#------------------------------------------------------------------------------
#$Date: 2019-11-17 06:33:55 +0200 (Sun, 17 Nov 2019) $
#$Revision: 228442 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/10/7121057.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7121057
loop_
_publ_author_name
'Yi, Xiaofeng'
'Izarova, Natalya V.'
'Kögerler, Paul'
_publ_section_title
;
 The homometallic polyoxotungstate archetype
 {P₄W₂₄}.
;
_journal_issue                   18
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              2216
_journal_page_last               2219
_journal_paper_doi               10.1039/c7cc09175c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_sum            'C21 H116 K3.5 Li8 N4.5 O129 P6 W24'
_chemical_formula_weight         7286.77
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-11-21 deposited with the CCDC.
2018-01-02 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 140.094(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   26.5106(18)
_cell_length_b                   28.0247(4)
_cell_length_c                   14.2981(10)
_cell_measurement_reflns_used    11948
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      27.8330
_cell_measurement_theta_min      3.2060
_cell_volume                     6815(2)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43b (Rigaku OD, 2015)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      120.0(1)
_diffrn_detector_area_resol_mean 20.9246
_diffrn_measured_fraction_theta_full 0.946
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'micro-focus sealed X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1696
_diffrn_reflns_av_sigmaI/netI    0.1252
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31084
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         4.20
_exptl_absorpt_coefficient_mu    20.460
_exptl_absorpt_correction_T_max  0.2019
_exptl_absorpt_correction_T_min  0.0311
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43b (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    3.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             6524
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         4.331
_refine_diff_density_min         -3.755
_refine_diff_density_rms         0.605
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.0(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         10447
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0848
_refine_ls_R_factor_gt           0.0717
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0975P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1753
_refine_ls_wR_factor_ref         0.1917
_reflns_number_gt                8832
_reflns_number_total             10447
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cc09175c2.cif
_cod_data_source_block           KLD-1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 

 Adding full bibliography for 7121057--7121059.cif.
;
_cod_original_cell_volume        6814.9(7)
_cod_original_sg_symbol_H-M      C2
_cod_original_formula_sum        'C21 H116 K3.50 Li8 N4.50 O129 P6 W24'
_cod_database_code               7121057
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
W1 W 0.33347(8) 0.20856(5) -0.54098(15) 0.0363(3) Uani 1 1 d .
W2 W 0.26584(8) 0.20810(5) -0.85499(15) 0.0332(3) Uani 1 1 d .
W3 W 0.23757(8) 0.29219(5) -0.51106(14) 0.0317(3) Uani 1 1 d .
W4 W 0.37785(8) 0.33634(6) -0.50003(14) 0.0342(3) Uani 1 1 d .
W5 W 0.30586(8) 0.33678(5) -0.82346(14) 0.0300(3) Uani 1 1 d .
W6 W 0.09804(7) 0.28715(5) -1.14525(13) 0.0270(3) Uani 1 1 d .
W7 W 0.16768(7) 0.41932(5) -0.58385(13) 0.0264(3) Uani 1 1 d .
W8 W 0.30651(7) 0.46034(5) -0.56916(14) 0.0311(3) Uani 1 1 d .
W9 W 0.24063(7) 0.46285(5) -0.88224(14) 0.0293(3) Uani 1 1 d .
W10 W 0.04118(7) 0.41632(4) -1.20773(13) 0.0241(3) Uani 1 1 d .
W11 W -0.13869(8) 0.53589(5) -1.25820(14) 0.0290(3) Uani 1 1 d .
W12 W 0.06670(8) 0.53441(4) -1.06088(13) 0.0276(3) Uani 1 1 d .
P1 P 0.1957(4) 0.2907(3) -0.8016(8) 0.0266(17) Uani 1 1 d .
P2 P 0.1162(5) 0.4289(3) -0.8848(8) 0.0240(17) Uani 1 1 d .
P3 P 0.2193(6) 0.1228(3) -0.7760(10) 0.038(2) Uani 1 1 d .
C1 C 0.2910(11) 0.0796(7) -0.711(2) 0.025(6) Uiso 1 1 d G
C2 C 0.3425(12) 0.0597(7) -0.5727(18) 0.037(8) Uiso 1 1 d G
H2A H 0.3421 0.0704 -0.5102 0.044 Uiso 1 1 calc R
C3 C 0.3946(11) 0.0242(7) -0.5261(16) 0.019(6) Uiso 1 1 d GU
H3A H 0.4298 0.0106 -0.4319 0.023 Uiso 1 1 calc R
C4 C 0.3952(11) 0.0086(7) -0.618(2) 0.041(8) Uiso 1 1 d GU
H4A H 0.4309 -0.0157 -0.5857 0.049 Uiso 1 1 calc R
C5 C 0.3437(12) 0.0285(8) -0.7554(19) 0.030(7) Uiso 1 1 d GU
H5A H 0.3441 0.0178 -0.8179 0.036 Uiso 1 1 calc R
C6 C 0.2916(11) 0.0640(8) -0.8020(16) 0.045(9) Uiso 1 1 d GU
H6A H 0.2564 0.0775 -0.8962 0.054 Uiso 1 1 calc R
O1T O 0.4100(13) 0.1767(9) -0.383(2) 0.039(5) Uiso 1 1 d .
O2T O 0.2909(13) 0.1754(9) -0.915(2) 0.037(5) Uiso 1 1 d .
O3 O 0.3047(13) 0.2898(9) -0.325(2) 0.040(5) Uiso 1 1 d .
O3T O 0.1554(12) 0.2579(8) -0.590(2) 0.030(5) Uiso 1 1 d .
O4T O 0.4696(13) 0.3410(8) -0.329(2) 0.036(5) Uiso 1 1 d .
O5T O 0.3544(11) 0.3391(8) -0.860(2) 0.027(4) Uiso 1 1 d .
O6T O 0.0966(13) 0.2824(9) -1.269(2) 0.042(6) Uiso 1 1 d .
O6 O 0.0143(12) 0.2543(7) -1.232(2) 0.025(4) Uiso 1 1 d .
