# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2006

data_global
_journal_name_full               'New J.Chem.(Nouv.J.Chim.)'

_journal_coden_Cambridge         0440

_publ_contact_author_name        'Christopher B. Smith'
_publ_contact_author_address     
;
School of Biomedical, Biomolecular and Chemical Sciences,
University of Western Australia,
35 Stirling Highway,
Crawley, 6009, W.A.,
Australia
;
_publ_contact_author_email       cbsmith@cyllene.uwa.edu.au
_publ_contact_author_fax         '+618 6488-1005'
_publ_contact_author_phone       '+618 6488-4422'
_publ_requested_coeditor_name    ?

_publ_contact_letter             
;
Please consider this submission for publication in New Journal of Chemistry. The
figures, chemical structure diagram (scheme), Transfer of
Copyright Agreement form and structure factor listing will
be sent on receipt of your acknowledgement email or letter.
;

loop_
_publ_author_name
_publ_author_address
C.B.Smith
;
School of Biomedical, Biomolecular and Chemical Sciences,
University of Western Australia,
35 Stirling Highway,
Crawley, 6009, W.A.,
Australia
;
L.J.Barbour
;
Department of Chemistry
University of Stellenbosch
7602 Matieland
South Africa
;
M.Makha
;
School of Biomedical, Biomolecular and Chemical Sciences,
University of Western Australia,
35 Stirling Highway,
Crawley, 6009, W.A.,
Australia
;
C.L.Raston
;
School of Biomedical, Biomolecular and Chemical Sciences,
University of Western Australia,
35 Stirling Highway,
Crawley, 6009, W.A.,
Australia
;
A.N.Sobolev
;
School of Biomedical, Biomolecular and Chemical Sciences,
University of Western Australia,
35 Stirling Highway,
Crawley, 6009, W.A.,
Australia
;

_publ_section_title              
;
Unlocking the elusive binding cavity in
p-sulfonatocalix[8]arene
;

data_cs402
_database_code_depnum_ccdc_archive 'CCDC 298640'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C56 H40 O32 S8), (C36 H24 N6 Co), 0.33Yb, Na, 13(H2 O)'
_chemical_formula_sum            'C92 H90 Co N6 Na O45 S8 Yb0.33'
_chemical_formula_weight         2395.78

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Co Co 0.3494 0.9721 '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           Trigonal
_symmetry_space_group_name_H-M   'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+5/6'
'x-y+2/3, -y+1/3, -z+5/6'
'-x+2/3, -x+y+1/3, -z+5/6'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+7/6'
'x-y+1/3, -y+2/3, -z+7/6'
'-x+1/3, -x+y+2/3, -z+7/6'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-y+2/3, -x+1/3, z-1/6'
'-x+y+2/3, y+1/3, z-1/6'
'x+2/3, x-y+1/3, z-1/6'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
'-y+1/3, -x+2/3, z+1/6'
'-x+y+1/3, y+2/3, z+1/6'
'x+1/3, x-y+2/3, z+1/6'

_cell_length_a                   32.197(5)
_cell_length_b                   32.197(5)
_cell_length_c                   71.112(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     63842(18)
_cell_formula_units_Z            18
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       hexagon
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             22200
_exptl_absorpt_coefficient_mu    0.529
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9248
_exptl_absorpt_correction_T_max  0.9843
_exptl_absorpt_process_details   
'SADABS - Bruker area detector absorption corrections'

_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            47095
_diffrn_reflns_av_R_equivalents  0.2311
_diffrn_reflns_av_sigmaI/netI    0.2422
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -81
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         24.00
_reflns_number_total             10807
_reflns_number_gt                3279
_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.
;

_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^)+(0.2000P)^2^+650.0000P] 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         10807
_refine_ls_number_parameters     430
_refine_ls_number_restraints     450
_refine_ls_R_factor_all          0.3762
_refine_ls_R_factor_gt           0.1801
_refine_ls_wR_factor_ref         0.5215
_refine_ls_wR_factor_gt          0.4213
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.157
_refine_ls_shift/su_max          0.081
_refine_ls_shift/su_mean         0.003

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 0.6667 0.3333 0.25406(3) 0.0662(9) Uani 0.50 3 d SP . .
O1W O 0.5999(10) 0.3110(10) 0.2335(3) 0.053(8) Uiso 0.33 1 d P . .
O2W O 0.6103(10) 0.2472(10) 0.2554(4) 0.061(8) Uiso 0.33 1 d P . .
O3W O 0.6020(8) 0.3017(9) 0.2768(3) 0.036(6) Uiso 0.33 1 d P . .
Na1 Na 0.8377(6) 0.7742(7) 0.2026(2) 0.046(4) Uiso 0.33 1 d P A 1
O4W O 0.8580(14) 0.8252(16) 0.2159(5) 0.096(12) Uiso 0.33 1 d P A 1
O5W O 0.8763(10) 0.7592(10) 0.2223(4) 0.056(8) Uiso 0.33 1 d P A 1
O6W O 0.8047(17) 0.7763(17) 0.1750(6) 0.139(16) Uiso 0.33 1 d P A 1
Na2 Na 0.8441(11) 0.7962(15) 0.2094(5) 0.037(8) Uiso 0.17 1 d P B 2
O7W O 0.8997(16) 0.8275(17) 0.1809(6) 0.035(12) Uiso 0.17 1 d P B 2
O8W O 0.9237(18) 0.8523(18) 0.2111(6) 0.045(13) Uiso 0.17 1 d P B 2
O9W O 0.861(2) 0.759(2) 0.2076(9) 0.071(18) Uiso 0.17 1 d P B 2
O10W O 0.7280(9) 0.7280(9) 0.2500 0.074(9) Uiso 0.50 2 d SP . .
O11W O 0.8127(9) 0.7880(9) 0.2444(3) 0.081(7) Uiso 0.50 1 d P C 1
O12W O 0.8034(8) 0.8034(8) 0.2500 0.039(7) Uiso 0.50 2 d SP D 2
O13W O 0.6849(9) 0.7207(9) 0.3306(3) 0.093(7) Uiso 0.50 1 d P . .
O14W O 0.2972(7) 0.5108(7) 0.2555(3) 0.071(6) Uiso 0.50 1 d P . .
O15W O 0.7447(19) 0.6154(19) 0.1733(7) 0.153(18) Uiso 0.33 1 d P . .
O16W O 0.3979(19) 0.5292(19) 0.3384(7) 0.161(19) Uiso 0.33 1 d P . .
O17W O 0.3345(12) 0.4877(12) 0.2835(4) 0.084(10) Uiso 0.33 1 d P . .
O18W O 0.3565(11) 0.2900(11) 0.2027(4) 0.068(9) Uiso 0.33 1 d P . .
O19W O 0.2868(12) 0.2771(13) 0.2289(5) 0.086(10) Uiso 0.33 1 d P . .
