# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_coden_Cambridge         0182

# 1. SUBMISSION DETAILS

_publ_contact_author_name        'Dr. 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 Chemical Communications. 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.
;
_journal_year                    ?
_journal_volume                  ?
_journal_issue                   ?
_journal_page_first              ?
_journal_page_last               ?

# 3. TITLE AND AUTHOR LIST

_publ_section_title              
;
Inclusion of Co(III) Sepulchrate Cations within the cavity of
p-sulfonatocalix[4]arene: the effect of lanthanide(III) ions on the
interplay of binary complex motifs
;

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
;

# 4. TEXT

_publ_section_synopsis           
;
?
;

_publ_section_abstract           
;
?
;

_publ_section_comment            
;
?
;

_publ_section_exptl_prep         
;
?
;

_publ_section_acknowledgements   
;
?
;

_publ_section_references         
;
?
;

# 5. CHEMICAL DATA

_publ_section_figure_captions    
;
?
;

# 6. CRYSTALLOGRAPHY

data_cs1292
_database_code_depnum_ccdc_archive 'CCDC 288502'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H57.50 Co N6 O20.75 Pr0.17 S4'
_chemical_formula_weight         1189.12

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'
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'
Pr Pr -0.2180 2.8214 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Tetragonal
_symmetry_space_group_name_H-M   I4(1)/a

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   25.47(5)
_cell_length_b                   25.471
_cell_length_c                   41.51(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     26929(68)
_cell_formula_units_Z            16
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    7743
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      23.73

