6(5) . . ?
K2 O19 K3 100.6(3) 2_666 . ?
W4 O10 W5 107.5(4) . . ?
W5 O11 W6 119.4(5) . . ?
W5 O11 K1 136.5(4) . . ?
W6 O11 K1 90.3(4) . . ?
W2 O7 W1 119.9(5) . . ?
W2 O8 W3 107.6(4) . . ?
W3 O15 Na3 139.8(6) . 2_655 ?
W6 O24 K1 107.4(4) . . ?
W6 O24 K3 113.1(4) . . ?
W6 O24 Na5 121.8(8) . . ?
K1 O24 K3 100.9(3) . . ?
Na5 O24 K1 101.7(8) . . ?
Na5 O24 K3 109.1(6) . . ?
W3 O5 W2 97.1(3) . . ?
W3 O5 K2 91.6(3) . . ?
W2 O5 K2 89.3(3) . . ?
Co1 O5 W3 107.5(4) . . ?
Co1 O5 W2 106.9(4) . . ?
Co1 O5 K2 152.8(4) . . ?
W2 O1 W1 90.9(3) . . ?
Co1 O1 W2 98.5(4) . . ?
Co1 O1 W1 97.9(3) . . ?
C1 O1 W2 123.7(8) . . ?
C1 O1 Co1 116.4(8) . . ?
C1 O1 W1 123.3(9) . . ?
Na1 O14W K1 89.2(4) . . ?
K1 O12W K3 170.7(4) . 2_756 ?
Na1 O12W K1 90.5(4) . . ?
Na1 O12W K3 88.8(4) . 2_756 ?
Na1 O5W K2 88.1(4) . 2_756 ?
K2 O11W K3 166.0(4) 2_756 2_756 ?
Na1 O11W K2 83.9(4) . 2_756 ?
Na1 O11W K3 85.6(3) . 2_756 ?
Na1 O6W K3 90.5(4) . 2_756 ?
C5 O25 Na3 139.2(11) . . ?
C1 C4 C3 112.0(12) . . ?
C1 C4 C5 106.5(12) . . ?
C2 C4 C1 111.9(12) . . ?
C2 C4 C3 111.2(12) . . ?
C2 C4 C5 107.9(12) . . ?
C5 C4 C3 107.1(11) . . ?
O1 C1 C4 113.3(11) . . ?
O3 C3 C4 113.6(12) . . ?
O2 C2 C4 113.5(11) . . ?
O25 C5 C4 111.2(12) . . ?
O16 Na4 O4WA 78.6(8) . . ?
O16 Na4 O8W 76.2(5) . . ?
O16 Na4 O2WA 107.3(7) . 2_655 ?
O16 Na4 O2WA 82.4(7) . . ?
O15W Na4 O16 136.5(7) . . ?
O15W Na4 O4WA 125.6(10) . . ?
O15W Na4 O8W 74.5(7) . . ?
O15W Na4 O2WA 97.7(9) . . ?
O15W Na4 O2WA 111.1(9) . 2_655 ?
O8W Na4 O4WA 79.3(8) . . ?
O8W Na4 O2WA 136.8(8) . . ?
O8W Na4 O2WA 160.6(9) . 2_655 ?
O2WA Na4 O4WA 132.5(10) . . ?
O2WA Na4 O4WA 82.7(9) 2_655 . ?
O2WA Na4 O2WA 62.2(11) . 2_655 ?
O15 Na3 O25 109.3(6) 2_655 . ?
O15 Na3 O2WB 83.4(7) 2_655 . ?
O2WB Na3 O25 103.4(8) . . ?
O4WB Na3 O15 176.6(10) . 2_655 ?
O4WB Na3 O25 73.9(9) . . ?
O4WB Na3 O2WB 94.8(10) . . ?
O18 Na3 O15 88.9(5) 2_755 2_655 ?
O18 Na3 O25 70.7(5) 2_755 . ?
O18 Na3 O2WB 168.3(9) 2_755 . ?
O18 Na3 O4WB 93.2(9) 2_755 . ?
O3WB Na3 O15 76.3(9) . 2_655 ?
O3WB Na3 O25 154.8(11) . . ?
O3WB Na3 O2WB 101.6(12) . . ?
O3WB Na3 O4WB 101.3(12) . . ?
O3WB Na3 O18 85.1(11) . 2_755 ?
Na4 O2WA Na4 117.8(11) . 2_655 ?
O8W Na2 O15W 67.8(7) . . ?
O8W Na2 O3WC 97.5(16) . . ?
O8W Na2 O9WB 85.1(10) . 2_745 ?
O8W Na2 O9WB 80.3(10) . . ?
O1WB Na2 O8W 119.7(14) . . ?
O1WB Na2 O3WC 97.5(17) . . ?
O1WB Na2 O1WA 16.9(19) . . ?
O1WB Na2 O9WB 69.2(13) . . ?
O1WB Na2 O9WB 155.1(16) . 2_745 ?
O1WB Na2 O9WA 83.0(14) . 2_745 ?
O3WC Na2 O9WB 75.2(16) . 2_745 ?
O1WA Na2 O8W 103(2) . . ?
