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

data_boeh40
_database_code_depnum_ccdc_archive 'CCDC 294263'

_audit_creation_method SHELXL-97
_chemical_name_systematic
;

;
_chemical_name_common ?
_chemical_melting_point ?
_chemical_formula_moiety ?
_chemical_formula_sum 'C100 H106 N4 O23 P4 S4'
_chemical_formula_weight 1984.01

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting Tetragonal
_symmetry_space_group_name_H-M 'P 4/n'

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

_cell_length_a 22.1760(13)
_cell_length_b 22.1760(13)
_cell_length_c 21.437(2)
_cell_angle_alpha 90.00
_cell_angle_beta 90.00
_cell_angle_gamma 90.00
_cell_volume 10542.2(13)
_cell_formula_units_Z 4
_cell_measurement_temperature 173(2)
_cell_measurement_reflns_used 13864
_cell_measurement_theta_min 2.1
_cell_measurement_theta_max 21.4

_exptl_crystal_description plate
_exptl_crystal_colour colourless
_exptl_crystal_size_max 0.31
_exptl_crystal_size_mid 0.22
_exptl_crystal_size_min 0.08
_exptl_crystal_density_meas ?
_exptl_crystal_density_diffrn 1.250
_exptl_crystal_density_method 'not measured'
_exptl_crystal_F_000 4168
_exptl_absorpt_coefficient_mu 0.220
_exptl_absorpt_correction_type multi-scan
_exptl_absorpt_correction_T_min 0.9348
_exptl_absorpt_correction_T_max 0.9826
_exptl_absorpt_process_details 'MULABS (Spek, 2003; Blessing, 1995)'

_exptl_special_details
;
;

_diffrn_ambient_temperature 173(2)
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_type MoK\a
_diffrn_radiation_source 'fine-focus sealed tube'
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device_type 'STOE IPDS II two-circle-diffractometer'
_diffrn_measurement_method \w
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number 0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 0
_diffrn_standards_decay_% 0
_diffrn_reflns_number 68686
_diffrn_reflns_av_R_equivalents 0.1488
_diffrn_reflns_av_sigmaI/netI 0.1925
_diffrn_reflns_limit_h_min -26
_diffrn_reflns_limit_h_max 26
_diffrn_reflns_limit_k_min -24
_diffrn_reflns_limit_k_max 26
_diffrn_reflns_limit_l_min -25
_diffrn_reflns_limit_l_max 25
_diffrn_reflns_theta_min 2.07
_diffrn_reflns_theta_max 24.97
_reflns_number_total 9150
_reflns_number_gt 3482
_reflns_threshold_expression I>2\s(I)

_computing_data_collection 'X-Area (Stoe & Cie, 2001)'
_computing_cell_refinement 'X-Area (Stoe & Cie, 2001)'
_computing_data_reduction 'X-Area (Stoe & Cie, 2001)'
_computing_structure_solution 'SHELXS97 (Sheldrick, 1990) '
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997) '
_computing_molecular_graphics 'XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material SHELXL97