O7T O 0.2160(12) 0.4331(8) -0.410(2) 0.030(5) Uiso 1 1 d .
O8T O 0.3862(14) 0.4857(10) -0.413(3) 0.046(6) Uiso 1 1 d .
O9T O 0.2816(12) 0.4868(8) -0.924(2) 0.030(5) Uiso 1 1 d .
O10T O 0.0236(12) 0.4257(8) -1.346(2) 0.032(5) Uiso 1 1 d .
O1P1 O 0.2346(15) 0.2387(9) -0.762(3) 0.044(6) Uiso 1 1 d .
O11T O -0.1783(11) 0.5816(8) -1.375(2) 0.027(4) Uiso 1 1 d .
O12 O 0.3432(13) 0.1856(9) -0.657(2) 0.036(5) Uiso 1 1 d .
O12T O 0.0631(12) 0.5786(8) -1.146(2) 0.034(5) Uiso 1 1 d .
O1P2 O 0.1164(12) 0.4023(8) -0.789(2) 0.029(5) Uiso 1 1 d .
O13 O 0.2852(14) 0.2333(9) -0.507(2) 0.040(6) Uiso 1 1 d .
O1P3 O 0.2503(13) 0.1539(9) -0.652(2) 0.037(5) Uiso 1 1 d .
O14 O 0.3861(14) 0.2632(9) -0.497(2) 0.040(6) Uiso 1 1 d .
O2P1 O 0.1767(11) 0.2963(8) -0.727(2) 0.027(4) Uiso 1 1 d .
O2P2 O 0.2010(10) 0.4323(6) -0.8013(18) 0.015(4) Uiso 1 1 d .
O2P3 O 0.1968(14) 0.1535(9) -0.897(3) 0.043(6) Uiso 1 1 d .
O25 O 0.3169(14) 0.2631(9) -0.799(2) 0.040(6) Uiso 1 1 d .
O26 O 0.1699(12) 0.2338(8) -1.031(2) 0.030(5) Uiso 1 1 d .
O3P1 O 0.2613(13) 0.3257(9) -0.737(2) 0.034(5) Uiso 1 1 d .
O3P2 O 0.0620(10) 0.4035(6) -1.0364(18) 0.017(4) Uiso 1 1 d .
O3P3 O 0.1486(16) 0.0943(11) -0.840(3) 0.060(8) Uiso 1 1 d .
O34 O 0.3227(13) 0.3253(8) -0.472(2) 0.033(5) Uiso 1 1 d .
O37 O 0.1966(12) 0.3539(8) -0.548(2) 0.028(5) Uiso 1 1 d .
O4P1 O 0.1208(10) 0.2958(7) -0.9706(19) 0.023(4) Uiso 1 1 d .
O4P2 O 0.0882(11) 0.4811(7) -0.914(2) 0.024(4) Uiso 1 1 d .
O45 O 0.3962(12) 0.3373(8) -0.607(2) 0.030(5) Uiso 1 1 d .
O48 O 0.3553(12) 0.4004(8) -0.538(2) 0.031(5) Uiso 1 1 d .
O56 O 0.2067(11) 0.3241(7) -1.002(2) 0.025(4) Uiso 1 1 d .
O59 O 0.2904(12) 0.4002(8) -0.823(2) 0.028(5) Uiso 1 1 d .
O78 O 0.2619(11) 0.4330(7) -0.528(2) 0.026(5) Uiso 1 1 d .
O89 O 0.3195(12) 0.4807(8) -0.681(2) 0.033(5) Uiso 1 1 d .
O102 O 0.0298(12) 0.4833(8) -1.183(2) 0.028(5) Uiso 1 1 d .
O112 O -0.0314(10) 0.5442(7) -1.1405(18) 0.019(4) Uiso 1 1 d .
O121 O 0.1190(12) 0.5686(8) -0.885(2) 0.026(5) Uiso 1 1 d .
O610 O 0.0561(11) 0.3499(8) -1.196(2) 0.027(5) Uiso 1 1 d .
O710 O 0.0686(12) 0.4091(8) -0.675(2) 0.032(5) Uiso 1 1 d .
O711 O 0.1431(12) 0.4833(8) -0.651(2) 0.029(5) Uiso 1 1 d .
O811 O 0.2368(12) 0.5094(8) -0.650(2) 0.032(5) Uiso 1 1 d .
O910 O 0.1511(12) 0.4318(8) -1.058(2) 0.031(5) Uiso 1 1 d .
O912 O 0.1722(12) 0.5124(8) -0.947(2) 0.026(5) Uiso 1 1 d .
K1 K 0.0302(7) 0.3226(4) -0.8609(12) 0.018(2) Uani 0.50 1 d PU
K2 K 0.5579(15) 0.2554(10) -0.194(3) 0.056(6) Uani 0.38 1 d PU
K3 K 0.2011(18) 0.1581(12) -0.536(3) 0.063(7) Uani 0.33 1 d PU
K4 K 0.4603(12) 0.1517(7) -0.1369(18) 0.064(5) Uani 0.55 1 d P
N1 N 0.5000 0.410(2) -0.5000 0.062(13) Uiso 1 2 d S
C11 C 0.470(2) 0.4381(16) -0.627(4) 0.050(10) Uiso 1 1 d .
N2 N 0.5000 0.1592(18) -0.5000 0.002(10) Uiso 0.50 2 d SP
C21 C 0.023(3) 0.630(2) -1.386(6) 0.019(11) Uiso 0.50 1 d P
O1W O 0.1253(13) 0.6729(9) -1.024(2) 0.042(6) Uiso 1 1 d .
O2W O 0.5000 0.253(3) -0.5000 0.045(17) Uiso 0.50 2 d SP
O3W O 0.126(4) 0.334(3) -0.425(7) 0.047(16) Uiso 0.38 1 d P
O5W O 0.162(2) -0.0030(15) -0.821(4) 0.056(9) Uiso 0.75 1 d P
O6W O 0.139(3) 0.206(2) -0.450(6) 0.033(13) Uiso 0.38 1 d P
O7W O 0.467(3) 0.257(2) -0.144(6) 0.059(15) Uiso 0.50 1 d P
O8W O 0.039(3) 0.156(2) -1.174(5) 0.048(13) Uiso 0.50 1 d P
O9W O 0.319(3) 0.1895(19) -0.250(5) 0.048(12) Uiso 0.50 1 d P
O10W O 0.189(3) 0.394(2) -0.226(6) 0.028(12) Uiso 0.38 1 d P
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.2009 0.2494 '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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1T W1 O14 99.3(11) . .