O1WA Na2 O3WC 103(2) . . ?
O1WA Na2 O9WB 61.0(17) . . ?
O1WA Na2 O9WB 172(2) . 2_745 ?
O9WB Na2 O3WC 162.2(16) . . ?
O9WB Na2 O9WB 121.8(8) . 2_745 ?
O9WA Na2 O8W 88.8(13) . . ?
O9WA Na2 O8W 75.4(11) 2_745 . ?
O9WA Na2 O1WB 150.8(18) . . ?
O9WA Na2 O3WC 171.8(19) 2_745 . ?
O9WA Na2 O3WC 71.0(18) . . ?
O9WA Na2 O1WA 168(2) . . ?
O9WA Na2 O1WA 75.4(18) 2_745 . ?
O9WA Na2 O9WB 14.4(8) 2_745 . ?
O9WA Na2 O9WB 5.2(15) . 2_745 ?
O9WA Na2 O9WB 107.6(11) 2_745 2_745 ?
O9WA Na2 O9WB 126.3(14) . . ?
O9WA Na2 O9WA 112.3(14) . 2_745 ?
K2 Na5 K1 64.4(5) 1_655 . ?
K2 Na5 K3 62.6(5) 1_655 2_766 ?
K3 Na5 K1 124.9(8) 2_766 . ?
O20 Na5 K1 102.6(10) 1_655 . ?
O20 Na5 K2 43.1(5) 1_655 1_655 ?
O20 Na5 K3 40.5(5) 1_655 2_766 ?
O20 Na5 O7WA 85.8(10) 1_655 . ?
O20 Na5 O7WB 77.0(19) 1_655 2_766 ?
O20 Na5 O3WB 102.3(9) 1_655 2_755 ?
O21 Na5 K1 39.1(5) 1_655 . ?
O21 Na5 K2 44.8(5) 1_655 1_655 ?
O21 Na5 K3 103.4(10) 1_655 2_766 ?
O21 Na5 O20 68.1(8) 1_655 1_655 ?
O21 Na5 O7WA 76.0(9) 1_655 . ?
O21 Na5 O7WB 142(2) 1_655 2_766 ?
O21 Na5 O3WB 83.7(9) 1_655 2_755 ?
O24 Na5 K1 39.3(5) . . ?
O24 Na5 K2 98.0(9) . 1_655 ?
O24 Na5 K3 140.5(7) . 2_766 ?
O24 Na5 O20 140.3(13) . 1_655 ?
O24 Na5 O21 77.6(9) . 1_655 ?
O24 Na5 O7WA 66.6(7) . . ?
O24 Na5 O7WB 127(2) . 2_766 ?
O24 Na5 O3WB 92.8(12) . 2_755 ?
O7WA Na5 K1 59.8(7) . . ?
O7WA Na5 K2 50.1(7) . 1_655 ?
O7WA Na5 K3 75.2(7) . 2_766 ?
O7WB Na5 K1 148(3) 2_766 . ?
O7WB Na5 K2 99.5(18) 2_766 1_655 ?
O7WB Na5 K3 39.2(15) 2_766 2_766 ?
O7WB Na5 O3WB 118(3) 2_766 2_755 ?
O3WB Na5 K1 93.8(10) 2_755 . ?
O3WB Na5 K2 122.1(11) 2_755 1_655 ?
O3WB Na5 K3 126.7(10) 2_755 2_766 ?
O3WA Na5 K1 107.1(16) 2_755 . ?
O3WA Na5 K2 141.2(18) 2_755 1_655 ?
O3WA Na5 K3 123.3(16) 2_755 2_766 ?
O3WA Na5 O20 112.6(17) 2_755 1_655 ?
O3WA Na5 O21 103.4(17) 2_755 1_655 ?
O3WA Na5 O24 93.8(17) 2_755 . ?
O3WA Na5 O7WA 160(2) 2_755 . ?
W6 O18 Na3 158.3(8) . 2_755 ?
K3 O7WA K2 157.0(8) . 1_655 ?
K3 O7WA Na5 97.4(9) . . ?
Na5 O7WA K2 80.0(11) . 1_655 ?
Na2 O9WB Na2 58.2(8) . 2_745 ?
O9WA O9WB Na2 18(6) 2_745 2_745 ?
O9WA O9WB Na2 74(6) 2_745 . ?