_exptl_crystal_description       octahedron
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.33
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             9894
_exptl_absorpt_coefficient_mu    0.561
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7865
_exptl_absorpt_correction_T_max  0.8366
_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            64020
_diffrn_reflns_av_R_equivalents  0.1624
_diffrn_reflns_av_sigmaI/netI    0.1175
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         0.94
_diffrn_reflns_theta_max         24.65
_reflns_number_total             10610
_reflns_number_gt                5316
_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^)+(0.2500P)^2^+250.0000P] 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    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10610
_refine_ls_number_parameters     553
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.2596
_refine_ls_R_factor_gt           0.1695
_refine_ls_wR_factor_ref         0.4608
_refine_ls_wR_factor_gt          0.3882
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.005
_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
Co1 Co 0.28510(9) 0.54152(12) 0.06049(5) 0.0822(8) Uani 1 1 d . . .
O1A O 0.3610(7) 0.4666(8) -0.0279(5) 0.141(6) Uiso 1 1 d . . .
H1AA H 0.3408 0.4453 -0.0371 0.211 Uiso 1 1 calc R . .
C1A C 0.3341(8) 0.4896(8) 0.0003(5) 0.094(5) Uiso 1 1 d . . .
N1A N 0.2726(10) 0.4635(11) 0.0483(6) 0.074(5) Uiso 0.50 1 d P A 1
H1AN H 0.2820 0.4431 0.0660 0.088 Uiso 0.50 1 calc PR A 1
N2A N 0.2063(9) 0.5412(9) 0.0699(6) 0.066(4) Uiso 0.50 1 d P A 1
H2AN H 0.1900 0.5549 0.0517 0.079 Uiso 0.50 1 calc PR A 1
N3A N 0.2750(10) 0.5626(10) 0.0149(6) 0.072(5) Uiso 0.50 1 d P A 1
H3AN H 0.2391 0.5622 0.0107 0.086 Uiso 0.50 1 calc PR A 1
N4A N 0.2900(12) 0.6166(11) 0.0724(7) 0.082(5) Uiso 0.50 1 d P A 1
H4AN H 0.3257 0.6237 0.0741 0.098 Uiso 0.50 1 calc PR A 1
N5A N 0.3629(12) 0.5323(13) 0.0541(7) 0.085(6) Uiso 0.50 1 d P A 1
H5AN H 0.3768 0.5660 0.0549 0.102 Uiso 0.50 1 calc PR A 1
N6A N 0.3008(10) 0.5178(11) 0.1061(7) 0.077(5) Uiso 0.50 1 d P A 1
H6AN H 0.2953 0.4818 0.1075 0.093 Uiso 0.50 1 calc PR A 1
C2A C 0.3027(18) 0.4427(17) 0.0191(11) 0.106(9) Uiso 0.50 1 d P A 1
H2AA H 0.2777 0.4259 0.0040 0.127 Uiso 0.50 1 calc PR A 1
H2AB H 0.3281 0.4157 0.0262 0.127 Uiso 0.50 1 calc PR A 1
C3A C 0.2158(8) 0.4565(8) 0.0430(5) 0.090(5) Uiso 0.50 1 d P A 1
H3AA H 0.2064 0.4188 0.0427 0.108 Uiso 0.50 1 calc PR A 1
H3AB H 0.2049 0.4726 0.0223 0.108 Uiso 0.50 1 calc PR A 1
C4A C 0.1888(7) 0.4853(7) 0.0725(4) 0.078(4) Uiso 0.50 1 d P A 1
H4AA H 0.1501 0.4828 0.0710 0.094 Uiso 0.50 1 calc PR A 1
H4AB H 0.2004 0.4697 0.0931 0.094 Uiso 0.50 1 calc PR A 1
C5A C 0.1899(15) 0.5762(16) 0.0981(9) 0.088(7) Uiso 0.50 1 d P A 1
H5AA H 0.1635 0.5572 0.1112 0.106 Uiso 0.50 1 calc PR A 1
H5AB H 0.1728 0.6081 0.0894 0.106 Uiso 0.50 1 calc PR A 1
C6A C 0.3018(18) 0.5282(18) -0.0105(11) 0.105(9) Uiso 0.50 1 d P A 1
H6AA H 0.2740 0.5118 -0.0239 0.126 Uiso 0.50 1 calc PR A 1
H6AB H 0.3224 0.5515 -0.0249 0.126 Uiso 0.50 1 calc PR A 1
C7A C 0.2944(8) 0.6240(8) 0.0145(5) 0.096(5) Uiso 0.50 1 d P A 1
H7AA H 0.3332 0.6260 0.0151 0.116 Uiso 0.50 1 calc PR A 1
H7AB H 0.2817 0.6419 -0.0051 0.116 Uiso 0.50 1 calc PR A 1
C8A C 0.2709(9) 0.6494(9) 0.0446(5) 0.101(6) Uiso 0.50 1 d P A 1
H8AA H 0.2830 0.6862 0.0467 0.121 Uiso 0.50 1 calc PR A 1
H8AB H 0.2320 0.6492 0.0435 0.121 Uiso 0.50 1 calc PR A 1
C9A C 0.2672(15) 0.6324(15) 0.1029(9) 0.087(7) Uiso 0.50 1 d P A 1
H9AA H 0.2447 0.6634 0.0990 0.104 Uiso 0.50 1 calc PR A 1
H9AB H 0.2961 0.6438 0.1173 0.104 Uiso 0.50 1 calc PR A 1
C10A C 0.3783(15) 0.5121(16) 0.0234(9) 0.085(7) Uiso 0.50 1 d P A 1
H10A H 0.4041 0.4837 0.0272 0.101 Uiso 0.50 1 calc PR A 1
H10B H 0.3968 0.5404 0.0117 0.101 Uiso 0.50 1 calc PR A 1
C11A C 0.3869(9) 0.5044(9) 0.0814(6) 0.108(6) Uiso 0.50 1 d P A 1
H11A H 0.4254 0.5093 0.0816 0.129 Uiso 0.50 1 calc PR A 1
H11B H 0.3789 0.4663 0.0804 0.129 Uiso 0.50 1 calc PR A 1
C12A C 0.3620(9) 0.5293(9) 0.1103(6) 0.106(6) Uiso 0.50 1 d P A 1
H12A H 0.3689 0.5675 0.1107 0.128 Uiso 0.50 1 calc PR A 1
H12B H 0.3755 0.5134 0.1304 0.128 Uiso 0.50 1 calc PR A 1
C13A C 0.2657(14) 0.5463(14) 0.1329(9) 0.082(6) Uiso 0.50 1 d P A 1
H13B H 0.2405 0.5206 0.1418 0.098 Uiso 0.50 1 calc PR A 1
H13C H 0.2888 0.5580 0.1507 0.098 Uiso 0.50 1 calc PR A 1
N1B N 0.2445(11) 0.5035(11) 0.0239(6) 0.074(5) Uiso 0.50 1 d P A 2
H1BN H 0.2176 0.5264 0.0182 0.088 Uiso 0.50 1 calc PR A 2
N2B N 0.2454(10) 0.5060(10) 0.0915(6) 0.066(4) Uiso 0.50 1 d P A 2
H2BN H 0.2641 0.4764 0.0978 0.079 Uiso 0.50 1 calc PR A 2
N3B N 0.3251(10) 0.5889(10) 0.0256(6) 0.072(5) Uiso 0.50 1 d P A 2
H3BN H 0.3514 0.6066 0.0368 0.086 Uiso 0.50 1 calc PR A 2
N4B N 0.2345(12) 0.6070(11) 0.0612(7) 0.082(5) Uiso 0.50 1 d P A 2
H4BN H 0.2066 0.6000 0.0473 0.098 Uiso 0.50 1 calc PR A 2
N5B N 0.3416(12) 0.4901(12) 0.0586(7) 0.085(6) Uiso 0.50 1 d P A 2
H5BN H 0.3271 0.4601 0.0677 0.102 Uiso 0.50 1 calc PR A 2
N6B N 0.3272(11) 0.5764(11) 0.0958(6) 0.077(5) Uiso 0.50 1 d P A 2
H6BN H 0.3494 0.6012 0.0866 0.093 Uiso 0.50 1 calc PR A 2
C2B C 0.2717(17) 0.4901(19) -0.0077(10) 0.106(9) Uiso 0.50 1 d P A 2
H2BA H 0.2637 0.5167 -0.0243 0.127 Uiso 0.50 1 calc PR A 2
H2BB H 0.2602 0.4553 -0.0156 0.127 Uiso 0.50 1 calc PR A 2
C3B C 0.2158(8) 0.4565(8) 0.0430(5) 0.090(5) Uiso 0.50 1 d P A 2
H3BA H 0.1893 0.4390 0.0292 0.108 Uiso 0.50 1 calc PR A 2
H3BB H 0.2415 0.4301 0.0505 0.108 Uiso 0.50 1 calc PR A 2
C4B C 0.1888(7) 0.4853(7) 0.0725(4) 0.078(4) Uiso 0.50 1 d P A 2
H4BA H 0.1681 0.4610 0.0860 0.094 Uiso 0.50 1 calc PR A 2
H4BB H 0.1666 0.5151 0.0655 0.094 Uiso 0.50 1 calc PR A 2
C5B C 0.2250(15) 0.5303(15) 0.1195(9) 0.088(7) Uiso 0.50 1 d P A 2
H5BA H 0.2412 0.5140 0.1388 0.106 Uiso 0.50 1 calc PR A 2
H5BB H 0.1867 0.5239 0.1206 0.106 Uiso 0.50 1 calc PR A 2
C6B C 0.3545(17) 0.5556(17) -0.0024(11) 0.105(9) Uiso 0.50 1 d P A 2
H6BA H 0.3930 0.5580 0.0004 0.126 Uiso 0.50 1 calc PR A 2
H6BB H 0.3454 0.5700 -0.0238 0.126 Uiso 0.50 1 calc PR A 2
C7B C 0.2944(8) 0.6240(8) 0.0145(5) 0.096(5) Uiso 0.50 1 d P A 2
H7BA H 0.2666 0.6081 0.0010 0.116 Uiso 0.50 1 calc PR A 2
H7BB H 0.3139 0.6500 0.0016 0.116 Uiso 0.50 1 calc PR A 2
C8B C 0.2709(9) 0.6494(9) 0.0446(5) 0.101(6) Uiso 0.50 1 d P A 2
H8BA H 0.2500 0.6807 0.0385 0.121 Uiso 0.50 1 calc PR A 2
H8BB H 0.2991 0.6605 0.0595 0.121 Uiso 0.50 1 calc PR A 2
C9B C 0.2118(15) 0.6184(15) 0.0945(9) 0.087(7) Uiso 0.50 1 d P A 2
H9BA H 0.2138 0.6567 0.0983 0.104 Uiso 0.50 1 calc PR A 2
H9BB H 0.1742 0.6086 0.0944 0.104 Uiso 0.50 1 calc PR A 2
C10B C 0.3636(14) 0.4705(16) 0.0244(9) 0.085(7) Uiso 0.50 1 d P A 2
H10C H 0.4003 0.4824 0.0217 0.101 Uiso 0.50 1 calc PR A 2
H10D H 0.3632 0.4317 0.0236 0.101 Uiso 0.50 1 calc PR A 2
C11B C 0.3869(9) 0.5044(9) 0.0814(6) 0.108(6) Uiso 0.50 1 d P A 2
H11C H 0.4066 0.4725 0.0877 0.129 Uiso 0.50 1 calc PR A 2
H11D H 0.4113 0.5292 0.0708 0.129 Uiso 0.50 1 calc PR A 2
C12B C 0.3620(9) 0.5293(9) 0.1103(6) 0.106(6) Uiso 0.50 1 d P A 2
H12C H 0.3890 0.5429 0.1252 0.128 Uiso 0.50 1 calc PR A 2
H12D H 0.3396 0.5037 0.1219 0.128 Uiso 0.50 1 calc PR A 2
C13B C 0.2947(14) 0.6039(14) 0.1261(9) 0.082(6) Uiso 0.50 1 d P A 2
H13D H 0.3061 0.5885 0.1469 0.098 Uiso 0.50 1 calc PR A 2
H13E H 0.3014 0.6422 0.1267 0.098 Uiso 0.50 1 calc PR A 2
C14A C 0.2358(7) 0.5931(7) 0.1204(4) 0.080(4) Uiso 1 1 d . . .
O2A O 0.2131(5) 0.6198(5) 0.1486(3) 0.096(4) Uiso 1 1 d . A .
H2AC H 0.1914 0.5998 0.1576 0.144 Uiso 1 1 calc R . .
O1 O 0.0884(4) 0.2843(4) 0.0891(2) 0.068(3) Uani 1 1 d . . .
H1 H 0.0666 0.3088 0.0874 0.102 Uiso 1 1 calc R . .
C11 C 0.1380(6) 0.3050(6) 0.0961(3) 0.060(3) Uani 1 1 d . . .
C12 C 0.1425(6) 0.3385(5) 0.1228(3) 0.055(3) Uani 1 1 d . . .
C13 C 0.1913(7) 0.3591(6) 0.1305(3) 0.069(4) Uani 1 1 d . . .
H13A H 0.1947 0.3814 0.1487 0.082 Uiso 1 1 calc R . .
C14 C 0.2367(6) 0.3472(6) 0.1115(4) 0.068(4) Uani 1 1 d . . .
C15 C 0.2307(6) 0.3130(6) 0.0847(3) 0.064(4) Uani 1 1 d . . .
H15A H 0.2606 0.3036 0.0723 0.077 Uiso 1 1 calc R . .
C16 C 0.1823(6) 0.2934(5) 0.0766(3) 0.057(3) Uani 1 1 d . . .
S1 S 0.29857(18) 0.3752(2) 0.12118(11) 0.0831(13) Uani 1 1 d . . .
O11 O 0.2884(5) 0.4203(5) 0.1410(4) 0.105(4) Uani 1 1 d . . .
O12 O 0.3300(5) 0.3354(6) 0.1373(3) 0.095(4) Uani 1 1 d . . .
O13 O 0.3230(5) 0.3900(7) 0.0900(3) 0.113(5) Uani 1 1 d . . .
C1 C 0.0952(6) 0.3557(5) 0.1424(3) 0.058(3) Uani 1 1 d . . .
H1A H 0.1046 0.3553 0.1655 0.069 Uiso 1 1 calc R . .
H1B H 0.0665 0.3300 0.1391 0.069 Uiso 1 1 calc R . .
O2 O 0.0288(4) 0.3755(4) 0.0863(2) 0.069(3) Uani 1 1 d . . .
H2 H 0.0288 0.3843 0.0668 0.104 Uiso 1 1 calc R . .
C21 C 0.0443(5) 0.4177(6) 0.1050(3) 0.055(3) Uani 1 1 d . . .
C22 C 0.0281(5) 0.4689(6) 0.0954(4) 0.064(4) Uani 1 1 d . . .
C23 C 0.0415(5) 0.5114(6) 0.1145(3) 0.056(3) Uani 1 1 d . . .
H23A H 0.0301 0.5453 0.1080 0.067 Uiso 1 1 calc R . .
C24 C 0.0716(6) 0.5071(6) 0.1434(3) 0.063(4) Uani 1 1 d . . .
C25 C 0.0900(5) 0.4534(6) 0.1521(3) 0.058(3) Uani 1 1 d . . .
H25A H 0.1119 0.4485 0.1704 0.070 Uiso 1 1 calc R . .
C26 C 0.0752(5) 0.4103(6) 0.1335(3) 0.055(3) Uani 1 1 d . . .
S2 S 0.08499(17) 0.55935(17) 0.16863(10) 0.0727(11) Uani 1 1 d . . .
O21 O 0.0755(7) 0.6062(5) 0.1497(3) 0.107(4) Uani 1 1 d . . .
O22 O 0.0514(6) 0.5531(6) 0.1978(3) 0.109(4) Uani 1 1 d . . .
O23 O 0.1412(5) 0.5553(5) 0.1789(3) 0.095(4) Uani 1 1 d . . .
C2 C -0.0026(6) 0.4760(7) 0.0629(3) 0.070(4) Uani 1 1 d . B .
H2A H -0.0269 0.4462 0.0599 0.084 Uiso 1 1 calc R . .
H2B H -0.0237 0.5087 0.0639 0.084 Uiso 1 1 calc R . .
O3 O 0.0176(5) 0.3888(5) 0.0181(3) 0.093(4) Uani 1 1 d . . .
H3 H 0.0395 0.3642 0.0190 0.139 Uiso 1 1 calc R . .
C31 C 0.0437(6) 0.4358(7) 0.0147(3) 0.066(4) Uani 1 1 d . B .
C32 C 0.0835(6) 0.4365(7) -0.0113(3) 0.073(5) Uani 1 1 d . . .
C33 C 0.1089(6) 0.4850(9) -0.0175(4) 0.087(6) Uani 1 1 d . B .
H33A H 0.1325 0.4877 -0.0352 0.104 Uiso 1 1 calc R . .
C34 C 0.0996(6) 0.5302(7) 0.0025(4) 0.070(4) Uani 1 1 d . . .
C35 C 0.0638(5) 0.5264(6) 0.0272(3) 0.064(4) Uani 1 1 d . B .
H35A H 0.0572 0.5565 0.0401 0.077 Uiso 1 1 calc R . .
C36 C 0.0358(5) 0.4790(7) 0.0341(4) 0.067(4) Uani 1 1 d . . .
S3 S 0.13247(17) 0.5909(2) -0.00592(11) 0.0895(15) Uani 1 1 d . B .
O31 O 0.1799(6) 0.5747(7) -0.0229(4) 0.137(6) Uani 1 1 d . . .
O32 O 0.0977(5) 0.6227(5) -0.0253(3) 0.104(4) Uani 1 1 d . . .
O33 O 0.1441(7) 0.6127(6) 0.0252(4) 0.135(6) Uani 1 1 d . . .
C3 C 0.0874(12) 0.3825(13) -0.0336(7) 0.054(8) Uiso 0.50 1 d P B 1
O4 O 0.0894(10) 0.3033(10) 0.0185(6) 0.069(7) Uiso 0.50 1 d P B 1
H4 H 0.0952 0.2987 0.0382 0.104 Uiso 0.50 1 calc PR B 1
C41 C 0.1325(7) 0.3136(8) 0.0042(5) 0.047(6) Uiso 0.50 1 d PG B 1
C42 C 0.1773(7) 0.2840(9) 0.0142(5) 0.055(7) Uiso 0.50 1 d PG B 1
C43 C 0.2260(6) 0.2892(9) -0.0026(5) 0.054(7) Uiso 0.50 1 d PG B 1
C44 C 0.2299(7) 0.3241(10) -0.0295(5) 0.080(10) Uiso 0.50 1 d PGD B 1
C45 C 0.1851(8) 0.3537(9) -0.0396(4) 0.073(9) Uiso 0.50 1 d PG B 1
C46 C 0.1364(8) 0.3485(8) -0.0227(4) 0.047(6) Uiso 0.50 1 d PG B 1
S4 S 0.2889(4) 0.3260(4) -0.0520(2) 0.085(3) Uiso 0.50 1 d PD B 1
O41 O 0.3309(11) 0.3024(9) -0.0317(7) 0.121(9) Uiso 0.50 1 d PD B 1
O42 O 0.2787(12) 0.2937(9) -0.0813(6) 0.113(9) Uiso 0.50 1 d PD B 1
O43 O 0.3020(11) 0.3812(9) -0.0609(6) 0.088(8) Uiso 0.50 1 d PD B 1
C4 C 0.1708(16) 0.2485(16) 0.0452(9) 0.068(12) Uiso 0.50 1 d P B 1
C3' C 0.0985(12) 0.4013(13) -0.0334(7) 0.052(8) Uiso 0.50 1 d P B 2
O4' O 0.0940(8) 0.3213(9) 0.0222(5) 0.056(6) Uiso 0.50 1 d P B 2
H4' H 0.0999 0.3107 0.0410 0.083 Uiso 0.50 1 calc PR B 2
C41' C 0.1441(8) 0.3292(9) 0.0052(5) 0.056(8) Uiso 0.50 1 d PG B 2
C42' C 0.1872(8) 0.3002(9) 0.0155(5) 0.065(9) Uiso 0.50 1 d PG B 2
C43' C 0.2355(7) 0.3065(9) 0.0004(5) 0.067(9) Uiso 0.50 1 d PG B 2
C44' C 0.2407(6) 0.3418(9) -0.0250(5) 0.058(7) Uiso 0.50 1 d PGD B 2
C45' C 0.1976(7) 0.3708(9) -0.0352(4) 0.062(8) Uiso 0.50 1 d PG B 2
C46' C 0.1493(8) 0.3645(8) -0.0201(5) 0.051(7) Uiso 0.50 1 d PG B 2
S4' S 0.3018(3) 0.3473(4) -0.0451(2) 0.068(2) Uiso 0.50 1 d PD B 2
O41' O 0.3437(9) 0.3361(8) -0.0216(5) 0.097(7) Uiso 0.50 1 d PD B 2
O42' O 0.2998(10) 0.3078(8) -0.0711(5) 0.093(7) Uiso 0.50 1 d PD B 2
O43' O 0.3043(10) 0.4014(8) -0.0576(5) 0.084(7) Uiso 0.50 1 d PD B 2
C4' C 0.1828(12) 0.2615(13) 0.0473(7) 0.046(8) Uiso 0.50 1 d P B 2
Pr1 Pr 0.0208(2) 0.7416(3) 0.18911(15) 0.0860(17) Uiso 0.17 1 d P . .
O1W O 0.4114(6) 0.6441(6) 0.0646(3) 0.111(4) Uiso 1 1 d . . .
O2W O 0.0411(11) 0.2132(11) 0.0444(7) 0.102(7) Uiso 0.50 1 d P . .
O3W O 0.5356(17) 0.5094(17) 0.0787(10) 0.159(14) Uiso 0.50 1 d P . .
O4W O 0.0000 0.7500 0.1239(6) 0.131(7) Uiso 1 2 d S . .
O5W O 0.0000 0.2500 -0.0288(14) 0.155(18) Uiso 0.50 2 d SP . .