O1T W1 O13 102.0(10) . .
O14 W1 O13 95.5(11) . .
O1T W1 O12 98.7(10) . .
O14 W1 O12 90.4(10) . .
O13 W1 O12 157.3(9) . .
O1T W1 O1P3 96.4(10) . .
O14 W1 O1P3 163.6(9) . .
O13 W1 O1P3 86.1(10) . .
O12 W1 O1P3 82.3(9) . .
O1T W1 O1P1 170.0(10) . .
O14 W1 O1P1 85.9(10) . .
O13 W1 O1P1 86.0(10) . .
O12 W1 O1P1 72.5(9) . .
O1P3 W1 O1P1 77.9(9) . .
O1T W1 K3 87.6(9) . .
O14 W1 K3 140.4(9) . .
O13 W1 K3 45.2(9) . .
O12 W1 K3 127.3(8) . .
O1P3 W1 K3 45.1(8) . .
O1P1 W1 K3 93.9(8) . .
O1T W1 K2 54.5(9) . .
O14 W1 K2 44.8(8) . .
O13 W1 K2 102.9(8) . .
O12 W1 K2 96.8(7) . .
O1P3 W1 K2 150.5(7) . .
O1P1 W1 K2 130.1(8) . .
K3 W1 K2 127.1(6) . .
O2T W2 O25 103.6(11) . .
O2T W2 O26 100.4(10) . .
O25 W2 O26 92.9(10) . .
O2T W2 O12 100.2(10) . .
O25 W2 O12 92.3(10) . .
O26 W2 O12 156.9(9) . .
O2T W2 O2P3 93.0(10) . .
O25 W2 O2P3 163.4(10) . .
O26 W2 O2P3 84.8(9) . .
O12 W2 O2P3 83.9(10) . .
O2T W2 O1P1 169.9(10) . .
O25 W2 O1P1 84.5(10) . .
O26 W2 O1P1 85.0(9) . .
O12 W2 O1P1 73.1(9) . .
O2P3 W2 O1P1 79.0(9) . .
O3 W3 O3T 105.3(10) . .
O3 W3 O37 98.9(10) . .
O3T W3 O37 98.9(10) . .
O3 W3 O13 92.4(10) . .
O3T W3 O13 90.7(10) . .
O37 W3 O13 162.7(9) . .
O3 W3 O34 88.9(9) . .
O3T W3 O34 163.6(9) . .
O37 W3 O34 86.6(9) . .
O13 W3 O34 80.5(9) . .
O3 W3 O2P1 168.0(9) . .
O3T W3 O2P1 85.1(8) . .
O37 W3 O2P1 85.0(8) . .
O13 W3 O2P1 81.4(8) . .
O34 W3 O2P1 79.9(8) . .
O3 W3 K1 142.5(8) . .
O3T W3 K1 56.2(7) . .
O37 W3 K1 58.3(7) . .
O13 W3 K1 117.8(7) . .
O34 W3 K1 116.1(6) . .
O2P1 W3 K1 48.7(6) . .
O3 W3 K3 89.7(10) . .
O3T W3 K3 46.6(8) . .
O37 W3 K3 145.3(8) . .
O13 W3 K3 47.0(8) . .
O34 W3 K3 127.4(8) . .
O2P1 W3 K3 93.5(8) . .
K1 W3 K3 95.3(5) . .
O4T W4 O34 102.0(10) . .
O4T W4 O48 97.7(10) . .
O34 W4 O48 95.6(10) . .
O4T W4 O45 100.8(9) . .
O34 W4 O45 156.1(9) . .
O48 W4 O45 88.5(10) . .
O4T W4 O14 92.0(10) . .
O34 W4 O14 85.2(10) . .
O48 W4 O14 169.8(9) . .
O45 W4 O14 86.8(10) . .
O4T W4 O3P1 172.5(10) . .
O34 W4 O3P1 84.3(9) . .
O48 W4 O3P1 85.6(9) . .
O45 W4 O3P1 72.5(8) . .
O14 W4 O3P1 84.4(9) . .
O4T W4 K2 40.9(9) . .
O34 W4 K2 98.9(8) . .
O48 W4 K2 138.1(8) . .
O45 W4 K2 93.5(7) . .
O14 W4 K2 51.3(8) . .
O3P1 W4 K2 134.6(7) . .
O5T W5 O56 101.4(9) . .
O5T W5 O59 100.6(9) . .
O56 W5 O59 96.2(9) . .
O5T W5 O45 100.5(9) . .
O56 W5 O45 155.8(8) . .
O59 W5 O45 89.8(9) . .
O5T W5 O25 92.5(10) . .
O56 W5 O25 84.5(9) . .
O59 W5 O25 166.4(9) . .
O45 W5 O25 84.3(9) . .
O5T W5 O3P1 169.3(9) . .
O56 W5 O3P1 86.5(8) . .
O59 W5 O3P1 85.6(9) . .
O45 W5 O3P1 70.5(8) . .
O25 W5 O3P1 80.9(9) . .
O5T W5 K2 38.2(8) . 2_654
O56 W5 K2 103.8(7) . 2_654
O59 W5 K2 136.6(7) . 2_654
O45 W5 K2 87.3(7) . 2_654
O25 W5 K2 55.4(7) . 2_654
O3P1 W5 K2 133.1(7) . 2_654
O6T W6 O6 102.2(10) . .
O6T W6 O610 97.7(10) . .
O6 W6 O610 99.3(9) . .
O6T W6 O26 92.1(10) . .
O6 W6 O26 94.8(9) . .
O610 W6 O26 160.7(8) . .
O6T W6 O4P1 169.8(9) . .