O20W O 0.6358(12) 0.3581(12) 0.3172(4) 0.080(10) Uiso 0.33 1 d P . .
Co1 Co 0.43118(10) 0.43118(10) 0.2500 0.0835(13) Uani 1 2 d SD . .
N1A N 0.4454(4) 0.4971(3) 0.2488(2) 0.072(10) Uiso 0.50 1 d PD . .
C2A C 0.4945(4) 0.5278(4) 0.24919(16) 0.050(8) Uiso 0.50 1 d PD . .
C3A C 0.5141(5) 0.5768(4) 0.2475(2) 0.045(7) Uiso 0.50 1 d PD . .
C4A C 0.4829(5) 0.5943(4) 0.2453(2) 0.065(9) Uiso 0.50 1 d PD . .
H4A H 0.4961 0.6284 0.2441 0.078 Uiso 0.50 1 d P . .
C5A C 0.4328(6) 0.5643(4) 0.2449(2) 0.058(8) Uiso 0.50 1 d PD . .
H5A H 0.4113 0.5767 0.2435 0.070 Uiso 0.50 1 d P . .
C6A C 0.4160(5) 0.5157(4) 0.2466(3) 0.078(11) Uiso 0.50 1 d PD . .
H6A H 0.3820 0.4939 0.2462 0.093 Uiso 0.50 1 d P . .
C7A C 0.5665(6) 0.6061(6) 0.2480(3) 0.073(10) Uiso 0.50 1 d PD . .
H7A H 0.5814 0.6404 0.2469 0.087 Uiso 0.50 1 d P . .
N1A' N 0.4995(3) 0.4584(4) 0.2530(3) 0.057(9) Uiso 0.50 1 d PD . .
C2A' C 0.5225(4) 0.5078(4) 0.25133(18) 0.053(9) Uiso 0.50 1 d PD . .
C3A' C 0.5719(4) 0.5353(5) 0.2519(2) 0.072(10) Uiso 0.50 1 d PD . .
C4A' C 0.5976(4) 0.5117(5) 0.2542(2) 0.043(7) Uiso 0.50 1 d PD . .
H4A' H 0.6320 0.5302 0.2547 0.051 Uiso 0.50 1 d P . .
C5A' C 0.5755(4) 0.4616(6) 0.2558(2) 0.081(11) Uiso 0.50 1 d PD . .
H5A' H 0.5935 0.4452 0.2573 0.097 Uiso 0.50 1 d P . .
C6A' C 0.5259(4) 0.4366(5) 0.2551(3) 0.062(9) Uiso 0.50 1 d PD . .
H6A' H 0.5092 0.4020 0.2560 0.075 Uiso 0.50 1 d P . .
C7A' C 0.5926(6) 0.5870(7) 0.2501(4) 0.095(9) Uiso 0.50 1 d PD . .
H7A' H 0.6271 0.6071 0.2506 0.114 Uiso 0.50 1 d P . .
N1B N 0.4250(3) 0.4344(4) 0.27693(12) 0.088(4) Uiso 1 1 d D . .
C2B C 0.4107(2) 0.3903(4) 0.28511(13) 0.073(5) Uiso 1 1 d D . .
C3B C 0.4039(3) 0.3837(4) 0.30434(13) 0.087(6) Uiso 1 1 d D . .
C4B C 0.4119(4) 0.4228(4) 0.31510(14) 0.085(5) Uiso 1 1 d D . .
H4B H 0.4074 0.4188 0.3283 0.102 Uiso 1 1 calc R . .
C5B C 0.4263(4) 0.4681(5) 0.30734(13) 0.087(5) Uiso 1 1 d D . .
H5B H 0.4317 0.4946 0.3149 0.104 Uiso 1 1 calc R . .
C6B C 0.4323(4) 0.4719(4) 0.28801(14) 0.081(5) Uiso 1 1 d D . .
H6B H 0.4420 0.5020 0.2822 0.097 Uiso 1 1 calc R . .
C7B C 0.3892(4) 0.3366(7) 0.3111(3) 0.105(7) Uiso 1 1 d D . .
H7B H 0.3842 0.3310 0.3243 0.126 Uiso 1 1 calc R . .
N1B' N 0.4117(3) 0.3647(3) 0.25451(15) 0.082(4) Uiso 1 1 d D . .
C2B' C 0.4039(3) 0.3543(4) 0.27348(15) 0.075(5) Uiso 1 1 d D . .
C3B' C 0.3895(3) 0.3088(4) 0.28022(16) 0.091(6) Uiso 1 1 d D . .
C4B' C 0.3833(4) 0.2740(4) 0.26735(18) 0.111(7) Uiso 1 1 d D . .
H4B' H 0.3736 0.2426 0.2718 0.134 Uiso 1 1 calc R . .
C5B' C 0.3909(4) 0.2831(4) 0.2479(2) 0.104(7) Uiso 1 1 d D . .
H5B' H 0.3865 0.2589 0.2392 0.125 Uiso 1 1 calc R . .
C6B' C 0.4050(4) 0.3294(4) 0.24229(16) 0.093(6) Uiso 1 1 d D . .
H6B' H 0.4103 0.3369 0.2293 0.111 Uiso 1 1 calc R . .
C7B' C 0.3823(4) 0.3016(5) 0.3006(2) 0.102(6) Uiso 1 1 d D . .
H7B' H 0.3725 0.2710 0.3060 0.122 Uiso 1 1 calc R . .