_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^)+(0.1340P)^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 9150
_refine_ls_number_parameters 610
_refine_ls_number_restraints 12
_refine_ls_R_factor_all 0.2274
_refine_ls_R_factor_gt 0.0991
_refine_ls_wR_factor_ref 0.2924
_refine_ls_wR_factor_gt 0.2268
_refine_ls_goodness_of_fit_ref 0.929
_refine_ls_restrained_S_all 0.930
_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
S1 S 0.85500(9) 0.60835(9) 0.51927(10) 0.0503(5) Uani 1 1 d . . .
C11 C 0.7825(3) 0.5995(4) 0.5551(4) 0.0474(19) Uani 1 1 d . . .
C12 C 0.7315(4) 0.6277(4) 0.5285(4) 0.0484(19) Uani 1 1 d . . .
O12 O 0.7364(2) 0.6644(2) 0.4785(2) 0.0517(13) Uani 1 1 d . . .
H12 H 0.7728 0.6672 0.4680 0.078 Uiso 1 1 calc R . .
C13 C 0.6746(3) 0.6160(3) 0.5547(4) 0.0462(19) Uani 1 1 d . . .
C14 C 0.6706(4) 0.5764(4) 0.6053(4) 0.060(2) Uani 1 1 d . . .
H14 H 0.6322 0.5684 0.6230 0.072 Uiso 1 1 calc R . .
C15 C 0.7213(4) 0.5483(4) 0.6305(5) 0.065(3) Uani 1 1 d . . .
C16 C 0.7770(4) 0.5608(4) 0.6049(4) 0.058(2) Uani 1 1 d . . .
H16 H 0.8121 0.5424 0.6219 0.070 Uiso 1 1 calc R . .
N1 N 0.7099(3) 0.5097(3) 0.6814(4) 0.071(2) Uani 1 1 d . . .
H1 H 0.6721 0.5081 0.6938 0.086 Uiso 1 1 calc R . .
C1 C 0.7485(5) 0.4751(4) 0.7134(5) 0.074(3) Uani 1 1 d . . .
O1 O 0.8037(3) 0.4743(3) 0.7044(4) 0.092(2) Uani 1 1 d . . .
C2 C 0.7201(4) 0.4359(4) 0.7612(4) 0.072(3) Uani 1 1 d . . .
H2A H 0.7100 0.3966 0.7418 0.086 Uiso 1 1 calc R . .
H2B H 0.6818 0.4547 0.7749 0.086 Uiso 1 1 calc R . .
P1 P 0.76695(10) 0.42260(10) 0.82882(11) 0.0560(6) Uani 1 1 d . . .
O2 O 0.7911(3) 0.4790(3) 0.8560(3) 0.0746(19) Uani 1 1 d . . .
C21 C 0.8270(5) 0.3704(4) 0.8083(4) 0.070(3) Uani 1 1 d . . .
C22 C 0.8793(5) 0.3748(5) 0.8433(5) 0.083(3) Uani 1 1 d . . .
H22 H 0.8826 0.4039 0.8756 0.100 Uiso 1 1 calc R . .
C23 C 0.9283(6) 0.3347(8) 0.8299(8) 0.122(5) Uani 1 1 d . . .
H23 H 0.9649 0.3383 0.8525 0.147 Uiso 1 1 calc R . .
C24 C 0.9230(11) 0.2938(9) 0.7875(10) 0.167(10) Uani 1 1 d . . .
H24 H 0.9556 0.2667 0.7813 0.200 Uiso 1 1 calc R . .
C25 C 0.8733(11) 0.2878(7) 0.7515(7) 0.148(8) Uani 1 1 d . . .
H25 H 0.8716 0.2581 0.7197 0.178 Uiso 1 1 calc R . .
C26 C 0.8223(7) 0.3279(5) 0.7625(5) 0.108(4) Uani 1 1 d . . .
H26 H 0.7866 0.3246 0.7383 0.129 Uiso 1 1 calc R . .
C31 C 0.7185(4) 0.3845(4) 0.8829(4) 0.060(2) Uani 1 1 d . . .
C32 C 0.7014(6) 0.3248(5) 0.8769(6) 0.112(4) Uani 1 1 d . . .
H32 H 0.7149 0.3019 0.8422 0.134 Uiso 1 1 calc R . .
C33 C 0.6639(8) 0.2980(6) 0.9224(8) 0.135(6) Uani 1 1 d . . .
H33 H 0.6528 0.2569 0.9180 0.162 Uiso 1 1 calc R . .
C34 C 0.6436(6) 0.3298(7) 0.9718(6) 0.105(4) Uani 1 1 d . . .
H34 H 0.6182 0.3114 1.0021 0.126 Uiso 1 1 calc R . .
C35 C 0.6601(5) 0.3885(6) 0.9776(6) 0.095(3) Uani 1 1 d . . .
H35 H 0.6461 0.4114 1.0121 0.113 Uiso 1 1 calc R . .
C36 C 0.6973(5) 0.4153(4) 0.9334(5) 0.076(3) Uani 1 1 d . . .
H36 H 0.7083 0.4564 0.9385 0.092 Uiso 1 1 calc R . .
O1W O 0.7500 0.7500 0.3388(10) 0.257(16) Uani 1 4 d S . .
S1A S 0.92457(9) 0.72562(9) 1.04447(10) 0.0487(5) Uani 1 1 d . . .
C11A C 0.8792(3) 0.6700(3) 1.0074(4) 0.0460(19) Uani 1 1 d . . .
C12A C 0.8249(4) 0.6523(3) 1.0351(4) 0.0468(19) Uani 1 1 d . . .
O12A O 0.8025(2) 0.6790(2) 1.0875(2) 0.0544(14) Uani 1 1 d . . .
H12A H 0.8261 0.7065 1.0992 0.082 Uiso 1 1 calc R . .
C13A C 0.7935(3) 0.6034(3) 1.0096(4) 0.0429(18) Uani 1 1 d . . .
C14A C 0.8133(4) 0.5763(4) 0.9561(4) 0.055(2) Uani 1 1 d . . .
H14A H 0.7908 0.5438 0.9390 0.066 Uiso 1 1 calc R . .
C15A C 0.8657(4) 0.5954(4) 0.9262(4) 0.055(2) Uani 1 1 d . . .
C16A C 0.8994(4) 0.6429(4) 0.9526(4) 0.054(2) Uani 1 1 d . . .
H16A H 0.9355 0.6564 0.9332 0.064 Uiso 1 1 calc R . .
