# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2007

data_global
_journal_name_full               'New J.Chem.'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'Mohamed Makha'
_publ_contact_author_address     
;
Chemistry
The University of Western Australia
35 stirling Hwy
Crawely
Nedlans
Perth
WA
6009
AUSTRALIA
;

_publ_contact_author_email       MMAKHA@CHEM.UWA.EDU.AU

_publ_section_title              
;
Nanoporous material based on heteroleptic bilayers
built up from bis-phosphonium and p-sulfonato-calix[4]arene ions
;
loop_
_publ_author_name
'Mohamed Makha'
'Yatimah Alias'
'Colin Raston'
'Alexander N. Sobolev'

# Attachment 'Compound3.CIF'

data_compound-3
_database_code_depnum_ccdc_archive 'CCDC 642644'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'6(C28 H20 O16 S4), 7(C44 H38 P2), 2.3333Yb, 53(H2 O)'
_chemical_formula_sum            'C476 H492 O149 P14 S24 Yb2.33'
_chemical_formula_weight         10203.47

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.256(5)
_cell_length_b                   23.536(6)
_cell_length_c                   31.090(8)
_cell_angle_alpha                83.291(4)
_cell_angle_beta                 71.885(4)
_cell_angle_gamma                78.756(4)
_cell_volume                     14473(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    1005
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      24.9

_exptl_crystal_description       plate
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5297
_exptl_absorpt_coefficient_mu    0.574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7624
_exptl_absorpt_correction_T_max  0.9449
_exptl_absorpt_process_details   'SADABS (Bruker, 1997)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      153(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            90884
_diffrn_reflns_av_R_equivalents  0.1425
_diffrn_reflns_av_sigmaI/netI    0.3554
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.00
_reflns_number_total             47780
_reflns_number_gt                14495
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL, v. 5.1'
_computing_structure_refinement  'Bruker SHELXTL, v. 5.1'
_computing_molecular_graphics    'Bruker SHELXTL, v. 5.1'
_computing_publication_material  'Bruker SHELXTL, v. 5.1'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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.
During structure refinement some fragments of the molecules were constrained
to their idealized geometries to keep integrity of the structure. Non-hydrogen
atoms of non-disordered parts of molecules were refined anisotropically and
restrained with effective standard deviations so that their Uij components
approximate to isotropic behavior. The positions of hydrogen atoms were
generated geometrically there it was possible and refined in constrain with
bonded atoms.
;