O6 W6 O4P1 87.4(8) . .
O610 W6 O4P1 84.0(8) . .
O26 W6 O4P1 83.6(8) . .
O6T W6 O56 88.7(9) . .
O6 W6 O56 168.4(8) . .
O610 W6 O56 83.2(8) . .
O26 W6 O56 80.4(8) . .
O4P1 W6 O56 81.6(7) . .
O6T W6 K1 139.3(8) . 2_553
O6 W6 K1 57.2(7) . 2_553
O610 W6 K1 57.8(6) . 2_553
O26 W6 K1 122.0(6) . 2_553
O4P1 W6 K1 49.5(5) . 2_553
O56 W6 K1 116.5(5) . 2_553
O7T W7 O710 97.8(9) . .
O7T W7 O711 95.8(9) . .
O710 W7 O711 92.2(9) . .
O7T W7 O37 97.1(9) . .
O710 W7 O37 95.8(9) . .
O711 W7 O37 163.7(8) . .
O7T W7 O78 93.6(9) . .
O710 W7 O78 167.6(8) . .
O711 W7 O78 81.8(9) . .
O37 W7 O78 87.5(9) . .
O7T W7 O1P2 176.2(9) . .
O710 W7 O1P2 86.0(8) . .
O711 W7 O1P2 84.6(8) . .
O37 W7 O1P2 81.8(8) . .
O78 W7 O1P2 82.7(8) . .
O7T W7 K1 135.6(7) . .
O710 W7 K1 56.0(7) . .
O711 W7 K1 117.9(6) . .
O37 W7 K1 56.9(6) . .
O78 W7 K1 117.6(6) . .
O1P2 W7 K1 46.5(6) . .
O8T W8 O811 98.8(11) . .
O8T W8 O78 102.4(11) . .
O811 W8 O78 85.9(9) . .
O8T W8 O48 97.3(11) . .
O811 W8 O48 163.8(9) . .
O78 W8 O48 92.6(9) . .
O8T W8 O89 97.9(11) . .
O811 W8 O89 89.5(9) . .
O78 W8 O89 159.6(9) . .
O48 W8 O89 86.3(9) . .
O8T W8 O2P2 170.3(10) . .
O811 W8 O2P2 79.9(8) . .
O78 W8 O2P2 87.1(8) . .
O48 W8 O2P2 83.9(7) . .
O89 W8 O2P2 72.6(8) . .
O9T W9 O912 99.7(10) . .
O9T W9 O910 101.5(9) . .
O912 W9 O910 86.1(9) . .
O9T W9 O89 99.6(9) . .
O912 W9 O89 94.4(9) . .
O910 W9 O89 158.5(9) . .
O9T W9 O59 95.8(9) . .
O912 W9 O59 163.2(8) . .
O910 W9 O59 84.4(9) . .
O89 W9 O59 89.4(9) . .
O9T W9 O2P2 173.5(8) . .
O912 W9 O2P2 83.0(8) . .
O910 W9 O2P2 84.6(8) . .
O89 W9 O2P2 74.2(8) . .
O59 W9 O2P2 82.2(7) . .
O10T W10 O610 96.4(10) . .
O10T W10 O910 95.0(9) . .
O610 W10 O910 95.1(9) . .
O10T W10 O102 97.0(10) . .
O610 W10 O102 166.6(8) . .
O910 W10 O102 84.1(9) . .
O10T W10 O710 97.2(9) . 2_553
O610 W10 O710 92.6(9) . 2_553
O910 W10 O710 164.7(9) . 2_553
O102 W10 O710 85.4(9) . 2_553
O10T W10 O3P2 179.0(10) . .
O610 W10 O3P2 82.8(8) . .
O910 W10 O3P2 85.7(8) . .
O102 W10 O3P2 83.7(8) . .
O710 W10 O3P2 82.3(7) 2_553 .
O10T W10 K1 132.6(8) . 2_553
O610 W10 K1 53.2(6) . 2_553
O910 W10 K1 120.2(7) . 2_553
O102 W10 K1 115.9(6) . 2_553
O710 W10 K1 55.8(7) 2_553 2_553
O3P2 W10 K1 46.4(5) . 2_553
O11T W11 O112 98.9(9) . .
O11T W11 O121 98.6(9) . 2_553
O112 W11 O121 90.0(8) . 2_553
O11T W11 O711 104.1(9) . 2_553
O112 W11 O711 88.1(8) . 2_553
O121 W11 O711 157.2(9) 2_553 2_553
O11T W11 O811 97.3(9) . 2_553
O112 W11 O811 163.3(9) . 2_553
O121 W11 O811 91.8(9) 2_553 2_553
O711 W11 O811 83.8(9) 2_553 2_553
O11T W11 O4P2 171.8(8) . 2_553
O112 W11 O4P2 83.4(7) . 2_553
O121 W11 O4P2 73.4(8) 2_553 2_553
O711 W11 O4P2 83.8(8) 2_553 2_553
O811 W11 O4P2 81.2(8) 2_553 2_553
O11T W11 K4 58.2(8) . 3_454
O112 W11 K4 55.4(7) . 3_454
O121 W11 K4 64.0(7) 2_553 3_454
O711 W11 K4 130.8(7) 2_553 3_454
O811 W11 K4 139.2(8) 2_553 3_454
O4P2 W11 K4 118.2(6) 2_553 3_454
O12T W12 O102 101.0(10) . .
O12T W12 O112 99.7(9) . .
O102 W12 O112 93.3(8) . .
O12T W12 O121 99.2(10) . .
O102 W12 O121 158.8(9) . .
O112 W12 O121 89.7(8) . .
O12T W12 O912 94.9(9) . .
O102 W12 O912 85.7(9) . .
O112 W12 O912 165.4(8) . .
O121 W12 O912 86.2(8) . .
O12T W12 O4P2 171.0(9) . .
O102 W12 O4P2 86.5(8) . .
O112 W12 O4P2 84.5(7) . .
O121 W12 O4P2 72.9(8) . .
O912 W12 O4P2 80.8(8) . .