Na2 O9WA Na2 67.7(14) . 2_745 ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.582
_oxdiff_exptl_absorpt_empirical_full_min 0.579
####################################################################### 
# 
# 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_cow6sch3

_database_code_depnum_ccdc_archive 'CCDC 1571068'
_audit_update_record             
;
2017-08-30 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_audit_creation_date             2017-08-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'0.5(C10 H18 Co2 K6 Na5.5 O71 W12), 4.5(O), 0.25(Na)'
_chemical_formula_sum            'C5 H41 Co K3 Na3 O40 W6'
_chemical_formula_weight         2089.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Co W O C Na K'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 '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           164
_space_group_name_H-M_alt        'P -3 m 1'
_space_group_name_Hall           '-P 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, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'

_cell_length_a                   13.1966(4)
_cell_length_b                   13.1966(4)
_cell_length_c                   16.4773(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     2485.08(17)
_cell_formula_units_Z            2.00004
_cell_measurement_reflns_used    2265
_cell_measurement_temperature    298
_cell_measurement_theta_max      76.2150
_cell_measurement_theta_min      4.6620
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    30.861
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.12570
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.27b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    2.793
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             1904
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5748
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.544
_diffrn_reflns_theta_min         3.868
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2137
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -107.00 -18.00   1.00    1.00    --  -40.81 -57.00 -60.00   89
  2  ω     30.00  90.00   1.00    1.00    --   40.81-126.00 125.00   60
  3  ω     49.00 138.00   1.00    1.57    --  111.52 -61.00-150.00   89
  4  ω     33.00 148.00   1.00    1.57    --  111.52 -15.00-180.00  115
  5  ω     64.00 109.00   1.00    1.57    --  111.52-125.00  30.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0089726000
_diffrn_orient_matrix_UB_12      -0.0291820000
_diffrn_orient_matrix_UB_13      0.0892745000
_diffrn_orient_matrix_UB_21      0.0551849000
_diffrn_orient_matrix_UB_22      -0.0734161000
_diffrn_orient_matrix_UB_23      -0.0271049000
_diffrn_orient_matrix_UB_31      0.1226944000
_diffrn_orient_matrix_UB_32      0.1092373000
_diffrn_orient_matrix_UB_33      0.0056202000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1571
_reflns_number_total             1952
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     61.08
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.27b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         1.947
_refine_diff_density_min         -1.927
_refine_diff_density_rms         0.280
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1952
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0739P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1297
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O1W) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(O3W) \\sim Ueq, Uanis(O3W) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
3. Others
 Fixed Sof: H1a(0.5) H1b(0.5) O7W(0.25) O2W(0.08333) Na3(0.08333) O3W(0.08333)
 O1W(0.25) Na4B(0.04167) Na4A(0.04167)
 Fixed Z: H3(0.97586)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1a,H1b)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.67191(4) 0.58106(4) 0.67767(2) 0.03237(19) Uani 1 1 d . . . . .
Co1 Co 0.6667 0.3333 0.68511(15) 0.0217(7) Uani 1 6 d S T P . .
K1 K 0.6341(5) 0.8170(2) 0.53298(19) 0.0592(11) Uani 1 2 d S T P . .
Na1 Na 0.3333 0.6667 0.6175(5) 0.044(2) Uani 1 6 d S T P . .
O2 O 0.7414(4) 0.4827(8) 0.6287(5) 0.029(2) Uani 1 2 d S T P . .
O4 O 0.5292(4) 0.4708(4) 0.6222(4) 0.033(2) Uani 1 2 d S T P . .
O1 O 0.8081(9) 0.4040(4) 0.7473(5) 0.033(2) Uani 1 2 d S T P . .
Na2 Na 0.3333 0.6667 0.8427(9) 0.103(7) Uani 1 6 d S T P . .
O3 O 0.8140(5) 0.6280(9) 0.7390(5) 0.036(2) Uani 1 2 d S T P . .
O6 O 0.7221(8) 0.6894(8) 0.6037(4) 0.0460(19) Uani 1 1 d . . . . .
O5 O 0.6104(7) 0.6274(7) 0.7533(4) 0.0446(19) Uani 1 1 d . . . . .
O4W O 0.4207(5) 0.5793(5) 0.5379(5) 0.048(3) Uani 1 2 d S T P . .
O5W O 0.5052(12) 0.7526(6) 0.6959(8) 0.062(4) Uani 1 2 d S T P . .
C1 C 0.7960(13) 0.3980(7) 0.8348(6) 0.035(3) Uani 1 2 d S T P . .
H1A H 0.8349 0.4768 0.8566 0.042 Uiso 0.5 1 calc R . . . .
H1B H 0.8349 0.3580 0.8566 0.042 Uiso 0.5 1 calc R . . . .
C2 C 0.6667 0.3333 0.8629(11) 0.030(5) Uani 1 6 d S T P . .
C3 C 0.6667 0.3333 0.9554(13) 0.051(8) Uani 1 6 d S T P . .
O6W O 0.4465(10) 0.5535(10) 0.8912(10) 0.152(11) Uani 1 2 d S T P . .
O8W O 0.8619(18) 0.724(4) 0.897(2) 0.29(2) Uani 1 2 d S T P . .
O7W O 0.350(3) 0.350(3) 1.0000 0.138(19) Uani 0.5 2 d S T P . .
O2W O 0.885(11) 0.942(5) 0.675(10) 0.12(5) Uani 0.1667 2 d S T P A 1
Na3 Na 1.112(5) 1.056(2) 0.663(5) 0.10(2) Uani 0.1667 2 d S T P A 2
O3W O 0.946(4) 1.054(4) 0.514(6) 0.086(17) Uani 0.1667 2 d S TU P B 2
H3 H 0.587(18) 0.293(9) 0.9759 0.103 Uiso 1 2 d RS T P . .
