# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2012


data_2
_journal_name_full               Chem.Commun.
_journal_coden_cambridge         0182
#TrackingRef '- compound 2.cif'

#==============================================================================

# 0. AUDIT DETAILS

_audit_creation_date             'Feb 16 11:57:33 2012'
_audit_creation_method           'PLATON <TABLE ACC> option'
_audit_update_record             
;
;

#===============================================================================

# 1. SUBMISSION DETAILS

_publ_contact_author_name        # Name of author for correspondence
'Manfred Scheer'
_publ_contact_author_address     # address of author for correspondence
;
;

_publ_contact_author_email       mascheer@chemie.uni-regensburg.de
_publ_contact_author_fax         ?
_publ_contact_author_phone       ?
# Publication choise FI, CI or EI for Inorganic
# FM, CM or EM for Metal-organic
# FO, CO or EO for Organic
_publ_requested_category         ?
_publ_requested_coeditor_name    ?

_publ_contact_letter             # Include date of submission
;
Date of submission ?

Please consider this CIF submission for publication as a
Regular Structural Paper in Acta Crystallographica C.
;

#===============================================================================

# 2. PROCESSING SUMMARY (JOURNAL OFFICE ONLY)

_journal_date_recd_electronic    ?

_journal_date_to_coeditor        ?
_journal_date_from_coeditor      ?
_journal_date_accepted           ?

_journal_date_printers_first     ?
_journal_date_printers_final     ?
_journal_date_proofs_out         ?
_journal_date_proofs_in          ?

_journal_coeditor_name           ?
_journal_coeditor_code           ?
_journal_coeditor_notes          
;
;

_journal_techeditor_code         ?
_journal_techeditor_notes        
;
;

_journal_coden_ASTM              ?
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?

_journal_suppl_publ_number       ?
_journal_suppl_publ_pages        ?

#===============================================================================

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
;
;
_publ_section_title_footnote     
;
;

# The loop structure below should contain the names and adresses of all
# authors, in the required order of publication. Repeat as necessary.

loop_
_publ_author_name
_publ_author_footnote
_publ_author_address
# author name
'Manfred Scheer'
; # author related footnote
;
; # Address of this author
;
'Markus Stubenhofer' '' ''
'Balazs Gabor' '' ''

#===============================================================================

# 4. TEXT

_publ_section_synopsis           
;
?
;
_publ_section_abstract           
;
?
;

# Insert blank lines between paragraphs

_publ_section_comment            
;
;
_publ_section_exptl_prep         
;
?
;
_publ_section_exptl_refinement   
;
The structure was solved by chargeflipping methods (SUPERFLIP) and
refined by full-matrix anisotropic least squares (SHELXL97).
Most of the H-atoms were calculated geometrically and a riding model was
used during refinement process; the remaining ones were located by
difference Fourier syntheses and refined isotropically.
;

# Insert blank lines between references

_publ_section_references         
;
Clark, R. C.; Reid, J. S. (1995) Acta Cryst., A51, 887-897.

Cosier, J.; Glazer, A.M. (1986) J. Appl. Cryst., 19, 105-107.

Farrugia, L. J. (1997) J. Appl. Cryst., 30, 565.

Farrugia, L. J. (1999) J. Appl. Cryst., 32, 837-838.

Palatinus, L., Chapuis G. (2007) J. Appl. Cryst., 40, 786-790.

Sheldrick, G. M. (2008) Acta Cryst., A64, 112-122.

Spek, A. L. (2003). J. Appl. Cryst. 36, 7-13.

Wilson, A. J. C. (1992) Ed. International Tables for Crystallography,
Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_acknowledgements   
;
;
_publ_section_figure_captions    
; View of the title compound with the atom numbering scheme.
Displacement ellipsoids for non-H atoms are drawn at the 50% probability level.
;

#===============================================================================

data_MS361
_database_code_depnum_ccdc_archive 'CCDC 876640'
#TrackingRef '- compound 2.cif'

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H33 As O10 P2 W2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C30 H33 As O10 P2 W2'
_chemical_formula_iupac          ?
_chemical_formula_weight         1058.11
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
As As -0.9300 1.0051 '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'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   9.8692(5)
_cell_length_b                   12.9844(6)
_cell_length_c                   15.2994(6)
_cell_angle_alpha                80.608(4)
_cell_angle_beta                 72.490(4)
_cell_angle_gamma                69.895(4)
_cell_volume                     1751.86(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    15571
_cell_measurement_theta_min      3.0330
_cell_measurement_theta_max      66.5349
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.3074
_exptl_crystal_size_mid          0.2026
_exptl_crystal_size_min          0.1090
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.006
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    14.317
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical 'analytical from crystal shape'
# Example: de Meulenaer&Tompa: ABST
# cylinder 'cylindrical'
# gaussian 'Gaussian from crystal shape'
# Example: PLATON/ABSG
# integration 'integration from crystal shape'
# multi-scan 'symmetry-related measurements'
# Example: SADABS, MULABS
# none 'no absorption corr. applied'
# numerical 'numerical from crystal shape'
# psi-scan 'psi-scan corrections'
# Example: PLATON/ABSP
# refdelf 'refined from delta-F'
# Example: SHELXA,
# sphere 'spherical'
# Example: PLATON/ABSS
_exptl_absorpt_correction_T_min  0.069
_exptl_absorpt_correction_T_max  0.320
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123(1)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror

_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.5431

# number of measured reflections (redundant set)
_diffrn_reflns_number            28010
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.04
_diffrn_reflns_theta_max         66.64
_diffrn_reflns_theta_full        66.64
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.985
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             6116
# number of observed reflections (> n sig(I))
_reflns_number_gt                5679
_reflns_threshold_expression     >2\s(i)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_structure_solution    'SUPERFLIP (Palatinus, Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except those
flagged by the user for potential systematic errors.
Weighted R-factors wR and all goodnesses of fit S
are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The
observed criterion of F^2^ > 2sigma(F^2^) is used only
for calculating -R-factor-obs etc. and is not
relevant to the choice of reflections for refinement.
R-factors based on F^2^ are statistically about twice
as large as those based on F, and R-factors based on
ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0385P)^2^+0.3119P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

# Permitted for _refine_ls_hydrogen_treatment :
# refall - refined all H parameters
# refxyz - refined H coordinates only
# refU - refined H U only
# noref - no refinement of H parameters
# constr - H parameters constrained
# mixed - some constrained, some independent
# undef - H-atom parameters not defined
_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         6116
_refine_ls_number_parameters     424
_refine_ls_number_restraints     1
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0269
_refine_ls_R_factor_gt           0.0243
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.042
_refine_diff_density_min         -1.171
_refine_diff_density_rms         0.110