_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^)+(0.1500P)^2^+210.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0029(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         47780
_refine_ls_number_parameters     2449
_refine_ls_number_restraints     2424
_refine_ls_R_factor_all          0.4015
_refine_ls_R_factor_gt           0.2119
_refine_ls_wR_factor_ref         0.5533
_refine_ls_wR_factor_gt          0.4676
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Yb1 Yb 0.99119(12) 0.18750(9) -0.12435(7) 0.0730(7) Uani 0.50 1 d PU A 1
O01W O 0.9475(15) 0.1085(14) -0.0792(11) 0.090(9) Uiso 0.50 1 d P A 1
O02W O 0.9912(13) 0.2089(11) -0.0565(9) 0.067(7) Uiso 0.50 1 d P A 1
O03W O 1.0771(15) 0.1136(13) -0.1177(10) 0.086(9) Uiso 0.50 1 d P A 1
O04W O 0.9535(17) 0.2747(15) -0.1609(12) 0.108(11) Uiso 0.50 1 d P A 1
O05W O 1.0823(17) 0.2383(15) -0.1374(12) 0.107(11) Uiso 0.50 1 d P A 1
O06W O 1.065(2) 0.1811(19) -0.1969(15) 0.147(15) Uiso 0.50 1 d P A 1
O07W O 0.8598(18) 0.2115(15) -0.0755(12) 0.103(11) Uiso 0.50 1 d P A 1
Yb2 Yb 0.8939(6) 0.2591(5) -0.1014(4) 0.117(4) Uani 0.17 1 d PU B 2
O08W O 0.9290(16) 0.1985(14) -0.1414(11) 0.094(10) Uiso 0.50 1 d P B 2
O09W O 0.8408(14) 0.2999(12) -0.0297(10) 0.078(8) Uiso 0.50 1 d P B 2
O10W O 0.8248(17) 0.2929(15) -0.1649(12) 0.107(11) Uiso 0.50 1 d P B 2
Yb3 Yb 0.9245(5) 0.2373(5) -0.0967(4) 0.098(3) Uani 0.17 1 d PU C 3
Yb4 Yb 0.0383(4) -0.1794(3) 0.5373(3) 0.109(3) Uani 0.17 1 d PU D 3
Yb5 Yb 0.9268(13) 0.2109(11) -0.0669(10) 0.149(9) Uani 0.08 1 d PU C 3
Yb7 Yb 0.9604(8) 0.0332(7) 0.3496(6) 0.091(4) Uani 0.08 1 d PU E 3
O11W O 0.9190(12) 0.1655(10) 0.0229(8) 0.054(6) Uiso 0.50 1 d P C 3
O1A O 0.6103(6) 0.5311(6) 0.1924(5) 0.081(4) Uani 1 1 d DU . .
H1A H 0.6156 0.4955 0.1888 0.121 Uiso 1 1 calc R . .
C11A C 0.6579(6) 0.5552(5) 0.1598(4) 0.061(5) Uani 1 1 d GDU . .
C12A C 0.6851(6) 0.5358(5) 0.1168(4) 0.058(5) Uani 1 1 d GU . .
C13A C 0.7323(5) 0.5633(5) 0.0850(3) 0.061(5) Uani 1 1 d GU . .
H13A H 0.7511 0.5499 0.0553 0.073 Uiso 1 1 calc R . .
C14A C 0.7523(5) 0.6103(4) 0.0963(3) 0.050(5) Uani 1 1 d GDU . .
C15A C 0.7250(6) 0.6297(4) 0.1393(4) 0.060(5) Uani 1 1 d GU . .
H15A H 0.7388 0.6622 0.1471 0.072 Uiso 1 1 calc R . .
C16A C 0.6778(6) 0.6022(5) 0.1711(4) 0.059(5) Uani 1 1 d GU . .
S1A S 0.8129(3) 0.6463(2) 0.05618(18) 0.0693(16) Uani 1 1 d DU . .
O11A O 0.8198(5) 0.6261(5) 0.0123(3) 0.075(4) Uani 1 1 d DU . .
O12A O 0.7862(5) 0.7082(3) 0.0588(4) 0.074(4) Uani 1 1 d DU . .
O13A O 0.8742(4) 0.6308(5) 0.0691(4) 0.074(4) Uani 1 1 d DU . .
C1A C 0.6646(11) 0.4821(9) 0.1019(8) 0.077(6) Uani 1 1 d U . .
H1AA H 0.6775 0.4831 0.0684 0.092 Uiso 1 1 calc R . .
H1AB H 0.6153 0.4843 0.1137 0.092 Uiso 1 1 calc R . .
O2A O 0.6092(7) 0.4251(6) 0.1862(5) 0.091(5) Uani 1 1 d DU . .
H2A H 0.6063 0.4177 0.2138 0.137 Uiso 1 1 calc R . .
C21A C 0.6681(6) 0.3970(6) 0.1607(4) 0.061(5) Uani 1 1 d GDU . .
C22A C 0.6984(6) 0.3451(5) 0.1761(4) 0.062(5) Uani 1 1 d GU . .
C23A C 0.7607(5) 0.3195(4) 0.1510(4) 0.062(5) Uani 1 1 d GU . .
H23A H 0.7816 0.2836 0.1616 0.074 Uiso 1 1 calc R . .
C24A C 0.7927(4) 0.3459(5) 0.1105(4) 0.065(6) Uani 1 1 d GDU . .
C25A C 0.7625(5) 0.3978(5) 0.0952(3) 0.057(5) Uani 1 1 d GU . .
H25A H 0.7847 0.4160 0.0671 0.068 Uiso 1 1 calc R . .
C26A C 0.7002(6) 0.4234(5) 0.1203(4) 0.065(6) Uani 1 1 d GU . .
S2A S 0.8718(3) 0.3105(2) 0.0788(2) 0.0745(17) Uani 1 1 d DU . .
O21A O 0.8865(6) 0.3395(4) 0.0338(3) 0.077(4) Uani 1 1 d DU . .
O22A O 0.9195(5) 0.3155(5) 0.1023(4) 0.098(5) Uani 1 1 d DU . .
O23A O 0.8648(6) 0.2503(3) 0.0776(4) 0.091(5) Uani 1 1 d DU . .
C2A C 0.6649(12) 0.3165(11) 0.2219(8) 0.090(7) Uani 1 1 d U . .
H2AA H 0.6731 0.2739 0.2196 0.108 Uiso 1 1 calc R . .
H2AB H 0.6158 0.3301 0.2302 0.108 Uiso 1 1 calc R . .
O3A O 0.6173(7) 0.4193(6) 0.2698(5) 0.083(4) Uani 1 1 d DU . .
H3A H 0.6203 0.4534 0.2731 0.124 Uiso 1 1 calc R . .
C31A C 0.6679(7) 0.3822(6) 0.2803(5) 0.072(6) Uani 1 1 d GDU . .
C32A C 0.6934(7) 0.3955(6) 0.3124(5) 0.075(6) Uani 1 1 d GU . .
C33A C 0.7437(6) 0.3576(6) 0.3240(4) 0.080(7) Uani 1 1 d GU . .
H33A H 0.7615 0.3669 0.3464 0.096 Uiso 1 1 calc R . .
C34A C 0.7687(5) 0.3064(5) 0.3034(4) 0.074(6) Uani 1 1 d GDU . .
C35A C 0.7432(7) 0.2931(5) 0.2713(5) 0.083(7) Uani 1 1 d GU . .
H35A H 0.7606 0.2574 0.2571 0.100 Uiso 1 1 calc R . .
C36A C 0.6929(7) 0.3310(6) 0.2598(5) 0.087(7) Uani 1 1 d GU . .
S3A S 0.8399(4) 0.2611(3) 0.3126(2) 0.108(2) Uani 1 1 d DU . .
O31A O 0.8421(7) 0.2724(7) 0.3571(4) 0.136(7) Uani 1 1 d DU . .
O32A O 0.8310(8) 0.2017(4) 0.3110(6) 0.163(9) Uani 1 1 d DU . .
O33A O 0.8978(5) 0.2762(6) 0.2767(4) 0.107(6) Uani 1 1 d DU . .
C3A C 0.6648(13) 0.4523(11) 0.3367(9) 0.100(8) Uani 1 1 d U . .
H3AA H 0.6764 0.4492 0.3655 0.120 Uiso 1 1 calc R . .
H3AB H 0.6152 0.4601 0.3439 0.120 Uiso 1 1 calc R . .
O4A O 0.5975(7) 0.5348(7) 0.2824(5) 0.092(5) Uani 1 1 d DU . .
H4A H 0.5923 0.5386 0.2565 0.139 Uiso 1 1 calc R . .
C41A C 0.6607(6) 0.5408(6) 0.2790(5) 0.061(5) Uani 1 1 d GDU . .
C42A C 0.6896(6) 0.5839(5) 0.2505(4) 0.065(6) Uani 1 1 d GU . .
C43A C 0.7541(6) 0.5898(5) 0.2470(4) 0.060(5) Uani 1 1 d GU . .
H43A H 0.7741 0.6195 0.2273 0.071 Uiso 1 1 calc R . .
C44A C 0.7895(4) 0.5526(5) 0.2720(4) 0.070(6) Uani 1 1 d GDU . .
C45A C 0.7605(6) 0.5096(5) 0.3005(4) 0.076(6) Uani 1 1 d GU . .
H45A H 0.7851 0.4839 0.3178 0.091 Uiso 1 1 calc R . .
C46A C 0.6961(6) 0.5037(6) 0.3040(4) 0.074(6) Uani 1 1 d GU . .
S4A S 0.8731(3) 0.5577(3) 0.2669(2) 0.0875(19) Uani 1 1 d DU . .
O41A O 0.8944(6) 0.5988(5) 0.2289(4) 0.110(6) Uani 1 1 d DU . .
O42A O 0.8736(7) 0.5766(6) 0.3094(4) 0.119(6) Uani 1 1 d DU . .
O43A O 0.9122(6) 0.4996(4) 0.2579(5) 0.120(6) Uani 1 1 d DU . .
C4A C 0.6549(11) 0.6204(9) 0.2208(7) 0.075(6) Uani 1 1 d U . .
H4AA H 0.6618 0.6609 0.2205 0.090 Uiso 1 1 calc R . .
H4AB H 0.6061 0.6199 0.2336 0.090 Uiso 1 1 calc R . .
O1B O 0.5476(6) 0.2008(5) -0.0735(4) 0.057(3) Uani 1 1 d DU . .
H1B H 0.5561 0.1872 -0.0989 0.086 Uiso 1 1 calc R . .
C11B C 0.5885(6) 0.2382(5) -0.0764(4) 0.050(5) Uani 1 1 d GDU . .
C12B C 0.6095(6) 0.2733(5) -0.1154(4) 0.051(5) Uani 1 1 d GU . .
C13B C 0.6480(6) 0.3148(4) -0.1159(3) 0.056(5) Uani 1 1 d GU . .
H13B H 0.6624 0.3389 -0.1426 0.067 Uiso 1 1 calc R . .
C14B C 0.6654(5) 0.3212(4) -0.0775(4) 0.057(5) Uani 1 1 d GDU . .
C15B C 0.6443(6) 0.2861(5) -0.0386(3) 0.054(5) Uani 1 1 d GU . .
H15B H 0.6563 0.2904 -0.0123 0.065 Uiso 1 1 calc R . .
C16B C 0.6059(6) 0.2446(5) -0.0381(4) 0.047(5) Uani 1 1 d GU . .
S1B S 0.7051(3) 0.3795(2) -0.07694(19) 0.0752(17) Uani 1 1 d DU . .
O11B O 0.7287(6) 0.3697(5) -0.0379(3) 0.083(4) Uani 1 1 d DU . .
O12B O 0.7582(5) 0.3804(6) -0.1183(4) 0.104(5) Uani 1 1 d DU . .
O13B O 0.6556(6) 0.4312(4) -0.0741(4) 0.108(6) Uani 1 1 d DU . .
C1B C 0.5945(10) 0.2643(8) -0.1600(6) 0.060(5) Uani 1 1 d U . .
H1BA H 0.5465 0.2611 -0.1527 0.072 Uiso 1 1 calc R . .
H1BB H 0.6022 0.2991 -0.1809 0.072 Uiso 1 1 calc R . .
O2B O 0.5561(6) 0.1547(6) -0.1435(4) 0.070(4) Uani 1 1 d DU . .
H2B H 0.5578 0.1203 -0.1325 0.105 Uiso 1 1 calc R . .
C21B C 0.6132(6) 0.1599(6) -0.1755(4) 0.055(5) Uani 1 1 d GDU . .
C22B C 0.6492(7) 0.1130(5) -0.1993(5) 0.072(6) Uani 1 1 d GU . .
C23B C 0.7087(6) 0.1175(5) -0.2317(4) 0.081(7) Uani 1 1 d GU . .
H23B H 0.7338 0.0848 -0.2482 0.097 Uiso 1 1 calc R . .
C24B C 0.7321(5) 0.1689(6) -0.2404(4) 0.073(6) Uani 1 1 d GDU . .
C25B C 0.6960(6) 0.2158(5) -0.2167(4) 0.071(6) Uani 1 1 d GU . .
H25B H 0.7123 0.2517 -0.2228 0.085 Uiso 1 1 calc R . .
C26B C 0.6366(6) 0.2114(5) -0.1843(4) 0.067(6) Uani 1 1 d GU . .
S2B S 0.8085(4) 0.1728(3) -0.2811(3) 0.120(3) Uani 1 1 d DU . .
O21B O 0.8146(8) 0.2331(5) -0.2912(6) 0.161(9) Uiso 1 1 d D . .
O22B O 0.8607(6) 0.1420(8) -0.2636(6) 0.199(11) Uiso 1 1 d D . .
O23B O 0.8079(8) 0.1476(7) -0.3209(4) 0.150(8) Uiso 1 1 d D . .
C2B C 0.6229(11) 0.0545(9) -0.1906(8) 0.076(6) Uani 1 1 d U . .
H2BA H 0.5732 0.0626 -0.1822 0.091 Uiso 1 1 calc R . .
H2BB H 0.6394 0.0342 -0.2192 0.091 Uiso 1 1 calc R . .
O3B O 0.5574(6) 0.0620(5) -0.0944(5) 0.071(4) Uani 1 1 d DU . .
H3B H 0.5560 0.0734 -0.0695 0.107 Uiso 1 1 calc R . .
C31B C 0.6114(6) 0.0216(5) -0.1080(5) 0.063(6) Uani 1 1 d GDU . .
C32B C 0.6331(6) -0.0147(6) -0.0755(4) 0.062(6) Uani 1 1 d GU . .
C33B C 0.6873(6) -0.0587(5) -0.0883(4) 0.079(7) Uani 1 1 d GU . .
H33B H 0.7023 -0.0836 -0.0659 0.095 Uiso 1 1 calc R . .
C34B C 0.7196(6) -0.0664(5) -0.1336(5) 0.071(6) Uani 1 1 d GDU . .
C35B C 0.6979(6) -0.0301(6) -0.1662(4) 0.078(7) Uani 1 1 d GU . .
H35B H 0.7202 -0.0354 -0.1974 0.093 Uiso 1 1 calc R . .
C36B C 0.6437(7) 0.0139(6) -0.1534(4) 0.077(7) Uani 1 1 d GU . .
S3B S 0.7854(4) -0.1244(3) -0.1490(2) 0.103(2) Uani 1 1 d DU . .
O31B O 0.7894(10) -0.1393(8) -0.1931(5) 0.216(12) Uiso 1 1 d D . .
O32B O 0.8456(6) -0.1061(8) -0.1487(8) 0.240(14) Uiso 1 1 d D . .
O33B O 0.7701(10) -0.1717(6) -0.1161(6) 0.247(15) Uiso 1 1 d D . .
C3B C 0.6023(10) -0.0038(8) -0.0266(6) 0.062(5) Uani 1 1 d U . .
H3BA H 0.6112 -0.0399 -0.0080 0.074 Uiso 1 1 calc R . .
H3BB H 0.5530 0.0076 -0.0200 0.074 Uiso 1 1 calc R . .
O4B O 0.5311(6) 0.1084(6) -0.0092(4) 0.069(4) Uani 1 1 d DU . .
H4B H 0.5235 0.1384 -0.0255 0.103 Uiso 1 1 calc R . .
C41B C 0.5947(5) 0.1000(5) -0.0088(4) 0.051(5) Uani 1 1 d GDU . .
C42B C 0.6225(5) 0.1440(4) 0.0002(4) 0.051(5) Uani 1 1 d GU . .
C43B C 0.6868(5) 0.1325(4) 0.0042(4) 0.053(5) Uani 1 1 d GU . .
H43B H 0.7058 0.1628 0.0105 0.064 Uiso 1 1 calc R . .
C44B C 0.7233(4) 0.0770(4) -0.0008(4) 0.050(5) Uani 1 1 d GDU . .
C45B C 0.6956(5) 0.0330(4) -0.0098(4) 0.056(5) Uani 1 1 d GU . .
H45B H 0.7207 -0.0052 -0.0133 0.067 Uiso 1 1 calc R . .
C46B C 0.6313(5) 0.0445(5) -0.0139(4) 0.054(5) Uani 1 1 d GU . .
S4B S 0.8013(3) 0.0606(2) 0.00875(18) 0.0704(16) Uani 1 1 d DU . .
O41B O 0.8286(6) 0.1138(5) 0.0007(5) 0.116(6) Uani 1 1 d DU . .
O42B O 0.7921(6) 0.0393(5) 0.0549(3) 0.095(5) Uani 1 1 d DU . .
O43B O 0.8431(6) 0.0187(5) -0.0220(4) 0.123(6) Uani 1 1 d DU . .
C4B C 0.5844(10) 0.2061(8) 0.0039(7) 0.064(6) Uani 1 1 d U . .
H4BA H 0.5359 0.2053 0.0108 0.077 Uiso 1 1 calc R . .
H4BB H 0.5909 0.2231 0.0296 0.077 Uiso 1 1 calc R . .
O1C O 0.4313(7) 0.2115(5) 0.4446(5) 0.080(4) Uani 1 1 d DU . .
H1C H 0.4298 0.1854 0.4657 0.120 Uiso 1 1 calc R . .
C11C C 0.3886(7) 0.2585(6) 0.4602(5) 0.076(6) Uani 1 1 d GDU . .
C12C C 0.3726(7) 0.2729(6) 0.5052(5) 0.087(7) Uani 1 1 d GU . .
C13C C 0.3323(7) 0.3260(6) 0.5190(4) 0.076(6) Uani 1 1 d GU . .
H13C H 0.3214 0.3357 0.5496 0.091 Uiso 1 1 calc R . .
C14C C 0.3081(6) 0.3647(4) 0.4878(4) 0.084(7) Uani 1 1 d GDU . .
C15C C 0.3242(7) 0.3503(5) 0.4428(4) 0.067(6) Uani 1 1 d GU . .
H15C H 0.3078 0.3766 0.4216 0.081 Uiso 1 1 calc R . .
C16C C 0.3644(7) 0.2973(6) 0.4290(4) 0.071(6) Uani 1 1 d GU . .
S1C S 0.2729(3) 0.4351(3) 0.5032(2) 0.092(2) Uani 1 1 d DU . .
O11C O 0.2417(8) 0.4318(7) 0.5498(4) 0.200(11) Uiso 1 1 d D . .
O12C O 0.3256(6) 0.4665(5) 0.4923(5) 0.110(6) Uiso 1 1 d D . .
O13C O 0.2275(6) 0.4568(6) 0.4793(5) 0.115(6) Uiso 1 1 d D . .
C1C C 0.3990(12) 0.2282(10) 0.5365(8) 0.088(7) Uani 1 1 d U . .
H1CA H 0.3958 0.2462 0.5645 0.105 Uiso 1 1 calc R . .
H1CB H 0.4469 0.2132 0.5217 0.105 Uiso 1 1 calc R . .
O2C O 0.4505(7) 0.1148(7) 0.5041(5) 0.102(5) Uani 1 1 d DU . .
H2C H 0.4525 0.0973 0.4815 0.153 Uiso 1 1 calc R . .
C21C C 0.3877(7) 0.1239(7) 0.5307(5) 0.078(7) Uani 1 1 d GDU . .
C22C C 0.3525(7) 0.0780(6) 0.5424(5) 0.081(7) Uani 1 1 d GU . .
C23C C 0.2881(7) 0.0853(6) 0.5723(5) 0.089(7) Uani 1 1 d GU . .
H23C H 0.2640 0.0537 0.5804 0.106 Uiso 1 1 calc R . .
C24C C 0.2590(5) 0.1385(6) 0.5905(4) 0.078(7) Uani 1 1 d GDU . .
C25C C 0.2943(7) 0.1845(6) 0.5787(5) 0.075(6) Uani 1 1 d GU . .
H25C H 0.2743 0.2211 0.5911 0.089 Uiso 1 1 calc R . .
C26C C 0.3586(7) 0.1772(6) 0.5488(5) 0.089(7) Uani 1 1 d GU . .
S2C S 0.1811(4) 0.1509(4) 0.6304(3) 0.136(3) Uani 1 1 d DU . .
O21C O 0.1654(10) 0.2112(6) 0.6354(7) 0.281(18) Uiso 1 1 d D . .
O22C O 0.1350(7) 0.1331(9) 0.6140(6) 0.170(9) Uiso 1 1 d D . .
O23C O 0.1862(9) 0.1214(9) 0.6707(4) 0.203(11) Uiso 1 1 d D . .
C2C C 0.3805(13) 0.0214(11) 0.5214(8) 0.093(8) Uani 1 1 d U . .
H2CA H 0.3717 -0.0106 0.5450 0.112 Uiso 1 1 calc R . .
H2CB H 0.4297 0.0183 0.5080 0.112 Uiso 1 1 calc R . .
O3C O 0.4215(7) 0.0714(6) 0.4346(5) 0.088(5) Uani 1 1 d DU . .
H3C H 0.4179 0.1004 0.4165 0.132 Uiso 1 1 calc R . .
C31C C 0.3695(7) 0.0447(7) 0.4424(6) 0.078(7) Uani 1 1 d GDU . .
C32C C 0.3375(8) 0.0435(7) 0.4100(5) 0.096(8) Uani 1 1 d GU . .
C33C C 0.2847(8) 0.0131(7) 0.4195(6) 0.120(10) Uani 1 1 d GU . .
H33C H 0.2628 0.0123 0.3973 0.144 Uiso 1 1 calc R . .
C34C C 0.2639(7) -0.0161(6) 0.4614(6) 0.112(9) Uani 1 1 d GDU . .
C35C C 0.2959(8) -0.0149(7) 0.4938(5) 0.111(9) Uani 1 1 d GU . .
H35C H 0.2816 -0.0349 0.5226 0.133 Uiso 1 1 calc R . .
C36C C 0.3486(8) 0.0155(7) 0.4843(5) 0.086(7) Uani 1 1 d GU . .
S3C S 0.2080(5) -0.0641(5) 0.4707(4) 0.189(5) Uani 1 1 d DU . .
O31C O 0.2062(11) -0.0942(9) 0.5123(6) 0.225(13) Uiso 1 1 d D . .
O32C O 0.1461(7) -0.0316(9) 0.4710(8) 0.226(13) Uiso 1 1 d D . .
O33C O 0.2325(11) -0.1016(8) 0.4355(6) 0.223(13) Uiso 1 1 d D . .
C3C C 0.3575(12) 0.0721(10) 0.3643(8) 0.089(7) Uani 1 1 d U . .
H3CA H 0.3407 0.0540 0.3438 0.107 Uiso 1 1 calc R . .
H3CB H 0.4072 0.0659 0.3526 0.107 Uiso 1 1 calc R . .
O4C O 0.4198(7) 0.1607(6) 0.3832(5) 0.079(4) Uani 1 1 d DU . .
H4C H 0.4245 0.1827 0.4010 0.119 Uiso 1 1 calc R . .
C41C C 0.3633(6) 0.1805(6) 0.3731(5) 0.073(6) Uani 1 1 d GDU . .
C42C C 0.3373(7) 0.2396(6) 0.3723(5) 0.065(6) Uani 1 1 d GU . .
C43C C 0.2769(7) 0.2592(5) 0.3623(5) 0.089(7) Uani 1 1 d GU . .
H43C H 0.2591 0.2994 0.3618 0.107 Uiso 1 1 calc R . .
C44C C 0.2425(6) 0.2196(7) 0.3531(5) 0.091(7) Uani 1 1 d GDU . .
C45C C 0.2685(7) 0.1605(7) 0.3539(5) 0.107(9) Uani 1 1 d GU . .
H45C H 0.2451 0.1336 0.3476 0.128 Uiso 1 1 calc R . .
C46C C 0.3289(7) 0.1410(6) 0.3638(5) 0.084(7) Uani 1 1 d GU . .
S4C S 0.1725(4) 0.2457(4) 0.3350(3) 0.135(3) Uani 1 1 d DU . .
O41C O 0.1392(9) 0.1998(7) 0.3375(8) 0.229(13) Uiso 1 1 d D . .
O42C O 0.1327(9) 0.2891(8) 0.3632(7) 0.229(13) Uiso 1 1 d D . .
O43C O 0.1952(10) 0.2683(9) 0.2904(5) 0.227(13) Uiso 1 1 d D . .
C4C C 0.3758(11) 0.2831(9) 0.3789(7) 0.067(6) Uani 1 1 d U . .
H4CA H 0.3642 0.3197 0.3618 0.080 Uiso 1 1 calc R . .
H4CB H 0.4243 0.2687 0.3654 0.080 Uiso 1 1 calc R . .
P11 P 1.0216(3) 0.4227(2) 0.11852(18) 0.0560(14) Uani 1 1 d DU . .
C11 C 1.0381(10) 0.4039(8) 0.0620(4) 0.055(5) Uani 1 1 d DU . .
H112 H 1.0868 0.3894 0.0497 0.066 Uiso 1 1 calc R . .
H113 H 1.0141 0.3716 0.0625 0.066 Uiso 1 1 calc R . .
C101 C 1.0173(8) 0.4541(7) 0.0295(6) 0.060(5) Uani 1 1 d DU . .
C102 C 1.0653(8) 0.4888(8) 0.0052(6) 0.059(5) Uani 1 1 d DU . .
H102 H 1.1092 0.4813 0.0085 0.071 Uiso 1 1 calc R . .
C106 C 0.9529(7) 0.4652(8) 0.0240(6) 0.059(5) Uani 1 1 d DU . .
H106 H 0.9210 0.4412 0.0403 0.071 Uiso 1 1 calc R . .
C111 C 0.9329(5) 0.4353(5) 0.1472(4) 0.056(5) Uani 1 1 d GDU . .
C112 C 0.8927(6) 0.4817(5) 0.1342(4) 0.053(5) Uani 1 1 d GU . .
H114 H 0.9112 0.5074 0.1097 0.064 Uiso 1 1 calc R . .
C113 C 0.8260(6) 0.4915(5) 0.1563(4) 0.066(6) Uani 1 1 d GU . .
H115 H 0.7978 0.5241 0.1472 0.079 Uiso 1 1 calc R . .
C114 C 0.7996(6) 0.4548(6) 0.1914(4) 0.060(5) Uani 1 1 d GU . .
H116 H 0.7529 0.4617 0.2069 0.072 Uiso 1 1 calc R . .
C115 C 0.8398(6) 0.4084(5) 0.2043(4) 0.064(6) Uani 1 1 d GU . .
H11F H 0.8213 0.3827 0.2289 0.077 Uiso 1 1 calc R . .
C116 C 0.9065(6) 0.3986(5) 0.1823(4) 0.066(6) Uani 1 1 d GU . .
H11G H 0.9347 0.3660 0.1914 0.079 Uiso 1 1 calc R . .
C121 C 1.0588(7) 0.3637(6) 0.1495(5) 0.068(6) Uani 1 1 d GDU . .
C122 C 1.0666(7) 0.3077(7) 0.1386(5) 0.080(7) Uani 1 1 d GU . .
H122 H 1.0556 0.2998 0.1128 0.096 Uiso 1 1 calc R . .
C123 C 1.0902(8) 0.2632(7) 0.1648(6) 0.100(8) Uani 1 1 d GU . .
H123 H 1.0956 0.2243 0.1572 0.120 Uiso 1 1 calc R . .
C124 C 1.1060(8) 0.2747(7) 0.2018(6) 0.103(8) Uani 1 1 d GU . .
H124 H 1.1224 0.2437 0.2200 0.124 Uiso 1 1 calc R . .
C125 C 1.0982(8) 0.3306(7) 0.2127(5) 0.117(10) Uani 1 1 d GU . .
H125 H 1.1092 0.3386 0.2385 0.140 Uiso 1 1 calc R . .
C126 C 1.0746(7) 0.3751(5) 0.1865(5) 0.077(7) Uani 1 1 d GU . .
H126 H 1.0692 0.4141 0.1941 0.093 Uiso 1 1 calc R . .
C131 C 1.0596(8) 0.4843(6) 0.1183(6) 0.073(6) Uiso 1 1 d GD . .
C132 C 1.1266(8) 0.4831(6) 0.0937(5) 0.063(6) Uiso 1 1 d G . .
H132 H 1.1520 0.4492 0.0789 0.076 Uiso 1 1 calc R . .
C133 C 1.1565(9) 0.5314(8) 0.0908(6) 0.095(8) Uiso 1 1 d G . .
H133 H 1.2023 0.5306 0.0739 0.115 Uiso 1 1 calc R . .
C134 C 1.1194(12) 0.5808(9) 0.1124(8) 0.198(18) Uiso 1 1 d G . .
H134 H 1.1398 0.6139 0.1104 0.238 Uiso 1 1 calc R . .
C135 C 1.0524(11) 0.5820(10) 0.1370(8) 0.24(2) Uiso 1 1 d G . .
H135 H 1.0270 0.6159 0.1518 0.287 Uiso 1 1 calc R . .
C136 C 1.0225(9) 0.5337(9) 0.1399(7) 0.140(12) Uiso 1 1 d G . .
H136 H 0.9766 0.5345 0.1568 0.168 Uiso 1 1 calc R . .
P21 P 0.3437(2) 0.25117(17) 0.02370(15) 0.0462(13) Uani 1 1 d DU . .
C21 C 0.2639(6) 0.2939(7) 0.0467(6) 0.047(5) Uani 1 1 d DU . .
H21A H 0.2453 0.3112 0.0217 0.056 Uiso 1 1 calc R . .
H21B H 0.2330 0.2686 0.0665 0.056 Uiso 1 1 calc R . .
P22 P 0.3788(2) 0.45701(17) 0.16230(15) 0.0447(12) Uani 1 1 d DU . .
C22 C 0.2988(6) 0.4674(7) 0.1529(6) 0.041(4) Uani 1 1 d DU . .
H22A H 0.2645 0.4667 0.1829 0.049 Uiso 1 1 calc R . .
H22B H 0.2910 0.5068 0.1385 0.049 Uiso 1 1 calc R . .
C201 C 0.2679(6) 0.3428(5) 0.0745(4) 0.041(4) Uani 1 1 d GU . .
C202 C 0.2989(6) 0.3889(5) 0.0526(3) 0.049(5) Uani 1 1 d GU . .
H202 H 0.3142 0.3923 0.0204 0.058 Uiso 1 1 calc R . .
C203 C 0.3078(5) 0.4299(4) 0.0774(4) 0.043(4) Uani 1 1 d GU . .
H203 H 0.3291 0.4616 0.0624 0.051 Uiso 1 1 calc R . .
C204 C 0.2856(6) 0.4249(4) 0.1241(4) 0.037(4) Uani 1 1 d GU . .
C205 C 0.2545(6) 0.3788(5) 0.1460(3) 0.050(5) Uani 1 1 d GU . .
H205 H 0.2393 0.3754 0.1782 0.060 Uiso 1 1 calc R . .
C206 C 0.2457(6) 0.3378(4) 0.1212(4) 0.045(4) Uani 1 1 d GU . .
H206 H 0.2243 0.3060 0.1362 0.054 Uiso 1 1 calc R . .
C211 C 0.3341(6) 0.1926(4) -0.0045(4) 0.044(4) Uani 1 1 d GDU . .
C212 C 0.2721(6) 0.1772(5) 0.0034(4) 0.065(6) Uani 1 1 d GU . .
H212 H 0.2343 0.1957 0.0257 0.078 Uiso 1 1 calc R . .
C213 C 0.2648(6) 0.1351(6) -0.0210(4) 0.070(6) Uani 1 1 d GU . .
H213 H 0.2220 0.1245 -0.0156 0.084 Uiso 1 1 calc R . .
C214 C 0.3195(7) 0.1084(5) -0.0533(4) 0.068(6) Uani 1 1 d GU . .
H214 H 0.3145 0.0793 -0.0702 0.081 Uiso 1 1 calc R . .
C215 C 0.3815(6) 0.1238(5) -0.0612(4) 0.063(6) Uani 1 1 d GU . .
H215 H 0.4193 0.1054 -0.0835 0.076 Uiso 1 1 calc R . .
C216 C 0.3888(5) 0.1659(5) -0.0368(4) 0.050(5) Uani 1 1 d GU . .
H216 H 0.4316 0.1766 -0.0422 0.060 Uiso 1 1 calc R . .
C221 C 0.3936(5) 0.2951(4) -0.0195(3) 0.036(4) Uani 1 1 d GDU . .
C222 C 0.3792(5) 0.3061(5) -0.0603(4) 0.052(5) Uani 1 1 d GU . .
H222 H 0.3440 0.2905 -0.0649 0.062 Uiso 1 1 calc R . .
C223 C 0.4160(6) 0.3400(5) -0.0945(4) 0.050(5) Uani 1 1 d GU . .
H223 H 0.4061 0.3476 -0.1226 0.060 Uiso 1 1 calc R . .
C224 C 0.4671(6) 0.3627(5) -0.0878(4) 0.051(5) Uani 1 1 d GU . .
H224 H 0.4924 0.3861 -0.1114 0.061 Uiso 1 1 calc R . .
C225 C 0.4815(6) 0.3517(5) -0.0470(4) 0.046(5) Uani 1 1 d GU . .
H225 H 0.5167 0.3673 -0.0425 0.055 Uiso 1 1 calc R . .
C226 C 0.4447(6) 0.3178(4) -0.0129(3) 0.048(5) Uani 1 1 d GU . .
H226 H 0.4546 0.3102 0.0152 0.057 Uiso 1 1 calc R . .
C231 C 0.3825(6) 0.2236(5) 0.0672(3) 0.047(5) Uani 1 1 d GDU . .
C232 C 0.3933(6) 0.2600(4) 0.0952(4) 0.055(5) Uani 1 1 d GU . .
H232 H 0.3821 0.3009 0.0905 0.067 Uiso 1 1 calc R . .
C233 C 0.4204(6) 0.2369(5) 0.1298(4) 0.058(5) Uani 1 1 d GU . .
H233 H 0.4278 0.2619 0.1490 0.069 Uiso 1 1 calc R . .
C234 C 0.4367(7) 0.1774(6) 0.1365(4) 0.067(6) Uani 1 1 d GU . .
H234 H 0.4553 0.1615 0.1603 0.081 Uiso 1 1 calc R . .
C235 C 0.4259(7) 0.1409(5) 0.1086(4) 0.080(7) Uani 1 1 d GU . .
H235 H 0.4371 0.1001 0.1133 0.096 Uiso 1 1 calc R . .
C236 C 0.3988(6) 0.1641(5) 0.0740(4) 0.064(6) Uani 1 1 d GU . .
H236 H 0.3914 0.1391 0.0548 0.077 Uiso 1 1 calc R . .
C241 C 0.3834(6) 0.5174(4) 0.1909(4) 0.041(4) Uani 1 1 d GDU . .
C242 C 0.3251(5) 0.5518(5) 0.2135(4) 0.051(5) Uani 1 1 d GU . .
H242 H 0.2832 0.5459 0.2115 0.061 Uiso 1 1 calc R . .
C243 C 0.3273(5) 0.5947(5) 0.2391(4) 0.059(5) Uani 1 1 d GU . .
H243 H 0.2870 0.6185 0.2548 0.071 Uiso 1 1 calc R . .
C244 C 0.3879(6) 0.6033(5) 0.2421(4) 0.049(5) Uani 1 1 d GU . .
H244 H 0.3895 0.6330 0.2598 0.059 Uiso 1 1 calc R . .
C245 C 0.4463(5) 0.5689(5) 0.2194(4) 0.045(4) Uani 1 1 d GU . .
H245 H 0.4882 0.5749 0.2215 0.054 Uiso 1 1 calc R . .
C246 C 0.4440(5) 0.5260(4) 0.1938(4) 0.046(4) Uani 1 1 d GU . .
H246 H 0.4844 0.5022 0.1782 0.055 Uiso 1 1 calc R . .
C251 C 0.3914(6) 0.3922(4) 0.1972(4) 0.042(4) Uani 1 1 d GDU . .
C252 C 0.3375(5) 0.3670(4) 0.2231(4) 0.047(5) Uani 1 1 d GU . .
H252 H 0.2934 0.3838 0.2224 0.057 Uiso 1 1 calc R . .
C253 C 0.3474(6) 0.3175(5) 0.2502(4) 0.061(5) Uani 1 1 d GU . .
H253 H 0.3102 0.3001 0.2681 0.073 Uiso 1 1 calc R . .
C254 C 0.4114(6) 0.2932(5) 0.2513(4) 0.057(5) Uani 1 1 d GU . .
H254 H 0.4182 0.2590 0.2700 0.068 Uiso 1 1 calc R . .
C255 C 0.4653(6) 0.3184(5) 0.2254(4) 0.058(5) Uani 1 1 d GU . .
H255 H 0.5094 0.3017 0.2261 0.069 Uiso 1 1 calc R . .
C256 C 0.4554(6) 0.3679(4) 0.1983(4) 0.050(5) Uani 1 1 d GU . .
H256 H 0.4926 0.3853 0.1804 0.061 Uiso 1 1 calc R . .
C261 C 0.4449(5) 0.4503(4) 0.1098(3) 0.036(4) Uani 1 1 d GDU . .
C262 C 0.4704(5) 0.3959(4) 0.0930(3) 0.041(4) Uani 1 1 d GU . .
H262 H 0.4509 0.3632 0.1081 0.049 Uiso 1 1 calc R . .
C263 C 0.5242(6) 0.3891(5) 0.0540(4) 0.053(5) Uani 1 1 d GU . .
H263 H 0.5417 0.3518 0.0424 0.063 Uiso 1 1 calc R . .
C264 C 0.5526(6) 0.4367(5) 0.0318(4) 0.052(5) Uani 1 1 d GU . .
H264 H 0.5896 0.4320 0.0051 0.062 Uiso 1 1 calc R . .
C265 C 0.5271(6) 0.4911(5) 0.0487(4) 0.059(5) Uani 1 1 d GU . .
H265 H 0.5466 0.5237 0.0335 0.071 Uiso 1 1 calc R . .
C266 C 0.4733(5) 0.4979(4) 0.0877(3) 0.046(4) Uani 1 1 d GU . .
H266 H 0.4558 0.5352 0.0993 0.055 Uiso 1 1 calc R . .
P31 P 0.6611(3) 0.11957(18) 0.16769(16) 0.0506(13) Uani 1 1 d DU . .
C31 C 0.7437(6) 0.0804(7) 0.1601(6) 0.052(5) Uani 1 1 d DU . .
H31A H 0.7663 0.0771 0.1272 0.062 Uiso 1 1 calc R . .
H31B H 0.7691 0.1027 0.1718 0.062 Uiso 1 1 calc R . .
P32 P 0.6714(3) -0.17168(18) 0.27214(16) 0.0506(13) Uani 1 1 d DU . .
C32 C 0.7524(6) -0.1523(7) 0.2497(6) 0.054(5) Uani 1 1 d DU . .
H32A H 0.7727 -0.1541 0.2745 0.064 Uiso 1 1 calc R . .
H32B H 0.7812 -0.1809 0.2277 0.064 Uiso 1 1 calc R . .
C301 C 0.7468(6) 0.0200(5) 0.1832(4) 0.053(5) Uani 1 1 d GU . .
C302 C 0.7500(6) -0.0274(5) 0.1592(4) 0.052(5) Uani 1 1 d GU . .
H302 H 0.7508 -0.0219 0.1283 0.062 Uiso 1 1 calc R . .
C303 C 0.7522(6) -0.0829(5) 0.1805(4) 0.061(5) Uani 1 1 d GU . .
H303 H 0.7544 -0.1152 0.1641 0.073 Uiso 1 1 calc R . .
C304 C 0.7511(6) -0.0910(5) 0.2258(4) 0.051(5) Uani 1 1 d GU . .
C305 C 0.7479(6) -0.0436(5) 0.2499(4) 0.055(5) Uani 1 1 d GU . .
H305 H 0.7471 -0.0491 0.2808 0.066 Uiso 1 1 calc R . .
C306 C 0.7457(6) 0.0119(5) 0.2286(4) 0.062(6) Uani 1 1 d GU . .
H306 H 0.7435 0.0443 0.2449 0.075 Uiso 1 1 calc R . .
C311 C 0.6637(6) 0.1852(4) 0.1319(4) 0.049(5) Uani 1 1 d GDU . .
C312 C 0.7184(6) 0.1925(4) 0.0957(4) 0.056(5) Uani 1 1 d GU . .
H312 H 0.7559 0.1620 0.0885 0.067 Uiso 1 1 calc R . .
C313 C 0.7193(6) 0.2437(5) 0.0699(4) 0.067(6) Uani 1 1 d GU . .
H313 H 0.7573 0.2487 0.0447 0.080 Uiso 1 1 calc R . .
C314 C 0.6654(7) 0.2875(5) 0.0803(4) 0.056(5) Uani 1 1 d GU . .
H314 H 0.6660 0.3231 0.0623 0.067 Uiso 1 1 calc R . .
C315 C 0.6107(6) 0.2803(5) 0.1165(4) 0.070(6) Uani 1 1 d GU . .
H315 H 0.5733 0.3107 0.1237 0.084 Uiso 1 1 calc R . .
C316 C 0.6098(6) 0.2291(5) 0.1423(4) 0.062(6) Uani 1 1 d GU . .
H316 H 0.5718 0.2240 0.1675 0.075 Uiso 1 1 calc R . .
C321 C 0.6100(6) 0.0754(5) 0.1551(4) 0.045(4) Uani 1 1 d GDU . .
C322 C 0.6009(6) 0.0797(5) 0.1135(4) 0.068(6) Uani 1 1 d GU . .
H322 H 0.6182 0.1087 0.0915 0.082 Uiso 1 1 calc R . .
C323 C 0.5670(7) 0.0425(6) 0.1032(5) 0.088(7) Uani 1 1 d GU . .
H323 H 0.5606 0.0455 0.0740 0.106 Uiso 1 1 calc R . .
C324 C 0.5422(7) 0.0010(6) 0.1346(5) 0.073(6) Uani 1 1 d GU . .
H324 H 0.5184 -0.0251 0.1274 0.088 Uiso 1 1 calc R . .
C325 C 0.5513(7) -0.0034(6) 0.1762(5) 0.078(7) Uani 1 1 d GU . .
H325 H 0.5340 -0.0324 0.1982 0.093 Uiso 1 1 calc R . .
C326 C 0.5852(7) 0.0338(6) 0.1865(4) 0.077(7) Uani 1 1 d GU . .
H326 H 0.5916 0.0308 0.2156 0.093 Uiso 1 1 calc R . .
C331 C 0.6232(6) 0.1406(5) 0.2250(3) 0.050(5) Uani 1 1 d GDU . .
C332 C 0.6623(5) 0.1568(5) 0.2473(4) 0.054(5) Uani 1 1 d GU . .
H332 H 0.7095 0.1533 0.2337 0.064 Uiso 1 1 calc R . .
C333 C 0.6336(7) 0.1782(6) 0.2893(5) 0.083(7) Uani 1 1 d GU . .
H333 H 0.6608 0.1895 0.3048 0.100 Uiso 1 1 calc R . .
C334 C 0.5659(7) 0.1832(6) 0.3089(4) 0.076(6) Uani 1 1 d GU . .
H334 H 0.5459 0.1981 0.3381 0.091 Uiso 1 1 calc R . .
C335 C 0.5268(7) 0.1670(6) 0.2866(5) 0.073(6) Uani 1 1 d GU . .
H335 H 0.4796 0.1705 0.3002 0.088 Uiso 1 1 calc R . .
C336 C 0.5555(7) 0.1457(6) 0.2446(4) 0.068(6) Uani 1 1 d GU . .
H336 H 0.5283 0.1344 0.2290 0.081 Uiso 1 1 calc R . .
C341 C 0.6767(7) -0.2382(4) 0.3070(4) 0.050(5) Uani 1 1 d GDU . .
C342 C 0.7346(6) -0.2630(5) 0.3168(4) 0.070(6) Uani 1 1 d GU . .
H342 H 0.7722 -0.2434 0.3075 0.085 Uiso 1 1 calc R . .
C343 C 0.7385(6) -0.3157(6) 0.3401(5) 0.074(6) Uani 1 1 d GU . .
H343 H 0.7788 -0.3329 0.3470 0.088 Uiso 1 1 calc R . .
C344 C 0.6845(7) -0.3438(6) 0.3536(5) 0.067(6) Uani 1 1 d GU . .
H344 H 0.6872 -0.3805 0.3698 0.081 Uiso 1 1 calc R . .
C345 C 0.6266(7) -0.3190(6) 0.3438(5) 0.077(7) Uani 1 1 d GU . .
H345 H 0.5890 -0.3386 0.3531 0.093 Uiso 1 1 calc R . .
C346 C 0.6227(6) -0.2663(5) 0.3205(4) 0.077(6) Uani 1 1 d GU . .
H346 H 0.5823 -0.2491 0.3137 0.092 Uiso 1 1 calc R . .
C351 C 0.6151(5) -0.1153(4) 0.3060(4) 0.045(4) Uani 1 1 d GDU . .
C352 C 0.6013(6) -0.1191(5) 0.3520(4) 0.060(5) Uani 1 1 d GU . .
H352 H 0.6207 -0.1524 0.3667 0.072 Uiso 1 1 calc R . .
C353 C 0.5594(7) -0.0752(6) 0.3768(4) 0.083(7) Uani 1 1 d GU . .
H353 H 0.5497 -0.0779 0.4089 0.100 Uiso 1 1 calc R . .
C354 C 0.5316(7) -0.0275(6) 0.3557(5) 0.072(6) Uani 1 1 d GU . .
H354 H 0.5024 0.0031 0.3730 0.086 Uiso 1 1 calc R . .
C355 C 0.5455(7) -0.0237(6) 0.3097(5) 0.085(7) Uani 1 1 d GU . .
H355 H 0.5260 0.0096 0.2950 0.102 Uiso 1 1 calc R . .
C356 C 0.5873(6) -0.0676(5) 0.2849(3) 0.060(5) Uani 1 1 d GU . .
H356 H 0.5970 -0.0649 0.2529 0.072 Uiso 1 1 calc R . .
C361 C 0.6378(6) -0.1837(5) 0.2283(3) 0.051(5) Uani 1 1 d GDU . .
C362 C 0.6808(5) -0.2065(5) 0.1885(4) 0.053(5) Uani 1 1 d GU . .
H362 H 0.7279 -0.2140 0.1839 0.064 Uiso 1 1 calc R . .
C363 C 0.6551(5) -0.2182(5) 0.1553(4) 0.052(5) Uani 1 1 d GU . .
H363 H 0.6846 -0.2339 0.1279 0.063 Uiso 1 1 calc R . .
C364 C 0.5865(6) -0.2072(5) 0.1619(4) 0.052(5) Uani 1 1 d GU . .
H364 H 0.5689 -0.2153 0.1391 0.062 Uiso 1 1 calc R . .
C365 C 0.5435(6) -0.1844(5) 0.2017(4) 0.059(5) Uani 1 1 d GU . .
H365 H 0.4964 -0.1769 0.2062 0.071 Uiso 1 1 calc R . .
C366 C 0.5691(6) -0.1727(5) 0.2349(3) 0.051(5) Uani 1 1 d GU . .
H366 H 0.5397 -0.1570 0.2623 0.061 Uiso 1 1 calc R . .
P41 P 0.3850(2) 0.58152(18) 0.39098(15) 0.0458(12) Uani 1 1 d DU . .
C41 C 0.3080(6) 0.5903(7) 0.4352(5) 0.040(4) Uani 1 1 d DU . .
H41A H 0.2711 0.6013 0.4212 0.049 Uiso 1 1 calc R . .
H41B H 0.3030 0.5522 0.4518 0.049 Uiso 1 1 calc R . .
P42 P 0.3606(3) 0.78419(19) 0.55084(16) 0.0575(14) Uani 1 1 d DU . .
C42 C 0.2812(6) 0.7617(8) 0.5645(7) 0.062(5) Uani 1 1 d DU . .
H42A H 0.2685 0.7463 0.5965 0.074 Uiso 1 1 calc R . .
H42B H 0.2469 0.7957 0.5613 0.074 Uiso 1 1 calc R . .
C401 C 0.2987(6) 0.6345(5) 0.4695(4) 0.060(5) Uani 1 1 d GU . .
C402 C 0.2650(6) 0.6905(5) 0.4648(4) 0.056(5) Uani 1 1 d GU . .
H402 H 0.2475 0.7017 0.4398 0.067 Uiso 1 1 calc R . .
C403 C 0.2568(6) 0.7303(5) 0.4965(4) 0.067(6) Uani 1 1 d GU . .
H403 H 0.2337 0.7686 0.4933 0.080 Uiso 1 1 calc R . .
C404 C 0.2823(6) 0.7140(5) 0.5330(4) 0.052(5) Uani 1 1 d GU . .
C405 C 0.3160(6) 0.6580(5) 0.5377(4) 0.054(5) Uani 1 1 d GU . .
H405 H 0.3334 0.6468 0.5627 0.065 Uiso 1 1 calc R . .
C406 C 0.3242(6) 0.6182(5) 0.5059(4) 0.050(5) Uani 1 1 d GU . .
H406 H 0.3473 0.5799 0.5092 0.060 Uiso 1 1 calc R . .
C411 C 0.3861(6) 0.5218(4) 0.3599(4) 0.037(4) Uani 1 1 d GDU . .
C412 C 0.3281(6) 0.5020(5) 0.3639(4) 0.068(6) Uani 1 1 d GU . .
H412 H 0.2872 0.5183 0.3848 0.082 Uiso 1 1 calc R . .
C413 C 0.3290(6) 0.4587(5) 0.3379(4) 0.062(6) Uani 1 1 d GU . .
H413 H 0.2887 0.4449 0.3406 0.075 Uiso 1 1 calc R . .
C414 C 0.3880(6) 0.4353(5) 0.3078(4) 0.057(5) Uani 1 1 d GU . .
H414 H 0.3886 0.4052 0.2897 0.068 Uiso 1 1 calc R . .
C415 C 0.4460(5) 0.4551(5) 0.3038(4) 0.050(5) Uani 1 1 d GU . .
H415 H 0.4869 0.4388 0.2830 0.060 Uiso 1 1 calc R . .
C416 C 0.4451(5) 0.4984(4) 0.3299(4) 0.044(4) Uani 1 1 d GU . .
H416 H 0.4854 0.5121 0.3271 0.052 Uiso 1 1 calc R . .
C421 C 0.3968(6) 0.6446(4) 0.3527(3) 0.047(5) Uani 1 1 d GDU . .
C422 C 0.3417(5) 0.6862(5) 0.3502(4) 0.053(5) Uani 1 1 d GU . .
H422 H 0.2981 0.6815 0.3691 0.064 Uiso 1 1 calc R . .
C423 C 0.3503(6) 0.7345(5) 0.3202(4) 0.065(6) Uani 1 1 d GU . .
H423 H 0.3125 0.7629 0.3185 0.079 Uiso 1 1 calc R . .
C424 C 0.4140(6) 0.7413(5) 0.2926(4) 0.057(5) Uani 1 1 d GU . .
H424 H 0.4199 0.7744 0.2720 0.069 Uiso 1 1 calc R . .
C425 C 0.4692(6) 0.6998(5) 0.2951(4) 0.053(5) Uani 1 1 d GU . .
H425 H 0.5128 0.7045 0.2762 0.063 Uiso 1 1 calc R . .
C426 C 0.4606(6) 0.6515(4) 0.3251(4) 0.047(5) Uani 1 1 d GU . .
H426 H 0.4984 0.6231 0.3268 0.056 Uiso 1 1 calc R . .
C431 C 0.4529(5) 0.5649(5) 0.4156(4) 0.040(4) Uani 1 1 d GDU . .
C432 C 0.4774(5) 0.5076(5) 0.4259(4) 0.055(5) Uani 1 1 d GU . .
H432 H 0.4568 0.4774 0.4213 0.066 Uiso 1 1 calc R . .
C433 C 0.5318(6) 0.4943(5) 0.4430(4) 0.061(5) Uani 1 1 d GU . .
H433 H 0.5486 0.4550 0.4500 0.073 Uiso 1 1 calc R . .
C434 C 0.5619(6) 0.5384(5) 0.4499(4) 0.058(5) Uani 1 1 d GU . .
H434 H 0.5992 0.5293 0.4616 0.070 Uiso 1 1 calc R . .
C435 C 0.5374(6) 0.5958(5) 0.4396(4) 0.061(5) Uani 1 1 d GU . .
H435 H 0.5580 0.6260 0.4443 0.073 Uiso 1 1 calc R . .
C436 C 0.4829(5) 0.6091(4) 0.4225(4) 0.053(5) Uani 1 1 d GU . .
H436 H 0.4662 0.6483 0.4154 0.063 Uiso 1 1 calc R . .
C441 C 0.3510(7) 0.8456(4) 0.5830(4) 0.054(5) Uani 1 1 d GDU . .
C442 C 0.2891(7) 0.8733(6) 0.6074(5) 0.081(7) Uani 1 1 d GU . .
H442 H 0.2495 0.8604 0.6071 0.097 Uiso 1 1 calc R . .
C443 C 0.2845(7) 0.9195(6) 0.6322(5) 0.085(7) Uani 1 1 d GU . .
H443 H 0.2417 0.9386 0.6490 0.102 Uiso 1 1 calc R . .
C444 C 0.3418(7) 0.9380(6) 0.6326(5) 0.072(6) Uani 1 1 d GU . .
H444 H 0.3385 0.9700 0.6496 0.086 Uiso 1 1 calc R . .
C445 C 0.4037(7) 0.9104(6) 0.6082(5) 0.071(6) Uani 1 1 d GU . .
H445 H 0.4433 0.9232 0.6085 0.085 Uiso 1 1 calc R . .
C446 C 0.4084(6) 0.8642(5) 0.5834(4) 0.061(5) Uani 1 1 d GU . .
H446 H 0.4511 0.8451 0.5666 0.074 Uiso 1 1 calc R . .
C451 C 0.4164(5) 0.7266(4) 0.5696(4) 0.048(5) Uani 1 1 d GDU . .
C452 C 0.4036(5) 0.7154(5) 0.6159(4) 0.052(5) Uani 1 1 d GU . .
H452 H 0.3663 0.7377 0.6361 0.063 Uiso 1 1 calc R . .
C453 C 0.4450(6) 0.6719(6) 0.6328(4) 0.073(6) Uani 1 1 d GU . .
H453 H 0.4362 0.6643 0.6646 0.087 Uiso 1 1 calc R . .
C454 C 0.4992(7) 0.6395(6) 0.6034(4) 0.067(6) Uani 1 1 d GU . .
H454 H 0.5277 0.6096 0.6150 0.081 Uiso 1 1 calc R . .
C455 C 0.5120(6) 0.6507(5) 0.5571(4) 0.068(6) Uani 1 1 d GU . .
H455 H 0.5492 0.6284 0.5369 0.081 Uiso 1 1 calc R . .
C456 C 0.4706(6) 0.6942(5) 0.5402(4) 0.061(5) Uani 1 1 d GU . .
H456 H 0.4793 0.7018 0.5084 0.073 Uiso 1 1 calc R . .
C461 C 0.3906(6) 0.8022(5) 0.4912(3) 0.048(5) Uani 1 1 d GDU . .
C462 C 0.4040(6) 0.7615(5) 0.4594(4) 0.059(5) Uani 1 1 d GU . .
H462 H 0.3997 0.7223 0.4691 0.071 Uiso 1 1 calc R . .
C463 C 0.4237(6) 0.7780(5) 0.4137(4) 0.055(5) Uani 1 1 d GU . .
H463 H 0.4330 0.7500 0.3919 0.066 Uiso 1 1 calc R . .
C464 C 0.4301(7) 0.8351(6) 0.3997(4) 0.071(6) Uani 1 1 d GU . .
H464 H 0.4437 0.8464 0.3683 0.085 Uiso 1 1 calc R . .
C465 C 0.4167(7) 0.8758(5) 0.4315(4) 0.072(6) Uani 1 1 d GU . .
H465 H 0.4210 0.9150 0.4218 0.086 Uiso 1 1 calc R . .
C466 C 0.3969(7) 0.8593(5) 0.4772(3) 0.072(6) Uani 1 1 d GU . .
H466 H 0.3877 0.8873 0.4990 0.087 Uiso 1 1 calc R . .
O12W O 0.0290(6) 0.4686(5) 0.5911(4) 0.057(3) Uiso 1 1 d . . .
O13W O 0.0346(6) 0.5066(5) 0.4536(4) 0.062(4) Uiso 1 1 d . . .
O14W O 1.0390(7) 0.0828(6) 0.3061(5) 0.082(4) Uiso 1 1 d . . .
O15W O 0.1704(7) 0.4693(6) 0.2536(5) 0.078(4) Uiso 1 1 d . . .
O16W O 0.9823(8) 0.6878(7) 0.0240(6) 0.104(5) Uiso 1 1 d . . .
O17W O 0.8878(10) 0.6540(8) 0.1488(7) 0.124(6) Uiso 1 1 d . . .
O18W O 0.8669(11) -0.0861(10) 0.0497(8) 0.150(8) Uiso 1 1 d . . .
O19W O 0.4223(9) -0.1004(8) 0.2949(6) 0.111(6) Uiso 1 1 d . . .
O20W O 0.1926(12) 0.6178(11) 0.3781(8) 0.167(9) Uiso 1 1 d . . .
O21W O 0.4066(11) 0.0302(10) 0.2594(8) 0.150(8) Uiso 1 1 d . . .
O22W O 0.7676(12) 0.1864(11) -0.1155(8) 0.165(9) Uiso 1 1 d . . .
O23W O 0.2862(11) -0.1016(10) 0.3457(8) 0.154(8) Uiso 1 1 d . . .
O24W O 0.9119(13) 0.2436(11) 0.1887(9) 0.064(7) Uiso 0.50 1 d P . .
O25W O 0.8227(11) 0.8004(10) 0.0964(8) 0.053(6) Uiso 0.50 1 d P . .
O26W O 0.2804(15) 0.2056(14) 0.2201(11) 0.091(10) Uiso 0.50 1 d P . .
O27W O 0.9227(13) 0.3842(11) 0.2991(9) 0.065(7) Uiso 0.50 1 d P . .
O28W O 0.3878(12) 0.1538(11) 0.2528(9) 0.062(7) Uiso 0.50 1 d P . .
O29W O 0.8266(15) 0.1383(13) 0.2330(10) 0.089(9) Uiso 0.50 1 d P . .
O30W O 0.9585(14) -0.1034(13) -0.0302(10) 0.082(9) Uiso 0.50 1 d P . .
O31W O 0.8527(16) -0.0138(14) -0.1037(11) 0.096(10) Uiso 0.50 1 d P . .
O32W O 0.2704(16) 0.0152(14) 0.2979(11) 0.094(10) Uiso 0.50 1 d P . .
O33W O 0.8931(13) 0.7477(12) -0.0235(9) 0.073(8) Uiso 0.50 1 d P . .
O34W O 0.9960(14) 0.0078(12) -0.0448(10) 0.077(8) Uiso 0.50 1 d P . .
O35W O 0.9072(15) -0.1602(13) -0.0798(10) 0.086(9) Uiso 0.50 1 d P F 1
O36W O 0.893(2) 0.0470(19) 0.0981(15) 0.144(15) Uiso 0.50 1 d P . .
O37W O 1.0084(17) -0.1481(15) -0.1603(12) 0.102(11) Uiso 0.50 1 d P . .
O38W O 0.9394(11) -0.1087(9) -0.1170(7) 0.046(6) Uiso 0.50 1 d P G 3
O39W O 0.9841(15) 0.1037(14) 0.3786(10) 0.087(9) Uiso 0.50 1 d P H 1
O40W O 0.9647(11) 0.0639(11) 0.3668(8) 0.041(6) Uiso 0.50 1 d P I 2
O41W O 0.9892(13) 0.0226(11) 0.3188(10) 0.061(7) Uiso 0.50 1 d P I 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Yb1 0.1019(16) 0.0566(12) 0.0710(14) 0.0020(10) -0.0365(12) -0.0232(11)
Yb2 0.124(6) 0.103(5) 0.121(6) -0.009(4) -0.025(4) -0.032(4)
Yb3 0.100(6) 0.090(6) 0.109(6) -0.055(5) -0.027(5) -0.006(5)
Yb4 0.126(6) 0.080(4) 0.124(6) 0.026(4) -0.048(5) -0.028(4)
Yb5 0.151(10) 0.145(10) 0.145(10) -0.008(5) -0.040(5) -0.021(5)
Yb7 0.124(9) 0.064(7) 0.072(7) 0.016(6) -0.008(7) -0.035(6)
O1A 0.082(8) 0.063(7) 0.095(8) -0.019(6) -0.016(6) -0.017(6)
C11A 0.063(7) 0.058(7) 0.063(7) -0.007(5) -0.016(5) -0.015(5)
C12A 0.060(7) 0.055(7) 0.060(7) -0.007(5) -0.019(5) -0.008(5)
C13A 0.064(7) 0.059(7) 0.059(7) -0.003(5) -0.019(5) -0.007(5)
C14A 0.052(6) 0.046(6) 0.051(6) -0.004(4) -0.013(4) -0.009(4)
C15A 0.063(7) 0.056(7) 0.060(7) -0.004(5) -0.019(5) -0.006(5)
C16A 0.063(7) 0.055(7) 0.061(7) -0.008(5) -0.015(5) -0.012(5)
S1A 0.076(3) 0.059(3) 0.066(3) -0.002(2) -0.017(3) -0.002(3)
O11A 0.087(8) 0.072(7) 0.062(7) -0.005(6) -0.023(6) -0.002(6)
O12A 0.082(8) 0.047(7) 0.081(8) 0.005(6) -0.013(6) -0.004(6)
O13A 0.066(7) 0.076(7) 0.072(7) -0.003(6) -0.016(6) -0.003(6)
C1A 0.080(8) 0.077(8) 0.077(8) -0.008(5) -0.025(5) -0.015(5)
O2A 0.097(8) 0.080(8) 0.096(8) -0.012(7) -0.023(7) -0.018(7)
C21A 0.062(7) 0.061(7) 0.063(7) -0.008(5) -0.017(5) -0.014(5)
C22A 0.064(7) 0.060(7) 0.065(7) -0.006(5) -0.020(5) -0.016(5)
C23A 0.066(7) 0.059(7) 0.066(7) -0.006(5) -0.022(5) -0.015(5)
C24A 0.069(7) 0.064(7) 0.067(7) -0.012(5) -0.022(5) -0.015(5)
C25A 0.059(7) 0.057(7) 0.060(7) -0.009(4) -0.021(5) -0.014(5)
C26A 0.071(7) 0.064(7) 0.067(7) -0.010(5) -0.024(5) -0.014(5)
S2A 0.080(3) 0.056(3) 0.095(4) -0.015(3) -0.026(3) -0.021(3)
O21A 0.090(8) 0.067(7) 0.079(8) -0.037(6) -0.024(6) -0.009(6)
O22A 0.098(8) 0.096(9) 0.110(9) -0.007(7) -0.038(7) -0.027(7)
O23A 0.093(8) 0.062(7) 0.126(9) -0.031(7) -0.028(7) -0.023(6)
C2A 0.092(8) 0.087(9) 0.091(9) -0.008(5) -0.025(5) -0.017(5)
O3A 0.087(8) 0.073(8) 0.088(8) -0.015(6) -0.014(6) -0.029(6)
C31A 0.072(7) 0.069(7) 0.072(7) -0.004(5) -0.018(5) -0.013(5)
C32A 0.074(8) 0.074(8) 0.075(8) -0.005(5) -0.017(5) -0.018(5)
C33A 0.082(8) 0.079(8) 0.079(8) -0.003(5) -0.022(5) -0.016(5)
C34A 0.077(8) 0.074(8) 0.071(8) -0.003(5) -0.019(5) -0.016(5)
C35A 0.085(8) 0.082(8) 0.083(8) -0.004(5) -0.023(5) -0.015(5)
C36A 0.087(8) 0.086(8) 0.087(8) -0.005(5) -0.021(5) -0.018(5)
S3A 0.120(4) 0.093(4) 0.105(4) 0.010(3) -0.024(3) -0.028(3)
O31A 0.145(10) 0.140(11) 0.125(10) -0.001(8) -0.050(8) -0.016(8)
O32A 0.173(12) 0.150(12) 0.177(12) 0.002(9) -0.059(9) -0.045(9)
O33A 0.110(9) 0.096(9) 0.099(9) -0.003(7) -0.013(7) -0.012(7)
C3A 0.100(9) 0.100(9) 0.100(9) -0.007(5) -0.026(5) -0.021(5)
O4A 0.107(9) 0.087(8) 0.081(8) -0.004(7) -0.019(7) -0.026(7)
C41A 0.063(7) 0.059(7) 0.061(7) -0.011(5) -0.015(5) -0.011(5)
C42A 0.072(7) 0.060(7) 0.061(7) -0.012(5) -0.017(5) -0.007(5)
C43A 0.065(7) 0.054(7) 0.058(7) -0.012(5) -0.012(5) -0.011(5)
C44A 0.072(7) 0.069(7) 0.068(7) -0.010(5) -0.018(5) -0.012(5)
C45A 0.078(8) 0.075(8) 0.074(8) -0.004(5) -0.020(5) -0.014(5)
C46A 0.080(8) 0.071(7) 0.071(8) -0.012(5) -0.018(5) -0.013(5)
S4A 0.103(4) 0.082(3) 0.080(4) -0.023(3) -0.019(3) -0.023(3)
O41A 0.122(9) 0.100(9) 0.110(9) 0.001(7) -0.031(7) -0.036(7)
O42A 0.123(9) 0.132(10) 0.104(9) -0.020(8) -0.038(8) -0.011(8)
O43A 0.115(9) 0.102(9) 0.132(10) -0.023(8) -0.014(8) -0.016(8)
C4A 0.078(8) 0.072(8) 0.075(8) -0.010(5) -0.018(5) -0.015(5)
O1B 0.078(7) 0.046(6) 0.054(7) 0.000(5) -0.023(6) -0.020(6)
C11B 0.055(6) 0.046(6) 0.050(6) -0.003(4) -0.018(4) -0.012(4)
C12B 0.056(6) 0.049(6) 0.050(6) 0.000(4) -0.020(5) -0.009(4)