O1W O 0.802(7) 0.901(3) 0.802(5) 0.22(3) Uani 0.5 2 d S TU P C 2
Na4B Na 1.0000 1.0000 0.883(5) 0.14(4) Uani 0.25 6 d S T P C 2
Na4A Na 1.0000 1.0000 0.928(5) 0.18(6) Uani 0.25 6 d S T P D 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 W1 3.1307(10) 11_655 ?
W1 K1 3.856(3) 9_656 ?
W1 O2 2.089(6) . ?
W1 O4 1.939(4) . ?
W1 O1 2.332(7) 2_655 ?
W1 O3 1.939(5) . ?
W1 O6 1.739(7) . ?
W1 O5 1.757(7) . ?
Co1 O2 1.944(9) 3_665 ?
Co1 O2 1.944(9) 2_655 ?
Co1 O2 1.944(9) . ?
Co1 O1 1.913(9) 2_655 ?
Co1 O1 1.913(9) 3_665 ?
Co1 O1 1.913(9) . ?
K1 W1 3.856(3) 8_566 ?
K1 W1 3.856(3) 4_556 ?
K1 Na1 3.708(6) . ?
K1 O2 3.176(9) 8_566 ?
K1 O6 2.738(8) 12_565 ?
K1 O6 2.844(8) 8_566 ?
K1 O6 2.738(8) . ?
K1 O6 2.844(8) 4_556 ?
K1 O4W 2.990(4) . ?
K1 O4W 2.990(4) 2_665 ?
K1 O5W 3.061(15) . ?
K1 O3W 3.04(10) 9_656 ?
Na1 K1 3.709(6) 3_565 ?
Na1 K1 3.709(6) 2_665 ?
Na1 Na2 3.711(17) . ?
Na1 O4W 2.389(12) 2_665 ?
Na1 O4W 2.389(11) . ?
Na1 O4W 2.389(12) 3_565 ?
Na1 O5W 2.350(13) 2_665 ?
Na1 O5W 2.350(13) 3_565 ?
Na1 O5W 2.350(13) . ?
O2 W1 2.089(6) 11_655 ?
O2 K1 3.176(9) 9_656 ?
O4 W1 1.939(4) 10_665 ?
O1 W1 2.332(7) 11_655 ?
O1 W1 2.332(6) 3_665 ?
O1 C1 1.448(12) . ?
Na2 O5W 3.117(19) . ?
Na2 O5W 3.117(19) 3_565 ?
Na2 O5W 3.117(19) 2_665 ?
Na2 O6W 2.71(2) 3_565 ?
Na2 O6W 2.71(2) 2_665 ?
Na2 O6W 2.71(2) . ?
O3 W1 1.939(5) 11_655 ?
O6 K1 2.844(8) 9_656 ?
O6 Na3 2.95(4) 10_775 ?
O6 Na3 2.95(4) 3_675 ?
O4W K1 2.991(4) 3_565 ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C1 C2 1.549(16) . ?
C2 C1 1.549(16) 3_665 ?
C2 C1 1.549(16) 2_655 ?
C2 C3 1.52(3) . ?
C3 H3 1.0(2) . ?
O2W Na3 2.61(13) . ?
Na3 K1 4.28(4) 2_765 ?
Na3 K1 4.28(4) 3_675 ?
Na3 K1 4.34(6) 7_776 ?
Na3 O6 2.95(4) 10_775 ?
Na3 O6 2.95(4) 2_765 ?
Na3 O3W 2.46(14) 3_675 ?
Na3 O1W 3.02(11) 3_675 ?
Na3 O1W 3.02(11) 2_765 ?
O3W K1 3.04(10) 8_566 ?
O3W Na3 2.46(14) 2_765 ?
O3W O3W 1.32(11) 9_656 ?
O3W O3W 1.32(11) 8_566 ?
O1W Na4B 2.62(8) 2_765 ?
O1W Na4B 2.62(8) 12_565 ?
O1W Na4B 2.62(8) 11_655 ?
O1W Na4B 2.62(8) 10_775 ?
O1W Na4B 2.62(8) . ?
O1W Na4B 2.62(8) 3_675 ?
Na4B Na3 3.84(11) 3_675 ?
Na4B Na3 3.84(11) 10_775 ?
Na4B Na3 3.84(10) 2_765 ?
Na4B O1W 2.62(8) 2_765 ?
Na4B O1W 2.62(8) 3_675 ?
Na4B Na4B 0.00000(4) 12_565 ?
Na4B Na4B 0.00000(4) 11_655 ?
Na4B Na4B 0.00000(4) 10_775 ?
Na4B Na4B 0.00000(4) 2_765 ?
Na4B Na4B 0.00000(4) 3_675 ?

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
W1 W1 K1 66.05(2) 11_655 9_656 ?
O2 W1 W1 41.48(18) . 11_655 ?
O2 W1 K1 55.4(2) . 9_656 ?
O2 W1 O1 70.7(3) . 2_655 ?
O4 W1 W1 126.6(3) . 11_655 ?
O4 W1 K1 85.4(2) . 9_656 ?
O4 W1 O2 85.1(3) . . ?
O4 W1 O1 73.2(3) . 2_655 ?
O4 W1 O3 155.0(4) . . ?