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
Co1 0.0582(12) 0.127(2) 0.0616(13) 0.0251(13) -0.0070(10) 0.0012(12)
O1 0.064(6) 0.067(6) 0.074(7) 0.004(5) -0.001(5) 0.005(5)
C11 0.071(9) 0.069(9) 0.040(7) 0.009(6) -0.008(6) 0.004(7)
C12 0.073(9) 0.054(7) 0.038(7) 0.008(6) -0.018(6) 0.014(7)
C13 0.094(12) 0.077(9) 0.035(7) 0.014(7) 0.003(7) 0.017(9)
C14 0.071(9) 0.074(10) 0.059(9) 0.017(8) -0.011(7) 0.007(8)
C15 0.075(10) 0.071(9) 0.047(8) 0.011(7) 0.008(7) 0.019(8)
C16 0.070(9) 0.057(8) 0.043(7) 0.017(6) -0.004(6) 0.019(7)
S1 0.077(3) 0.103(3) 0.069(3) 0.016(2) -0.014(2) 0.002(2)
O11 0.089(8) 0.098(9) 0.128(11) -0.010(8) -0.024(8) 0.002(7)
O12 0.076(7) 0.135(11) 0.073(7) 0.016(7) -0.021(6) 0.027(7)
O13 0.091(8) 0.162(13) 0.087(9) 0.045(8) -0.025(7) -0.041(8)
C1 0.075(9) 0.057(8) 0.042(7) 0.011(6) 0.004(6) -0.009(7)
O2 0.072(6) 0.083(7) 0.052(5) -0.005(5) -0.004(5) -0.015(5)
C21 0.048(7) 0.068(9) 0.047(7) 0.005(6) 0.003(6) -0.011(6)
C22 0.047(7) 0.079(10) 0.065(9) 0.022(8) -0.014(6) -0.001(7)
C23 0.054(7) 0.060(8) 0.054(8) 0.009(7) 0.001(6) 0.003(6)
C24 0.069(9) 0.072(9) 0.048(8) 0.010(7) 0.005(7) -0.009(7)
C25 0.060(8) 0.072(9) 0.044(7) 0.004(7) -0.009(6) 0.004(7)
C26 0.053(7) 0.073(9) 0.039(7) 0.016(6) -0.007(6) -0.004(7)
S2 0.083(3) 0.073(2) 0.062(2) 0.0007(19) -0.002(2) -0.004(2)
O21 0.152(13) 0.093(9) 0.076(8) -0.002(7) -0.024(8) 0.001(8)
O22 0.119(10) 0.127(11) 0.082(8) -0.028(8) 0.007(7) -0.002(9)
O23 0.113(10) 0.088(8) 0.084(8) 0.001(6) -0.030(7) -0.016(7)
C2 0.054(8) 0.107(12) 0.048(8) 0.010(8) -0.014(7) 0.014(8)
O3 0.072(7) 0.103(9) 0.102(9) 0.033(7) 0.012(6) 0.006(7)
C31 0.063(8) 0.085(11) 0.049(8) 0.023(8) -0.008(7) 0.005(8)
C32 0.067(9) 0.120(14) 0.033(7) 0.025(8) 0.004(6) 0.037(9)
C33 0.066(10) 0.147(18) 0.048(9) 0.049(11) -0.009(7) 0.001(11)
C34 0.066(9) 0.099(12) 0.044(8) 0.021(8) 0.002(7) 0.016(8)
C35 0.055(8) 0.085(10) 0.052(8) 0.006(7) -0.004(6) -0.005(7)
C36 0.042(7) 0.088(11) 0.070(10) 0.029(9) -0.002(7) 0.009(7)
S3 0.062(2) 0.133(4) 0.073(3) 0.044(3) -0.007(2) -0.002(2)
O31 0.081(9) 0.159(14) 0.170(14) 0.063(12) 0.033(9) -0.008(9)
O32 0.100(9) 0.117(10) 0.093(9) 0.055(8) 0.000(7) 0.026(8)
O33 0.178(16) 0.119(11) 0.106(11) 0.055(9) -0.053(11) -0.051(10)