N1A N 0.8821(3) 0.5649(3) 0.8704(3) 0.065(2) Uani 1 1 d . . .
H1A H 0.8567 0.5368 0.8582 0.078 Uiso 1 1 calc R . .
C1A C 0.9299(4) 0.5722(4) 0.8337(5) 0.066(2) Uani 1 1 d . . .
O1A O 0.9721(3) 0.6076(3) 0.8449(3) 0.083(2) Uani 1 1 d . . .
C2A C 0.9275(4) 0.5332(4) 0.7757(4) 0.069(3) Uani 1 1 d . . .
H2A1 H 0.8938 0.5474 0.7492 0.082 Uiso 1 1 calc R . .
H2A2 H 0.9182 0.4913 0.7885 0.082 Uiso 1 1 calc R . .
P1A P 0.99514(11) 0.53226(10) 0.72940(11) 0.0589(6) Uani 1 1 d . . .
O2A O 1.0153(3) 0.5924(3) 0.7066(3) 0.083(2) Uani 1 1 d . . .
C21A C 1.0538(4) 0.4964(4) 0.7737(4) 0.056(2) Uani 1 1 d . . .
C22A C 1.0967(4) 0.5326(5) 0.8021(4) 0.068(3) Uani 1 1 d . . .
H22A H 1.0939 0.5752 0.7998 0.081 Uiso 1 1 calc R . .
C23A C 1.1439(5) 0.5052(6) 0.8341(5) 0.084(3) Uani 1 1 d . . .
H23A H 1.1732 0.5296 0.8543 0.101 Uiso 1 1 calc R . .
C24A C 1.1488(5) 0.4441(6) 0.8371(5) 0.079(3) Uani 1 1 d . . .
H24A H 1.1825 0.4265 0.8575 0.095 Uiso 1 1 calc R . .
C25A C 1.1065(5) 0.4084(5) 0.8113(5) 0.077(3) Uani 1 1 d . . .
H25A H 1.1094 0.3659 0.8159 0.093 Uiso 1 1 calc R . .
C26A C 1.0585(4) 0.4333(4) 0.7778(4) 0.064(2) Uani 1 1 d . . .
H26A H 1.0295 0.4080 0.7583 0.077 Uiso 1 1 calc R . .
C31A C 0.9802(5) 0.4837(4) 0.6649(4) 0.071(3) Uani 1 1 d . . .
C32A C 1.0202(7) 0.4892(6) 0.6142(6) 0.126(5) Uani 1 1 d . . .
H32A H 1.0524 0.5173 0.6145 0.152 Uiso 1 1 calc R . .
C33A C 1.0095(10) 0.4498(8) 0.5615(6) 0.147(8) Uani 1 1 d . . .
H33A H 1.0387 0.4465 0.5293 0.177 Uiso 1 1 calc R . .
C34A C 0.9582(11) 0.4179(12) 0.5584(10) 0.202(12) Uani 1 1 d . . .
H34A H 0.9465 0.4021 0.5191 0.242 Uiso 1 1 calc R . .
C35A C 0.9225(8) 0.4070(10) 0.6074(9) 0.168(8) Uani 1 1 d . . .
H35A H 0.8914 0.3777 0.6058 0.202 Uiso 1 1 calc R . .
C36A C 0.9341(5) 0.4425(7) 0.6629(6) 0.116(5) Uani 1 1 d . . .
H36A H 0.9093 0.4372 0.6986 0.140 Uiso 1 1 calc R . .
O1WA O 0.7500 0.7500 1.2254(12) 0.33(2) Uani 1 4 d S . .
O41 O 0.3221(7) 0.6229(5) 0.4757(5) 0.156(4) Uani 1 1 d D . .
C42 C 0.2678(8) 0.6089(8) 0.4552(8) 0.147(6) Uani 1 1 d D . .
H42A H 0.2384 0.6088 0.4900 0.176 Uiso 1 1 calc R . .
H42B H 0.2680 0.5684 0.4357 0.176 Uiso 1 1 calc R . .
C43 C 0.2523(7) 0.6531(9) 0.4111(12) 0.183(8) Uani 1 1 d D . .
H43A H 0.2474 0.6920 0.4331 0.220 Uiso 1 1 calc R . .
H43B H 0.2127 0.6423 0.3929 0.220 Uiso 1 1 calc R . .
O44 O 0.2982(8) 0.6623(5) 0.3565(5) 0.170(5) Uani 1 1 d D . .
C45 C 0.3487(9) 0.6689(10) 0.3827(9) 0.217(12) Uani 1 1 d D . .
H45A H 0.3481 0.7073 0.4063 0.261 Uiso 1 1 calc R . .
H45B H 0.3800 0.6725 0.3500 0.261 Uiso 1 1 calc R . .
C46 C 0.3648(7) 0.6244(9) 0.4220(9) 0.182(9) Uani 1 1 d D . .
H46A H 0.4063 0.6313 0.4372 0.218 Uiso 1 1 calc R . .
H46B H 0.3638 0.5852 0.3998 0.218 Uiso 1 1 calc R . .
O51 O 0.4738(3) 0.5473(3) 0.9645(3) 0.091(2) Uani 1 1 d . . .
C52 C 0.4635(6) 0.4862(6) 0.9497(6) 0.104(4) Uani 1 1 d . . .
H52A H 0.4588 0.4820 0.9040 0.125 Uiso 1 1 calc R . .
H52B H 0.4253 0.4729 0.9694 0.125 Uiso 1 1 calc R . .
C53 C 0.5127(7) 0.4469(6) 0.9708(5) 0.106(4) Uani 1 1 d . . .
H53A H 0.5017 0.4045 0.9620 0.127 Uiso 1 1 calc R . .
H53B H 0.5494 0.4564 0.9464 0.127 Uiso 1 1 calc R . .
O61 O 0.7446(13) 0.5578(11) 0.3052(8) 0.316(13) Uani 1 1 d D . .
C62 C 0.7035(10) 0.5641(15) 0.3485(13) 0.38(3) Uani 1 1 d D . .
H62A H 0.6627 0.5582 0.3308 0.460 Uiso 1 1 calc R . .
H62B H 0.7056 0.6049 0.3672 0.460 Uiso 1 1 calc R . .
C63 C 0.7159(11) 0.5200(13) 0.3935(12) 0.36(3) Uani 1 1 d D . .
H63A H 0.7007 0.4813 0.3767 0.433 Uiso 1 1 calc R . .
H63B H 0.6908 0.5297 0.4304 0.433 Uiso 1 1 calc R . .
O64 O 0.7807(11) 0.5081(9) 0.4177(7) 0.304(13) Uani 1 1 d D . .
C65 C 0.8105(13) 0.5034(12) 0.3685(12) 0.38(3) Uani 1 1 d D . .
H65A H 0.7962 0.4677 0.3451 0.452 Uiso 1 1 calc R . .