O1 O 0.7026(8) 0.6216(5) 0.2236(3) 0.065(9) Uiso 0.50 1 d PD E 1
C11 C 0.6866(6) 0.5744(6) 0.2187(2) 0.09(2) Uiso 0.50 1 d PGD E 1
C12 C 0.7088(7) 0.5513(6) 0.2257(3) 0.047(9) Uiso 0.50 1 d PGD E 1
C13 C 0.6931(8) 0.5048(6) 0.2209(3) 0.072(10) Uiso 0.50 1 d PGD E 1
H13 H 0.7086 0.4886 0.2258 0.087 Uiso 0.50 1 calc PR E 1
C14 C 0.6550(7) 0.4815(4) 0.2091(2) 0.074(10) Uiso 0.50 1 d PGD E 1
C15 C 0.6327(8) 0.5046(6) 0.2021(3) 0.075(12) Uiso 0.50 1 d PGD E 1
H15 H 0.6061 0.4884 0.1938 0.090 Uiso 0.50 1 calc PR E 1
C16 C 0.6485(8) 0.5511(6) 0.2069(3) 0.10(2) Uiso 0.50 1 d PGD E 1
S1 S 0.6350(5) 0.4221(5) 0.20295(17) 0.137(4) Uiso 0.50 1 d PD E 1
O11 O 0.6003(11) 0.4083(10) 0.1888(4) 0.235(9) Uiso 0.50 1 d PD E 1
O12 O 0.6150(12) 0.3930(8) 0.2189(4) 0.235(9) Uiso 0.50 1 d PD E 1
O13 O 0.6741(10) 0.4183(9) 0.1964(5) 0.235(9) Uiso 0.50 1 d PD E 1
C1 C 0.7512(8) 0.5760(15) 0.2394(2) 0.062(13) Uiso 0.50 1 d PD E 1
H01A H 0.7708 0.6106 0.2364 0.074 Uiso 0.50 1 calc PR E 1
H01B H 0.7719 0.5614 0.2386 0.074 Uiso 0.50 1 calc PR E 1
O1' O 0.7062(12) 0.6178(7) 0.2203(5) 0.18(2) Uiso 0.50 1 d PD E 2
C11' C 0.6800(9) 0.5686(7) 0.2172(4) 0.10(3) Uiso 0.50 1 d PGD E 2
C12' C 0.6938(10) 0.5394(9) 0.2252(4) 0.12(2) Uiso 0.50 1 d PGD E 2
C13' C 0.6684(10) 0.4916(8) 0.2222(4) 0.131(18) Uiso 0.50 1 d PGD E 2
H13' H 0.6781 0.4711 0.2278 0.158 Uiso 0.50 1 calc PR E 2
C14' C 0.6290(8) 0.4730(5) 0.2111(3) 0.116(15) Uiso 0.50 1 d PGD E 2
C15' C 0.6152(9) 0.5022(8) 0.2031(4) 0.110(17) Uiso 0.50 1 d PGD E 2
H15' H 0.5875 0.4891 0.1953 0.132 Uiso 0.50 1 calc PR E 2
C16' C 0.6406(10) 0.5499(8) 0.2061(4) 0.09(2) Uiso 0.50 1 d PGD E 2
S1' S 0.5978(5) 0.4112(5) 0.20772(19) 0.137(4) Uiso 0.50 1 d PD E 2
O11' O 0.5541(9) 0.3981(11) 0.1988(5) 0.235(9) Uiso 0.50 1 d PD E 2
O12' O 0.5894(13) 0.3885(9) 0.2253(4) 0.235(9) Uiso 0.50 1 d PD E 2
O13' O 0.6255(11) 0.3985(9) 0.1964(4) 0.235(9) Uiso 0.50 1 d PD E 2
C1' C 0.7347(18) 0.5616(18) 0.2381(3) 0.091(16) Uiso 0.50 1 d PD E 2
H1'A H 0.7573 0.5936 0.2329 0.109 Uiso 0.50 1 calc PR E 2
H1'B H 0.7509 0.5424 0.2374 0.109 Uiso 0.50 1 calc PR E 2
O2 O 0.7119(3) 0.4886(4) 0.26338(14) 0.095(4) Uiso 1 1 d D . .
C21 C 0.7123(3) 0.5291(5) 0.2699(2) 0.076(5) Uiso 1 1 d D E .
C22 C 0.6940(4) 0.5260(5) 0.28844(16) 0.073(5) Uiso 1 1 d D . .
C23 C 0.6947(4) 0.5660(6) 0.2947(2) 0.085(5) Uiso 1 1 d D . .
H23 H 0.6827 0.5649 0.3070 0.103 Uiso 1 1 calc R . .
C24 C 0.7107(3) 0.6071(4) 0.28506(16) 0.084(5) Uiso 1 1 d D . .
C25 C 0.7286(5) 0.6074(7) 0.2666(2) 0.094(6) Uiso 1 1 d D E .
H25 H 0.7406 0.6357 0.2592 0.113 Uiso 1 1 calc R . .
C26 C 0.7293(4) 0.5689(4) 0.2591(2) 0.090(6) Uiso 1 1 d D . .
S2 S 0.71149(18) 0.6585(2) 0.29321(7) 0.1031(19) Uiso 1 1 d D . .
O21 O 0.6901(4) 0.6474(5) 0.31187(14) 0.126(5) Uiso 1 1 d D . .
O22 O 0.6833(3) 0.6689(4) 0.27995(14) 0.096(4) Uiso 1 1 d D . .
O23 O 0.7615(4) 0.6964(4) 0.29361(15) 0.154(6) Uiso 1 1 d D . .
C2 C 0.6742(6) 0.4783(6) 0.2990(2) 0.089(6) Uiso 1 1 d D . .
H02A H 0.7011 0.4729 0.3022 0.107 Uiso 1 1 calc R . .
H02B H 0.6521 0.4520 0.2906 0.107 Uiso 1 1 calc R . .
O3 O 0.5805(4) 0.4615(3) 0.29829(12) 0.079(3) Uiso 1 1 d D . .
C31 C 0.5994(5) 0.4675(2) 0.31624(17) 0.073(5) Uiso 1 1 d D . .
C32 C 0.5750(5) 0.4653(4) 0.33150(13) 0.065(4) Uiso 1 1 d D . .
C33 C 0.5976(6) 0.4718(4) 0.3493(2) 0.081(5) Uiso 1 1 d D . .
H33 H 0.5804 0.4703 0.3604 0.097 Uiso 1 1 calc R . .
C34 C 0.6438(4) 0.4802(3) 0.35090(13) 0.073(5) Uiso 1 1 d D . .
C35 C 0.6687(6) 0.4826(4) 0.3350(2) 0.077(5) Uiso 1 1 d D . .
H35 H 0.7007 0.4886 0.3359 0.093 Uiso 1 1 calc R . .
C36 C 0.6474(4) 0.4761(4) 0.31717(17) 0.076(5) Uiso 1 1 d D . .
S3 S 0.67188(15) 0.48903(15) 0.37264(6) 0.0761(14) Uiso 1 1 d D . .
O31 O 0.6361(3) 0.4803(3) 0.38657(13) 0.100(4) Uiso 1 1 d D . .
O32 O 0.7107(3) 0.5380(3) 0.37267(12) 0.083(3) Uiso 1 1 d D . .
O33 O 0.6886(3) 0.4551(3) 0.37359(12) 0.086(4) Uiso 1 1 d D . .
C3 C 0.5248(5) 0.4595(6) 0.3301(2) 0.078(5) Uiso 1 1 d D G .
H03A H 0.5049 0.4398 0.3408 0.094 Uiso 1 1 calc R . .
H03B H 0.5092 0.4425 0.3183 0.094 Uiso 1 1 calc R . .
O4 O 0.5603(3) 0.5313(4) 0.29975(14) 0.098(4) Uiso 1 1 d D . .
C41 C 0.5478(3) 0.5443(6) 0.31650(18) 0.088(6) Uiso 1 1 d D G .
C42 C 0.5555(5) 0.5894(6) 0.3188(2) 0.111(7) Uiso 1 1 d D . .
C43 C 0.5434(5) 0.6033(8) 0.3356(3) 0.103(6) Uiso 1 1 d D G .