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
W1 W Uani 0.62412(2) 0.09878(1) 0.17802(1) 1.000 0.0264(1) . .
W2 W Uani 0.80242(2) -0.33286(1) 0.42203(1) 1.000 0.0257(1) . .
As1 As Uani 0.55986(4) -0.20190(3) 0.20828(2) 1.000 0.0249(1) . .
P1 P Uani 0.52712(10) -0.04673(7) 0.28187(6) 1.000 0.0245(2) . .
P2 P Uani 0.67876(10) -0.34803(7) 0.30251(6) 1.000 0.0255(2) . .
O1 O Uani 0.7514(4) 0.2721(3) 0.0399(2) 1.000 0.0533(11) . .
O2 O Uani 0.3652(4) 0.2999(2) 0.2792(2) 1.000 0.0471(10) . .
O3 O Uani 0.4291(3) 0.1020(2) 0.0449(2) 1.000 0.0431(9) . .
O4 O Uani 0.8972(4) -0.0922(3) 0.0709(2) 1.000 0.0491(10) . .
O5 O Uani 0.8091(4) 0.1138(3) 0.3113(2) 1.000 0.0484(10) . .
O6 O Uani 0.9484(3) -0.3190(2) 0.57462(18) 1.000 0.0342(8) . .
O7 O Uani 1.1363(3) -0.4771(2) 0.33211(19) 1.000 0.0356(8) . .
O8 O Uani 0.7006(4) -0.5407(2) 0.5208(2) 1.000 0.0456(10) . .
O9 O Uani 0.4969(3) -0.1834(3) 0.5437(2) 1.000 0.0441(9) . .
O10 O Uani 0.9000(3) -0.1312(2) 0.3068(2) 1.000 0.0457(10) . .
C1 C Uani 0.7054(5) 0.2091(3) 0.0903(3) 1.000 0.0363(11) . .
C2 C Uani 0.4563(4) 0.2258(3) 0.2438(3) 1.000 0.0328(11) . .
C3 C Uani 0.4988(5) 0.0987(3) 0.0926(3) 1.000 0.0341(11) . .
C4 C Uani 0.7991(4) -0.0252(3) 0.1102(3) 1.000 0.0338(11) . .
C5 C Uani 0.7438(5) 0.1055(3) 0.2655(3) 1.000 0.0362(11) . .
C6 C Uani 0.8934(4) -0.3242(3) 0.5210(3) 1.000 0.0294(10) . .
C7 C Uani 1.0149(4) -0.4287(3) 0.3606(2) 1.000 0.0294(10) . .
C8 C Uani 0.7402(4) -0.4675(3) 0.4866(3) 1.000 0.0315(11) . .
C9 C Uani 0.6042(4) -0.2362(3) 0.4973(2) 1.000 0.0304(11) . .
C10 C Uani 0.8621(4) -0.2017(3) 0.3493(3) 1.000 0.0307(11) . .
C11 C Uani 0.3222(4) -0.0263(3) 0.3421(2) 1.000 0.0259(9) . .
C12 C Uani 0.3103(4) -0.1438(3) 0.3692(2) 1.000 0.0264(10) . .
C13 C Uani 0.3377(4) -0.1817(3) 0.2732(2) 1.000 0.0279(10) . .
C14 C Uani 0.2578(4) -0.0771(3) 0.2246(2) 1.000 0.0289(10) . .
C15 C Uani 0.2422(4) 0.0111(3) 0.2667(2) 1.000 0.0281(10) . .
C16 C Uani 0.2701(4) 0.0490(3) 0.4207(2) 1.000 0.0318(11) . .
C17 C Uani 0.1588(4) -0.1447(3) 0.4348(3) 1.000 0.0332(11) . .
C18 C Uani 0.2960(4) -0.2825(3) 0.2685(3) 1.000 0.0323(11) . .
C19 C Uani 0.2101(5) -0.0793(3) 0.1414(3) 1.000 0.0375(12) . .
C20 C Uani 0.1605(4) 0.1292(3) 0.2467(3) 1.000 0.0328(11) . .
C21 C Uani 0.7826(4) -0.4554(3) 0.2141(2) 1.000 0.0292(10) . .
C22 C Uani 0.8806(4) -0.4053(3) 0.1361(3) 1.000 0.0299(10) . .
C23 C Uani 0.8240(4) -0.3838(3) 0.0635(2) 1.000 0.0312(11) . .
C24 C Uani 0.6921(5) -0.4208(3) 0.0856(3) 1.000 0.0348(11) . .
C25 C Uani 0.6682(4) -0.4664(3) 0.1724(3) 1.000 0.0331(11) . .
C26 C Uani 0.8626(5) -0.5644(3) 0.2606(3) 1.000 0.0341(11) . .
C27 C Uani 1.0162(5) -0.3837(3) 0.1425(3) 1.000 0.0367(11) . .
C28 C Uani 0.8804(5) -0.3286(3) -0.0284(3) 1.000 0.0412(12) . .
C29 C Uani 0.6046(6) -0.4106(4) 0.0180(3) 1.000 0.0462(14) . .
C30 C Uani 0.5652(5) -0.5325(3) 0.2200(3) 1.000 0.0404(11) . .
H1 H Uiso 0.587(5) -0.088(3) 0.350(3) 1.000 0.028(10) . .
H2 H Uiso 0.571(3) -0.379(3) 0.339(3) 1.000 0.039(11) . .
H12 H Uiso 0.39300 -0.18980 0.39720 1.000 0.0320 calc R
H16A H Uiso 0.29420 0.11730 0.39740 1.000 0.0480 calc R
H16B H Uiso 0.32100 0.01210 0.46860 1.000 0.0480 calc R
H16C H Uiso 0.16180 0.06600 0.44640 1.000 0.0480 calc R
H17A H Uiso 0.07830 -0.09730 0.40780 1.000 0.0500 calc R
H17B H Uiso 0.14760 -0.11740 0.49350 1.000 0.0500 calc R
H17C H Uiso 0.15380 -0.21990 0.44520 1.000 0.0500 calc R
H18A H Uiso 0.18680 -0.26440 0.28640 1.000 0.0490 calc R
H18B H Uiso 0.33840 -0.34190 0.31040 1.000 0.0490 calc R
H18C H Uiso 0.33580 -0.30610 0.20560 1.000 0.0490 calc R
H19A H Uiso 0.16840 -0.00390 0.11730 1.000 0.0560 calc R
H19B H Uiso 0.13390 -0.11660 0.15780 1.000 0.0560 calc R
H19C H Uiso 0.29670 -0.11900 0.09440 1.000 0.0560 calc R
H20A H Uiso 0.11460 0.13510 0.19670 1.000 0.0490 calc R
H20B H Uiso 0.23100 0.17150 0.22840 1.000 0.0490 calc R
H20C H Uiso 0.08240 0.15820 0.30180 1.000 0.0490 calc R
H26A H Uiso 0.90680 -0.62150 0.21650 1.000 0.0510 calc R
H26B H Uiso 0.79030 -0.58630 0.31340 1.000 0.0510 calc R
H26C H Uiso 0.94170 -0.55450 0.28160 1.000 0.0510 calc R
H27A H Uiso 1.06920 -0.36010 0.08160 1.000 0.0550 calc R
H27B H Uiso 1.08230 -0.45100 0.16560 1.000 0.0550 calc R
H27C H Uiso 0.98610 -0.32570 0.18470 1.000 0.0550 calc R
H28A H Uiso 0.82070 -0.25080 -0.03020 1.000 0.0620 calc R
H28B H Uiso 0.87170 -0.36420 -0.07730 1.000 0.0620 calc R
H28C H Uiso 0.98550 -0.33490 -0.03740 1.000 0.0620 calc R
H29A H Uiso 0.66540 -0.46060 -0.03080 1.000 0.0700 calc R
H29B H Uiso 0.57800 -0.33480 -0.00870 1.000 0.0700 calc R
H29C H Uiso 0.51330 -0.42970 0.04950 1.000 0.0700 calc R
H30A H Uiso 0.48880 -0.51890 0.18710 1.000 0.0610 calc R
H30B H Uiso 0.51680 -0.51090 0.28320 1.000 0.0610 calc R
H30C H Uiso 0.62280 -0.61080 0.22070 1.000 0.0610 calc R

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.0220(1) 0.0270(1) 0.0291(1) -0.0022(1) -0.0030(1) -0.0094(1)
W2 0.0225(1) 0.0276(1) 0.0260(1) -0.0012(1) -0.0066(1) -0.0069(1)
As1 0.0217(2) 0.0271(2) 0.0253(2) -0.0022(1) -0.0049(2) -0.0078(2)
P1 0.0190(4) 0.0273(4) 0.0269(4) -0.0024(3) -0.0051(3) -0.0076(3)
P2 0.0227(4) 0.0261(4) 0.0263(4) -0.0021(3) -0.0047(3) -0.0072(3)
O1 0.053(2) 0.0541(18) 0.0517(19) 0.0058(15) -0.0034(16) -0.0285(16)
O2 0.0366(17) 0.0352(14) 0.0627(19) -0.0124(13) 0.0017(15) -0.0116(13)
O3 0.0403(17) 0.0533(16) 0.0403(16) -0.0017(12) -0.0194(14) -0.0133(13)
O4 0.0366(17) 0.0507(16) 0.0518(18) -0.0157(14) -0.0046(14) -0.0041(14)
O5 0.0381(17) 0.0611(18) 0.0550(19) -0.0152(14) -0.0175(15) -0.0172(15)
O6 0.0366(15) 0.0360(13) 0.0354(14) -0.0009(10) -0.0190(13) -0.0106(11)
O7 0.0274(15) 0.0330(12) 0.0436(15) -0.0022(11) -0.0088(12) -0.0068(12)
O8 0.0489(19) 0.0445(15) 0.0472(17) 0.0076(13) -0.0137(14) -0.0233(14)
O9 0.0326(16) 0.0596(17) 0.0349(14) -0.0112(13) -0.0076(13) -0.0057(14)
O10 0.0326(16) 0.0404(15) 0.0620(19) 0.0109(14) -0.0149(14) -0.0132(13)
C1 0.034(2) 0.0327(18) 0.038(2) 0.0029(16) -0.0010(17) -0.0149(17)
C2 0.026(2) 0.0310(18) 0.041(2) -0.0033(15) -0.0053(16) -0.0110(16)
C3 0.032(2) 0.0280(17) 0.036(2) 0.0011(14) -0.0023(17) -0.0090(15)
C4 0.027(2) 0.0376(19) 0.0347(19) -0.0051(16) -0.0059(16) -0.0082(17)
C5 0.027(2) 0.0357(19) 0.045(2) -0.0067(16) -0.0042(18) -0.0114(16)
C6 0.0253(19) 0.0252(16) 0.0316(19) 0.0029(13) -0.0030(16) -0.0065(14)
C7 0.028(2) 0.0281(16) 0.0309(18) -0.0013(14) -0.0077(16) -0.0077(16)
C8 0.033(2) 0.0305(17) 0.0325(19) 0.0006(14) -0.0112(16) -0.0110(16)
C9 0.027(2) 0.0356(18) 0.0258(17) -0.0058(14) -0.0056(15) -0.0060(16)
C10 0.0233(19) 0.0318(18) 0.0364(19) 0.0006(15) -0.0105(15) -0.0071(15)
C11 0.0162(16) 0.0298(16) 0.0291(17) -0.0030(13) -0.0033(14) -0.0059(13)
C12 0.0201(17) 0.0275(16) 0.0286(17) 0.0007(13) -0.0039(14) -0.0071(13)
C13 0.0209(17) 0.0337(17) 0.0284(17) -0.0039(13) -0.0033(14) -0.0098(14)
C14 0.0199(17) 0.0356(17) 0.0308(18) -0.0003(14) -0.0044(14) -0.0110(14)
C15 0.0189(17) 0.0317(17) 0.0304(18) -0.0017(13) -0.0011(14) -0.0088(14)
C16 0.029(2) 0.0311(17) 0.0320(18) -0.0071(14) -0.0026(15) -0.0079(15)
C17 0.025(2) 0.0393(19) 0.0331(19) -0.0034(15) -0.0006(16) -0.0132(16)
C18 0.0254(19) 0.0344(17) 0.042(2) -0.0041(15) -0.0107(16) -0.0132(15)
C19 0.034(2) 0.044(2) 0.039(2) -0.0008(16) -0.0158(18) -0.0133(17)
C20 0.0235(19) 0.0323(17) 0.042(2) -0.0015(15) -0.0095(16) -0.0078(15)
C21 0.0265(19) 0.0285(16) 0.0302(18) -0.0048(13) -0.0042(15) -0.0072(14)
C22 0.0247(19) 0.0272(16) 0.0337(19) -0.0043(14) -0.0018(15) -0.0071(14)
C23 0.028(2) 0.0322(17) 0.0295(18) -0.0064(14) -0.0055(15) -0.0044(15)
C24 0.034(2) 0.0320(17) 0.037(2) -0.0093(15) -0.0087(17) -0.0060(16)
C25 0.032(2) 0.0298(16) 0.037(2) -0.0092(14) -0.0052(16) -0.0092(15)
C26 0.035(2) 0.0272(16) 0.0358(19) -0.0012(14) -0.0066(17) -0.0071(15)
C27 0.030(2) 0.044(2) 0.0335(19) -0.0010(15) -0.0036(16) -0.0132(17)
C28 0.044(2) 0.044(2) 0.031(2) -0.0024(16) -0.0072(18) -0.0106(19)
C29 0.049(3) 0.055(2) 0.046(2) -0.0078(19) -0.021(2) -0.021(2)
C30 0.040(2) 0.0357(19) 0.048(2) -0.0091(17) -0.0098(19) -0.0136(17)