O12T W12 K4 63.4(8) . 3_454
O102 W12 K4 129.9(7) . 3_454
O112 W12 K4 49.1(7) . 3_454
O121 W12 K4 66.0(7) . 3_454
O912 W12 K4 139.5(7) . 3_454
O4P2 W12 K4 115.2(6) . 3_454
O2P1 P1 O3P1 110.2(12) . .
O2P1 P1 O4P1 111.7(11) . .
O3P1 P1 O4P1 112.5(12) . .
O2P1 P1 O1P1 108.5(13) . .
O3P1 P1 O1P1 103.9(13) . .
O4P1 P1 O1P1 109.7(12) . .
O2P2 P2 O4P2 105.3(11) . .
O2P2 P2 O1P2 109.3(11) . .
O4P2 P2 O1P2 111.3(11) . .
O2P2 P2 O3P2 110.1(10) . .
O4P2 P2 O3P2 108.3(10) . .
O1P2 P2 O3P2 112.3(11) . .
O1P3 P3 O3P3 108.0(15) . .
O1P3 P3 O2P3 112.1(15) . .
O3P3 P3 O2P3 111.6(15) . .
O1P3 P3 C1 111.6(12) . .
O3P3 P3 C1 106.3(15) . .
O2P3 P3 C1 107.1(12) . .
C2 C1 C6 120.0 . .
C2 C1 P3 120.3(10) . .
C6 C1 P3 119.6(10) . .
C1 C2 C3 120.0 . .
C4 C3 C2 120.0 . .
C3 C4 C5 120.0 . .
C6 C5 C4 120.0 . .
C5 C6 C1 120.0 . .
W1 O1T K4 137.9(12) . .
W1 O1T K2 100.8(11) . .
K4 O1T K2 91.1(8) . .
W3 O3T K3 107.0(11) . .
W3 O3T K1 95.2(9) . .
K3 O3T K1 136.2(10) . .
W4 O4T K2 116.4(12) . .
W5 O5T K2 120.6(11) . 2_654
W6 O6 K1 93.7(8) . 2_553
P1 O1P1 W1 125.9(14) . .
P1 O1P1 W2 124.8(14) . .
W1 O1P1 W2 97.6(10) . .
W11 O11T K3 142.8(11) . 3_454
W11 O11T K4 94.5(8) . 3_454
K3 O11T K4 93.3(9) 3_454 3_454
W2 O12 W1 116.8(12) . .
P2 O1P2 W7 132.2(13) . .
P2 O1P2 K1 127.8(11) . .
W7 O1P2 K1 99.6(8) . .
W1 O13 W3 147.5(14) . .
W1 O13 K3 108.0(12) . .
W3 O13 K3 101.3(11) . .
P3 O1P3 W1 127.7(13) . .
P3 O1P3 K3 129.3(14) . .
W1 O1P3 K3 102.9(11) . .
W1 O14 W4 141.8(13) . .
W1 O14 K2 110.2(11) . .
W4 O14 K2 96.9(10) . .
P1 O2P1 W3 137.3(12) . .
P1 O2P1 K1 125.9(10) . .
W3 O2P1 K1 96.7(7) . .
P2 O2P2 W9 127.3(10) . .
P2 O2P2 W8 125.5(10) . .
W9 O2P2 W8 94.7(7) . .
P3 O2P3 W2 124.7(14) . .
W2 O25 W5 145.3(13) . .
W2 O25 K2 110.9(11) . 2_654
W5 O25 K2 94.3(9) . 2_654
W2 O26 W6 150.7(12) . .
P1 O3P1 W4 127.2(12) . .
P1 O3P1 W5 124.9(12) . .
W4 O3P1 W5 96.4(8) . .
P2 O3P2 W10 132.6(11) . .
P2 O3P2 K1 126.6(9) . 2_553
W10 O3P2 K1 100.7(7) . 2_553
W4 O34 W3 155.1(12) . .
W3 O37 W7 169.9(12) . .
W3 O37 K1 91.1(8) . .
W7 O37 K1 92.8(8) . .
P1 O4P1 W6 134.3(11) . .
P1 O4P1 K1 130.4(10) . 2_553
W6 O4P1 K1 95.3(7) . 2_553
P2 O4P2 W11 125.9(11) . 2_553
P2 O4P2 W12 126.8(11) . .
W11 O4P2 W12 94.6(8) 2_553 .
W4 O45 W5 119.8(10) . .
W4 O48 W8 156.2(12) . .
W5 O56 W6 152.7(11) . .
W5 O59 W9 162.1(12) . .
W8 O78 W7 150.3(11) . .
W9 O89 W8 118.5(11) . .
W12 O102 W10 149.4(11) . .
W12 O112 W11 160.6(11) . .
W12 O112 K4 102.6(9) . 3_454
W11 O112 K4 93.4(8) . 3_454
W11 O121 W12 118.9(11) 2_553 .
W11 O121 K4 84.6(7) 2_553 4_554
W12 O121 K4 126.3(9) . 4_554
W6 O610 W10 165.7(12) . .
W6 O610 K1 90.4(8) . 2_553
W10 O610 K1 97.2(8) . 2_553
W7 O710 W10 164.0(14) . 2_553
W7 O710 K1 94.7(8) . .
W10 O710 K1 93.0(8) 2_553 .
W7 O711 W11 153.2(12) . 2_553
W8 O811 W11 152.8(13) . 2_553
W9 O910 W10 150.4(12) . .
W9 O912 W12 150.0(12) . .
O1P2 K1 O4P1 140.9(8) . 2_553
O1P2 K1 O3P2 71.2(6) . 2_553
O4P1 K1 O3P2 70.3(6) 2_553 2_553
O1P2 K1 O2P1 69.1(7) . .
O4P1 K1 O2P1 147.8(8) 2_553 .
O3P2 K1 O2P1 140.1(7) 2_553 .