H43 H 0.5489 0.6349 0.3373 0.124 Uiso 1 1 calc R . .
C44 C 0.5230(3) 0.5693(5) 0.34975(15) 0.092(6) Uiso 1 1 d D . .
C45 C 0.5145(5) 0.5231(7) 0.3478(3) 0.093(6) Uiso 1 1 d D G .
H45 H 0.5002 0.5008 0.3579 0.112 Uiso 1 1 calc R . .
C46 C 0.5275(4) 0.5084(5) 0.33046(16) 0.091(6) Uiso 1 1 d D . .
S4 S 0.5068(2) 0.5862(3) 0.37052(9) 0.136(2) Uiso 1 1 d D F .
O41 O 0.4988(7) 0.5490(6) 0.3844(2) 0.131(5) Uiso 0.50 1 d PD F 1
O42 O 0.4628(6) 0.5873(7) 0.3663(2) 0.131(5) Uiso 0.50 1 d PD F 1
O43 O 0.5471(6) 0.6333(5) 0.3755(2) 0.131(5) Uiso 0.50 1 d PD F 1
C4 C 0.5821(13) 0.6302(16) 0.3046(6) 0.073(15) Uiso 0.50 1 d PD G 1
H04A H 0.5979 0.6197 0.2953 0.087 Uiso 0.50 1 calc PR G 1
H04C H 0.6078 0.6580 0.3114 0.087 Uiso 0.50 1 calc PR G 1
O41' O 0.5288(7) 0.5734(7) 0.38582(17) 0.131(5) Uiso 0.50 1 d PD F 2
O42' O 0.4542(5) 0.5592(7) 0.3711(2) 0.131(5) Uiso 0.50 1 d PD F 2
O43' O 0.5260(7) 0.6382(5) 0.3690(2) 0.131(5) Uiso 0.50 1 d PD F 2
C4' C 0.618(2) 0.579(2) 0.1990(9) 0.15(3) Uiso 0.50 1 d PD E 2
H4'A H 0.5962 0.5797 0.2087 0.177 Uiso 0.50 1 calc PR E 2
H4'B H 0.6431 0.6122 0.1962 0.177 Uiso 0.50 1 calc PR E 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 0.0717(13) 0.0717(13) 0.0551(14) 0.000 0.000 0.0359(7)
Co1 0.088(2) 0.088(2) 0.0486(18) 0.0177(9) -0.0177(9) 0.024(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb1 O1W 2.39(3) 2_655 ?
Yb1 O1W 2.39(3) 3_665 ?
Yb1 O1W 2.39(3) . ?
Yb1 O3W 2.42(2) 2_655 ?
Yb1 O3W 2.42(2) . ?
Yb1 O3W 2.42(2) 3_665 ?
Yb1 O2W 2.44(3) 2_655 ?
Yb1 O2W 2.44(3) . ?
Yb1 O2W 2.44(3) 3_665 ?
Na1 O4W 1.72(4) . ?
Na1 O5W 2.09(3) . ?
Na1 O6W 2.25(5) . ?
Na2 O9W 1.54(8) . ?
Na2 O8W 2.28(6) . ?
Na2 O7W 2.55(5) . ?
O11W O11W 1.59(5) 4 ?
Co1 N1A' 1.929(9) 4 ?
Co1 N1A' 1.929(9) . ?
Co1 N1B' 1.933(8) . ?
Co1 N1B' 1.933(8) 4 ?
Co1 N1B 1.934(8) 4 ?
Co1 N1B 1.934(8) . ?
Co1 N1A 1.936(9) 4 ?
Co1 N1A 1.936(9) . ?
N1A N1A' 0.407(18) 4 ?
N1A C6A' 1.134(13) 4 ?
N1A C6A 1.359(9) . ?
N1A C2A 1.384(9) . ?
N1A C2A' 1.749(14) 4 ?
C2A C2A' 0.534(15) 4 ?
C2A N1A' 1.071(13) 4 ?
C2A C2A' 1.350(17) . ?
C2A C3A' 1.373(11) 4 ?
C2A C3A 1.383(7) . ?
C2A C2A 1.86(2) 4 ?
C2A C6A' 1.864(18) 4 ?
C3A C4A' 0.719(15) 4 ?
C3A C3A' 0.77(2) 4 ?
C3A C4A 1.382(7) . ?
C3A C7A 1.465(18) . ?
C3A C2A' 1.661(13) 4 ?
C3A C5A' 1.69(3) 4 ?
C4A C5A' 0.65(2) 4 ?
C4A C4A' 0.88(2) 4 ?
C4A C5A 1.405(13) . ?
C4A C6A' 1.946(16) 4 ?
C5A C5A' 0.81(2) 4 ?
C5A C6A' 1.301(12) 4 ?
C5A C6A 1.384(7) . ?
C6A C6A' 0.587(18) 4 ?
C6A N1A' 1.689(15) 4 ?
C6A C5A' 1.753(17) 4 ?
C7A C7A' 0.96(3) 4 ?
C7A C3A' 1.055(18) 4 ?
C7A C7A' 1.27(2) . ?
C7A C4A' 1.65(3) 4 ?
N1A' N1A 0.407(18) 4 ?
N1A' C2A 1.071(13) 4 ?
N1A' C6A' 1.358(9) . ?
N1A' C2A' 1.383(9) . ?
N1A' C6A 1.689(15) 4 ?
N1A' C2A' 1.966(16) 4 ?
C2A' C2A 0.534(15) 4 ?
C2A' C2A' 0.84(2) 4 ?
C2A' C3A' 1.383(7) . ?
C2A' C3A 1.661(13) 4 ?
C2A' N1A 1.749(14) 4 ?
C2A' C3A' 1.907(16) 4 ?
C2A' N1A' 1.966(16) 4 ?
C3A' C3A 0.77(2) 4 ?
C3A' C7A 1.055(18) 4 ?
C3A' C2A 1.373(11) 4 ?
C3A' C4A' 1.383(7) . ?
C3A' C7A' 1.458(18) . ?
C3A' C7A' 1.66(2) 4 ?
C3A' C2A' 1.907(16) 4 ?
C4A' C3A 0.719(15) 4 ?
C4A' C4A 0.88(2) 4 ?
C4A' C5A' 1.405(13) . ?
C4A' C7A 1.65(3) 4 ?
C5A' C4A 0.65(2) 4 ?
C5A' C5A 0.81(2) 4 ?
C5A' C6A' 1.385(7) . ?
C5A' C3A 1.69(3) 4 ?
C5A' C6A 1.753(17) 4 ?
C6A' C6A 0.587(18) 4 ?
C6A' N1A 1.134(13) 4 ?
C6A' C5A 1.301(12) 4 ?
C6A' C2A 1.864(18) 4 ?
C6A' C4A 1.946(16) 4 ?