_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
Co1 N2B 1.87(2) . ?
Co1 N5B 1.95(3) . ?
Co1 N4A 1.98(3) . ?
Co1 N3A 1.98(3) . ?
Co1 N5A 2.01(3) . ?
Co1 N6B 2.02(3) . ?
Co1 N6A 2.03(3) . ?
Co1 N2A 2.04(2) . ?
Co1 N1B 2.08(3) . ?
Co1 N1A 2.08(3) . ?
Co1 N4B 2.11(3) . ?
Co1 N3B 2.14(3) . ?
O1A C1A 1.48(3) . ?
C1A C10B 1.34(4) . ?
C1A C6A 1.36(5) . ?
C1A C10A 1.59(4) . ?
C1A C2B 1.62(5) . ?
C1A C2A 1.64(5) . ?
C1A C6B 1.76(5) . ?
N1A C3A 1.47(3) . ?
N1A C2A 1.53(5) . ?
N2A C4A 1.49(3) . ?
N2A C5A 1.53(4) . ?
N3A C6A 1.53(5) . ?
N3A C7A 1.64(3) . ?
N4A C9A 1.45(4) . ?
N4A C8A 1.51(3) . ?
N5A C10A 1.43(4) . ?
N5A C11A 1.47(4) . ?
N6A C12A 1.59(3) . ?
N6A C13A 1.60(4) . ?
C3A C4A 1.58(3) . ?
C5A C14A 1.55(4) . ?
C7A C8A 1.53(3) . ?
C9A C14A 1.47(4) . ?
C11A C12A 1.50(3) . ?
C13A C14A 1.51(4) . ?
N1B C2B 1.52(5) . ?
N2B C5B 1.42(4) . ?
N3B C6B 1.62(5) . ?
N4B C9B 1.53(4) . ?
N5B C10B 1.61(5) . ?
N6B C13B 1.66(4) . ?
C5B C14A 1.62(4) . ?
C9B C14A 1.39(4) . ?
C13B C14A 1.54(4) . ?
C14A O2A 1.47(2) . ?
O1 C11 1.398(18) . ?
C11 C12 1.407(19) . ?
C11 C16 1.42(2) . ?
C12 C13 1.39(2) . ?
C12 C1 1.52(2) . ?
C13 C14 1.43(2) . ?
C14 C15 1.42(2) . ?
C14 S1 1.776(17) . ?
C15 C16 1.37(2) . ?
C16 C4' 1.46(3) . ?
C16 C4 1.76(4) . ?
S1 O11 1.436(15) . ?
S1 O12 1.457(12) . ?
S1 O13 1.483(14) . ?
C1 C26 1.53(2) . ?
O2 C21 1.384(17) . ?
C21 C22 1.42(2) . ?
C21 C26 1.431(18) . ?
C22 C23 1.38(2) . ?
C22 C2 1.570(18) . ?
C23 C24 1.43(2) . ?
C24 C25 1.49(2) . ?
C24 S2 1.728(16) . ?
C25 C26 1.394(19) . ?
S2 O21 1.449(14) . ?
S2 O22 1.493(14) . ?
S2 O23 1.498(14) . ?
C2 C36 1.55(2) . ?
O3 C31 1.38(2) . ?
C31 C36 1.38(2) . ?
C31 C32 1.48(2) . ?
C32 C3' 1.34(3) . ?
C32 C33 1.42(3) . ?
C32 C3 1.66(4) . ?
C33 C34 1.44(3) . ?
C34 C35 1.37(2) . ?
C34 S3 1.794(18) . ?
C35 C36 1.43(2) . ?
S3 O33 1.436(17) . ?
S3 O32 1.446(12) . ?
S3 O31 1.459(16) . ?
C3 C46 1.58(3) . ?
O4 C41 1.28(3) . ?
C41 C46 1.430(11) . ?
C41 C42 1.431(11) . ?
C42 C43 1.431(11) . ?
C42 C4 1.58(4) . ?
C43 C44 1.430(11) . ?
C44 C45 1.430(11) . ?
C44 S4 1.771(13) . ?
C45 C46 1.431(11) . ?
S4 O41 1.49(2) . ?
S4 O42 1.49(2) . ?
S4 O43 1.49(2) . ?
C3' C46' 1.69(3) . ?
O4' C41' 1.47(3) . ?
C41' C42' 1.390(12) . ?
C41' C46' 1.390(11) . ?
C42' C43' 1.390(12) . ?
C42' C4' 1.65(4) . ?
C43' C44' 1.390(11) . ?
C44' C45' 1.390(11) . ?
C44' S4' 1.772(13) . ?
C45' C46' 1.390(12) . ?
S4' O41' 1.472(18) . ?
S4' O43' 1.475(18) . ?
S4' O42' 1.477(18) . ?
Pr1 Pr1 1.145(12) 6_464 ?
Pr1 O4W 2.77(3) . ?
O4W Pr1 2.77(3) 6_464 ?