#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All su's are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 P1 2.5217(9) . . yes
W1 C1 2.003(4) . . yes
W1 C2 2.034(4) . . yes
W1 C3 2.052(5) . . yes
W1 C4 2.051(4) . . yes
W1 C5 2.063(5) . . yes
W2 P2 2.5491(10) . . yes
W2 C6 2.014(4) . . yes
W2 C7 2.057(4) . . yes
W2 C8 2.054(4) . . yes
W2 C9 2.039(4) . . yes
W2 C10 2.040(4) . . yes
As1 P1 2.3463(10) . . yes
As1 P2 2.3770(10) . . yes
As1 C13 2.060(4) . . yes
P1 C11 1.897(4) . . yes
P2 C21 1.903(3) . . yes
P1 H1 1.30(5) . . no
P2 H2 1.21(4) . . no
O1 C1 1.144(6) . . yes
O2 C2 1.144(5) . . yes
O3 C3 1.131(6) . . yes
O4 C4 1.139(5) . . yes
O5 C5 1.123(6) . . yes
O6 C6 1.133(5) . . yes
O7 C7 1.131(5) . . yes
O8 C8 1.140(5) . . yes
O9 C9 1.141(5) . . yes
O10 C10 1.138(5) . . yes
C11 C15 1.514(5) . . no
C11 C12 1.549(5) . . no
C11 C16 1.527(5) . . no
C12 C17 1.532(6) . . no
C12 C13 1.542(4) . . no
C13 C18 1.519(6) . . no
C13 C14 1.519(5) . . no
C14 C19 1.492(6) . . no
C14 C15 1.345(5) . . no
C15 C20 1.497(5) . . no
C21 C26 1.541(5) . . no
C21 C22 1.506(6) . . no
C21 C25 1.509(6) . . no
C22 C27 1.492(7) . . no
C22 C23 1.337(6) . . no
C23 C28 1.508(5) . . no
C23 C24 1.467(7) . . no
C24 C25 1.349(6) . . no
C24 C29 1.499(7) . . no
C25 C30 1.500(6) . . no
C12 H12 1.0000 . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no
C26 H26A 0.9800 . . no
C26 H26B 0.9800 . . no
C26 H26C 0.9800 . . no
C27 H27A 0.9800 . . no
C27 H27B 0.9800 . . no
C27 H27C 0.9800 . . no
C28 H28A 0.9800 . . no
C28 H28B 0.9800 . . no
C28 H28C 0.9800 . . no
C29 H29A 0.9800 . . no
C29 H29B 0.9800 . . no
C29 H29C 0.9800 . . no
C30 H30A 0.9800 . . no
C30 H30B 0.9800 . . no
C30 H30C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 W1 C1 177.05(12) . . . yes
P1 W1 C2 94.06(12) . . . yes
P1 W1 C3 88.88(12) . . . yes
P1 W1 C4 88.06(12) . . . yes
P1 W1 C5 91.94(12) . . . yes
C1 W1 C2 88.48(17) . . . yes
C1 W1 C3 89.59(19) . . . yes
C1 W1 C4 89.43(17) . . . yes
C1 W1 C5 89.70(19) . . . yes
C2 W1 C3 90.61(17) . . . yes
C2 W1 C4 177.58(17) . . . yes
C2 W1 C5 87.00(17) . . . yes
C3 W1 C4 90.60(17) . . . yes
C3 W1 C5 177.52(15) . . . yes
C4 W1 C5 91.77(17) . . . yes
P2 W2 C6 177.25(12) . . . yes
P2 W2 C7 96.82(10) . . . yes
P2 W2 C8 84.22(12) . . . yes
P2 W2 C9 91.30(11) . . . yes
P2 W2 C10 91.78(12) . . . yes
C6 W2 C7 84.55(15) . . . yes
C6 W2 C8 93.36(17) . . . yes
C6 W2 C9 87.33(16) . . . yes
C6 W2 C10 90.67(17) . . . yes
C7 W2 C8 92.35(15) . . . yes
C7 W2 C9 171.88(14) . . . yes
C7 W2 C10 86.81(15) . . . yes
C8 W2 C9 88.15(15) . . . yes
C8 W2 C10 175.79(17) . . . yes
C9 W2 C10 93.26(15) . . . yes
P1 As1 P2 102.14(3) . . . yes
P1 As1 C13 85.93(10) . . . yes
P2 As1 C13 101.18(10) . . . yes
W1 P1 As1 114.62(4) . . . yes
W1 P1 C11 124.03(12) . . . yes
As1 P1 C11 94.80(12) . . . yes
W2 P2 As1 126.84(4) . . . yes
W2 P2 C21 119.72(13) . . . yes
As1 P2 C21 99.22(11) . . . yes
W1 P1 H1 116(2) . . . no
As1 P1 H1 103.5(17) . . . no
C11 P1 H1 101(2) . . . no
As1 P2 H2 96.4(18) . . . no
C21 P2 H2 98.7(19) . . . no
W2 P2 H2 111(2) . . . no
W1 C1 O1 179.7(5) . . . yes
W1 C2 O2 177.3(4) . . . yes
W1 C3 O3 177.9(3) . . . yes
W1 C4 O4 178.3(4) . . . yes
W1 C5 O5 176.8(4) . . . yes
W2 C6 O6 177.9(4) . . . yes
W2 C7 O7 173.4(3) . . . yes
W2 C8 O8 177.1(4) . . . yes
W2 C9 O9 176.0(3) . . . yes
W2 C10 O10 177.4(3) . . . yes
P1 C11 C12 105.2(3) . . . yes
C12 C11 C15 101.6(3) . . . no
P1 C11 C15 105.3(2) . . . yes
P1 C11 C16 110.3(3) . . . yes
C12 C11 C16 116.1(3) . . . no
C15 C11 C16 117.1(3) . . . no
C11 C12 C17 112.8(3) . . . no
C11 C12 C13 99.8(2) . . . no
C13 C12 C17 113.9(3) . . . no
C12 C13 C18 117.5(3) . . . no
As1 C13 C14 102.8(2) . . . yes
C14 C13 C18 115.3(3) . . . no
As1 C13 C12 106.1(3) . . . yes
As1 C13 C18 111.5(3) . . . yes
C12 C13 C14 102.1(3) . . . no
C13 C14 C19 121.9(3) . . . no
C13 C14 C15 110.1(3) . . . no
C15 C14 C19 128.1(3) . . . no
C11 C15 C20 122.7(3) . . . no
C11 C15 C14 109.1(3) . . . no
C14 C15 C20 128.2(3) . . . no
P2 C21 C26 109.8(2) . . . yes
P2 C21 C22 106.8(3) . . . yes
P2 C21 C25 106.9(3) . . . yes
C22 C21 C26 116.2(4) . . . no
C25 C21 C26 112.7(3) . . . no
C22 C21 C25 103.9(3) . . . no
C23 C22 C27 127.5(4) . . . no
C21 C22 C23 108.5(4) . . . no
C21 C22 C27 124.0(4) . . . no
C22 C23 C28 127.3(4) . . . no
C22 C23 C24 109.8(3) . . . no
C24 C23 C28 122.8(4) . . . no
C23 C24 C29 123.1(4) . . . no
C23 C24 C25 109.6(4) . . . no
C25 C24 C29 127.3(5) . . . no
C24 C25 C30 129.1(4) . . . no
C21 C25 C24 108.0(4) . . . no
C21 C25 C30 122.3(4) . . . no
C11 C12 H12 110.00 . . . no
C13 C12 H12 110.00 . . . no
C17 C12 H12 110.00 . . . no
C11 C16 H16A 109.00 . . . no
C11 C16 H16B 109.00 . . . no
C11 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 110.00 . . . no
C12 C17 H17A 109.00 . . . no
C12 C17 H17B 109.00 . . . no
C12 C17 H17C 109.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 110.00 . . . no
H17B C17 H17C 109.00 . . . no
C13 C18 H18A 109.00 . . . no
C13 C18 H18B 109.00 . . . no
C13 C18 H18C 109.00 . . . no
H18A C18 H18B 109.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 110.00 . . . no
C14 C19 H19A 110.00 . . . no
C14 C19 H19B 109.00 . . . no
C14 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
C15 C20 H20A 109.00 . . . no
C15 C20 H20B 109.00 . . . no
C15 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 110.00 . . . no
C21 C26 H26A 109.00 . . . no
C21 C26 H26B 109.00 . . . no
C21 C26 H26C 109.00 . . . no
H26A C26 H26B 110.00 . . . no
H26A C26 H26C 109.00 . . . no
H26B C26 H26C 109.00 . . . no
C22 C27 H27A 110.00 . . . no
C22 C27 H27B 109.00 . . . no
C22 C27 H27C 109.00 . . . no
H27A C27 H27B 110.00 . . . no
H27A C27 H27C 109.00 . . . no
H27B C27 H27C 109.00 . . . no
C23 C28 H28A 109.00 . . . no
C23 C28 H28B 109.00 . . . no
C23 C28 H28C 109.00 . . . no
H28A C28 H28B 109.00 . . . no
H28A C28 H28C 109.00 . . . no
H28B C28 H28C 109.00 . . . no
C24 C29 H29A 109.00 . . . no
C24 C29 H29B 109.00 . . . no
C24 C29 H29C 109.00 . . . no
H29A C29 H29B 110.00 . . . no
H29A C29 H29C 110.00 . . . no
H29B C29 H29C 109.00 . . . no
C25 C30 H30A 109.00 . . . no
C25 C30 H30B 109.00 . . . no
C25 C30 H30C 109.00 . . . no
H30A C30 H30B 110.00 . . . no
H30A C30 H30C 109.00 . . . no
H30B C30 H30C 110.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 W1 P1 As1 143.87(13) . . . . no
C3 W1 P1 As1 53.34(12) . . . . no
C4 W1 P1 As1 -37.29(13) . . . . no
C5 W1 P1 As1 -129.00(12) . . . . no
C2 W1 P1 C11 29.00(18) . . . . no
C3 W1 P1 C11 -61.53(18) . . . . no
C4 W1 P1 C11 -152.16(18) . . . . no
C5 W1 P1 C11 116.13(18) . . . . no
C10 W2 P2 As1 -31.02(12) . . . . no
C7 W2 P2 C21 13.14(17) . . . . no
C8 W2 P2 C21 -78.55(17) . . . . no
C9 W2 P2 C21 -166.56(16) . . . . no
C7 W2 P2 As1 -118.02(11) . . . . no
C8 W2 P2 As1 150.29(13) . . . . no
C9 W2 P2 As1 62.28(11) . . . . no
C10 W2 P2 C21 100.14(17) . . . . no
P2 As1 P1 W1 128.26(4) . . . . no
P2 As1 P1 C11 -100.72(11) . . . . no
C13 As1 P1 C11 -0.15(14) . . . . no
C13 As1 P1 W1 -131.17(10) . . . . no
P1 As1 P2 W2 -15.38(6) . . . . no
C13 As1 P2 W2 -103.58(11) . . . . no
P1 As1 P2 C21 -153.90(13) . . . . no
C13 As1 P2 C21 117.91(17) . . . . no
P2 As1 C13 C18 -64.8(2) . . . . no
P1 As1 C13 C14 69.5(2) . . . . no
P1 As1 C13 C12 -37.3(2) . . . . no
P2 As1 C13 C12 64.3(2) . . . . no
P2 As1 C13 C14 171.13(19) . . . . no
P1 As1 C13 C18 -166.4(2) . . . . no
As1 P1 C11 C12 37.2(2) . . . . no
W1 P1 C11 C12 161.36(16) . . . . no
W1 P1 C11 C16 -72.7(2) . . . . no
W1 P1 C11 C15 54.5(3) . . . . no
As1 P1 C11 C15 -69.6(2) . . . . no
As1 P1 C11 C16 163.2(2) . . . . no
As1 P2 C21 C26 -176.0(3) . . . . no
As1 P2 C21 C25 -53.5(2) . . . . no
W2 P2 C21 C26 41.6(3) . . . . no
As1 P2 C21 C22 57.2(3) . . . . no
W2 P2 C21 C25 164.1(2) . . . . no
W2 P2 C21 C22 -85.2(3) . . . . no
C15 C11 C12 C13 39.8(4) . . . . no
C16 C11 C15 C14 -156.5(3) . . . . no
P1 C11 C12 C13 -69.8(3) . . . . no
P1 C11 C12 C17 169.0(3) . . . . no
C12 C11 C15 C20 150.8(4) . . . . no
C12 C11 C15 C14 -29.0(4) . . . . no
C16 C11 C15 C20 23.2(5) . . . . no
C16 C11 C12 C17 46.8(5) . . . . no
C15 C11 C12 C17 -81.4(3) . . . . no
C16 C11 C12 C13 168.0(3) . . . . no
P1 C11 C15 C14 80.5(3) . . . . no
P1 C11 C15 C20 -99.8(4) . . . . no
C11 C12 C13 As1 70.3(3) . . . . no
C11 C12 C13 C18 -164.3(3) . . . . no
C17 C12 C13 As1 -169.3(2) . . . . no
C11 C12 C13 C14 -37.1(4) . . . . no
C17 C12 C13 C18 -43.8(5) . . . . no
C17 C12 C13 C14 83.4(4) . . . . no