H65B H 0.8534 0.4968 0.3791 0.452 Uiso 1 1 calc R . .
C66 C 0.8060(10) 0.5519(11) 0.3322(11) 0.214(11) Uani 1 1 d D . .
H66A H 0.8358 0.5490 0.2980 0.257 Uiso 1 1 calc R . .
H66B H 0.8154 0.5884 0.3569 0.257 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
S1 0.0424(11) 0.0429(11) 0.0656(13) -0.0036(10) 0.0063(10) 0.0022(9)
C11 0.044(5) 0.051(5) 0.048(5) 0.000(4) 0.007(4) -0.004(4)
C12 0.048(5) 0.046(5) 0.051(5) -0.008(4) -0.003(4) 0.005(4)
O12 0.048(3) 0.051(3) 0.056(3) 0.004(3) 0.005(3) 0.002(2)
C13 0.038(5) 0.048(5) 0.053(5) -0.003(4) -0.002(4) -0.001(3)
C14 0.044(5) 0.065(6) 0.070(6) 0.007(5) 0.004(4) -0.005(4)
C15 0.043(5) 0.067(6) 0.084(7) 0.030(5) -0.006(5) -0.009(4)
C16 0.043(5) 0.057(5) 0.074(6) 0.009(5) -0.001(4) 0.002(4)
N1 0.049(4) 0.082(6) 0.083(5) 0.035(5) -0.001(4) -0.001(4)
C1 0.061(6) 0.071(6) 0.090(7) 0.039(6) -0.012(5) -0.016(5)
O1 0.050(4) 0.111(6) 0.115(6) 0.059(5) 0.000(4) 0.000(4)
C2 0.065(6) 0.066(6) 0.084(7) 0.028(5) -0.028(5) -0.016(5)
P1 0.0595(14) 0.0420(12) 0.0666(15) -0.0004(11) -0.0094(12) -0.0049(10)
O2 0.064(4) 0.053(4) 0.106(5) -0.028(3) 0.007(4) -0.018(3)
C21 0.100(8) 0.049(5) 0.061(6) 0.005(5) -0.002(6) 0.010(5)
C22 0.091(8) 0.077(7) 0.081(7) 0.034(6) -0.005(6) 0.011(6)
C23 0.102(10) 0.137(13) 0.128(13) 0.066(11) 0.024(9) 0.057(10)
C24 0.23(2) 0.129(15) 0.137(18) 0.033(13) 0.033(16) 0.111(17)
C25 0.28(2) 0.086(10) 0.082(10) -0.006(8) 0.039(12) 0.065(13)
C26 0.172(13) 0.071(7) 0.081(8) -0.002(6) 0.006(8) 0.024(8)
C31 0.067(6) 0.047(5) 0.065(6) 0.004(4) -0.012(5) 0.000(4)
C32 0.170(13) 0.068(7) 0.097(9) -0.010(7) 0.030(9) -0.026(8)
C33 0.199(17) 0.076(9) 0.129(12) 0.027(9) 0.012(12) -0.056(10)
C34 0.126(11) 0.122(12) 0.067(8) 0.032(8) 0.010(7) -0.029(9)
C35 0.097(9) 0.092(9) 0.095(9) 0.017(7) 0.014(7) 0.003(7)
C36 0.080(7) 0.054(6) 0.095(8) 0.002(6) 0.007(6) 0.007(5)
O1W 0.34(3) 0.34(3) 0.084(15) 0.000 0.000 0.000
S1A 0.0414(11) 0.0438(12) 0.0609(12) -0.0056(10) -0.0079(10) 0.0013(9)
C11A 0.036(4) 0.040(4) 0.062(5) -0.004(4) -0.008(4) 0.004(3)
C12A 0.052(5) 0.041(4) 0.047(5) 0.002(4) -0.008(4) 0.002(4)
O12A 0.050(3) 0.054(3) 0.059(3) -0.015(3) 0.000(3) -0.002(3)
C13A 0.037(4) 0.039(4) 0.053(5) 0.000(4) -0.009(4) 0.003(3)
C14A 0.048(5) 0.051(5) 0.065(6) -0.004(4) -0.003(4) -0.006(4)
C15A 0.060(6) 0.044(5) 0.060(5) -0.022(4) -0.006(4) 0.006(4)
C16A 0.043(5) 0.048(5) 0.070(6) -0.008(4) -0.002(4) -0.004(4)
N1A 0.060(5) 0.067(5) 0.069(5) -0.029(4) 0.013(4) -0.011(4)
C1A 0.051(5) 0.056(6) 0.092(7) -0.015(5) 0.002(5) 0.002(4)
O1A 0.052(4) 0.086(5) 0.111(5) -0.048(4) 0.020(4) -0.016(3)
C2A 0.049(5) 0.074(6) 0.083(7) -0.032(5) 0.006(5) 0.010(4)
P1A 0.0586(14) 0.0523(14) 0.0659(14) 0.0012(11) 0.0034(12) 0.0174(11)
O2A 0.094(5) 0.047(4) 0.107(5) 0.022(3) 0.015(4) 0.014(3)
C21A 0.057(5) 0.062(6) 0.050(5) 0.007(4) 0.015(4) 0.018(4)
C22A 0.057(6) 0.079(7) 0.067(6) 0.000(5) 0.001(5) -0.007(5)
C23A 0.059(6) 0.103(9) 0.091(8) -0.004(7) -0.002(6) -0.005(6)
C24A 0.061(7) 0.096(9) 0.080(7) 0.013(6) -0.007(6) 0.021(6)
C25A 0.081(7) 0.075(7) 0.076(7) 0.029(6) 0.009(6) 0.027(6)
C26A 0.063(6) 0.069(6) 0.062(6) 0.001(5) 0.004(5) 0.013(5)
C31A 0.089(8) 0.063(6) 0.063(6) -0.003(5) -0.009(6) 0.033(6)
C32A 0.190(15) 0.086(9) 0.103(9) 0.009(8) 0.080(10) 0.026(9)
C33A 0.200(18) 0.175(16) 0.067(8) 0.021(10) 0.049(10) 0.121(15)
C34A 0.147(18) 0.33(3) 0.125(16) -0.048(18) -0.031(14) -0.06(2)
C35A 0.105(12) 0.23(2) 0.173(17) -0.113(17) 0.000(12) 0.031(12)
C36A 0.069(8) 0.172(13) 0.108(10) -0.090(10) -0.012(7) 0.028(8)
O1WA 0.44(4) 0.44(4) 0.097(19) 0.000 0.000 0.000
O41 0.201(13) 0.146(10) 0.120(8) 0.006(7) -0.029(9) 0.020(9)
C42 0.136(14) 0.179(17) 0.125(13) 0.067(12) -0.021(11) -0.017(13)