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
N2B Co1 N5B 95.8(12) . . ?
N2B Co1 N4A 109.3(11) . . ?
N5B Co1 N4A 127.8(13) . . ?
N2B Co1 N3A 135.8(11) . . ?
N5B Co1 N3A 103.9(11) . . ?
N4A Co1 N3A 89.1(11) . . ?
N2B Co1 N5A 124.5(12) . . ?
N5B Co1 N5A 35.8(12) . . ?
N4A Co1 N5A 94.8(12) . . ?
N3A Co1 N5A 91.9(11) . . ?
N2B Co1 N6B 90.0(11) . . ?
N5B Co1 N6B 86.1(12) . . ?
N4A Co1 N6B 50.3(12) . . ?
N3A Co1 N6B 129.9(11) . . ?
N5A Co1 N6B 68.0(12) . . ?
N2B Co1 N6A 47.1(11) . . ?
N5B Co1 N6A 72.0(12) . . ?
N4A Co1 N6A 92.4(12) . . ?
N3A Co1 N6A 175.7(11) . . ?
N5A Co1 N6A 83.9(11) . . ?
N6B Co1 N6A 49.4(11) . . ?
N2B Co1 N2A 48.3(10) . . ?
N5B Co1 N2A 136.9(12) . . ?
N4A Co1 N2A 91.0(11) . . ?
N3A Co1 N2A 93.3(11) . . ?
N5A Co1 N2A 172.3(11) . . ?
N6B Co1 N2A 112.5(11) . . ?
N6A Co1 N2A 90.7(10) . . ?
N2B Co1 N1B 90.5(10) . . ?
N5B Co1 N1B 91.5(12) . . ?
N4A Co1 N1B 131.6(12) . . ?
N3A Co1 N1B 50.5(10) . . ?
N5A Co1 N1B 109.8(11) . . ?
N6B Co1 N1B 177.6(11) . . ?
N6A Co1 N1B 130.0(11) . . ?
N2A Co1 N1B 69.5(10) . . ?
N2B Co1 N1A 67.7(11) . . ?
N5B Co1 N1A 57.3(12) . . ?
N4A Co1 N1A 174.8(11) . . ?
N3A Co1 N1A 90.4(11) . . ?
N5A Co1 N1A 90.4(11) . . ?
N6B Co1 N1A 132.8(11) . . ?
N6A Co1 N1A 88.4(11) . . ?
N2A Co1 N1A 83.8(10) . . ?
N1B Co1 N1A 45.5(11) . . ?
N2B Co1 N4B 92.4(11) . . ?
N5B Co1 N4B 169.9(12) . . ?
N4A Co1 N4B 43.2(12) . . ?
N3A Co1 N4B 73.7(11) . . ?
N5A Co1 N4B 134.1(12) . . ?
N6B Co1 N4B 88.1(11) . . ?
N6A Co1 N4B 110.1(11) . . ?
N2A Co1 N4B 53.1(10) . . ?
N1B Co1 N4B 94.2(11) . . ?
N1A Co1 N4B 131.8(11) . . ?
N2B Co1 N3B 174.1(11) . . ?
N5B Co1 N3B 90.0(12) . . ?
N4A Co1 N3B 66.1(11) . . ?
N3A Co1 N3B 42.7(10) . . ?
N5A Co1 N3B 60.5(11) . . ?
N6B Co1 N3B 89.4(11) . . ?
N6A Co1 N3B 134.8(11) . . ?
N2A Co1 N3B 126.8(10) . . ?
N1B Co1 N3B 90.3(10) . . ?
N1A Co1 N3B 116.6(10) . . ?
N4B Co1 N3B 81.7(11) . . ?
C10B C1A C6A 148(3) . . ?
C10B C1A O1A 101(2) . . ?
C6A C1A O1A 108(2) . . ?
C10B C1A C10A 44(2) . . ?
C6A C1A C10A 112(3) . . ?
O1A C1A C10A 107(2) . . ?
C10B C1A C2B 135(3) . . ?
C6A C1A C2B 48(2) . . ?
O1A C1A C2B 107(2) . . ?
C10A C1A C2B 145(3) . . ?
C10B C1A C2A 70(3) . . ?
C6A C1A C2A 113(3) . . ?
O1A C1A C2A 108(2) . . ?
C10A C1A C2A 109(2) . . ?
C2B C1A C2A 68(3) . . ?
C10B C1A C6B 103(3) . . ?
C6A C1A C6B 58(2) . . ?
O1A C1A C6B 101(2) . . ?
C10A C1A C6B 59(2) . . ?
C2B C1A C6B 106(3) . . ?
C2A C1A C6B 151(3) . . ?
C3A N1A C2A 109(3) . . ?
C3A N1A Co1 107.7(16) . . ?
C2A N1A Co1 117(2) . . ?
C4A N2A C5A 115(2) . . ?
C4A N2A Co1 108.1(15) . . ?
C5A N2A Co1 114(2) . . ?
C6A N3A C7A 114(2) . . ?
C6A N3A Co1 117(2) . . ?
C7A N3A Co1 103.2(15) . . ?
C9A N4A C8A 113(3) . . ?
C9A N4A Co1 117(2) . . ?
C8A N4A Co1 108.9(18) . . ?
C10A N5A C11A 113(3) . . ?
C10A N5A Co1 115(2) . . ?
C11A N5A Co1 111.3(19) . . ?
C12A N6A C13A 113(2) . . ?
C12A N6A Co1 103.8(16) . . ?
C13A N6A Co1 113.8(19) . . ?
N1A C2A C1A 112(3) . . ?
N1A C3A C4A 104.6(16) . . ?
N2A C4A C3A 105.0(15) . . ?
N2A C5A C14A 114(3) . . ?
C1A C6A N3A 117(3) . . ?
C8A C7A N3A 106.2(17) . . ?
N4A C8A C7A 105.2(19) . . ?
N4A C9A C14A 117(3) . . ?
N5A C10A C1A 118(3) . . ?
N5A C11A C12A 104(2) . . ?
C11A C12A N6A 104.5(19) . . ?
C14A C13A N6A 114(3) . . ?
C2B N1B Co1 120(2) . . ?
C5B N2B Co1 124(2) . . ?
C6B N3B Co1 114(2) . . ?
C9B N4B Co1 113(2) . . ?
C10B N5B Co1 120(2) . . ?
C13B N6B Co1 118.1(19) . . ?
N1B C2B C1A 106(3) . . ?
N2B C5B C14A 113(3) . . ?
N3B C6B C1A 108(3) . . ?
C14A C9B N4B 116(3) . . ?
C1A C10B N5B 111(3) . . ?
C14A C13B N6B 107(2) . . ?
C9B C14A C9A 63(2) . . ?
C9B C14A O2A 103.2(19) . . ?
C9A C14A O2A 106.8(19) . . ?
C9B C14A C13A 149(2) . . ?
C9A C14A C13A 116(2) . . ?
O2A C14A C13A 106.8(18) . . ?
C9B C14A C5A 49(2) . . ?
C9A C14A C5A 108(2) . . ?
O2A C14A C5A 107.9(19) . . ?
C13A C14A C5A 112(2) . . ?
C9B C14A C13B 118(2) . . ?
C9A C14A C13B 55(2) . . ?
O2A C14A C13B 100.1(18) . . ?
C13A C14A C13B 66(2) . . ?
C5A C14A C13B 151(2) . . ?
C9B C14A C5B 111(2) . . ?
C9A C14A C5B 139(2) . . ?
O2A C14A C5B 114.0(18) . . ?
C13A C14A C5B 46.7(19) . . ?
C5A C14A C5B 66(2) . . ?
C13B C14A C5B 110(2) . . ?
O1 C11 C12 117.9(13) . . ?
O1 C11 C16 121.4(13) . . ?
C12 C11 C16 120.8(14) . . ?
C13 C12 C11 119.0(13) . . ?
C13 C12 C1 118.8(12) . . ?
C11 C12 C1 122.1(13) . . ?
C12 C13 C14 121.2(14) . . ?
C15 C14 C13 118.4(15) . . ?
C15 C14 S1 121.1(12) . . ?
C13 C14 S1 120.6(13) . . ?
C16 C15 C14 120.7(13) . . ?
C15 C16 C11 119.9(13) . . ?
C15 C16 C4' 113.5(17) . . ?
C11 C16 C4' 126.6(18) . . ?
C15 C16 C4 124.6(17) . . ?
C11 C16 C4 115.2(17) . . ?
C4' C16 C4 12.5(19) . . ?
O11 S1 O12 113.1(8) . . ?
O11 S1 O13 111.9(10) . . ?
O12 S1 O13 110.4(9) . . ?
O11 S1 C14 106.8(8) . . ?
O12 S1 C14 108.2(8) . . ?
O13 S1 C14 106.1(7) . . ?
C12 C1 C26 113.5(10) . . ?
O2 C21 C22 118.1(12) . . ?
O2 C21 C26 121.2(12) . . ?
C22 C21 C26 120.6(13) . . ?
C23 C22 C21 119.1(12) . . ?
C23 C22 C2 121.5(13) . . ?
C21 C22 C2 119.4(14) . . ?
C22 C23 C24 123.5(13) . . ?
C23 C24 C25 116.3(13) . . ?
C23 C24 S2 123.7(12) . . ?
C25 C24 S2 119.9(10) . . ?
C26 C25 C24 120.2(12) . . ?
C25 C26 C21 120.2(13) . . ?
C25 C26 C1 119.5(11) . . ?
C21 C26 C1 120.2(12) . . ?
O21 S2 O22 115.6(9) . . ?
O21 S2 O23 111.8(8) . . ?
O22 S2 O23 108.1(8) . . ?
O21 S2 C24 105.9(7) . . ?
O22 S2 C24 107.3(7) . . ?
O23 S2 C24 107.9(7) . . ?
C36 C2 C22 110.8(12) . . ?
O3 C31 C36 124.2(14) . . ?
O3 C31 C32 114.7(15) . . ?
C36 C31 C32 121.1(15) . . ?
C3' C32 C33 109(2) . . ?
C3' C32 C31 133(2) . . ?
C33 C32 C31 117.1(16) . . ?
C3' C32 C3 17.5(17) . . ?
C33 C32 C3 126.4(17) . . ?
C31 C32 C3 115.9(18) . . ?
C32 C33 C34 121.1(15) . . ?
C35 C34 C33 118.9(16) . . ?
C35 C34 S3 121.1(14) . . ?
C33 C34 S3 120.0(12) . . ?
C34 C35 C36 122.7(16) . . ?
C31 C36 C35 118.8(14) . . ?
C31 C36 C2 120.4(14) . . ?
C35 C36 C2 120.8(15) . . ?
O33 S3 O32 114.2(11) . . ?
O33 S3 O31 112.0(12) . . ?
O32 S3 O31 113.4(9) . . ?
O33 S3 C34 104.7(8) . . ?
O32 S3 C34 107.8(8) . . ?
O31 S3 C34 103.7(9) . . ?
C46 C3 C32 110(2) . . ?
O4 C41 C46 123.4(16) . . ?
O4 C41 C42 116.2(16) . . ?
C46 C41 C42 120.0 . . ?
C41 C42 C43 120.0 . . ?
C41 C42 C4 117.2(17) . . ?
C43 C42 C4 122.8(17) . . ?
C44 C43 C42 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 S4 119.3(12) . . ?
C45 C44 S4 120.5(12) . . ?
C44 C45 C46 120.0 . . ?
C41 C46 C45 120.0 . . ?
C41 C46 C3 120.5(16) . . ?
C45 C46 C3 119.6(16) . . ?
O41 S4 O42 111.3(9) . . ?
O41 S4 O43 111.1(9) . . ?
O42 S4 O43 111.0(9) . . ?
O41 S4 C44 107.4(15) . . ?
O42 S4 C44 105.5(16) . . ?
O43 S4 C44 110.3(15) . . ?
C42 C4 C16 102(2) . . ?
C32 C3' C46' 111(2) . . ?
C42' C41' C46' 120.0 . . ?
C42' C41' O4' 117.8(15) . . ?
C46' C41' O4' 122.2(15) . . ?
C41' C42' C43' 120.0 . . ?
C41' C42' C4' 120.5(15) . . ?
C43' C42' C4' 119.3(15) . . ?
C44' C43' C42' 120.0 . . ?
C43' C44' C45' 120.0 . . ?
C43' C44' S4' 119.4(11) . . ?
C45' C44' S4' 120.5(11) . . ?
C46' C45' C44' 120.0 . . ?
C41' C46' C45' 120.0 . . ?
C41' C46' C3' 122.3(15) . . ?
C45' C46' C3' 117.7(15) . . ?
O41' S4' O43' 112.5(8) . . ?
O41' S4' O42' 112.2(8) . . ?
O43' S4' O42' 112.2(8) . . ?
O41' S4' C44' 108.0(13) . . ?
O43' S4' C44' 106.2(14) . . ?
O42' S4' C44' 105.2(15) . . ?
C16 C4' C42' 109(2) . . ?
Pr1 Pr1 O4W 78.06(17) 6_464 . ?
Pr1 O4W Pr1 23.9(3) . 6_464 ?