C12 C13 C14 C15 21.4(4) . . . . no
As1 C13 C14 C19 90.4(4) . . . . no
As1 C13 C14 C15 -88.5(3) . . . . no
C18 C13 C14 C19 -31.1(5) . . . . no
C12 C13 C14 C19 -159.7(4) . . . . no
C18 C13 C14 C15 150.0(3) . . . . no
C19 C14 C15 C20 6.3(7) . . . . no
C13 C14 C15 C11 4.9(4) . . . . no
C13 C14 C15 C20 -174.9(4) . . . . no
C19 C14 C15 C11 -173.9(4) . . . . no
P2 C21 C22 C23 -108.9(3) . . . . no
P2 C21 C22 C27 70.5(4) . . . . no
C25 C21 C22 C23 3.9(4) . . . . no
C25 C21 C22 C27 -176.7(3) . . . . no
C26 C21 C22 C23 128.2(4) . . . . no
C26 C21 C22 C27 -52.4(5) . . . . no
P2 C21 C25 C24 108.5(3) . . . . no
P2 C21 C25 C30 -79.4(4) . . . . no
C22 C21 C25 C24 -4.2(4) . . . . no
C22 C21 C25 C30 167.9(3) . . . . no
C26 C21 C25 C24 -130.8(3) . . . . no
C26 C21 C25 C30 41.3(5) . . . . no
C21 C22 C23 C24 -2.2(4) . . . . no
C21 C22 C23 C28 176.9(3) . . . . no
C27 C22 C23 C24 178.4(4) . . . . no
C27 C22 C23 C28 -2.5(6) . . . . no
C22 C23 C24 C25 -0.6(5) . . . . no
C22 C23 C24 C29 -178.7(4) . . . . no
C28 C23 C24 C25 -179.7(3) . . . . no
C28 C23 C24 C29 2.1(6) . . . . no
C23 C24 C25 C21 3.1(4) . . . . no
C23 C24 C25 C30 -168.3(4) . . . . no
C29 C24 C25 C21 -178.9(4) . . . . no
C29 C24 C25 C30 9.8(7) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
W1 H20B 3.5300 . . no
W2 H1 3.39(4) . . no
W2 H26C 3.5100 . . no
W2 H27C 3.5400 . . no
As1 C23 3.359(3) . . no
As1 C24 3.320(4) . . no
P1 C2 3.350(4) . . no
P1 C3 3.220(4) . . no
P1 C4 3.196(4) . . no
P1 C5 3.311(5) . . no
P1 C10 3.584(4) . . no
P2 C7 3.460(4) . . no
P2 C8 3.108(4) . . no
P2 C9 3.300(3) . . no
P2 C10 3.314(4) . . no
P2 H12 2.9700 . . no
P2 H27C 3.1100 . . no
P2 H30B 3.1500 . . no
O2 C6 3.320(5) . 2_656 no
O2 O7 3.051(4) . 1_465 no
O2 C30 3.269(6) . 1_565 no
O2 O6 3.183(5) . 2_656 no
O3 C20 3.387(5) . . no
O3 C3 3.367(5) . 2_655 no
O3 O3 2.889(4) . 2_655 no
O5 O10 3.000(4) . . no
O5 O9 3.099(5) . 2_656 no
O5 C20 3.376(6) . 1_655 no
O6 O7 3.052(4) . 2_746 no
O6 C8 3.356(5) . 2_746 no
O6 C7 3.192(4) . 2_746 no
O6 O2 3.183(5) . 2_656 no
O7 C8 3.237(5) . 2_746 no
O7 C6 3.166(5) . 2_746 no
O7 O6 3.052(4) . 2_746 no
O7 C27 3.350(5) . . no
O7 O2 3.051(4) . 1_645 no
O7 C18 3.291(5) . 1_655 no
O7 O8 3.212(5) . 2_746 no
O8 O7 3.212(5) . 2_746 no
O9 O5 3.099(5) . 2_656 no
O9 C5 3.214(5) . 2_656 no
O9 C2 3.351(5) . 2_656 no
O10 O5 3.000(4) . . no
O10 C4 3.383(5) . . no
O10 C5 2.986(5) . . no
O1 H27A 2.5700 . 2_755 no
O2 H20B 2.7700 . . no
O2 H16A 2.8900 . . no
O3 H28A 2.6000 . 2_655 no
O5 H20C 2.9000 . 1_655 no
O6 H16A 2.8700 . 2_656 no
O6 H26C 2.7800 . 2_746 no
O6 H17C 2.8700 . 1_655 no
O7 H18A 2.9100 . 1_655 no
O7 H26C 2.7900 . . no
O7 H27B 2.7000 . . no
O8 H18B 2.7700 . 2_646 no
O9 H16A 2.9000 . 2_656 no
O9 H12 2.7500 . . no
O9 H16B 2.8300 . . no
O10 H1 2.83(5) . . no
O10 H17A 2.8400 . 1_655 no
O10 H18A 2.7200 . 1_655 no
O10 H19B 2.7500 . 1_655 no
C1 C2 2.816(6) . . no
C1 C3 2.857(7) . . no
C1 C4 2.852(5) . . no
C1 C5 2.867(6) . . no
C2 C3 2.905(6) . . no
C2 P1 3.350(4) . . no
C2 C1 2.816(6) . . no
C2 C30 3.584(6) . 1_565 no
C2 C5 2.820(6) . . no
C2 C20 3.538(6) . . no
C2 O9 3.351(5) . 2_656 no
C3 C15 3.426(6) . . no
C3 P1 3.220(4) . . no
C3 C20 3.394(7) . . no
C3 C4 2.916(6) . . no
C3 C1 2.857(7) . . no
C3 C2 2.905(6) . . no
C3 O3 3.367(5) . 2_655 no
C4 O10 3.383(5) . . no
C4 P1 3.196(4) . . no
C4 C1 2.852(5) . . no
C4 As1 3.682(4) . . no
C4 C5 2.953(6) . . no
C4 C3 2.916(6) . . no
C5 O9 3.214(5) . 2_656 no
C5 P1 3.311(5) . . no
C5 C4 2.953(6) . . no
C5 C2 2.820(6) . . no
C5 C1 2.867(6) . . no
C5 O10 2.986(5) . . no
C6 C16 3.518(5) . 2_656 no
C6 C8 2.959(6) . . no
C6 C9 2.798(6) . . no
C6 O7 3.166(5) . 2_746 no
C6 C7 3.389(5) . 2_746 no
C6 O2 3.320(5) . 2_656 no
C6 C7 2.738(5) . . no
C6 C10 2.883(6) . . no
C7 C27 3.289(5) . . no
C7 C26 3.434(6) . . no
C7 P2 3.460(4) . . no
C7 C6 2.738(5) . . no
C7 C6 3.389(5) . 2_746 no
C7 C10 2.815(5) . . no
C7 O6 3.192(4) . 2_746 no
C7 C8 2.966(6) . . no
C8 P2 3.108(4) . . no
C8 C7 2.966(6) . . no
C8 C9 2.847(5) . . no
C8 C26 3.586(6) . . no
C8 C6 2.959(6) . . no
C8 O6 3.356(5) . 2_746 no
C8 O7 3.237(5) . 2_746 no
C9 C10 2.965(6) . . no
C9 C8 2.847(5) . . no
C9 C6 2.798(6) . . no
C9 P2 3.300(3) . . no
C10 P1 3.584(4) . . no
C10 C7 2.815(5) . . no
C10 C6 2.883(6) . . no
C10 C9 2.965(6) . . no
C10 P2 3.314(4) . . no
C15 C3 3.426(6) . . no
C16 C6 3.518(5) . 2_656 no
C18 C30 3.438(6) . . no
C18 O7 3.291(5) . 1_455 no
C20 O3 3.387(5) . . no
C20 O5 3.376(6) . 1_455 no
C20 C3 3.394(7) . . no
C20 C2 3.538(6) . . no
C23 As1 3.359(3) . . no
C24 As1 3.320(4) . . no
C26 C7 3.434(6) . . no
C26 C8 3.586(6) . . no
C27 O7 3.350(5) . . no
C27 C7 3.289(5) . . no
C30 O2 3.269(6) . 1_545 no
C30 C2 3.584(6) . 1_545 no
C30 C18 3.438(6) . . no
C1 H30C 3.0600 . 1_565 no
C2 H16A 2.8800 . . no
C2 H30C 3.0200 . 1_565 no
C2 H20B 2.6400 . . no
C3 H29B 3.0500 . 2_655 no
C3 H20B 2.8000 . . no
C3 H19C 3.0000 . 2_655 no
C6 H16A 2.9100 . 2_656 no
C7 H18A 3.0400 . 1_655 no
C7 H27B 2.9000 . . no
C7 H27C 2.8500 . . no
C7 H26C 2.5800 . . no
C8 H2 3.05(4) . . no
C9 H1 2.72(4) . . no
C9 H16A 2.9700 . 2_656 no
C9 H12 2.7900 . . no
C10 H27C 2.9200 . . no
C10 H18A 2.9100 . 1_655 no
C10 H1 2.60(5) . . no
C14 H17A 2.8600 . . no
C15 H17A 2.7800 . . no
C16 H17B 2.7500 . . no
C16 H20C 2.8500 . . no
C17 H16C 3.0500 . 2_556 no
C17 H18A 2.8500 . . no
C17 H16C 2.7800 . . no
C18 H30B 3.0400 . . no
C18 H19B 2.8500 . . no
C18 H2 3.01(4) . . no
C18 H17C 2.7500 . . no
C19 H18A 3.0100 . . no
C19 H20A 2.8000 . . no
C19 H18C 2.9100 . . no
C20 H16A 2.9400 . . no
C20 H16C 3.0300 . . no
C20 H19A 2.8000 . . no
C26 H30C 2.8800 . . no
C26 H27B 2.9300 . . no
C27 H26C 2.9400 . . no
C27 H28C 2.8100 . . no
C28 H29B 2.9400 . . no
C28 H27A 2.7600 . . no
C28 H26A 3.0200 . 2_745 no
C29 H28B 2.8200 . . no
C29 H30A 2.8500 . . no
C30 H2 2.94(4) . . no
C30 H18B 2.9100 . . no
C30 H18C 3.0500 . . no
C30 H26B 2.8300 . . no
C30 H29C 2.8400 . . no
H1 W2 3.39(4) . . no
H1 O10 2.83(5) . . no
H1 C9 2.72(4) . . no
H1 C10 2.60(5) . . no
H1 H12 2.5600 . . no
H2 C18 3.01(4) . . no
H2 C30 2.94(4) . . no
H2 H12 2.5900 . . no
H2 H18B 2.3400 . . no
H2 H30B 2.3100 . . no
H12 P2 2.9700 . . no
H12 O9 2.7500 . . no
H12 C9 2.7900 . . no
H12 H1 2.5600 . . no
H12 H2 2.5900 . . no
H16A O2 2.8900 . . no
H16A C2 2.8800 . . no
H16A C20 2.9400 . . no
H16A O6 2.8700 . 2_656 no
H16A O9 2.9000 . 2_656 no
H16A C6 2.9100 . 2_656 no
H16A C9 2.9700 . 2_656 no
H16B O9 2.8300 . . no
H16C C17 2.7800 . . no
H16C C20 3.0300 . . no
H16C H17B 2.4100 . . no
H16C H20C 2.5400 . . no
H16C C17 3.0500 . 2_556 no
H17A O10 2.8400 . 1_455 no
H17A C14 2.8600 . . no
H17A C15 2.7800 . . no
H17B C16 2.7500 . . no
H17B H16C 2.4100 . . no
H17C O6 2.8700 . 1_455 no
H17C C18 2.7500 . . no
H17C H18A 2.4900 . . no
H18A O7 2.9100 . 1_455 no
H18A O10 2.7200 . 1_455 no
H18A C7 3.0400 . 1_455 no
H18A C10 2.9100 . 1_455 no
H18A C17 2.8500 . . no
H18A C19 3.0100 . . no
H18A H17C 2.4900 . . no
H18A H19B 2.5500 . . no
H18B C30 2.9100 . . no
H18B H2 2.3400 . . no
H18B H30B 2.3000 . . no
H18B O8 2.7700 . 2_646 no
H18C C19 2.9100 . . no
H18C C30 3.0500 . . no
H19A C20 2.8000 . . no
H19A H20A 2.1600 . . no
H19B O10 2.7500 . 1_455 no
H19B C18 2.8500 . . no
H19B H18A 2.5500 . . no
H19C C3 3.0000 . 2_655 no
H20A C19 2.8000 . . no
H20A H19A 2.1600 . . no
H20B W1 3.5300 . . no
H20B O2 2.7700 . . no
H20B C2 2.6400 . . no
H20B C3 2.8000 . . no
H20C O5 2.9000 . 1_455 no
H20C C16 2.8500 . . no
H20C H16C 2.5400 . . no
H26A C28 3.0200 . 2_745 no
H26A H28B 2.5300 . 2_745 no
H26B C30 2.8300 . . no
H26C W2 3.5100 . . no
H26C O7 2.7900 . . no
H26C C7 2.5800 . . no
H26C C27 2.9400 . . no
H26C H27B 2.4300 . . no
H26C O6 2.7800 . 2_746 no
H27A C28 2.7600 . . no
H27A H28C 2.1500 . . no
H27A O1 2.5700 . 2_755 no
H27B O7 2.7000 . . no
H27B C7 2.9000 . . no
H27B C26 2.9300 . . no
H27B H26C 2.4300 . . no
H27C W2 3.5400 . . no
H27C P2 3.1100 . . no
H27C C7 2.8500 . . no
H27C C10 2.9200 . . no
H28A O3 2.6000 . 2_655 no
H28B C29 2.8200 . . no
H28B H26A 2.5300 . 2_745 no
H28C C27 2.8100 . . no
H28C H27A 2.1500 . . no
H29B C28 2.9400 . . no
H29B C3 3.0500 . 2_655 no
H29C C30 2.8400 . . no
H29C H30A 2.2200 . . no
H30A C29 2.8500 . . no
H30A H29C 2.2200 . . no
H30B P2 3.1500 . . no
H30B C18 3.0400 . . no
H30B H2 2.3100 . . no
H30B H18B 2.3000 . . no
H30C C1 3.0600 . 1_545 no
H30C C2 3.0200 . 1_545 no
H30C C26 2.8800 . . no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
C27 H27A O1 0.9800 2.5700 3.502(6) 159.00 2_755 yes