C7A' C7A' 0.31(4) 4 ?
C7A' C7A 0.96(3) 4 ?
C7A' C3A' 1.66(2) 4 ?
N1B C6B 1.360(9) . ?
N1B C2B 1.382(9) . ?
C2B C2B' 1.349(16) . ?
C2B C3B 1.384(7) . ?
C3B C4B 1.383(7) . ?
C3B C7B 1.43(2) . ?
C4B C5B 1.403(12) . ?
C5B C6B 1.385(7) . ?
C7B C7B' 1.27(2) . ?
N1B' C6B' 1.359(9) . ?
N1B' C2B' 1.382(9) . ?
C2B' C3B' 1.383(7) . ?
C3B' C4B' 1.382(7) . ?
C3B' C7B' 1.469(19) . ?
C4B' C5B' 1.406(12) . ?
C5B' C6B' 1.383(7) . ?
O1 C11 1.383(10) . ?
C11 C12 1.361(8) . ?
C11 C16 1.361(8) . ?
C12 C13 1.362(8) . ?
C12 C1 1.535(10) . ?
C13 C14 1.362(8) . ?
C14 C15 1.361(8) . ?
C14 S1 1.741(9) . ?
C15 C16 1.362(8) . ?
C16 C4 1.61(4) 4 ?
S1 O11 1.403(19) . ?
S1 O13 1.403(19) . ?
S1 O12 1.403(18) . ?
C1 C26 1.535(10) . ?
O1' C11' 1.392(11) . ?
C11' C16' 1.350(9) . ?
C11' C12' 1.350(9) . ?
C12' C13' 1.350(9) . ?
C12' C1' 1.46(5) . ?
C13' C14' 1.350(9) . ?
C14' C15' 1.350(9) . ?
C14' S1' 1.741(9) . ?
C15' C16' 1.351(9) . ?
C16' C4' 1.535(10) . ?
S1' O11' 1.402(19) . ?
S1' O12' 1.403(19) . ?
S1' O13' 1.403(19) . ?
C1' C26 1.536(10) . ?
O2 C21 1.378(11) . ?
C21 C26 1.353(17) . ?
C21 C22 1.426(18) . ?
C22 C23 1.35(2) . ?
C22 C2 1.534(10) . ?
C23 C24 1.34(2) . ?
C24 C25 1.43(2) . ?
C24 S2 1.741(9) . ?
C25 C26 1.36(2) . ?
S2 O21 1.455(9) . ?
S2 O23 1.456(9) . ?
S2 O22 1.458(9) . ?
C2 C36 1.535(10) . ?
O3 C31 1.385(10) . ?
C31 C32 1.321(16) . ?
C31 C36 1.429(18) . ?
C32 C33 1.423(18) . ?
C32 C3 1.534(10) . ?
C33 C34 1.378(19) . ?
C34 C35 1.368(18) . ?
C34 S3 1.741(9) . ?
C35 C36 1.405(18) . ?
S3 O31 1.438(7) . ?
S3 O33 1.440(7) . ?
S3 O32 1.441(7) . ?
C3 C46 1.535(10) . ?
O4 C41 1.388(11) . ?
C41 C42 1.35(2) . ?
C41 C46 1.41(2) . ?
C42 C43 1.40(2) . ?
C42 C4' 1.52(6) 4 ?
C42 C4 1.535(10) . ?
C43 C44 1.39(2) . ?
C44 C45 1.38(2) . ?
C44 S4 1.741(9) . ?
C45 C46 1.46(2) . ?
S4 O43 1.463(11) . ?
S4 O41' 1.465(11) . ?
S4 O42' 1.468(11) . ?
S4 O42 1.468(11) . ?
S4 O43' 1.469(11) . ?
S4 O41 1.472(11) . ?
C4 C16 1.61(12) 4 ?
C4' C42 1.52(6) 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
O1W Yb1 O1W 86.6(9) 2_655 3_665 ?
O1W Yb1 O1W 86.6(9) 2_655 . ?
O1W Yb1 O1W 86.6(9) 3_665 . ?
O1W Yb1 O3W 80.0(8) 2_655 2_655 ?
O1W Yb1 O3W 127.5(8) 3_665 2_655 ?
O1W Yb1 O3W 142.0(9) . 2_655 ?
O1W Yb1 O3W 127.5(8) 2_655 . ?
O1W Yb1 O3W 142.0(8) 3_665 . ?
O1W Yb1 O3W 80.0(8) . . ?
O3W Yb1 O3W 80.3(8) 2_655 . ?
O1W Yb1 O3W 142.0(9) 2_655 3_665 ?
O1W Yb1 O3W 80.0(8) 3_665 3_665 ?
O1W Yb1 O3W 127.5(8) . 3_665 ?
O3W Yb1 O3W 80.3(8) 2_655 3_665 ?
O3W Yb1 O3W 80.3(8) . 3_665 ?
O1W Yb1 O2W 68.7(9) 2_655 2_655 ?
O1W Yb1 O2W 67.6(9) 3_665 2_655 ?
O1W Yb1 O2W 144.6(9) . 2_655 ?
O3W Yb1 O2W 60.1(9) 2_655 2_655 ?
O3W Yb1 O2W 135.1(8) . 2_655 ?
O3W Yb1 O2W 73.3(9) 3_665 2_655 ?
O1W Yb1 O2W 67.6(9) 2_655 . ?
O1W Yb1 O2W 144.6(9) 3_665 . ?
O1W Yb1 O2W 68.7(9) . . ?
O3W Yb1 O2W 73.3(9) 2_655 . ?
O3W Yb1 O2W 60.1(9) . . ?
O3W Yb1 O2W 135.1(8) 3_665 . ?
O2W Yb1 O2W 119.85(9) 2_655 . ?
O1W Yb1 O2W 144.6(9) 2_655 3_665 ?
O1W Yb1 O2W 68.7(9) 3_665 3_665 ?
O1W Yb1 O2W 67.6(9) . 3_665 ?
O3W Yb1 O2W 135.1(8) 2_655 3_665 ?
O3W Yb1 O2W 73.3(9) . 3_665 ?
O3W Yb1 O2W 60.1(9) 3_665 3_665 ?
O2W Yb1 O2W 119.85(9) 2_655 3_665 ?
O2W Yb1 O2W 119.85(9) . 3_665 ?
O4W Na1 O5W 82.1(16) . . ?
O4W Na1 O6W 114.4(19) . . ?
O5W Na1 O6W 160.1(18) . . ?
O9W Na2 O8W 86(3) . . ?
O9W Na2 O7W 78(3) . . ?
O8W Na2 O7W 56.1(17) . . ?
N1A' Co1 N1A' 74.3(7) 4 . ?
N1A' Co1 N1B' 172.6(5) 4 . ?
N1A' Co1 N1B' 98.6(4) . . ?
N1A' Co1 N1B' 98.6(4) 4 4 ?