C13B 0.060(7) 0.052(6) 0.057(7) -0.003(4) -0.018(5) -0.012(5)
C14B 0.063(7) 0.057(7) 0.053(7) -0.004(4) -0.020(5) -0.012(5)
C15B 0.058(6) 0.052(6) 0.054(6) -0.002(4) -0.020(5) -0.010(4)
C16B 0.052(6) 0.044(6) 0.046(6) 0.000(4) -0.016(4) -0.006(4)
S1B 0.091(4) 0.076(3) 0.074(3) -0.008(3) -0.033(3) -0.033(3)
O11B 0.100(8) 0.088(8) 0.083(8) -0.010(6) -0.046(7) -0.033(7)
O12B 0.102(9) 0.101(9) 0.114(9) -0.028(7) -0.017(7) -0.039(7)
O13B 0.127(9) 0.090(9) 0.112(9) -0.007(7) -0.037(7) -0.029(7)
C1B 0.065(7) 0.060(7) 0.058(7) -0.005(5) -0.022(5) -0.012(5)
O2B 0.091(8) 0.060(7) 0.072(7) -0.009(6) -0.036(6) -0.020(6)
C21B 0.058(7) 0.055(6) 0.054(7) -0.004(4) -0.018(5) -0.010(5)
C22B 0.075(7) 0.073(7) 0.072(7) -0.006(5) -0.026(5) -0.014(5)
C23B 0.084(8) 0.082(8) 0.080(8) -0.007(5) -0.027(5) -0.015(5)
C24B 0.073(7) 0.075(8) 0.071(7) -0.003(5) -0.021(5) -0.014(5)
C25B 0.074(7) 0.071(7) 0.071(7) -0.003(5) -0.024(5) -0.013(5)
C26B 0.070(7) 0.069(7) 0.065(7) -0.004(5) -0.024(5) -0.014(5)
S2B 0.124(4) 0.119(4) 0.120(4) -0.016(4) -0.033(4) -0.030(4)
C2B 0.081(8) 0.073(8) 0.078(8) -0.008(5) -0.025(5) -0.017(5)
O3B 0.095(8) 0.056(7) 0.073(7) -0.005(6) -0.033(6) -0.023(6)
C31B 0.067(7) 0.063(7) 0.064(7) -0.006(5) -0.021(5) -0.017(5)
C32B 0.066(7) 0.059(7) 0.064(7) -0.003(5) -0.021(5) -0.014(5)
C33B 0.083(8) 0.078(8) 0.081(8) -0.007(5) -0.025(5) -0.019(5)
C34B 0.074(7) 0.068(7) 0.074(7) -0.009(5) -0.024(5) -0.013(5)
C35B 0.082(8) 0.076(8) 0.079(8) -0.008(5) -0.026(5) -0.017(5)
C36B 0.080(8) 0.078(8) 0.078(8) -0.007(5) -0.025(5) -0.019(5)
S3B 0.121(4) 0.098(4) 0.101(4) -0.014(3) -0.045(3) -0.017(3)
C3B 0.067(7) 0.057(7) 0.063(7) -0.004(5) -0.020(5) -0.015(5)
O4B 0.086(8) 0.059(7) 0.066(7) 0.010(6) -0.027(6) -0.022(6)
C41B 0.053(6) 0.051(6) 0.049(6) -0.002(4) -0.016(5) -0.011(4)
C42B 0.056(6) 0.048(6) 0.050(6) -0.007(4) -0.013(4) -0.011(4)
C43B 0.058(6) 0.052(6) 0.053(6) -0.009(4) -0.018(5) -0.011(4)
C44B 0.054(6) 0.049(6) 0.049(6) -0.007(4) -0.017(4) -0.007(4)
C45B 0.063(7) 0.050(6) 0.055(7) -0.001(4) -0.016(5) -0.011(5)
C46B 0.059(6) 0.049(6) 0.056(6) -0.005(4) -0.017(5) -0.014(5)
S4B 0.089(3) 0.059(3) 0.069(3) -0.008(3) -0.033(3) -0.008(3)
O41B 0.114(9) 0.118(10) 0.130(10) -0.002(8) -0.044(8) -0.039(8)
O42B 0.105(9) 0.100(9) 0.078(8) -0.001(7) -0.030(7) -0.009(7)
O43B 0.120(10) 0.132(10) 0.117(10) -0.029(8) -0.041(8) -0.001(8)
C4B 0.067(7) 0.059(7) 0.064(7) -0.003(5) -0.017(5) -0.011(5)
O1C 0.098(8) 0.067(7) 0.075(8) 0.013(6) -0.033(6) -0.011(6)
C11C 0.081(8) 0.075(8) 0.072(8) -0.005(5) -0.023(5) -0.013(5)
C12C 0.091(8) 0.086(8) 0.086(8) -0.004(5) -0.028(5) -0.016(5)
C13C 0.081(8) 0.074(8) 0.075(8) -0.006(5) -0.023(5) -0.016(5)
C14C 0.088(8) 0.081(8) 0.083(8) -0.007(5) -0.027(5) -0.014(5)
C15C 0.070(7) 0.067(7) 0.066(7) -0.005(5) -0.019(5) -0.011(5)
C16C 0.077(7) 0.066(7) 0.067(7) -0.002(5) -0.019(5) -0.012(5)
S1C 0.124(4) 0.074(3) 0.075(3) -0.007(3) -0.022(3) -0.021(3)
C1C 0.091(8) 0.087(8) 0.086(8) -0.006(5) -0.027(5) -0.018(5)
O2C 0.113(9) 0.105(9) 0.087(8) 0.009(7) -0.041(7) -0.010(7)
C21C 0.079(8) 0.077(8) 0.078(8) -0.005(5) -0.023(5) -0.010(5)
C22C 0.083(8) 0.078(8) 0.081(8) -0.005(5) -0.024(5) -0.013(5)
C23C 0.093(8) 0.087(8) 0.087(8) -0.004(5) -0.029(5) -0.014(5)
C24C 0.080(8) 0.081(8) 0.076(8) -0.005(5) -0.026(5) -0.012(5)
C25C 0.080(8) 0.073(8) 0.073(8) -0.007(5) -0.026(5) -0.011(5)
C26C 0.093(8) 0.087(8) 0.088(8) -0.004(5) -0.031(5) -0.015(5)
S2C 0.138(5) 0.161(5) 0.124(5) -0.021(4) -0.054(4) -0.027(4)
C2C 0.097(9) 0.089(9) 0.092(9) -0.004(5) -0.027(5) -0.015(5)
O3C 0.118(9) 0.072(8) 0.074(8) -0.010(6) -0.027(7) -0.011(7)
C31C 0.082(8) 0.076(8) 0.076(8) -0.007(5) -0.022(5) -0.013(5)
C32C 0.098(9) 0.093(9) 0.096(9) -0.008(5) -0.027(5) -0.017(5)
C33C 0.122(11) 0.118(11) 0.118(11) -0.009(5) -0.035(5) -0.020(5)
C34C 0.113(10) 0.110(10) 0.113(10) -0.006(5) -0.032(5) -0.022(5)
C35C 0.114(10) 0.108(10) 0.109(10) -0.011(5) -0.030(5) -0.017(5)
C36C 0.089(8) 0.081(8) 0.086(8) -0.005(5) -0.023(5) -0.012(5)
S3C 0.192(6) 0.190(6) 0.187(6) -0.013(4) -0.048(4) -0.047(4)
C3C 0.094(8) 0.087(8) 0.088(8) -0.010(5) -0.028(5) -0.014(5)
O4C 0.106(8) 0.059(7) 0.069(7) -0.014(6) -0.018(6) -0.014(6)
C41C 0.077(8) 0.072(8) 0.073(8) -0.011(5) -0.023(5) -0.013(5)
C42C 0.069(7) 0.062(7) 0.064(7) -0.007(5) -0.018(5) -0.011(5)
C43C 0.091(8) 0.088(8) 0.087(8) -0.009(5) -0.024(5) -0.014(5)
C44C 0.093(9) 0.090(9) 0.091(9) -0.009(5) -0.027(5) -0.015(5)
C45C 0.108(10) 0.105(10) 0.106(10) -0.006(5) -0.030(5) -0.020(5)
C46C 0.089(8) 0.080(8) 0.084(8) -0.007(5) -0.023(5) -0.015(5)
S4C 0.145(5) 0.135(5) 0.136(5) -0.029(4) -0.045(4) -0.026(4)
C4C 0.073(7) 0.065(7) 0.062(7) -0.005(5) -0.020(5) -0.010(5)
P11 0.066(3) 0.044(3) 0.058(3) -0.001(2) -0.016(2) -0.013(2)
C11 0.058(6) 0.048(6) 0.057(6) -0.004(4) -0.014(5) -0.008(4)
C101 0.065(7) 0.057(7) 0.058(7) -0.007(5) -0.016(5) -0.011(5)
C102 0.064(7) 0.055(7) 0.059(7) -0.005(5) -0.017(5) -0.012(5)
C106 0.061(7) 0.057(7) 0.057(7) -0.004(5) -0.015(5) -0.010(5)
C111 0.059(7) 0.053(6) 0.057(7) -0.004(4) -0.017(5) -0.012(5)
C112 0.056(6) 0.051(6) 0.052(6) -0.006(4) -0.016(5) -0.007(4)
C113 0.068(7) 0.065(7) 0.067(7) -0.006(5) -0.022(5) -0.014(5)
C114 0.063(7) 0.061(7) 0.060(7) -0.009(5) -0.019(5) -0.013(5)
C115 0.064(7) 0.060(7) 0.066(7) -0.004(5) -0.015(5) -0.011(5)
C116 0.067(7) 0.062(7) 0.067(7) -0.002(5) -0.020(5) -0.009(5)
C121 0.068(7) 0.065(7) 0.067(7) -0.001(5) -0.020(5) -0.007(5)
C122 0.083(8) 0.079(8) 0.083(8) -0.007(5) -0.028(5) -0.015(5)
C123 0.101(9) 0.099(9) 0.100(9) -0.004(5) -0.029(5) -0.016(5)
C124 0.103(9) 0.103(9) 0.103(9) -0.003(5) -0.031(5) -0.016(5)
C125 0.116(10) 0.117(11) 0.115(10) -0.007(5) -0.034(5) -0.017(5)
C126 0.080(8) 0.076(8) 0.075(8) -0.002(5) -0.024(5) -0.009(5)
P21 0.072(3) 0.025(2) 0.055(3) -0.010(2) -0.031(2) -0.016(2)
C21 0.051(6) 0.045(6) 0.050(6) -0.007(4) -0.020(4) -0.012(4)
P22 0.071(3) 0.026(2) 0.047(3) -0.0077(19) -0.023(2) -0.016(2)
C22 0.047(6) 0.039(6) 0.042(6) -0.005(4) -0.018(4) -0.009(4)
C201 0.046(6) 0.035(6) 0.045(6) -0.008(4) -0.015(4) -0.009(4)
C202 0.053(6) 0.045(6) 0.050(6) -0.007(4) -0.016(4) -0.010(4)
C203 0.048(6) 0.037(6) 0.046(6) -0.003(4) -0.017(4) -0.011(4)
C204 0.044(6) 0.032(5) 0.040(6) -0.009(4) -0.015(4) -0.011(4)
C205 0.055(6) 0.048(6) 0.052(6) -0.005(4) -0.019(4) -0.013(4)
C206 0.049(6) 0.042(6) 0.046(6) -0.004(4) -0.016(4) -0.010(4)
C211 0.051(6) 0.041(6) 0.045(6) -0.005(4) -0.018(4) -0.011(4)
C212 0.069(7) 0.064(7) 0.070(7) -0.008(5) -0.025(5) -0.017(5)
C213 0.074(7) 0.066(7) 0.076(7) -0.009(5) -0.024(5) -0.019(5)
C214 0.074(7) 0.067(7) 0.066(7) -0.004(5) -0.027(5) -0.014(5)
C215 0.071(7) 0.057(7) 0.062(7) -0.008(5) -0.019(5) -0.012(5)
C216 0.057(6) 0.045(6) 0.052(6) -0.008(4) -0.019(5) -0.012(4)
C221 0.041(6) 0.031(5) 0.038(6) -0.007(4) -0.011(4) -0.009(4)
C222 0.057(6) 0.047(6) 0.054(6) -0.007(4) -0.018(5) -0.011(4)
C223 0.055(6) 0.049(6) 0.051(6) -0.006(4) -0.020(5) -0.009(4)
C224 0.055(6) 0.046(6) 0.052(6) -0.002(4) -0.015(4) -0.011(4)
C225 0.052(6) 0.044(6) 0.047(6) -0.005(4) -0.018(4) -0.014(4)
C226 0.055(6) 0.042(6) 0.048(6) -0.005(4) -0.016(4) -0.011(4)
C231 0.054(6) 0.045(6) 0.048(6) -0.007(4) -0.019(4) -0.011(4)
C232 0.061(7) 0.054(6) 0.057(7) -0.010(4) -0.021(5) -0.015(5)
C233 0.061(7) 0.056(7) 0.059(7) -0.002(5) -0.021(5) -0.012(5)
C234 0.073(7) 0.065(7) 0.067(7) -0.005(5) -0.024(5) -0.014(5)
C235 0.085(8) 0.077(8) 0.082(8) -0.004(5) -0.030(5) -0.017(5)
C236 0.072(7) 0.059(7) 0.066(7) -0.004(5) -0.026(5) -0.013(5)
C241 0.046(6) 0.038(6) 0.042(6) -0.007(4) -0.013(4) -0.007(4)
C242 0.058(6) 0.047(6) 0.055(6) -0.012(4) -0.018(5) -0.017(4)
C243 0.063(7) 0.055(7) 0.059(7) -0.008(5) -0.014(5) -0.011(5)
C244 0.056(6) 0.045(6) 0.049(6) -0.003(4) -0.019(4) -0.011(4)
C245 0.053(6) 0.043(6) 0.045(6) -0.004(4) -0.018(4) -0.012(4)
C246 0.051(6) 0.042(6) 0.044(6) -0.007(4) -0.013(4) -0.006(4)
C251 0.050(6) 0.038(6) 0.041(6) -0.006(4) -0.014(4) -0.011(4)
C252 0.052(6) 0.046(6) 0.048(6) -0.005(4) -0.017(4) -0.013(4)
C253 0.067(7) 0.059(7) 0.060(7) -0.007(5) -0.019(5) -0.017(5)
C254 0.066(7) 0.053(6) 0.054(7) -0.007(4) -0.020(5) -0.010(5)
C255 0.061(7) 0.056(7) 0.058(7) -0.005(4) -0.020(5) -0.009(5)
C256 0.056(6) 0.045(6) 0.052(6) -0.007(4) -0.017(4) -0.010(4)
C261 0.042(6) 0.034(6) 0.036(6) -0.002(4) -0.013(4) -0.011(4)
C262 0.047(6) 0.035(6) 0.042(6) -0.009(4) -0.012(4) -0.007(4)
C263 0.057(6) 0.050(6) 0.053(6) -0.005(4) -0.018(5) -0.010(4)
C264 0.057(6) 0.053(6) 0.049(6) -0.007(4) -0.019(5) -0.010(4)
C265 0.064(7) 0.055(7) 0.059(7) -0.005(5) -0.018(5) -0.012(5)
C266 0.054(6) 0.042(6) 0.043(6) -0.006(4) -0.016(4) -0.012(4)
P31 0.082(3) 0.028(2) 0.050(3) -0.003(2) -0.027(2) -0.017(2)
C31 0.055(6) 0.047(6) 0.054(6) -0.001(4) -0.015(4) -0.012(4)
P32 0.081(3) 0.027(2) 0.051(3) -0.002(2) -0.026(2) -0.016(2)
C32 0.057(6) 0.048(6) 0.056(6) -0.002(4) -0.017(5) -0.009(4)
C301 0.060(6) 0.046(6) 0.052(6) -0.005(4) -0.014(5) -0.010(4)
C302 0.059(6) 0.043(6) 0.052(6) -0.003(4) -0.013(4) -0.012(4)
C303 0.066(7) 0.055(7) 0.060(7) -0.005(5) -0.017(5) -0.009(5)
C304 0.054(6) 0.046(6) 0.051(6) -0.003(4) -0.013(4) -0.009(4)
C305 0.060(7) 0.050(6) 0.056(7) -0.004(4) -0.018(5) -0.013(4)
C306 0.069(7) 0.058(7) 0.061(7) -0.002(5) -0.019(5) -0.012(5)
C311 0.052(6) 0.045(6) 0.049(6) -0.005(4) -0.014(4) -0.009(4)
C312 0.061(7) 0.051(6) 0.057(7) -0.001(4) -0.020(5) -0.009(4)
C313 0.070(7) 0.067(7) 0.065(7) 0.000(5) -0.023(5) -0.014(5)
C314 0.058(7) 0.054(7) 0.060(7) -0.007(4) -0.020(5) -0.014(5)
C315 0.077(7) 0.066(7) 0.067(7) -0.004(5) -0.022(5) -0.009(5)
C316 0.066(7) 0.058(7) 0.061(7) -0.001(5) -0.017(5) -0.011(5)
C321 0.053(6) 0.036(6) 0.047(6) -0.004(4) -0.013(4) -0.014(4)
C322 0.074(7) 0.066(7) 0.069(7) -0.007(5) -0.021(5) -0.020(5)
C323 0.094(8) 0.088(8) 0.088(8) -0.010(5) -0.029(5) -0.022(5)
C324 0.077(7) 0.070(7) 0.075(8) -0.009(5) -0.020(5) -0.017(5)
C325 0.081(8) 0.075(8) 0.080(8) -0.003(5) -0.026(5) -0.018(5)
C326 0.081(8) 0.075(8) 0.078(8) -0.003(5) -0.025(5) -0.017(5)
C331 0.055(6) 0.046(6) 0.049(6) 0.002(4) -0.017(4) -0.008(4)
C332 0.061(6) 0.047(6) 0.054(6) -0.002(4) -0.015(5) -0.013(4)
C333 0.090(8) 0.081(8) 0.081(8) -0.006(5) -0.028(5) -0.014(5)
C334 0.083(8) 0.071(8) 0.072(8) -0.005(5) -0.023(5) -0.012(5)
C335 0.076(7) 0.070(7) 0.072(7) 0.001(5) -0.023(5) -0.010(5)
C336 0.073(7) 0.066(7) 0.065(7) -0.004(5) -0.023(5) -0.012(5)
C341 0.057(6) 0.044(6) 0.049(6) -0.005(4) -0.014(4) -0.014(4)
C342 0.075(7) 0.064(7) 0.071(7) -0.003(5) -0.020(5) -0.011(5)
C343 0.078(8) 0.070(7) 0.072(7) -0.006(5) -0.022(5) -0.011(5)
C344 0.074(7) 0.061(7) 0.066(7) -0.009(5) -0.019(5) -0.010(5)
C345 0.082(8) 0.076(8) 0.077(8) -0.004(5) -0.026(5) -0.017(5)
C346 0.080(8) 0.076(8) 0.076(8) 0.001(5) -0.026(5) -0.015(5)
C351 0.053(6) 0.040(6) 0.044(6) -0.004(4) -0.018(4) -0.008(4)
C352 0.066(7) 0.058(7) 0.058(7) -0.009(5) -0.019(5) -0.011(5)
C353 0.087(8) 0.084(8) 0.082(8) -0.011(5) -0.027(5) -0.014(5)
C354 0.077(7) 0.069(7) 0.072(7) -0.009(5) -0.022(5) -0.015(5)
C355 0.087(8) 0.077(8) 0.085(8) -0.005(5) -0.020(5) -0.012(5)
C356 0.064(7) 0.056(7) 0.057(7) -0.005(5) -0.016(5) -0.008(5)
C361 0.059(6) 0.048(6) 0.047(6) -0.002(4) -0.019(5) -0.008(4)
C362 0.057(6) 0.051(6) 0.056(6) -0.004(4) -0.020(5) -0.012(4)
C363 0.062(6) 0.046(6) 0.049(6) -0.007(4) -0.016(5) -0.007(4)
C364 0.058(6) 0.048(6) 0.050(6) 0.000(4) -0.016(5) -0.013(4)
C365 0.059(7) 0.057(7) 0.062(7) -0.003(5) -0.019(5) -0.012(5)
C366 0.058(6) 0.048(6) 0.047(6) -0.003(4) -0.015(4) -0.010(4)
P41 0.074(3) 0.029(2) 0.040(3) -0.0109(19) -0.018(2) -0.017(2)
C41 0.046(6) 0.035(6) 0.041(6) -0.010(4) -0.008(4) -0.013(4)
P42 0.090(3) 0.037(2) 0.048(3) -0.019(2) -0.012(2) -0.019(2)
C42 0.065(7) 0.062(7) 0.061(7) -0.008(5) -0.016(5) -0.016(5)
C401 0.064(7) 0.056(7) 0.061(7) -0.008(5) -0.016(5) -0.011(5)
C402 0.061(7) 0.053(6) 0.054(7) -0.007(4) -0.016(5) -0.007(5)
C403 0.072(7) 0.062(7) 0.068(7) -0.008(5) -0.019(5) -0.012(5)
C404 0.058(6) 0.049(6) 0.051(6) -0.011(4) -0.014(4) -0.011(4)
C405 0.060(7) 0.051(6) 0.052(6) -0.007(4) -0.015(5) -0.011(5)
C406 0.055(6) 0.046(6) 0.049(6) -0.005(4) -0.012(4) -0.013(4)
C411 0.044(6) 0.031(5) 0.039(6) -0.003(4) -0.015(4) -0.011(4)
C412 0.071(7) 0.064(7) 0.070(7) -0.011(5) -0.018(5) -0.012(5)
C413 0.067(7) 0.063(7) 0.065(7) -0.009(5) -0.025(5) -0.015(5)
C414 0.064(7) 0.051(6) 0.056(7) -0.006(4) -0.019(5) -0.009(5)
C415 0.056(6) 0.047(6) 0.047(6) -0.004(4) -0.016(4) -0.007(4)
C416 0.051(6) 0.040(6) 0.044(6) -0.006(4) -0.017(4) -0.014(4)
C421 0.053(6) 0.045(6) 0.047(6) -0.011(4) -0.016(4) -0.012(4)
C422 0.060(6) 0.049(6) 0.051(6) -0.005(4) -0.015(5) -0.010(4)
C423 0.068(7) 0.063(7) 0.064(7) -0.005(5) -0.019(5) -0.008(5)
C424 0.064(7) 0.058(7) 0.054(7) -0.007(4) -0.019(5) -0.014(5)
C425 0.059(6) 0.051(6) 0.050(6) -0.009(4) -0.012(4) -0.014(5)
C426 0.055(6) 0.042(6) 0.047(6) -0.009(4) -0.016(4) -0.011(4)
C431 0.044(6) 0.037(6) 0.041(6) -0.002(4) -0.015(4) -0.009(4)
C432 0.059(6) 0.049(6) 0.056(6) -0.005(4) -0.012(5) -0.013(5)
C433 0.065(7) 0.057(7) 0.060(7) -0.004(5) -0.018(5) -0.011(5)
C434 0.063(7) 0.058(7) 0.056(7) -0.007(5) -0.020(5) -0.008(5)
C435 0.066(7) 0.059(7) 0.060(7) -0.005(5) -0.019(5) -0.012(5)
C436 0.058(6) 0.049(6) 0.054(6) -0.009(4) -0.016(5) -0.012(4)
C441 0.061(6) 0.049(6) 0.052(6) -0.006(4) -0.015(5) -0.012(5)
C442 0.086(8) 0.077(8) 0.082(8) -0.011(5) -0.023(5) -0.017(5)
C443 0.089(8) 0.082(8) 0.080(8) -0.008(5) -0.021(5) -0.013(5)
C444 0.077(7) 0.070(7) 0.068(7) -0.007(5) -0.021(5) -0.011(5)
C445 0.077(7) 0.067(7) 0.071(7) -0.008(5) -0.022(5) -0.014(5)
C446 0.070(7) 0.057(7) 0.060(7) -0.009(5) -0.018(5) -0.013(5)
C451 0.058(6) 0.044(6) 0.044(6) -0.008(4) -0.014(4) -0.014(4)
C452 0.060(6) 0.049(6) 0.050(6) -0.013(4) -0.015(5) -0.013(4)
C453 0.078(7) 0.071(7) 0.072(7) -0.004(5) -0.022(5) -0.020(5)
C454 0.073(7) 0.065(7) 0.065(7) -0.002(5) -0.021(5) -0.014(5)
C455 0.074(7) 0.064(7) 0.066(7) -0.010(5) -0.020(5) -0.012(5)
C456 0.066(7) 0.057(7) 0.060(7) -0.005(5) -0.020(5) -0.009(5)
C461 0.055(6) 0.042(6) 0.047(6) -0.008(4) -0.011(4) -0.010(4)
C462 0.065(7) 0.057(7) 0.055(7) -0.006(5) -0.017(5) -0.011(5)
C463 0.061(7) 0.053(6) 0.053(6) -0.004(4) -0.017(5) -0.012(5)
C464 0.077(7) 0.066(7) 0.068(7) -0.006(5) -0.020(5) -0.011(5)
C465 0.080(7) 0.066(7) 0.069(7) -0.006(5) -0.021(5) -0.013(5)
C466 0.080(7) 0.067(7) 0.069(7) -0.008(5) -0.020(5) -0.013(5)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O02W 2.23(3) . ?
Yb1 O03W 2.30(3) . ?
Yb1 O06W 2.32(4) . ?
Yb1 O04W 2.35(4) . ?
Yb1 O01W 2.35(3) . ?
Yb1 O05W 2.38(3) . ?
Yb1 O07W 2.72(3) . ?
Yb2 O08W 1.89(3) . ?
Yb2 O09W 2.38(3) . ?
Yb2 O10W 2.77(4) . ?
Yb3 Yb5 1.06(2) . ?
Yb5 O11W 2.84(4) . ?
Yb7 O14W 2.23(2) . ?
O1A C11A 1.351(11) . ?
C11A C12A 1.375(6) . ?
C11A C16A 1.375(6) . ?
C12A C13A 1.375(6) . ?
C12A C1A 1.57(2) . ?
C13A C14A 1.375(6) . ?
C14A C15A 1.374(6) . ?
C14A S1A 1.764(8) . ?
C15A C16A 1.375(6) . ?
C16A C4A 1.55(2) . ?
S1A O13A 1.450(7) . ?
S1A O11A 1.453(7) . ?
S1A O12A 1.459(7) . ?
C1A C26A 1.58(2) . ?
O2A C21A 1.348(11) . ?
C21A C26A 1.371(6) . ?
C21A C22A 1.372(6) . ?
C22A C23A 1.372(6) . ?
C22A C2A 1.52(2) . ?
C23A C24A 1.372(6) . ?
C24A C25A 1.371(6) . ?
C24A S2A 1.763(8) . ?
C25A C26A 1.372(6) . ?
S2A O22A 1.450(7) . ?
S2A O21A 1.451(7) . ?
S2A O23A 1.461(7) . ?
C2A C36A 1.57(3) . ?
O3A C31A 1.348(11) . ?
C31A C36A 1.364(7) . ?
C31A C32A 1.365(7) . ?
C32A C33A 1.365(7) . ?
C32A C3A 1.54(3) . ?
C33A C34A 1.365(7) . ?
C34A C35A 1.364(7) . ?
C34A S3A 1.755(9) . ?
C35A C36A 1.365(7) . ?
S3A O33A 1.454(7) . ?
S3A O32A 1.456(7) . ?
S3A O31A 1.456(7) . ?
C3A C46A 1.60(3) . ?
O4A C41A 1.348(11) . ?
C41A C42A 1.373(7) . ?
C41A C46A 1.373(7) . ?
C42A C43A 1.373(7) . ?
C42A C4A 1.46(2) . ?
C43A C44A 1.373(7) . ?
C44A C45A 1.373(7) . ?
C44A S4A 1.760(9) . ?
C45A C46A 1.373(7) . ?
S4A O42A 1.446(7) . ?
S4A O41A 1.451(7) . ?
S4A O43A 1.464(7) . ?
O1B C11B 1.329(10) . ?
C11B C12B 1.386(6) . ?
C11B C16B 1.386(6) . ?
C12B C13B 1.387(6) . ?
C12B C1B 1.56(2) . ?
C13B C14B 1.386(6) . ?
C14B C15B 1.386(6) . ?
C14B S1B 1.750(8) . ?
C15B C16B 1.386(6) . ?
C16B C4B 1.50(2) . ?
S1B O12B 1.425(8) . ?
S1B O11B 1.430(8) . ?
S1B O13B 1.437(8) . ?
C1B C26B 1.51(2) . ?
O2B C21B 1.327(10) . ?
C21B C22B 1.363(7) . ?
C21B C26B 1.363(7) . ?
C22B C23B 1.363(7) . ?
C22B C2B 1.55(2) . ?
C23B C24B 1.363(7) . ?
C24B C25B 1.363(7) . ?
C24B S2B 1.733(9) . ?
C25B C26B 1.363(7) . ?
S2B O22B 1.422(18) . ?
S2B O21B 1.439(14) . ?
S2B O23B 1.438(18) . ?
C2B C36B 1.53(2) . ?
O3B C31B 1.328(10) . ?
C31B C32B 1.379(7) . ?
C31B C36B 1.379(7) . ?
C32B C33B 1.380(7) . ?
C32B C3B 1.49(2) . ?
C33B C34B 1.379(7) . ?
C34B C35B 1.379(7) . ?
C34B S3B 1.744(9) . ?
C35B C36B 1.379(7) . ?
S3B O32B 1.431(18) . ?
S3B O31B 1.428(19) . ?
S3B O33B 1.435(16) . ?
C3B C46B 1.53(2) . ?
O4B C41B 1.332(10) . ?
C41B C46B 1.382(6) . ?
C41B C42B 1.383(6) . ?
C42B C43B 1.382(6) . ?
C42B C4B 1.53(2) . ?
C43B C44B 1.382(6) . ?
C44B C45B 1.382(6) . ?
C44B S4B 1.737(8) . ?
C45B C46B 1.382(6) . ?
S4B O43B 1.425(8) . ?
S4B O42B 1.430(8) . ?
S4B O41B 1.444(8) . ?
O1C C11C 1.321(11) . ?
C11C C16C 1.399(7) . ?
C11C C12C 1.399(7) . ?
C12C C13C 1.399(7) . ?
C12C C1C 1.50(3) . ?
C13C C14C 1.399(7) . ?
C14C C15C 1.399(7) . ?
C14C S1C 1.735(9) . ?
C15C C16C 1.399(7) . ?
C16C C4C 1.56(2) . ?
S1C O13C 1.380(9) . ?
S1C O11C 1.395(10) . ?
S1C O12C 1.396(9) . ?
C1C C26C 1.55(3) . ?
O2C C21C 1.325(11) . ?
C21C C22C 1.385(8) . ?
C21C C26C 1.385(7) . ?
C22C C23C 1.386(8) . ?
C22C C2C 1.49(3) . ?
C23C C24C 1.385(8) . ?
C24C C25C 1.386(8) . ?
C24C S2C 1.728(10) . ?
C25C C26C 1.385(8) . ?
S2C O22C 1.383(10) . ?
S2C O23C 1.383(10) . ?
S2C O21C 1.410(10) . ?
C2C C36C 1.54(3) . ?
O3C C31C 1.321(11) . ?
C31C C32C 1.384(8) . ?
C31C C36C 1.384(8) . ?
C32C C33C 1.384(8) . ?
C32C C3C 1.47(3) . ?
C33C C34C 1.384(8) . ?
C34C C35C 1.384(8) . ?
C34C S3C 1.733(10) . ?
C35C C36C 1.384(8) . ?
S3C O32C 1.386(10) . ?
S3C O33C 1.391(10) . ?
S3C O31C 1.393(10) . ?
C3C C46C 1.62(3) . ?
O4C C41C 1.321(11) . ?
C41C C46C 1.393(7) . ?
C41C C42C 1.393(7) . ?
C42C C43C 1.393(7) . ?
C42C C4C 1.50(2) . ?
C43C C44C 1.393(7) . ?
C44C C45C 1.393(7) . ?
C44C S4C 1.728(10) . ?
C45C C46C 1.393(7) . ?
S4C O41C 1.387(10) . ?
S4C O42C 1.390(10) . ?
S4C O43C 1.399(10) . ?
P11 C11 1.772(9) . ?
P11 C131 1.789(10) . ?
P11 C121 1.793(10) . ?
P11 C111 1.799(9) . ?
C11 C101 1.55(2) . ?
C101 C106 1.404(9) . ?
C101 C102 1.408(9) . ?
C102 C106 1.40(2) 2_765 ?
C106 C102 1.40(2) 2_765 ?
C111 C112 1.356(7) . ?
C111 C116 1.356(7) . ?
C112 C113 1.356(7) . ?
C113 C114 1.356(7) . ?
C114 C115 1.355(7) . ?
C115 C116 1.355(7) . ?
C121 C126 1.363(9) . ?
C121 C122 1.363(9) . ?
C122 C123 1.364(9) . ?
C123 C124 1.364(9) . ?
C124 C125 1.363(9) . ?
C125 C126 1.364(9) . ?
C131 C136 1.387(11) . ?
C131 C132 1.387(11) . ?
C132 C133 1.387(11) . ?
C133 C134 1.388(11) . ?
C134 C135 1.388(11) . ?
C135 C136 1.388(11) . ?
P21 C21 1.774(9) . ?
P21 C211 1.792(7) . ?
P21 C221 1.792(7) . ?
P21 C231 1.792(7) . ?
C21 C201 1.547(18) . ?
P22 C22 1.779(9) . ?
P22 C261 1.791(7) . ?
P22 C251 1.791(7) . ?
P22 C241 1.796(7) . ?
C22 C204 1.534(17) . ?
C201 C206 1.378(7) . ?
C201 C202 1.378(7) . ?
C202 C203 1.378(7) . ?
C203 C204 1.378(7) . ?
C204 C205 1.378(7) . ?
C205 C206 1.378(7) . ?
C211 C216 1.375(7) . ?
C211 C212 1.376(7) . ?
C212 C213 1.375(7) . ?
C213 C214 1.375(7) . ?
C214 C215 1.375(7) . ?
C215 C216 1.376(7) . ?
C221 C226 1.379(6) . ?
C221 C222 1.380(6) . ?
C222 C223 1.379(6) . ?
C223 C224 1.379(6) . ?
C224 C225 1.379(6) . ?
C225 C226 1.380(6) . ?
C231 C232 1.383(7) . ?
C231 C236 1.384(7) . ?
C232 C233 1.384(7) . ?
C233 C234 1.384(7) . ?
C234 C235 1.383(7) . ?
C235 C236 1.384(7) . ?
C241 C246 1.374(6) . ?
C241 C242 1.374(6) . ?
C242 C243 1.374(6) . ?
C243 C244 1.374(6) . ?
C244 C245 1.374(6) . ?
C245 C246 1.374(6) . ?
C251 C252 1.377(7) . ?
C251 C256 1.377(7) . ?
C252 C253 1.377(7) . ?
C253 C254 1.377(7) . ?
C254 C255 1.378(7) . ?
C255 C256 1.377(7) . ?
C261 C262 1.385(6) . ?
C261 C266 1.385(6) . ?
C262 C263 1.384(6) . ?
C263 C264 1.385(6) . ?
C264 C265 1.385(6) . ?
C265 C266 1.385(6) . ?
P31 C31 1.775(9) . ?
P31 C321 1.794(7) . ?
P31 C311 1.794(7) . ?
P31 C331 1.795(8) . ?
C31 C301 1.514(19) . ?
P32 C32 1.773(9) . ?
P32 C361 1.795(7) . ?
P32 C351 1.796(7) . ?
P32 C341 1.803(8) . ?
C32 C304 1.542(19) . ?
C301 C302 1.393(7) . ?
C301 C306 1.393(7) . ?
C302 C303 1.393(7) . ?
C303 C304 1.393(7) . ?
C304 C305 1.393(7) . ?
C305 C306 1.393(7) . ?
C311 C312 1.367(7) . ?
C311 C316 1.368(7) . ?
C312 C313 1.367(7) . ?
C313 C314 1.367(7) . ?
C314 C315 1.367(7) . ?
C315 C316 1.367(7) . ?
C321 C322 1.357(7) . ?
C321 C326 1.358(7) . ?
C322 C323 1.357(7) . ?
C323 C324 1.357(7) . ?
C324 C325 1.358(7) . ?
C325 C326 1.357(7) . ?
C331 C336 1.365(7) . ?
C331 C332 1.366(7) . ?
C332 C333 1.365(7) . ?
C333 C334 1.366(7) . ?
C334 C335 1.365(7) . ?
C335 C336 1.366(7) . ?
C341 C342 1.364(7) . ?
C341 C346 1.364(7) . ?
C342 C343 1.364(7) . ?
C343 C344 1.364(7) . ?
C344 C345 1.364(7) . ?
C345 C346 1.364(7) . ?
C351 C356 1.361(7) . ?
C351 C352 1.362(7) . ?
C352 C353 1.362(7) . ?
C353 C354 1.362(7) . ?
C354 C355 1.362(7) . ?
C355 C356 1.362(7) . ?
C361 C366 1.384(7) . ?
C361 C362 1.384(7) . ?
C362 C363 1.385(7) . ?
C363 C364 1.384(7) . ?
C364 C365 1.384(7) . ?
C365 C366 1.385(7) . ?
P41 C41 1.773(9) . ?
P41 C411 1.788(7) . ?
P41 C431 1.795(7) . ?
P41 C421 1.798(7) . ?
C41 C401 1.518(17) . ?
P42 C42 1.776(9) . ?
P42 C451 1.790(7) . ?
P42 C461 1.793(7) . ?
P42 C441 1.797(7) . ?
C42 C404 1.57(2) . ?
C401 C402 1.388(7) . ?
C401 C406 1.388(7) . ?
C402 C403 1.387(7) . ?
C403 C404 1.388(7) . ?
C404 C405 1.387(7) . ?
C405 C406 1.387(7) . ?
C411 C412 1.367(6) . ?
C411 C416 1.367(6) . ?
C412 C413 1.367(6) . ?
C413 C414 1.367(6) . ?
C414 C415 1.367(6) . ?
C415 C416 1.367(6) . ?
C421 C422 1.388(7) . ?
C421 C426 1.389(7) . ?
C422 C423 1.389(7) . ?
C423 C424 1.389(7) . ?
C424 C425 1.388(7) . ?
C425 C426 1.388(7) . ?
C431 C432 1.387(7) . ?
C431 C436 1.387(7) . ?
C432 C433 1.387(7) . ?
C433 C434 1.387(7) . ?
C434 C435 1.387(7) . ?
C435 C436 1.387(7) . ?
C441 C442 1.376(7) . ?
C441 C446 1.376(7) . ?
C442 C443 1.376(7) . ?
C443 C444 1.376(7) . ?
C444 C445 1.375(7) . ?
C445 C446 1.376(7) . ?
C451 C452 1.382(7) . ?
C451 C456 1.382(7) . ?
C452 C453 1.382(7) . ?
C453 C454 1.382(7) . ?
C454 C455 1.382(7) . ?
C455 C456 1.382(7) . ?
C461 C462 1.382(7) . ?
C461 C466 1.383(7) . ?
C462 C463 1.383(7) . ?
C463 C464 1.383(7) . ?
C464 C465 1.382(7) . ?
C465 C466 1.383(7) . ?
O40W O41W 1.76(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
_geom_angle_publ_flag
O02W Yb1 O03W 84.2(10) . . ?
O02W Yb1 O06W 137.8(13) . . ?
O03W Yb1 O06W 75.3(13) . . ?
O02W Yb1 O04W 107.0(11) . . ?
O03W Yb1 O04W 149.8(11) . . ?
O06W Yb1 O04W 78.0(14) . . ?
O02W Yb1 O01W 79.6(10) . . ?
O03W Yb1 O01W 69.6(11) . . ?
O06W Yb1 O01W 124.5(13) . . ?
O04W Yb1 O01W 139.1(11) . . ?
O02W Yb1 O05W 73.8(11) . . ?
O03W Yb1 O05W 77.9(11) . . ?
O06W Yb1 O05W 66.2(14) . . ?
O04W Yb1 O05W 78.5(12) . . ?
O01W Yb1 O05W 139.7(11) . . ?
O02W Yb1 O07W 74.6(10) . . ?
O03W Yb1 O07W 132.5(11) . . ?
O06W Yb1 O07W 144.5(13) . . ?
O04W Yb1 O07W 77.7(11) . . ?
O01W Yb1 O07W 65.1(11) . . ?
O05W Yb1 O07W 132.2(11) . . ?
O08W Yb2 O09W 155.4(13) . . ?
O08W Yb2 O10W 78.1(13) . . ?
O09W Yb2 O10W 114.8(11) . . ?
Yb3 Yb5 O11W 166(2) . . ?
O1A C11A C12A 123.3(10) . . ?
O1A C11A C16A 116.7(10) . . ?
C12A C11A C16A 120.0 . . ?
C11A C12A C13A 120.0 . . ?
C11A C12A C1A 122.5(11) . . ?
C13A C12A C1A 117.5(11) . . ?
C14A C13A C12A 120.0 . . ?
C15A C14A C13A 120.0 . . ?
C15A C14A S1A 119.2(6) . . ?
C13A C14A S1A 120.8(6) . . ?
C14A C15A C16A 120.0 . . ?
C11A C16A C15A 120.0 . . ?
C11A C16A C4A 121.2(11) . . ?
C15A C16A C4A 118.3(11) . . ?
O13A S1A O11A 112.7(5) . . ?
O13A S1A O12A 112.2(5) . . ?
O11A S1A O12A 111.8(5) . . ?
O13A S1A C14A 106.8(5) . . ?
O11A S1A C14A 106.5(5) . . ?
O12A S1A C14A 106.3(5) . . ?
C12A C1A C26A 110.9(15) . . ?
O2A C21A C26A 118.7(11) . . ?
O2A C21A C22A 121.2(12) . . ?
C26A C21A C22A 120.0 . . ?
C21A C22A C23A 120.0 . . ?
C21A C22A C2A 120.8(13) . . ?
C23A C22A C2A 119.2(13) . . ?
C24A C23A C22A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A S2A 121.6(7) . . ?
C23A C24A S2A 118.3(7) . . ?
C24A C25A C26A 120.0 . . ?
C21A C26A C25A 120.0 . . ?
C21A C26A C1A 120.1(12) . . ?
C25A C26A C1A 119.9(12) . . ?
O22A S2A O21A 112.8(5) . . ?
O22A S2A O23A 112.0(5) . . ?
O21A S2A O23A 111.6(5) . . ?
O22A S2A C24A 107.0(5) . . ?
O21A S2A C24A 106.8(5) . . ?
O23A S2A C24A 106.2(5) . . ?
C22A C2A C36A 111.2(17) . . ?
O3A C31A C36A 120.3(13) . . ?
O3A C31A C32A 119.6(13) . . ?
C36A C31A C32A 120.0 . . ?
C33A C32A C31A 120.0 . . ?
C33A C32A C3A 119.3(14) . . ?
C31A C32A C3A 120.7(14) . . ?
C32A C33A C34A 120.0 . . ?
C35A C34A C33A 120.0 . . ?
C35A C34A S3A 118.8(8) . . ?
C33A C34A S3A 120.8(8) . . ?
C34A C35A C36A 120.0 . . ?
C31A C36A C35A 120.0 . . ?
C31A C36A C2A 119.9(13) . . ?
C35A C36A C2A 120.1(13) . . ?
O33A S3A O32A 112.1(6) . . ?
O33A S3A O31A 111.9(6) . . ?
O32A S3A O31A 111.8(6) . . ?
O33A S3A C34A 107.1(5) . . ?
O32A S3A C34A 106.7(5) . . ?
O31A S3A C34A 106.9(5) . . ?
C32A C3A C46A 108.3(17) . . ?
O4A C41A C42A 120.2(12) . . ?
O4A C41A C46A 119.8(12) . . ?
C42A C41A C46A 120.0 . . ?
C41A C42A C43A 120.0 . . ?
C41A C42A C4A 120.6(13) . . ?
C43A C42A C4A 119.2(13) . . ?
C42A C43A C44A 120.0 . . ?
C45A C44A C43A 120.0 . . ?
C45A C44A S4A 119.0(7) . . ?
C43A C44A S4A 121.0(7) . . ?
C44A C45A C46A 120.0 . . ?
C45A C46A C41A 120.0 . . ?
C45A C46A C3A 118.5(13) . . ?
C41A C46A C3A 121.5(13) . . ?
O42A S4A O41A 112.8(6) . . ?
O42A S4A O43A 111.7(6) . . ?
O41A S4A O43A 111.2(5) . . ?
O42A S4A C44A 107.3(5) . . ?
O41A S4A C44A 107.0(5) . . ?
O43A S4A C44A 106.4(5) . . ?
C42A C4A C16A 114.7(16) . . ?
O1B C11B C12B 121.7(9) . . ?
O1B C11B C16B 118.1(9) . . ?
C12B C11B C16B 120.0 . . ?
C11B C12B C13B 120.0 . . ?
C11B C12B C1B 121.0(10) . . ?
C13B C12B C1B 118.9(10) . . ?
C14B C13B C12B 120.0 . . ?
C13B C14B C15B 120.0 . . ?
C13B C14B S1B 118.9(6) . . ?
C15B C14B S1B 120.7(6) . . ?
C14B C15B C16B 120.0 . . ?
C11B C16B C15B 120.0 . . ?
C11B C16B C4B 120.4(11) . . ?
C15B C16B C4B 119.6(11) . . ?
O12B S1B O11B 112.6(6) . . ?
O12B S1B O13B 111.2(6) . . ?
O11B S1B O13B 111.3(5) . . ?
O12B S1B C14B 107.0(5) . . ?
O11B S1B C14B 107.3(5) . . ?
O13B S1B C14B 107.1(5) . . ?
C26B C1B C12B 114.3(14) . . ?
O2B C21B C22B 119.4(11) . . ?
O2B C21B C26B 120.6(11) . . ?
C22B C21B C26B 120.0 . . ?
C23B C22B C21B 120.0 . . ?
C23B C22B C2B 119.1(12) . . ?
C21B C22B C2B 120.9(12) . . ?
C22B C23B C24B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B S2B 118.8(8) . . ?
C25B C24B S2B 121.1(8) . . ?
C24B C25B C26B 120.0 . . ?
C25B C26B C21B 120.0 . . ?
C25B C26B C1B 120.0(12) . . ?
C21B C26B C1B 119.9(12) . . ?
O22B S2B O21B 111.1(6) . . ?
O22B S2B O23B 111.5(6) . . ?
O21B S2B O23B 110.0(6) . . ?
O22B S2B C24B 108.7(6) . . ?
O21B S2B C24B 107.8(6) . . ?
O23B S2B C24B 107.6(6) . . ?
C36B C2B C22B 114.5(15) . . ?
O3B C31B C32B 118.3(12) . . ?
O3B C31B C36B 121.7(12) . . ?
C32B C31B C36B 120.0 . . ?
C31B C32B C33B 120.0 . . ?
C31B C32B C3B 120.5(12) . . ?
C33B C32B C3B 119.3(12) . . ?
C34B C33B C32B 120.0 . . ?
C33B C34B C35B 120.0 . . ?
C33B C34B S3B 119.1(8) . . ?
C35B C34B S3B 120.8(8) . . ?
C36B C35B C34B 120.0 . . ?
C35B C36B C31B 120.0 . . ?
C35B C36B C2B 118.2(12) . . ?
C31B C36B C2B 121.7(12) . . ?
O32B S3B O31B 111.5(6) . . ?
O32B S3B O33B 111.1(6) . . ?
O31B S3B O33B 111.0(6) . . ?
O32B S3B C34B 107.8(6) . . ?
O31B S3B C34B 107.7(6) . . ?
O33B S3B C34B 107.5(6) . . ?
C32B C3B C46B 110.4(14) . . ?
O4B C41B C46B 118.3(10) . . ?
O4B C41B C42B 121.5(10) . . ?
C46B C41B C42B 120.0 . . ?
C43B C42B C41B 120.0 . . ?
C43B C42B C4B 118.9(11) . . ?
C41B C42B C4B 121.0(11) . . ?
C42B C43B C44B 120.0 . . ?
C45B C44B C43B 120.0 . . ?
C45B C44B S4B 119.3(6) . . ?
C43B C44B S4B 120.5(6) . . ?
C46B C45B C44B 120.0 . . ?
C41B C46B C45B 120.0 . . ?
C41B C46B C3B 120.2(10) . . ?
C45B C46B C3B 119.7(10) . . ?
O43B S4B O42B 111.7(6) . . ?
O43B S4B O41B 110.8(6) . . ?
O42B S4B O41B 110.0(6) . . ?
O43B S4B C44B 108.4(5) . . ?
O42B S4B C44B 108.5(5) . . ?
O41B S4B C44B 107.3(5) . . ?
C16B C4B C42B 113.9(14) . . ?
O1C C11C C16C 117.6(12) . . ?
O1C C11C C12C 122.1(12) . . ?
C16C C11C C12C 120.0 . . ?
C13C C12C C11C 120.0 . . ?
C13C C12C C1C 123.7(13) . . ?
C11C C12C C1C 116.3(13) . . ?
C12C C13C C14C 120.0 . . ?
C15C C14C C13C 120.0 . . ?
C15C C14C S1C 120.6(8) . . ?
C13C C14C S1C 118.2(8) . . ?
C14C C15C C16C 120.0 . . ?
C11C C16C C15C 120.0 . . ?
C11C C16C C4C 123.4(12) . . ?
C15C C16C C4C 116.5(12) . . ?
O13C S1C O11C 111.8(7) . . ?
O13C S1C O12C 112.1(6) . . ?
O11C S1C O12C 111.0(6) . . ?
O13C S1C C14C 108.1(6) . . ?
O11C S1C C14C 106.8(6) . . ?
O12C S1C C14C 106.7(6) . . ?
C12C C1C C26C 110.7(17) . . ?
O2C C21C C22C 118.7(14) . . ?
O2C C21C C26C 121.2(14) . . ?
C22C C21C C26C 120.0 . . ?
C21C C22C C23C 120.0 . . ?
C21C C22C C2C 121.4(14) . . ?
C23C C22C C2C 118.5(14) . . ?
C24C C23C C22C 120.0 . . ?
C23C C24C C25C 120.0 . . ?
C23C C24C S2C 123.5(9) . . ?
C25C C24C S2C 116.4(9) . . ?
C26C C25C C24C 120.0 . . ?
C25C C26C C21C 120.0 . . ?
C25C C26C C1C 120.2(14) . . ?
C21C C26C C1C 119.8(14) . . ?
O22C S2C O23C 113.0(7) . . ?
O22C S2C O21C 110.4(7) . . ?
O23C S2C O21C 110.4(7) . . ?
O22C S2C C24C 108.4(6) . . ?
O23C S2C C24C 108.1(7) . . ?
O21C S2C C24C 106.3(7) . . ?
C22C C2C C36C 110.7(18) . . ?
O3C C31C C32C 122.5(14) . . ?
O3C C31C C36C 117.5(14) . . ?
C32C C31C C36C 120.0 . . ?
C31C C32C C33C 120.0 . . ?
C31C C32C C3C 123.5(15) . . ?
C33C C32C C3C 116.5(15) . . ?
C34C C33C C32C 120.0 . . ?
C33C C34C C35C 120.0 . . ?
C33C C34C S3C 120.5(11) . . ?
C35C C34C S3C 118.6(11) . . ?
C36C C35C C34C 120.0 . . ?
C35C C36C C31C 120.0 . . ?
C35C C36C C2C 120.2(15) . . ?
C31C C36C C2C 119.5(15) . . ?
O32C S3C O33C 111.7(7) . . ?
O32C S3C O31C 111.8(7) . . ?
O33C S3C O31C 111.1(7) . . ?
O32C S3C C34C 107.4(7) . . ?
O33C S3C C34C 107.3(7) . . ?
O31C S3C C34C 107.2(7) . . ?
C32C C3C C46C 112.3(17) . . ?
O4C C41C C46C 118.6(12) . . ?
O4C C41C C42C 121.3(12) . . ?
C46C C41C C42C 120.0 . . ?
C43C C42C C41C 120.0 . . ?
C43C C42C C4C 119.2(13) . . ?
C41C C42C C4C 120.7(13) . . ?
C44C C43C C42C 120.0 . . ?
C43C C44C C45C 120.0 . . ?
C43C C44C S4C 118.8(9) . . ?
C45C C44C S4C 120.9(9) . . ?
C46C C45C C44C 120.0 . . ?
C41C C46C C45C 120.0 . . ?
C41C C46C C3C 121.5(13) . . ?
C45C C46C C3C 118.5(13) . . ?
O41C S4C O42C 111.7(7) . . ?
O41C S4C O43C 111.1(7) . . ?
O42C S4C O43C 110.7(7) . . ?
O41C S4C C44C 108.0(7) . . ?
O42C S4C C44C 107.8(7) . . ?
O43C S4C C44C 107.3(7) . . ?
C42C C4C C16C 116.5(15) . . ?
C11 P11 C131 109.4(9) . . ?
C11 P11 C121 109.4(8) . . ?
C131 P11 C121 107.7(8) . . ?
C11 P11 C111 111.3(8) . . ?
C131 P11 C111 112.0(7) . . ?
C121 P11 C111 107.0(7) . . ?
C101 C11 P11 114.9(12) . . ?
C106 C101 C102 120.1(11) . . ?
C106 C101 C11 121.9(14) . . ?
C102 C101 C11 118.0(14) . . ?
C106 C102 C101 118.8(15) 2_765 . ?
C102 C106 C101 121.1(15) 2_765 . ?
C112 C111 C116 120.0 . . ?
C112 C111 P11 120.1(8) . . ?
C116 C111 P11 119.9(8) . . ?
C113 C112 C111 120.0 . . ?
C112 C113 C114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C114 C115 C116 120.0 . . ?
C115 C116 C111 120.0 . . ?
C126 C121 C122 120.0 . . ?
C126 C121 P11 118.8(10) . . ?
C122 C121 P11 121.0(10) . . ?
C121 C122 C123 120.0 . . ?
C124 C123 C122 120.0 . . ?
C125 C124 C123 120.0 . . ?
C124 C125 C126 120.0 . . ?
C121 C126 C125 120.0 . . ?
C136 C131 C132 120.0 . . ?
C136 C131 P11 121.3(11) . . ?
C132 C131 P11 118.6(11) . . ?
C133 C132 C131 120.0 . . ?
C132 C133 C134 120.0 . . ?
C135 C134 C133 120.0 . . ?
C134 C135 C136 120.0 . . ?
C131 C136 C135 120.0 . . ?
C21 P21 C211 109.3(7) . . ?
C21 P21 C221 108.0(7) . . ?
C211 P21 C221 105.9(6) . . ?
C21 P21 C231 110.8(7) . . ?
C211 P21 C231 110.4(6) . . ?
C221 P21 C231 112.3(6) . . ?
C201 C21 P21 112.0(9) . . ?
C22 P22 C261 110.9(7) . . ?
C22 P22 C251 111.0(7) . . ?
C261 P22 C251 107.6(6) . . ?
C22 P22 C241 109.2(7) . . ?
C261 P22 C241 109.9(5) . . ?
C251 P22 C241 108.1(6) . . ?
C204 C22 P22 118.9(10) . . ?
C206 C201 C202 120.0 . . ?
C206 C201 C21 119.9(9) . . ?
C202 C201 C21 119.8(9) . . ?
C201 C202 C203 120.0 . . ?
C204 C203 C202 120.0 . . ?
C203 C204 C205 120.0 . . ?
C203 C204 C22 121.4(9) . . ?
C205 C204 C22 118.5(9) . . ?
C206 C205 C204 120.0 . . ?
C205 C206 C201 120.0 . . ?
C216 C211 C212 120.0 . . ?
C216 C211 P21 119.0(7) . . ?
C212 C211 P21 120.9(7) . . ?
C213 C212 C211 120.0 . . ?
C212 C213 C214 120.0 . . ?
C215 C214 C213 120.0 . . ?
C214 C215 C216 120.0 . . ?
C211 C216 C215 120.0 . . ?
C226 C221 C222 120.0 . . ?
C226 C221 P21 122.0(6) . . ?
C222 C221 P21 117.9(6) . . ?
C223 C222 C221 120.0 . . ?
C224 C223 C222 120.0 . . ?
C223 C224 C225 120.0 . . ?
C224 C225 C226 120.0 . . ?
C221 C226 C225 120.0 . . ?
C232 C231 C236 120.0 . . ?
C232 C231 P21 121.8(7) . . ?
C236 C231 P21 118.2(7) . . ?
C231 C232 C233 120.0 . . ?
C234 C233 C232 119.9 . . ?
C235 C234 C233 120.0 . . ?
C234 C235 C236 120.0 . . ?
C235 C236 C231 120.0 . . ?
C246 C241 C242 120.0 . . ?
C246 C241 P22 120.5(6) . . ?
C242 C241 P22 119.2(6) . . ?
C243 C242 C241 120.0 . . ?
C242 C243 C244 120.0 . . ?
C245 C244 C243 120.0 . . ?
C244 C245 C246 120.0 . . ?
C241 C246 C245 120.0 . . ?
C252 C251 C256 120.0 . . ?
C252 C251 P22 120.3(7) . . ?
C256 C251 P22 119.7(7) . . ?
C251 C252 C253 120.0 . . ?
C254 C253 C252 120.0 . . ?
C253 C254 C255 120.0 . . ?
C256 C255 C254 120.0 . . ?
C255 C256 C251 120.0 . . ?
C262 C261 C266 120.0 . . ?
C262 C261 P22 119.0(6) . . ?
C266 C261 P22 120.9(6) . . ?
C263 C262 C261 120.0 . . ?
C262 C263 C264 120.0 . . ?
C265 C264 C263 120.0 . . ?
C264 C265 C266 120.0 . . ?
C265 C266 C261 120.0 . . ?
C31 P31 C321 109.8(8) . . ?
C31 P31 C311 109.8(7) . . ?
C321 P31 C311 110.6(6) . . ?
C31 P31 C331 111.2(8) . . ?
C321 P31 C331 108.5(6) . . ?
C311 P31 C331 106.8(6) . . ?
C301 C31 P31 114.3(10) . . ?
C32 P32 C361 111.9(8) . . ?
C32 P32 C351 109.8(7) . . ?
C361 P32 C351 109.0(6) . . ?
C32 P32 C341 109.2(8) . . ?
C361 P32 C341 107.6(6) . . ?
C351 P32 C341 109.2(6) . . ?
C304 C32 P32 112.9(10) . . ?
C302 C301 C306 120.0 . . ?
C302 C301 C31 119.8(10) . . ?
C306 C301 C31 120.2(10) . . ?
C301 C302 C303 120.0 . . ?
C302 C303 C304 120.0 . . ?
C303 C304 C305 120.0 . . ?
C303 C304 C32 120.1(10) . . ?
C305 C304 C32 119.9(10) . . ?
C304 C305 C306 120.0 . . ?
C305 C306 C301 120.0 . . ?
C312 C311 C316 120.0 . . ?
C312 C311 P31 121.6(7) . . ?
C316 C311 P31 118.3(7) . . ?
C311 C312 C313 120.0 . . ?
C314 C313 C312 120.0 . . ?
C315 C314 C313 120.0 . . ?
C314 C315 C316 120.0 . . ?
C315 C316 C311 120.0 . . ?
C322 C321 C326 120.0 . . ?
C322 C321 P31 120.7(8) . . ?
C326 C321 P31 119.1(8) . . ?
C321 C322 C323 120.0 . . ?
C324 C323 C322 120.0 . . ?
C323 C324 C325 120.0 . . ?
C326 C325 C324 120.0 . . ?
C325 C326 C321 120.0 . . ?
C336 C331 C332 120.0 . . ?
C336 C331 P31 120.9(8) . . ?
C332 C331 P31 118.9(8) . . ?
C333 C332 C331 120.0 . . ?
C332 C333 C334 120.0 . . ?
C335 C334 C333 120.0 . . ?
C334 C335 C336 120.0 . . ?
C331 C336 C335 120.0 . . ?
C342 C341 C346 120.0 . . ?
C342 C341 P32 121.6(8) . . ?
C346 C341 P32 118.2(8) . . ?
C343 C342 C341 120.0 . . ?
C342 C343 C344 120.0 . . ?
C345 C344 C343 120.0 . . ?
C344 C345 C346 120.0 . . ?
C345 C346 C341 120.0 . . ?
C356 C351 C352 120.0 . . ?
C356 C351 P32 118.8(7) . . ?
C352 C351 P32 121.2(7) . . ?
C353 C352 C351 120.0 . . ?
C352 C353 C354 120.0 . . ?
C353 C354 C355 120.0 . . ?
C354 C355 C356 120.0 . . ?
C351 C356 C355 120.0 . . ?
C366 C361 C362 120.0 . . ?
C366 C361 P32 120.4(7) . . ?
C362 C361 P32 119.5(7) . . ?
C361 C362 C363 120.0 . . ?
C364 C363 C362 120.0 . . ?
C365 C364 C363 120.0 . . ?
C364 C365 C366 120.0 . . ?
C361 C366 C365 120.0 . . ?
C41 P41 C411 107.5(7) . . ?
C41 P41 C431 108.8(7) . . ?
C411 P41 C431 109.4(6) . . ?
C41 P41 C421 113.7(7) . . ?
C411 P41 C421 109.0(6) . . ?
C431 P41 C421 108.4(6) . . ?
C401 C41 P41 117.2(10) . . ?
C42 P42 C451 107.7(8) . . ?
C42 P42 C461 110.2(8) . . ?
C451 P42 C461 112.3(6) . . ?
C42 P42 C441 108.1(8) . . ?
C451 P42 C441 107.3(6) . . ?
C461 P42 C441 111.1(6) . . ?
C404 C42 P42 111.7(11) . . ?
C402 C401 C406 120.0 . . ?
C402 C401 C41 120.8(10) . . ?
C406 C401 C41 119.2(10) . . ?
C403 C402 C401 120.0 . . ?
C402 C403 C404 120.0 . . ?
C405 C404 C403 120.0 . . ?
C405 C404 C42 120.6(11) . . ?
C403 C404 C42 118.9(11) . . ?
C404 C405 C406 120.0 . . ?
C405 C406 C401 120.0 . . ?
C412 C411 C416 120.0 . . ?
C412 C411 P41 120.6(7) . . ?
C416 C411 P41 119.2(7) . . ?
C411 C412 C413 120.0 . . ?
C412 C413 C414 120.0 . . ?
C415 C414 C413 120.0 . . ?
C414 C415 C416 120.0 . . ?
C411 C416 C415 120.0 . . ?
C422 C421 C426 120.0 . . ?
C422 C421 P41 119.7(7) . . ?
C426 C421 P41 120.3(7) . . ?
C421 C422 C423 120.0 . . ?
C424 C423 C422 120.0 . . ?
C425 C424 C423 120.0 . . ?
C426 C425 C424 120.0 . . ?
C425 C426 C421 120.0 . . ?
C432 C431 C436 120.0 . . ?
C432 C431 P41 119.7(6) . . ?
C436 C431 P41 120.2(6) . . ?
C433 C432 C431 120.0 . . ?
C432 C433 C434 120.0 . . ?
C435 C434 C433 120.0 . . ?
C434 C435 C436 120.0 . . ?
C435 C436 C431 120.0 . . ?
C442 C441 C446 120.0 . . ?
C442 C441 P42 122.2(8) . . ?
C446 C441 P42 117.8(8) . . ?
C443 C442 C441 120.0 . . ?
C444 C443 C442 120.0 . . ?
C445 C444 C443 120.0 . . ?
C444 C445 C446 120.0 . . ?
C441 C446 C445 120.0 . . ?
C452 C451 C456 120.0 . . ?
C452 C451 P42 116.9(7) . . ?
C456 C451 P42 123.0(7) . . ?
C451 C452 C453 120.0 . . ?
C454 C453 C452 120.0 . . ?
C455 C454 C453 120.0 . . ?
C454 C455 C456 120.0 . . ?
C451 C456 C455 120.0 . . ?
C462 C461 C466 120.0 . . ?
C462 C461 P42 121.9(7) . . ?
C466 C461 P42 118.0(7) . . ?
C461 C462 C463 120.0 . . ?
C464 C463 C462 120.0 . . ?
C465 C464 C463 120.0 . . ?
C464 C465 C466 120.0 . . ?
C461 C466 C465 120.0 . . ?