#===============================================================================

data_MS340
_database_code_depnum_ccdc_archive 'CCDC 876641'
#TrackingRef '- compound 4.cif'

#===============================================================================

# 5. CHEMICAL DATA

_chemical_name_systematic        
;
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C20 H17 O10 P3 W2'
# Ex: 'C12 H16 N2 O6, H2 O' and '(Cd 2+)3, (C6 N6 Cr 3-)2, 2(H2 O)'
_chemical_formula_structural     ?
_chemical_formula_sum            'C20 H17 O10 P3 W2'
_chemical_formula_iupac          ?
_chemical_formula_weight         877.93
_chemical_compound_source        'see text'

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

#===============================================================================

# 6. CRYSTAL DATA

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z

_cell_length_a                   9.4184(5)
_cell_length_b                   10.4395(5)
_cell_length_c                   15.6135(8)
_cell_angle_alpha                71.461(5)
_cell_angle_beta                 89.764(4)
_cell_angle_gamma                64.716(5)
_cell_volume                     1300.46(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    123(1)
_cell_measurement_reflns_used    3446
_cell_measurement_theta_min      4.8496
_cell_measurement_theta_max      70.5998
_cell_special_details            
;
;

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_exptl_crystal_size_max          0.0804
_exptl_crystal_size_mid          0.0645
_exptl_crystal_size_min          0.0268
_exptl_crystal_size_rad          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.242
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             820
_exptl_absorpt_coefficient_mu    18.315
_exptl_crystal_density_meas_temp ?

# Permitted for _exptl_absorpt_correction_type :
# analytical 'analytical from crystal shape'
# Example: de Meulenaer&Tompa: ABST
# cylinder 'cylindrical'
# gaussian 'Gaussian from crystal shape'
# Example: PLATON/ABSG
# integration 'integration from crystal shape'
# multi-scan 'symmetry-related measurements'
# Example: SADABS, MULABS
# none 'no absorption corr. applied'
# numerical 'numerical from crystal shape'
# psi-scan 'psi-scan corrections'
# Example: PLATON/ABSP
# refdelf 'refined from delta-F'
# Example: SHELXA,
# sphere 'spherical'
# Example: PLATON/ABSS
_exptl_absorpt_correction_T_min  0.362
_exptl_absorpt_correction_T_max  0.638
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

#===============================================================================

# 7. EXPERIMENTAL DATA

_exptl_special_details           
;
;
_diffrn_ambient_temperature      123
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova,Single source at offset,Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 10.3546

# number of measured reflections (redundant set)
_diffrn_reflns_number            8886
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_sigmaI/netI    0.0610
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.86
_diffrn_reflns_theta_max         70.78
_diffrn_reflns_theta_full        70.78
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.960
_diffrn_reflns_reduction_process 
;
;

# number of unique reflections
_reflns_number_total             4805
# number of observed reflections (> n sig(I))
_reflns_number_gt                3975
_reflns_threshold_expression     >2\s(i)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Aug 2 2010,13:00:58)
;
_computing_structure_solution    'SUPERFLIP (Palatinus, Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 1999)'
_computing_publication_material  'PLATON (Spek, 2003)'

#===============================================================================

# 8. REFINEMENT DATA

_refine_special_details          
;
Refinement on F^2^ for ALL reflections except those
flagged by the user for potential systematic errors.
Weighted R-factors wR and all goodnesses of fit S
are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The
observed criterion of F^2^ > 2sigma(F^2^) is used only
for calculating -R-factor-obs etc. and is not
relevant to the choice of reflections for refinement.
R-factors based on F^2^ are statistically about twice
as large as those based on F, and R-factors based on
ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0664P)^2^+1.4103P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed

# Permitted for _refine_ls_hydrogen_treatment :
# refall - refined all H parameters
# refxyz - refined H coordinates only
# refU - refined H U only
# noref - no refinement of H parameters
# constr - H parameters constrained
# mixed - some constrained, some independent
# undef - H-atom parameters not defined
_refine_ls_hydrogen_treatment    mixed

_refine_ls_extinction_method     none
_refine_ls_abs_structure_details ?
_refine_ls_abs_structure_Flack   .
_refine_ls_number_reflns         4805
_refine_ls_number_parameters     327
_refine_ls_number_restraints     2
_refine_ls_number_constraints    ?
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0457
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1179
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.178
_refine_diff_density_min         -2.646
_refine_diff_density_rms         0.208