N1A' Co1 N1B' 172.6(5) . 4 ?
N1B' Co1 N1B' 88.5(5) . 4 ?
N1A' Co1 N1B 89.4(6) 4 4 ?
N1A' Co1 N1B 92.9(6) . 4 ?
N1B' Co1 N1B 93.1(4) . 4 ?
N1B' Co1 N1B 84.8(5) 4 4 ?
N1A' Co1 N1B 92.9(6) 4 . ?
N1A' Co1 N1B 89.4(6) . . ?
N1B' Co1 N1B 84.8(5) . . ?
N1B' Co1 N1B 93.1(4) 4 . ?
N1B Co1 N1B 177.1(6) 4 . ?
N1A' Co1 N1A 85.1(6) 4 4 ?
N1A' Co1 N1A 12.1(5) . 4 ?
N1B' Co1 N1A 88.0(4) . 4 ?
N1B' Co1 N1A 171.6(6) 4 4 ?
N1B Co1 N1A 87.7(6) 4 4 ?
N1B Co1 N1A 94.2(6) . 4 ?
N1A' Co1 N1A 12.1(5) 4 . ?
N1A' Co1 N1A 85.1(6) . . ?
N1B' Co1 N1A 171.6(6) . . ?
N1B' Co1 N1A 88.0(4) 4 . ?
N1B Co1 N1A 94.2(6) 4 . ?
N1B Co1 N1A 87.7(6) . . ?
N1A Co1 N1A 96.4(7) 4 . ?
N1A' N1A C6A' 115(3) 4 4 ?
N1A' N1A C6A 139(2) 4 . ?
C6A' N1A C2A 95.0(12) 4 . ?
C6A N1A C2A 119.2(9) . . ?
C6A' N1A C2A' 108.5(11) 4 4 ?
C6A N1A C2A' 133.2(9) . 4 ?
N1A' N1A Co1 83.0(8) 4 . ?
C6A' N1A Co1 152.9(14) 4 . ?
C6A N1A Co1 130.7(8) . . ?
C2A N1A Co1 110.0(7) . . ?
C2A' N1A Co1 95.7(7) 4 . ?
C2A' C2A N1A' 114.8(14) 4 4 ?
N1A' C2A C2A' 108.0(9) 4 . ?
C2A' C2A C3A' 79.9(11) 4 4 ?
N1A' C2A C3A' 160.3(17) 4 4 ?
C2A' C2A C3A' 88.9(9) . 4 ?
C2A' C2A C3A 112.3(10) 4 . ?
N1A' C2A C3A 129.7(10) 4 . ?
C2A' C2A C3A 121.5(6) . . ?
C2A' C2A N1A 125.5(9) 4 . ?
C2A' C2A N1A 117.2(6) . . ?
C3A' C2A N1A 153.8(11) 4 . ?
C3A C2A N1A 121.2(8) . . ?
N1A' C2A C2A 102.3(9) 4 4 ?
C3A' C2A C2A 94.2(8) 4 4 ?
C3A C2A C2A 126.8(6) . 4 ?
N1A C2A C2A 111.8(6) . 4 ?
C2A' C2A C6A' 158(2) 4 4 ?
N1A' C2A C6A' 45.9(8) 4 4 ?
C2A' C2A C6A' 154.0(6) . 4 ?
C3A' C2A C6A' 116.5(8) 4 4 ?
C3A C2A C6A' 84.1(6) . 4 ?
C2A C2A C6A' 148.1(5) 4 4 ?
C4A' C3A C3A' 135(2) 4 4 ?
C3A' C3A C4A 169.0(11) 4 . ?
C4A' C3A C2A 151(2) 4 . ?
C3A' C3A C2A 72.9(6) 4 . ?
C4A C3A C2A 117.8(10) . . ?
C4A' C3A C7A 92(2) 4 . ?
C4A C3A C7A 125.3(9) . . ?
C2A C3A C7A 116.9(9) . . ?
C4A' C3A C2A' 167(3) 4 4 ?
C3A' C3A C2A' 55.8(7) 4 4 ?
C4A C3A C2A' 134.7(10) . 4 ?
C7A C3A C2A' 99.9(9) . 4 ?
C4A' C3A C5A' 55.2(17) 4 4 ?
C3A' C3A C5A' 167.7(16) 4 4 ?
C2A C3A C5A' 96.1(6) . 4 ?
C7A C3A C5A' 146.9(9) . 4 ?
C2A' C3A C5A' 112.9(8) 4 4 ?
C5A' C4A C4A' 132(2) 4 4 ?
C5A' C4A C3A 106.2(19) 4 . ?
C4A' C4A C5A 149.6(8) 4 . ?
C3A C4A C5A 122.7(9) . . ?
C4A' C4A C6A' 107.7(8) 4 4 ?
C3A C4A C6A' 81.0(6) . 4 ?
C5A' C5A C6A' 78.2(10) 4 4 ?
C5A' C5A C6A 102.9(8) 4 . ?
C6A' C5A C4A 91.9(12) 4 . ?
C6A C5A C4A 116.1(10) . . ?
C6A' C6A N1A 55.4(11) 4 . ?
C6A' C6A C5A 69.6(11) 4 . ?
N1A C6A C5A 123.0(10) . . ?
C6A' C6A N1A' 46.9(9) 4 4 ?
C5A C6A N1A' 115.6(9) . 4 ?
N1A C6A C5A' 96.3(10) . 4 ?
N1A' C6A C5A' 88.8(10) 4 4 ?
C7A' C7A C3A' 92.3(14) 4 4 ?
C3A' C7A C7A' 90.6(13) 4 . ?
C7A' C7A C3A 122.9(9) 4 . ?
C7A' C7A C3A 121.2(8) . . ?
C7A' C7A C4A' 148.7(10) 4 4 ?
C3A' C7A C4A' 56.4(12) 4 4 ?
C7A' C7A C4A' 147.0(9) . 4 ?
N1A N1A' C2A 134(4) 4 4 ?
N1A N1A' C6A' 49.1(19) 4 . ?
C2A N1A' C6A' 99.5(12) 4 . ?
N1A N1A' C2A' 151(4) 4 . ?
C6A' N1A' C2A' 119.4(9) . . ?
C2A N1A' C6A 116.2(11) 4 4 ?
C2A' N1A' C6A 136.6(10) . 4 ?
N1A N1A' Co1 84.9(7) 4 . ?
C2A N1A' Co1 129.4(12) 4 . ?
C6A' N1A' Co1 130.1(8) . . ?
C2A' N1A' Co1 110.3(7) . . ?
C6A N1A' Co1 112.1(8) 4 . ?
N1A N1A' C2A' 152(5) 4 4 ?
C6A' N1A' C2A' 140.3(8) . 4 ?
C6A N1A' C2A' 156.2(10) 4 4 ?