C43 0.126(15) 0.168(19) 0.26(3) -0.009(19) -0.062(17) 0.010(13)
O44 0.224(14) 0.160(10) 0.125(9) 0.056(8) -0.090(10) -0.057(10)
C45 0.22(2) 0.28(3) 0.152(16) 0.120(18) -0.090(16) -0.12(2)
C46 0.131(13) 0.22(2) 0.193(18) 0.120(16) 0.080(13) 0.074(13)
O51 0.104(6) 0.082(5) 0.086(5) -0.001(4) 0.002(4) -0.017(4)
C52 0.120(11) 0.104(10) 0.088(8) 0.000(7) -0.027(8) -0.023(8)
C53 0.151(12) 0.097(9) 0.070(8) -0.020(7) -0.017(8) -0.004(8)
O61 0.32(3) 0.37(3) 0.25(2) -0.10(2) 0.05(2) -0.05(3)
C62 0.22(3) 0.65(7) 0.28(4) -0.22(5) -0.15(3) 0.29(4)
C63 0.28(4) 0.55(6) 0.25(4) -0.21(4) 0.13(3) -0.32(5)
O64 0.43(4) 0.29(2) 0.187(16) -0.060(16) 0.13(2) -0.10(2)
C65 0.70(9) 0.29(4) 0.14(2) 0.04(2) 0.13(3) 0.22(5)
C66 0.18(2) 0.26(3) 0.20(2) 0.07(2) 0.070(19) 0.04(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
S1 C13 1.775(8) 3_655 ?
S1 C11 1.792(8) . ?
C11 C16 1.377(11) . ?
C11 C12 1.411(11) . ?
C12 O12 1.350(9) . ?
C12 C13 1.406(11) . ?
O12 H12 0.8400 . ?
C13 C14 1.397(11) . ?
C13 S1 1.775(8) 4_565 ?
C14 C15 1.394(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(11) . ?
C15 N1 1.409(10) . ?
C16 H16 0.9500 . ?
N1 C1 1.338(11) . ?
N1 H1 0.8800 . ?
C1 O1 1.239(11) . ?
C1 C2 1.484(12) . ?
C2 P1 1.808(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
P1 O2 1.480(6) . ?
P1 C31 1.793(9) . ?
P1 C21 1.819(10) . ?
C21 C26 1.364(14) . ?
C21 C22 1.384(14) . ?
C22 C23 1.433(17) . ?
C22 H22 0.9500 . ?
C23 C24 1.29(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.35(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.46(2) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C31 C36 1.364(13) . ?
C31 C32 1.382(13) . ?
C32 C33 1.412(17) . ?
C32 H32 0.9500 . ?
C33 C34 1.350(18) . ?
C33 H33 0.9500 . ?
C34 C35 1.358(16) . ?
C34 H34 0.9500 . ?
C35 C36 1.389(14) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
S1A C11A 1.779(8) . ?
S1A C13A 1.792(8) 3_655 ?
C11A C16A 1.393(11) . ?
C11A C12A 1.399(11) . ?
C12A O12A 1.364(9) . ?
C12A C13A 1.401(10) . ?
O12A H12A 0.8400 . ?
C13A C14A 1.365(11) . ?
C13A S1A 1.792(8) 4_565 ?
C14A C15A 1.394(11) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.410(11) . ?
C15A N1A 1.421(10) . ?
C16A H16A 0.9500 . ?
N1A C1A 1.330(11) . ?
N1A H1A 0.8800 . ?
C1A O1A 1.243(10) . ?
C1A C2A 1.516(12) . ?
C2A P1A 1.799(9) . ?
C2A H2A1 0.9900 . ?
C2A H2A2 0.9900 . ?
P1A O2A 1.490(6) . ?
P1A C31A 1.783(10) . ?
P1A C21A 1.797(8) . ?
C21A C22A 1.385(12) . ?
C21A C26A 1.406(12) . ?
C22A C23A 1.391(14) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.360(15) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.346(14) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.398(12) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C31A C36A 1.372(16) . ?
C31A C32A 1.407(15) . ?
C32A C33A 1.45(2) . ?
C32A H32A 0.9500 . ?
C33A C34A 1.34(2) . ?
C33A H33A 0.9500 . ?
C34A C35A 1.34(2) . ?
C34A H34A 0.9500 . ?
C35A C36A 1.451(18) . ?
C35A H35A 0.9500 . ?
C36A H36A 0.9500 . ?
O41 C42 1.320(16) . ?
O41 C46 1.491(15) . ?
C42 C43 1.40(2) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 O44 1.56(2) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
O44 C45 1.261(16) . ?
C45 C46 1.345(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
O51 C52 1.410(13) . ?
O51 C53 1.424(12) 5_667 ?
C52 C53 1.467(17) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 O51 1.424(12) 5_667 ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
O61 C62 1.309(17) . ?
O61 C66 1.484(17) . ?
C62 C63 1.40(2) . ?
C62 H62A 0.9900 . ?
C62 H62B 0.9900 . ?
C63 O64 1.55(2) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
O64 C65 1.248(17) . ?
C65 C66 1.332(19) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9900 . ?
C66 H66B 0.9900 . ?

