# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Jeffrey Johnston'
_publ_contact_author_email       JEFFREY.N.JOHNSTON@VANDERBILT.EDU

_publ_section_title              
;
A Diastereo- and Enantioselective Synthesis of
?-Substituted anti-?,?-Diaminophosphonic Acid Derivatives
;
loop_
_publ_author_name
'Jeffrey Johnston'
'Maren Pink'
'Jeremy C Wilt'

# Attachment '07083.cif'

data_07083_1
_database_code_depnum_ccdc_archive 'CCDC 689295'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H53 N2 O7 P S, C29 H51 N2 O7 P S'
_chemical_formula_sum            'C63 H104 N4 O14 P2 S2'
_chemical_formula_weight         1267.56
_chemical_absolute_configuration ad

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           monoclinic
_symmetry_space_group_name_H-M   P2(1)
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   14.1975(7)
_cell_length_b                   13.6185(7)
_cell_length_c                   18.9091(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 96.3790(10)
_cell_angle_gamma                90.00
_cell_volume                     3633.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    5638
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.2

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.159
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1368
_exptl_absorpt_coefficient_mu    0.177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9656
_exptl_absorpt_correction_T_max  0.9791
_exptl_absorpt_process_details   'SADABS, R. Blessing; 1997'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      130(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_details      
'0.30 degree frames measured for 30 second each'
_diffrn_measurement_method       \w-scans
_diffrn_measurement_device       'three-circle goniometer with fixed chi'
_diffrn_measurement_device_type  'Bruker Platform goniometer'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_type            'Bruker SMART 6000'
_diffrn_detector_area_resol_mean 44.52
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            49900
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_sigmaI/netI    0.0440
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.08
_diffrn_reflns_theta_max         26.44
_reflns_number_total             14767
_reflns_number_gt                12538
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2003)'
_computing_data_reduction        'SAINT (Bruker, 2003)'
_computing_structure_solution    'SIR-2004 (Burla et al., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2003)'
_computing_publication_material  'SHELXTL (Bruker, 2003)'

_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^)+(0.0702P)^2^+1.9887P] 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    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.01(7)
_refine_ls_number_reflns         14767
_refine_ls_number_parameters     810
_refine_ls_number_restraints     33
_refine_ls_R_factor_all          0.0642
_refine_ls_R_factor_gt           0.0521
_refine_ls_wR_factor_ref         0.1462
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_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
S1A S 0.38205(7) 0.05285(7) 0.19184(8) 0.0673(3) Uani 1 1 d . . .
P1A P 0.11327(5) 0.62476(5) 0.13300(4) 0.02695(15) Uani 1 1 d . A .
O1A O 0.06654(16) 0.42654(18) 0.04937(12) 0.0421(5) Uani 1 1 d . . .
O2A O 0.01984(17) 0.3838(2) 0.14871(14) 0.0522(7) Uani 1 1 d . . .
O3A O 0.14066(14) 0.63550(16) 0.05616(10) 0.0329(4) Uani 1 1 d D . .
O4A O 0.00183(13) 0.62762(17) 0.12601(11) 0.0345(5) Uani 1 1 d . . .
O5A O 0.15801(13) 0.69174(16) 0.18828(10) 0.0290(4) Uani 1 1 d . . .
O6A O 0.37686(17) 0.5176(2) 0.04617(13) 0.0505(6) Uani 1 1 d . . .
O7A O 0.45374(17) 0.6123(2) 0.13353(14) 0.0604(8) Uani 1 1 d . . .
N1A N 0.07123(17) 0.42945(19) 0.11434(14) 0.0330(6) Uani 1 1 d . A .
N2A N 0.31280(16) 0.54267(19) 0.14730(13) 0.0293(5) Uani 1 1 d . . .
H2NA H 0.3068 0.5765 0.1862 0.035 Uiso 1 1 calc R . .
C1A C 0.14720(18) 0.4959(2) 0.15402(15) 0.0273(6) Uani 1 1 d . . .
C2A C 0.24189(19) 0.4679(2) 0.12427(15) 0.0287(6) Uani 1 1 d . A .
H2A H 0.2305 0.4705 0.0712 0.034 Uiso 1 1 calc R . .
C3A C 0.27518(19) 0.3646(2) 0.14495(16) 0.0304(6) Uani 1 1 d . . .