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
O1A C11A C12A C13A 178.6(13) . . . . ?
C16A C11A C12A C13A 0.0 . . . . ?
O1A C11A C12A C1A -1.7(16) . . . . ?
C16A C11A C12A C1A 179.7(14) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C1A C12A C13A C14A -179.7(13) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C13A C14A S1A 179.9(8) . . . . ?
C13A C14A C15A C16A 0.0 . . . . ?
S1A C14A C15A C16A -179.9(8) . . . . ?
O1A C11A C16A C15A -178.7(13) . . . . ?
C12A C11A C16A C15A 0.0 . . . . ?
O1A C11A C16A C4A 9.1(15) . . . . ?
C12A C11A C16A C4A -172.3(14) . . . . ?
C14A C15A C16A C11A 0.0 . . . . ?
C14A C15A C16A C4A 172.5(14) . . . . ?
C15A C14A S1A O13A 73.0(8) . . . . ?
C13A C14A S1A O13A -106.9(8) . . . . ?
C15A C14A S1A O11A -166.4(7) . . . . ?
C13A C14A S1A O11A 13.7(8) . . . . ?
C15A C14A S1A O12A -47.0(8) . . . . ?
C13A C14A S1A O12A 133.1(7) . . . . ?
C11A C12A C1A C26A -77.8(17) . . . . ?
C13A C12A C1A C26A 101.9(14) . . . . ?
O2A C21A C22A C23A -175.2(13) . . . . ?
C26A C21A C22A C23A -0.1 . . . . ?
O2A C21A C22A C2A 2.2(16) . . . . ?
C26A C21A C22A C2A 177.4(15) . . . . ?
C21A C22A C23A C24A 0.0 . . . . ?
C2A C22A C23A C24A -177.5(15) . . . . ?
C22A C23A C24A C25A 0.0 . . . . ?
C22A C23A C24A S2A -178.6(8) . . . . ?
C23A C24A C25A C26A 0.0 . . . . ?
S2A C24A C25A C26A 178.5(8) . . . . ?
O2A C21A C26A C25A 175.3(13) . . . . ?
C22A C21A C26A C25A 0.0 . . . . ?
O2A C21A C26A C1A -6.5(15) . . . . ?
C22A C21A C26A C1A 178.2(14) . . . . ?
C24A C25A C26A C21A 0.0 . . . . ?
C24A C25A C26A C1A -178.2(14) . . . . ?
C12A C1A C26A C21A 93.5(15) . . . . ?
C12A C1A C26A C25A -88.4(16) . . . . ?
C25A C24A S2A O22A 108.9(8) . . . . ?
C23A C24A S2A O22A -72.6(8) . . . . ?
C25A C24A S2A O21A -12.1(8) . . . . ?
C23A C24A S2A O21A 166.4(7) . . . . ?
C25A C24A S2A O23A -131.4(8) . . . . ?
C23A C24A S2A O23A 47.2(8) . . . . ?
C21A C22A C2A C36A -96.8(17) . . . . ?
C23A C22A C2A C36A 80.7(18) . . . . ?
O3A C31A C32A C33A 178.7(14) . . . . ?
C36A C31A C32A C33A 0.0 . . . . ?
O3A C31A C32A C3A 0.2(17) . . . . ?
C36A C31A C32A C3A -178.5(16) . . . . ?
C31A C32A C33A C34A 0.0 . . . . ?
C3A C32A C33A C34A 178.5(16) . . . . ?
C32A C33A C34A C35A 0.0 . . . . ?
C32A C33A C34A S3A 172.3(9) . . . . ?
C33A C34A C35A C36A 0.0 . . . . ?
S3A C34A C35A C36A -172.4(9) . . . . ?
O3A C31A C36A C35A -178.6(14) . . . . ?
C32A C31A C36A C35A 0.0 . . . . ?
O3A C31A C36A C2A 3.0(17) . . . . ?
C32A C31A C36A C2A -178.3(16) . . . . ?
C34A C35A C36A C31A 0.0 . . . . ?
C34A C35A C36A C2A 178.3(16) . . . . ?
C22A C2A C36A C31A 82.3(18) . . . . ?
C22A C2A C36A C35A -96.0(17) . . . . ?
C35A C34A S3A O33A 79.2(9) . . . . ?
C33A C34A S3A O33A -93.1(9) . . . . ?
C35A C34A S3A O32A -40.9(10) . . . . ?
C33A C34A S3A O32A 146.7(9) . . . . ?
C35A C34A S3A O31A -160.7(9) . . . . ?
C33A C34A S3A O31A 26.9(10) . . . . ?
C33A C32A C3A C46A 101.8(16) . . . . ?
C31A C32A C3A C46A -79.7(19) . . . . ?
O4A C41A C42A C43A -179.8(14) . . . . ?
C46A C41A C42A C43A 0.0 . . . . ?
O4A C41A C42A C4A -5.2(16) . . . . ?
C46A C41A C42A C4A 174.6(14) . . . . ?
C41A C42A C43A C44A 0.0 . . . . ?
C4A C42A C43A C44A -174.7(14) . . . . ?
C42A C43A C44A C45A 0.0 . . . . ?
C42A C43A C44A S4A 178.0(9) . . . . ?
C43A C44A C45A C46A 0.0 . . . . ?
S4A C44A C45A C46A -178.0(9) . . . . ?
C44A C45A C46A C41A 0.0 . . . . ?
C44A C45A C46A C3A 178.8(15) . . . . ?
O4A C41A C46A C45A 179.8(13) . . . . ?
C42A C41A C46A C45A 0.0 . . . . ?
O4A C41A C46A C3A 1.1(17) . . . . ?
C42A C41A C46A C3A -178.7(15) . . . . ?
C32A C3A C46A C45A -78.0(19) . . . . ?
C32A C3A C46A C41A 100.8(17) . . . . ?
C45A C44A S4A O42A -69.4(9) . . . . ?
C43A C44A S4A O42A 112.6(9) . . . . ?
C45A C44A S4A O41A 169.3(8) . . . . ?
C43A C44A S4A O41A -8.7(9) . . . . ?
C45A C44A S4A O43A 50.3(9) . . . . ?
C43A C44A S4A O43A -127.7(9) . . . . ?
C41A C42A C4A C16A -98.8(16) . . . . ?
C43A C42A C4A C16A 75.8(18) . . . . ?
C11A C16A C4A C42A 76.1(18) . . . . ?
C15A C16A C4A C42A -96.3(16) . . . . ?
O1B C11B C12B C13B 175.0(12) . . . . ?
C16B C11B C12B C13B 0.0 . . . . ?
O1B C11B C12B C1B -8.9(14) . . . . ?
C16B C11B C12B C1B 176.0(13) . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C1B C12B C13B C14B -176.1(12) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C12B C13B C14B S1B -172.4(8) . . . . ?
C13B C14B C15B C16B 0.0 . . . . ?
S1B C14B C15B C16B 172.2(8) . . . . ?
O1B C11B C16B C15B -175.2(12) . . . . ?
C12B C11B C16B C15B 0.0 . . . . ?
O1B C11B C16B C4B 5.9(14) . . . . ?
C12B C11B C16B C4B -178.9(13) . . . . ?
C14B C15B C16B C11B 0.0 . . . . ?
C14B C15B C16B C4B 178.9(13) . . . . ?
C13B C14B S1B O12B -48.0(8) . . . . ?
C15B C14B S1B O12B 139.7(8) . . . . ?
C13B C14B S1B O11B -169.1(7) . . . . ?
C15B C14B S1B O11B 18.6(8) . . . . ?
C13B C14B S1B O13B 71.4(8) . . . . ?
C15B C14B S1B O13B -100.9(8) . . . . ?
C11B C12B C1B C26B -73.5(17) . . . . ?
C13B C12B C1B C26B 102.6(14) . . . . ?
O2B C21B C22B C23B -178.8(13) . . . . ?
C26B C21B C22B C23B 0.0 . . . . ?
O2B C21B C22B C2B 2.4(16) . . . . ?
C26B C21B C22B C2B -178.7(15) . . . . ?
C21B C22B C23B C24B 0.0 . . . . ?
C2B C22B C23B C24B 178.7(14) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C22B C23B C24B S2B 178.8(9) . . . . ?
C23B C24B C25B C26B 0.0 . . . . ?
S2B C24B C25B C26B -178.8(9) . . . . ?
C24B C25B C26B C21B 0.0 . . . . ?
C24B C25B C26B C1B -176.2(14) . . . . ?
O2B C21B C26B C25B 178.8(13) . . . . ?
C22B C21B C26B C25B 0.0 . . . . ?
O2B C21B C26B C1B -5.0(15) . . . . ?
C22B C21B C26B C1B 176.1(14) . . . . ?
C12B C1B C26B C25B -91.4(15) . . . . ?
C12B C1B C26B C21B 92.4(15) . . . . ?
C23B C24B S2B O22B -72.2(10) . . . . ?
C25B C24B S2B O22B 106.5(10) . . . . ?
C23B C24B S2B O21B 167.2(9) . . . . ?
C25B C24B S2B O21B -14.0(10) . . . . ?
C23B C24B S2B O23B 48.6(10) . . . . ?
C25B C24B S2B O23B -132.6(10) . . . . ?
C23B C22B C2B C36B 92.4(17) . . . . ?
C21B C22B C2B C36B -88.8(17) . . . . ?
O3B C31B C32B C33B 177.4(13) . . . . ?
C36B C31B C32B C33B 0.0 . . . . ?
O3B C31B C32B C3B -7.7(15) . . . . ?
C36B C31B C32B C3B 174.9(14) . . . . ?
C31B C32B C33B C34B 0.0 . . . . ?
C3B C32B C33B C34B -175.0(14) . . . . ?
C32B C33B C34B C35B 0.0 . . . . ?
C32B C33B C34B S3B -177.0(10) . . . . ?
C33B C34B C35B C36B 0.0 . . . . ?
S3B C34B C35B C36B 177.0(10) . . . . ?
C34B C35B C36B C31B 0.0 . . . . ?
C34B C35B C36B C2B 177.8(14) . . . . ?
O3B C31B C36B C35B -177.3(14) . . . . ?
C32B C31B C36B C35B 0.0 . . . . ?
O3B C31B C36B C2B 5.0(16) . . . . ?
C32B C31B C36B C2B -177.7(15) . . . . ?
C22B C2B C36B C35B -98.6(16) . . . . ?
C22B C2B C36B C31B 79.2(18) . . . . ?
C33B C34B S3B O32B -85.8(11) . . . . ?
C35B C34B S3B O32B 97.2(12) . . . . ?
C33B C34B S3B O31B 153.7(11) . . . . ?
C35B C34B S3B O31B -23.3(12) . . . . ?
C33B C34B S3B O33B 34.0(12) . . . . ?
C35B C34B S3B O33B -143.0(12) . . . . ?
C31B C32B C3B C46B -79.4(16) . . . . ?
C33B C32B C3B C46B 95.6(14) . . . . ?
O4B C41B C42B C43B 174.4(12) . . . . ?
C46B C41B C42B C43B 0.0 . . . . ?
O4B C41B C42B C4B -8.3(14) . . . . ?
C46B C41B C42B C4B 177.4(13) . . . . ?
C41B C42B C43B C44B 0.0 . . . . ?
C4B C42B C43B C44B -177.4(13) . . . . ?
C42B C43B C44B C45B 0.0 . . . . ?
C42B C43B C44B S4B -174.7(8) . . . . ?
C43B C44B C45B C46B 0.0 . . . . ?
S4B C44B C45B C46B 174.8(8) . . . . ?
O4B C41B C46B C45B -174.5(12) . . . . ?
C42B C41B C46B C45B 0.0 . . . . ?
O4B C41B C46B C3B 8.9(14) . . . . ?
C42B C41B C46B C3B -176.6(13) . . . . ?
C44B C45B C46B C41B 0.0 . . . . ?
C44B C45B C46B C3B 176.6(13) . . . . ?
C32B C3B C46B C41B 102.2(14) . . . . ?
C32B C3B C46B C45B -74.4(16) . . . . ?
C45B C44B S4B O43B 39.7(9) . . . . ?
C43B C44B S4B O43B -145.6(8) . . . . ?
C45B C44B S4B O42B -81.8(8) . . . . ?
C43B C44B S4B O42B 92.9(8) . . . . ?
C45B C44B S4B O41B 159.4(8) . . . . ?
C43B C44B S4B O41B -25.9(9) . . . . ?
C11B C16B C4B C42B 72.9(17) . . . . ?
C15B C16B C4B C42B -106.1(14) . . . . ?
C43B C42B C4B C16B 77.6(16) . . . . ?
C41B C42B C4B C16B -99.8(15) . . . . ?
O1C C11C C12C C13C 173.7(15) . . . . ?
C16C C11C C12C C13C 0.0 . . . . ?
O1C C11C C12C C1C -8.0(17) . . . . ?
C16C C11C C12C C1C 178.3(15) . . . . ?
C11C C12C C13C C14C 0.0 . . . . ?
C1C C12C C13C C14C -178.2(17) . . . . ?
C12C C13C C14C C15C 0.0 . . . . ?
C12C C13C C14C S1C -167.5(9) . . . . ?
C13C C14C C15C C16C 0.0 . . . . ?
S1C C14C C15C C16C 167.2(9) . . . . ?
O1C C11C C16C C15C -174.0(14) . . . . ?
C12C C11C C16C C15C 0.0 . . . . ?
O1C C11C C16C C4C 10.3(16) . . . . ?
C12C C11C C16C C4C -175.8(15) . . . . ?
C14C C15C C16C C11C 0.0 . . . . ?
C14C C15C C16C C4C 176.0(14) . . . . ?
C15C C14C S1C O13C 39.2(10) . . . . ?
C13C C14C S1C O13C -153.5(9) . . . . ?
C15C C14C S1C O11C 159.6(9) . . . . ?
C13C C14C S1C O11C -33.0(10) . . . . ?
C15C C14C S1C O12C -81.6(9) . . . . ?
C13C C14C S1C O12C 85.8(9) . . . . ?
C13C C12C C1C C26C 103.8(17) . . . . ?
C11C C12C C1C C26C -74.5(19) . . . . ?
O2C C21C C22C C23C 176.2(15) . . . . ?
C26C C21C C22C C23C 0.0 . . . . ?
O2C C21C C22C C2C -7.6(18) . . . . ?
C26C C21C C22C C2C 176.1(17) . . . . ?
C21C C22C C23C C24C 0.0 . . . . ?
C2C C22C C23C C24C -176.2(16) . . . . ?
C22C C23C C24C C25C 0.0 . . . . ?
C22C C23C C24C S2C -176.2(10) . . . . ?
C23C C24C C25C C26C 0.0 . . . . ?
S2C C24C C25C C26C 176.4(10) . . . . ?
C24C C25C C26C C21C 0.0 . . . . ?
C24C C25C C26C C1C -178.5(16) . . . . ?
O2C C21C C26C C25C -176.2(15) . . . . ?
C22C C21C C26C C25C 0.0 . . . . ?
O2C C21C C26C C1C 2.3(17) . . . . ?
C22C C21C C26C C1C 178.5(16) . . . . ?
C12C C1C C26C C25C -74.0(19) . . . . ?
C12C C1C C26C C21C 107.5(16) . . . . ?
C23C C24C S2C O22C -53.4(12) . . . . ?
C25C C24C S2C O22C 130.3(11) . . . . ?
C23C C24C S2C O23C 69.4(12) . . . . ?
C25C C24C S2C O23C -106.9(11) . . . . ?
C23C C24C S2C O21C -172.1(12) . . . . ?
C25C C24C S2C O21C 11.6(12) . . . . ?
C21C C22C C2C C36C -101.4(18) . . . . ?
C23C C22C C2C C36C 75(2) . . . . ?
O3C C31C C32C C33C 177.8(16) . . . . ?
C36C C31C C32C C33C 0.0 . . . . ?
O3C C31C C32C C3C -1(2) . . . . ?
C36C C31C C32C C3C -178.5(18) . . . . ?
C31C C32C C33C C34C 0.0 . . . . ?
C3C C32C C33C C34C 178.6(17) . . . . ?
C32C C33C C34C C35C 0.0 . . . . ?
C32C C33C C34C S3C -169.0(12) . . . . ?
C33C C34C C35C C36C 0.0 . . . . ?
S3C C34C C35C C36C 169.2(12) . . . . ?
C34C C35C C36C C31C 0.0 . . . . ?
C34C C35C C36C C2C 174.8(17) . . . . ?
O3C C31C C36C C35C -177.8(15) . . . . ?
C32C C31C C36C C35C 0.0 . . . . ?
O3C C31C C36C C2C 7.3(18) . . . . ?
C32C C31C C36C C2C -174.9(17) . . . . ?
C22C C2C C36C C35C -97.8(18) . . . . ?
C22C C2C C36C C31C 77(2) . . . . ?
C33C C34C S3C O32C -70.4(13) . . . . ?
C35C C34C S3C O32C 120.5(12) . . . . ?
C33C C34C S3C O33C 49.9(13) . . . . ?
C35C C34C S3C O33C -119.2(12) . . . . ?
C33C C34C S3C O31C 169.3(12) . . . . ?
C35C C34C S3C O31C 0.2(13) . . . . ?
C31C C32C C3C C46C -80(2) . . . . ?
C33C C32C C3C C46C 101.4(17) . . . . ?
O4C C41C C42C C43C -178.7(15) . . . . ?
C46C C41C C42C C43C 0.0 . . . . ?
O4C C41C C42C C4C 5.5(17) . . . . ?
C46C C41C C42C C4C -175.7(15) . . . . ?
C41C C42C C43C C44C 0.0 . . . . ?
C4C C42C C43C C44C 175.8(15) . . . . ?
C42C C43C C44C C45C 0.0 . . . . ?
C42C C43C C44C S4C -173.3(11) . . . . ?
C43C C44C C45C C46C 0.0 . . . . ?
S4C C44C C45C C46C 173.2(11) . . . . ?
O4C C41C C46C C45C 178.8(14) . . . . ?
C42C C41C C46C C45C 0.0 . . . . ?
O4C C41C C46C C3C -1.4(17) . . . . ?
C42C C41C C46C C3C 179.9(16) . . . . ?
C44C C45C C46C C41C 0.0 . . . . ?
C44C C45C C46C C3C -179.9(15) . . . . ?
C32C C3C C46C C41C 85.7(19) . . . . ?
C32C C3C C46C C45C -94.4(18) . . . . ?
C43C C44C S4C O41C -167.4(12) . . . . ?
C45C C44C S4C O41C 19.4(12) . . . . ?
C43C C44C S4C O42C -46.5(12) . . . . ?
C45C C44C S4C O42C 140.2(12) . . . . ?
C43C C44C S4C O43C 72.8(12) . . . . ?
C45C C44C S4C O43C -100.5(12) . . . . ?
C43C C42C C4C C16C 96.0(16) . . . . ?
C41C C42C C4C C16C -88.3(17) . . . . ?
C11C C16C C4C C42C 71.6(19) . . . . ?
C15C C16C C4C C42C -104.3(16) . . . . ?
C131 P11 C11 C101 -54.3(15) . . . . ?
C121 P11 C11 C101 -172.0(12) . . . . ?
C111 P11 C11 C101 70.1(14) . . . . ?
P11 C11 C101 C106 -89(2) . . . . ?
P11 C11 C101 C102 90.8(19) . . . . ?
C106 C101 C102 C106 1(3) . . . 2_765 ?
C11 C101 C102 C106 -179.3(15) . . . 2_765 ?
C102 C101 C106 C102 -1(3) . . . 2_765 ?
C11 C101 C106 C102 179.3(16) . . . 2_765 ?
C11 P11 C111 C112 -67.9(10) . . . . ?
C131 P11 C111 C112 55.0(10) . . . . ?
C121 P11 C111 C112 172.7(8) . . . . ?
C11 P11 C111 C116 113.0(9) . . . . ?
C131 P11 C111 C116 -124.2(8) . . . . ?
C121 P11 C111 C116 -6.4(10) . . . . ?
C116 C111 C112 C113 0.1 . . . . ?
P11 C111 C112 C113 -179.1(10) . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C115 0.0 . . . . ?
C113 C114 C115 C116 0.0 . . . . ?
C114 C115 C116 C111 0.0 . . . . ?
C112 C111 C116 C115 0.0 . . . . ?
P11 C111 C116 C115 179.1(9) . . . . ?
C11 P11 C121 C126 155.7(10) . . . . ?
C131 P11 C121 C126 36.9(11) . . . . ?
C111 P11 C121 C126 -83.7(9) . . . . ?
C11 P11 C121 C122 -29.4(11) . . . . ?
C131 P11 C121 C122 -148.1(9) . . . . ?
C111 P11 C121 C122 91.3(9) . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
P11 C121 C122 C123 -174.9(11) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
P11 C121 C126 C125 175.0(11) . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C11 P11 C131 C136 126.3(11) . . . . ?
C121 P11 C131 C136 -115.0(10) . . . . ?
C111 P11 C131 C136 2.3(12) . . . . ?
C11 P11 C131 C132 -50.2(12) . . . . ?
C121 P11 C131 C132 68.6(11) . . . . ?
C111 P11 C131 C132 -174.1(9) . . . . ?
C136 C131 C132 C133 -0.1 . . . . ?
P11 C131 C132 C133 176.4(13) . . . . ?
C131 C132 C133 C134 0.0 . . . . ?
C132 C133 C134 C135 0.0 . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C132 C131 C136 C135 0.0 . . . . ?
P11 C131 C136 C135 -176.3(13) . . . . ?
C134 C135 C136 C131 0.0 . . . . ?
C211 P21 C21 C201 176.0(10) . . . . ?
C221 P21 C21 C201 -69.2(12) . . . . ?
C231 P21 C21 C201 54.1(13) . . . . ?
C261 P22 C22 C204 51.8(13) . . . . ?
C251 P22 C22 C204 -67.8(13) . . . . ?
C241 P22 C22 C204 173.1(10) . . . . ?
P21 C21 C201 C206 -104.7(10) . . . . ?
P21 C21 C201 C202 69.6(13) . . . . ?
C206 C201 C202 C203 0.0 . . . . ?
C21 C201 C202 C203 -174.3(10) . . . . ?
C201 C202 C203 C204 0.0 . . . . ?
C202 C203 C204 C205 0.0 . . . . ?
C202 C203 C204 C22 175.8(10) . . . . ?
P22 C22 C204 C203 -80.4(13) . . . . ?
P22 C22 C204 C205 95.4(12) . . . . ?
C203 C204 C205 C206 0.0 . . . . ?
C22 C204 C205 C206 -175.9(10) . . . . ?
C204 C205 C206 C201 0.0 . . . . ?
C202 C201 C206 C205 0.0 . . . . ?
C21 C201 C206 C205 174.3(10) . . . . ?
C21 P21 C211 C216 158.8(8) . . . . ?
C221 P21 C211 C216 42.7(8) . . . . ?
C231 P21 C211 C216 -79.1(8) . . . . ?
C21 P21 C211 C212 -16.4(10) . . . . ?
C221 P21 C211 C212 -132.5(7) . . . . ?
C231 P21 C211 C212 105.7(8) . . . . ?
C216 C211 C212 C213 0.0 . . . . ?
P21 C211 C212 C213 175.1(9) . . . . ?
C211 C212 C213 C214 0.0 . . . . ?
C212 C213 C214 C215 0.0 . . . . ?
C213 C214 C215 C216 0.0 . . . . ?
C212 C211 C216 C215 0.0 . . . . ?
P21 C211 C216 C215 -175.2(9) . . . . ?
C214 C215 C216 C211 0.0 . . . . ?
C21 P21 C221 C226 105.3(8) . . . . ?
C211 P21 C221 C226 -137.8(7) . . . . ?
C231 P21 C221 C226 -17.2(9) . . . . ?
C21 P21 C221 C222 -74.4(8) . . . . ?
C211 P21 C221 C222 42.6(8) . . . . ?
C231 P21 C221 C222 163.1(6) . . . . ?
C226 C221 C222 C223 0.0 . . . . ?
P21 C221 C222 C223 179.6(8) . . . . ?
C221 C222 C223 C224 0.0 . . . . ?
C222 C223 C224 C225 0.0 . . . . ?
C223 C224 C225 C226 0.0 . . . . ?
C222 C221 C226 C225 0.0 . . . . ?
P21 C221 C226 C225 -179.6(8) . . . . ?
C224 C225 C226 C221 0.0 . . . . ?
C21 P21 C231 C232 -56.3(10) . . . . ?
C211 P21 C231 C232 -177.5(7) . . . . ?
C221 P21 C231 C232 64.5(9) . . . . ?
C21 P21 C231 C236 120.5(9) . . . . ?
C211 P21 C231 C236 -0.7(9) . . . . ?
C221 P21 C231 C236 -118.6(7) . . . . ?
C236 C231 C232 C233 0.0 . . . . ?
P21 C231 C232 C233 176.8(10) . . . . ?
C231 C232 C233 C234 0.0 . . . . ?
C232 C233 C234 C235 0.0 . . . . ?
C233 C234 C235 C236 0.0 . . . . ?
C234 C235 C236 C231 0.0 . . . . ?
C232 C231 C236 C235 0.0 . . . . ?
P21 C231 C236 C235 -176.9(9) . . . . ?
C22 P22 C241 C246 -166.6(8) . . . . ?
C261 P22 C241 C246 -44.7(8) . . . . ?
C251 P22 C241 C246 72.5(8) . . . . ?
C22 P22 C241 C242 19.6(9) . . . . ?
C261 P22 C241 C242 141.5(7) . . . . ?
C251 P22 C241 C242 -101.3(7) . . . . ?
C246 C241 C242 C243 0.0 . . . . ?
P22 C241 C242 C243 173.8(8) . . . . ?
C241 C242 C243 C244 0.0 . . . . ?
C242 C243 C244 C245 0.0 . . . . ?
C243 C244 C245 C246 0.0 . . . . ?
C242 C241 C246 C245 0.0 . . . . ?
P22 C241 C246 C245 -173.7(9) . . . . ?
C244 C245 C246 C241 0.0 . . . . ?
C22 P22 C251 C252 -18.4(9) . . . . ?
C261 P22 C251 C252 -139.9(7) . . . . ?
C241 P22 C251 C252 101.4(7) . . . . ?
C22 P22 C251 C256 162.2(8) . . . . ?
C261 P22 C251 C256 40.7(8) . . . . ?
C241 P22 C251 C256 -78.0(8) . . . . ?
C256 C251 C252 C253 0.0 . . . . ?
P22 C251 C252 C253 -179.5(9) . . . . ?
C251 C252 C253 C254 0.0 . . . . ?
C252 C253 C254 C255 0.0 . . . . ?
C253 C254 C255 C256 0.0 . . . . ?
C254 C255 C256 C251 0.0 . . . . ?
C252 C251 C256 C255 0.0 . . . . ?
P22 C251 C256 C255 179.4(8) . . . . ?
C22 P22 C261 C262 -88.5(8) . . . . ?
C251 P22 C261 C262 33.1(8) . . . . ?
C241 P22 C261 C262 150.6(6) . . . . ?
C22 P22 C261 C266 95.6(8) . . . . ?
C251 P22 C261 C266 -142.9(7) . . . . ?
C241 P22 C261 C266 -25.3(8) . . . . ?
C266 C261 C262 C263 0.0 . . . . ?
P22 C261 C262 C263 -176.0(8) . . . . ?
C261 C262 C263 C264 0.0 . . . . ?
C262 C263 C264 C265 0.1 . . . . ?
C263 C264 C265 C266 0.0 . . . . ?
C264 C265 C266 C261 0.0 . . . . ?
C262 C261 C266 C265 0.0 . . . . ?
P22 C261 C266 C265 175.9(8) . . . . ?
C321 P31 C31 C301 -49.4(14) . . . . ?
C311 P31 C31 C301 -171.2(11) . . . . ?
C331 P31 C31 C301 70.7(14) . . . . ?
C361 P32 C32 C304 70.4(13) . . . . ?
C351 P32 C32 C304 -50.8(14) . . . . ?
C341 P32 C32 C304 -170.6(11) . . . . ?
P31 C31 C301 C302 93.7(12) . . . . ?
P31 C31 C301 C306 -85.7(13) . . . . ?
C306 C301 C302 C303 0.0 . . . . ?
C31 C301 C302 C303 -179.4(11) . . . . ?
C301 C302 C303 C304 0.0 . . . . ?
C302 C303 C304 C305 0.0 . . . . ?
C302 C303 C304 C32 179.0(11) . . . . ?
P32 C32 C304 C303 -85.5(13) . . . . ?
P32 C32 C304 C305 93.5(12) . . . . ?
C303 C304 C305 C306 0.0 . . . . ?
C32 C304 C305 C306 -179.1(11) . . . . ?
C304 C305 C306 C301 0.0 . . . . ?
C302 C301 C306 C305 0.0 . . . . ?
C31 C301 C306 C305 179.4(11) . . . . ?
C31 P31 C311 C312 17.9(10) . . . . ?
C321 P31 C311 C312 -103.4(8) . . . . ?
C331 P31 C311 C312 138.7(8) . . . . ?
C31 P31 C311 C316 -160.4(9) . . . . ?
C321 P31 C311 C316 78.3(8) . . . . ?
C331 P31 C311 C316 -39.6(9) . . . . ?
C316 C311 C312 C313 0.0 . . . . ?
P31 C311 C312 C313 -178.3(9) . . . . ?
C311 C312 C313 C314 0.0 . . . . ?
C312 C313 C314 C315 0.0 . . . . ?
C313 C314 C315 C316 0.0 . . . . ?
C314 C315 C316 C311 0.0 . . . . ?
C312 C311 C316 C315 0.0 . . . . ?
P31 C311 C316 C315 178.3(9) . . . . ?
C31 P31 C321 C322 -95.8(10) . . . . ?
C311 P31 C321 C322 25.6(10) . . . . ?
C331 P31 C321 C322 142.5(8) . . . . ?
C31 P31 C321 C326 78.5(10) . . . . ?
C311 P31 C321 C326 -160.1(7) . . . . ?
C331 P31 C321 C326 -43.2(9) . . . . ?
C326 C321 C322 C323 0.0 . . . . ?
P31 C321 C322 C323 174.2(10) . . . . ?
C321 C322 C323 C324 0.0 . . . . ?
C322 C323 C324 C325 0.0 . . . . ?
C323 C324 C325 C326 0.0 . . . . ?
C324 C325 C326 C321 0.0 . . . . ?
C322 C321 C326 C325 0.0 . . . . ?
P31 C321 C326 C325 -174.3(9) . . . . ?
C31 P31 C331 C336 -149.1(8) . . . . ?
C321 P31 C331 C336 -28.2(9) . . . . ?
C311 P31 C331 C336 91.1(8) . . . . ?
C31 P31 C331 C332 37.1(10) . . . . ?
C321 P31 C331 C332 157.9(7) . . . . ?
C311 P31 C331 C332 -82.7(8) . . . . ?
C336 C331 C332 C333 0.0 . . . . ?
P31 C331 C332 C333 173.9(9) . . . . ?
C331 C332 C333 C334 0.0 . . . . ?
C332 C333 C334 C335 0.0 . . . . ?
C333 C334 C335 C336 0.0 . . . . ?
C332 C331 C336 C335 0.0 . . . . ?
P31 C331 C336 C335 -173.8(9) . . . . ?
C334 C335 C336 C331 0.0 . . . . ?
C32 P32 C341 C342 6.8(11) . . . . ?
C361 P32 C341 C342 128.5(8) . . . . ?
C351 P32 C341 C342 -113.3(8) . . . . ?
C32 P32 C341 C346 -167.8(9) . . . . ?
C361 P32 C341 C346 -46.1(9) . . . . ?
C351 P32 C341 C346 72.0(8) . . . . ?
C346 C341 C342 C343 0.0 . . . . ?
P32 C341 C342 C343 -174.5(10) . . . . ?
C341 C342 C343 C344 0.0 . . . . ?
C342 C343 C344 C345 0.0 . . . . ?
C343 C344 C345 C346 0.0 . . . . ?
C344 C345 C346 C341 0.0 . . . . ?
C342 C341 C346 C345 0.0 . . . . ?
P32 C341 C346 C345 174.7(9) . . . . ?
C32 P32 C351 C356 80.7(9) . . . . ?
C361 P32 C351 C356 -42.2(9) . . . . ?
C341 P32 C351 C356 -159.5(7) . . . . ?
C32 P32 C351 C352 -97.9(9) . . . . ?
C361 P32 C351 C352 139.1(8) . . . . ?
C341 P32 C351 C352 21.8(9) . . . . ?
C356 C351 C352 C353 0.1 . . . . ?
P32 C351 C352 C353 178.7(9) . . . . ?
C351 C352 C353 C354 -0.1 . . . . ?
C352 C353 C354 C355 0.1 . . . . ?
C353 C354 C355 C356 0.0 . . . . ?
C352 C351 C356 C355 0.0 . . . . ?
P32 C351 C356 C355 -178.7(9) . . . . ?
C354 C355 C356 C351 0.0 . . . . ?
C32 P32 C361 C366 -149.9(8) . . . . ?
C351 P32 C361 C366 -28.2(9) . . . . ?
C341 P32 C361 C366 90.1(8) . . . . ?
C32 P32 C361 C362 32.9(10) . . . . ?
C351 P32 C361 C362 154.6(7) . . . . ?
C341 P32 C361 C362 -87.1(8) . . . . ?
C366 C361 C362 C363 0.0 . . . . ?
P32 C361 C362 C363 177.2(9) . . . . ?
C361 C362 C363 C364 0.0 . . . . ?
C362 C363 C364 C365 0.0 . . . . ?
C363 C364 C365 C366 0.0 . . . . ?
C362 C361 C366 C365 0.0 . . . . ?
P32 C361 C366 C365 -177.2(9) . . . . ?
C364 C365 C366 C361 0.0 . . . . ?
C411 P41 C41 C401 173.6(11) . . . . ?
C431 P41 C41 C401 55.2(13) . . . . ?
C421 P41 C41 C401 -65.6(14) . . . . ?
C451 P42 C42 C404 -72.4(14) . . . . ?
C461 P42 C42 C404 50.4(14) . . . . ?
C441 P42 C42 C404 171.9(11) . . . . ?
P41 C41 C401 C402 96.0(12) . . . . ?
P41 C41 C401 C406 -84.3(13) . . . . ?
C406 C401 C402 C403 0.0 . . . . ?
C41 C401 C402 C403 179.8(11) . . . . ?
C401 C402 C403 C404 0.0 . . . . ?
C402 C403 C404 C405 0.0 . . . . ?
C402 C403 C404 C42 171.5(11) . . . . ?
P42 C42 C404 C405 71.9(14) . . . . ?
P42 C42 C404 C403 -99.6(12) . . . . ?
C403 C404 C405 C406 0.0 . . . . ?
C42 C404 C405 C406 -171.4(11) . . . . ?
C404 C405 C406 C401 0.0 . . . . ?
C402 C401 C406 C405 0.0 . . . . ?
C41 C401 C406 C405 -179.8(11) . . . . ?
C41 P41 C411 C412 17.1(9) . . . . ?
C431 P41 C411 C412 135.1(7) . . . . ?
C421 P41 C411 C412 -106.6(7) . . . . ?
C41 P41 C411 C416 -166.9(8) . . . . ?
C431 P41 C411 C416 -48.9(8) . . . . ?
C421 P41 C411 C416 69.5(8) . . . . ?
C416 C411 C412 C413 0.0 . . . . ?
P41 C411 C412 C413 176.0(9) . . . . ?
C411 C412 C413 C414 0.0 . . . . ?
C412 C413 C414 C415 0.0 . . . . ?
C413 C414 C415 C416 0.0 . . . . ?
C412 C411 C416 C415 0.0 . . . . ?
P41 C411 C416 C415 -176.0(9) . . . . ?
C414 C415 C416 C411 0.0 . . . . ?
C41 P41 C421 C422 -20.2(9) . . . . ?
C411 P41 C421 C422 99.8(7) . . . . ?
C431 P41 C421 C422 -141.2(7) . . . . ?
C41 P41 C421 C426 160.9(8) . . . . ?
C411 P41 C421 C426 -79.1(8) . . . . ?
C431 P41 C421 C426 39.9(8) . . . . ?
C426 C421 C422 C423 0.0 . . . . ?
P41 C421 C422 C423 -178.8(8) . . . . ?
C421 C422 C423 C424 -0.1 . . . . ?
C422 C423 C424 C425 0.0 . . . . ?
C423 C424 C425 C426 0.0 . . . . ?
C424 C425 C426 C421 0.0 . . . . ?
C422 C421 C426 C425 0.0 . . . . ?
P41 C421 C426 C425 178.9(9) . . . . ?
C41 P41 C431 C432 89.9(8) . . . . ?
C411 P41 C431 C432 -27.3(8) . . . . ?
C421 P41 C431 C432 -146.1(7) . . . . ?
C41 P41 C431 C436 -93.1(8) . . . . ?
C411 P41 C431 C436 149.7(7) . . . . ?
C421 P41 C431 C436 30.9(8) . . . . ?
C436 C431 C432 C433 0.0 . . . . ?
P41 C431 C432 C433 177.0(9) . . . . ?
C431 C432 C433 C434 0.0 . . . . ?
C432 C433 C434 C435 0.0 . . . . ?
C433 C434 C435 C436 0.0 . . . . ?
C434 C435 C436 C431 0.0 . . . . ?
C432 C431 C436 C435 0.0 . . . . ?
P41 C431 C436 C435 -177.0(9) . . . . ?
C42 P42 C441 C442 -9.3(11) . . . . ?
C451 P42 C441 C442 -125.2(8) . . . . ?
C461 P42 C441 C442 111.7(8) . . . . ?
C42 P42 C441 C446 169.5(9) . . . . ?
C451 P42 C441 C446 53.6(9) . . . . ?
C461 P42 C441 C446 -69.5(9) . . . . ?
C446 C441 C442 C443 0.0 . . . . ?
P42 C441 C442 C443 178.8(10) . . . . ?
C441 C442 C443 C444 0.0 . . . . ?
C442 C443 C444 C445 0.0 . . . . ?
C443 C444 C445 C446 0.0 . . . . ?
C442 C441 C446 C445 0.0 . . . . ?
P42 C441 C446 C445 -178.9(10) . . . . ?
C444 C445 C446 C441 0.0 . . . . ?
C42 P42 C451 C452 -68.4(9) . . . . ?
C461 P42 C451 C452 170.1(7) . . . . ?
C441 P42 C451 C452 47.8(9) . . . . ?
C42 P42 C451 C456 112.2(9) . . . . ?
C461 P42 C451 C456 -9.4(9) . . . . ?
C441 P42 C451 C456 -131.7(8) . . . . ?
C456 C451 C452 C453 0.0 . . . . ?
P42 C451 C452 C453 -179.4(9) . . . . ?
C451 C452 C453 C454 0.0 . . . . ?
C452 C453 C454 C455 0.0 . . . . ?
C453 C454 C455 C456 0.0 . . . . ?
C452 C451 C456 C455 0.0 . . . . ?
P42 C451 C456 C455 179.4(9) . . . . ?
C454 C455 C456 C451 0.0 . . . . ?
C42 P42 C461 C462 -62.3(10) . . . . ?
C451 P42 C461 C462 57.7(9) . . . . ?
C441 P42 C461 C462 177.8(8) . . . . ?
C42 P42 C461 C466 114.4(9) . . . . ?
C451 P42 C461 C466 -125.5(7) . . . . ?
C441 P42 C461 C466 -5.4(9) . . . . ?
C466 C461 C462 C463 0.0 . . . . ?
P42 C461 C462 C463 176.6(10) . . . . ?
C461 C462 C463 C464 0.0 . . . . ?
C462 C463 C464 C465 0.0 . . . . ?
C463 C464 C465 C466 0.0 . . . . ?
C462 C461 C466 C465 0.0 . . . . ?
P42 C461 C466 C465 -176.8(9) . . . . ?
C464 C465 C466 C461 0.0 . . . . ?