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
C13 S1 C11 103.4(4) 3_655 . ?
C16 C11 C12 121.2(7) . . ?
C16 C11 S1 118.6(6) . . ?
C12 C11 S1 119.9(6) . . ?
O12 C12 C13 120.0(7) . . ?
O12 C12 C11 121.6(7) . . ?
C13 C12 C11 118.4(7) . . ?
C12 O12 H12 109.5 . . ?
C14 C13 C12 118.9(7) . . ?
C14 C13 S1 120.5(6) . 4_565 ?
C12 C13 S1 120.3(6) . 4_565 ?
C15 C14 C13 122.0(8) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 H14 119.0 . . ?
C16 C15 C14 118.6(8) . . ?
C16 C15 N1 126.1(8) . . ?
C14 C15 N1 115.3(7) . . ?
C11 C16 C15 120.8(8) . . ?
C11 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C1 N1 C15 129.2(8) . . ?
C1 N1 H1 115.4 . . ?
C15 N1 H1 115.4 . . ?
O1 C1 N1 124.0(8) . . ?
O1 C1 C2 121.2(8) . . ?
N1 C1 C2 114.8(8) . . ?
C1 C2 P1 113.9(6) . . ?
C1 C2 H2A 108.8 . . ?
P1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
P1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
O2 P1 C31 111.1(4) . . ?
O2 P1 C2 112.8(4) . . ?
C31 P1 C2 104.5(4) . . ?
O2 P1 C21 111.6(4) . . ?
C31 P1 C21 107.2(4) . . ?
C2 P1 C21 109.3(5) . . ?
C26 C21 C22 120.2(11) . . ?
C26 C21 P1 123.9(10) . . ?
C22 C21 P1 115.9(8) . . ?
C21 C22 C23 118.8(12) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 H22 120.6 . . ?
C24 C23 C22 120.6(17) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C23 C24 C25 123.0(18) . . ?
C23 C24 H24 118.5 . . ?
C25 C24 H24 118.5 . . ?
C24 C25 C26 118.7(15) . . ?
C24 C25 H25 120.7 . . ?
C26 C25 H25 120.7 . . ?
C21 C26 C25 118.6(14) . . ?
C21 C26 H26 120.7 . . ?
C25 C26 H26 120.7 . . ?
C36 C31 C32 117.4(10) . . ?
C36 C31 P1 119.0(7) . . ?
C32 C31 P1 123.7(8) . . ?
C31 C32 C33 120.0(12) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C34 C33 C32 121.3(12) . . ?
C34 C33 H33 119.4 . . ?
C32 C33 H33 119.4 . . ?
C33 C34 C35 118.7(12) . . ?
C33 C34 H34 120.6 . . ?
C35 C34 H34 120.6 . . ?
C34 C35 C36 120.6(12) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 H35 119.7 . . ?
C31 C36 C35 122.1(10) . . ?
C31 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C11A S1A C13A 101.5(3) . 3_655 ?
C16A C11A C12A 121.0(7) . . ?
C16A C11A S1A 119.5(6) . . ?
C12A C11A S1A 119.4(6) . . ?
O12A C12A C11A 122.8(7) . . ?
O12A C12A C13A 118.6(7) . . ?
C11A C12A C13A 118.6(7) . . ?
C12A O12A H12A 109.5 . . ?
C14A C13A C12A 120.6(7) . . ?
C14A C13A S1A 117.9(6) . 4_565 ?
C12A C13A S1A 121.5(6) . 4_565 ?
C13A C14A C15A 121.4(7) . . ?
C13A C14A H14A 119.3 . . ?
C15A C14A H14A 119.3 . . ?
C14A C15A C16A 118.9(7) . . ?
C14A C15A N1A 117.2(7) . . ?
C16A C15A N1A 123.9(8) . . ?
C11A C16A C15A 119.3(8) . . ?
C11A C16A H16A 120.3 . . ?
C15A C16A H16A 120.3 . . ?
C1A N1A C15A 130.0(8) . . ?
C1A N1A H1A 115.0 . . ?
C15A N1A H1A 115.0 . . ?
O1A C1A N1A 124.2(9) . . ?
O1A C1A C2A 123.0(9) . . ?
N1A C1A C2A 112.7(8) . . ?
C1A C2A P1A 115.4(6) . . ?
C1A C2A H2A1 108.4 . . ?
P1A C2A H2A1 108.4 . . ?
C1A C2A H2A2 108.4 . . ?
P1A C2A H2A2 108.4 . . ?
H2A1 C2A H2A2 107.5 . . ?