#===============================================================================

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
W1 W Uani -0.20968(5) 1.10046(4) 0.13347(3) 1.000 0.0309(1) . .
W2 W Uani 0.30998(4) 0.97808(4) 0.35955(3) 1.000 0.0302(1) . .
P1 P Uani -0.1579(2) 1.2241(3) 0.23458(16) 1.000 0.0298(6) . .
P2 P Uani 0.0787(3) 1.2110(2) 0.26007(15) 1.000 0.0287(6) . .
P3 P Uani 0.0253(3) 1.3574(3) 0.11329(17) 1.000 0.0376(7) . .
O1 O Uani -0.3154(13) 0.9727(10) 0.0019(6) 1.000 0.066(3) . .
O2 O Uani -0.2106(9) 0.8405(8) 0.3103(5) 1.000 0.044(2) . .
O3 O Uani 0.1565(9) 0.8839(10) 0.1443(6) 1.000 0.055(3) . .
O4 O Uani -0.2174(10) 1.3497(9) -0.0520(5) 1.000 0.051(3) . .
O5 O Uani -0.5790(9) 1.2834(10) 0.1257(7) 1.000 0.068(3) . .
O6 O Uani 0.6059(9) 0.6968(9) 0.4943(5) 1.000 0.056(2) . .
O7 O Uani 0.1458(10) 1.0430(9) 0.5289(5) 1.000 0.060(3) . .
O8 O Uani 0.5105(9) 1.1617(10) 0.3527(6) 1.000 0.055(3) . .
O9 O Uani 0.4728(8) 0.9006(9) 0.1914(5) 1.000 0.048(3) . .
O10 O Uani 0.1487(10) 0.7618(9) 0.3624(5) 1.000 0.052(3) . .
C1 C Uani -0.2730(14) 1.0110(13) 0.0509(7) 1.000 0.049(3) . .
C2 C Uani -0.2095(11) 0.9314(11) 0.2498(7) 1.000 0.035(3) . .
C3 C Uani 0.0296(11) 0.9646(12) 0.1389(7) 1.000 0.039(3) . .
C4 C Uani -0.2151(12) 1.2673(11) 0.0142(7) 1.000 0.040(3) . .
C5 C Uani -0.4463(12) 1.2218(11) 0.1307(7) 1.000 0.041(3) . .
C6 C Uani 0.4996(12) 0.7960(12) 0.4454(8) 1.000 0.044(3) . .
C7 C Uani 0.2047(13) 1.0235(12) 0.4701(7) 1.000 0.044(3) . .
C8 C Uani 0.4330(12) 1.1016(12) 0.3549(7) 1.000 0.041(3) . .
C9 C Uani 0.4125(11) 0.9310(11) 0.2478(7) 1.000 0.038(3) . .
C10 C Uani 0.2036(11) 0.8394(11) 0.3624(7) 1.000 0.041(3) . .
C11 C Uani -0.2505(10) 1.4410(11) 0.2043(7) 1.000 0.036(3) . .
C12 C Uani -0.2622(13) 1.4570(11) 0.2967(8) 1.000 0.042(3) . .
C13 C Uani -0.1270(12) 1.4357(11) 0.3352(7) 1.000 0.036(3) . .
C14 C Uani -0.0074(11) 1.4087(10) 0.2711(7) 1.000 0.035(3) . .
C15 C Uani -0.1116(11) 1.4817(11) 0.1757(7) 1.000 0.036(3) . .
C16 C Uani -0.4010(12) 1.5242(11) 0.1341(7) 1.000 0.043(3) . .
C17 C Uani -0.4196(14) 1.4892(13) 0.3348(9) 1.000 0.052(4) . .
C18 C Uani -0.0863(16) 1.4381(13) 0.4284(8) 1.000 0.055(4) . .
C19 C Uani 0.1210(13) 1.4556(13) 0.2822(9) 1.000 0.049(4) . .
C20 C Uani -0.1665(12) 1.6484(12) 0.1270(7) 1.000 0.043(3) . .
H1 H Uiso -0.185(13) 1.199(12) 0.312(3) 1.000 0.0450 . .
H2 H Uiso 0.127(9) 1.384(12) 0.138(7) 1.000 0.0450 . .
H16A H Uiso -0.47420 1.48050 0.15470 1.000 0.0650 calc R
H16B H Uiso -0.37360 1.51420 0.07520 1.000 0.0650 calc R
H16C H Uiso -0.45200 1.63140 0.12730 1.000 0.0650 calc R
H17A H Uiso -0.40710 1.49340 0.39600 1.000 0.0780 calc R
H17B H Uiso -0.44910 1.40840 0.33850 1.000 0.0780 calc R
H17C H Uiso -0.50320 1.58620 0.29430 1.000 0.0780 calc R
H18A H Uiso -0.17080 1.43550 0.46470 1.000 0.0820 calc R
H18B H Uiso -0.07640 1.53060 0.42090 1.000 0.0820 calc R
H18C H Uiso 0.01450 1.34970 0.45980 1.000 0.0820 calc R
H19A H Uiso 0.07170 1.56280 0.27530 1.000 0.0730 calc R
H19B H Uiso 0.18960 1.43950 0.23550 1.000 0.0730 calc R
H19C H Uiso 0.18460 1.39490 0.34300 1.000 0.0730 calc R
H20A H Uiso -0.24000 1.70520 0.16110 1.000 0.0640 calc R
H20B H Uiso -0.22080 1.67880 0.06540 1.000 0.0640 calc R
H20C H Uiso -0.07450 1.66980 0.12300 1.000 0.0640 calc R

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
W1 0.0318(2) 0.0322(2) 0.0344(2) -0.0153(2) 0.0026(2) -0.0168(2)
W2 0.0242(2) 0.0323(2) 0.0325(2) -0.0164(2) 0.0023(2) -0.0078(2)
P1 0.0254(10) 0.0316(11) 0.0372(11) -0.0179(9) 0.0044(9) -0.0128(9)
P2 0.0258(10) 0.0294(11) 0.0321(11) -0.0138(9) 0.0025(8) -0.0112(9)
P3 0.0368(12) 0.0409(13) 0.0392(12) -0.0184(10) 0.0094(10) -0.0179(10)
O1 0.110(7) 0.056(5) 0.048(4) -0.013(4) -0.015(5) -0.055(5)
O2 0.050(4) 0.041(4) 0.041(4) -0.005(3) 0.003(3) -0.028(3)
O3 0.035(4) 0.068(5) 0.065(5) -0.044(4) 0.013(4) -0.010(4)
O4 0.068(5) 0.047(4) 0.043(4) -0.009(3) 0.005(4) -0.034(4)
O5 0.030(4) 0.066(6) 0.089(7) -0.020(5) -0.002(4) -0.010(4)
O6 0.042(4) 0.048(4) 0.043(4) -0.017(3) -0.007(3) 0.011(4)
O7 0.070(5) 0.056(5) 0.033(4) -0.015(3) 0.019(4) -0.009(4)
O8 0.038(4) 0.065(5) 0.081(6) -0.045(5) 0.006(4) -0.026(4)
O9 0.042(4) 0.069(5) 0.036(4) -0.027(4) 0.012(3) -0.022(4)
O10 0.057(5) 0.050(4) 0.054(5) -0.008(4) 0.009(4) -0.036(4)
C1 0.062(7) 0.048(6) 0.037(5) -0.005(5) -0.007(5) -0.032(6)
C2 0.035(5) 0.038(5) 0.040(5) -0.020(4) 0.007(4) -0.020(4)
C3 0.036(5) 0.044(5) 0.042(5) -0.028(4) 0.009(4) -0.013(4)
C4 0.049(6) 0.041(5) 0.038(5) -0.017(4) 0.010(4) -0.026(5)
C5 0.038(6) 0.039(5) 0.041(5) -0.008(4) 0.001(4) -0.018(5)
C6 0.037(5) 0.045(6) 0.051(6) -0.029(5) 0.013(5) -0.012(5)
C7 0.046(6) 0.044(6) 0.037(5) -0.020(4) 0.009(5) -0.011(5)
C8 0.035(5) 0.054(6) 0.040(5) -0.028(5) 0.004(4) -0.017(5)
C9 0.036(5) 0.037(5) 0.042(5) -0.016(4) 0.000(4) -0.016(4)
C10 0.032(5) 0.027(5) 0.052(6) -0.010(4) 0.005(4) -0.005(4)
C11 0.025(4) 0.037(5) 0.052(6) -0.026(4) 0.002(4) -0.012(4)
C12 0.051(6) 0.037(5) 0.054(6) -0.030(5) 0.023(5) -0.024(5)
C13 0.043(5) 0.034(5) 0.037(5) -0.020(4) 0.002(4) -0.016(4)
C14 0.029(4) 0.029(4) 0.042(5) -0.018(4) -0.001(4) -0.005(4)
C15 0.035(5) 0.035(5) 0.040(5) -0.018(4) 0.007(4) -0.013(4)
C16 0.035(5) 0.032(5) 0.047(6) -0.012(4) -0.008(4) -0.002(4)
C17 0.058(7) 0.045(6) 0.071(7) -0.039(6) 0.044(6) -0.027(5)
C18 0.080(8) 0.047(6) 0.041(6) -0.022(5) 0.008(6) -0.026(6)
C19 0.041(6) 0.056(7) 0.063(7) -0.037(6) 0.004(5) -0.022(5)
C20 0.041(5) 0.040(5) 0.043(5) -0.014(4) 0.009(4) -0.015(4)

#===============================================================================

# 10. MOLECULAR GEOMETRY

_geom_special_details            
;
Bond distances, angles etc. have been calculated using the
rounded fractional coordinates. All su's are estimated
from the variances of the (full) variance-covariance matrix.
The cell esds are taken into account in the estimation of
distances, angles and torsion angles
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 P1 2.497(3) . . yes
W1 C1 2.034(12) . . yes
W1 C2 2.091(11) . . yes
W1 C3 2.072(12) . . yes
W1 C4 2.090(11) . . yes
W1 C5 2.032(12) . . yes
W2 P2 2.484(2) . . yes
W2 C6 2.025(12) . . yes
W2 C7 2.072(11) . . yes
W2 C8 2.056(12) . . yes
W2 C9 2.084(11) . . yes
W2 C10 2.074(11) . . yes
P1 P2 2.204(4) . . yes
P1 C11 1.936(11) . . yes
P2 P3 2.229(3) . . yes
P2 C14 1.935(10) . . yes
P3 C15 1.913(11) . . yes
P1 H1 1.20(6) . . no
P3 H2 1.20(11) . . no
O1 C1 1.113(16) . . yes
O2 C2 1.110(13) . . yes
O3 C3 1.114(15) . . yes
O4 C4 1.108(13) . . yes
O5 C5 1.124(15) . . yes
O6 C6 1.129(15) . . yes
O7 C7 1.100(14) . . yes
O8 C8 1.142(16) . . yes
O9 C9 1.104(13) . . yes
O10 C10 1.132(15) . . yes
C11 C16 1.523(15) . . no
C11 C12 1.503(16) . . no
C11 C15 1.562(16) . . no
C12 C17 1.536(19) . . no
C12 C13 1.308(18) . . no
C13 C18 1.517(16) . . no
C13 C14 1.500(16) . . no
C14 C15 1.554(15) . . no
C14 C19 1.515(18) . . no
C15 C20 1.506(16) . . no
C16 H16A 0.9800 . . no
C16 H16B 0.9800 . . no
C16 H16C 0.9800 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
C18 H18A 0.9800 . . no
C18 H18B 0.9800 . . no
C18 H18C 0.9800 . . no
C19 H19A 0.9800 . . no
C19 H19B 0.9800 . . no
C19 H19C 0.9800 . . no
C20 H20A 0.9800 . . no
C20 H20B 0.9800 . . no
C20 H20C 0.9800 . . no