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
O1A H1A O2A 0.84 1.70 2.53(2) 168.3 .
O2A H2A O3A 0.84 1.83 2.64(2) 161.7 .
O3A H3A O4A 0.84 1.91 2.73(2) 161.7 .
O4A H4A O1A 0.84 1.93 2.73(2) 160.4 .
O1B H1B O2B 0.84 1.66 2.486(17) 166.5 .
O2B H2B O3B 0.84 1.70 2.512(18) 161.1 .
O3B H3B O4B 0.84 2.01 2.835(19) 167.1 .
O4B H4B O1B 0.84 1.99 2.775(17) 155.6 .
O1C H1C O2C 0.84 1.99 2.81(2) 164.1 .
O2C H2C O3C 0.84 1.97 2.77(2) 158.2 .
O3C H3C O4C 0.84 1.65 2.49(2) 171.2 .
O4C H4C O1C 0.84 1.64 2.46(2) 165.5 .

_diffrn_measured_fraction_theta_max 0.937
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.937
_refine_diff_density_max         1.209
_refine_diff_density_min         -1.106
_refine_diff_density_rms         0.173

# Attachment 'Compound4.CIF'

data_compound-4
_database_code_depnum_ccdc_archive 'CCDC 642645'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C28 H20 O14 S4), C44 H38 P2, Er2, 38(H2 O)'
_chemical_formula_sum            'C100 H154 Er2 O70 P2 S8'
_chemical_formula_weight         3129.17

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Er Er -0.2586 4.9576 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.570(2)
_cell_length_b                   21.425(3)
_cell_length_c                   22.794(4)
_cell_angle_alpha                75.66(2)
_cell_angle_beta                 84.20(1)
_cell_angle_gamma                77.09(1)
_cell_volume                     7172(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    29798
_cell_measurement_theta_min      2.554
_cell_measurement_theta_max      26.885

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3216
_exptl_absorpt_coefficient_mu    1.394
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5855
_exptl_absorpt_correction_T_max  0.8181
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Jun 12 2006,17:01:16)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S, Sapphire CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            114182
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.1147
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         26.88
_reflns_number_total             27624
_reflns_number_gt                14160
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.5 (release 12-06-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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^)+(0.1500P)^2^+150.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         27624
_refine_ls_number_parameters     1506
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2145
_refine_ls_R_factor_gt           0.1508
_refine_ls_wR_factor_ref         0.4061
_refine_ls_wR_factor_gt          0.3791
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Er1 Er 0.57118(7) -0.03284(5) 0.35305(4) 0.0722(3) Uani 0.90 1 d P . .
O1W O 0.6236(14) 0.0461(11) 0.3755(10) 0.064(6) Uiso 0.50 1 d P A 1
O2W O 0.4897(14) 0.0627(10) 0.3015(10) 0.058(5) Uiso 0.50 1 d P A 1
O3W O 0.4382(13) -0.0736(9) 0.3551(9) 0.052(5) Uiso 0.50 1 d P A 1
O1W' O 0.583(3) 0.0845(19) 0.2984(18) 0.136(12) Uiso 0.50 1 d P A 2
O2W' O 0.438(3) 0.041(2) 0.340(2) 0.168(16) Uiso 0.50 1 d P A 2
Er1' Er 0.5140(7) -0.0750(5) 0.3862(5) 0.092(3) Uiso 0.10 1 d P A 3
O4W O 0.4808(17) -0.0067(13) 0.4369(12) 0.080(7) Uiso 0.50 1 d P A .
O5W O 0.6527(12) -0.0911(9) 0.4374(8) 0.122(5) Uiso 1 1 d . A .
O6W O 0.7174(10) -0.0448(8) 0.3118(7) 0.107(5) Uiso 1 1 d . A .
O7W O 0.5595(12) -0.0357(9) 0.2523(8) 0.120(5) Uiso 1 1 d . A .
O8W O 0.6091(9) -0.1453(7) 0.3489(6) 0.092(4) Uiso 1 1 d . A .
Er2 Er 0.05020(9) -0.06836(7) 0.21243(7) 0.0967(6) Uani 0.75 1 d P . .
O9W O 0.1756(18) -0.1143(13) 0.2473(12) 0.088(8) Uiso 0.50 1 d P B 1
O9W' O 0.124(3) -0.181(2) 0.290(2) 0.157(15) Uiso 0.50 1 d P B 2
O10W O 0.0948(13) 0.0197(10) 0.2362(9) 0.140(6) Uiso 1 1 d . B .
O11W O -0.0782(9) 0.0143(7) 0.2187(6) 0.092(4) Uiso 1 1 d . B .
O12W O 0.0089(9) -0.0820(7) 0.3165(6) 0.090(4) Uiso 1 1 d . B .
O13W O -0.031(2) -0.0298(15) 0.1159(14) 0.145(10) Uiso 0.67 1 d P B .
O14W O -0.0579(7) -0.1309(5) 0.2318(5) 0.064(3) Uiso 1 1 d . B .
O15W O 0.1017(9) -0.1475(7) 0.1539(6) 0.091(4) Uiso 1 1 d . B .
O16W O 0.089(2) -0.0152(16) 0.1301(15) 0.174(12) Uiso 0.75 1 d P B .
Er3 Er 0.4889(2) 0.03667(18) 0.02253(14) 0.0682(9) Uani 0.25 1 d P . 2
P1 P 0.52692(19) 0.52497(15) 0.32082(14) 0.0305(7) Uani 1 1 d . . .
C1 C 0.4402(8) 0.5877(6) 0.2790(5) 0.033(3) Uani 1 1 d . . .
H1A H 0.4097 0.6171 0.3053 0.040 Uiso 1 1 calc R . .
H1B H 0.4672 0.6147 0.2433 0.040 Uiso 1 1 calc R . .
P2 P 0.09684(19) 0.53803(16) 0.15220(13) 0.0301(7) Uani 1 1 d . . .
C2 C 0.1805(8) 0.4753(6) 0.1951(6) 0.036(3) Uani 1 1 d . . .
H2A H 0.1515 0.4496 0.2307 0.043 Uiso 1 1 calc R . .
H2B H 0.2098 0.4447 0.1695 0.043 Uiso 1 1 calc R . .
C11 C 0.6108(8) 0.5661(6) 0.3322(5) 0.033(3) Uani 1 1 d . . .
C12 C 0.5944(9) 0.6319(7) 0.3244(6) 0.046(3) Uani 1 1 d . . .
H12 H 0.5399 0.6578 0.3092 0.055 Uiso 1 1 calc R . .
C13 C 0.6587(9) 0.6629(7) 0.3388(6) 0.044(3) Uani 1 1 d . . .
H13 H 0.6473 0.7093 0.3334 0.053 Uiso 1 1 calc R . .
C14 C 0.7376(8) 0.6248(7) 0.3606(6) 0.044(3) Uani 1 1 d . . .
H14 H 0.7812 0.6450 0.3701 0.053 Uiso 1 1 calc R . .
C15 C 0.7531(9) 0.5583(8) 0.3686(6) 0.047(3) Uani 1 1 d . . .
H15 H 0.8070 0.5321 0.3846 0.056 Uiso 1 1 calc R . .
C16 C 0.6907(8) 0.5284(7) 0.3536(6) 0.041(3) Uani 1 1 d . . .
H16 H 0.7027 0.4821 0.3580 0.049 Uiso 1 1 calc R . .
C21 C 0.4844(8) 0.4848(6) 0.3941(5) 0.032(3) Uani 1 1 d . . .
C22 C 0.4183(8) 0.5229(7) 0.4234(6) 0.041(3) Uani 1 1 d . . .
H22 H 0.3960 0.5679 0.4054 0.049 Uiso 1 1 calc R . .
C23 C 0.3853(9) 0.4923(9) 0.4809(6) 0.052(4) Uani 1 1 d . . .
H23 H 0.3391 0.5167 0.5017 0.062 Uiso 1 1 calc R . .
C24 C 0.4196(10) 0.4283(9) 0.5064(6) 0.055(4) Uani 1 1 d . . .
H24 H 0.3964 0.4080 0.5448 0.066 Uiso 1 1 calc R . .
C25 C 0.4887(10) 0.3920(8) 0.4769(6) 0.053(4) Uani 1 1 d . . .
H25 H 0.5138 0.3476 0.4954 0.063 Uiso 1 1 calc R . .
C26 C 0.5191(9) 0.4215(7) 0.4212(6) 0.044(3) Uani 1 1 d . . .
H26 H 0.5659 0.3971 0.4008 0.053 Uiso 1 1 calc R . .
C31 C 0.5721(8) 0.4655(6) 0.2763(6) 0.036(3) Uani 1 1 d . . .
C32 C 0.5348(9) 0.4111(6) 0.2805(6) 0.042(3) Uani 1 1 d . . .
H32 H 0.4871 0.4034 0.3089 0.050 Uiso 1 1 calc R . .
C33 C 0.5678(10) 0.3684(8) 0.2431(7) 0.056(4) Uani 1 1 d . . .
H33 H 0.5455 0.3295 0.2481 0.067 Uiso 1 1 calc R . .
C34 C 0.6322(11) 0.3815(9) 0.1990(9) 0.074(5) Uani 1 1 d . . .
H34 H 0.6528 0.3530 0.1723 0.089 Uiso 1 1 calc R . .
C35 C 0.6669(11) 0.4368(10) 0.1938(8) 0.077(6) Uani 1 1 d . . .
H35 H 0.7115 0.4464 0.1633 0.092 Uiso 1 1 calc R . .
C36 C 0.6373(9) 0.4777(8) 0.2324(7) 0.051(4) Uani 1 1 d . . .
H36 H 0.6623 0.5152 0.2287 0.061 Uiso 1 1 calc R . .
C41 C 0.0148(7) 0.4955(6) 0.1386(5) 0.031(3) Uani 1 1 d . . .
C42 C -0.0143(8) 0.4493(7) 0.1882(6) 0.045(3) Uani 1 1 d . . .
H42 H 0.0059 0.4432 0.2275 0.054 Uiso 1 1 calc R . .
C43 C -0.0718(9) 0.4137(8) 0.1786(6) 0.049(4) Uani 1 1 d . . .
H43 H -0.0905 0.3817 0.2113 0.059 Uiso 1 1 calc R . .
C44 C -0.1036(8) 0.4241(7) 0.1204(6) 0.042(3) Uani 1 1 d . . .
H44 H -0.1421 0.3983 0.1133 0.051 Uiso 1 1 calc R . .
C45 C -0.0778(8) 0.4727(7) 0.0736(5) 0.041(3) Uani 1 1 d . . .
H45 H -0.1016 0.4817 0.0349 0.049 Uiso 1 1 calc R . .
C46 C -0.0189(8) 0.5078(6) 0.0824(5) 0.036(3) Uani 1 1 d . . .
H46 H -0.0012 0.5404 0.0498 0.043 Uiso 1 1 calc R . .
C51 C 0.0497(8) 0.5992(6) 0.1950(5) 0.038(3) Uani 1 1 d . . .
C52 C -0.0325(10) 0.5987(8) 0.2259(6) 0.057(4) Uani 1 1 d . . .
H52 H -0.0668 0.5682 0.2230 0.068 Uiso 1 1 calc R . .
C53 C -0.0613(13) 0.6431(10) 0.2600(7) 0.072(5) Uani 1 1 d . . .
H53 H -0.1170 0.6439 0.2814 0.086 Uiso 1 1 calc R . .
C54 C -0.0131(18) 0.6861(10) 0.2643(8) 0.090(7) Uani 1 1 d . . .
H54 H -0.0373 0.7181 0.2871 0.108 Uiso 1 1 calc R . .
C55 C 0.0674(13) 0.6859(8) 0.2381(8) 0.063(4) Uani 1 1 d . . .
H55 H 0.1017 0.7148 0.2446 0.076 Uiso 1 1 calc R . .
C56 C 0.0995(10) 0.6433(7) 0.2016(6) 0.052(4) Uani 1 1 d . . .
H56 H 0.1555 0.6438 0.1808 0.062 Uiso 1 1 calc R . .
C61 C 0.1426(7) 0.5787(6) 0.0811(5) 0.032(3) Uani 1 1 d . . .
C62 C 0.2125(8) 0.5452(6) 0.0513(5) 0.032(3) Uani 1 1 d . . .
H62 H 0.2364 0.5002 0.0683 0.038 Uiso 1 1 calc R . .
C63 C 0.2483(8) 0.5766(6) -0.0032(5) 0.033(3) Uani 1 1 d . . .
H63 H 0.2972 0.5535 -0.0231 0.040 Uiso 1 1 calc R . .
C64 C 0.2126(8) 0.6413(7) -0.0283(6) 0.041(3) Uani 1 1 d . . .
H64 H 0.2367 0.6631 -0.0657 0.050 Uiso 1 1 calc R . .
C65 C 0.1409(10) 0.6750(7) 0.0011(7) 0.052(4) Uani 1 1 d . . .
H65 H 0.1149 0.7193 -0.0167 0.063 Uiso 1 1 calc R . .
C66 C 0.1084(8) 0.6439(6) 0.0558(5) 0.039(3) Uani 1 1 d . . .
H66 H 0.0614 0.6676 0.0767 0.047 Uiso 1 1 calc R . .
C71 C 0.3734(7) 0.5568(6) 0.2581(5) 0.029(2) Uani 1 1 d . . .
C72 C 0.2970(7) 0.5472(5) 0.2929(5) 0.029(3) Uani 1 1 d . . .
H72 H 0.2868 0.5589 0.3309 0.035 Uiso 1 1 calc R . .
C73 C 0.2357(7) 0.5208(6) 0.2727(5) 0.034(3) Uani 1 1 d . . .
H73 H 0.1833 0.5149 0.2966 0.041 Uiso 1 1 calc R . .
C74 C 0.2506(7) 0.5026(6) 0.2171(5) 0.030(3) Uani 1 1 d . . .
C75 C 0.3275(7) 0.5117(5) 0.1828(5) 0.029(2) Uani 1 1 d . . .
H75 H 0.3381 0.4996 0.1449 0.034 Uiso 1 1 calc R . .
C76 C 0.3890(7) 0.5382(6) 0.2033(5) 0.029(2) Uani 1 1 d . . .
H76 H 0.4419 0.5437 0.1798 0.035 Uiso 1 1 calc R . .
O1A O 0.1060(6) 0.4034(4) 0.3369(4) 0.040(2) Uani 1 1 d . . .
C11A C 0.1769(7) 0.3526(6) 0.3490(5) 0.033(3) Uani 1 1 d . . .
C12A C 0.1892(8) 0.2988(6) 0.3221(5) 0.036(3) Uani 1 1 d . . .
C13A C 0.2667(8) 0.2509(7) 0.3333(6) 0.047(3) Uani 1 1 d . . .
H13A H 0.2764 0.2132 0.3168 0.056 Uiso 1 1 calc R . .
C14A C 0.3302(9) 0.2585(9) 0.3689(7) 0.063(5) Uani 1 1 d . . .
C15A C 0.3135(8) 0.3107(7) 0.3986(6) 0.046(3) Uani 1 1 d . . .
H15A H 0.3552 0.3131 0.4251 0.055 Uiso 1 1 calc R . .
C16A C 0.2383(8) 0.3575(6) 0.3896(5) 0.037(3) Uani 1 1 d . . .
S1A S 0.4304(3) 0.1999(4) 0.3799(4) 0.109(3) Uani 1 1 d . . .
O11A O 0.4621(9) 0.1861(9) 0.3270(9) 0.119(6) Uani 1 1 d . . .
O12A O 0.4817(10) 0.2199(12) 0.4136(12) 0.188(12) Uani 1 1 d . . .
O13A O 0.4019(16) 0.1312(12) 0.4213(12) 0.175(10) Uani 1 1 d . . .
C1A C 0.1225(8) 0.2938(7) 0.2798(6) 0.042(3) Uani 1 1 d . . .
H1AA H 0.1531 0.2646 0.2533 0.050 Uiso 1 1 calc R . .
H1AB H 0.1024 0.3380 0.2535 0.050 Uiso 1 1 calc R . .
O2A O -0.0330(6) 0.3748(4) 0.3204(4) 0.0373(19) Uani 1 1 d . . .
C21A C -0.0352(8) 0.3129(7) 0.3263(5) 0.035(3) Uani 1 1 d . . .
C22A C -0.1142(8) 0.2903(7) 0.3468(6) 0.043(3) Uani 1 1 d . . .
C23A C -0.1175(10) 0.2260(7) 0.3528(6) 0.050(4) Uani 1 1 d . . .
H23A H -0.1702 0.2108 0.3676 0.060 Uiso 1 1 calc R . .
C24A C -0.0425(10) 0.1824(7) 0.3371(7) 0.050(4) Uani 1 1 d . . .
C25A C 0.0375(9) 0.2032(6) 0.3162(6) 0.040(3) Uani 1 1 d . . .
H25A H 0.0882 0.1729 0.3063 0.049 Uiso 1 1 calc R . .
C26A C 0.0401(8) 0.2677(7) 0.3106(5) 0.036(3) Uani 1 1 d . . .
S2A S -0.0503(3) 0.1004(2) 0.3413(2) 0.0733(13) Uani 1 1 d . . .
O21A O -0.1049(12) 0.0787(7) 0.3966(8) 0.114(6) Uani 1 1 d . . .
O22A O -0.0970(10) 0.1019(6) 0.2899(7) 0.092(4) Uani 1 1 d . . .
O23A O 0.0362(9) 0.0609(5) 0.3421(6) 0.076(3) Uani 1 1 d . . .
C2A C -0.1957(8) 0.3378(8) 0.3616(7) 0.053(4) Uani 1 1 d . . .
H2AA H -0.2484 0.3230 0.3535 0.064 Uiso 1 1 calc R . .
H2AB H -0.1957 0.3817 0.3345 0.064 Uiso 1 1 calc R . .
O3A O -0.1032(6) 0.4189(4) 0.4078(4) 0.040(2) Uani 1 1 d . . .
C31A C -0.1548(8) 0.3818(6) 0.4482(6) 0.038(3) Uani 1 1 d . . .
C32A C -0.1568(9) 0.3840(6) 0.5081(6) 0.042(3) Uani 1 1 d . . .
C33A C -0.2119(8) 0.3489(7) 0.5496(6) 0.047(3) Uani 1 1 d . . .
H33A H -0.2143 0.3498 0.5912 0.056 Uiso 1 1 calc R . .
C34A C -0.2627(8) 0.3134(6) 0.5305(6) 0.042(3) Uani 1 1 d . . .
C35A C -0.2573(8) 0.3099(7) 0.4700(7) 0.045(3) Uani 1 1 d . . .
H35A H -0.2910 0.2840 0.4575 0.054 Uiso 1 1 calc R . .
C36A C -0.2029(8) 0.3439(7) 0.4275(6) 0.040(3) Uani 1 1 d . . .
S3A S -0.3289(3) 0.2684(2) 0.58514(19) 0.0585(10) Uani 1 1 d . . .
O31A O -0.3858(9) 0.2458(7) 0.5520(6) 0.093(4) Uani 1 1 d . . .
O32A O -0.2706(8) 0.2144(6) 0.6205(6) 0.079(4) Uani 1 1 d . . .
O33A O -0.3774(11) 0.3124(7) 0.6212(7) 0.108(6) Uani 1 1 d . . .
C3A C -0.0977(9) 0.4209(7) 0.5287(6) 0.042(3) Uani 1 1 d . . .
H3AA H -0.1057 0.4662 0.5028 0.050 Uiso 1 1 calc R . .
H3AB H -0.1156 0.4242 0.5709 0.050 Uiso 1 1 calc R . .
O4A O 0.0280(6) 0.4694(4) 0.4386(4) 0.043(2) Uani 1 1 d . . .
C41A C 0.0564(9) 0.4149(6) 0.4804(5) 0.037(3) Uani 1 1 d . . .
C42A C 0.1470(9) 0.3823(7) 0.4797(6) 0.045(3) Uani 1 1 d . . .
C43A C 0.1761(9) 0.3248(6) 0.5216(5) 0.037(3) Uani 1 1 d . . .
H43A H 0.2367 0.3038 0.5211 0.045 Uiso 1 1 calc R . .
C44A C 0.1182(9) 0.2979(6) 0.5638(5) 0.037(3) Uani 1 1 d . . .
C45A C 0.0291(9) 0.3299(7) 0.5657(6) 0.045(3) Uani 1 1 d . . .
H45A H -0.0106 0.3108 0.5955 0.054 Uiso 1 1 calc R . .
C46A C -0.0017(9) 0.3880(7) 0.5256(6) 0.041(3) Uani 1 1 d . . .
S4A S 0.1574(3) 0.21950(18) 0.61207(16) 0.0486(9) Uani 1 1 d . . .
O41A O 0.0829(7) 0.1995(5) 0.6510(5) 0.062(3) Uani 1 1 d . . .
O42A O 0.1921(8) 0.1759(5) 0.5717(5) 0.067(3) Uani 1 1 d . . .
O43A O 0.2255(7) 0.2263(5) 0.6481(5) 0.063(3) Uani 1 1 d . . .
C4A C 0.2115(8) 0.4095(7) 0.4262(6) 0.042(3) Uani 1 1 d . . .
H4AA H 0.1812 0.4516 0.4006 0.050 Uiso 1 1 calc R . .
H4AB H 0.2639 0.4170 0.4424 0.050 Uiso 1 1 calc R . .
O1B O 0.3809(6) 0.4167(4) 0.0618(4) 0.042(2) Uani 1 1 d . . .
C11B C 0.4506(9) 0.3651(7) 0.0721(6) 0.042(3) Uani 1 1 d . . .
C12B C 0.5195(9) 0.3578(6) 0.0285(6) 0.040(3) Uani 1 1 d . . .
C13B C 0.5905(9) 0.3060(7) 0.0418(7) 0.047(3) Uani 1 1 d . . .
H13B H 0.6372 0.3004 0.0122 0.057 Uiso 1 1 calc R . .
C14B C 0.5946(10) 0.2622(6) 0.0975(7) 0.049(3) Uani 1 1 d . . .
C15B C 0.5268(9) 0.2676(8) 0.1410(7) 0.053(4) Uani 1 1 d . . .
H15B H 0.5295 0.2364 0.1789 0.064 Uiso 1 1 calc R . .
C16B C 0.4545(9) 0.3193(6) 0.1288(6) 0.043(3) Uani 1 1 d . . .
S1B S 0.6896(3) 0.1987(2) 0.1173(3) 0.0810(14) Uani 1 1 d . . .
O11B O 0.7347(12) 0.1920(9) 0.0618(10) 0.137(7) Uani 1 1 d . . .
O12B O 0.7429(12) 0.2206(10) 0.1522(10) 0.156(8) Uani 1 1 d . . .
O13B O 0.6592(11) 0.1440(7) 0.1507(13) 0.184(12) Uani 1 1 d . . .
C1B C 0.5122(10) 0.4033(8) -0.0346(6) 0.051(4) Uani 1 1 d . . .
H1BA H 0.4769 0.4471 -0.0318 0.062 Uiso 1 1 calc R . .
H1BB H 0.5718 0.4089 -0.0515 0.062 Uiso 1 1 calc R . .
O2B O 0.3270(7) 0.4400(7) -0.0565(6) 0.079(4) Uani 1 1 d . . .
C21B C 0.3751(10) 0.3947(8) -0.0850(6) 0.051(4) Uani 1 1 d . . .
C22B C 0.3352(9) 0.3672(7) -0.1211(5) 0.042(3) Uani 1 1 d . . .
C23B C 0.3886(10) 0.3197(8) -0.1477(7) 0.054(4) Uani 1 1 d . . .
H23B H 0.3623 0.3000 -0.1723 0.064 Uiso 1 1 calc R . .
C24B C 0.4768(10) 0.3001(8) -0.1401(6) 0.053(4) Uani 1 1 d . . .
C25B C 0.5171(9) 0.3297(7) -0.1048(6) 0.047(3) Uani 1 1 d . . .
H25B H 0.5791 0.3171 -0.1005 0.056 Uiso 1 1 calc R . .
C26B C 0.4692(9) 0.3759(7) -0.0769(6) 0.046(3) Uani 1 1 d . . .
S2B S 0.5411(3) 0.2361(3) -0.1706(2) 0.0724(12) Uani 1 1 d . . .
O21B O 0.6270(11) 0.2405(10) -0.1662(9) 0.138(7) Uani 1 1 d . . .
O22B O 0.5198(14) 0.1750(7) -0.1349(8) 0.127(6) Uani 1 1 d . . .
O23B O 0.5186(10) 0.2497(7) -0.2333(6) 0.097(4) Uani 1 1 d . . .
C2B C 0.2371(10) 0.3863(7) -0.1296(6) 0.049(3) Uani 1 1 d . . .
H2BA H 0.2262 0.3856 -0.1715 0.059 Uiso 1 1 calc R . .
H2BB H 0.2154 0.4319 -0.1249 0.059 Uiso 1 1 calc R . .
O3B O 0.1938(6) 0.3935(4) -0.0064(4) 0.040(2) Uani 1 1 d . . .
C31B C 0.1674(8) 0.3469(6) -0.0258(6) 0.040(3) Uani 1 1 d . . .
C32B C 0.1198(8) 0.3032(6) 0.0146(5) 0.035(3) Uani 1 1 d . . .
C33B C 0.0947(8) 0.2536(6) -0.0052(6) 0.039(3) Uani 1 1 d . . .
H33B H 0.0637 0.2239 0.0219 0.046 Uiso 1 1 calc R . .
C34B C 0.1151(8) 0.2477(7) -0.0644(6) 0.042(3) Uani 1 1 d . . .
C35B C 0.1589(9) 0.2926(7) -0.1050(6) 0.044(3) Uani 1 1 d . . .
H35B H 0.1707 0.2894 -0.1459 0.053 Uiso 1 1 calc R . .
C36B C 0.1848(8) 0.3416(7) -0.0856(5) 0.041(3) Uani 1 1 d . . .
S3B S 0.0826(3) 0.1843(2) -0.08714(19) 0.0597(10) Uani 1 1 d . . .
O31B O 0.1147(9) 0.1847(7) -0.1494(6) 0.083(4) Uani 1 1 d . . .
O32B O 0.1203(11) 0.1245(6) -0.0479(7) 0.103(5) Uani 1 1 d . . .
O33B O -0.0136(8) 0.1965(8) -0.0825(7) 0.095(5) Uani 1 1 d . . .
C3B C 0.1001(8) 0.3084(6) 0.0805(5) 0.035(3) Uani 1 1 d . . .
H3BA H 0.0823 0.3554 0.0815 0.042 Uiso 1 1 calc R . .
H3BB H 0.0498 0.2872 0.0974 0.042 Uiso 1 1 calc R . .
O4B O 0.2239(7) 0.3790(5) 0.1028(4) 0.055(3) Uani 1 1 d . . .
C41B C 0.2381(8) 0.3142(6) 0.1280(5) 0.035(3) Uani 1 1 d . . .
C42B C 0.3104(8) 0.2832(6) 0.1652(5) 0.037(3) Uani 1 1 d . . .
C43B C 0.3234(8) 0.2195(7) 0.1889(5) 0.039(3) Uani 1 1 d . . .
H43B H 0.3730 0.1989 0.2129 0.047 Uiso 1 1 calc R . .
C44B C 0.2655(9) 0.1806(7) 0.1798(6) 0.042(3) Uani 1 1 d . . .
C45B C 0.1941(8) 0.2095(7) 0.1457(6) 0.040(3) Uani 1 1 d . . .
H45B H 0.1552 0.1835 0.1396 0.048 Uiso 1 1 calc R . .
C46B C 0.1776(8) 0.2767(6) 0.1198(6) 0.038(3) Uani 1 1 d . . .
S4B S 0.2823(3) 0.0967(2) 0.2153(2) 0.0615(11) Uani 1 1 d . . .
O41B O 0.2370(9) 0.0668(6) 0.1825(6) 0.081(4) Uani 1 1 d . . .
O42B O 0.3733(9) 0.0711(6) 0.2143(7) 0.094(4) Uani 1 1 d . . .
O43B O 0.2457(14) 0.0930(8) 0.2790(7) 0.124(6) Uani 1 1 d . . .
C4B C 0.3767(9) 0.3221(7) 0.1749(5) 0.040(3) Uani 1 1 d . . .
H4BA H 0.3466 0.3686 0.1719 0.048 Uiso 1 1 calc R . .
H4BB H 0.3988 0.3040 0.2163 0.048 Uiso 1 1 calc R . .
O17W O 0.5759(14) -0.0189(11) -0.0008(10) 0.108(6) Uiso 0.75 1 d P . .
O18W O 0.336(4) 0.124(3) 0.014(3) 0.19(2) Uiso 0.50 1 d P . .
O19W O 0.418(3) -0.018(2) 0.109(2) 0.177(18) Uiso 0.50 1 d P . .
O20W O 0.7095(6) 0.0185(4) 0.5310(4) 0.040(2) Uiso 1 1 d . . .
O21W O 0.2495(9) 0.2253(7) -0.2329(6) 0.084(4) Uiso 1 1 d . . .
O22W O 0.7569(8) 0.0142(6) 0.1919(6) 0.081(3) Uiso 1 1 d . . .
O23W O 0.6618(9) 0.2157(7) 0.3766(6) 0.086(4) Uiso 1 1 d . . .
O24W O 0.8533(10) -0.0412(7) 0.3770(7) 0.098(4) Uiso 1 1 d . . .
O25W O -0.2822(11) 0.1435(8) 0.2842(7) 0.108(5) Uiso 1 1 d . . .
O26W O 0.6110(11) -0.1297(8) 0.1911(7) 0.108(5) Uiso 1 1 d . . .
O27W O 0.1365(12) 0.1948(9) 0.4583(8) 0.126(6) Uiso 1 1 d . . .
O28W O 0.5521(12) -0.2271(9) 0.4557(9) 0.128(6) Uiso 1 1 d . . .
O29W O 0.7215(12) -0.0543(9) 0.1129(8) 0.127(6) Uiso 1 1 d . . .
O31W O 0.7523(14) 0.2530(11) -0.2635(10) 0.151(7) Uiso 1 1 d . . .
O32W O 0.7173(15) 0.1460(12) 0.4848(11) 0.164(8) Uiso 1 1 d . . .
O33W O -0.0942(17) 0.1237(13) 0.0339(12) 0.187(9) Uiso 1 1 d . . .
O34W O 0.1194(18) -0.0139(14) 0.0155(13) 0.143(9) Uiso 0.75 1 d P . .
O35W O -0.0367(18) 0.2091(13) 0.4922(12) 0.140(9) Uiso 0.75 1 d P . .
O36W O 0.522(2) 0.0646(15) 0.1460(14) 0.156(10) Uiso 0.75 1 d P . .
O37W O 0.215(2) 0.0860(15) 0.0571(14) 0.143(10) Uiso 0.67 1 d P . .
O38W O -0.1212(17) 0.1082(12) 0.4987(12) 0.115(8) Uiso 0.67 1 d P . .
O39W O 0.3910(18) 0.2294(14) 0.0245(13) 0.146(9) Uiso 0.75 1 d P . .
O40W O -0.0689(17) 0.2060(13) 0.1703(12) 0.136(8) Uiso 0.75 1 d P . .
O41W O 0.0182(18) 0.1237(13) 0.1049(12) 0.138(9) Uiso 0.75 1 d P . .
O42W O 0.739(3) 0.157(2) -0.0787(19) 0.141(13) Uiso 0.50 1 d P . .
O43W O 0.3881(19) -0.1492(14) 0.2862(13) 0.131(9) Uiso 0.67 1 d P . .
O44W O 0.157(2) -0.0955(18) 0.3970(17) 0.126(11) Uiso 0.50 1 d P . .
O45W O 0.254(2) -0.0086(16) 0.3704(15) 0.150(11) Uiso 0.67 1 d P . .
O46W O -0.102(3) 0.158(2) 0.5948(18) 0.084(11) Uiso 0.33 1 d P . .
O47W O -0.105(5) 0.019(4) 0.558(4) 0.19(3) Uiso 0.33 1 d P . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Er1 0.0740(6) 0.0771(7) 0.0639(6) -0.0119(5) -0.0121(5) -0.0136(5)
Er2 0.1059(9) 0.1178(10) 0.1193(11) -0.0926(9) 0.0620(8) -0.0894(9)
Er3 0.068(2) 0.088(2) 0.0516(17) -0.0059(16) -0.0079(14) -0.0321(18)
P1 0.0288(16) 0.0367(17) 0.0296(16) -0.0091(13) 0.0003(12) -0.0134(13)
C1 0.035(7) 0.035(7) 0.030(6) -0.005(5) -0.005(5) -0.007(5)
P2 0.0285(16) 0.0407(18) 0.0216(15) -0.0058(13) -0.0029(12) -0.0088(13)
C2 0.031(6) 0.046(7) 0.037(7) -0.014(6) 0.002(5) -0.018(6)
C11 0.036(7) 0.041(7) 0.027(6) -0.012(5) 0.001(5) -0.017(6)
C12 0.047(8) 0.047(8) 0.055(9) -0.023(7) -0.008(6) -0.020(6)
C13 0.055(9) 0.046(8) 0.044(8) -0.018(6) 0.003(6) -0.031(7)
C14 0.034(7) 0.061(9) 0.048(8) -0.025(7) 0.004(6) -0.022(7)
C15 0.030(7) 0.066(10) 0.047(8) -0.013(7) 0.004(6) -0.018(7)
C16 0.034(7) 0.046(8) 0.049(8) -0.016(6) -0.008(6) -0.010(6)
C21 0.040(7) 0.044(7) 0.021(6) -0.011(5) 0.000(5) -0.022(6)
C22 0.031(7) 0.064(9) 0.039(7) -0.023(6) -0.012(5) -0.014(6)
C23 0.038(8) 0.094(13) 0.033(7) -0.017(8) -0.007(6) -0.028(8)
C24 0.060(10) 0.085(12) 0.030(7) -0.007(8) -0.001(7) -0.045(9)
C25 0.064(10) 0.063(9) 0.041(8) -0.007(7) -0.026(7) -0.028(8)
C26 0.056(8) 0.052(9) 0.029(7) -0.007(6) -0.004(6) -0.025(7)
C31 0.031(6) 0.042(7) 0.038(7) -0.010(6) 0.004(5) -0.012(6)
C32 0.045(8) 0.043(8) 0.043(8) -0.013(6) -0.004(6) -0.017(6)
C33 0.066(10) 0.056(9) 0.050(9) -0.019(7) -0.007(7) -0.012(8)
C34 0.055(10) 0.084(13) 0.107(15) -0.065(11) 0.026(10) -0.029(9)
C35 0.064(11) 0.113(15) 0.078(12) -0.059(11) 0.035(9) -0.045(11)
C36 0.041(8) 0.069(10) 0.058(9) -0.035(8) 0.004(7) -0.020(7)
C41 0.021(6) 0.041(7) 0.030(6) -0.006(5) -0.007(5) -0.004(5)
C42 0.036(7) 0.078(10) 0.025(6) -0.003(6) -0.003(5) -0.027(7)
C43 0.038(7) 0.080(11) 0.038(8) -0.010(7) 0.006(6) -0.036(7)
C44 0.030(7) 0.052(8) 0.046(8) -0.008(6) -0.003(6) -0.014(6)
C45 0.034(7) 0.065(9) 0.020(6) -0.006(6) -0.009(5) -0.004(6)
C46 0.031(6) 0.050(8) 0.023(6) -0.009(5) -0.001(5) -0.002(6)
C51 0.039(7) 0.045(8) 0.026(6) -0.007(5) -0.005(5) -0.002(6)
C52 0.044(8) 0.077(11) 0.044(8) -0.020(8) 0.011(7) -0.003(8)
C53 0.078(12) 0.085(13) 0.041(9) -0.020(9) 0.019(8) 0.002(11)
C54 0.14(2) 0.069(13) 0.043(10) -0.017(9) -0.009(12) 0.023(14)
C55 0.085(13) 0.048(9) 0.059(10) -0.026(8) -0.014(9) 0.004(8)
C56 0.059(9) 0.044(8) 0.044(8) -0.002(6) -0.018(7) 0.005(7)
C61 0.028(6) 0.042(7) 0.027(6) -0.009(5) -0.003(5) -0.009(5)
C62 0.034(6) 0.040(7) 0.024(6) -0.005(5) -0.004(5) -0.013(5)
C63 0.031(6) 0.046(8) 0.026(6) -0.009(5) 0.004(5) -0.019(6)
C64 0.042(7) 0.057(9) 0.030(7) -0.012(6) 0.003(6) -0.022(7)
C65 0.054(9) 0.044(8) 0.055(9) -0.003(7) -0.002(7) -0.012(7)
C66 0.036(7) 0.036(7) 0.032(7) 0.007(5) -0.005(5) 0.002(6)
C71 0.028(6) 0.034(6) 0.025(6) -0.003(5) -0.003(5) -0.009(5)
C72 0.032(6) 0.027(6) 0.018(5) 0.006(4) -0.015(5) 0.007(5)
C73 0.020(6) 0.048(7) 0.030(6) -0.002(5) 0.000(5) -0.009(5)
C74 0.027(6) 0.034(6) 0.031(6) -0.007(5) -0.008(5) -0.006(5)
C75 0.030(6) 0.030(6) 0.024(6) -0.004(5) -0.002(5) -0.006(5)
C76 0.027(6) 0.042(7) 0.020(6) -0.006(5) -0.006(4) -0.007(5)
O1A 0.049(5) 0.043(5) 0.029(4) -0.004(4) -0.001(4) -0.018(4)
C11A 0.028(6) 0.051(8) 0.027(6) -0.016(5) 0.006(5) -0.016(6)
C12A 0.036(7) 0.046(7) 0.030(6) -0.013(5) 0.004(5) -0.018(6)
C13A 0.033(7) 0.063(9) 0.052(8) -0.032(7) 0.002(6) -0.006(7)
C14A 0.036(8) 0.104(13) 0.063(10) -0.050(10) -0.008(7) -0.003(8)
C15A 0.030(7) 0.069(10) 0.049(8) -0.026(7) -0.002(6) -0.017(7)
C16A 0.043(7) 0.048(8) 0.028(6) -0.017(6) 0.006(5) -0.022(6)
S1A 0.047(3) 0.149(6) 0.162(6) -0.124(5) -0.040(3) 0.029(3)
O11A 0.058(8) 0.146(14) 0.174(16) -0.107(13) -0.025(9) 0.025(9)
O12A 0.064(9) 0.26(2) 0.30(3) -0.23(2) -0.069(13) 0.058(12)
O13A 0.165(19) 0.153(19) 0.20(2) -0.102(18) -0.067(17) 0.068(16)
C1A 0.038(7) 0.045(8) 0.047(8) -0.024(6) -0.004(6) -0.002(6)
O2A 0.048(5) 0.031(5) 0.032(5) -0.008(4) -0.003(4) -0.007(4)
C21A 0.033(7) 0.062(9) 0.015(6) -0.014(5) -0.006(5) -0.011(6)
C22A 0.037(7) 0.070(9) 0.035(7) -0.033(7) -0.005(5) -0.017(7)
C23A 0.062(9) 0.055(9) 0.050(8) -0.026(7) 0.009(7) -0.037(8)
C24A 0.061(9) 0.040(8) 0.056(9) -0.026(7) 0.001(7) -0.011(7)
C25A 0.044(7) 0.042(8) 0.044(8) -0.026(6) -0.001(6) -0.011(6)
C26A 0.035(7) 0.058(8) 0.024(6) -0.013(6) -0.007(5) -0.020(6)
S2A 0.089(3) 0.054(3) 0.092(3) -0.032(2) 0.006(3) -0.032(2)
O21A 0.162(15) 0.073(9) 0.119(12) -0.035(8) 0.046(11) -0.057(10)
O22A 0.118(11) 0.081(9) 0.102(10) -0.050(8) -0.024(9) -0.030(8)
O23A 0.103(10) 0.047(6) 0.084(9) -0.019(6) -0.007(7) -0.024(7)
C2A 0.024(7) 0.080(11) 0.064(10) -0.026(8) -0.005(6) -0.016(7)
O3A 0.044(5) 0.042(5) 0.037(5) -0.010(4) 0.002(4) -0.014(4)
C31A 0.034(7) 0.041(7) 0.039(7) -0.013(6) 0.005(5) -0.005(6)
C32A 0.043(7) 0.039(7) 0.049(8) -0.021(6) 0.012(6) -0.011(6)
C33A 0.037(7) 0.066(9) 0.041(8) -0.027(7) 0.002(6) -0.004(7)
C34A 0.038(7) 0.040(7) 0.045(8) -0.012(6) 0.001(6) -0.004(6)
C35A 0.029(7) 0.049(8) 0.063(9) -0.026(7) 0.000(6) -0.009(6)
C36A 0.028(6) 0.053(8) 0.039(7) -0.018(6) -0.002(5) -0.004(6)
S3A 0.053(2) 0.062(2) 0.062(2) -0.017(2) 0.0156(19) -0.020(2)
O31A 0.093(9) 0.114(11) 0.086(9) -0.012(8) 0.012(7) -0.066(9)
O32A 0.067(8) 0.080(8) 0.075(8) 0.016(7) 0.001(6) -0.023(7)
O33A 0.139(12) 0.083(9) 0.114(11) -0.048(8) 0.088(10) -0.058(9)
C3A 0.050(8) 0.052(8) 0.029(7) -0.020(6) 0.005(6) -0.015(6)
O4A 0.054(6) 0.034(5) 0.045(5) -0.016(4) -0.001(4) -0.010(4)
C41A 0.051(8) 0.038(7) 0.030(7) -0.020(6) -0.001(6) -0.016(6)
C42A 0.042(8) 0.068(10) 0.043(8) -0.037(7) -0.004(6) -0.022(7)
C43A 0.054(8) 0.032(7) 0.026(6) -0.007(5) -0.009(6) -0.006(6)
C44A 0.049(8) 0.047(8) 0.023(6) -0.018(5) -0.001(5) -0.016(6)
C45A 0.058(9) 0.066(9) 0.026(7) -0.023(7) 0.001(6) -0.029(7)
C46A 0.049(8) 0.045(8) 0.036(7) -0.023(6) 0.006(6) -0.014(6)
S4A 0.065(2) 0.045(2) 0.0397(19) -0.0141(15) -0.0050(16) -0.0140(17)
O41A 0.082(8) 0.063(7) 0.049(6) -0.019(5) 0.018(5) -0.036(6)
O42A 0.094(8) 0.054(6) 0.057(7) -0.028(5) -0.001(6) -0.006(6)
O43A 0.076(7) 0.061(7) 0.055(6) -0.006(5) -0.014(5) -0.025(6)
C4A 0.037(7) 0.058(8) 0.040(7) -0.021(6) 0.003(6) -0.021(6)
O1B 0.048(5) 0.034(5) 0.039(5) -0.005(4) -0.004(4) -0.002(4)
C11B 0.039(7) 0.043(8) 0.051(8) -0.013(6) 0.001(6) -0.020(6)
C12B 0.047(8) 0.041(7) 0.035(7) -0.006(6) -0.001(6) -0.020(6)
C13B 0.034(7) 0.056(9) 0.061(9) -0.026(7) 0.000(6) -0.012(7)
C14B 0.051(9) 0.033(7) 0.065(10) -0.010(7) -0.017(7) -0.011(6)
C15B 0.048(9) 0.066(10) 0.058(9) -0.016(8) -0.008(7) -0.034(8)
C16B 0.045(8) 0.039(7) 0.050(8) -0.010(6) -0.012(6) -0.014(6)
S1B 0.062(3) 0.058(3) 0.114(4) -0.015(3) -0.017(3) 0.004(2)
O11B 0.107(13) 0.117(14) 0.158(17) -0.037(12) -0.024(12) 0.049(11)
O12B 0.113(13) 0.156(17) 0.20(2) -0.054(15) -0.107(14) 0.016(12)
O13B 0.087(11) 0.047(8) 0.34(3) 0.053(13) 0.053(15) 0.007(8)
C1B 0.050(8) 0.061(9) 0.047(8) -0.011(7) 0.004(7) -0.026(7)
O2B 0.052(7) 0.115(10) 0.088(9) -0.068(8) -0.006(6) -0.007(7)
C21B 0.054(9) 0.072(10) 0.026(7) -0.007(7) 0.008(6) -0.019(8)
C22B 0.052(8) 0.049(8) 0.018(6) 0.006(5) 0.000(5) -0.015(7)
C23B 0.058(10) 0.067(10) 0.043(8) -0.013(7) -0.002(7) -0.028(8)
C24B 0.049(9) 0.073(10) 0.043(8) -0.019(7) 0.011(6) -0.024(8)
C25B 0.044(8) 0.047(8) 0.040(8) 0.007(6) 0.004(6) -0.009(7)
C26B 0.052(8) 0.059(9) 0.026(7) 0.005(6) 0.006(6) -0.027(7)
S2B 0.066(3) 0.080(3) 0.072(3) -0.030(2) -0.002(2) -0.004(2)
O21B 0.083(11) 0.185(18) 0.183(18) -0.135(16) 0.003(11) -0.005(11)
O22B 0.206(19) 0.057(9) 0.105(12) -0.018(8) 0.032(12) -0.017(10)
O23B 0.116(11) 0.108(11) 0.065(8) -0.038(8) 0.008(8) -0.002(9)
C2B 0.066(10) 0.061(9) 0.026(7) -0.018(6) -0.005(6) -0.015(7)
O3B 0.044(5) 0.044(5) 0.028(4) -0.008(4) -0.013(4) -0.001(4)
C31B 0.042(7) 0.034(7) 0.039(7) -0.012(6) -0.015(6) 0.010(6)
C32B 0.039(7) 0.038(7) 0.025(6) -0.008(5) -0.007(5) 0.002(6)
C33B 0.030(7) 0.044(7) 0.038(7) -0.006(6) -0.007(5) -0.001(6)
C34B 0.039(7) 0.044(8) 0.044(8) -0.017(6) -0.005(6) -0.003(6)
C35B 0.042(8) 0.056(9) 0.031(7) -0.010(6) -0.012(6) 0.002(7)
C36B 0.037(7) 0.052(8) 0.026(6) -0.008(6) -0.007(5) 0.004(6)
S3B 0.074(3) 0.062(3) 0.055(2) -0.030(2) 0.003(2) -0.023(2)
O31B 0.104(10) 0.101(10) 0.068(8) -0.049(7) 0.010(7) -0.043(8)
O32B 0.156(14) 0.054(8) 0.107(11) -0.026(8) -0.036(10) -0.019(8)
O33B 0.073(8) 0.127(12) 0.123(12) -0.083(10) 0.013(8) -0.044(8)
C3B 0.034(7) 0.039(7) 0.029(6) -0.005(5) -0.005(5) -0.004(5)
O4B 0.087(8) 0.045(6) 0.042(5) -0.008(4) -0.017(5) -0.027(5)
C41B 0.040(7) 0.048(8) 0.018(6) -0.012(5) -0.001(5) -0.009(6)
C42B 0.043(7) 0.046(8) 0.023(6) -0.001(5) 0.005(5) -0.020(6)
C43B 0.026(6) 0.069(10) 0.022(6) -0.012(6) 0.001(5) -0.009(6)
C44B 0.044(8) 0.049(8) 0.039(7) -0.021(6) 0.004(6) -0.011(6)
C45B 0.039(7) 0.056(9) 0.035(7) -0.023(6) 0.005(6) -0.021(6)
C46B 0.037(7) 0.048(8) 0.035(7) -0.022(6) 0.005(5) -0.012(6)
S4B 0.066(3) 0.051(2) 0.065(3) 0.0071(19) -0.016(2) -0.024(2)
O41B 0.102(10) 0.061(7) 0.090(9) -0.015(6) -0.027(7) -0.031(7)
O42B 0.078(9) 0.065(8) 0.130(12) 0.008(8) -0.036(8) -0.016(7)
O43B 0.22(2) 0.086(10) 0.070(9) -0.003(8) 0.003(11) -0.067(12)
C4B 0.060(8) 0.052(8) 0.019(6) -0.005(5) -0.010(5) -0.031(7)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Er1 Er1' 1.437(11) . ?
Er1 O1W 2.22(2) . ?
Er1 O2W 2.26(2) . ?
Er1 O2W' 2.30(5) . ?