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
N2B Co1 N1A C3A 65.2(17) . . . . ?
N5B Co1 N1A C3A 178(2) . . . . ?
N4A Co1 N1A C3A 10(14) . . . . ?
N3A Co1 N1A C3A -75.4(17) . . . . ?
N5A Co1 N1A C3A -167.3(18) . . . . ?
N6B Co1 N1A C3A 132.9(17) . . . . ?
N6A Co1 N1A C3A 108.8(18) . . . . ?
N2A Co1 N1A C3A 17.9(16) . . . . ?
N1B Co1 N1A C3A -49.4(17) . . . . ?
N4B Co1 N1A C3A -7(2) . . . . ?
N3B Co1 N1A C3A -110.4(17) . . . . ?
N2B Co1 N1A C2A -172(3) . . . . ?
N5B Co1 N1A C2A -59(3) . . . . ?
N4A Co1 N1A C2A 133(12) . . . . ?
N3A Co1 N1A C2A 48(3) . . . . ?
N5A Co1 N1A C2A -44(3) . . . . ?
N6B Co1 N1A C2A -104(3) . . . . ?
N6A Co1 N1A C2A -128(3) . . . . ?
N2A Co1 N1A C2A 141(3) . . . . ?
N1B Co1 N1A C2A 74(3) . . . . ?
N4B Co1 N1A C2A 116(3) . . . . ?
N3B Co1 N1A C2A 13(3) . . . . ?
N2B Co1 N2A C4A -49.2(15) . . . . ?
N5B Co1 N2A C4A -8(2) . . . . ?
N4A Co1 N2A C4A -164.4(16) . . . . ?
N3A Co1 N2A C4A 106.4(16) . . . . ?
N5A Co1 N2A C4A -26(9) . . . . ?
N6B Co1 N2A C4A -117.6(16) . . . . ?
N6A Co1 N2A C4A -72.0(16) . . . . ?
N1B Co1 N2A C4A 60.9(15) . . . . ?
N1A Co1 N2A C4A 16.3(16) . . . . ?
N4B Co1 N2A C4A 173(2) . . . . ?
N3B Co1 N2A C4A 135.1(14) . . . . ?
N2B Co1 N2A C5A 80(2) . . . . ?
N5B Co1 N2A C5A 121(2) . . . . ?
N4A Co1 N2A C5A -35(2) . . . . ?
N3A Co1 N2A C5A -124(2) . . . . ?
N5A Co1 N2A C5A 104(8) . . . . ?
N6B Co1 N2A C5A 12(2) . . . . ?
N6A Co1 N2A C5A 57(2) . . . . ?
N1B Co1 N2A C5A -170(2) . . . . ?
N1A Co1 N2A C5A 146(2) . . . . ?
N4B Co1 N2A C5A -58(2) . . . . ?
N3B Co1 N2A C5A -96(2) . . . . ?
N2B Co1 N3A C6A -101(3) . . . . ?
N5B Co1 N3A C6A 13(3) . . . . ?
N4A Co1 N3A C6A 142(3) . . . . ?
N5A Co1 N3A C6A 47(3) . . . . ?
N6B Co1 N3A C6A 109(3) . . . . ?
N6A Co1 N3A C6A 31(16) . . . . ?
N2A Co1 N3A C6A -127(2) . . . . ?
N1B Co1 N3A C6A -67(3) . . . . ?
N1A Co1 N3A C6A -44(3) . . . . ?
N4B Co1 N3A C6A -177(3) . . . . ?
N3B Co1 N3A C6A 87(3) . . . . ?
N2B Co1 N3A C7A 133.5(16) . . . . ?
N5B Co1 N3A C7A -112.7(16) . . . . ?
N4A Co1 N3A C7A 16.2(16) . . . . ?
N5A Co1 N3A C7A -78.5(16) . . . . ?
N6B Co1 N3A C7A -16(2) . . . . ?
N6A Co1 N3A C7A -95(15) . . . . ?
N2A Co1 N3A C7A 107.2(15) . . . . ?
N1B Co1 N3A C7A 167(2) . . . . ?
N1A Co1 N3A C7A -169.0(15) . . . . ?
N4B Co1 N3A C7A 57.2(15) . . . . ?
N3B Co1 N3A C7A -38.2(14) . . . . ?
N2B Co1 N4A C9A 4(3) . . . . ?
N5B Co1 N4A C9A -110(3) . . . . ?
N3A Co1 N4A C9A 143(3) . . . . ?
N5A Co1 N4A C9A -125(3) . . . . ?
N6B Co1 N4A C9A -69(3) . . . . ?
N6A Co1 N4A C9A -41(3) . . . . ?
N2A Co1 N4A C9A 50(3) . . . . ?
N1B Co1 N4A C9A 113(3) . . . . ?
N1A Co1 N4A C9A 58(14) . . . . ?
N4B Co1 N4A C9A 77(3) . . . . ?
N3B Co1 N4A C9A -179(3) . . . . ?
N2B Co1 N4A C8A -125.1(18) . . . . ?
N5B Co1 N4A C8A 120.8(19) . . . . ?
N3A Co1 N4A C8A 13.9(18) . . . . ?
N5A Co1 N4A C8A 105.7(19) . . . . ?
N6B Co1 N4A C8A 162(3) . . . . ?
N6A Co1 N4A C8A -170.2(18) . . . . ?
N2A Co1 N4A C8A -79.4(19) . . . . ?
N1B Co1 N4A C8A -16(3) . . . . ?
N1A Co1 N4A C8A -71(13) . . . . ?
N4B Co1 N4A C8A -53.0(18) . . . . ?
N3B Co1 N4A C8A 51.0(17) . . . . ?
N2B Co1 N5A C10A 118(3) . . . . ?
N5B Co1 N5A C10A 75(3) . . . . ?
N4A Co1 N5A C10A -125(3) . . . . ?
N3A Co1 N5A C10A -36(3) . . . . ?
N6B Co1 N5A C10A -169(3) . . . . ?
N6A Co1 N5A C10A 143(3) . . . . ?
N2A Co1 N5A C10A 96(9) . . . . ?
N1B Co1 N5A C10A 13(3) . . . . ?
N1A Co1 N5A C10A 55(3) . . . . ?
N4B Co1 N5A C10A -105(3) . . . . ?
N3B Co1 N5A C10A -66(3) . . . . ?
N2B Co1 N5A C11A -14(3) . . . . ?
N5B Co1 N5A C11A -56(2) . . . . ?
N4A Co1 N5A C11A 104(2) . . . . ?
N3A Co1 N5A C11A -167(2) . . . . ?
N6B Co1 N5A C11A 60(2) . . . . ?
N6A Co1 N5A C11A 12(2) . . . . ?
N2A Co1 N5A C11A -35(10) . . . . ?
N1B Co1 N5A C11A -119(2) . . . . ?
N1A Co1 N5A C11A -77(2) . . . . ?
N4B Co1 N5A C11A 124(2) . . . . ?
N3B Co1 N5A C11A 163(3) . . . . ?
N2B Co1 N6A C12A 172(2) . . . . ?
N5B Co1 N6A C12A 55.7(17) . . . . ?
N4A Co1 N6A C12A -73.5(17) . . . . ?
N3A Co1 N6A C12A 38(16) . . . . ?
N5A Co1 N6A C12A 21.0(17) . . . . ?
N6B Co1 N6A C12A -45.0(16) . . . . ?
N2A Co1 N6A C12A -164.6(17) . . . . ?
N1B Co1 N6A C12A 131.9(16) . . . . ?
N1A Co1 N6A C12A 111.7(17) . . . . ?
N4B Co1 N6A C12A -113.9(17) . . . . ?
N3B Co1 N6A C12A -16(2) . . . . ?
N2B Co1 N6A C13A -65(2) . . . . ?
N5B Co1 N6A C13A 179(2) . . . . ?
N4A Co1 N6A C13A 50(2) . . . . ?
N3A Co1 N6A C13A 161(14) . . . . ?
N5A Co1 N6A C13A 144(2) . . . . ?
N6B Co1 N6A C13A 78(2) . . . . ?
N2A Co1 N6A C13A -42(2) . . . . ?
N1B Co1 N6A C13A -105(2) . . . . ?
N1A Co1 N6A C13A -125(2) . . . . ?
N4B Co1 N6A C13A 9(2) . . . . ?
N3B Co1 N6A C13A 107(2) . . . . ?
C3A N1A C2A C1A 115(3) . . . . ?
Co1 N1A C2A C1A -7(4) . . . . ?
C10B C1A C2A N1A 86(3) . . . . ?
C6A C1A C2A N1A -59(4) . . . . ?
O1A C1A C2A N1A -179(3) . . . . ?
C10A C1A C2A N1A 65(4) . . . . ?
C2B C1A C2A N1A -77(3) . . . . ?
C6B C1A C2A N1A 5(7) . . . . ?
C2A N1A C3A C4A -173(2) . . . . ?
Co1 N1A C3A C4A -45.8(19) . . . . ?
C5A N2A C4A C3A -174(2) . . . . ?
Co1 N2A C4A C3A -44.8(17) . . . . ?
N1A C3A C4A N2A 60(2) . . . . ?
C4A N2A C5A C14A 109(3) . . . . ?
Co1 N2A C5A C14A -16(3) . . . . ?
C10B C1A C6A N3A -20(8) . . . . ?
O1A C1A C6A N3A -172(3) . . . . ?
C10A C1A C6A N3A -55(4) . . . . ?
C2B C1A C6A N3A 90(4) . . . . ?
C2A C1A C6A N3A 68(4) . . . . ?
C6B C1A C6A N3A -80(4) . . . . ?
C7A N3A C6A C1A 114(4) . . . . ?
Co1 N3A C6A C1A -6(4) . . . . ?
C6A N3A C7A C8A -171(2) . . . . ?
Co1 N3A C7A C8A -43.7(19) . . . . ?
C9A N4A C8A C7A -175(2) . . . . ?
Co1 N4A C8A C7A -42(2) . . . . ?
N3A C7A C8A N4A 56(2) . . . . ?
C8A N4A C9A C14A 119(3) . . . . ?
Co1 N4A C9A C14A -9(4) . . . . ?
C11A N5A C10A C1A 119(3) . . . . ?
Co1 N5A C10A C1A -11(4) . . . . ?
C10B C1A C10A N5A -86(4) . . . . ?
C6A C1A C10A N5A 68(4) . . . . ?
O1A C1A C10A N5A -174(3) . . . . ?
C2B C1A C10A N5A 21(6) . . . . ?
C2A C1A C10A N5A -57(4) . . . . ?
C6B C1A C10A N5A 93(4) . . . . ?
C10A N5A C11A C12A -176(3) . . . . ?
Co1 N5A C11A C12A -43(2) . . . . ?
N5A C11A C12A N6A 61(2) . . . . ?
C13A N6A C12A C11A -174(2) . . . . ?
Co1 N6A C12A C11A -50(2) . . . . ?
C12A N6A C13A C14A 106(3) . . . . ?
Co1 N6A C13A C14A -12(3) . . . . ?
N2B Co1 N1B C2B -147(3) . . . . ?
N5B Co1 N1B C2B -52(3) . . . . ?
N4A Co1 N1B C2B 96(3) . . . . ?
N3A Co1 N1B C2B 55(3) . . . . ?
N5A Co1 N1B C2B -20(3) . . . . ?
N6B Co1 N1B C2B -45(27) . . . . ?
N6A Co1 N1B C2B -119(3) . . . . ?
N2A Co1 N1B C2B 168(3) . . . . ?
N1A Co1 N1B C2B -90(3) . . . . ?
N4B Co1 N1B C2B 120(3) . . . . ?
N3B Co1 N1B C2B 38(3) . . . . ?
N5B Co1 N2B C5B 131(3) . . . . ?
N4A Co1 N2B C5B -3(3) . . . . ?
N3A Co1 N2B C5B -112(3) . . . . ?
N5A Co1 N2B C5B 108(3) . . . . ?
N6B Co1 N2B C5B 45(3) . . . . ?
N6A Co1 N2B C5B 72(3) . . . . ?
N2A Co1 N2B C5B -76(3) . . . . ?
N1B Co1 N2B C5B -138(3) . . . . ?
N1A Co1 N2B C5B -178(3) . . . . ?
N4B Co1 N2B C5B -43(3) . . . . ?
N3B Co1 N2B C5B -40(11) . . . . ?
N2B Co1 N3B C6B -151(9) . . . . ?
N5B Co1 N3B C6B 38(2) . . . . ?
N4A Co1 N3B C6B 170(3) . . . . ?
N3A Co1 N3B C6B -73(2) . . . . ?
N5A Co1 N3B C6B 59(2) . . . . ?
N6B Co1 N3B C6B 124(2) . . . . ?
N6A Co1 N3B C6B 102(2) . . . . ?
N2A Co1 N3B C6B -118(2) . . . . ?
N1B Co1 N3B C6B -54(2) . . . . ?
N1A Co1 N3B C6B -15(3) . . . . ?
N4B Co1 N3B C6B -148(2) . . . . ?
N2B Co1 N4B C9B 35(2) . . . . ?
N5B Co1 N4B C9B -110(7) . . . . ?
N4A Co1 N4B C9B -81(3) . . . . ?
N3A Co1 N4B C9B 172(3) . . . . ?
N5A Co1 N4B C9B -111(2) . . . . ?
N6B Co1 N4B C9B -55(2) . . . . ?
N6A Co1 N4B C9B -10(3) . . . . ?
N2A Co1 N4B C9B 65(2) . . . . ?
N1B Co1 N4B C9B 126(2) . . . . ?
N1A Co1 N4B C9B 97(3) . . . . ?
N3B Co1 N4B C9B -145(2) . . . . ?
N2B Co1 N5B C10B 134(3) . . . . ?
N4A Co1 N5B C10B -106(3) . . . . ?
N3A Co1 N5B C10B -6(3) . . . . ?