O2A P1A C31A 110.0(5) . . ?
O2A P1A C21A 110.6(4) . . ?
C31A P1A C21A 106.0(4) . . ?
O2A P1A C2A 114.9(4) . . ?
C31A P1A C2A 106.3(5) . . ?
C21A P1A C2A 108.5(4) . . ?
C22A C21A C26A 119.9(8) . . ?
C22A C21A P1A 118.2(7) . . ?
C26A C21A P1A 121.8(7) . . ?
C21A C22A C23A 118.7(10) . . ?
C21A C22A H22A 120.6 . . ?
C23A C22A H22A 120.6 . . ?
C24A C23A C22A 121.2(10) . . ?
C24A C23A H23A 119.4 . . ?
C22A C23A H23A 119.4 . . ?
C25A C24A C23A 120.7(10) . . ?
C25A C24A H24A 119.6 . . ?
C23A C24A H24A 119.6 . . ?
C24A C25A C26A 120.6(10) . . ?
C24A C25A H25A 119.7 . . ?
C26A C25A H25A 119.7 . . ?
C25A C26A C21A 118.7(9) . . ?
C25A C26A H26A 120.6 . . ?
C21A C26A H26A 120.6 . . ?
C36A C31A C32A 120.2(11) . . ?
C36A C31A P1A 124.3(8) . . ?
C32A C31A P1A 115.5(10) . . ?
C31A C32A C33A 116.6(15) . . ?
C31A C32A H32A 121.7 . . ?
C33A C32A H32A 121.7 . . ?
C34A C33A C32A 119.7(16) . . ?
C34A C33A H33A 120.2 . . ?
C32A C33A H33A 120.2 . . ?
C35A C34A C33A 124.0(19) . . ?
C35A C34A H34A 118.0 . . ?
C33A C34A H34A 118.0 . . ?
C34A C35A C36A 116.2(19) . . ?
C34A C35A H35A 121.9 . . ?
C36A C35A H35A 121.9 . . ?
C31A C36A C35A 121.2(14) . . ?
C31A C36A H36A 119.4 . . ?
C35A C36A H36A 119.4 . . ?
C42 O41 C46 109.1(12) . . ?
O41 C42 C43 106.4(14) . . ?
O41 C42 H42A 110.4 . . ?
C43 C42 H42A 110.4 . . ?
O41 C42 H42B 110.4 . . ?
C43 C42 H42B 110.4 . . ?
H42A C42 H42B 108.6 . . ?
C42 C43 O44 115.9(13) . . ?
C42 C43 H43A 108.3 . . ?
O44 C43 H43A 108.3 . . ?
C42 C43 H43B 108.3 . . ?
O44 C43 H43B 108.3 . . ?
H43A C43 H43B 107.4 . . ?
C45 O44 C43 105.0(13) . . ?
O44 C45 C46 115.4(16) . . ?
O44 C45 H45A 108.4 . . ?
C46 C45 H45A 108.4 . . ?
O44 C45 H45B 108.4 . . ?
C46 C45 H45B 108.4 . . ?
H45A C45 H45B 107.5 . . ?
C45 C46 O41 109.3(14) . . ?
C45 C46 H46A 109.8 . . ?
O41 C46 H46A 109.8 . . ?
C45 C46 H46B 109.8 . . ?
O41 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
C52 O51 C53 109.8(9) . 5_667 ?
O51 C52 C53 112.4(10) . . ?
O51 C52 H52A 109.1 . . ?
C53 C52 H52A 109.1 . . ?
O51 C52 H52B 109.1 . . ?
C53 C52 H52B 109.1 . . ?
H52A C52 H52B 107.9 . . ?
O51 C53 C52 113.8(11) 5_667 . ?
O51 C53 H53A 108.8 5_667 . ?
C52 C53 H53A 108.8 . . ?
O51 C53 H53B 108.8 5_667 . ?
C52 C53 H53B 108.8 . . ?
H53A C53 H53B 107.7 . . ?
C62 O61 C66 111.9(16) . . ?
O61 C62 C63 106.0(17) . . ?
O61 C62 H62A 110.5 . . ?
C63 C62 H62A 110.5 . . ?
O61 C62 H62B 110.5 . . ?
C63 C62 H62B 110.5 . . ?
H62A C62 H62B 108.7 . . ?
C62 C63 O64 122.1(15) . . ?
C62 C63 H63A 106.8 . . ?
O64 C63 H63A 106.8 . . ?
C62 C63 H63B 106.8 . . ?
O64 C63 H63B 106.8 . . ?
H63A C63 H63B 106.6 . . ?
C65 O64 C63 102.7(16) . . ?
O64 C65 C66 112.9(18) . . ?
O64 C65 H65A 109.0 . . ?
C66 C65 H65A 109.0 . . ?
O64 C65 H65B 109.0 . . ?
C66 C65 H65B 109.0 . . ?
H65A C65 H65B 107.8 . . ?
C65 C66 O61 111.6(19) . . ?
C65 C66 H66A 109.3 . . ?
O61 C66 H66A 109.3 . . ?
C65 C66 H66B 109.3 . . ?
O61 C66 H66B 109.3 . . ?
H66A C66 H66B 108.0 . . ?