C4A C 0.3308(2) 0.3455(3) 0.20845(17) 0.0374(7) Uani 1 1 d . A .
H4A H 0.3471 0.3973 0.2412 0.045 Uiso 1 1 calc R . .
C5A C 0.3627(2) 0.2509(3) 0.2244(2) 0.0455(8) Uani 1 1 d . . .
H5A H 0.3997 0.2382 0.2684 0.055 Uiso 1 1 calc R A .
C6A C 0.3411(2) 0.1748(3) 0.1766(2) 0.0441(8) Uani 1 1 d . A .
C7A C 0.2854(2) 0.1932(3) 0.1135(2) 0.0468(8) Uani 1 1 d . . .
H7AA H 0.2693 0.1415 0.0806 0.056 Uiso 1 1 calc R A .
C8A C 0.2529(2) 0.2877(3) 0.09837(19) 0.0426(8) Uani 1 1 d . A .
H8AA H 0.2143 0.3000 0.0549 0.051 Uiso 1 1 calc R . .
C10A C 0.3875(2) 0.5613(3) 0.11031(18) 0.0415(7) Uani 1 1 d . . .
C11A C 0.4542(3) 0.5215(5) -0.0009(2) 0.0739(15) Uani 1 1 d . . .
C12A C 0.4686(4) 0.6273(6) -0.0250(3) 0.108(2) Uani 1 1 d . . .
H12A H 0.4953 0.6667 0.0158 0.161 Uiso 1 1 calc R . .
H12B H 0.4075 0.6551 -0.0445 0.161 Uiso 1 1 calc R . .
H12C H 0.5122 0.6279 -0.0617 0.161 Uiso 1 1 calc R . .
C13A C 0.4127(4) 0.4564(5) -0.0628(2) 0.0893(19) Uani 1 1 d . . .
H13A H 0.4033 0.3898 -0.0454 0.134 Uiso 1 1 calc R . .
H13B H 0.4566 0.4545 -0.0993 0.134 Uiso 1 1 calc R . .
H13C H 0.3518 0.4834 -0.0834 0.134 Uiso 1 1 calc R . .
C14A C 0.5402(4) 0.4772(7) 0.0364(3) 0.116(3) Uani 1 1 d . . .
H14A H 0.5656 0.5202 0.0755 0.174 Uiso 1 1 calc R . .
H14B H 0.5877 0.4688 0.0031 0.174 Uiso 1 1 calc R . .
H14C H 0.5246 0.4131 0.0556 0.174 Uiso 1 1 calc R . .
C15A C 0.1474(2) 0.4802(2) 0.23359(15) 0.0311(6) Uani 1 1 d . A .
H15A H 0.1654 0.4123 0.2456 0.047 Uiso 1 1 calc R . .
H15B H 0.0839 0.4931 0.2472 0.047 Uiso 1 1 calc R . .
H15C H 0.1930 0.5251 0.2594 0.047 Uiso 1 1 calc R . .
C16A C 0.1195(10) 0.7182(6) 0.0056(5) 0.0399(8) Uani 0.662(7) 1 d PD A 1
H16A H 0.0747 0.7649 0.0253 0.048 Uiso 0.662(7) 1 calc PR A 1
C17A C 0.2143(7) 0.7705(7) -0.0007(4) 0.0512(18) Uani 0.662(7) 1 d PD A 1
H17A H 0.2608 0.7226 -0.0169 0.061 Uiso 0.662(7) 1 calc PR A 1
C18A C 0.2552(6) 0.8161(6) 0.0702(3) 0.083(3) Uani 0.662(7) 1 d PD A 1
H18A H 0.3160 0.8474 0.0645 0.125 Uiso 0.662(7) 1 calc PR A 1
H18B H 0.2647 0.7646 0.1065 0.125 Uiso 0.662(7) 1 calc PR A 1
H18C H 0.2110 0.8653 0.0849 0.125 Uiso 0.662(7) 1 calc PR A 1
C19A C 0.198(2) 0.8550(17) -0.0558(8) 0.113(6) Uani 0.662(7) 1 d PD A 1
H19A H 0.1713 0.8280 -0.1019 0.169 Uiso 0.662(7) 1 calc PR A 1
H19B H 0.2578 0.8878 -0.0609 0.169 Uiso 0.662(7) 1 calc PR A 1
H19C H 0.1529 0.9025 -0.0394 0.169 Uiso 0.662(7) 1 calc PR A 1