N5A Co1 N5B C10B -80(3) . . . . ?
N6B Co1 N5B C10B -137(3) . . . . ?
N6A Co1 N5B C10B 175(3) . . . . ?
N2A Co1 N5B C10B 104(3) . . . . ?
N1B Co1 N5B C10B 43(3) . . . . ?
N1A Co1 N5B C10B 75(3) . . . . ?
N4B Co1 N5B C10B -81(7) . . . . ?
N3B Co1 N5B C10B -47(3) . . . . ?
N2B Co1 N6B C13B -48(2) . . . . ?
N5B Co1 N6B C13B -144(2) . . . . ?
N4A Co1 N6B C13B 67(2) . . . . ?
N3A Co1 N6B C13B 111(2) . . . . ?
N5A Co1 N6B C13B -176(2) . . . . ?
N6A Co1 N6B C13B -75(2) . . . . ?
N2A Co1 N6B C13B -4(2) . . . . ?
N1B Co1 N6B C13B -151(25) . . . . ?
N1A Co1 N6B C13B -107(2) . . . . ?
N4B Co1 N6B C13B 44(2) . . . . ?
N3B Co1 N6B C13B 126(2) . . . . ?
Co1 N1B C2B C1A 22(4) . . . . ?
C10B C1A C2B N1B 43(5) . . . . ?
C6A C1A C2B N1B -92(4) . . . . ?
O1A C1A C2B N1B 169(2) . . . . ?
C10A C1A C2B N1B -26(6) . . . . ?
C2A C1A C2B N1B 66(3) . . . . ?
C6B C1A C2B N1B -84(3) . . . . ?
Co1 N2B C5B C14A 5(4) . . . . ?
Co1 N3B C6B C1A 11(3) . . . . ?
C10B C1A C6B N3B -80(3) . . . . ?
C6A C1A C6B N3B 72(3) . . . . ?
O1A C1A C6B N3B 176(2) . . . . ?
C10A C1A C6B N3B -81(3) . . . . ?
C2B C1A C6B N3B 65(3) . . . . ?
C2A C1A C6B N3B -8(7) . . . . ?
Co1 N4B C9B C14A 14(4) . . . . ?
C6A C1A C10B N5B 27(7) . . . . ?
O1A C1A C10B N5B -180(2) . . . . ?
C10A C1A C10B N5B 77(3) . . . . ?
C2B C1A C10B N5B -52(5) . . . . ?
C2A C1A C10B N5B -74(3) . . . . ?
C6B C1A C10B N5B 76(3) . . . . ?
Co1 N5B C10B C1A -7(4) . . . . ?
Co1 N6B C13B C14A 3(3) . . . . ?
N4B C9B C14A C9A 66(3) . . . . ?
N4B C9B C14A O2A 169(3) . . . . ?
N4B C9B C14A C13A -29(7) . . . . ?
N4B C9B C14A C5A -89(4) . . . . ?
N4B C9B C14A C13B 60(4) . . . . ?
N4B C9B C14A C5B -68(4) . . . . ?
N4A C9A C14A C9B -78(3) . . . . ?
N4A C9A C14A O2A -175(3) . . . . ?
N4A C9A C14A C13A 67(4) . . . . ?
N4A C9A C14A C5A -59(4) . . . . ?
N4A C9A C14A C13B 95(3) . . . . ?
N4A C9A C14A C5B 14(5) . . . . ?
N6A C13A C14A C9B 27(6) . . . . ?
N6A C13A C14A C9A -52(4) . . . . ?
N6A C13A C14A O2A -171(2) . . . . ?
N6A C13A C14A C5A 72(3) . . . . ?
N6A C13A C14A C13B -77(3) . . . . ?
N6A C13A C14A C5B 82(3) . . . . ?
N2A C5A C14A C9B 96(4) . . . . ?
N2A C5A C14A C9A 73(3) . . . . ?
N2A C5A C14A O2A -172(2) . . . . ?
N2A C5A C14A C13A -55(3) . . . . ?
N2A C5A C14A C13B 24(6) . . . . ?
N2A C5A C14A C5B -63(3) . . . . ?
N6B C13B C14A C9B -69(3) . . . . ?
N6B C13B C14A C9A -76(3) . . . . ?
N6B C13B C14A O2A -180(2) . . . . ?
N6B C13B C14A C13A 76(2) . . . . ?
N6B C13B C14A C5A -15(6) . . . . ?
N6B C13B C14A C5B 60(3) . . . . ?
N2B C5B C14A C9B 61(3) . . . . ?
N2B C5B C14A C9A -12(5) . . . . ?
N2B C5B C14A O2A 178(2) . . . . ?
N2B C5B C14A C13A -92(3) . . . . ?
N2B C5B C14A C5A 78(3) . . . . ?
N2B C5B C14A C13B -71(3) . . . . ?
O1 C11 C12 C13 179.2(11) . . . . ?
C16 C11 C12 C13 -1.8(19) . . . . ?
O1 C11 C12 C1 -4.7(18) . . . . ?
C16 C11 C12 C1 174.3(11) . . . . ?
C11 C12 C13 C14 0.7(19) . . . . ?
C1 C12 C13 C14 -175.5(12) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C12 C13 C14 S1 178.5(10) . . . . ?
C13 C14 C15 C16 2(2) . . . . ?
S1 C14 C15 C16 -177.0(10) . . . . ?
C14 C15 C16 C11 -4(2) . . . . ?
C14 C15 C16 C4' 176.6(16) . . . . ?
C14 C15 C16 C4 -176.7(18) . . . . ?
O1 C11 C16 C15 -177.8(12) . . . . ?
C12 C11 C16 C15 3.2(19) . . . . ?
O1 C11 C16 C4' 2(2) . . . . ?
C12 C11 C16 C4' -176.8(18) . . . . ?
O1 C11 C16 C4 -4(2) . . . . ?
C12 C11 C16 C4 177.1(17) . . . . ?
C15 C14 S1 O11 160.0(12) . . . . ?
C13 C14 S1 O11 -19.4(14) . . . . ?
C15 C14 S1 O12 -78.0(13) . . . . ?
C13 C14 S1 O12 102.6(13) . . . . ?
C15 C14 S1 O13 40.5(14) . . . . ?
C13 C14 S1 O13 -138.9(13) . . . . ?
C13 C12 C1 C26 77.0(15) . . . . ?
C11 C12 C1 C26 -99.1(15) . . . . ?
O2 C21 C22 C23 177.5(12) . . . . ?
C26 C21 C22 C23 -1.7(19) . . . . ?
O2 C21 C22 C2 -4.7(18) . . . . ?
C26 C21 C22 C2 176.1(12) . . . . ?
C21 C22 C23 C24 1(2) . . . . ?
C2 C22 C23 C24 -176.9(13) . . . . ?
C22 C23 C24 C25 2(2) . . . . ?
C22 C23 C24 S2 -175.8(11) . . . . ?
C23 C24 C25 C26 -3.7(19) . . . . ?
S2 C24 C25 C26 173.9(11) . . . . ?
C24 C25 C26 C21 3.0(19) . . . . ?
C24 C25 C26 C1 178.9(12) . . . . ?
O2 C21 C26 C25 -179.4(12) . . . . ?
C22 C21 C26 C25 -0.3(19) . . . . ?
O2 C21 C26 C1 4.7(18) . . . . ?
C22 C21 C26 C1 -176.2(12) . . . . ?
C12 C1 C26 C25 -98.0(15) . . . . ?
C12 C1 C26 C21 77.8(16) . . . . ?
C23 C24 S2 O21 -18.0(15) . . . . ?
C25 C24 S2 O21 164.5(12) . . . . ?
C23 C24 S2 O22 105.9(13) . . . . ?
C25 C24 S2 O22 -71.5(13) . . . . ?
C23 C24 S2 O23 -137.8(12) . . . . ?
C25 C24 S2 O23 44.7(13) . . . . ?
C23 C22 C2 C36 94.5(17) . . . . ?
C21 C22 C2 C36 -83.2(17) . . . . ?
O3 C31 C32 C3' 3(3) . . . . ?
C36 C31 C32 C3' -179(2) . . . . ?
O3 C31 C32 C33 175.5(12) . . . . ?
C36 C31 C32 C33 -6.6(19) . . . . ?
O3 C31 C32 C3 4.0(19) . . . . ?
C36 C31 C32 C3 -178.1(15) . . . . ?
C3' C32 C33 C34 179.5(17) . . . . ?
C31 C32 C33 C34 5(2) . . . . ?
C3 C32 C33 C34 175.9(17) . . . . ?
C32 C33 C34 C35 -3(2) . . . . ?
C32 C33 C34 S3 179.9(10) . . . . ?
C33 C34 C35 C36 1(2) . . . . ?
S3 C34 C35 C36 178.4(11) . . . . ?
O3 C31 C36 C35 -177.2(12) . . . . ?
C32 C31 C36 C35 5(2) . . . . ?
O3 C31 C36 C2 3(2) . . . . ?
C32 C31 C36 C2 -174.9(11) . . . . ?
C34 C35 C36 C31 -2(2) . . . . ?
C34 C35 C36 C2 177.6(12) . . . . ?
C22 C2 C36 C31 101.3(16) . . . . ?
C22 C2 C36 C35 -78.7(17) . . . . ?
C35 C34 S3 O33 39.9(15) . . . . ?
C33 C34 S3 O33 -142.9(14) . . . . ?
C35 C34 S3 O32 -82.1(14) . . . . ?
C33 C34 S3 O32 95.1(13) . . . . ?
C35 C34 S3 O31 157.4(13) . . . . ?
C33 C34 S3 O31 -25.4(15) . . . . ?
C3' C32 C3 C46 76(6) . . . . ?
C33 C32 C3 C46 87(2) . . . . ?
C31 C32 C3 C46 -102(2) . . . . ?
O4 C41 C42 C43 174(2) . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
O4 C41 C42 C4 -9(3) . . . . ?
C46 C41 C42 C4 177(2) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C4 C42 C43 C44 -177(3) . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C42 C43 C44 S4 -174.8(19) . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
S4 C44 C45 C46 174.8(19) . . . . ?
O4 C41 C46 C45 -174(3) . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
O4 C41 C46 C3 8(3) . . . . ?
C42 C41 C46 C3 -178(2) . . . . ?
C44 C45 C46 C41 -0.1 . . . . ?
C44 C45 C46 C3 178(2) . . . . ?
C32 C3 C46 C41 83(2) . . . . ?
C32 C3 C46 C45 -95(2) . . . . ?
C43 C44 S4 O41 -18.5(17) . . . . ?
C45 C44 S4 O41 166.7(13) . . . . ?
C43 C44 S4 O42 100.3(15) . . . . ?
C45 C44 S4 O42 -74.5(16) . . . . ?
C43 C44 S4 O43 -139.8(14) . . . . ?
C45 C44 S4 O43 45.4(17) . . . . ?
C41 C42 C4 C16 -84(2) . . . . ?
C43 C42 C4 C16 93(2) . . . . ?
C15 C16 C4 C42 -74(2) . . . . ?
C11 C16 C4 C42 112(2) . . . . ?
C4' C16 C4 C42 -44(9) . . . . ?
C33 C32 C3' C46' 95(2) . . . . ?
C31 C32 C3' C46' -92(3) . . . . ?
C3 C32 C3' C46' -95(7) . . . . ?
C46' C41' C42' C43' 0.0 . . . . ?
O4' C41' C42' C43' -180(2) . . . . ?
C46' C41' C42' C4' 175(2) . . . . ?
O4' C41' C42' C4' -4(2) . . . . ?
C41' C42' C43' C44' 0.0 . . . . ?
C4' C42' C43' C44' -175(2) . . . . ?
C42' C43' C44' C45' 0.0 . . . . ?
C42' C43' C44' S4' -177.3(18) . . . . ?
C43' C44' C45' C46' 0.1 . . . . ?
S4' C44' C45' C46' 177.3(18) . . . . ?
C42' C41' C46' C45' 0.0 . . . . ?
O4' C41' C46' C45' 180(2) . . . . ?
C42' C41' C46' C3' -179(2) . . . . ?
O4' C41' C46' C3' 0(3) . . . . ?
C44' C45' C46' C41' -0.1 . . . . ?
C44' C45' C46' C3' 179(2) . . . . ?
C32 C3' C46' C41' 67(3) . . . . ?
C32 C3' C46' C45' -112(2) . . . . ?
C43' C44' S4' O41' -31.2(16) . . . . ?
C45' C44' S4' O41' 151.5(13) . . . . ?
C43' C44' S4' O43' -152.1(13) . . . . ?
C45' C44' S4' O43' 30.6(17) . . . . ?
C43' C44' S4' O42' 88.8(14) . . . . ?
C45' C44' S4' O42' -88.5(15) . . . . ?
C15 C16 C4' C42' -76(2) . . . . ?
C11 C16 C4' C42' 104(2) . . . . ?
C4 C16 C4' C42' 131(10) . . . . ?
C41' C42' C4' C16 -74(3) . . . . ?
C43' C42' C4' C16 101(2) . . . . ?