O1 W1 W1 85.9(2) 2_655 11_655 ?
O1 W1 K1 123.4(2) 2_655 9_656 ?
O3 W1 W1 36.16(19) . 11_655 ?
O3 W1 K1 95.6(2) . 9_656 ?
O3 W1 O2 75.2(3) . . ?
O3 W1 O1 85.8(4) . 2_655 ?
O6 W1 W1 91.7(3) . 11_655 ?
O6 W1 K1 43.0(3) . 9_656 ?
O6 W1 O2 97.8(3) . . ?
O6 W1 O4 96.6(3) . . ?
O6 W1 O1 164.9(3) . 2_655 ?
O6 W1 O3 101.1(4) . . ?
O6 W1 O5 105.3(4) . . ?
O5 W1 W1 129.5(3) . 11_655 ?
O5 W1 K1 148.2(3) . 9_656 ?
O5 W1 O2 156.0(3) . . ?
O5 W1 O4 98.7(4) . . ?
O5 W1 O1 87.6(3) . 2_655 ?
O5 W1 O3 93.5(3) . . ?
O2 Co1 O2 99.0(3) 3_665 . ?
O2 Co1 O2 99.0(3) 3_665 2_655 ?
O2 Co1 O2 99.0(3) 2_655 . ?
O1 Co1 O2 83.4(2) 2_655 2_655 ?
O1 Co1 O2 83.4(2) 3_665 2_655 ?
O1 Co1 O2 176.2(4) 3_665 . ?
O1 Co1 O2 83.4(2) 3_665 3_665 ?
O1 Co1 O2 83.4(2) . 3_665 ?
O1 Co1 O2 83.4(2) 2_655 . ?
O1 Co1 O2 176.2(4) . 2_655 ?
O1 Co1 O2 176.2(4) 2_655 3_665 ?
O1 Co1 O2 83.4(2) . . ?
O1 Co1 O1 94.0(4) . 2_655 ?
O1 Co1 O1 94.0(4) . 3_665 ?
O1 Co1 O1 94.0(4) 3_665 2_655 ?
W1 K1 W1 47.91(4) 4_556 8_566 ?
Na1 K1 W1 101.10(16) . 8_566 ?
Na1 K1 W1 101.10(16) . 4_556 ?
O2 K1 W1 32.80(11) 8_566 8_566 ?
O2 K1 W1 32.80(11) 8_566 4_556 ?
O2 K1 Na1 79.1(2) 8_566 . ?
O6 K1 W1 24.66(16) 8_566 8_566 ?
O6 K1 W1 24.66(16) 4_556 4_556 ?
O6 K1 W1 96.03(16) . 4_556 ?
O6 K1 W1 63.45(15) 8_566 4_556 ?
O6 K1 W1 140.95(17) . 8_566 ?
O6 K1 W1 63.45(15) 4_556 8_566 ?
O6 K1 W1 96.03(16) 12_565 8_566 ?
O6 K1 W1 140.95(17) 12_565 4_556 ?
O6 K1 Na1 120.2(2) 8_566 . ?
O6 K1 Na1 100.4(2) . . ?
O6 K1 Na1 100.4(2) 12_565 . ?
O6 K1 Na1 120.2(2) 4_556 . ?
O6 K1 O2 123.85(18) 12_565 8_566 ?
O6 K1 O2 57.1(2) 4_556 8_566 ?
O6 K1 O2 123.85(19) . 8_566 ?
O6 K1 O2 57.1(2) 8_566 8_566 ?
O6 K1 O6 136.5(3) . 8_566 ?
O6 K1 O6 77.6(2) 12_565 8_566 ?
O6 K1 O6 77.6(2) . 4_556 ?
O6 K1 O6 111.6(4) 12_565 . ?
O6 K1 O6 136.5(4) 12_565 4_556 ?
O6 K1 O6 69.3(3) 4_556 8_566 ?
O6 K1 O4W 82.8(3) 8_566 2_665 ?
O6 K1 O4W 79.0(3) . . ?
O6 K1 O4W 79.0(3) 12_565 2_665 ?
O6 K1 O4W 82.8(3) 4_556 . ?
O6 K1 O4W 140.0(3) 12_565 . ?
O6 K1 O4W 140.0(3) . 2_665 ?
O6 K1 O4W 122.1(3) 8_566 . ?
O6 K1 O4W 122.1(3) 4_556 2_665 ?
O6 K1 O5W 78.7(2) . . ?
O6 K1 O5W 143.2(2) 8_566 . ?
O6 K1 O5W 78.7(2) 12_565 . ?
O6 K1 O5W 143.2(2) 4_556 . ?
O6 K1 O3W 65.5(15) 8_566 9_656 ?
O6 K1 O3W 65.5(15) 4_556 9_656 ?
O6 K1 O3W 75.6(10) 12_565 9_656 ?
O6 K1 O3W 75.6(10) . 9_656 ?
O4W K1 W1 70.22(18) . 4_556 ?
O4W K1 W1 97.5(2) 2_665 4_556 ?
O4W K1 W1 70.22(18) 2_665 8_566 ?
O4W K1 W1 97.5(2) . 8_566 ?