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 W1 C1 174.9(4) . . . yes
P1 W1 C2 89.1(3) . . . yes
P1 W1 C3 93.5(3) . . . yes
P1 W1 C4 93.0(3) . . . yes
P1 W1 C5 88.7(3) . . . yes
C1 W1 C2 90.9(4) . . . yes
C1 W1 C3 91.7(5) . . . yes
C1 W1 C4 87.0(4) . . . yes
C1 W1 C5 86.2(5) . . . yes
C2 W1 C3 88.5(4) . . . yes
C2 W1 C4 177.8(4) . . . yes
C2 W1 C5 88.6(4) . . . yes
C3 W1 C4 92.2(4) . . . yes
C3 W1 C5 176.4(5) . . . yes
C4 W1 C5 90.6(4) . . . yes
P2 W2 C6 176.3(4) . . . yes
P2 W2 C7 87.2(3) . . . yes
P2 W2 C8 89.7(3) . . . yes
P2 W2 C9 92.5(3) . . . yes
P2 W2 C10 93.8(3) . . . yes
C6 W2 C7 90.4(5) . . . yes
C6 W2 C8 87.8(5) . . . yes
C6 W2 C9 90.0(5) . . . yes
C6 W2 C10 88.9(5) . . . yes
C7 W2 C8 93.6(5) . . . yes
C7 W2 C9 178.8(5) . . . yes
C7 W2 C10 90.0(5) . . . yes
C8 W2 C9 87.5(4) . . . yes
C8 W2 C10 175.1(5) . . . yes
C9 W2 C10 88.9(4) . . . yes
W1 P1 P2 121.18(13) . . . yes
W1 P1 C11 123.6(3) . . . yes
P2 P1 C11 89.1(3) . . . yes
W2 P2 P1 123.31(13) . . . yes
W2 P2 P3 135.14(14) . . . yes
W2 P2 C14 126.7(3) . . . yes
P1 P2 P3 84.31(13) . . . yes
P1 P2 C14 93.3(4) . . . yes
P3 P2 C14 79.6(3) . . . yes
P2 P3 C15 73.9(3) . . . yes
W1 P1 H1 123(6) . . . no
P2 P1 H1 98(6) . . . no
C11 P1 H1 95(5) . . . no
C15 P3 H2 87(5) . . . no
P2 P3 H2 81(5) . . . no
W1 C1 O1 174.8(11) . . . yes
W1 C2 O2 178.4(10) . . . yes
W1 C3 O3 175.6(10) . . . yes
W1 C4 O4 175.5(10) . . . yes
W1 C5 O5 175.1(10) . . . yes
W2 C6 O6 178.2(10) . . . yes
W2 C7 O7 176.6(12) . . . yes
W2 C8 O8 175.4(11) . . . yes
W2 C9 O9 176.7(9) . . . yes
W2 C10 O10 177.9(10) . . . yes
P1 C11 C15 104.4(7) . . . yes
P1 C11 C12 102.6(7) . . . yes
C12 C11 C15 101.4(9) . . . no
C12 C11 C16 118.4(9) . . . no
P1 C11 C16 112.2(7) . . . yes
C15 C11 C16 116.0(9) . . . no
C11 C12 C17 119.4(11) . . . no
C13 C12 C17 128.8(11) . . . no
C11 C12 C13 111.8(11) . . . no
C12 C13 C14 109.3(10) . . . no
C12 C13 C18 128.9(12) . . . no
C14 C13 C18 121.8(11) . . . no
P2 C14 C19 112.0(8) . . . yes
C13 C14 C15 103.5(9) . . . no
C13 C14 C19 115.2(9) . . . no
P2 C14 C13 115.4(8) . . . yes
P2 C14 C15 91.0(6) . . . yes
C15 C14 C19 117.4(9) . . . no
C11 C15 C20 113.2(9) . . . no
C14 C15 C20 117.1(9) . . . no
P3 C15 C11 112.1(7) . . . yes
P3 C15 C14 100.4(7) . . . yes
P3 C15 C20 113.9(7) . . . yes
C11 C15 C14 98.6(8) . . . no
C11 C16 H16A 109.00 . . . no
C11 C16 H16B 109.00 . . . no
C11 C16 H16C 109.00 . . . no
H16A C16 H16B 109.00 . . . no
H16A C16 H16C 109.00 . . . no
H16B C16 H16C 110.00 . . . no
C12 C17 H17A 110.00 . . . no
C12 C17 H17B 109.00 . . . no
C12 C17 H17C 110.00 . . . no
H17A C17 H17B 109.00 . . . no
H17A C17 H17C 110.00 . . . no
H17B C17 H17C 109.00 . . . no
C13 C18 H18A 109.00 . . . no
C13 C18 H18B 109.00 . . . no
C13 C18 H18C 110.00 . . . no
H18A C18 H18B 110.00 . . . no
H18A C18 H18C 109.00 . . . no
H18B C18 H18C 110.00 . . . no
C14 C19 H19A 109.00 . . . no
C14 C19 H19B 110.00 . . . no
C14 C19 H19C 109.00 . . . no
H19A C19 H19B 109.00 . . . no
H19A C19 H19C 109.00 . . . no
H19B C19 H19C 109.00 . . . no
C15 C20 H20A 109.00 . . . no
C15 C20 H20B 110.00 . . . no
C15 C20 H20C 109.00 . . . no
H20A C20 H20B 109.00 . . . no
H20A C20 H20C 109.00 . . . no
H20B C20 H20C 110.00 . . . no

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 W1 P1 P2 105.3(3) . . . . no
C3 W1 P1 P2 16.8(3) . . . . no
C4 W1 P1 P2 -75.6(4) . . . . no
C5 W1 P1 P2 -166.1(3) . . . . no
C2 W1 P1 C11 -142.4(5) . . . . no
C3 W1 P1 C11 129.2(5) . . . . no
C4 W1 P1 C11 36.8(5) . . . . no
C5 W1 P1 C11 -53.7(5) . . . . no
C8 W2 P2 C14 -44.0(5) . . . . no
C9 W2 P2 C14 -131.4(5) . . . . no
C10 W2 P2 C14 139.5(5) . . . . no
C7 W2 P2 P3 165.1(4) . . . . no
C8 W2 P2 P3 71.4(4) . . . . no
C9 W2 P2 P3 -16.1(4) . . . . no
C7 W2 P2 P1 -75.5(4) . . . . no
C8 W2 P2 P1 -169.1(3) . . . . no
C9 W2 P2 P1 103.4(3) . . . . no
C10 W2 P2 P1 14.4(3) . . . . no
C10 W2 P2 P3 -105.1(3) . . . . no
C7 W2 P2 C14 49.7(6) . . . . no
C11 P1 P2 C14 17.9(4) . . . . no
C11 P1 P2 W2 156.8(3) . . . . no
C11 P1 P2 P3 -61.3(3) . . . . no
W1 P1 P2 W2 -73.51(17) . . . . no
W1 P1 P2 P3 68.39(15) . . . . no
W1 P1 P2 C14 147.5(3) . . . . no
W1 P1 C11 C16 21.8(9) . . . . no
P2 P1 C11 C16 149.5(7) . . . . no
W1 P1 C11 C15 -104.6(6) . . . . no
W1 P1 C11 C12 150.0(6) . . . . no
P2 P1 C11 C12 -82.3(7) . . . . no
P2 P1 C11 C15 23.1(6) . . . . no
C14 P2 P3 C15 -23.8(5) . . . . no
W2 P2 P3 C15 -156.4(4) . . . . no
P1 P2 P3 C15 70.6(4) . . . . no
W2 P2 C14 C19 48.0(9) . . . . no
P1 P2 C14 C19 -175.2(8) . . . . no
P3 P2 C14 C19 -91.6(8) . . . . no
W2 P2 C14 C13 -86.4(8) . . . . no
P1 P2 C14 C13 50.4(8) . . . . no
P3 P2 C14 C13 134.0(8) . . . . no
W2 P2 C14 C15 168.2(5) . . . . no
P1 P2 C14 C15 -55.0(6) . . . . no
P3 P2 C14 C15 28.6(6) . . . . no
P2 P3 C15 C20 156.2(9) . . . . no
P2 P3 C15 C11 -73.6(7) . . . . no
P2 P3 C15 C14 30.2(6) . . . . no
C12 C11 C15 P3 141.3(7) . . . . no
C15 C11 C12 C17 156.0(10) . . . . no
C16 C11 C12 C13 -154.1(10) . . . . no
C16 C11 C12 C17 27.8(15) . . . . no
P1 C11 C12 C13 81.8(10) . . . . no
P1 C11 C12 C17 -96.3(10) . . . . no
C15 C11 C12 C13 -25.9(12) . . . . no
C12 C11 C15 C20 -88.2(10) . . . . no
P1 C11 C15 P3 35.0(8) . . . . no
P1 C11 C15 C14 -70.0(8) . . . . no
P1 C11 C15 C20 165.5(7) . . . . no
C16 C11 C15 C20 41.5(13) . . . . no
C16 C11 C15 C14 166.0(9) . . . . no
C12 C11 C15 C14 36.3(10) . . . . no
C16 C11 C15 P3 -89.0(10) . . . . no
C11 C12 C13 C18 -178.5(11) . . . . no
C11 C12 C13 C14 2.4(13) . . . . no
C17 C12 C13 C18 -1(2) . . . . no
C17 C12 C13 C14 -179.8(11) . . . . no
C12 C13 C14 C15 22.5(12) . . . . no
C12 C13 C14 C19 151.9(10) . . . . no
C12 C13 C14 P2 -75.2(11) . . . . no
C18 C13 C14 C15 -156.7(10) . . . . no
C18 C13 C14 C19 -27.3(15) . . . . no
C18 C13 C14 P2 105.7(11) . . . . no
P2 C14 C15 P3 -33.8(6) . . . . no
P2 C14 C15 C11 80.7(7) . . . . no
C13 C14 C15 C20 85.9(11) . . . . no
C19 C14 C15 P3 81.7(10) . . . . no
C19 C14 C15 C11 -163.9(10) . . . . no
C19 C14 C15 C20 -42.1(14) . . . . no
P2 C14 C15 C20 -157.6(9) . . . . no
C13 C14 C15 P3 -150.3(7) . . . . no
C13 C14 C15 C11 -35.8(10) . . . . no