O1P2 K1 K1 86.6(5) . 2_553
O4P1 K1 K1 84.2(6) 2_553 2_553
O3P2 K1 K1 86.5(5) 2_553 2_553
O2P1 K1 K1 87.4(6) . 2_553
O1P2 K1 O6 146.3(7) . 2_553
O4P1 K1 O6 54.6(6) 2_553 2_553
O3P2 K1 O6 105.4(6) 2_553 2_553
O2P1 K1 O6 109.5(7) . 2_553
K1 K1 O6 127.0(5) 2_553 2_553
O1P2 K1 O610 105.7(7) . 2_553
O4P1 K1 O610 54.5(6) 2_553 2_553
O3P2 K1 O610 53.4(6) 2_553 2_553
O2P1 K1 O610 144.2(7) . 2_553
K1 K1 O610 128.2(7) 2_553 2_553
O6 K1 O610 54.6(6) 2_553 2_553
O1P2 K1 O3T 102.7(7) . .
O4P1 K1 O3T 112.2(7) 2_553 .
O3P2 K1 O3T 143.2(7) 2_553 .
O2P1 K1 O3T 53.1(6) . .
K1 K1 O3T 130.0(6) 2_553 .
O6 K1 O3T 59.1(6) 2_553 .
O610 K1 O3T 96.7(6) 2_553 .
O1P2 K1 O710 54.5(6) . .
O4P1 K1 O710 105.2(6) 2_553 .
O3P2 K1 O710 53.1(6) 2_553 .
O2P1 K1 O710 104.1(7) . .
K1 K1 O710 129.2(4) 2_553 .
O6 K1 O710 95.8(6) 2_553 .
O610 K1 O710 53.4(6) 2_553 .
O3T K1 O710 93.0(6) . .
O1P2 K1 O37 52.5(6) . .
O4P1 K1 O37 145.9(6) 2_553 .
O3P2 K1 O37 103.2(6) 2_553 .
O2P1 K1 O37 53.8(6) . .
K1 K1 O37 129.6(6) 2_553 .
O6 K1 O37 98.2(6) 2_553 .
O610 K1 O37 94.0(6) 2_553 .
O3T K1 O37 52.9(6) . .
O710 K1 O37 52.5(6) . .
O1P2 K1 W6 137.5(6) . 2_553
O4P1 K1 W6 35.2(4) 2_553 2_553
O3P2 K1 W6 77.0(4) 2_553 2_553
O2P1 K1 W6 138.4(6) . 2_553
K1 K1 W6 119.3(5) 2_553 2_553
O6 K1 W6 29.1(4) 2_553 2_553
O610 K1 W6 31.8(4) 2_553 2_553
O3T K1 W6 86.2(5) . 2_553
O710 K1 W6 83.8(4) . 2_553
O37 K1 W6 111.1(5) . 2_553
O1P2 K1 W3 74.8(5) . .
O4P1 K1 W3 140.5(5) 2_553 .
O3P2 K1 W3 133.7(5) 2_553 .
O2P1 K1 W3 34.6(4) . .
K1 K1 W3 122.0(5) 2_553 .
O6 K1 W3 86.4(5) 2_553 .
O610 K1 W3 109.7(5) 2_553 .
O3T K1 W3 28.6(4) . .
O710 K1 W3 81.6(5) . .
O37 K1 W3 30.6(4) . .
W6 K1 W3 110.7(3) 2_553 .
O1W K2 O4T 159.6(12) 3_546 .
O1W K2 O5T 125.4(11) 3_546 2_654
O4T K2 O5T 65.1(9) . 2_654
O1W K2 O7W 83.9(15) 3_546 .
O4T K2 O7W 76.1(15) . .
O5T K2 O7W 122.9(17) 2_654 .
O1W K2 O14 123.9(12) 3_546 .
O4T K2 O14 54.4(8) . .
O5T K2 O14 109.6(10) 2_654 .
O7W K2 O14 74.8(13) . .
O1W K2 O2W 118.0(15) 3_546 .
O4T K2 O2W 79.3(13) . .
O5T K2 O2W 80.8(12) 2_654 .
O7W K2 O2W 131.8(13) . .
O14 K2 O2W 57.2(6) . .
O1W K2 O1T 74.2(9) 3_546 .
O4T K2 O1T 99.4(9) . .
O5T K2 O1T 158.6(10) 2_654 .
O7W K2 O1T 62.6(14) . .
O14 K2 O1T 49.8(7) . .
O2W K2 O1T 81.7(10) . .
O1W K2 O25 95.2(10) 3_546 2_654
O4T K2 O25 104.0(10) . 2_654
O5T K2 O25 50.9(7) 2_654 2_654
O7W K2 O25 171.1(14) . 2_654
O14 K2 O25 112.7(9) . 2_654
O2W K2 O25 56.3(6) . 2_654
O1T K2 O25 125.7(10) . 2_654
O1W K2 W4 151.5(10) 3_546 .
O4T K2 W4 22.7(5) . .
O5T K2 W4 82.7(7) 2_654 .
O7W K2 W4 75.1(12) . .
O14 K2 W4 31.8(6) . .
O2W K2 W4 66.6(9) . .
O1T K2 W4 79.0(6) . .
O25 K2 W4 108.5(8) 2_654 .
O1W K2 W1 98.9(9) 3_546 .
O4T K2 W1 76.8(7) . .
O5T K2 W1 134.4(8) 2_654 .
O7W K2 W1 66.4(12) . .
O14 K2 W1 25.0(5) . .
O2W K2 W1 67.9(6) . .
O1T K2 W1 24.7(4) . .
O25 K2 W1 122.4(8) 2_654 .
W4 K2 W1 55.1(3) . .
O1W K2 W5 117.4(9) 3_546 2_654
O4T K2 W5 78.5(7) . 2_654
O5T K2 W5 21.2(4) 2_654 2_654
O7W K2 W5 144.1(16) . 2_654
O14 K2 W5 109.5(8) . 2_654
O2W K2 W5 65.9(9) . 2_654
O1T K2 W5 147.5(8) . 2_654
O25 K2 W5 30.2(5) 2_654 2_654
W4 K2 W5 90.5(5) . 2_654
W1 K2 W5 130.6(6) . 2_654
O1W K2 K4 50.2(7) 3_546 .
O4T K2 K4 113.1(9) . .
O5T K2 K4 159.7(9) 2_654 .