C20A C 0.0712(7) 0.6729(12) -0.0638(8) 0.0461(18) Uani 0.662(7) 1 d PD A 1
H20A H 0.0596 0.7279 -0.0987 0.055 Uiso 0.662(7) 1 calc PR A 1
C21A C 0.1356(6) 0.6003(9) -0.0959(6) 0.054(2) Uani 0.662(7) 1 d PD A 1
H21A H 0.1964 0.6318 -0.1014 0.081 Uiso 0.662(7) 1 calc PR A 1
H21B H 0.1057 0.5790 -0.1426 0.081 Uiso 0.662(7) 1 calc PR A 1
H21C H 0.1462 0.5432 -0.0645 0.081 Uiso 0.662(7) 1 calc PR A 1
C22A C -0.0242(6) 0.6292(10) -0.0547(7) 0.059(2) Uani 0.662(7) 1 d PD A 1
H22A H -0.0638 0.6789 -0.0349 0.088 Uiso 0.662(7) 1 calc PR A 1
H22B H -0.0159 0.5731 -0.0222 0.088 Uiso 0.662(7) 1 calc PR A 1
H22C H -0.0549 0.6074 -0.1010 0.088 Uiso 0.662(7) 1 calc PR A 1
C16D C 0.1220(19) 0.7209(11) 0.0078(10) 0.0399(8) Uani 0.338(7) 1 d PD A 2
H16D H 0.0654 0.7554 0.0229 0.048 Uiso 0.338(7) 1 calc PR A 2
C17D C 0.2050(16) 0.7951(14) 0.0174(9) 0.0512(18) Uani 0.338(7) 1 d PD A 2
H17D H 0.2653 0.7643 0.0392 0.061 Uiso 0.338(7) 1 calc PR A 2
C18D C 0.1710(11) 0.8794(10) 0.0638(6) 0.083(3) Uani 0.338(7) 1 d PD A 2
H18D H 0.2207 0.9293 0.0716 0.125 Uiso 0.338(7) 1 calc PR A 2
H18E H 0.1574 0.8528 0.1098 0.125 Uiso 0.338(7) 1 calc PR A 2
H18F H 0.1134 0.9090 0.0394 0.125 Uiso 0.338(7) 1 calc PR A 2
C19D C 0.215(5) 0.839(4) -0.0578(15) 0.113(6) Uani 0.338(7) 1 d PD A 2
H19D H 0.2651 0.8883 -0.0541 0.169 Uiso 0.338(7) 1 calc PR A 2
H19E H 0.1545 0.8699 -0.0765 0.169 Uiso 0.338(7) 1 calc PR A 2
H19F H 0.2298 0.7865 -0.0901 0.169 Uiso 0.338(7) 1 calc PR A 2
C20D C 0.0908(16) 0.675(2) -0.0651(16) 0.0461(18) Uani 0.338(7) 1 d PD A 2
H20D H 0.0772 0.7309 -0.0993 0.055 Uiso 0.338(7) 1 calc PR A 2
C21D C 0.1687(13) 0.614(2) -0.0924(13) 0.054(2) Uani 0.338(7) 1 d PD A 2
H21D H 0.2260 0.6542 -0.0928 0.081 Uiso 0.338(7) 1 calc PR A 2
H21E H 0.1478 0.5916 -0.1408 0.081 Uiso 0.338(7) 1 calc PR A 2
H21F H 0.1825 0.5573 -0.0612 0.081 Uiso 0.338(7) 1 calc PR A 2
C22D C 0.0004(13) 0.618(2) -0.0654(15) 0.059(2) Uani 0.338(7) 1 d PD A 2
H22D H -0.0484 0.6588 -0.0475 0.088 Uiso 0.338(7) 1 calc PR A 2
H22E H 0.0118 0.5597 -0.0348 0.088 Uiso 0.338(7) 1 calc PR A 2
H22F H -0.0212 0.5965 -0.1141 0.088 Uiso 0.338(7) 1 calc PR A 2
C23A C -0.0494(2) 0.6783(3) 0.17956(19) 0.0391(7) Uani 1 1 d . A .
H23A H -0.0100 0.6712 0.2265 0.047 Uiso 1 1 calc R . .
C24A C -0.0558(3) 0.7876(3) 0.16273(19) 0.0457(8) Uani 1 1 d . . .