Co1 N1A' C2A' 89.2(7) . 4 ?
C2A C2A' C2A' 158(3) 4 4 ?
C2A C2A' C2A 158.0(15) 4 . ?
C2A' C2A' N1A' 122.5(6) 4 . ?
C2A C2A' N1A' 117.1(6) . . ?
C2A C2A' C3A' 77.8(9) 4 . ?
C2A' C2A' C3A' 116.0(6) 4 . ?
C2A C2A' C3A' 121.8(6) . . ?
N1A' C2A' C3A' 121.1(8) . . ?
C2A C2A' C3A 50.4(10) 4 4 ?
C2A' C2A' C3A 143.0(9) 4 4 ?
C2A C2A' C3A 149.3(9) . 4 ?
N1A' C2A' C3A 93.5(9) . 4 ?
C2A' C2A' N1A 125.0(6) 4 4 ?
C2A C2A' N1A 120.4(5) . 4 ?
C3A' C2A' N1A 117.6(7) . 4 ?
C3A C2A' N1A 90.0(9) 4 4 ?
C2A C2A' C3A' 150.9(16) 4 4 ?
C2A C2A' C3A' 46.0(6) . 4 ?
N1A' C2A' C3A' 163.1(9) . 4 ?
C3A' C2A' C3A' 75.8(10) . 4 ?
C3A C2A' C3A' 103.3(8) 4 4 ?
N1A C2A' C3A' 165.2(10) 4 4 ?
C2A C2A' N1A' 127.8(11) 4 4 ?
N1A' C2A' N1A' 86.3(8) . 4 ?
C3A' C2A' N1A' 152.3(8) . 4 ?
C3A C2A' N1A' 173.9(15) 4 4 ?
N1A C2A' N1A' 89.2(7) 4 4 ?
C3A' C2A' N1A' 76.9(7) 4 4 ?
C3A C3A' C7A 105.3(15) 4 4 ?
C3A C3A' C2A 74.4(8) 4 4 ?
C7A C3A' C2A 177(3) 4 4 ?
C7A C3A' C4A' 84.1(16) 4 . ?
C2A C3A' C4A' 95.7(10) 4 . ?
C3A C3A' C2A' 96.5(7) 4 . ?
C7A C3A' C2A' 158.1(17) 4 . ?
C4A' C3A' C2A' 117.7(10) . . ?
C3A C3A' C7A' 146.5(9) 4 . ?
C2A C3A' C7A' 138.6(10) 4 . ?
C4A' C3A' C7A' 125.5(9) . . ?
C2A' C3A' C7A' 116.8(9) . . ?
C3A C3A' C7A' 155.1(11) 4 4 ?
C7A C3A' C7A' 50.0(12) 4 4 ?
C2A C3A' C7A' 130.0(14) 4 4 ?
C4A' C3A' C7A' 134.1(11) . 4 ?
C2A' C3A' C7A' 108.1(11) . 4 ?
C3A C3A' C2A' 119.4(6) 4 4 ?
C7A C3A' C2A' 135.0(18) 4 4 ?
C2A C3A' C2A' 45.1(6) 4 4 ?
C4A' C3A' C2A' 140.8(8) . 4 ?
C7A' C3A' C2A' 93.6(9) . 4 ?
C7A' C3A' C2A' 85.0(12) 4 4 ?
C3A C4A' C4A 119(2) 4 4 ?
C4A C4A' C3A' 142.5(8) 4 . ?
C3A C4A' C5A' 100.0(19) 4 . ?
C3A' C4A' C5A' 122.9(9) . . ?
C3A C4A' C7A 62.4(19) 4 4 ?
C4A C4A' C7A 176(3) 4 4 ?
C3A' C4A' C7A 39.5(8) . 4 ?
C5A' C4A' C7A 162.3(10) . 4 ?
C4A C5A' C5A 147(3) 4 4 ?
C4A C5A' C6A' 143(2) 4 . ?
C5A C5A' C6A' 66.9(9) 4 . ?
C5A C5A' C4A' 170.9(19) 4 . ?
C6A' C5A' C4A' 116.1(10) . . ?
C4A C5A' C3A 52.0(18) 4 4 ?
C5A C5A' C3A 155.6(13) 4 4 ?
C6A' C5A' C3A 91.3(7) . 4 ?
C4A C5A' C6A 157(2) 4 4 ?
C5A C5A' C6A 50.3(7) 4 4 ?
C4A' C5A' C6A 131.8(10) . 4 ?
C3A C5A' C6A 107.0(7) 4 4 ?
C6A C6A' N1A 99.4(16) 4 4 ?
C6A C6A' C5A 85.4(14) 4 4 ?
N1A C6A' C5A 164(3) 4 4 ?
C6A C6A' N1A' 114.7(12) 4 . ?
C5A C6A' N1A' 156.9(14) 4 . ?
C6A C6A' C5A' 120.0(15) 4 . ?
N1A C6A' C5A' 135.6(12) 4 . ?
N1A' C6A' C5A' 122.8(10) . . ?
C6A C6A' C2A 145(2) 4 4 ?
N1A C6A' C2A 47.7(8) 4 4 ?
C5A C6A' C2A 122.5(11) 4 4 ?
C5A' C6A' C2A 88.4(7) . 4 ?
C6A C6A' C4A 130.1(17) 4 4 ?
N1A C6A' C4A 123.9(13) 4 4 ?
C5A C6A' C4A 46.2(7) 4 4 ?
N1A' C6A' C4A 111.3(9) . 4 ?
C2A C6A' C4A 76.8(6) 4 4 ?
C7A' C7A' C7A 172(8) 4 4 ?
C7A C7A' C7A 168.1(13) 4 . ?
C7A' C7A' C3A' 126.7(12) 4 . ?
C7A C7A' C3A' 46.3(9) 4 . ?
C7A C7A' C3A' 121.8(8) . . ?
C7A C7A' C3A' 128.7(11) 4 4 ?
C3A' C7A' C3A' 82.4(10) . 4 ?
C6B N1B C2B 119.3(9) . . ?
C6B N1B Co1 130.1(8) . . ?
C2B N1B Co1 110.6(7) . . ?
C2B' C2B N1B 116.8(9) . . ?
C2B' C2B C3B 121.9(9) . . ?
N1B C2B C3B 121.3(8) . . ?
C4B C3B C2B 117.6(10) . . ?
C4B C3B C7B 126.3(10) . . ?
C2B C3B C7B 116.1(10) . . ?
C3B C4B C5B 122.8(9) . . ?
C6B C5B C4B 116.2(10) . . ?
N1B C6B C5B 122.8(10) . . ?
C7B' C7B C3B 124.0(17) . . ?
C6B' N1B' C2B' 119.3(9) . . ?
C6B' N1B' Co1 130.3(8) . . ?
C2B' N1B' Co1 110.4(7) . . ?