O4W K1 Na1 40.0(2) . . ?
O4W K1 Na1 40.0(2) 2_665 . ?
O4W K1 O2 65.1(2) . 8_566 ?
O4W K1 O2 65.1(2) 2_665 8_566 ?
O4W K1 O4W 70.6(5) . 2_665 ?
O4W K1 O5W 65.4(3) . . ?
O4W K1 O5W 65.4(3) 2_665 . ?
O4W K1 O3W 142.8(6) 2_665 9_656 ?
O4W K1 O3W 142.8(6) . 9_656 ?
O5W K1 W1 135.5(2) . 8_566 ?
O5W K1 W1 135.5(2) . 4_556 ?
O5W K1 Na1 39.2(3) . . ?
O5W K1 O2 118.2(3) . 8_566 ?
O3W K1 W1 85.7(17) 9_656 8_566 ?
O3W K1 W1 85.7(17) 9_656 4_556 ?
O3W K1 Na1 172.5(19) 9_656 . ?
O3W K1 O2 108.4(19) 9_656 8_566 ?
O3W K1 O5W 133.4(19) 9_656 . ?
K1 Na1 K1 106.76(15) . 3_565 ?
K1 Na1 K1 106.76(15) 2_665 . ?
K1 Na1 K1 106.76(15) 2_665 3_565 ?
K1 Na1 Na2 112.06(14) 2_665 . ?
K1 Na1 Na2 112.06(14) . . ?
K1 Na1 Na2 112.06(14) 3_565 . ?
O4W Na1 K1 124.6(4) 3_565 . ?
O4W Na1 K1 124.6(4) 2_665 3_565 ?
O4W Na1 K1 124.6(4) . 2_665 ?
O4W Na1 K1 53.59(7) . . ?
O4W Na1 K1 53.59(7) . 3_565 ?
O4W Na1 K1 53.59(7) 3_565 2_665 ?
O4W Na1 K1 53.59(7) 2_665 2_665 ?
O4W Na1 K1 53.59(7) 2_665 . ?
O4W Na1 K1 53.59(7) 3_565 3_565 ?
O4W Na1 Na2 123.3(3) . . ?
O4W Na1 Na2 123.3(3) 2_665 . ?
O4W Na1 Na2 123.3(3) 3_565 . ?
O4W Na1 O4W 92.7(4) 3_565 2_665 ?
O4W Na1 O4W 92.7(4) 3_565 . ?
O4W Na1 O4W 92.7(4) 2_665 . ?
O5W Na1 K1 126.41(6) . 2_665 ?
O5W Na1 K1 126.41(6) 3_565 2_665 ?
O5W Na1 K1 55.4(4) . . ?
O5W Na1 K1 126.41(6) 3_565 . ?
O5W Na1 K1 126.41(6) 2_665 3_565 ?
O5W Na1 K1 55.4(4) 2_665 2_665 ?
O5W Na1 K1 126.41(6) 2_665 . ?
O5W Na1 K1 126.41(6) . 3_565 ?
O5W Na1 K1 55.4(4) 3_565 3_565 ?
O5W Na1 Na2 56.7(4) 2_665 . ?
O5W Na1 Na2 56.7(4) 3_565 . ?
O5W Na1 Na2 56.7(4) . . ?
O5W Na1 O4W 87.3(3) . . ?
O5W Na1 O4W 180.0(8) . 3_565 ?
O5W Na1 O4W 87.3(3) 2_665 2_665 ?
O5W Na1 O4W 87.3(3) 2_665 3_565 ?
O5W Na1 O4W 180.0(5) 2_665 . ?
O5W Na1 O4W 87.3(3) 3_565 . ?
O5W Na1 O4W 87.3(3) . 2_665 ?
O5W Na1 O4W 180.0(5) 3_565 2_665 ?
O5W Na1 O4W 87.3(3) 3_565 3_565 ?
O5W Na1 O5W 92.7(5) 2_665 . ?
O5W Na1 O5W 92.7(6) 2_665 3_565 ?
O5W Na1 O5W 92.7(5) . 3_565 ?
W1 O2 W1 97.0(4) . 11_655 ?
W1 O2 K1 91.8(3) 11_655 9_656 ?
W1 O2 K1 91.8(3) . 9_656 ?
Co1 O2 W1 106.7(3) . . ?
Co1 O2 W1 106.7(3) . 11_655 ?
Co1 O2 K1 151.6(4) . 9_656 ?
W1 O4 W1 118.8(4) . 10_665 ?
W1 O1 W1 91.4(3) 3_665 11_655 ?
Co1 O1 W1 98.9(3) . 11_655 ?
Co1 O1 W1 98.9(3) . 3_665 ?
C1 O1 W1 122.5(4) . 11_655 ?
C1 O1 W1 122.5(4) . 3_665 ?
C1 O1 Co1 116.9(9) . . ?
O5W Na2 Na1 39.1(3) 2_665 . ?
O5W Na2 Na1 39.1(3) 3_565 . ?
O5W Na2 Na1 39.1(3) . . ?
O5W Na2 O5W 66.2(5) 3_565 . ?