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
P1 C2 3.230(12) . . no
P1 C3 3.340(12) . . no
P1 C4 3.340(11) . . no
P1 C5 3.182(12) . . no
P2 C7 3.156(11) . . no
P2 C8 3.216(12) . . no
P2 C9 3.312(11) . . no
P2 C10 3.341(11) . . no
P3 O4 3.497(9) . . no
P3 O5 3.461(10) . 1_655 no
P3 C4 3.343(12) . . no
P3 P3 3.703(4) . 2_585 no
P3 H19B 2.9900 . . no
O1 C20 3.001(15) . 1_545 no
O1 O9 2.980(12) . 2_575 no
O1 O3 3.067(14) . 2_575 no
O2 O9 3.231(12) . 1_455 no
O2 C9 3.320(15) . 1_455 no
O2 O10 3.164(14) . . no
O3 O9 3.161(13) . . no
O3 C4 3.263(14) . 2_575 no
O3 C10 3.292(14) . . no
O3 O1 3.067(14) . 2_575 no
O3 C9 3.196(15) . . no
O3 C1 3.251(14) . 2_575 no
O3 O4 3.064(13) . 2_575 no
O4 O3 3.064(13) . 2_575 no
O4 P3 3.497(9) . . no
O4 C16 3.349(16) . 2_485 no
O5 P3 3.461(10) . 1_455 no
O6 O8 3.151(12) . 2_676 no
O7 O8 3.177(13) . 2_676 no
O8 O7 3.177(13) . 2_676 no
O8 C7 3.289(15) . 2_676 no
O8 O6 3.151(12) . 2_676 no
O8 C5 3.376(14) . 1_655 no
O8 C6 3.315(15) . 2_676 no
O9 C2 3.304(14) . 1_655 no
O9 O1 2.980(12) . 2_575 no
O9 O3 3.161(13) . . no
O9 O2 3.231(12) . 1_655 no
O10 C2 3.252(15) . . no
O10 O2 3.164(14) . . no
O10 C3 3.350(13) . . no
O1 H20B 2.6300 . 1_545 no
O1 H20A 2.9000 . 1_545 no
O2 H18B 2.8300 . 1_545 no
O4 H16A 2.8300 . 2_485 no
O4 H20C 2.9100 . 2_585 no
O5 H16A 2.7800 . . no
O5 H2 2.54(10) . 1_455 no
O6 H19C 2.8500 . 2_676 no
O6 H18A 2.8200 . 1_645 no
O7 H18C 2.7200 . . no
O7 H1 2.81(7) . 2_576 no
O8 H17B 2.7000 . 1_655 no
O9 H20A 2.7600 . 1_645 no
O10 H18A 2.7700 . 2_576 no
C1 C2 2.940(15) . . no
C1 C3 2.945(18) . . no
C1 C4 2.838(18) . . no
C1 C5 2.778(17) . . no
C1 C20 3.264(17) . 1_545 no
C1 O3 3.251(14) . 2_575 no
C2 C3 2.906(16) . . no
C2 C5 2.880(15) . . no
C2 P1 3.230(12) . . no
C2 O9 3.304(14) . 1_455 no
C2 O10 3.252(15) . . no
C2 C1 2.940(15) . . no
C2 C9 3.562(16) . 1_455 no
C3 C10 3.448(15) . . no
C3 O10 3.350(13) . . no
C3 P1 3.340(12) . . no
C3 C4 2.999(16) . . no
C3 C1 2.945(18) . . no
C3 C2 2.906(16) . . no
C4 P1 3.340(11) . . no
C4 C1 2.838(18) . . no
C4 O3 3.263(14) . 2_575 no
C4 P3 3.343(12) . . no
C4 C16 3.594(15) . . no
C4 C3 2.999(16) . . no
C4 C5 2.929(16) . . no
C5 C16 3.378(16) . . no
C5 O8 3.376(14) . 1_455 no
C5 C1 2.778(17) . . no
C5 P1 3.182(12) . . no
C5 C4 2.929(16) . . no
C5 C2 2.880(15) . . no
C6 C8 2.828(17) . . no
C6 C7 2.906(17) . . no
C6 O8 3.315(15) . 2_676 no
C6 C9 2.906(16) . . no
C6 C10 2.870(17) . . no
C7 C6 2.906(17) . . no
C7 P2 3.156(11) . . no
C7 C8 3.009(17) . . no
C7 C10 2.932(16) . . no
C7 O8 3.289(15) . 2_676 no
C8 C9 2.863(16) . . no
C8 C7 3.009(17) . . no
C8 P2 3.216(12) . . no
C8 C6 2.828(17) . . no
C8 C19 3.415(18) . . no
C9 C6 2.906(16) . . no
C9 C10 2.912(16) . . no
C9 C8 2.863(16) . . no
C9 P2 3.312(11) . . no
C9 O2 3.320(15) . 1_655 no
C9 O3 3.196(15) . . no
C9 C2 3.562(16) . 1_655 no
C10 C9 2.912(16) . . no
C10 P2 3.341(11) . . no
C10 C3 3.448(15) . . no
C10 C6 2.870(17) . . no
C10 O3 3.292(14) . . no
C10 C7 2.932(16) . . no
C16 C4 3.594(15) . . no
C16 O4 3.349(16) . 2_485 no
C16 C5 3.378(16) . . no
C19 C8 3.415(18) . . no
C20 C1 3.264(17) . 1_565 no
C20 O1 3.001(15) . 1_565 no
C1 H20A 2.9900 . 1_545 no
C1 H20C 3.0400 . 1_545 no
C4 H16B 2.8400 . . no
C5 H16A 2.7500 . . no
C7 H18C 3.0500 . . no
C8 H19C 2.9000 . . no
C12 H20A 2.8700 . . no
C13 H1 2.87(12) . . no
C13 H20A 3.0100 . . no
C16 H17C 2.8400 . . no
C16 H20A 3.0000 . . no
C16 H20B 2.8000 . . no
C17 H16C 3.0600 . . no
C17 H1 3.03(12) . . no
C17 H16A 2.9000 . . no
C17 H18A 2.8500 . . no
C18 H17A 2.8400 . . no
C18 H19A 3.0400 . . no
C18 H19C 2.8000 . . no
C18 H18B 2.9900 . 2_586 no
C19 H2 2.58(11) . . no
C19 H20C 2.7500 . . no
C19 H18B 2.9300 . . no
C19 H18C 2.9800 . . no
C20 H16B 3.0800 . . no
C20 H16C 2.7700 . . no
C20 H19A 2.8600 . . no
H1 C13 2.87(12) . . no
H1 C17 3.03(12) . . no
H1 O7 2.81(8) . 2_576 no
H2 O5 2.54(10) . 1_655 no
H2 C19 2.58(11) . . no
H2 H19B 1.9600 . . no
H16A O5 2.7800 . . no
H16A C5 2.7500 . . no
H16A C17 2.9000 . . no
H16A O4 2.8300 . 2_485 no
H16B C4 2.8400 . . no
H16B C20 3.0800 . . no
H16C C17 3.0600 . . no
H16C C20 2.7700 . . no
H16C H17C 2.5800 . . no
H16C H20A 2.5400 . . no
H16C H20B 2.5500 . . no
H17A C18 2.8400 . . no
H17A H18A 2.2200 . . no
H17B O8 2.7000 . 1_455 no
H17C C16 2.8400 . . no
H17C H16C 2.5800 . . no
H18A O6 2.8200 . 1_465 no
H18A C17 2.8500 . . no
H18A H17A 2.2200 . . no
H18A O10 2.7700 . 2_576 no
H18B O2 2.8300 . 1_565 no
H18B C19 2.9300 . . no
H18B C18 2.9900 . 2_586 no
H18C O7 2.7200 . . no
H18C C7 3.0500 . . no
H18C C19 2.9800 . . no
H18C H19C 2.4900 . . no
H19A C18 3.0400 . . no
H19A C20 2.8600 . . no
H19A H20C 2.4100 . . no
H19B P3 2.9900 . . no
H19B H2 1.9600 . . no
H19C C8 2.9000 . . no
H19C C18 2.8000 . . no
H19C H18C 2.4900 . . no
H19C O6 2.8500 . 2_676 no
H20A O1 2.9000 . 1_565 no
H20A O9 2.7600 . 1_465 no
H20A C1 2.9900 . 1_565 no
H20A C12 2.8700 . . no
H20A C13 3.0100 . . no
H20A C16 3.0000 . . no
H20A H16C 2.5400 . . no
H20B O1 2.6300 . 1_565 no
H20B C16 2.8000 . . no
H20B H16C 2.5500 . . no
H20C C1 3.0400 . 1_565 no
H20C C19 2.7500 . . no
H20C H19A 2.4100 . . no
H20C O4 2.9100 . 2_585 no

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
#
#D H A D - H H...A D...A D - H...A symm(A)
#
P3 H2 O5 1.20(11) 2.54(10) 3.461(10) 132(8) 1_655 yes

# Loop Mechanism for Extra Tables(s)

#loop_
#_publ_manuscript_incl_extra_item
#'_geom_extra_tableA_col_1'
#'_geom_extra_tableA_col_2'
#'_geom_extra_tableA_col_3'
#'_geom_extra_table_head_A'
#'_geom_table_footnote_A'
#'_geom_extra_tableB_col_1'
#'_geom_extra_tableB_col_2'
#'_geom_extra_tableB_col_3'
#'_geom_extra_table_head_B'
#'_geom_table_footnote_B'

#
#loop_
#_geom_extra_tableA_col_1
#_geom_extra_tableA_col_2
#_geom_extra_tableA_col_3
# ? ? ?

#
#loop_
#_geom_extra_tableB_col_1
#_geom_extra_tableB_col_2
#_geom_extra_tableB_col_3
# ? ? ?

#
#_geom_table_footnote_A
#;
# ?
#;

#
#_geom_table_footnote_B
#;
# ?
#;

#
#_geom_table_footnote_A
#;
# ?
#;

#
#_geom_table_footnote_B
#;
# ?
#;

#===END