C2B C2B' N1B' 117.3(9) . . ?
C2B C2B' C3B' 121.5(9) . . ?
N1B' C2B' C3B' 121.2(8) . . ?
C4B' C3B' C2B' 117.8(10) . . ?
C4B' C3B' C7B' 125.4(10) . . ?
C2B' C3B' C7B' 116.9(10) . . ?
C3B' C4B' C5B' 122.7(9) . . ?
C6B' C5B' C4B' 116.1(10) . . ?
N1B' C6B' C5B' 122.9(10) . . ?
C7B C7B' C3B' 119.7(15) . . ?
C12 C11 C16 120.0 . . ?
C12 C11 O1 120.1(2) . . ?
C16 C11 O1 120.0(2) . . ?
C11 C12 C13 120.0 . . ?
C11 C12 C1 121.5(19) . . ?
C13 C12 C1 118.5(19) . . ?
C12 C13 C14 120.0 . . ?
C15 C14 C13 120.0 . . ?
C15 C14 S1 120.3(11) . . ?
C13 C14 S1 119.7(11) . . ?
C14 C15 C16 120.0 . . ?
C11 C16 C15 120.0 . . ?
C11 C16 C4 118.5(14) . 4 ?
C15 C16 C4 120.2(13) . 4 ?
O11 S1 O13 110.0(9) . . ?
O11 S1 O12 110.0(10) . . ?
O13 S1 O12 109.9(9) . . ?
O11 S1 C14 109.0(10) . . ?
O13 S1 C14 108.9(10) . . ?
O12 S1 C14 109.0(10) . . ?
C12 C1 C26 106.2(15) . . ?
C16' C11' C12' 120.0 . . ?
C16' C11' O1' 120.0(2) . . ?
C12' C11' O1' 120.0(2) . . ?
C11' C12' C13' 120.0 . . ?
C11' C12' C1' 117(3) . . ?
C13' C12' C1' 123(3) . . ?
C14' C13' C12' 120.0 . . ?
C13' C14' C15' 120.0 . . ?
C13' C14' S1' 117.7(16) . . ?
C15' C14' S1' 122.2(16) . . ?
C14' C15' C16' 120.0 . . ?
C11' C16' C15' 120.0 . . ?
C11' C16' C4' 124(3) . . ?
C15' C16' C4' 116(3) . . ?
O11' S1' O12' 110.0(9) . . ?
O11' S1' O13' 110.0(9) . . ?
O12' S1' O13' 110.0(9) . . ?
O11' S1' C14' 109.0(10) . . ?
O12' S1' C14' 108.9(10) . . ?
O13' S1' C14' 108.9(10) . . ?
C12' C1' C26 123(3) . . ?
C26 C21 O2 121.0(12) . . ?
C26 C21 C22 123.1(11) . . ?
O2 C21 C22 116.0(12) . . ?
C23 C22 C21 115.4(14) . . ?
C23 C22 C2 126.4(13) . . ?
C21 C22 C2 118.2(9) . . ?
C24 C23 C22 125.8(16) . . ?
C23 C24 C25 115.3(13) . . ?
C23 C24 S2 125.6(11) . . ?
C25 C24 S2 119.1(11) . . ?
C26 C25 C24 122.9(17) . . ?
C25 C26 C21 117.4(15) . . ?
C25 C26 C1 116(2) . . ?
C21 C26 C1 126.6(19) . . ?
C25 C26 C1' 125(2) . . ?
C21 C26 C1' 115(2) . . ?
O21 S2 O23 112.2(4) . . ?
O21 S2 O22 111.9(4) . . ?
O23 S2 O22 112.0(4) . . ?
O21 S2 C24 106.8(5) . . ?
O23 S2 C24 106.7(5) . . ?
O22 S2 C24 106.7(4) . . ?
C22 C2 C36 113.6(12) . . ?
C32 C31 O3 122.8(13) . . ?
C32 C31 C36 122.0(11) . . ?
O3 C31 C36 115.2(11) . . ?
C31 C32 C33 118.4(14) . . ?
C31 C32 C3 121.1(10) . . ?
C33 C32 C3 120.4(12) . . ?
C34 C33 C32 121.7(15) . . ?
C35 C34 C33 119.2(13) . . ?
C35 C34 S3 119.0(10) . . ?
C33 C34 S3 121.8(10) . . ?
C34 C35 C36 120.5(15) . . ?
C35 C36 C31 118.2(13) . . ?
C35 C36 C2 121.9(13) . . ?
C31 C36 C2 119.9(10) . . ?
O31 S3 O33 112.8(4) . . ?
O31 S3 O32 112.6(4) . . ?
O33 S3 O32 112.4(4) . . ?
O31 S3 C34 106.3(4) . . ?
O33 S3 C34 106.1(4) . . ?
O32 S3 C34 106.0(4) . . ?
C32 C3 C46 110.9(11) . . ?
C42 C41 O4 120.1(14) . . ?
C42 C41 C46 123.7(12) . . ?
O4 C41 C46 116.2(13) . . ?
C41 C42 C43 120.9(19) . . ?
C41 C42 C4' 108(3) . 4 ?
C43 C42 C4' 131(3) . 4 ?
C41 C42 C4 124(2) . . ?
C43 C42 C4 115(2) . . ?
C44 C43 C42 117.8(19) . . ?
C45 C44 C43 122.7(15) . . ?
C45 C44 S4 119.5(12) . . ?
C43 C44 S4 117.8(12) . . ?
C44 C45 C46 120.0(16) . . ?
C41 C46 C45 114.9(15) . . ?
C41 C46 C3 126.5(11) . . ?
C45 C46 C3 117.9(13) . . ?
O43 S4 O41' 79.0(9) . . ?
O43 S4 O42' 140.3(10) . . ?
O41' S4 O42' 112.9(5) . . ?
O43 S4 O42 113.0(5) . . ?
O41' S4 O42 140.2(10) . . ?
O41' S4 O43' 112.7(5) . . ?
O42' S4 O43' 112.4(5) . . ?
O42 S4 O43' 79.6(9) . . ?
O43 S4 O41 112.7(5) . . ?
O42' S4 O41 79.4(9) . . ?
O42 S4 O41 112.2(5) . . ?
O43' S4 O41 141.0(10) . . ?
O43 S4 C44 106.4(6) . . ?
O41' S4 C44 106.2(6) . . ?
O42' S4 C44 106.0(5) . . ?
O42 S4 C44 106.0(5) . . ?
O43' S4 C44 105.9(5) . . ?
O41 S4 C44 105.9(6) . . ?
C42 C4 C16 118(3) . 4 ?
C42 C4' C16' 109(3) 4 . ?

_diffrn_measured_fraction_theta_max 0.968
_diffrn_reflns_theta_full        24.00
_diffrn_measured_fraction_theta_full 0.968
_refine_diff_density_max         1.945
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.152