O7W K2 K4 42.3(14) . .
O14 K2 K4 81.9(8) . .
O2W K2 K4 119.3(12) . .
O1T K2 K4 38.6(5) . .
O25 K2 K4 141.2(9) 2_654 .
W4 K2 K4 101.9(6) . .
W1 K2 K4 59.3(4) . .
W5 K2 K4 167.5(7) 2_654 .
O9W K3 O1P3 112.3(16) . .
O9W K3 O13 71.3(14) . .
O1P3 K3 O13 56.6(9) . .
O9W K3 O3T 81.5(15) . .
O1P3 K3 O3T 100.1(12) . .
O13 K3 O3T 56.6(9) . .
O9W K3 O11T 76.2(14) . 3_546
O1P3 K3 O11T 73.3(10) . 3_546
O13 K3 O11T 99.4(11) . 3_546
O3T K3 O11T 151.8(13) . 3_546
O9W K3 O6W 66.7(16) . .
O1P3 K3 O6W 155.3(18) . .
O13 K3 O6W 102.5(16) . .
O3T K3 O6W 55.2(13) . .
O11T K3 O6W 127.2(15) 3_546 .
O9W K3 W1 84.2(13) . .
O1P3 K3 W1 32.1(6) . .
O13 K3 W1 26.9(6) . .
O3T K3 W1 81.0(9) . .
O11T K3 W1 79.9(8) 3_546 .
O6W K3 W1 129.3(15) . .
O9W K3 W3 68.4(13) . .
O1P3 K3 W3 84.1(9) . .
O13 K3 W3 31.7(6) . .
O3T K3 W3 26.4(5) . .
O11T K3 W3 126.3(10) 3_546 .
O6W K3 W3 72.5(13) . .
W1 K3 W3 58.0(5) . .
O9W K3 K4 39.9(12) . .
O1P3 K3 K4 78.1(8) . .
O13 K3 K4 64.9(7) . .
O3T K3 K4 107.4(10) . .
O11T K3 K4 44.7(6) 3_546 .
O6W K3 K4 106.4(13) . .
W1 K3 K4 60.1(5) . .
W3 K3 K4 83.6(7) . .
K4 K4 O1T 161.3(10) 2_655 .
K4 K4 O9W 92.7(13) 2_655 .
O1T K4 O9W 92.4(12) . .
K4 K4 O7W 92.9(11) 2_655 .
O1T K4 O7W 71.5(13) . .
O9W K4 O7W 72.7(16) . .
K4 K4 O112 92.2(4) 2_655 3_546
O1T K4 O112 101.8(8) . 3_546
O9W K4 O112 115.6(13) . 3_546
O7W K4 O112 170.0(14) . 3_546
K4 K4 O11T 123.0(8) 2_655 3_546
O1T K4 O11T 75.7(7) . 3_546
O9W K4 O11T 71.8(12) . 3_546
O7W K4 O11T 129.8(13) . 3_546
O112 K4 O11T 52.8(6) 3_546 3_546
K4 K4 O121 72.8(7) 2_655 4_544
O1T K4 O121 125.9(9) . 4_544
O9W K4 O121 70.6(12) . 4_544
O7W K4 O121 139.6(14) . 4_544
O112 K4 O121 50.3(6) 3_546 4_544
O11T K4 O121 50.3(6) 3_546 4_544
K4 K4 O1W 91.4(10) 2_655 3_546
O1T K4 O1W 75.0(8) . 3_546
O9W K4 O1W 148.2(13) . 3_546
O7W K4 O1W 75.6(13) . 3_546
O112 K4 O1W 95.7(8) 3_546 3_546
O11T K4 O1W 130.0(8) 3_546 3_546
O121 K4 O1W 140.2(9) 4_544 3_546
K4 K4 W11 99.6(5) 2_655 3_546
O1T K4 W11 98.8(7) . 3_546
O9W K4 W11 84.8(11) . 3_546
O7W K4 W11 154.8(14) . 3_546
O112 K4 W11 31.2(4) 3_546 3_546
O11T K4 W11 27.3(4) 3_546 3_546
O121 K4 W11 31.4(4) 4_544 3_546
O1W K4 W11 125.4(8) 3_546 3_546
K4 K4 W12 90.2(5) 2_655 3_546
O1T K4 W12 96.3(7) . 3_546
O9W K4 W12 143.9(12) . 3_546
O7W K4 W12 143.1(14) . 3_546
O112 K4 W12 28.3(4) 3_546 3_546
O11T K4 W12 76.6(5) 3_546 3_546
O121 K4 W12 76.0(5) 4_544 3_546
O1W K4 W12 67.6(6) 3_546 3_546
W11 K4 W12 59.2(3) 3_546 3_546
K4 K4 K2 111.2(8) 2_655 .
O1T K4 K2 50.3(7) . .
O9W K4 K2 110.4(12) . .
O7W K4 K2 43.3(12) . .
O112 K4 K2 126.8(8) 3_546 .
O11T K4 K2 125.7(7) 3_546 .
O121 K4 K2 175.7(7) 4_544 .
O1W K4 K2 39.7(6) 3_546 .
W11 K4 K2 144.3(6) 3_546 .
W12 K4 K2 101.9(6) 3_546 .
K4 K4 K3 126.1(11) 2_655 .
O1T K4 K3 65.6(7) . .
O9W K4 K3 37.5(11) . .
O7W K4 K3 89.4(13) . .
O112 K4 K3 94.6(7) 3_546 .
O11T K4 K3 42.0(6) 3_546 .
O121 K4 K3 71.4(7) 4_544 .
O1W K4 K3 140.6(7) 3_546 .
W11 K4 K3 65.6(5) 3_546 .
W12 K4 K3 117.9(6) 3_546 .
K2 K4 K3 106.7(6) . .
C11 N1 C11 118(5) . 2_654
C21 N2 C21 112(5) 4_543 3_546
K2 O1W K4 90.1(9) 3_454 3_454
K2 O2W K2 178(3) . 2_654
K4 O7W K2 94(2) . .
K3 O9W K4 102.5(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
W1 O1T 1.73(2) .