Er1 O5W 2.338(18) . ?
Er1 O7W 2.339(18) . ?
Er1 O6W 2.358(16) . ?
Er1 O4W 2.36(3) . ?
Er1 O8W 2.373(14) . ?
Er1 O3W 2.412(19) . ?
Er1 O1W' 2.55(4) . ?
Er1' O4W 2.03(3) . ?
Er1' O8W 2.137(18) . ?
Er1' O5W 2.48(2) . ?
Er2 O16W 2.05(3) . ?
Er2 O9W 2.12(3) . ?
Er2 O14W 2.320(11) . ?
Er2 O10W 2.35(2) . ?
Er2 O12W 2.358(14) . ?
Er2 O15W 2.365(14) . ?
Er2 O11W 2.374(14) . ?
Er2 O13W 2.51(3) . ?
Er2 O9W' 2.71(4) . ?
Er3 O17W 1.33(2) 2_655 ?
Er3 O17W 1.73(2) . ?
Er3 Er3 2.032(7) 2_655 ?
Er3 O19W 2.34(5) . ?
Er3 O18W 2.67(5) . ?
P1 C31 1.800(13) . ?
P1 C11 1.802(12) . ?
P1 C21 1.813(11) . ?
P1 C1 1.831(12) . ?
C1 C71 1.520(16) . ?
P2 C61 1.799(12) . ?
P2 C51 1.807(13) . ?
P2 C2 1.813(13) . ?
P2 C41 1.817(12) . ?
C2 C74 1.525(16) . ?
C11 C12 1.345(18) . ?
C11 C16 1.384(17) . ?
C12 C13 1.420(17) . ?
C13 C14 1.38(2) . ?
C14 C15 1.36(2) . ?
C15 C16 1.387(18) . ?
C21 C26 1.356(18) . ?
C21 C22 1.388(17) . ?
C22 C23 1.414(19) . ?
C23 C24 1.36(2) . ?
C24 C25 1.40(2) . ?
C25 C26 1.360(19) . ?
C31 C36 1.373(18) . ?
C31 C32 1.393(17) . ?
C32 C33 1.383(19) . ?
C33 C34 1.37(2) . ?
C34 C35 1.38(2) . ?
C35 C36 1.37(2) . ?
C41 C46 1.376(16) . ?
C41 C42 1.416(17) . ?
C42 C43 1.361(18) . ?
C43 C44 1.413(19) . ?
C44 C45 1.390(18) . ?
C45 C46 1.366(18) . ?
C51 C56 1.39(2) . ?
C51 C52 1.398(19) . ?
C52 C53 1.35(2) . ?
C53 C54 1.34(3) . ?
C54 C55 1.33(3) . ?
C55 C56 1.36(2) . ?
C61 C66 1.378(17) . ?
C61 C62 1.380(16) . ?
C62 C63 1.385(16) . ?
C63 C64 1.372(18) . ?
C64 C65 1.395(19) . ?
C65 C66 1.366(18) . ?
C71 C76 1.384(16) . ?
C71 C72 1.388(16) . ?
C72 C73 1.378(16) . ?
C73 C74 1.399(16) . ?
C74 C75 1.386(16) . ?
C75 C76 1.389(16) . ?
O1A C11A 1.362(15) . ?
C11A C12A 1.404(17) . ?
C11A C16A 1.432(16) . ?
C12A C13A 1.399(19) . ?
C12A C1A 1.524(17) . ?
C13A C14A 1.399(19) . ?
C14A C15A 1.41(2) . ?
C14A S1A 1.767(16) . ?
C15A C16A 1.356(19) . ?
C16A C4A 1.513(17) . ?
S1A O11A 1.333(17) . ?
S1A O12A 1.362(16) . ?
S1A O13A 1.66(3) . ?
C1A C26A 1.546(18) . ?
O2A C21A 1.308(15) . ?
C21A C22A 1.416(18) . ?
C21A C26A 1.422(18) . ?
C22A C23A 1.363(19) . ?
C22A C2A 1.505(19) . ?
C23A C24A 1.40(2) . ?
C24A C25A 1.414(19) . ?
C24A S2A 1.767(14) . ?
C25A C26A 1.366(18) . ?
S2A O23A 1.421(14) . ?
S2A O22A 1.429(13) . ?
S2A O21A 1.483(15) . ?
C2A C36A 1.530(19) . ?
O3A C31A 1.378(15) . ?
C31A C32A 1.374(18) . ?
C31A C36A 1.405(18) . ?
C32A C33A 1.403(19) . ?
C32A C3A 1.514(18) . ?
C33A C34A 1.377(19) . ?
C34A C35A 1.393(19) . ?
C34A S3A 1.770(14) . ?
C35A C36A 1.396(19) . ?
S3A O32A 1.425(12) . ?
S3A O33A 1.439(13) . ?
S3A O31A 1.448(14) . ?
C3A C46A 1.506(19) . ?
O4A C41A 1.331(15) . ?
C41A C46A 1.401(18) . ?
C41A C42A 1.428(19) . ?
C42A C43A 1.376(19) . ?
C42A C4A 1.580(19) . ?
C43A C44A 1.361(18) . ?
C44A C45A 1.404(19) . ?
C44A S4A 1.780(13) . ?
C45A C46A 1.369(19) . ?
S4A O42A 1.455(10) . ?
S4A O43A 1.457(11) . ?
S4A O41A 1.463(11) . ?
O1B C11B 1.358(16) . ?
C11B C12B 1.396(18) . ?
C11B C16B 1.412(19) . ?
C12B C13B 1.378(19) . ?
C12B C1B 1.524(19) . ?
C13B C14B 1.38(2) . ?
C14B C15B 1.38(2) . ?
C14B S1B 1.781(15) . ?
C15B C16B 1.39(2) . ?
C16B C4B 1.523(19) . ?
S1B O13B 1.382(15) . ?
S1B O11B 1.41(2) . ?
S1B O12B 1.426(18) . ?
C1B C26B 1.52(2) . ?
O2B C21B 1.346(18) . ?
C21B C22B 1.38(2) . ?
C21B C26B 1.45(2) . ?
C22B C23B 1.39(2) . ?
C22B C2B 1.51(2) . ?
C23B C24B 1.36(2) . ?
C24B C25B 1.41(2) . ?
C24B S2B 1.756(16) . ?
C25B C26B 1.35(2) . ?
S2B O21B 1.376(17) . ?
S2B O22B 1.449(16) . ?
S2B O23B 1.449(14) . ?
C2B C36B 1.51(2) . ?
O3B C31B 1.344(15) . ?
C31B C36B 1.390(17) . ?
C31B C32B 1.421(19) . ?
C32B C33B 1.394(18) . ?
C32B C3B 1.527(16) . ?
C33B C34B 1.384(18) . ?
C34B C35B 1.40(2) . ?
C34B S3B 1.756(14) . ?
C35B C36B 1.383(19) . ?
S3B O32B 1.410(14) . ?
S3B O31B 1.456(12) . ?
S3B O33B 1.460(13) . ?
C3B C46B 1.507(17) . ?
O4B C41B 1.342(15) . ?
C41B C42B 1.416(17) . ?
C41B C46B 1.420(17) . ?
C42B C43B 1.316(18) . ?
C42B C4B 1.527(17) . ?
C43B C44B 1.417(18) . ?
C44B C45B 1.360(18) . ?
C44B S4B 1.753(14) . ?
C45B C46B 1.391(19) . ?
S4B O42B 1.400(14) . ?
S4B O41B 1.417(12) . ?
S4B O43B 1.496(16) . ?
O17W Er3 1.33(2) 2_655 ?
O44W O46W 1.70(5) 2_556 ?
O46W O44W 1.70(5) 2_556 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Er1' Er1 O1W 132.5(7) . . ?
Er1' Er1 O2W 109.8(7) . . ?
O1W Er1 O2W 74.7(8) . . ?
Er1' Er1 O2W' 80.8(14) . . ?
O1W Er1 O2W' 87.0(14) . . ?
O2W Er1 O2W' 30.5(12) . . ?
Er1' Er1 O5W 77.9(6) . . ?
O1W Er1 O5W 78.5(7) . . ?
O2W Er1 O5W 149.3(7) . . ?
O2W' Er1 O5W 134.3(13) . . ?
Er1' Er1 O7W 103.3(6) . . ?
O1W Er1 O7W 121.0(7) . . ?
O2W Er1 O7W 68.9(7) . . ?
O2W' Er1 O7W 84.3(13) . . ?
O5W Er1 O7W 140.0(6) . . ?
Er1' Er1 O6W 137.4(6) . . ?
O1W Er1 O6W 74.8(7) . . ?
O2W Er1 O6W 109.1(7) . . ?
O2W' Er1 O6W 139.6(14) . . ?
O5W Er1 O6W 77.6(6) . . ?
O7W Er1 O6W 75.4(6) . . ?
Er1' Er1 O4W 58.7(8) . . ?
O1W Er1 O4W 75.6(8) . . ?
O2W Er1 O4W 83.5(8) . . ?
O2W' Er1 O4W 58.9(14) . . ?
O5W Er1 O4W 75.4(8) . . ?
O7W Er1 O4W 139.9(8) . . ?
O6W Er1 O4W 143.1(7) . . ?
Er1' Er1 O8W 62.7(6) . . ?
O1W Er1 O8W 142.6(7) . . ?
O2W Er1 O8W 138.5(6) . . ?
O2W' Er1 O8W 130.2(13) . . ?
O5W Er1 O8W 72.0(6) . . ?
O7W Er1 O8W 73.5(6) . . ?
O6W Er1 O8W 76.8(5) . . ?
O4W Er1 O8W 117.1(7) . . ?
Er1' Er1 O3W 32.5(6) . . ?
O1W Er1 O3W 143.1(7) . . ?
O2W Er1 O3W 83.7(7) . . ?
O2W' Er1 O3W 60.8(13) . . ?
O5W Er1 O3W 110.2(6) . . ?
O7W Er1 O3W 76.1(6) . . ?
O6W Er1 O3W 141.5(6) . . ?
O4W Er1 O3W 72.5(8) . . ?
O8W Er1 O3W 70.7(6) . . ?
Er1' Er1 O1W' 146.0(10) . . ?
O1W Er1 O1W' 45.0(11) . . ?
O2W Er1 O1W' 38.6(10) . . ?
O2W' Er1 O1W' 65.5(15) . . ?
O5W Er1 O1W' 122.1(10) . . ?
O7W Er1 O1W' 79.0(10) . . ?
O6W Er1 O1W' 76.4(10) . . ?
O4W Er1 O1W' 97.4(11) . . ?
O8W Er1 O1W' 145.5(10) . . ?
O3W Er1 O1W' 122.2(10) . . ?
Er1 Er1' O4W 84.0(9) . . ?
Er1 Er1' O8W 80.6(6) . . ?
O4W Er1' O8W 151.5(10) . . ?
Er1 Er1' O5W 67.5(6) . . ?
O4W Er1' O5W 78.6(9) . . ?
O8W Er1' O5W 73.4(6) . . ?
Er1' O4W Er1 37.2(5) . . ?
Er1 O5W Er1' 34.6(4) . . ?
Er1' O8W Er1 36.7(4) . . ?
O16W Er2 O9W 99.3(12) . . ?
O16W Er2 O14W 127.4(10) . . ?
O9W Er2 O14W 117.3(8) . . ?
O16W Er2 O10W 76.0(11) . . ?
O9W Er2 O10W 78.4(9) . . ?
O14W Er2 O10W 144.1(6) . . ?
O16W Er2 O12W 152.9(10) . . ?
O9W Er2 O12W 81.8(8) . . ?
O14W Er2 O12W 73.3(4) . . ?
O10W Er2 O12W 77.8(6) . . ?
O16W Er2 O15W 75.6(10) . . ?
O9W Er2 O15W 77.9(8) . . ?
O14W Er2 O15W 76.8(4) . . ?
O10W Er2 O15W 139.0(6) . . ?
O12W Er2 O15W 130.4(5) . . ?
O16W Er2 O11W 91.5(10) . . ?
O9W Er2 O11W 145.4(8) . . ?
O14W Er2 O11W 79.3(4) . . ?
O10W Er2 O11W 72.6(6) . . ?
O12W Er2 O11W 74.2(5) . . ?
O15W Er2 O11W 136.7(5) . . ?
O16W Er2 O13W 51.7(12) . . ?
O9W Er2 O13W 142.6(10) . . ?
O14W Er2 O13W 77.6(8) . . ?
O10W Er2 O13W 110.4(9) . . ?
O12W Er2 O13W 135.2(8) . . ?
O15W Er2 O13W 72.5(8) . . ?
O11W Er2 O13W 67.4(8) . . ?
O16W Er2 O9W' 134.6(13) . . ?
O9W Er2 O9W' 42.1(12) . . ?
O14W Er2 O9W' 75.8(10) . . ?
O10W Er2 O9W' 108.3(11) . . ?
O12W Er2 O9W' 61.3(10) . . ?
O15W Er2 O9W' 73.5(10) . . ?
O11W Er2 O9W' 133.5(10) . . ?
O13W Er2 O9W' 140.6(12) . . ?
O17W Er3 O17W 97.8(11) 2_655 . ?
O17W Er3 Er3 57.3(9) 2_655 2_655 ?
O17W Er3 Er3 40.5(7) . 2_655 ?
O17W Er3 O19W 75.8(16) 2_655 . ?
O17W Er3 O19W 109.0(14) . . ?
Er3 Er3 O19W 96.7(13) 2_655 . ?
O17W Er3 O18W 65.4(15) 2_655 . ?
O17W Er3 O18W 156.9(14) . . ?
Er3 Er3 O18W 120.5(12) 2_655 . ?
O19W Er3 O18W 83.1(17) . . ?
C31 P1 C11 110.2(6) . . ?
C31 P1 C21 110.3(6) . . ?
C11 P1 C21 109.0(5) . . ?
C31 P1 C1 108.8(6) . . ?
C11 P1 C1 107.3(6) . . ?
C21 P1 C1 111.2(6) . . ?
C71 C1 P1 111.5(8) . . ?
C61 P2 C51 108.4(6) . . ?
C61 P2 C2 111.2(6) . . ?
C51 P2 C2 109.9(6) . . ?
C61 P2 C41 109.8(5) . . ?
C51 P2 C41 111.6(6) . . ?
C2 P2 C41 106.0(5) . . ?
C74 C2 P2 113.8(9) . . ?
C12 C11 C16 120.1(11) . . ?
C12 C11 P1 121.0(10) . . ?
C16 C11 P1 118.7(9) . . ?
C11 C12 C13 120.1(13) . . ?
C14 C13 C12 119.3(13) . . ?
C15 C14 C13 120.0(12) . . ?
C14 C15 C16 120.4(13) . . ?
C11 C16 C15 120.0(13) . . ?
C26 C21 C22 120.9(12) . . ?
C26 C21 P1 121.9(10) . . ?
C22 C21 P1 117.1(10) . . ?
C21 C22 C23 117.7(14) . . ?
C24 C23 C22 120.3(14) . . ?
C23 C24 C25 120.7(13) . . ?
C26 C25 C24 118.6(15) . . ?
C21 C26 C25 121.8(14) . . ?
C36 C31 C32 118.9(12) . . ?
C36 C31 P1 119.7(10) . . ?
C32 C31 P1 121.0(9) . . ?
C33 C32 C31 119.6(13) . . ?
C34 C33 C32 120.9(15) . . ?
C33 C34 C35 119.1(15) . . ?
C36 C35 C34 120.2(15) . . ?
C35 C36 C31 121.2(14) . . ?
C46 C41 C42 120.7(11) . . ?
C46 C41 P2 121.6(9) . . ?
C42 C41 P2 117.7(9) . . ?
C43 C42 C41 119.1(12) . . ?
C42 C43 C44 120.3(12) . . ?
C45 C44 C43 119.0(12) . . ?
C46 C45 C44 121.1(11) . . ?
C45 C46 C41 119.6(12) . . ?
C56 C51 C52 119.8(13) . . ?
C56 C51 P2 119.3(10) . . ?
C52 C51 P2 120.7(11) . . ?
C53 C52 C51 117.6(17) . . ?
C54 C53 C52 121.4(18) . . ?
C55 C54 C53 122.8(18) . . ?
C54 C55 C56 118.7(18) . . ?
C55 C56 C51 119.6(16) . . ?
C66 C61 C62 119.1(11) . . ?
C66 C61 P2 120.3(9) . . ?
C62 C61 P2 120.6(9) . . ?
C61 C62 C63 120.7(12) . . ?
C64 C63 C62 119.5(11) . . ?
C63 C64 C65 120.0(12) . . ?
C66 C65 C64 119.7(13) . . ?
C65 C66 C61 121.0(12) . . ?
C76 C71 C72 119.5(10) . . ?
C76 C71 C1 119.4(10) . . ?
C72 C71 C1 121.1(10) . . ?
C73 C72 C71 120.5(11) . . ?
C72 C73 C74 120.2(10) . . ?
C75 C74 C73 119.0(10) . . ?
C75 C74 C2 121.9(10) . . ?
C73 C74 C2 119.0(10) . . ?
C74 C75 C76 120.6(11) . . ?
C71 C76 C75 120.1(10) . . ?
O1A C11A C12A 121.1(10) . . ?
O1A C11A C16A 116.8(10) . . ?
C12A C11A C16A 122.1(12) . . ?
C13A C12A C11A 117.7(11) . . ?
C13A C12A C1A 120.7(11) . . ?
C11A C12A C1A 121.5(11) . . ?
C12A C13A C14A 120.1(13) . . ?
C13A C14A C15A 120.7(13) . . ?
C13A C14A S1A 119.9(12) . . ?
C15A C14A S1A 119.3(11) . . ?
C16A C15A C14A 120.6(12) . . ?
C15A C16A C11A 118.3(11) . . ?
C15A C16A C4A 122.7(11) . . ?
C11A C16A C4A 118.5(11) . . ?
O11A S1A O12A 120.0(12) . . ?
O11A S1A O13A 105.2(11) . . ?
O12A S1A O13A 108.2(16) . . ?
O11A S1A C14A 109.3(9) . . ?
O12A S1A C14A 108.3(9) . . ?
O13A S1A C14A 104.9(10) . . ?
C12A C1A C26A 116.3(11) . . ?
O2A C21A C22A 120.1(11) . . ?
O2A C21A C26A 121.0(11) . . ?
C22A C21A C26A 118.9(12) . . ?
C23A C22A C21A 120.6(13) . . ?
C23A C22A C2A 119.6(12) . . ?
C21A C22A C2A 119.8(12) . . ?
C22A C23A C24A 119.5(13) . . ?
C23A C24A C25A 121.6(12) . . ?
C23A C24A S2A 118.5(11) . . ?
C25A C24A S2A 119.8(10) . . ?
C26A C25A C24A 118.4(12) . . ?
C25A C26A C21A 121.0(11) . . ?
C25A C26A C1A 119.4(11) . . ?
C21A C26A C1A 119.2(11) . . ?
O23A S2A O22A 113.1(8) . . ?
O23A S2A O21A 112.3(9) . . ?
O22A S2A O21A 107.8(10) . . ?
O23A S2A C24A 108.7(7) . . ?
O22A S2A C24A 106.7(8) . . ?
O21A S2A C24A 107.9(8) . . ?
C22A C2A C36A 113.4(11) . . ?
C32A C31A O3A 117.3(11) . . ?
C32A C31A C36A 122.7(12) . . ?
O3A C31A C36A 120.0(11) . . ?
C31A C32A C33A 118.3(12) . . ?
C31A C32A C3A 120.4(11) . . ?
C33A C32A C3A 121.2(12) . . ?
C34A C33A C32A 120.6(13) . . ?
C33A C34A C35A 120.1(12) . . ?
C33A C34A S3A 118.7(11) . . ?
C35A C34A S3A 121.1(10) . . ?
C34A C35A C36A 120.8(12) . . ?
C35A C36A C31A 117.4(12) . . ?
C35A C36A C2A 120.0(12) . . ?
C31A C36A C2A 122.6(12) . . ?
O32A S3A O33A 111.8(10) . . ?
O32A S3A O31A 111.1(9) . . ?
O33A S3A O31A 112.7(10) . . ?
O32A S3A C34A 106.9(7) . . ?
O33A S3A C34A 107.2(7) . . ?
O31A S3A C34A 106.8(7) . . ?
C46A C3A C32A 112.5(10) . . ?
O4A C41A C46A 120.9(12) . . ?
O4A C41A C42A 120.4(12) . . ?
C46A C41A C42A 118.6(12) . . ?
C43A C42A C41A 120.6(13) . . ?
C43A C42A C4A 120.2(12) . . ?
C41A C42A C4A 118.9(13) . . ?
C44A C43A C42A 120.0(13) . . ?
C43A C44A C45A 120.0(12) . . ?
C43A C44A S4A 118.0(10) . . ?
C45A C44A S4A 121.8(10) . . ?
C46A C45A C44A 121.5(12) . . ?
C45A C46A C41A 119.1(12) . . ?
C45A C46A C3A 120.2(12) . . ?
C41A C46A C3A 120.6(12) . . ?
O42A S4A O43A 112.2(7) . . ?
O42A S4A O41A 112.2(7) . . ?
O43A S4A O41A 110.8(6) . . ?
O42A S4A C44A 105.4(6) . . ?
O43A S4A C44A 107.9(6) . . ?
O41A S4A C44A 108.0(6) . . ?
C16A C4A C42A 106.4(10) . . ?
O1B C11B C12B 121.1(12) . . ?
O1B C11B C16B 119.2(12) . . ?
C12B C11B C16B 119.7(13) . . ?
C13B C12B C11B 119.1(12) . . ?
C13B C12B C1B 120.6(12) . . ?
C11B C12B C1B 120.1(13) . . ?
C14B C13B C12B 120.9(13) . . ?
C13B C14B C15B 121.1(14) . . ?
C13B C14B S1B 121.3(12) . . ?
C15B C14B S1B 117.5(12) . . ?
C14B C15B C16B 119.1(14) . . ?
C15B C16B C11B 120.1(13) . . ?
C15B C16B C4B 118.8(12) . . ?
C11B C16B C4B 120.9(12) . . ?
O13B S1B O11B 115.6(14) . . ?
O13B S1B O12B 111.4(16) . . ?
O11B S1B O12B 109.4(14) . . ?
O13B S1B C14B 106.5(9) . . ?
O11B S1B C14B 105.1(9) . . ?
O12B S1B C14B 108.3(9) . . ?
C26B C1B C12B 111.4(11) . . ?
O2B C21B C22B 120.5(13) . . ?
O2B C21B C26B 118.2(13) . . ?
C22B C21B C26B 121.2(14) . . ?
C21B C22B C23B 117.3(13) . . ?
C21B C22B C2B 121.7(13) . . ?
C23B C22B C2B 121.0(13) . . ?
C24B C23B C22B 122.9(14) . . ?
C23B C24B C25B 119.4(14) . . ?
C23B C24B S2B 121.6(12) . . ?
C25B C24B S2B 119.0(11) . . ?
C26B C25B C24B 121.1(14) . . ?
C25B C26B C21B 118.1(13) . . ?
C25B C26B C1B 120.5(13) . . ?
C21B C26B C1B 121.2(13) . . ?
O21B S2B O22B 113.4(13) . . ?
O21B S2B O23B 111.4(11) . . ?
O22B S2B O23B 112.6(11) . . ?
O21B S2B C24B 104.8(9) . . ?
O22B S2B C24B 107.4(8) . . ?
O23B S2B C24B 106.7(8) . . ?
C22B C2B C36B 113.7(11) . . ?
O3B C31B C36B 120.6(12) . . ?
O3B C31B C32B 119.9(11) . . ?
C36B C31B C32B 119.5(12) . . ?
C33B C32B C31B 119.8(11) . . ?
C33B C32B C3B 120.1(11) . . ?
C31B C32B C3B 120.1(11) . . ?
C34B C33B C32B 119.9(12) . . ?
C33B C34B C35B 120.2(12) . . ?
C33B C34B S3B 118.2(11) . . ?
C35B C34B S3B 121.5(10) . . ?
C36B C35B C34B 120.3(12) . . ?
C35B C36B C31B 120.2(13) . . ?
C35B C36B C2B 118.7(11) . . ?
C31B C36B C2B 121.0(12) . . ?
O32B S3B O31B 110.4(9) . . ?
O32B S3B O33B 111.7(10) . . ?
O31B S3B O33B 110.4(8) . . ?
O32B S3B C34B 107.2(7) . . ?
O31B S3B C34B 109.2(7) . . ?
O33B S3B C34B 107.7(7) . . ?
C46B C3B C32B 113.1(10) . . ?
O4B C41B C42B 120.9(11) . . ?
O4B C41B C46B 119.6(11) . . ?
C42B C41B C46B 119.4(12) . . ?
C43B C42B C41B 119.7(12) . . ?
C43B C42B C4B 119.4(12) . . ?
C41B C42B C4B 120.8(11) . . ?
C42B C43B C44B 121.8(12) . . ?
C45B C44B C43B 119.7(13) . . ?
C45B C44B S4B 120.0(10) . . ?
C43B C44B S4B 120.3(10) . . ?
C44B C45B C46B 120.5(12) . . ?
C45B C46B C41B 118.7(12) . . ?
C45B C46B C3B 120.6(11) . . ?
C41B C46B C3B 120.6(12) . . ?
O42B S4B O41B 112.1(9) . . ?
O42B S4B O43B 110.6(11) . . ?
O41B S4B O43B 112.6(9) . . ?
O42B S4B C44B 107.9(7) . . ?
O41B S4B C44B 107.2(7) . . ?
O43B S4B C44B 106.0(8) . . ?
C16B C4B C42B 112.1(10) . . ?
Er3 O17W Er3 82.2(11) 2_655 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1W Er1 Er1' O4W 18.3(12) . . . . ?
O2W Er1 Er1' O4W -68.9(10) . . . . ?
O2W' Er1 Er1' O4W -59.1(15) . . . . ?
O5W Er1 Er1' O4W 80.1(9) . . . . ?
O7W Er1 Er1' O4W -140.9(9) . . . . ?
O6W Er1 Er1' O4W 136.2(10) . . . . ?
O8W Er1 Er1' O4W 155.9(10) . . . . ?
O3W Er1 Er1' O4W -107.3(14) . . . . ?
O1W' Er1 Er1' O4W -51(2) . . . . ?
O1W Er1 Er1' O8W -137.7(9) . . . . ?
O2W Er1 Er1' O8W 135.2(7) . . . . ?
O2W' Er1 Er1' O8W 145.0(13) . . . . ?
O5W Er1 Er1' O8W -75.8(6) . . . . ?
O7W Er1 Er1' O8W 63.2(7) . . . . ?
O6W Er1 Er1' O8W -19.7(10) . . . . ?
O4W Er1 Er1' O8W -155.9(10) . . . . ?
O3W Er1 Er1' O8W 96.8(12) . . . . ?
O1W' Er1 Er1' O8W 153.2(17) . . . . ?
O1W Er1 Er1' O5W -61.9(10) . . . . ?
O2W Er1 Er1' O5W -149.0(7) . . . . ?
O2W' Er1 Er1' O5W -139.2(13) . . . . ?
O7W Er1 Er1' O5W 138.9(6) . . . . ?
O6W Er1 Er1' O5W 56.1(9) . . . . ?
O4W Er1 Er1' O5W -80.1(9) . . . . ?
O8W Er1 Er1' O5W 75.8(6) . . . . ?
O3W Er1 Er1' O5W 172.6(12) . . . . ?
O1W' Er1 Er1' O5W -131.0(18) . . . . ?
O8W Er1' O4W Er1 57.5(19) . . . . ?
O5W Er1' O4W Er1 68.2(6) . . . . ?
O1W Er1 O4W Er1' -166.2(9) . . . . ?
O2W Er1 O4W Er1' 117.9(9) . . . . ?
O2W' Er1 O4W Er1' 98.5(17) . . . . ?
O5W Er1 O4W Er1' -84.6(8) . . . . ?
O7W Er1 O4W Er1' 72.4(13) . . . . ?
O6W Er1 O4W Er1' -128.7(11) . . . . ?
O8W Er1 O4W Er1' -24.0(9) . . . . ?
O3W Er1 O4W Er1' 32.5(7) . . . . ?
O1W' Er1 O4W Er1' 154.1(11) . . . . ?
O1W Er1 O5W Er1' 138.4(8) . . . . ?
O2W Er1 O5W Er1' 108.6(14) . . . . ?
O2W' Er1 O5W Er1' 64.2(19) . . . . ?
O7W Er1 O5W Er1' -96.4(10) . . . . ?
O6W Er1 O5W Er1' -144.9(6) . . . . ?
O4W Er1 O5W Er1' 60.5(8) . . . . ?
O8W Er1 O5W Er1' -64.9(6) . . . . ?
O3W Er1 O5W Er1' -4.2(7) . . . . ?
O1W' Er1 O5W Er1' 150.1(12) . . . . ?
O4W Er1' O5W Er1 -88.2(9) . . . . ?
O8W Er1' O5W Er1 86.5(6) . . . . ?
O4W Er1' O8W Er1 -58(2) . . . . ?
O5W Er1' O8W Er1 -69.1(6) . . . . ?
O1W Er1 O8W Er1' 125.1(11) . . . . ?
O2W Er1 O8W Er1' -89.6(11) . . . . ?
O2W' Er1 O8W Er1' -47.9(18) . . . . ?
O5W Er1 O8W Er1' 85.4(7) . . . . ?
O7W Er1 O8W Er1' -115.1(7) . . . . ?
O6W Er1 O8W Er1' 166.5(7) . . . . ?
O4W Er1 O8W Er1' 23.1(9) . . . . ?
O3W Er1 O8W Er1' -34.4(7) . . . . ?
O1W' Er1 O8W Er1' -153.6(17) . . . . ?
C31 P1 C1 C71 51.5(10) . . . . ?
C11 P1 C1 C71 170.7(8) . . . . ?
C21 P1 C1 C71 -70.2(9) . . . . ?
C61 P2 C2 C74 67.1(10) . . . . ?
C51 P2 C2 C74 -52.9(10) . . . . ?
C41 P2 C2 C74 -173.6(8) . . . . ?
C31 P1 C11 C12 134.1(11) . . . . ?
C21 P1 C11 C12 -104.8(11) . . . . ?
C1 P1 C11 C12 15.7(12) . . . . ?
C31 P1 C11 C16 -50.8(11) . . . . ?
C21 P1 C11 C16 70.4(11) . . . . ?
C1 P1 C11 C16 -169.1(10) . . . . ?
C16 C11 C12 C13 -1(2) . . . . ?
P1 C11 C12 C13 174.3(10) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C13 C14 C15 C16 1(2) . . . . ?
C12 C11 C16 C15 1.7(19) . . . . ?
P1 C11 C16 C15 -173.5(10) . . . . ?
C14 C15 C16 C11 -2(2) . . . . ?
C31 P1 C21 C26 29.4(12) . . . . ?
C11 P1 C21 C26 -91.6(11) . . . . ?
C1 P1 C21 C26 150.3(10) . . . . ?
C31 P1 C21 C22 -154.8(9) . . . . ?
C11 P1 C21 C22 84.2(10) . . . . ?
C1 P1 C21 C22 -33.9(10) . . . . ?
C26 C21 C22 C23 -3.4(17) . . . . ?
P1 C21 C22 C23 -179.2(9) . . . . ?
C21 C22 C23 C24 1.6(17) . . . . ?
C22 C23 C24 C25 1(2) . . . . ?
C23 C24 C25 C26 -2(2) . . . . ?
C22 C21 C26 C25 2.5(18) . . . . ?
P1 C21 C26 C25 178.2(10) . . . . ?
C24 C25 C26 C21 0.2(19) . . . . ?
C11 P1 C31 C36 -33.2(13) . . . . ?
C21 P1 C31 C36 -153.5(11) . . . . ?
C1 P1 C31 C36 84.3(12) . . . . ?
C11 P1 C31 C32 154.7(10) . . . . ?
C21 P1 C31 C32 34.4(12) . . . . ?
C1 P1 C31 C32 -87.9(12) . . . . ?
C36 C31 C32 C33 4(2) . . . . ?
P1 C31 C32 C33 176.2(11) . . . . ?
C31 C32 C33 C34 -5(2) . . . . ?
C32 C33 C34 C35 3(3) . . . . ?
C33 C34 C35 C36 0(3) . . . . ?
C34 C35 C36 C31 -1(3) . . . . ?
C32 C31 C36 C35 -1(2) . . . . ?
P1 C31 C36 C35 -173.4(14) . . . . ?
C61 P2 C41 C46 -14.0(12) . . . . ?
C51 P2 C41 C46 106.1(10) . . . . ?
C2 P2 C41 C46 -134.3(10) . . . . ?
C61 P2 C41 C42 166.5(10) . . . . ?
C51 P2 C41 C42 -73.3(11) . . . . ?
C2 P2 C41 C42 46.3(11) . . . . ?
C46 C41 C42 C43 4(2) . . . . ?
P2 C41 C42 C43 -176.1(11) . . . . ?
C41 C42 C43 C44 -2(2) . . . . ?
C42 C43 C44 C45 -2(2) . . . . ?
C43 C44 C45 C46 4(2) . . . . ?
C44 C45 C46 C41 -0.9(19) . . . . ?
C42 C41 C46 C45 -3.2(18) . . . . ?
P2 C41 C46 C45 177.4(9) . . . . ?
C61 P2 C51 C56 -49.2(11) . . . . ?
C2 P2 C51 C56 72.5(11) . . . . ?
C41 P2 C51 C56 -170.2(10) . . . . ?
C61 P2 C51 C52 136.6(11) . . . . ?
C2 P2 C51 C52 -101.6(11) . . . . ?
C41 P2 C51 C52 15.6(13) . . . . ?
C56 C51 C52 C53 2(2) . . . . ?
P2 C51 C52 C53 176.0(12) . . . . ?
C51 C52 C53 C54 0(3) . . . . ?
C52 C53 C54 C55 -3(3) . . . . ?
C53 C54 C55 C56 5(3) . . . . ?
C54 C55 C56 C51 -3(2) . . . . ?
C52 C51 C56 C55 0(2) . . . . ?
P2 C51 C56 C55 -174.4(11) . . . . ?
C51 P2 C61 C66 -27.5(11) . . . . ?
C2 P2 C61 C66 -148.3(10) . . . . ?
C41 P2 C61 C66 94.6(11) . . . . ?
C51 P2 C61 C62 152.1(9) . . . . ?
C2 P2 C61 C62 31.3(11) . . . . ?
C41 P2 C61 C62 -85.8(10) . . . . ?
C66 C61 C62 C63 0.2(17) . . . . ?
P2 C61 C62 C63 -179.4(9) . . . . ?
C61 C62 C63 C64 -1.2(17) . . . . ?
C62 C63 C64 C65 0.2(18) . . . . ?
C63 C64 C65 C66 2(2) . . . . ?
C64 C65 C66 C61 -3(2) . . . . ?
C62 C61 C66 C65 2.0(19) . . . . ?
P2 C61 C66 C65 -178.4(11) . . . . ?
P1 C1 C71 C76 -86.9(12) . . . . ?
P1 C1 C71 C72 93.3(12) . . . . ?
C76 C71 C72 C73 -1.6(17) . . . . ?
C1 C71 C72 C73 178.2(10) . . . . ?
C71 C72 C73 C74 0.8(17) . . . . ?
C72 C73 C74 C75 -0.1(17) . . . . ?
C72 C73 C74 C2 -178.4(11) . . . . ?
P2 C2 C74 C75 -90.6(12) . . . . ?
P2 C2 C74 C73 87.7(12) . . . . ?
C73 C74 C75 C76 0.1(17) . . . . ?
C2 C74 C75 C76 178.4(11) . . . . ?
C72 C71 C76 C75 1.6(17) . . . . ?
C1 C71 C76 C75 -178.2(10) . . . . ?
C74 C75 C76 C71 -0.9(17) . . . . ?
O1A C11A C12A C13A 175.5(11) . . . . ?
C16A C11A C12A C13A -3.5(18) . . . . ?
O1A C11A C12A C1A -2.0(17) . . . . ?
C16A C11A C12A C1A 179.0(11) . . . . ?
C11A C12A C13A C14A -2(2) . . . . ?
C1A C12A C13A C14A 175.6(14) . . . . ?
C12A C13A C14A C15A 6(2) . . . . ?
C12A C13A C14A S1A -176.9(12) . . . . ?
C13A C14A C15A C16A -5(2) . . . . ?
S1A C14A C15A C16A 178.0(12) . . . . ?
C14A C15A C16A C11A 0(2) . . . . ?
C14A C15A C16A C4A 171.9(14) . . . . ?
O1A C11A C16A C15A -174.4(11) . . . . ?
C12A C11A C16A C15A 4.6(18) . . . . ?
O1A C11A C16A C4A 13.1(16) . . . . ?
C12A C11A C16A C4A -167.9(11) . . . . ?
C13A C14A S1A O11A 45.0(19) . . . . ?
C15A C14A S1A O11A -138.0(15) . . . . ?
C13A C14A S1A O12A 177.4(19) . . . . ?
C15A C14A S1A O12A -6(2) . . . . ?
C13A C14A S1A O13A -67.3(17) . . . . ?
C15A C14A S1A O13A 109.6(16) . . . . ?
C13A C12A C1A C26A 101.2(14) . . . . ?
C11A C12A C1A C26A -81.3(15) . . . . ?
O2A C21A C22A C23A 179.7(11) . . . . ?
C26A C21A C22A C23A 1.7(17) . . . . ?
O2A C21A C22A C2A 0.1(17) . . . . ?
C26A C21A C22A C2A -177.9(11) . . . . ?
C21A C22A C23A C24A -2(2) . . . . ?
C2A C22A C23A C24A 177.9(13) . . . . ?
C22A C23A C24A C25A 1(2) . . . . ?
C22A C23A C24A S2A -176.5(11) . . . . ?
C23A C24A C25A C26A -1(2) . . . . ?
S2A C24A C25A C26A 176.7(10) . . . . ?
C24A C25A C26A C21A 1.1(18) . . . . ?
C24A C25A C26A C1A -171.8(12) . . . . ?
O2A C21A C26A C25A -179.4(11) . . . . ?
C22A C21A C26A C25A -1.4(17) . . . . ?
O2A C21A C26A C1A -6.5(16) . . . . ?
C22A C21A C26A C1A 171.5(10) . . . . ?
C12A C1A C26A C25A -99.0(14) . . . . ?
C12A C1A C26A C21A 88.0(14) . . . . ?
C23A C24A S2A O23A -162.0(12) . . . . ?
C25A C24A S2A O23A 20.1(14) . . . . ?
C23A C24A S2A O22A 75.7(14) . . . . ?
C25A C24A S2A O22A -102.2(13) . . . . ?
C23A C24A S2A O21A -40.0(16) . . . . ?
C25A C24A S2A O21A 142.2(13) . . . . ?
C23A C22A C2A C36A 91.6(15) . . . . ?
C21A C22A C2A C36A -88.9(16) . . . . ?
O3A C31A C32A C33A 177.2(11) . . . . ?
C36A C31A C32A C33A -3(2) . . . . ?
O3A C31A C32A C3A -5.4(18) . . . . ?
C36A C31A C32A C3A 174.7(12) . . . . ?
C31A C32A C33A C34A 0(2) . . . . ?
C3A C32A C33A C34A -177.3(12) . . . . ?
C32A C33A C34A C35A 2(2) . . . . ?
C32A C33A C34A S3A 178.4(10) . . . . ?
C33A C34A C35A C36A -2(2) . . . . ?
S3A C34A C35A C36A -178.1(10) . . . . ?
C34A C35A C36A C31A -0.4(19) . . . . ?
C34A C35A C36A C2A 178.1(12) . . . . ?
C32A C31A C36A C35A 2.9(19) . . . . ?
O3A C31A C36A C35A -177.0(11) . . . . ?
C32A C31A C36A C2A -175.6(12) . . . . ?
O3A C31A C36A C2A 4.5(19) . . . . ?
C22A C2A C36A C35A -100.0(14) . . . . ?
C22A C2A C36A C31A 78.5(17) . . . . ?
C33A C34A S3A O32A -70.8(13) . . . . ?
C35A C34A S3A O32A 105.2(12) . . . . ?
C33A C34A S3A O33A 49.2(14) . . . . ?
C35A C34A S3A O33A -134.8(13) . . . . ?
C33A C34A S3A O31A 170.2(12) . . . . ?
C35A C34A S3A O31A -13.8(14) . . . . ?
C31A C32A C3A C46A -69.2(16) . . . . ?
C33A C32A C3A C46A 108.1(14) . . . . ?
O4A C41A C42A C43A -177.8(10) . . . . ?
C46A C41A C42A C43A 1.6(17) . . . . ?
O4A C41A C42A C4A -3.7(16) . . . . ?
C46A C41A C42A C4A 175.6(10) . . . . ?
C41A C42A C43A C44A 0.9(17) . . . . ?
C4A C42A C43A C44A -173.1(11) . . . . ?
C42A C43A C44A C45A -1.9(17) . . . . ?
C42A C43A C44A S4A 174.0(9) . . . . ?
C43A C44A C45A C46A 0.4(18) . . . . ?
S4A C44A C45A C46A -175.4(9) . . . . ?
C44A C45A C46A C41A 2.1(18) . . . . ?
C44A C45A C46A C3A 179.7(11) . . . . ?
O4A C41A C46A C45A 176.3(10) . . . . ?
C42A C41A C46A C45A -3.1(17) . . . . ?
O4A C41A C46A C3A -1.2(17) . . . . ?
C42A C41A C46A C3A 179.4(10) . . . . ?
C32A C3A C46A C45A -70.9(15) . . . . ?
C32A C3A C46A C41A 106.6(14) . . . . ?
C43A C44A S4A O42A -57.0(11) . . . . ?
C45A C44A S4A O42A 118.9(10) . . . . ?
C43A C44A S4A O43A 63.0(11) . . . . ?
C45A C44A S4A O43A -121.1(10) . . . . ?
C43A C44A S4A O41A -177.2(9) . . . . ?
C45A C44A S4A O41A -1.3(11) . . . . ?
C15A C16A C4A C42A -95.0(14) . . . . ?
C11A C16A C4A C42A 77.2(14) . . . . ?
C43A C42A C4A C16A 61.4(14) . . . . ?
C41A C42A C4A C16A -112.7(12) . . . . ?
O1B C11B C12B C13B 177.6(11) . . . . ?
C16B C11B C12B C13B -0.3(18) . . . . ?
O1B C11B C12B C1B -7.5(18) . . . . ?
C16B C11B C12B C1B 174.7(12) . . . . ?
C11B C12B C13B C14B -0.8(19) . . . . ?
C1B C12B C13B C14B -175.7(12) . . . . ?
C12B C13B C14B C15B 2(2) . . . . ?
C12B C13B C14B S1B -175.2(10) . . . . ?
C13B C14B C15B C16B -2(2) . . . . ?
S1B C14B C15B C16B 175.4(10) . . . . ?
C14B C15B C16B C11B 0.7(19) . . . . ?
C14B C15B C16B C4B 175.3(11) . . . . ?
O1B C11B C16B C15B -177.6(11) . . . . ?
C12B C11B C16B C15B 0.3(19) . . . . ?
O1B C11B C16B C4B 8.0(18) . . . . ?
C12B C11B C16B C4B -174.1(11) . . . . ?
C13B C14B S1B O13B -142.4(17) . . . . ?
C15B C14B S1B O13B 40.3(18) . . . . ?
C13B C14B S1B O11B -19.3(16) . . . . ?
C15B C14B S1B O11B 163.5(14) . . . . ?
C13B C14B S1B O12B 97.6(16) . . . . ?
C15B C14B S1B O12B -79.6(16) . . . . ?
C13B C12B C1B C26B 85.9(16) . . . . ?
C11B C12B C1B C26B -89.0(15) . . . . ?
O2B C21B C22B C23B -178.4(13) . . . . ?
C26B C21B C22B C23B 1.7(19) . . . . ?
O2B C21B C22B C2B 0(2) . . . . ?
C26B C21B C22B C2B 179.7(12) . . . . ?
C21B C22B C23B C24B -1(2) . . . . ?
C2B C22B C23B C24B -178.6(13) . . . . ?
C22B C23B C24B C25B -1(2) . . . . ?
C22B C23B C24B S2B 175.9(11) . . . . ?
C23B C24B C25B C26B 2(2) . . . . ?
S2B C24B C25B C26B -175.2(10) . . . . ?
C24B C25B C26B C21B -0.8(19) . . . . ?
C24B C25B C26B C1B 174.8(12) . . . . ?
O2B C21B C26B C25B 179.1(13) . . . . ?
C22B C21B C26B C25B -1.1(19) . . . . ?
O2B C21B C26B C1B 3(2) . . . . ?
C22B C21B C26B C1B -176.7(12) . . . . ?
C12B C1B C26B C25B -82.1(15) . . . . ?
C12B C1B C26B C21B 93.4(16) . . . . ?
C23B C24B S2B O21B 166.6(15) . . . . ?
C25B C24B S2B O21B -16.3(16) . . . . ?
C23B C24B S2B O22B -72.5(16) . . . . ?
C25B C24B S2B O22B 104.6(14) . . . . ?
C23B C24B S2B O23B 48.4(15) . . . . ?
C25B C24B S2B O23B -134.5(13) . . . . ?
C21B C22B C2B C36B -93.3(15) . . . . ?
C23B C22B C2B C36B 84.6(15) . . . . ?
O3B C31B C32B C33B -178.1(10) . . . . ?
C36B C31B C32B C33B 3.1(17) . . . . ?
O3B C31B C32B C3B -1.2(17) . . . . ?
C36B C31B C32B C3B 180.0(11) . . . . ?
C31B C32B C33B C34B -1.0(18) . . . . ?
C3B C32B C33B C34B -178.0(11) . . . . ?
C32B C33B C34B C35B -1.7(18) . . . . ?
C32B C33B C34B S3B 179.7(9) . . . . ?
C33B C34B C35B C36B 2.3(19) . . . . ?
S3B C34B C35B C36B -179.1(10) . . . . ?
C34B C35B C36B C31B -0.3(19) . . . . ?
C34B C35B C36B C2B 176.1(12) . . . . ?
O3B C31B C36B C35B 178.8(11) . . . . ?
C32B C31B C36B C35B -2.4(18) . . . . ?
O3B C31B C36B C2B 2.5(18) . . . . ?
C32B C31B C36B C2B -178.7(11) . . . . ?
C22B C2B C36B C35B -99.5(14) . . . . ?
C22B C2B C36B C31B 76.8(16) . . . . ?
C33B C34B S3B O32B -57.1(13) . . . . ?
C35B C34B S3B O32B 124.3(13) . . . . ?
C33B C34B S3B O31B -176.8(11) . . . . ?
C35B C34B S3B O31B 4.6(14) . . . . ?
C33B C34B S3B O33B 63.3(13) . . . . ?
C35B C34B S3B O33B -115.3(12) . . . . ?
C33B C32B C3B C46B 97.5(14) . . . . ?
C31B C32B C3B C46B -79.4(14) . . . . ?
O4B C41B C42B C43B -179.4(11) . . . . ?
C46B C41B C42B C43B 3.7(17) . . . . ?
O4B C41B C42B C4B -3.1(17) . . . . ?
C46B C41B C42B C4B 180.0(11) . . . . ?
C41B C42B C43B C44B -1.7(18) . . . . ?
C4B C42B C43B C44B -178.0(11) . . . . ?
C42B C43B C44B C45B -0.2(18) . . . . ?
C42B C43B C44B S4B -176.9(10) . . . . ?
C43B C44B C45B C46B 0.2(18) . . . . ?
S4B C44B C45B C46B 176.8(9) . . . . ?
C44B C45B C46B C41B 1.9(17) . . . . ?
C44B C45B C46B C3B 178.1(11) . . . . ?
O4B C41B C46B C45B 179.3(11) . . . . ?
C42B C41B C46B C45B -3.8(17) . . . . ?
O4B C41B C46B C3B 3.1(17) . . . . ?
C42B C41B C46B C3B -180.0(10) . . . . ?
C32B C3B C46B C45B -84.2(14) . . . . ?
C32B C3B C46B C41B 91.9(14) . . . . ?
C45B C44B S4B O42B 144.6(12) . . . . ?
C43B C44B S4B O42B -38.8(13) . . . . ?
C45B C44B S4B O41B 23.6(13) . . . . ?
C43B C44B S4B O41B -159.7(11) . . . . ?
C45B C44B S4B O43B -96.9(13) . . . . ?
C43B C44B S4B O43B 79.8(13) . . . . ?
C15B C16B C4B C42B -87.4(14) . . . . ?
C11B C16B C4B C42B 87.1(15) . . . . ?
C43B C42B C4B C16B 84.8(14) . . . . ?
C41B C42B C4B C16B -91.5(15) . . . . ?
O17W Er3 O17W Er3 0.000(2) 2_655 . . 2_655 ?
O19W Er3 O17W Er3 77.6(16) . . . 2_655 ?
O18W Er3 O17W Er3 -41(4) . . . 2_655 ?