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
C13 S1 C11 C16 -97.1(7) 3_655 . . . ?
C13 S1 C11 C12 88.7(7) 3_655 . . . ?
C16 C11 C12 O12 -178.0(7) . . . . ?
S1 C11 C12 O12 -4.0(10) . . . . ?
C16 C11 C12 C13 0.9(11) . . . . ?
S1 C11 C12 C13 174.9(6) . . . . ?
O12 C12 C13 C14 178.0(7) . . . . ?
C11 C12 C13 C14 -0.9(11) . . . . ?
O12 C12 C13 S1 4.3(10) . . . 4_565 ?
C11 C12 C13 S1 -174.6(6) . . . 4_565 ?
C12 C13 C14 C15 0.1(13) . . . . ?
S1 C13 C14 C15 173.8(7) 4_565 . . . ?
C13 C14 C15 C16 0.8(14) . . . . ?
C13 C14 C15 N1 179.9(8) . . . . ?
C12 C11 C16 C15 0.0(13) . . . . ?
S1 C11 C16 C15 -174.1(7) . . . . ?
C14 C15 C16 C11 -0.9(14) . . . . ?
N1 C15 C16 C11 -179.8(9) . . . . ?
C16 C15 N1 C1 -3.8(17) . . . . ?
C14 C15 N1 C1 177.2(10) . . . . ?
C15 N1 C1 O1 4.1(18) . . . . ?
C15 N1 C1 C2 -175.0(9) . . . . ?
O1 C1 C2 P1 33.1(14) . . . . ?
N1 C1 C2 P1 -147.8(8) . . . . ?
C1 C2 P1 O2 50.7(9) . . . . ?
C1 C2 P1 C31 171.6(8) . . . . ?
C1 C2 P1 C21 -74.0(9) . . . . ?
O2 P1 C21 C26 -153.2(9) . . . . ?
C31 P1 C21 C26 85.0(10) . . . . ?
C2 P1 C21 C26 -27.8(10) . . . . ?
O2 P1 C21 C22 28.2(9) . . . . ?
C31 P1 C21 C22 -93.7(8) . . . . ?
C2 P1 C21 C22 153.6(7) . . . . ?
C26 C21 C22 C23 0.8(15) . . . . ?
P1 C21 C22 C23 179.5(8) . . . . ?
C21 C22 C23 C24 -2(2) . . . . ?
C22 C23 C24 C25 3(3) . . . . ?
C23 C24 C25 C26 -2(3) . . . . ?
C22 C21 C26 C25 0.0(17) . . . . ?
P1 C21 C26 C25 -178.6(10) . . . . ?
C24 C25 C26 C21 1(2) . . . . ?
O2 P1 C31 C36 15.8(9) . . . . ?
C2 P1 C31 C36 -106.1(8) . . . . ?
C21 P1 C31 C36 138.0(8) . . . . ?
O2 P1 C31 C32 -163.7(9) . . . . ?
C2 P1 C31 C32 74.4(10) . . . . ?
C21 P1 C31 C32 -41.5(11) . . . . ?
C36 C31 C32 C33 -0.6(19) . . . . ?
P1 C31 C32 C33 178.9(11) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C32 C33 C34 C35 0(2) . . . . ?
C33 C34 C35 C36 0(2) . . . . ?
C32 C31 C36 C35 0.2(16) . . . . ?
P1 C31 C36 C35 -179.3(8) . . . . ?
C34 C35 C36 C31 0.1(17) . . . . ?
C13A S1A C11A C16A 91.5(7) 3_655 . . . ?
C13A S1A C11A C12A -91.2(7) 3_655 . . . ?
C16A C11A C12A O12A -177.7(7) . . . . ?
S1A C11A C12A O12A 5.1(10) . . . . ?
C16A C11A C12A C13A 5.0(11) . . . . ?
S1A C11A C12A C13A -172.2(6) . . . . ?
O12A C12A C13A C14A 178.1(7) . . . . ?
C11A C12A C13A C14A -4.5(11) . . . . ?
O12A C12A C13A S1A -0.5(10) . . . 4_565 ?
C11A C12A C13A S1A 176.9(6) . . . 4_565 ?
C12A C13A C14A C15A 1.5(12) . . . . ?
S1A C13A C14A C15A -179.9(6) 4_565 . . . ?
C13A C14A C15A C16A 1.1(12) . . . . ?
C13A C14A C15A N1A -179.2(7) . . . . ?
C12A C11A C16A C15A -2.4(12) . . . . ?
S1A C11A C16A C15A 174.7(6) . . . . ?
C14A C15A C16A C11A -0.7(12) . . . . ?
N1A C15A C16A C11A 179.7(8) . . . . ?
C14A C15A N1A C1A -177.8(9) . . . . ?
C16A C15A N1A C1A 1.9(15) . . . . ?
C15A N1A C1A O1A 3.5(16) . . . . ?
C15A N1A C1A C2A -175.6(8) . . . . ?
O1A C1A C2A P1A 9.4(13) . . . . ?
N1A C1A C2A P1A -171.4(7) . . . . ?
C1A C2A P1A O2A -58.0(9) . . . . ?
C1A C2A P1A C31A -179.9(7) . . . . ?
C1A C2A P1A C21A 66.4(8) . . . . ?
O2A P1A C21A C22A 25.0(8) . . . . ?
C31A P1A C21A C22A 144.3(7) . . . . ?
C2A P1A C21A C22A -101.9(7) . . . . ?
O2A P1A C21A C26A -152.4(7) . . . . ?
C31A P1A C21A C26A -33.1(8) . . . . ?
C2A P1A C21A C26A 80.7(8) . . . . ?
C26A C21A C22A C23A 0.3(13) . . . . ?
P1A C21A C22A C23A -177.1(7) . . . . ?
C21A C22A C23A C24A 0.9(15) . . . . ?
C22A C23A C24A C25A -2.9(16) . . . . ?
C23A C24A C25A C26A 3.7(16) . . . . ?
C24A C25A C26A C21A -2.4(14) . . . . ?
C22A C21A C26A C25A 0.4(13) . . . . ?
P1A C21A C26A C25A 177.8(7) . . . . ?
O2A P1A C31A C36A -142.7(9) . . . . ?
C21A P1A C31A C36A 97.7(10) . . . . ?
C2A P1A C31A C36A -17.7(11) . . . . ?
O2A P1A C31A C32A 38.2(9) . . . . ?
C21A P1A C31A C32A -81.5(9) . . . . ?
C2A P1A C31A C32A 163.1(8) . . . . ?
C36A C31A C32A C33A 0.1(17) . . . . ?
P1A C31A C32A C33A 179.3(9) . . . . ?
C31A C32A C33A C34A 11(2) . . . . ?
C32A C33A C34A C35A -18(4) . . . . ?
C33A C34A C35A C36A 13(4) . . . . ?
C32A C31A C36A C35A -4.6(19) . . . . ?
P1A C31A C36A C35A 176.3(11) . . . . ?
C34A C35A C36A C31A -2(3) . . . . ?
C46 O41 C42 C43 -58.5(19) . . . . ?
O41 C42 C43 O44 55(2) . . . . ?
C42 C43 O44 C45 -51(2) . . . . ?
C43 O44 C45 C46 55(2) . . . . ?
O44 C45 C46 O41 -65(3) . . . . ?
C42 O41 C46 C45 64(2) . . . . ?
C53 O51 C52 C53 -52.3(16) 5_667 . . . ?
O51 C52 C53 O51 54.4(15) . . . 5_667 ?
C66 O61 C62 C63 -47(3) . . . . ?
O61 C62 C63 O64 45(3) . . . . ?
C62 C63 O64 C65 -49(3) . . . . ?
C63 O64 C65 C66 57(3) . . . . ?
O64 C65 C66 O61 -69(3) . . . . ?
C62 O61 C66 C65 61(3) . . . . ?

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
N1 H1 O2A 0.88 1.86 2.718(9) 163.6 4_565
N1A H1A O2 0.88 1.94 2.792(9) 162.9 .
O12 H12 O12 0.84 2.08 2.719(7) 132.0 3_655
O12A H12A O12A 0.84 2.15 2.768(7) 130.6 3_655

_diffrn_measured_fraction_theta_max 0.986
_diffrn_reflns_theta_full 24.97
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max 0.852
_refine_diff_density_min -0.360
_refine_diff_density_rms 0.100
#END