W1 O14 1.83(3) .
W1 O13 1.82(2) .
W1 O12 1.97(2) .
W1 O1P3 2.09(2) .
W1 O1P1 2.20(2) .
W1 K3 3.83(3) .
W1 K2 4.06(3) .
W2 O2T 1.70(2) .
W2 O25 1.79(3) .
W2 O26 1.87(2) .
W2 O12 1.93(2) .
W2 O2P3 2.09(3) .
W2 O1P1 2.21(2) .
W3 O3 1.73(2) .
W3 O3T 1.78(2) .
W3 O37 1.89(2) .
W3 O13 2.05(2) .
W3 O34 2.08(2) .
W3 O2P1 2.122(18) .
W3 K1 3.712(11) .
W3 K3 3.83(3) .
W4 O4T 1.67(2) .
W4 O34 1.82(2) .
W4 O48 1.84(2) .
W4 O45 1.935(19) .
W4 O14 2.06(3) .
W4 O3P1 2.25(2) .
W4 K2 3.87(3) .
W5 O5T 1.727(19) .
W5 O56 1.804(19) .
W5 O59 1.82(2) .
W5 O45 1.982(19) .
W5 O25 2.08(3) .
W5 O3P1 2.30(2) .
W5 K2 4.11(3) 2_654
W6 O6T 1.75(2) .
W6 O6 1.76(2) .
W6 O610 1.90(2) .
W6 O26 1.94(2) .
W6 O4P1 2.086(17) .
W6 O56 2.12(2) .
W6 K1 3.606(11) 2_553
W7 O7T 1.76(2) .
W7 O710 1.85(2) .
W7 O711 1.90(2) .
W7 O37 1.90(2) .
W7 O78 2.00(2) .
W7 O1P2 2.13(2) .
W7 K1 3.765(12) .
W8 O8T 1.65(3) .
W8 O811 1.83(2) .
W8 O78 1.84(2) .
W8 O48 1.95(2) .
W8 O89 1.96(2) .
W8 O2P2 2.283(17) .
W9 O9T 1.72(2) .
W9 O912 1.87(2) .
W9 O910 1.89(2) .
W9 O89 1.92(2) .
W9 O59 1.96(2) .
W9 O2P2 2.245(17) .
W10 O10T 1.674(19) .
W10 O610 1.88(2) .
W10 O910 1.92(2) .
W10 O102 1.98(2) .
W10 O710 1.96(2) 2_553
W10 O3P2 2.088(16) .
W10 K1 3.780(12) 2_553
W11 O11T 1.69(2) .
W11 O112 1.905(18) .
W11 O121 1.92(2) 2_553
W11 O711 1.91(2) 2_553
W11 O811 1.95(2) 2_553
W11 O4P2 2.268(19) 2_553
W11 K4 3.67(2) 3_454
W12 O12T 1.69(2) .
W12 O102 1.85(2) .
W12 O112 1.896(18) .
W12 O121 1.95(2) .
W12 O912 1.97(2) .
W12 O4P2 2.267(19) .
W12 K4 3.90(2) 3_454
P1 O2P1 1.50(2) .
P1 O3P1 1.54(2) .
P1 O4P1 1.562(19) .
P1 O1P1 1.62(3) .
P2 O2P2 1.541(19) .
P2 O4P2 1.55(2) .
P2 O1P2 1.56(2) .
P2 O3P2 1.578(19) .
P3 O1P3 1.53(3) .
P3 O3P3 1.54(3) .
P3 O2P3 1.59(3) .
P3 C1 1.796(16) .
C1 C2 1.3900 .
C1 C6 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
C5 C6 1.3900 .
O1T K4 2.73(3) .
O1T K2 3.36(4) .
O3T K3 2.91(4) .
O3T K1 3.10(2) .
O4T K2 2.83(3) .
O5T K2 2.95(3) 2_654
O6 K1 3.04(2) 2_553
O11T K3 2.97(4) 3_454
O11T K4 3.13(3) 3_454
O1P2 K1 2.77(2) .
O13 K3 2.86(4) .
O1P3 K3 2.78(4) .
O14 K2 3.04(3) .
O2P1 K1 2.81(2) .
O25 K2 3.39(3) 2_654
O3P2 K1 2.79(2) 2_553
O37 K1 3.16(2) .
O4P1 K1 2.76(2) 2_553
O4P2 W11 2.268(19) 2_553
O112 K4 3.02(3) 3_454
O121 W11 1.92(2) 2_553
O121 K4 3.31(3) 4_554
O610 K1 3.05(2) 2_553
O710 W10 1.96(2) 2_553
O710 K1 3.13(2) .
O711 W11 1.91(2) 2_553
O811 W11 1.95(2) 2_553
K1 O4P1 2.76(2) 2_553
K1 O3P2 2.79(2) 2_553
K1 K1 2.94(2) 2_553
K1 O6 3.04(2) 2_553
K1 O610 3.05(2) 2_553
K1 W6 3.606(11) 2_553
K2 O1W 2.79(4) 3_546
K2 O5T 2.95(3) 2_654
K2 O7W 3.00(6) .
K2 O2W 3.34(2) .
K2 O25 3.39(3) 2_654
K2 W5 4.11(3) 2_654
K2 K4 4.37(3) .
K3 O9W 2.77(6) .
K3 O11T 2.97(4) 3_546
K3 O6W 3.03(6) .
K3 K4 4.43(4) .
K4 K4 2.67(3) 2_655
K4 O9W 2.91(6) .
K4 O7W 2.95(7) .
K4 O112 3.02(3) 3_546
K4 O11T 3.13(3) 3_546
K4 O121 3.31(3) 4_544
K4 O1W 3.36(3) 3_546
K4 W11 3.667(19) 3_546
K4 W12 3.90(2) 3_546
N1 C11 1.52(5) .
N1 C11 1.52(5) 2_654
N2 C21 1.48(6) 4_543
N2 C21 1.48(6) 3_546
C21 N2 1.48(6) 3_454
O1W K2 2.79(4) 3_454
O1W K4 3.36(3) 3_454
O2W K2 3.34(2) 2_654