_diffrn_measured_fraction_theta_max 0.893
_diffrn_reflns_theta_full        26.88
_diffrn_measured_fraction_theta_full 0.893
_refine_diff_density_max         4.711
_refine_diff_density_min         -3.056
_refine_diff_density_rms         0.211


data_compound-5
_database_code_depnum_ccdc_archive 'CCDC 642646'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C44 H38 P2), C28 H19 O16 S4, H10 Na O5, 4.5(H2 O)'
_chemical_formula_sum            'C116 H114 Na O25.50 P4 S4'
_chemical_formula_weight         2191.18

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.8462(6)
_cell_length_b                   21.114(1)
_cell_length_c                   33.652(1)
_cell_angle_alpha                90.0
_cell_angle_beta                 93.277(3)
_cell_angle_gamma                90.0
_cell_volume                     10531.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    30983
_cell_measurement_theta_min      2.6028
_cell_measurement_theta_max      27.3981

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.382
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4596
_exptl_absorpt_coefficient_mu    0.232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9026
_exptl_absorpt_correction_T_max  0.9771
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur-S, Sapphire CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean 16.0009
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            174690
_diffrn_reflns_av_R_equivalents  0.1051
_diffrn_reflns_av_sigmaI/netI    0.1614
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.61
_diffrn_reflns_theta_max         27.45
_reflns_number_total             21959
_reflns_number_gt                12388
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.9 (release 23-03-2006 CrysAlis171 .NET)
(compiled Mar 23 2006,23:39:28)
;

_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'X-Seed 2.0 (Barbour, 2001)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness 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 threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) 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^)+(0.0921P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         21959
_refine_ls_number_parameters     1355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1957
_refine_ls_R_factor_gt           0.1013
_refine_ls_wR_factor_ref         0.2179
_refine_ls_wR_factor_gt          0.1893
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O -0.0640(2) 0.03347(16) 0.13523(10) 0.0327(9) Uani 1 1 d . . .
H1 H -0.0673 0.0518 0.1131 0.049 Uiso 0.50 1 calc PR A 1
C11 C -0.1054(3) 0.0686(2) 0.16187(15) 0.0256(12) Uani 1 1 d . . .
C12 C -0.1870(3) 0.0992(2) 0.15041(15) 0.0241(11) Uani 1 1 d . . .
C13 C -0.2307(3) 0.1348(2) 0.17812(15) 0.0266(12) Uani 1 1 d . . .
H13 H -0.2863 0.1547 0.1705 0.032 Uiso 1 1 calc R . .
C14 C -0.1948(3) 0.1419(2) 0.21666(15) 0.0279(12) Uani 1 1 d . . .
C15 C -0.1152(3) 0.1108(2) 0.22800(14) 0.0280(12) Uani 1 1 d . . .
H15 H -0.0917 0.1143 0.2548 0.034 Uiso 1 1 calc R . .
C16 C -0.0693(3) 0.0749(2) 0.20156(16) 0.0292(12) Uani 1 1 d . . .
S1 S -0.25384(9) 0.18846(7) 0.25015(4) 0.0389(4) Uani 1 1 d . . .
O11 O -0.1980(2) 0.18922(19) 0.28689(10) 0.0444(10) Uani 1 1 d . . .
O12 O -0.2641(3) 0.25124(18) 0.23183(11) 0.0511(11) Uani 1 1 d . . .
O13 O -0.3405(2) 0.1575(2) 0.25421(11) 0.0509(11) Uani 1 1 d . . .
C1 C -0.2265(3) 0.0942(2) 0.10810(14) 0.0242(11) Uani 1 1 d . . .
H1A H -0.2930 0.0971 0.1081 0.029 Uiso 1 1 calc R . .
H1B H -0.2112 0.0522 0.0972 0.029 Uiso 1 1 calc R . .
O2 O -0.0625(2) 0.08421(15) 0.06760(10) 0.0260(8) Uani 1 1 d . . .
H2 H -0.0679 0.0697 0.0906 0.039 Uiso 0.50 1 calc PR B 2
C21 C -0.1102(3) 0.1387(2) 0.06319(14) 0.0221(11) Uani 1 1 d . . .
C22 C -0.0784(3) 0.1873(2) 0.03970(14) 0.0254(11) Uani 1 1 d . . .
C23 C -0.1287(3) 0.2429(2) 0.03492(14) 0.0271(12) Uani 1 1 d . . .
H23 H -0.1066 0.2765 0.0194 0.033 Uiso 1 1 calc R . .
C24 C -0.2105(3) 0.2499(2) 0.05243(14) 0.0237(11) Uani 1 1 d . . .
C25 C -0.2410(3) 0.2013(2) 0.07557(14) 0.0260(12) Uani 1 1 d . . .
H25 H -0.2967 0.2060 0.0878 0.031 Uiso 1 1 calc R . .
C26 C -0.1920(3) 0.1455(2) 0.08129(14) 0.0234(11) Uani 1 1 d . . .
S2 S -0.28230(8) 0.31503(6) 0.04152(4) 0.0315(3) Uani 1 1 d . . .
O21 O -0.2271(2) 0.36637(16) 0.02792(11) 0.0363(9) Uani 1 1 d . . .
O22 O -0.3467(2) 0.29190(17) 0.01091(13) 0.0509(11) Uani 1 1 d . . .
O23 O -0.3236(2) 0.32972(17) 0.07857(12) 0.0442(10) Uani 1 1 d . . .
C2 C 0.0108(3) 0.1810(3) 0.01917(15) 0.0324(13) Uani 1 1 d . . .
H2A H 0.0151 0.1377 0.0081 0.039 Uiso 1 1 calc R . .
H2B H 0.0108 0.2113 -0.0033 0.039 Uiso 1 1 calc R . .
O3 O 0.1117(2) 0.08325(17) 0.06212(12) 0.0440(10) Uani 1 1 d . . .
H3 H 0.0551 0.0808 0.0608 0.066 Uiso 1 1 calc R . .
C31 C 0.1372(3) 0.1453(2) 0.06793(16) 0.0308(13) Uani 1 1 d . . .
C32 C 0.2123(3) 0.1575(2) 0.09338(15) 0.0286(12) Uani 1 1 d . . .
C33 C 0.2444(3) 0.2188(2) 0.09698(16) 0.0295(12) Uani 1 1 d . . .
H33 H 0.2952 0.2276 0.1145 0.035 Uiso 1 1 calc R . .
C34 C 0.2030(3) 0.2676(2) 0.07527(15) 0.0296(13) Uani 1 1 d . . .
C35 C 0.1257(3) 0.2547(3) 0.05089(15) 0.0304(13) Uani 1 1 d . . .
H35 H 0.0953 0.2882 0.0369 0.036 Uiso 1 1 calc R . .
C36 C 0.0934(3) 0.1935(2) 0.04711(14) 0.0263(12) Uani 1 1 d . . .
S3 S 0.25225(9) 0.34430(6) 0.07780(4) 0.0332(3) Uani 1 1 d . . .
O31 O 0.2066(2) 0.38201(16) 0.04716(11) 0.0384(9) Uani 1 1 d . . .
O32 O 0.2394(2) 0.36793(17) 0.11752(11) 0.0406(9) Uani 1 1 d . . .
O33 O 0.3473(2) 0.33406(17) 0.07100(12) 0.0479(11) Uani 1 1 d . . .
C3 C 0.2555(3) 0.1048(2) 0.11896(17) 0.0374(14) Uani 1 1 d . . .
H3A H 0.2417 0.0632 0.1064 0.045 Uiso 1 1 calc R . .
H3B H 0.3219 0.1102 0.1208 0.045 Uiso 1 1 calc R . .
O4 O 0.1112(2) 0.02897(17) 0.14166(11) 0.0389(9) Uani 1 1 d . . .
H4 H 0.0554 0.0246 0.1435 0.058 Uiso 1 1 calc R . .
C41 C 0.1433(3) 0.0706(2) 0.16933(16) 0.0284(12) Uani 1 1 d . . .
C42 C 0.1041(3) 0.0773(2) 0.20579(17) 0.0330(13) Uani 1 1 d . . .
C43 C 0.1455(4) 0.1185(3) 0.23439(17) 0.0387(14) Uani 1 1 d . . .
H43 H 0.1208 0.1238 0.2596 0.046 Uiso 1 1 calc R . .
C44 C 0.2245(4) 0.1518(2) 0.22483(18) 0.0381(14) Uani 1 1 d . . .
C45 C 0.2599(4) 0.1453(3) 0.18890(18) 0.0397(14) Uani 1 1 d . . .
H45 H 0.3130 0.1681 0.1834 0.048 Uiso 1 1 calc R . .
C46 C 0.2202(3) 0.1062(2) 0.16011(17) 0.0329(13) Uani 1 1 d . . .
S4 S 0.27725(10) 0.20530(8) 0.25924(5) 0.0495(4) Uani 1 1 d . . .
O41 O 0.2215(3) 0.2068(2) 0.29253(13) 0.0671(13) Uani 1 1 d . . .
O42 O 0.3681(2) 0.1826(2) 0.26855(13) 0.0668(14) Uani 1 1 d . . .
O43 O 0.2805(4) 0.2656(2) 0.23910(15) 0.099(2) Uani 1 1 d . . .
C4 C 0.0186(3) 0.0411(3) 0.21488(16) 0.0324(13) Uani 1 1 d . . .
H4A H 0.0190 0.0336 0.2439 0.039 Uiso 1 1 calc R . .
H4B H 0.0198 -0.0007 0.2016 0.039 Uiso 1 1 calc R . .
P1A P 0.00845(9) 0.33265(6) 0.27069(4) 0.0299(3) Uani 1 1 d . . .
C1A C 0.0068(3) 0.2570(2) 0.29666(14) 0.0290(12) Uani 1 1 d . . .
H1AA H -0.0449 0.2321 0.2853 0.035 Uiso 1 1 calc R . .
H1BA H 0.0625 0.2336 0.2910 0.035 Uiso 1 1 calc R . .
C11A C -0.0078(3) 0.3150(2) 0.21916(16) 0.0333(13) Uani 1 1 d . . .
C12A C 0.0337(5) 0.2626(3) 0.20367(19) 0.0602(19) Uani 1 1 d . . .
H12A H 0.0719 0.2369 0.2206 0.072 Uiso 1 1 calc R . .
C13A C 0.0199(5) 0.2468(3) 0.16317(19) 0.067(2) Uani 1 1 d . . .
H13A H 0.0463 0.2096 0.1531 0.080 Uiso 1 1 calc R . .
C14A C -0.0310(5) 0.2850(4) 0.13864(19) 0.065(2) Uani 1 1 d . . .
H14A H -0.0394 0.2754 0.1111 0.078 Uiso 1 1 calc R . .
C15A C -0.0699(7) 0.3372(5) 0.1540(2) 0.116(4) Uani 1 1 d . . .
H15A H -0.1051 0.3641 0.1367 0.139 Uiso 1 1 calc R . .
C16A C -0.0602(6) 0.3523(4) 0.1940(2) 0.088(3) Uani 1 1 d . . .
H16A H -0.0898 0.3884 0.2039 0.106 Uiso 1 1 calc R . .
C21A C -0.0806(3) 0.3829(2) 0.28588(15) 0.0319(13) Uani 1 1 d . . .
C22A C -0.1665(4) 0.3573(3) 0.28697(16) 0.0403(14) Uani 1 1 d . . .
H22A H -0.1766 0.3139 0.2807 0.048 Uiso 1 1 calc R . .
C23A C -0.2377(4) 0.3957(3) 0.29731(18) 0.0512(17) Uani 1 1 d . . .
H23A H -0.2964 0.3783 0.2990 0.061 Uiso 1 1 calc R . .
C24A C -0.2231(5) 0.4584(3) 0.30498(18) 0.0551(18) Uani 1 1 d . . .
H24A H -0.2725 0.4847 0.3107 0.066 Uiso 1 1 calc R . .
C25A C -0.1384(5) 0.4841(3) 0.3046(2) 0.062(2) Uani 1 1 d . . .
H25A H -0.1289 0.5277 0.3106 0.075 Uiso 1 1 calc R . .
C26A C -0.0668(4) 0.4458(3) 0.29530(18) 0.0479(16) Uani 1 1 d . . .
H26A H -0.0077 0.4631 0.2954 0.058 Uiso 1 1 calc R . .
C31A C 0.1151(4) 0.3725(3) 0.27992(17) 0.0375(14) Uani 1 1 d . . .
C32A C 0.1413(4) 0.3944(3) 0.3181(2) 0.0482(16) Uani 1 1 d . . .
H32A H 0.1006 0.3908 0.3388 0.058 Uiso 1 1 calc R . .
C33A C 0.2246(4) 0.4210(3) 0.3262(2) 0.0533(17) Uani 1 1 d . . .
H33A H 0.2414 0.4362 0.3522 0.064 Uiso 1 1 calc R . .
C34A C 0.2836(5) 0.4252(3) 0.2962(3) 0.068(2) Uani 1 1 d . . .
H34A H 0.3420 0.4423 0.3019 0.082 Uiso 1 1 calc R . .
C35A C 0.2602(4) 0.4054(3) 0.2585(2) 0.067(2) Uani 1 1 d . . .
H35A H 0.3017 0.4093 0.2381 0.080 Uiso 1 1 calc R . .
C36A C 0.1731(4) 0.3788(3) 0.2496(2) 0.0559(18) Uani 1 1 d . . .
H36A H 0.1553 0.3656 0.2234 0.067 Uiso 1 1 calc R . .
P2A P -0.02303(8) 0.34696(6) 0.48567(4) 0.0266(3) Uani 1 1 d . . .
C2A C -0.0209(3) 0.2651(2) 0.46869(14) 0.0269(12) Uani 1 1 d . . .
H2AA H 0.0311 0.2430 0.4822 0.032 Uiso 1 1 calc R . .
H2BA H -0.0766 0.2434 0.4761 0.032 Uiso 1 1 calc R . .
C41A C -0.0110(3) 0.3503(2) 0.53874(15) 0.0273(12) Uani 1 1 d . . .
C42A C -0.0291(3) 0.2988(3) 0.56249(17) 0.0357(14) Uani 1 1 d . . .
H42A H -0.0481 0.2599 0.5506 0.043 Uiso 1 1 calc R . .
C43A C -0.0194(4) 0.3040(3) 0.60366(17) 0.0431(15) Uani 1 1 d . . .
H43A H -0.0321 0.2687 0.6199 0.052 Uiso 1 1 calc R . .
C44A C 0.0084(3) 0.3598(3) 0.62077(17) 0.0362(14) Uani 1 1 d . . .
H44A H 0.0148 0.3632 0.6489 0.043 Uiso 1 1 calc R . .
C45A C 0.0271(3) 0.4113(3) 0.59749(16) 0.0328(13) Uani 1 1 d . . .
H45A H 0.0468 0.4499 0.6096 0.039 Uiso 1 1 calc R . .
C46A C 0.0174(3) 0.4068(2) 0.55658(15) 0.0301(12) Uani 1 1 d . . .
H46A H 0.0302 0.4424 0.5406 0.036 Uiso 1 1 calc R . .
C51A C 0.0727(3) 0.3884(2) 0.46804(14) 0.0266(12) Uani 1 1 d . . .
C52A C 0.1574(3) 0.3724(2) 0.48436(15) 0.0279(12) Uani 1 1 d . . .
H52A H 0.1632 0.3402 0.5041 0.033 Uiso 1 1 calc R . .
C53A C 0.2328(3) 0.4024(2) 0.47236(15) 0.0313(13) Uani 1 1 d . . .
H53A H 0.2907 0.3909 0.4836 0.038 Uiso 1 1 calc R . .
C54A C 0.2245(4) 0.4490(3) 0.44413(18) 0.0421(15) Uani 1 1 d . . .
H54A H 0.2767 0.4700 0.4357 0.050 Uiso 1 1 calc R . .
C55A C 0.1399(4) 0.4655(3) 0.4278(2) 0.0517(17) Uani 1 1 d . . .
H55A H 0.1344 0.4983 0.4085 0.062 Uiso 1 1 calc R . .
C56A C 0.0636(3) 0.4349(2) 0.43931(16) 0.0336(13) Uani 1 1 d . . .
H56A H 0.0058 0.4457 0.4277 0.040 Uiso 1 1 calc R . .
C61A C -0.1276(3) 0.3839(2) 0.46883(16) 0.0291(12) Uani 1 1 d . . .
C62A C -0.1515(3) 0.3905(2) 0.42808(16) 0.0302(12) Uani 1 1 d . . .
H62A H -0.1103 0.3783 0.4089 0.036 Uiso 1 1 calc R . .
C63A C -0.2350(3) 0.4147(2) 0.41596(16) 0.0339(13) Uani 1 1 d . . .
H63A H -0.2519 0.4184 0.3884 0.041 Uiso 1 1 calc R . .
C64A C -0.2945(3) 0.4338(3) 0.44419(18) 0.0380(14) Uani 1 1 d . . .
H64A H -0.3518 0.4505 0.4358 0.046 Uiso 1 1 calc R . .
C65A C -0.2708(3) 0.4287(3) 0.48391(18) 0.0373(14) Uani 1 1 d . . .
H65A H -0.3109 0.4430 0.5030 0.045 Uiso 1 1 calc R . .
C66A C -0.1881(3) 0.4028(2) 0.49617(16) 0.0341(13) Uani 1 1 d . . .
H66A H -0.1728 0.3979 0.5238 0.041 Uiso 1 1 calc R . .
C71A C 0.0003(3) 0.2601(2) 0.34161(14) 0.0228(11) Uani 1 1 d . . .
C72A C -0.0830(3) 0.2515(2) 0.35795(15) 0.0260(12) Uani 1 1 d . . .
H72A H -0.1355 0.2450 0.3410 0.031 Uiso 1 1 calc R . .
C73A C -0.0896(3) 0.2522(2) 0.39881(15) 0.0267(12) Uani 1 1 d . . .
H73A H -0.1468 0.2466 0.4095 0.032 Uiso 1 1 calc R . .
C74A C -0.0137(3) 0.2611(2) 0.42439(14) 0.0225(11) Uani 1 1 d . . .
C75A C 0.0692(3) 0.2682(2) 0.40762(16) 0.0291(12) Uani 1 1 d . . .
H75A H 0.1220 0.2740 0.4246 0.035 Uiso 1 1 calc R . .
C76A C 0.0766(3) 0.2671(2) 0.36728(16) 0.0296(12) Uani 1 1 d . . .
H76A H 0.1343 0.2711 0.3567 0.035 Uiso 1 1 calc R . .
P1B P 0.29343(8) 0.07477(6) 0.37641(4) 0.0294(3) Uani 1 1 d . . .
C1B C 0.3147(3) 0.0252(3) 0.42001(17) 0.0357(14) Uani 1 1 d . . .
H1AB H 0.2781 0.0412 0.4416 0.043 Uiso 1 1 calc R . .
H1BB H 0.2939 -0.0183 0.4135 0.043 Uiso 1 1 calc R . .
C11B C 0.1799(3) 0.0583(2) 0.35795(15) 0.0280(12) Uani 1 1 d . . .
C12B C 0.1539(4) -0.0041(3) 0.3507(2) 0.0519(18) Uani 1 1 d . . .
H12B H 0.1960 -0.0374 0.3559 0.062 Uiso 1 1 calc R . .
C13B C 0.0677(4) -0.0181(3) 0.3362(2) 0.0519(17) Uani 1 1 d . . .
H13B H 0.0502 -0.0608 0.3315 0.062 Uiso 1 1 calc R . .
C14B C 0.0069(3) 0.0304(3) 0.32857(16) 0.0361(14) Uani 1 1 d . . .
H14B H -0.0528 0.0211 0.3185 0.043 Uiso 1 1 calc R . .
C15B C 0.0324(3) 0.0924(3) 0.33549(16) 0.0353(13) Uani 1 1 d . . .
H15B H -0.0104 0.1254 0.3307 0.042 Uiso 1 1 calc R . .
C16B C 0.1196(3) 0.1074(2) 0.34938(14) 0.0263(12) Uani 1 1 d . . .
H16B H 0.1377 0.1503 0.3529 0.032 Uiso 1 1 calc R . .
C21B C 0.3086(3) 0.1564(2) 0.39043(15) 0.0288(12) Uani 1 1 d . . .
C22B C 0.2801(3) 0.1789(3) 0.42642(16) 0.0322(13) Uani 1 1 d . . .
H22B H 0.2508 0.1513 0.4438 0.039 Uiso 1 1 calc R . .
C23B C 0.2944(3) 0.2414(3) 0.43688(17) 0.0367(14) Uani 1 1 d . . .
H23B H 0.2757 0.2565 0.4617 0.044 Uiso 1 1 calc R . .
C24B C 0.3355(4) 0.2822(3) 0.4116(2) 0.0511(18) Uani 1 1 d . . .
H24B H 0.3447 0.3252 0.4189 0.061 Uiso 1 1 calc R . .
C25B C 0.3628(4) 0.2608(3) 0.3761(2) 0.0571(19) Uani 1 1 d . . .
H25B H 0.3912 0.2889 0.3587 0.069 Uiso 1 1 calc R . .
C26B C 0.3492(4) 0.1974(2) 0.36514(19) 0.0457(16) Uani 1 1 d . . .
H26B H 0.3680 0.1827 0.3403 0.055 Uiso 1 1 calc R . .
C31B C 0.3697(3) 0.0576(2) 0.33850(17) 0.0338(13) Uani 1 1 d . . .
C32B C 0.4614(3) 0.0687(3) 0.34557(17) 0.0391(14) Uani 1 1 d . . .
H32B H 0.4839 0.0812 0.3714 0.047 Uiso 1 1 calc R . .
C33B C 0.5200(4) 0.0618(3) 0.3159(2) 0.059(2) Uani 1 1 d . . .
H33B H 0.5828 0.0688 0.3212 0.071 Uiso 1 1 calc R . .
C34B C 0.4883(4) 0.0451(3) 0.2788(2) 0.068(2) Uani 1 1 d . . .
H34B H 0.5291 0.0405 0.2583 0.081 Uiso 1 1 calc R . .
C35B C 0.3971(4) 0.0345(3) 0.2704(2) 0.067(2) Uani 1 1 d . . .
H35B H 0.3756 0.0236 0.2442 0.080 Uiso 1 1 calc R . .
C36B C 0.3371(4) 0.0400(3) 0.30037(18) 0.0434(15) Uani 1 1 d . . .
H36B H 0.2746 0.0319 0.2950 0.052 Uiso 1 1 calc R . .
P2B P 0.76082(8) 0.06862(6) 0.43561(4) 0.0227(3) Uani 1 1 d . . .
C2B C 0.6958(3) 0.0223(2) 0.46943(14) 0.0225(11) Uani 1 1 d . . .
H2AB H 0.7187 -0.0217 0.4701 0.027 Uiso 1 1 calc R . .
H2BB H 0.7051 0.0400 0.4966 0.027 Uiso 1 1 calc R . .
C41B C 0.8750(3) 0.0728(2) 0.45560(15) 0.0247(11) Uani 1 1 d . . .
C42B C 0.8961(4) 0.0814(3) 0.49534(17) 0.0410(15) Uani 1 1 d . . .
H42B H 0.8487 0.0850 0.5130 0.049 Uiso 1 1 calc R . .
C43B C 0.9842(4) 0.0852(3) 0.51041(18) 0.0462(16) Uani 1 1 d . . .
H43B H 0.9971 0.0911 0.5381 0.055 Uiso 1 1 calc R . .
C44B C 1.0529(4) 0.0803(3) 0.4852(2) 0.0468(16) Uani 1 1 d . . .
H44B H 1.1139 0.0838 0.4951 0.056 Uiso 1 1 calc R . .
C45B C 1.0333(4) 0.0704(5) 0.4463(2) 0.095(3) Uani 1 1 d . . .
H45B H 1.0809 0.0656 0.4288 0.114 Uiso 1 1 calc R . .
C46B C 0.9436(4) 0.0672(4) 0.4309(2) 0.076(3) Uani 1 1 d . . .
H46B H 0.9309 0.0611 0.4032 0.092 Uiso 1 1 calc R . .
C51B C 0.7605(3) 0.0325(2) 0.38763(14) 0.0251(12) Uani 1 1 d . . .
C52B C 0.7643(3) -0.0330(3) 0.38554(16) 0.0350(13) Uani 1 1 d . . .
H52B H 0.7631 -0.0577 0.4091 0.042 Uiso 1 1 calc R . .
C53B C 0.7697(4) -0.0623(3) 0.34891(18) 0.0493(16) Uani 1 1 d . . .
H53B H 0.7742 -0.1071 0.3476 0.059 Uiso 1 1 calc R . .
C54B C 0.7687(4) -0.0272(3) 0.31410(18) 0.0465(16) Uani 1 1 d . . .
H54B H 0.7694 -0.0479 0.2891 0.056 Uiso 1 1 calc R . .
C55B C 0.7665(3) 0.0375(3) 0.31605(16) 0.0372(14) Uani 1 1 d . . .
H55B H 0.7670 0.0619 0.2923 0.045 Uiso 1 1 calc R . .
C56B C 0.7636(3) 0.0675(3) 0.35227(15) 0.0301(12) Uani 1 1 d . . .
H56B H 0.7637 0.1125 0.3533 0.036 Uiso 1 1 calc R . .
C61B C 0.7120(3) 0.1471(2) 0.43216(15) 0.0230(11) Uani 1 1 d . . .
C62B C 0.6485(3) 0.1624(2) 0.40210(16) 0.0325(13) Uani 1 1 d . . .
H62B H 0.6310 0.1318 0.3825 0.039 Uiso 1 1 calc R . .
C63B C 0.6099(4) 0.2227(3) 0.40055(18) 0.0409(15) Uani 1 1 d . . .
H63B H 0.5657 0.2328 0.3800 0.049 Uiso 1 1 calc R . .
C64B C 0.6356(4) 0.2676(3) 0.42856(18) 0.0388(14) Uani 1 1 d . . .
H64B H 0.6113 0.3091 0.4268 0.047 Uiso 1 1 calc R . .
C65B C 0.6962(4) 0.2520(3) 0.45888(18) 0.0373(14) Uani 1 1 d . . .
H65B H 0.7117 0.2825 0.4789 0.045 Uiso 1 1 calc R . .
C66B C 0.7363(3) 0.1917(2) 0.46121(16) 0.0313(13) Uani 1 1 d . . .
H66B H 0.7793 0.1816 0.4823 0.038 Uiso 1 1 calc R . .
C71B C 0.4120(3) 0.0224(2) 0.43530(16) 0.0291(12) Uani 1 1 d . . .
C72B C 0.4491(3) 0.0694(2) 0.45952(15) 0.0311(13) Uani 1 1 d . . .
H72B H 0.4116 0.1023 0.4685 0.037 Uiso 1 1 calc R . .
C73B C 0.5413(3) 0.0697(2) 0.47109(14) 0.0243(11) Uani 1 1 d . . .
H73B H 0.5660 0.1023 0.4878 0.029 Uiso 1 1 calc R . .
C74B C 0.5961(3) 0.0215(2) 0.45791(14) 0.0234(11) Uani 1 1 d . . .
C75B C 0.5583(3) -0.0271(2) 0.43461(15) 0.0292(12) Uani 1 1 d . . .
H75B H 0.5952 -0.0608 0.4263 0.035 Uiso 1 1 calc R . .
C76B C 0.4673(3) -0.0265(2) 0.42354(17) 0.0362(14) Uani 1 1 d . . .
H76B H 0.4421 -0.0600 0.4077 0.043 Uiso 1 1 calc R . .
Na1 Na 0.01899(18) 0.19479(14) 0.67655(9) 0.0300(7) Uiso 0.67 1 d P C 1
O1W O 0.0965(4) 0.1486(3) 0.7299(2) 0.111(2) Uani 1 1 d . C 1
H11W H 0.0623 0.1471 0.7492 0.167 Uiso 1 1 d . D 1
H12W H 0.1408 0.1722 0.7370 0.167 Uiso 1 1 d . E 1
O2W O 0.0016(3) 0.2976(2) 0.70885(13) 0.0716(14) Uani 1 1 d . C 1
H21W H 0.0521 0.3131 0.7171 0.107 Uiso 1 1 d . F 1
H22W H -0.0334 0.2957 0.7279 0.107 Uiso 1 1 d . G 1
O3W O -0.1377(3) 0.1821(2) 0.67749(13) 0.0665(13) Uani 1 1 d . C 1
H31W H -0.1546 0.1747 0.7007 0.100 Uiso 1 1 d . H 1
H32W H -0.1567 0.1531 0.6617 0.100 Uiso 1 1 d . I 1
O4W O 0.1587(3) 0.2266(2) 0.65550(15) 0.0826(15) Uani 1 1 d . C 1
H41W H 0.1725 0.2051 0.6354 0.124 Uiso 1 1 d . J 1
H42W H 0.1996 0.2214 0.6739 0.124 Uiso 1 1 d . K 1
O5W O 0.0123(3) 0.1442(2) 0.61569(13) 0.0624(13) Uani 1 1 d . C 1
H51W H 0.0520 0.1594 0.6011 0.094 Uiso 1 1 d . L 1
H52W H -0.0393 0.1499 0.6039 0.094 Uiso 1 1 d . M 1
O6W O 0.0619(4) -0.0611(3) 0.0731(2) 0.117(2) Uani 1 1 d . N 1
H61W H 0.0537 -0.0787 0.0504 0.175 Uiso 1 1 d . O 1
H62W H 0.0308 -0.0826 0.0887 0.175 Uiso 1 1 d . P 1
O7W O -0.0519(3) -0.0999(2) 0.13491(16) 0.0842(16) Uani 1 1 d . Q 1
H71W H -0.0037 -0.0817 0.1286 0.126 Uiso 1 1 d . R 1
H72W H -0.0383 -0.1176 0.1572 0.126 Uiso 1 1 d . S 1
O8W O 0.5329(3) 0.2163(3) 0.30620(14) 0.0845(16) Uani 1 1 d . T 1
H81W H 0.4868 0.2093 0.2907 0.127 Uiso 1 1 d . U 1
H82W H 0.5768 0.2019 0.2938 0.127 Uiso 1 1 d . V 1
O9W O 0.4861(5) 0.3378(4) 0.29283(18) 0.141(3) Uani 1 1 d . W 1
H91W H 0.5048 0.2999 0.2912 0.212 Uiso 1 1 d . X 1
H92W H 0.4583 0.3459 0.2707 0.212 Uiso 1 1 d . Y 1
O10W O -0.0344(6) 0.0066(6) 0.0022(3) 0.089(3) Uiso 0.50 1 d P . 1
H101 H -0.0407 0.0276 -0.0193 0.134 Uiso 0.50 1 d P Z 1
H102 H -0.0438 0.0326 0.0208 0.134 Uiso 0.50 1 d P A 1
Na1' Na 0.0274(4) 0.2022(3) 0.7068(2) 0.0459(17) Uiso 0.33 1 d P B 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
O1 0.0282(19) 0.024(2) 0.046(2) -0.0052(17) 0.0036(17) 0.0018(16)
C11 0.021(3) 0.019(3) 0.038(3) 0.005(2) 0.006(2) 0.002(2)
C12 0.019(3) 0.020(3) 0.034(3) 0.003(2) 0.001(2) -0.006(2)
C13 0.016(2) 0.023(3) 0.040(3) 0.003(2) 0.004(2) -0.003(2)
C14 0.020(3) 0.029(3) 0.034(3) 0.009(2) -0.001(2) -0.006(2)
C15 0.027(3) 0.039(3) 0.018(3) 0.004(2) 0.003(2) -0.002(2)
C16 0.020(3) 0.028(3) 0.040(3) 0.013(3) 0.000(2) -0.003(2)
S1 0.0315(8) 0.0482(10) 0.0372(9) -0.0059(7) 0.0042(7) -0.0011(7)
O11 0.039(2) 0.061(3) 0.033(2) -0.004(2) -0.0026(18) -0.004(2)
O12 0.071(3) 0.033(2) 0.050(3) -0.002(2) 0.008(2) 0.006(2)
O13 0.030(2) 0.073(3) 0.051(3) -0.010(2) 0.0106(19) -0.007(2)
C1 0.016(2) 0.026(3) 0.030(3) -0.001(2) 0.002(2) -0.004(2)
O2 0.0254(18) 0.0184(19) 0.034(2) -0.0033(15) 0.0047(15) 0.0017(15)
C21 0.022(3) 0.019(3) 0.025(3) -0.004(2) -0.002(2) -0.002(2)
C22 0.024(3) 0.027(3) 0.024(3) -0.005(2) -0.003(2) 0.006(2)
C23 0.031(3) 0.026(3) 0.024(3) 0.004(2) -0.001(2) -0.005(2)
C24 0.021(3) 0.026(3) 0.023(3) -0.008(2) -0.007(2) 0.001(2)
C25 0.018(2) 0.032(3) 0.028(3) -0.008(2) 0.002(2) -0.004(2)
C26 0.021(3) 0.025(3) 0.024(3) -0.008(2) -0.005(2) -0.002(2)
S2 0.0233(7) 0.0212(7) 0.0494(9) -0.0032(6) -0.0041(7) 0.0011(6)
O21 0.0279(19) 0.020(2) 0.061(3) 0.0053(18) 0.0011(18) 0.0005(16)
O22 0.039(2) 0.028(2) 0.083(3) 0.000(2) -0.027(2) 0.0039(18)
O23 0.033(2) 0.034(2) 0.067(3) -0.006(2) 0.015(2) 0.0032(17)
C2 0.034(3) 0.032(3) 0.033(3) 0.000(2) 0.009(3) 0.002(2)
O3 0.029(2) 0.030(2) 0.073(3) 0.008(2) 0.0038(19) -0.0037(17)
C31 0.021(3) 0.028(3) 0.045(3) 0.004(3) 0.018(3) 0.004(2)
C32 0.022(3) 0.022(3) 0.043(3) 0.002(2) 0.011(2) 0.010(2)
C33 0.025(3) 0.020(3) 0.045(3) -0.002(2) 0.012(2) 0.006(2)
C34 0.029(3) 0.025(3) 0.036(3) -0.001(2) 0.015(3) 0.008(2)
C35 0.026(3) 0.036(3) 0.030(3) 0.005(3) 0.014(2) 0.013(2)
C36 0.023(3) 0.028(3) 0.029(3) 0.002(2) 0.011(2) 0.005(2)
S3 0.0297(7) 0.0225(7) 0.0479(9) 0.0061(7) 0.0077(7) 0.0069(6)
O31 0.046(2) 0.024(2) 0.046(2) 0.0115(18) 0.0092(19) 0.0088(17)
O32 0.047(2) 0.031(2) 0.044(2) -0.0028(18) 0.0052(19) -0.0033(18)
O33 0.034(2) 0.029(2) 0.082(3) 0.021(2) 0.018(2) 0.0031(17)
C3 0.017(3) 0.025(3) 0.072(4) 0.003(3) 0.010(3) -0.002(2)
O4 0.034(2) 0.031(2) 0.051(2) 0.0020(19) 0.0001(18) -0.0113(17)
C41 0.021(3) 0.018(3) 0.046(3) 0.004(3) -0.002(3) 0.002(2)
C42 0.025(3) 0.025(3) 0.048(4) 0.013(3) -0.008(3) 0.006(2)
C43 0.038(3) 0.038(4) 0.039(3) 0.006(3) -0.008(3) 0.015(3)
C44 0.031(3) 0.020(3) 0.062(4) 0.003(3) -0.016(3) -0.008(2)
C45 0.033(3) 0.027(3) 0.059(4) 0.011(3) 0.000(3) -0.003(3)
C46 0.022(3) 0.019(3) 0.057(4) 0.008(3) -0.007(3) 0.008(2)
S4 0.0475(10) 0.0433(10) 0.0587(11) 0.0016(8) 0.0123(8) -0.0022(8)
O41 0.046(3) 0.089(4) 0.069(3) -0.015(3) 0.030(2) -0.009(2)
O42 0.029(2) 0.094(4) 0.078(3) -0.021(3) 0.003(2) 0.007(2)
O43 0.185(6) 0.034(3) 0.082(4) 0.012(3) 0.022(4) -0.019(3)
C4 0.030(3) 0.032(3) 0.035(3) 0.009(3) 0.000(2) 0.001(2)
P1A 0.0331(8) 0.0215(7) 0.0357(8) 0.0016(6) 0.0091(6) 0.0066(6)
C1A 0.030(3) 0.023(3) 0.035(3) 0.000(2) 0.004(2) 0.005(2)
C11A 0.034(3) 0.028(3) 0.039(3) 0.008(3) 0.010(3) 0.013(2)
C12A 0.080(5) 0.053(4) 0.048(4) 0.004(3) 0.004(4) 0.036(4)
C13A 0.106(6) 0.050(4) 0.045(4) -0.006(3) 0.010(4) 0.032(4)
C14A 0.071(5) 0.084(6) 0.038(4) 0.002(4) 0.002(4) 0.034(4)
C15A 0.165(9) 0.140(9) 0.041(5) 0.013(5) 0.000(5) 0.117(8)
C16A 0.136(7) 0.085(6) 0.044(4) -0.001(4) 0.015(5) 0.080(6)
C21A 0.040(3) 0.024(3) 0.033(3) 0.005(2) 0.012(3) 0.007(2)
C22A 0.042(3) 0.033(3) 0.046(4) -0.004(3) 0.002(3) 0.012(3)
C23A 0.035(3) 0.058(5) 0.060(4) -0.007(3) 0.004(3) 0.023(3)
C24A 0.060(4) 0.048(4) 0.059(4) 0.007(3) 0.020(3) 0.035(4)
C25A 0.072(5) 0.032(4) 0.086(5) 0.005(3) 0.039(4) 0.020(3)
C26A 0.053(4) 0.030(3) 0.064(4) 0.012(3) 0.032(3) 0.012(3)
C31A 0.041(3) 0.026(3) 0.047(4) 0.000(3) 0.007(3) -0.004(3)
C32A 0.050(4) 0.030(3) 0.066(5) 0.005(3) 0.016(3) -0.005(3)
C33A 0.051(4) 0.032(4) 0.077(5) -0.010(3) 0.003(4) -0.012(3)
C34A 0.048(4) 0.047(4) 0.110(7) -0.020(4) 0.012(4) -0.014(3)
C35A 0.045(4) 0.060(5) 0.097(6) -0.018(4) 0.026(4) -0.006(3)
C36A 0.044(4) 0.056(4) 0.069(5) -0.014(4) 0.017(3) -0.007(3)
P2A 0.0270(7) 0.0220(7) 0.0308(8) 0.0020(6) 0.0009(6) 0.0003(6)
C2A 0.028(3) 0.023(3) 0.029(3) 0.001(2) -0.002(2) 0.002(2)
C41A 0.024(3) 0.027(3) 0.033(3) -0.003(2) 0.010(2) 0.007(2)
C42A 0.028(3) 0.032(3) 0.047(4) -0.002(3) 0.005(3) -0.004(2)
C43A 0.039(3) 0.056(4) 0.035(4) 0.018(3) 0.006(3) -0.008(3)
C44A 0.017(3) 0.060(4) 0.032(3) 0.000(3) 0.003(2) 0.003(3)
C45A 0.019(3) 0.039(3) 0.041(4) -0.008(3) 0.002(2) 0.000(2)
C46A 0.034(3) 0.025(3) 0.031(3) 0.002(2) -0.001(2) 0.005(2)
C51A 0.032(3) 0.022(3) 0.026(3) -0.002(2) 0.002(2) 0.003(2)
C52A 0.030(3) 0.026(3) 0.029(3) 0.002(2) 0.001(2) 0.004(2)
C53A 0.027(3) 0.026(3) 0.039(3) -0.005(3) -0.007(3) 0.004(2)
C54A 0.030(3) 0.031(3) 0.065(4) 0.013(3) 0.008(3) -0.003(3)
C55A 0.045(4) 0.027(3) 0.084(5) 0.030(3) 0.007(3) 0.000(3)
C56A 0.031(3) 0.017(3) 0.052(4) 0.007(3) 0.003(3) 0.002(2)
C61A 0.028(3) 0.019(3) 0.040(3) 0.000(2) 0.002(3) 0.002(2)
C62A 0.036(3) 0.018(3) 0.036(3) -0.002(2) -0.001(3) 0.002(2)
C63A 0.041(3) 0.020(3) 0.039(3) 0.009(2) -0.008(3) 0.002(2)
C64A 0.027(3) 0.027(3) 0.059(4) 0.012(3) -0.002(3) 0.004(2)
C65A 0.027(3) 0.032(3) 0.053(4) 0.008(3) 0.006(3) 0.001(3)
C66A 0.035(3) 0.032(3) 0.034(3) 0.007(3) 0.002(3) -0.002(3)
C71A 0.028(3) 0.010(2) 0.031(3) 0.002(2) 0.003(2) 0.006(2)
C72A 0.023(3) 0.022(3) 0.032(3) -0.003(2) -0.005(2) 0.001(2)
C73A 0.023(3) 0.016(3) 0.041(3) -0.001(2) 0.007(2) 0.001(2)
C74A 0.031(3) 0.011(2) 0.026(3) 0.003(2) -0.002(2) 0.005(2)
C75A 0.027(3) 0.021(3) 0.038(3) -0.002(2) -0.005(2) 0.009(2)
C76A 0.024(3) 0.022(3) 0.043(4) -0.003(2) 0.003(3) 0.004(2)
P1B 0.0197(7) 0.0208(7) 0.0483(9) -0.0010(7) 0.0064(6) -0.0008(6)
C1B 0.021(3) 0.028(3) 0.058(4) 0.008(3) 0.005(3) -0.006(2)
C11B 0.018(3) 0.017(3) 0.049(3) 0.004(2) 0.008(2) 0.000(2)
C12B 0.028(3) 0.021(3) 0.104(5) 0.002(3) -0.015(3) 0.008(3)
C13B 0.040(4) 0.022(3) 0.092(5) 0.004(3) -0.015(4) -0.012(3)
C14B 0.021(3) 0.035(3) 0.052(4) 0.009(3) 0.003(3) -0.003(2)
C15B 0.030(3) 0.028(3) 0.046(4) 0.001(3) -0.006(3) 0.012(2)
C16B 0.034(3) 0.014(3) 0.031(3) 0.000(2) 0.004(2) 0.000(2)
C21B 0.021(3) 0.026(3) 0.039(3) -0.007(3) 0.005(2) -0.001(2)
C22B 0.021(3) 0.031(3) 0.044(3) 0.002(3) 0.000(2) 0.009(2)
C23B 0.027(3) 0.037(4) 0.045(4) -0.016(3) -0.003(3) 0.013(3)
C24B 0.028(3) 0.030(4) 0.096(5) -0.026(4) 0.015(3) -0.001(3)
C25B 0.058(4) 0.020(3) 0.098(5) -0.004(3) 0.037(4) -0.002(3)
C26B 0.048(3) 0.020(3) 0.072(4) -0.008(3) 0.034(3) -0.001(3)
C31B 0.029(3) 0.019(3) 0.054(4) -0.011(3) 0.008(3) 0.001(2)
C32B 0.030(3) 0.036(3) 0.052(4) -0.014(3) 0.008(3) -0.006(3)
C33B 0.033(3) 0.079(5) 0.067(5) -0.037(4) 0.016(3) -0.016(3)
C34B 0.037(4) 0.079(5) 0.091(6) -0.047(4) 0.031(4) -0.015(3)
C35B 0.059(4) 0.075(5) 0.068(5) -0.049(4) 0.013(4) -0.004(4)
C36B 0.029(3) 0.039(4) 0.063(4) -0.022(3) 0.009(3) 0.002(3)
P2B 0.0198(6) 0.0198(7) 0.0284(7) 0.0016(6) 0.0001(6) -0.0022(5)
C2B 0.023(3) 0.019(3) 0.025(3) 0.001(2) 0.001(2) -0.003(2)
C41B 0.020(3) 0.020(3) 0.034(3) 0.005(2) -0.004(2) -0.001(2)
C42B 0.031(3) 0.046(4) 0.045(4) -0.010(3) -0.002(3) 0.009(3)
C43B 0.036(3) 0.051(4) 0.049(4) -0.023(3) -0.015(3) 0.009(3)
C44B 0.033(3) 0.041(4) 0.064(5) 0.008(3) -0.011(3) -0.018(3)
C45B 0.022(3) 0.215(11) 0.047(5) 0.036(6) 0.002(3) -0.010(5)
C46B 0.029(4) 0.159(8) 0.041(4) 0.013(5) 0.002(3) -0.009(4)
C51B 0.015(2) 0.031(3) 0.029(3) 0.006(2) 0.001(2) 0.006(2)
C52B 0.047(3) 0.027(3) 0.030(3) -0.007(3) -0.006(3) 0.011(3)
C53B 0.066(4) 0.035(4) 0.047(4) -0.015(3) 0.003(3) 0.010(3)
C54B 0.037(3) 0.068(5) 0.033(4) -0.021(3) -0.004(3) 0.009(3)
C55B 0.023(3) 0.054(4) 0.035(3) 0.005(3) 0.002(2) 0.010(3)
C56B 0.023(3) 0.034(3) 0.033(3) 0.002(3) 0.004(2) 0.003(2)
C61B 0.015(2) 0.019(3) 0.035(3) 0.006(2) 0.006(2) -0.004(2)
C62B 0.033(3) 0.024(3) 0.039(3) 0.001(2) 0.001(3) 0.001(2)
C63B 0.039(3) 0.035(4) 0.049(4) 0.011(3) 0.009(3) 0.013(3)
C64B 0.039(3) 0.026(3) 0.054(4) 0.013(3) 0.019(3) 0.007(3)
C65B 0.041(3) 0.023(3) 0.051(4) -0.002(3) 0.022(3) 0.000(3)
C66B 0.028(3) 0.031(3) 0.036(3) 0.002(3) 0.010(2) -0.006(2)
C71B 0.020(3) 0.021(3) 0.046(3) 0.009(3) 0.003(2) -0.003(2)
C72B 0.027(3) 0.021(3) 0.045(3) 0.012(3) 0.008(3) 0.006(2)
C73B 0.026(3) 0.021(3) 0.025(3) 0.001(2) 0.003(2) -0.002(2)
C74B 0.023(3) 0.020(3) 0.027(3) 0.007(2) 0.001(2) 0.000(2)
C75B 0.027(3) 0.016(3) 0.044(3) 0.000(2) -0.005(3) 0.000(2)
C76B 0.029(3) 0.020(3) 0.058(4) 0.001(3) -0.007(3) -0.008(2)
O1W 0.072(4) 0.113(5) 0.150(6) 0.019(4) 0.022(4) -0.007(3)
O2W 0.053(3) 0.101(4) 0.063(3) 0.022(3) 0.021(2) 0.009(3)
O3W 0.059(3) 0.074(3) 0.065(3) -0.007(3) -0.004(2) -0.001(2)
O4W 0.079(3) 0.080(4) 0.089(4) -0.018(3) 0.009(3) -0.015(3)
O5W 0.048(2) 0.075(3) 0.066(3) -0.010(2) 0.017(2) -0.021(2)
O6W 0.070(4) 0.120(5) 0.163(6) 0.002(5) 0.028(4) 0.009(4)
O7W 0.079(3) 0.063(3) 0.109(4) -0.007(3) -0.015(3) -0.011(3)
O8W 0.063(3) 0.119(5) 0.073(3) -0.025(3) 0.016(3) -0.016(3)
O9W 0.184(7) 0.150(7) 0.093(5) -0.004(4) 0.033(5) 0.078(6)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C11 1.339(6) . ?
C11 C12 1.408(6) . ?
C11 C16 1.416(7) . ?
C12 C13 1.387(7) . ?
C12 C1 1.512(7) . ?
C13 C14 1.382(7) . ?
C14 C15 1.385(7) . ?
C14 S1 1.767(5) . ?
C15 C16 1.379(7) . ?
C16 C4 1.531(7) . ?
S1 O11 1.449(4) . ?
S1 O13 1.457(4) . ?
S1 O12 1.466(4) . ?
C1 C26 1.518(6) . ?
O2 C21 1.355(5) . ?
C21 C22 1.395(7) . ?
C21 C26 1.397(6) . ?
C22 C23 1.396(7) . ?
C22 C2 1.534(6) . ?
C23 C24 1.387(6) . ?
C24 C25 1.381(7) . ?
C24 S2 1.765(5) . ?
C25 C26 1.391(7) . ?
S2 O21 1.448(3) . ?
S2 O22 1.449(4) . ?
S2 O23 1.454(4) . ?
C2 C36 1.525(7) . ?
O3 C31 1.375(6) . ?
C31 C36 1.376(7) . ?
C31 C32 1.391(7) . ?
C32 C33 1.383(7) . ?
C32 C3 1.525(7) . ?
C33 C34 1.386(7) . ?
C34 C35 1.398(7) . ?
C34 S3 1.776(5) . ?
C35 C36 1.382(7) . ?
S3 O31 1.441(4) . ?
S3 O32 1.449(4) . ?
S3 O33 1.459(4) . ?
C3 C46 1.509(8) . ?
O4 C41 1.347(6) . ?
C41 C42 1.395(7) . ?
C41 C46 1.417(7) . ?
C42 C43 1.412(8) . ?
C42 C4 1.527(7) . ?
C43 C44 1.421(7) . ?
C44 C45 1.353(8) . ?
C44 S4 1.769(6) . ?
C45 C46 1.379(8) . ?
S4 O41 1.431(4) . ?
S4 O43 1.444(5) . ?
S4 O42 1.448(4) . ?
P1A C11A 1.777(6) . ?
P1A C21A 1.791(5) . ?
P1A C31A 1.805(6) . ?
P1A C1A 1.821(5) . ?
C1A C71A 1.523(7) . ?
C11A C16A 1.366(8) . ?
C11A C12A 1.383(7) . ?
C12A C13A 1.406(8) . ?
C13A C14A 1.352(9) . ?
C14A C15A 1.361(10) . ?
C15A C16A 1.382(10) . ?
C21A C26A 1.379(8) . ?
C21A C22A 1.387(7) . ?
C22A C23A 1.393(7) . ?
C23A C24A 1.362(9) . ?
C24A C25A 1.371(9) . ?
C25A C26A 1.386(8) . ?
C31A C36A 1.377(8) . ?
C31A C32A 1.400(8) . ?
C32A C33A 1.371(8) . ?
C33A C34A 1.378(9) . ?
C34A C35A 1.362(9) . ?
C35A C36A 1.426(9) . ?
P2A C41A 1.786(5) . ?
P2A C51A 1.799(5) . ?
P2A C61A 1.799(5) . ?
P2A C2A 1.822(5) . ?
C2A C74A 1.503(7) . ?
C41A C42A 1.386(7) . ?
C41A C46A 1.389(7) . ?
C42A C43A 1.389(8) . ?
C43A C44A 1.365(8) . ?
C44A C45A 1.377(7) . ?
C45A C46A 1.379(7) . ?
C51A C56A 1.379(7) . ?
C51A C52A 1.385(6) . ?
C52A C53A 1.366(7) . ?
C53A C54A 1.368(7) . ?
C54A C55A 1.387(8) . ?
C55A C56A 1.378(7) . ?
C61A C66A 1.381(7) . ?
C61A C62A 1.404(7) . ?
C62A C63A 1.382(7) . ?
C63A C64A 1.393(7) . ?
C64A C65A 1.367(7) . ?
C65A C66A 1.385(7) . ?
C71A C72A 1.393(6) . ?
C71A C76A 1.393(7) . ?
C72A C73A 1.384(7) . ?
C73A C74A 1.391(7) . ?
C74A C75A 1.392(7) . ?
C75A C76A 1.369(7) . ?
P1B C31B 1.791(5) . ?
P1B C11B 1.797(5) . ?
P1B C21B 1.797(5) . ?
P1B C1B 1.815(5) . ?
C1B C71B 1.507(7) . ?
C11B C16B 1.389(6) . ?
C11B C12B 1.390(7) . ?
C12B C13B 1.376(7) . ?
C13B C14B 1.380(7) . ?
C14B C15B 1.378(7) . ?
C15B C16B 1.388(7) . ?
C21B C26B 1.377(7) . ?
C21B C22B 1.389(7) . ?
C22B C23B 1.380(7) . ?
C23B C24B 1.377(8) . ?
C24B C25B 1.360(8) . ?
C25B C26B 1.399(8) . ?
C31B C32B 1.388(7) . ?
C31B C36B 1.396(7) . ?
C32B C33B 1.370(7) . ?
C33B C34B 1.355(9) . ?
C34B C35B 1.385(8) . ?
C35B C36B 1.388(8) . ?
P2B C51B 1.785(5) . ?
P2B C41B 1.789(5) . ?
P2B C61B 1.810(5) . ?
P2B C2B 1.818(5) . ?
C2B C74B 1.510(6) . ?
C41B C46B 1.356(7) . ?
C41B C42B 1.368(7) . ?
C42B C43B 1.378(7) . ?
C43B C44B 1.368(8) . ?
C44B C45B 1.342(9) . ?
C45B C46B 1.402(8) . ?
C51B C52B 1.387(7) . ?
C51B C56B 1.404(7) . ?
C52B C53B 1.386(7) . ?
C53B C54B 1.385(8) . ?
C54B C55B 1.369(8) . ?
C55B C56B 1.376(7) . ?
C61B C62B 1.381(7) . ?
C61B C66B 1.390(7) . ?
C62B C63B 1.396(7) . ?
C63B C64B 1.375(8) . ?
C64B C65B 1.361(8) . ?
C65B C66B 1.406(7) . ?
C71B C72B 1.380(7) . ?
C71B C76B 1.391(7) . ?
C72B C73B 1.400(6) . ?
C73B C74B 1.391(6) . ?
C74B C75B 1.390(7) . ?
C75B C76B 1.381(7) . ?
Na1 O1W 2.293(7) . ?
Na1 O5W 2.307(5) . ?
Na1 O4W 2.329(6) . ?
Na1 O3W 2.344(5) . ?
Na1 O2W 2.448(6) . ?
O10W O10W 1.078(17) 3 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C11 C12 119.4(4) . . ?
O1 C11 C16 121.3(4) . . ?
C12 C11 C16 119.2(4) . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 C1 120.1(4) . . ?
C11 C12 C1 120.4(4) . . ?
C14 C13 C12 121.3(4) . . ?
C13 C14 C15 119.0(5) . . ?
C13 C14 S1 118.7(4) . . ?
C15 C14 S1 122.3(4) . . ?
C16 C15 C14 121.9(5) . . ?
C15 C16 C11 119.0(4) . . ?
C15 C16 C4 120.8(5) . . ?
C11 C16 C4 120.2(5) . . ?
O11 S1 O13 113.0(2) . . ?
O11 S1 O12 112.9(2) . . ?
O13 S1 O12 112.0(3) . . ?
O11 S1 C14 105.6(2) . . ?
O13 S1 C14 106.4(2) . . ?
O12 S1 C14 106.2(2) . . ?
C12 C1 C26 112.6(4) . . ?
O2 C21 C22 119.6(4) . . ?
O2 C21 C26 120.2(4) . . ?
C22 C21 C26 120.2(4) . . ?
C21 C22 C23 119.1(4) . . ?
C21 C22 C2 121.4(4) . . ?
C23 C22 C2 119.5(4) . . ?
C24 C23 C22 121.2(5) . . ?
C25 C24 C23 118.9(5) . . ?
C25 C24 S2 118.8(4) . . ?
C23 C24 S2 121.9(4) . . ?
C24 C25 C26 121.4(4) . . ?
C25 C26 C21 119.2(4) . . ?
C25 C26 C1 119.7(4) . . ?
C21 C26 C1 121.1(4) . . ?
O21 S2 O22 112.9(2) . . ?
O21 S2 O23 112.7(2) . . ?
O22 S2 O23 112.8(2) . . ?
O21 S2 C24 107.6(2) . . ?
O22 S2 C24 104.6(2) . . ?
O23 S2 C24 105.5(2) . . ?
C36 C2 C22 113.0(4) . . ?
O3 C31 C36 120.9(5) . . ?
O3 C31 C32 117.9(4) . . ?
C36 C31 C32 121.1(5) . . ?
C33 C32 C31 119.1(5) . . ?
C33 C32 C3 120.2(5) . . ?
C31 C32 C3 120.6(5) . . ?
C32 C33 C34 120.7(5) . . ?
C33 C34 C35 119.2(5) . . ?
C33 C34 S3 118.9(4) . . ?
C35 C34 S3 121.9(4) . . ?
C36 C35 C34 120.4(5) . . ?
C31 C36 C35 119.5(5) . . ?
C31 C36 C2 121.7(5) . . ?
C35 C36 C2 118.7(4) . . ?
O31 S3 O32 112.9(2) . . ?
O31 S3 O33 112.9(2) . . ?
O32 S3 O33 112.0(2) . . ?
O31 S3 C34 107.1(2) . . ?
O32 S3 C34 106.4(2) . . ?
O33 S3 C34 104.9(2) . . ?
C46 C3 C32 110.2(4) . . ?
O4 C41 C42 121.7(4) . . ?
O4 C41 C46 116.9(5) . . ?
C42 C41 C46 121.4(5) . . ?
C41 C42 C43 118.4(5) . . ?
C41 C42 C4 121.3(5) . . ?
C43 C42 C4 120.4(5) . . ?
C42 C43 C44 118.9(5) . . ?
C45 C44 C43 121.4(5) . . ?
C45 C44 S4 118.0(4) . . ?
C43 C44 S4 120.6(5) . . ?
C44 C45 C46 121.1(5) . . ?
C45 C46 C41 118.8(5) . . ?
C45 C46 C3 120.0(5) . . ?
C41 C46 C3 121.1(5) . . ?
O41 S4 O43 112.6(3) . . ?
O41 S4 O42 114.3(3) . . ?
O43 S4 O42 109.7(3) . . ?
O41 S4 C44 105.8(3) . . ?
O43 S4 C44 106.4(3) . . ?
O42 S4 C44 107.6(3) . . ?
C42 C4 C16 114.4(4) . . ?
C11A P1A C21A 110.0(2) . . ?
C11A P1A C31A 109.5(3) . . ?
C21A P1A C31A 109.2(3) . . ?
C11A P1A C1A 106.2(2) . . ?
C21A P1A C1A 110.6(2) . . ?
C31A P1A C1A 111.2(2) . . ?
C71A C1A P1A 116.3(3) . . ?
C16A C11A C12A 118.5(6) . . ?
C16A C11A P1A 121.6(4) . . ?
C12A C11A P1A 119.8(4) . . ?
C11A C12A C13A 120.7(6) . . ?
C14A C13A C12A 119.8(6) . . ?
C13A C14A C15A 119.0(6) . . ?
C14A C15A C16A 122.3(7) . . ?
C11A C16A C15A 119.6(6) . . ?
C26A C21A C22A 119.6(5) . . ?
C26A C21A P1A 122.3(4) . . ?
C22A C21A P1A 118.1(4) . . ?
C21A C22A C23A 119.5(6) . . ?
C24A C23A C22A 119.8(6) . . ?
C23A C24A C25A 121.4(6) . . ?
C24A C25A C26A 119.1(6) . . ?
C21A C26A C25A 120.6(6) . . ?
C36A C31A C32A 119.7(5) . . ?
C36A C31A P1A 119.8(5) . . ?
C32A C31A P1A 120.4(4) . . ?
C33A C32A C31A 121.2(6) . . ?
C32A C33A C34A 118.9(6) . . ?
C35A C34A C33A 121.7(6) . . ?
C34A C35A C36A 119.6(6) . . ?
C31A C36A C35A 118.8(6) . . ?
C41A P2A C51A 105.9(2) . . ?
C41A P2A C61A 109.5(2) . . ?
C51A P2A C61A 111.7(2) . . ?
C41A P2A C2A 110.4(2) . . ?
C51A P2A C2A 109.3(2) . . ?
C61A P2A C2A 110.0(2) . . ?
C74A C2A P2A 111.6(3) . . ?
C42A C41A C46A 119.3(5) . . ?
C42A C41A P2A 122.3(4) . . ?
C46A C41A P2A 118.5(4) . . ?
C41A C42A C43A 120.0(5) . . ?
C44A C43A C42A 120.1(5) . . ?
C43A C44A C45A 120.4(5) . . ?
C44A C45A C46A 120.1(5) . . ?
C45A C46A C41A 120.1(5) . . ?
C56A C51A C52A 120.2(5) . . ?
C56A C51A P2A 122.0(4) . . ?
C52A C51A P2A 117.8(4) . . ?
C53A C52A C51A 120.6(5) . . ?
C52A C53A C54A 119.8(5) . . ?
C53A C54A C55A 119.9(5) . . ?
C56A C55A C54A 120.8(5) . . ?
C55A C56A C51A 118.7(5) . . ?
C66A C61A C62A 119.0(5) . . ?
C66A C61A P2A 119.9(4) . . ?
C62A C61A P2A 121.1(4) . . ?
C63A C62A C61A 119.9(5) . . ?
C62A C63A C64A 119.9(5) . . ?
C65A C64A C63A 120.5(5) . . ?
C64A C65A C66A 119.7(5) . . ?
C61A C66A C65A 121.0(5) . . ?
C72A C71A C76A 118.5(5) . . ?
C72A C71A C1A 119.7(4) . . ?
C76A C71A C1A 121.6(4) . . ?
C73A C72A C71A 120.4(5) . . ?
C72A C73A C74A 121.0(4) . . ?
C73A C74A C75A 117.9(4) . . ?
C73A C74A C2A 121.4(4) . . ?
C75A C74A C2A 120.7(4) . . ?
C76A C75A C74A 121.5(5) . . ?
C75A C76A C71A 120.6(5) . . ?
C31B P1B C11B 109.5(2) . . ?
C31B P1B C21B 107.8(2) . . ?
C11B P1B C21B 112.2(2) . . ?
C31B P1B C1B 111.8(2) . . ?
C11B P1B C1B 106.5(2) . . ?
C21B P1B C1B 109.1(3) . . ?
C71B C1B P1B 114.7(3) . . ?
C16B C11B C12B 120.1(5) . . ?
C16B C11B P1B 120.6(4) . . ?
C12B C11B P1B 119.3(4) . . ?
C13B C12B C11B 120.6(5) . . ?
C12B C13B C14B 119.5(5) . . ?
C15B C14B C13B 120.2(5) . . ?
C14B C15B C16B 121.0(5) . . ?
C15B C16B C11B 118.5(5) . . ?
C26B C21B C22B 119.3(5) . . ?
C26B C21B P1B 119.6(4) . . ?
C22B C21B P1B 121.2(4) . . ?
C23B C22B C21B 120.0(5) . . ?
C24B C23B C22B 120.4(5) . . ?
C25B C24B C23B 120.0(5) . . ?
C24B C25B C26B 120.2(6) . . ?
C21B C26B C25B 120.0(5) . . ?
C32B C31B C36B 119.2(5) . . ?
C32B C31B P1B 119.9(4) . . ?
C36B C31B P1B 120.5(4) . . ?
C33B C32B C31B 121.0(5) . . ?
C34B C33B C32B 119.8(6) . . ?
C33B C34B C35B 120.9(6) . . ?
C34B C35B C36B 119.9(6) . . ?
C35B C36B C31B 119.1(5) . . ?
C51B P2B C41B 108.3(2) . . ?
C51B P2B C61B 110.7(2) . . ?
C41B P2B C61B 110.3(2) . . ?
C51B P2B C2B 111.2(2) . . ?
C41B P2B C2B 108.4(2) . . ?
C61B P2B C2B 107.9(2) . . ?
C74B C2B P2B 113.2(3) . . ?
C46B C41B C42B 118.2(5) . . ?
C46B C41B P2B 119.6(4) . . ?
C42B C41B P2B 122.2(4) . . ?
C41B C42B C43B 121.8(5) . . ?
C44B C43B C42B 119.6(6) . . ?
C45B C44B C43B 119.3(5) . . ?
C44B C45B C46B 121.1(6) . . ?
C41B C46B C45B 120.0(6) . . ?
C52B C51B C56B 118.6(5) . . ?
C52B C51B P2B 118.3(4) . . ?
C56B C51B P2B 122.9(4) . . ?
C53B C52B C51B 119.7(5) . . ?
C54B C53B C52B 121.0(6) . . ?
C55B C54B C53B 119.5(5) . . ?
C54B C55B C56B 120.2(5) . . ?
C55B C56B C51B 120.9(5) . . ?
C62B C61B C66B 119.8(5) . . ?
C62B C61B P2B 121.0(4) . . ?
C66B C61B P2B 119.2(4) . . ?
C61B C62B C63B 120.1(5) . . ?
C64B C63B C62B 120.4(5) . . ?
C65B C64B C63B 119.5(5) . . ?
C64B C65B C66B 121.4(5) . . ?
C61B C66B C65B 118.8(5) . . ?
C72B C71B C76B 118.7(4) . . ?
C72B C71B C1B 121.1(5) . . ?
C76B C71B C1B 120.2(5) . . ?
C71B C72B C73B 121.2(5) . . ?
C74B C73B C72B 119.2(5) . . ?
C75B C74B C73B 119.7(4) . . ?
C75B C74B C2B 120.8(4) . . ?
C73B C74B C2B 119.5(4) . . ?
C76B C75B C74B 120.1(5) . . ?
C75B C76B C71B 121.0(5) . . ?
O1W Na1 O5W 119.5(2) . . ?
O1W Na1 O4W 86.8(2) . . ?
O5W Na1 O4W 81.81(18) . . ?
O1W Na1 O3W 113.3(2) . . ?
O5W Na1 O3W 88.09(17) . . ?
O4W Na1 O3W 159.9(2) . . ?
O1W Na1 O2W 95.2(2) . . ?
O5W Na1 O2W 143.6(2) . . ?
O4W Na1 O2W 89.86(18) . . ?
O3W Na1 O2W 88.01(18) . . ?