O5W Na2 O5W 66.2(5) 2_665 3_565 ?
O5W Na2 O5W 66.2(5) 2_665 . ?
O6W Na2 Na1 107.1(4) . . ?
O6W Na2 Na1 107.1(4) 2_665 . ?
O6W Na2 Na1 107.1(4) 3_565 . ?
O6W Na2 O5W 85.9(3) 2_665 . ?
O6W Na2 O5W 85.9(3) . . ?
O6W Na2 O5W 146.2(6) 2_665 3_565 ?
O6W Na2 O5W 146.2(6) . 2_665 ?
O6W Na2 O5W 85.9(3) . 3_565 ?
O6W Na2 O5W 85.9(3) 3_565 2_665 ?
O6W Na2 O5W 146.2(6) 3_565 . ?
O6W Na2 O5W 85.9(3) 3_565 3_565 ?
O6W Na2 O5W 85.9(3) 2_665 2_665 ?
O6W Na2 O6W 111.7(4) 3_565 . ?
O6W Na2 O6W 111.7(4) 2_665 . ?
O6W Na2 O6W 111.7(4) 2_665 3_565 ?
W1 O3 W1 107.7(4) 11_655 . ?
W1 O6 K1 134.4(4) . . ?
W1 O6 K1 112.3(4) . 9_656 ?
W1 O6 Na3 107.4(17) . 3_675 ?
W1 O6 Na3 107.4(17) . 10_775 ?
K1 O6 K1 101.4(2) . 9_656 ?
K1 O6 Na3 96.9(12) 9_656 10_775 ?
K1 O6 Na3 97.7(11) . 10_775 ?
K1 O6 Na3 97.7(11) . 3_675 ?
K1 O6 Na3 96.9(12) 9_656 3_675 ?
Na3 O6 Na3 0(3) 3_675 10_775 ?
K1 O4W K1 168.9(5) . 3_565 ?
Na1 O4W K1 86.4(2) . 3_565 ?
Na1 O4W K1 86.4(2) . . ?
K1 O5W Na2 169.7(5) . . ?
Na1 O5W K1 85.4(4) . . ?
Na1 O5W Na2 84.2(5) . . ?
O1 C1 H1A 109.0 . . ?
O1 C1 H1B 109.0 . . ?
O1 C1 C2 112.8(12) . . ?
H1A C1 H1B 107.8 . . ?
C2 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
C1 C2 C1 111.5(7) . 2_655 ?
C1 C2 C1 111.5(7) 3_665 2_655 ?
C1 C2 C1 111.5(7) . 3_665 ?
C3 C2 C1 107.4(8) . 3_665 ?
C3 C2 C1 107.4(8) . 2_655 ?
C3 C2 C1 107.4(8) . . ?
C2 C3 H3 110(5) . . ?
K1 Na3 K1 115.5(17) 2_765 3_675 ?
K1 Na3 K1 60.2(8) 3_675 7_776 ?
K1 Na3 K1 60.2(8) 2_765 7_776 ?
O6 Na3 K1 40.6(8) 2_765 7_776 ?
O6 Na3 K1 98.9(14) 2_765 3_675 ?
O6 Na3 K1 40.6(8) 10_775 7_776 ?
O6 Na3 K1 98.9(14) 10_775 2_765 ?
O6 Na3 K1 39.3(5) 2_765 2_765 ?
O6 Na3 K1 39.3(5) 10_775 3_675 ?
O6 Na3 O6 66.6(11) 2_765 10_775 ?
O6 Na3 O1W 86.3(17) 2_765 2_765 ?
O6 Na3 O1W 86.3(17) 10_775 3_675 ?
O6 Na3 O1W 130(3) 10_775 2_765 ?
O6 Na3 O1W 130(3) 2_765 3_675 ?
O2W Na3 K1 136(5) . 7_776 ?
O2W Na3 K1 103(2) . 2_765 ?
O2W Na3 K1 103(2) . 3_675 ?
O2W Na3 O6 142(2) . 2_765 ?
O2W Na3 O6 142(3) . 10_775 ?
O3W Na3 K1 43(2) 3_675 7_776 ?
O3W Na3 K1 60.3(11) 3_675 3_675 ?
O3W Na3 K1 60.3(11) 3_675 2_765 ?
O3W Na3 O6 72(2) 3_675 2_765 ?
O3W Na3 O6 72(2) 3_675 10_775 ?
O3W Na3 O1W 139.4(16) 3_675 3_675 ?
O3W Na3 O1W 139.4(16) 3_675 2_765 ?
O1W Na3 K1 80.9(13) 3_675 3_675 ?
O1W Na3 K1 80.9(13) 2_765 2_765 ?
O1W Na3 K1 160(2) 3_675 2_765 ?
O1W Na3 K1 126.9(16) 3_675 7_776 ?
O1W Na3 K1 126.9(16) 2_765 7_776 ?
O1W Na3 K1 160(2) 2_765 3_675 ?
O1W Na3 O1W 81(3) 2_765 3_675 ?
Na3 O3W K1 103(3) 2_765 8_566 ?
O3W O3W K1 112(5) 8_566 8_566 ?