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
N1A H1AN O13 0.93 1.98 2.85(3) 156.2 .
N2A H2AN O33 0.93 2.18 3.05(3) 154.7 .
N3A H3AN O31 0.93 2.08 2.90(3) 146.7 .
N4A H4AN O1W 0.93 2.28 3.19(3) 165.3 .
N5A H5AN O1W 0.93 2.21 3.13(4) 171.5 .
N6A H6AN O11 0.93 2.10 2.89(3) 142.1 .
N6A H6AN O13 0.93 2.55 3.37(3) 147.8 .
N1B H1BN O31 0.93 2.31 3.13(3) 145.7 .
N2B H2BN O11 0.93 2.38 3.19(3) 146.6 .
N3B H3BN O1W 0.93 2.14 3.07(3) 176.6 .
N4B H4BN O33 0.93 1.87 2.75(3) 157.2 .
N5B H5BN O13 0.93 2.01 2.90(3) 159.5 .
N6B H6BN O1W 0.93 2.13 3.04(3) 167.6 .
O1 H1 O2 0.84 1.95 2.779(15) 167.5 .
O2 H2 O3 0.84 2.05 2.866(16) 165.4 .
O3 H3 O4' 0.84 1.77 2.60(2) 169.8 .
O3 H3 O4 0.84 2.00 2.84(3) 176.0 .
O4 H4 O1 0.84 2.15 2.97(3) 165.3 .
O4' H4' O1 0.84 2.13 2.94(2) 161.8 .
O1A H1AA O43 0.84 2.15 2.98(3) 169.2 .
O1A H1AA O43' 0.84 1.69 2.53(3) 175.4 .
O2A H2AC O23 0.84 1.92 2.762(19) 178.9 .

_diffrn_measured_fraction_theta_max 0.930
_diffrn_reflns_theta_full        24.65
_diffrn_measured_fraction_theta_full 0.930
_refine_diff_density_max         2.415
_refine_diff_density_min         -0.748
_refine_diff_density_rms         0.186