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
O1 C11 C12 C13 179.0(4) . . . . ?
C16 C11 C12 C13 -0.1(7) . . . . ?
O1 C11 C12 C1 -1.8(7) . . . . ?
C16 C11 C12 C1 179.1(4) . . . . ?
C11 C12 C13 C14 1.2(7) . . . . ?
C1 C12 C13 C14 -178.0(4) . . . . ?
C12 C13 C14 C15 -2.3(7) . . . . ?
C12 C13 C14 S1 179.5(4) . . . . ?
C13 C14 C15 C16 2.4(7) . . . . ?
S1 C14 C15 C16 -179.5(4) . . . . ?
C14 C15 C16 C11 -1.2(7) . . . . ?
C14 C15 C16 C4 179.9(5) . . . . ?
O1 C11 C16 C15 -179.0(4) . . . . ?
C12 C11 C16 C15 0.1(7) . . . . ?
O1 C11 C16 C4 -0.1(7) . . . . ?
C12 C11 C16 C4 179.0(4) . . . . ?
C13 C14 S1 O11 -177.4(4) . . . . ?
C15 C14 S1 O11 4.5(5) . . . . ?
C13 C14 S1 O13 62.2(4) . . . . ?
C15 C14 S1 O13 -115.9(4) . . . . ?
C13 C14 S1 O12 -57.2(4) . . . . ?
C15 C14 S1 O12 124.7(4) . . . . ?
C13 C12 C1 C26 90.5(5) . . . . ?
C11 C12 C1 C26 -88.7(5) . . . . ?
O2 C21 C22 C23 179.1(4) . . . . ?
C26 C21 C22 C23 0.6(7) . . . . ?
O2 C21 C22 C2 -1.0(7) . . . . ?
C26 C21 C22 C2 -179.5(4) . . . . ?
C21 C22 C23 C24 -1.3(7) . . . . ?
C2 C22 C23 C24 178.8(4) . . . . ?
C22 C23 C24 C25 1.3(7) . . . . ?
C22 C23 C24 S2 -171.4(4) . . . . ?
C23 C24 C25 C26 -0.6(7) . . . . ?
S2 C24 C25 C26 172.4(4) . . . . ?
C24 C25 C26 C21 -0.1(7) . . . . ?
C24 C25 C26 C1 177.9(4) . . . . ?
O2 C21 C26 C25 -178.4(4) . . . . ?
C22 C21 C26 C25 0.0(7) . . . . ?
O2 C21 C26 C1 3.6(7) . . . . ?
C22 C21 C26 C1 -177.9(4) . . . . ?
C12 C1 C26 C25 -93.7(5) . . . . ?
C12 C1 C26 C21 84.2(5) . . . . ?
C25 C24 S2 O21 163.1(4) . . . . ?
C23 C24 S2 O21 -24.3(5) . . . . ?
C25 C24 S2 O22 -76.7(4) . . . . ?
C23 C24 S2 O22 96.0(4) . . . . ?
C25 C24 S2 O23 42.6(4) . . . . ?
C23 C24 S2 O23 -144.8(4) . . . . ?
C21 C22 C2 C36 -79.8(6) . . . . ?
C23 C22 C2 C36 100.1(5) . . . . ?
O3 C31 C32 C33 174.2(4) . . . . ?
C36 C31 C32 C33 -1.4(7) . . . . ?
O3 C31 C32 C3 -9.6(7) . . . . ?
C36 C31 C32 C3 174.8(4) . . . . ?
C31 C32 C33 C34 -0.7(7) . . . . ?
C3 C32 C33 C34 -177.0(4) . . . . ?
C32 C33 C34 C35 2.9(7) . . . . ?
C32 C33 C34 S3 -174.8(4) . . . . ?
C33 C34 C35 C36 -2.9(7) . . . . ?
S3 C34 C35 C36 174.7(4) . . . . ?
O3 C31 C36 C35 -174.1(4) . . . . ?
C32 C31 C36 C35 1.4(7) . . . . ?
O3 C31 C36 C2 4.6(7) . . . . ?
C32 C31 C36 C2 -179.9(4) . . . . ?
C34 C35 C36 C31 0.8(7) . . . . ?
C34 C35 C36 C2 -178.0(4) . . . . ?
C22 C2 C36 C31 91.7(6) . . . . ?
C22 C2 C36 C35 -89.5(5) . . . . ?
C33 C34 S3 O31 169.2(4) . . . . ?
C35 C34 S3 O31 -8.4(5) . . . . ?
C33 C34 S3 O32 -69.9(4) . . . . ?
C35 C34 S3 O32 112.6(4) . . . . ?
C33 C34 S3 O33 49.0(4) . . . . ?
C35 C34 S3 O33 -128.6(4) . . . . ?
C33 C32 C3 C46 80.2(6) . . . . ?
C31 C32 C3 C46 -96.0(6) . . . . ?
O4 C41 C42 C43 175.4(4) . . . . ?
C46 C41 C42 C43 -3.0(7) . . . . ?
O4 C41 C42 C4 -4.5(7) . . . . ?
C46 C41 C42 C4 177.1(4) . . . . ?
C41 C42 C43 C44 0.6(7) . . . . ?
C4 C42 C43 C44 -179.5(4) . . . . ?
C42 C43 C44 C45 0.8(8) . . . . ?
C42 C43 C44 S4 178.5(4) . . . . ?
C43 C44 C45 C46 0.2(8) . . . . ?
S4 C44 C45 C46 -177.5(4) . . . . ?
C44 C45 C46 C41 -2.6(8) . . . . ?
C44 C45 C46 C3 174.0(5) . . . . ?
O4 C41 C46 C45 -174.5(4) . . . . ?
C42 C41 C46 C45 4.1(7) . . . . ?
O4 C41 C46 C3 9.0(7) . . . . ?
C42 C41 C46 C3 -172.5(4) . . . . ?
C32 C3 C46 C45 -85.5(6) . . . . ?
C32 C3 C46 C41 91.0(6) . . . . ?
C45 C44 S4 O41 174.7(4) . . . . ?
C43 C44 S4 O41 -3.0(5) . . . . ?
C45 C44 S4 O43 54.8(5) . . . . ?
C43 C44 S4 O43 -123.0(5) . . . . ?
C45 C44 S4 O42 -62.7(5) . . . . ?
C43 C44 S4 O42 119.5(4) . . . . ?
C41 C42 C4 C16 -87.6(6) . . . . ?
C43 C42 C4 C16 92.5(6) . . . . ?
C15 C16 C4 C42 -96.6(6) . . . . ?
C11 C16 C4 C42 84.5(6) . . . . ?
C11A P1A C1A C71A -167.9(4) . . . . ?
C21A P1A C1A C71A -48.6(4) . . . . ?
C31A P1A C1A C71A 72.9(4) . . . . ?
C21A P1A C11A C16A 21.0(7) . . . . ?
C31A P1A C11A C16A -99.0(6) . . . . ?
C1A P1A C11A C16A 140.7(6) . . . . ?
C21A P1A C11A C12A -159.3(5) . . . . ?
C31A P1A C11A C12A 80.6(5) . . . . ?
C1A P1A C11A C12A -39.6(5) . . . . ?
C16A C11A C12A C13A -2.0(10) . . . . ?
P1A C11A C12A C13A 178.4(5) . . . . ?
C11A C12A C13A C14A 3.1(11) . . . . ?
C12A C13A C14A C15A -1.7(12) . . . . ?
C13A C14A C15A C16A -0.8(15) . . . . ?
C12A C11A C16A C15A -0.5(12) . . . . ?
P1A C11A C16A C15A 179.2(7) . . . . ?
C14A C15A C16A C11A 1.9(16) . . . . ?
C11A P1A C21A C26A -108.7(5) . . . . ?
C31A P1A C21A C26A 11.6(5) . . . . ?
C1A P1A C21A C26A 134.3(5) . . . . ?
C11A P1A C21A C22A 69.5(5) . . . . ?
C31A P1A C21A C22A -170.3(4) . . . . ?
C1A P1A C21A C22A -47.6(5) . . . . ?
C26A C21A C22A C23A 0.4(8) . . . . ?
P1A C21A C22A C23A -177.8(4) . . . . ?
C21A C22A C23A C24A 2.1(9) . . . . ?
C22A C23A C24A C25A -3.1(10) . . . . ?
C23A C24A C25A C26A 1.5(10) . . . . ?
C22A C21A C26A C25A -2.0(9) . . . . ?
P1A C21A C26A C25A 176.1(5) . . . . ?
C24A C25A C26A C21A 1.1(10) . . . . ?
C11A P1A C31A C36A -6.5(6) . . . . ?
C21A P1A C31A C36A -127.0(5) . . . . ?
C1A P1A C31A C36A 110.6(5) . . . . ?
C11A P1A C31A C32A 176.7(4) . . . . ?
C21A P1A C31A C32A 56.2(5) . . . . ?
C1A P1A C31A C32A -66.2(5) . . . . ?
C36A C31A C32A C33A -1.3(9) . . . . ?
P1A C31A C32A C33A 175.6(5) . . . . ?
C31A C32A C33A C34A -0.9(9) . . . . ?
C32A C33A C34A C35A 1.9(11) . . . . ?
C33A C34A C35A C36A -0.8(11) . . . . ?
C32A C31A C36A C35A 2.4(9) . . . . ?
P1A C31A C36A C35A -174.5(5) . . . . ?
C34A C35A C36A C31A -1.4(10) . . . . ?
C41A P2A C2A C74A -169.5(3) . . . . ?
C51A P2A C2A C74A -53.4(4) . . . . ?
C61A P2A C2A C74A 69.5(4) . . . . ?
C51A P2A C41A C42A -138.5(4) . . . . ?
C61A P2A C41A C42A 100.9(4) . . . . ?
C2A P2A C41A C42A -20.3(5) . . . . ?
C51A P2A C41A C46A 41.6(4) . . . . ?
C61A P2A C41A C46A -78.9(4) . . . . ?
C2A P2A C41A C46A 159.8(4) . . . . ?
C46A C41A C42A C43A 0.4(7) . . . . ?
P2A C41A C42A C43A -179.4(4) . . . . ?
C41A C42A C43A C44A -0.3(8) . . . . ?
C42A C43A C44A C45A -0.1(8) . . . . ?
C43A C44A C45A C46A 0.4(7) . . . . ?
C44A C45A C46A C41A -0.3(7) . . . . ?
C42A C41A C46A C45A -0.1(7) . . . . ?
P2A C41A C46A C45A 179.7(4) . . . . ?
C41A P2A C51A C56A -130.3(4) . . . . ?
C61A P2A C51A C56A -11.2(5) . . . . ?
C2A P2A C51A C56A 110.8(4) . . . . ?
C41A P2A C51A C52A 49.5(4) . . . . ?
C61A P2A C51A C52A 168.6(4) . . . . ?
C2A P2A C51A C52A -69.4(4) . . . . ?
C56A C51A C52A C53A 0.1(8) . . . . ?
P2A C51A C52A C53A -179.7(4) . . . . ?
C51A C52A C53A C54A 0.4(8) . . . . ?
C52A C53A C54A C55A -0.1(8) . . . . ?
C53A C54A C55A C56A -0.9(9) . . . . ?
C54A C55A C56A C51A 1.4(9) . . . . ?
C52A C51A C56A C55A -1.0(8) . . . . ?
P2A C51A C56A C55A 178.8(4) . . . . ?
C41A P2A C61A C66A -7.1(5) . . . . ?
C51A P2A C61A C66A -124.1(4) . . . . ?
C2A P2A C61A C66A 114.4(4) . . . . ?
C41A P2A C61A C62A 176.7(4) . . . . ?
C51A P2A C61A C62A 59.8(5) . . . . ?
C2A P2A C61A C62A -61.8(5) . . . . ?
C66A C61A C62A C63A -0.9(7) . . . . ?
P2A C61A C62A C63A 175.3(4) . . . . ?
C61A C62A C63A C64A 1.4(8) . . . . ?
C62A C63A C64A C65A 0.0(8) . . . . ?
C63A C64A C65A C66A -1.8(8) . . . . ?
C62A C61A C66A C65A -0.9(8) . . . . ?
P2A C61A C66A C65A -177.1(4) . . . . ?
C64A C65A C66A C61A 2.3(8) . . . . ?
P1A C1A C71A C72A 98.9(5) . . . . ?
P1A C1A C71A C76A -85.5(5) . . . . ?
C76A C71A C72A C73A 2.3(7) . . . . ?
C1A C71A C72A C73A 178.1(4) . . . . ?
C71A C72A C73A C74A -0.5(7) . . . . ?
C72A C73A C74A C75A -0.9(7) . . . . ?
C72A C73A C74A C2A 177.1(4) . . . . ?
P2A C2A C74A C73A -97.4(5) . . . . ?
P2A C2A C74A C75A 80.5(5) . . . . ?
C73A C74A C75A C76A 0.5(7) . . . . ?
C2A C74A C75A C76A -177.6(4) . . . . ?
C74A C75A C76A C71A 1.4(7) . . . . ?
C72A C71A C76A C75A -2.8(7) . . . . ?
C1A C71A C76A C75A -178.5(4) . . . . ?
C31B P1B C1B C71B 49.0(5) . . . . ?
C11B P1B C1B C71B 168.6(4) . . . . ?
C21B P1B C1B C71B -70.2(4) . . . . ?
C31B P1B C11B C16B -108.7(4) . . . . ?
C21B P1B C11B C16B 11.0(5) . . . . ?
C1B P1B C11B C16B 130.3(4) . . . . ?
C31B P1B C11B C12B 68.7(5) . . . . ?
C21B P1B C11B C12B -171.6(5) . . . . ?
C1B P1B C11B C12B -52.4(5) . . . . ?
C16B C11B C12B C13B -1.9(9) . . . . ?
P1B C11B C12B C13B -179.3(5) . . . . ?
C11B C12B C13B C14B 0.3(10) . . . . ?
C12B C13B C14B C15B 0.0(9) . . . . ?
C13B C14B C15B C16B 1.4(8) . . . . ?
C14B C15B C16B C11B -2.9(8) . . . . ?
C12B C11B C16B C15B 3.2(8) . . . . ?
P1B C11B C16B C15B -179.5(4) . . . . ?
C31B P1B C21B C26B 19.4(5) . . . . ?
C11B P1B C21B C26B -101.3(5) . . . . ?
C1B P1B C21B C26B 141.0(4) . . . . ?
C31B P1B C21B C22B -160.6(4) . . . . ?
C11B P1B C21B C22B 78.8(5) . . . . ?
C1B P1B C21B C22B -38.9(5) . . . . ?
C26B C21B C22B C23B -1.4(7) . . . . ?
P1B C21B C22B C23B 178.5(4) . . . . ?
C21B C22B C23B C24B 1.1(7) . . . . ?
C22B C23B C24B C25B -0.4(8) . . . . ?
C23B C24B C25B C26B 0.1(9) . . . . ?
C22B C21B C26B C25B 1.1(8) . . . . ?
P1B C21B C26B C25B -178.9(5) . . . . ?
C24B C25B C26B C21B -0.4(9) . . . . ?
C11B P1B C31B C32B 178.0(4) . . . . ?
C21B P1B C31B C32B 55.7(5) . . . . ?
C1B P1B C31B C32B -64.2(5) . . . . ?
C11B P1B C31B C36B 5.3(5) . . . . ?
C21B P1B C31B C36B -117.0(5) . . . . ?
C1B P1B C31B C36B 123.1(5) . . . . ?
C36B C31B C32B C33B -0.8(9) . . . . ?
P1B C31B C32B C33B -173.6(5) . . . . ?
C31B C32B C33B C34B 1.2(10) . . . . ?
C32B C33B C34B C35B -0.2(11) . . . . ?
C33B C34B C35B C36B -1.1(11) . . . . ?
C34B C35B C36B C31B 1.4(10) . . . . ?
C32B C31B C36B C35B -0.5(9) . . . . ?
P1B C31B C36B C35B 172.2(5) . . . . ?
C51B P2B C2B C74B -67.2(4) . . . . ?
C41B P2B C2B C74B 173.8(3) . . . . ?
C61B P2B C2B C74B 54.4(4) . . . . ?
C51B P2B C41B C46B 18.4(6) . . . . ?
C61B P2B C41B C46B -102.8(6) . . . . ?
C2B P2B C41B C46B 139.2(5) . . . . ?
C51B P2B C41B C42B -161.6(4) . . . . ?
C61B P2B C41B C42B 77.2(5) . . . . ?
C2B P2B C41B C42B -40.8(5) . . . . ?
C46B C41B C42B C43B 0.6(9) . . . . ?
P2B C41B C42B C43B -179.4(4) . . . . ?
C41B C42B C43B C44B 0.2(9) . . . . ?
C42B C43B C44B C45B -1.5(10) . . . . ?
C43B C44B C45B C46B 2.1(12) . . . . ?
C42B C41B C46B C45B -0.1(11) . . . . ?
P2B C41B C46B C45B 179.9(6) . . . . ?
C44B C45B C46B C41B -1.3(13) . . . . ?
C41B P2B C51B C52B 81.6(4) . . . . ?
C61B P2B C51B C52B -157.4(4) . . . . ?
C2B P2B C51B C52B -37.4(4) . . . . ?
C41B P2B C51B C56B -93.3(4) . . . . ?
C61B P2B C51B C56B 27.7(5) . . . . ?
C2B P2B C51B C56B 147.6(4) . . . . ?
C56B C51B C52B C53B -0.9(7) . . . . ?
P2B C51B C52B C53B -176.1(4) . . . . ?
C51B C52B C53B C54B -2.0(9) . . . . ?
C52B C53B C54B C55B 3.1(9) . . . . ?
C53B C54B C55B C56B -1.3(8) . . . . ?
C54B C55B C56B C51B -1.6(7) . . . . ?
C52B C51B C56B C55B 2.7(7) . . . . ?
P2B C51B C56B C55B 177.6(4) . . . . ?
C51B P2B C61B C62B 27.6(4) . . . . ?
C41B P2B C61B C62B 147.5(4) . . . . ?
C2B P2B C61B C62B -94.3(4) . . . . ?
C51B P2B C61B C66B -155.0(4) . . . . ?
C41B P2B C61B C66B -35.2(4) . . . . ?
C2B P2B C61B C66B 83.1(4) . . . . ?
C66B C61B C62B C63B 1.0(7) . . . . ?
P2B C61B C62B C63B 178.4(4) . . . . ?
C61B C62B C63B C64B 0.8(8) . . . . ?
C62B C63B C64B C65B -2.8(8) . . . . ?
C63B C64B C65B C66B 2.9(8) . . . . ?
C62B C61B C66B C65B -0.9(7) . . . . ?
P2B C61B C66B C65B -178.3(3) . . . . ?
C64B C65B C66B C61B -1.1(7) . . . . ?
P1B C1B C71B C72B 82.0(6) . . . . ?
P1B C1B C71B C76B -94.8(5) . . . . ?
C76B C71B C72B C73B 2.2(7) . . . . ?
C1B C71B C72B C73B -174.7(4) . . . . ?
C71B C72B C73B C74B 0.0(7) . . . . ?
C72B C73B C74B C75B -2.1(7) . . . . ?
C72B C73B C74B C2B 178.5(4) . . . . ?
P2B C2B C74B C75B 93.9(5) . . . . ?
P2B C2B C74B C73B -86.7(5) . . . . ?
C73B C74B C75B C76B 2.1(7) . . . . ?
C2B C74B C75B C76B -178.5(5) . . . . ?
C74B C75B C76B C71B 0.1(8) . . . . ?
C72B C71B C76B C75B -2.2(8) . . . . ?
C1B C71B C76B C75B 174.7(5) . . . . ?

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
O1 H1 O2 0.84 1.68 2.517(5) 173.2 .
O2 H2 O1 0.84 1.68 2.517(5) 170.7 .
O3 H3 O2 0.84 1.78 2.603(5) 167.9 .
O4 H4 O1 0.84 1.79 2.599(5) 161.9 .
O1W H12W O12 0.85 2.16 2.957(7) 156.2 4_666
O1W H11W O9W 0.85 1.93 2.766(9) 168.4 4_566
O2W H22W O42 0.85 2.11 2.933(6) 163.1 4_566
O2W H21W O13 0.85 2.06 2.883(6) 161.7 4_666
O3W H32W O32 0.85 2.13 2.845(6) 142.1 4_566
O3W H31W O43 0.85 2.08 2.698(7) 129.1 4_566
O4W H42W O12 0.85 2.07 2.792(6) 141.9 4_666
O4W H41W O23 0.85 2.05 2.874(6) 162.6 4_666
O5W H51W O23 0.85 2.05 2.854(5) 157.6 4_666
O5W H52W O33 0.85 1.99 2.837(6) 173.6 4_566
O6W H61W O10W 0.85 2.34 2.790(13) 113.6 3
O6W H62W O7W 0.85 2.07 2.873(8) 157.7 .
O7W H71W O6W 0.85 2.20 2.873(8) 136.1 .
O7W H72W O9W 0.85 2.04 2.885(9) 171.0 2_545
O8W H81W O42 0.85 1.96 2.784(6) 163.9 .
O8W H82W O13 0.85 2.09 2.917(6) 166.1 1_655
O9W H91W O8W 0.85 1.88 2.689(9) 159.6 .
O10W H101 O6W 0.85 1.95 2.790(13) 169.4 3
O10W H102 O2 0.85 1.95 2.795(12) 173.5 .

_diffrn_measured_fraction_theta_max 0.912
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.912
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.682
_refine_diff_density_rms         0.074