O3W O3W K1 112(5) 9_656 8_566 ?
O3W O3W Na3 110(9) 9_656 2_765 ?
O3W O3W Na3 110(9) 8_566 2_765 ?
O3W O3W O3W 109(9) 9_656 8_566 ?
Na4B O1W Na4B 0(3) . 10_775 ?
Na4B O1W Na4B 0(3) 12_565 3_675 ?
Na4B O1W Na4B 0(3) . 2_765 ?
Na4B O1W Na4B 0(3) 10_775 3_675 ?
Na4B O1W Na4B 0(3) 11_655 3_675 ?
Na4B O1W Na4B 0(3) 11_655 12_565 ?
Na4B O1W Na4B 0(3) 12_565 2_765 ?
Na4B O1W Na4B 0(3) 11_655 . ?
Na4B O1W Na4B 0(3) 11_655 2_765 ?
Na4B O1W Na4B 0(3) . 3_675 ?
Na4B O1W Na4B 0(3) . 12_565 ?
Na4B O1W Na4B 0(3) 10_775 2_765 ?
Na4B O1W Na4B 0(3) 11_655 10_775 ?
Na4B O1W Na4B 0(3) 12_565 10_775 ?
Na4B O1W Na4B 0(3) 3_675 2_765 ?
Na3 Na4B Na3 33.7(18) 10_775 2_765 ?
Na3 Na4B Na3 0.0(18) 10_775 3_675 ?
Na3 Na4B Na3 33.7(18) 3_675 2_765 ?
O1W Na4B Na3 52(2) 3_675 2_765 ?
O1W Na4B Na3 79(3) 3_675 3_675 ?
O1W Na4B Na3 79(3) 2_765 2_765 ?
O1W Na4B Na3 52(2) . 3_675 ?
O1W Na4B Na3 52(2) . 10_775 ?
O1W Na4B Na3 52(2) 2_765 3_675 ?
O1W Na4B Na3 52(2) 2_765 10_775 ?
O1W Na4B Na3 52(2) . 2_765 ?
O1W Na4B Na3 79(3) 3_675 10_775 ?
O1W Na4B O1W 97(3) . 3_675 ?
O1W Na4B O1W 97(3) 3_675 2_765 ?
O1W Na4B O1W 97(3) . 2_765 ?
Na4B Na4B Na3 0(10) 10_775 2_765 ?
Na4B Na4B Na3 0(10) 10_775 3_675 ?
Na4B Na4B Na3 0(10) 12_565 3_675 ?
Na4B Na4B Na3 0(10) 12_565 2_765 ?
Na4B Na4B Na3 0(10) 3_675 10_775 ?
Na4B Na4B Na3 0(10) 2_765 2_765 ?
Na4B Na4B Na3 0(10) 12_565 10_775 ?
Na4B Na4B Na3 0(10) 2_765 3_675 ?
Na4B Na4B Na3 0(10) 11_655 10_775 ?
Na4B Na4B Na3 0(10) 2_765 10_775 ?
Na4B Na4B Na3 0(10) 11_655 3_675 ?
Na4B Na4B Na3 0(10) 3_675 3_675 ?
Na4B Na4B Na3 0(10) 3_675 2_765 ?
Na4B Na4B Na3 0(10) 11_655 2_765 ?
Na4B Na4B Na3 0(10) 10_775 10_775 ?
Na4B Na4B O1W 0(10) 12_565 . ?
Na4B Na4B O1W 0(10) 2_765 . ?
Na4B Na4B O1W 0(10) 11_655 3_675 ?
Na4B Na4B O1W 0(10) 12_565 2_765 ?
Na4B Na4B O1W 0(10) 12_565 3_675 ?
Na4B Na4B O1W 0(10) 10_775 3_675 ?
Na4B Na4B O1W 0(10) 10_775 . ?
Na4B Na4B O1W 0(10) 2_765 3_675 ?
Na4B Na4B O1W 0(10) 10_775 2_765 ?
Na4B Na4B O1W 0(10) 3_675 2_765 ?
Na4B Na4B O1W 0(10) 3_675 . ?
Na4B Na4B O1W 0(10) 11_655 2_765 ?
Na4B Na4B O1W 0(10) 2_765 2_765 ?
Na4B Na4B O1W 0(10) 11_655 . ?
Na4B Na4B O1W 0(10) 3_675 3_675 ?
Na4B Na4B Na4B 0(10) 10_775 2_765 ?
Na4B Na4B Na4B 0(10) 10_775 11_655 ?
Na4B Na4B Na4B 0(10) 11_655 2_765 ?
Na4B Na4B Na4B 0(10) 12_565 2_765 ?
Na4B Na4B Na4B 0(10) 12_565 11_655 ?
Na4B Na4B Na4B 0(10) 12_565 10_775 ?
Na4B Na4B Na4B 0(10) 3_675 2_765 ?
Na4B Na4B Na4B 0(10) 12_565 3_675 ?
Na4B Na4B Na4B 0(10) 10_775 3_675 ?
Na4B Na4B Na4B 0(10) 3_675 11_655 ?
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.371
_oxdiff_exptl_absorpt_empirical_full_min 0.544