H24A H 0.0092 0.8095 0.1543 0.055 Uiso 1 1 calc R A .
C25A C -0.1210(4) 0.8135(4) 0.0968(2) 0.0782(15) Uani 1 1 d . A .
H25A H -0.1028 0.7760 0.0562 0.117 Uiso 1 1 calc R . .
H25B H -0.1160 0.8839 0.0871 0.117 Uiso 1 1 calc R . .
H25C H -0.1865 0.7976 0.1042 0.117 Uiso 1 1 calc R . .
C26A C -0.0822(3) 0.8444(3) 0.2271(2) 0.0529(9) Uani 1 1 d . A .
H26A H -0.0388 0.8267 0.2691 0.079 Uiso 1 1 calc R . .
H26B H -0.1473 0.8280 0.2355 0.079 Uiso 1 1 calc R . .
H26C H -0.0776 0.9150 0.2182 0.079 Uiso 1 1 calc R . .
C27A C -0.1420(2) 0.6238(3) 0.1850(3) 0.0597(11) Uani 1 1 d . . .
H27A H -0.1845 0.6699 0.2076 0.072 Uiso 1 1 calc R A .
C28A C -0.1247(3) 0.5359(3) 0.2350(3) 0.0778(15) Uani 1 1 d . A .
H28A H -0.0924 0.5580 0.2807 0.117 Uiso 1 1 calc R . .
H28B H -0.0851 0.4875 0.2138 0.117 Uiso 1 1 calc R . .
H28C H -0.1855 0.5059 0.2425 0.117 Uiso 1 1 calc R . .
C29A C -0.1946(3) 0.5936(5) 0.1132(4) 0.110(2) Uani 1 1 d . A .
H29A H -0.2044 0.6514 0.0824 0.165 Uiso 1 1 calc R . .
H29B H -0.2561 0.5651 0.1207 0.165 Uiso 1 1 calc R . .
H29C H -0.1570 0.5448 0.0906 0.165 Uiso 1 1 calc R . .
C9A C 0.5002(3) 0.0722(4) 0.2338(2) 0.0693(13) Uani 1 1 d . . .
H9AA H 0.5308 0.0087 0.2445 0.104 Uiso 1 1 calc R . .
H9AB H 0.4977 0.1092 0.2780 0.104 Uiso 1 1 calc R . .
H9AC H 0.5365 0.1094 0.2017 0.104 Uiso 1 1 calc R . .
S1B S 0.10327(7) 1.20249(7) 0.29369(7) 0.0573(3) Uani 1 1 d . . .
P1B P 0.39830(5) 0.64350(5) 0.35501(4) 0.02955(16) Uani 1 1 d . B .
O1B O 0.48950(16) 0.8833(2) 0.33899(14) 0.0495(6) Uani 1 1 d . . .
O2B O 0.43719(17) 0.8466(2) 0.43829(12) 0.0459(6) Uani 1 1 d . . .
O3B O 0.37340(15) 0.63444(17) 0.43294(10) 0.0373(5) Uani 1 1 d D . .
O4B O 0.51025(14) 0.64370(19) 0.35968(12) 0.0423(5) Uani 1 1 d . . .
O5B O 0.35331(13) 0.57529(16) 0.30143(11) 0.0311(4) Uani 1 1 d . . .
O6B O 0.12630(15) 0.7490(2) 0.43824(11) 0.0449(6) Uani 1 1 d . . .
O7B O 0.05102(15) 0.6564(2) 0.34918(12) 0.0478(6) Uani 1 1 d . . .
N1B N 0.43551(17) 0.8399(2) 0.37411(14) 0.0345(6) Uani 1 1 d . B .
N2B N 0.19659(16) 0.72028(18) 0.34057(13) 0.0295(5) Uani 1 1 d . . .
H2NB H 0.2054 0.6837 0.3035 0.035 Uiso 1 1 calc R . .
C1B C 0.36130(19) 0.7714(2) 0.33443(15) 0.0289(6) Uani 1 1 d . . .
C2B C 0.26618(19) 0.7953(2) 0.36389(14) 0.0280(6) Uani 1 1 d . B .
H2B H 0.2776 0.7918 0.4170 0.034 Uiso 1 1 calc R . .
C3B C 0.22988(19) 0.8986(2) 0.34436(15) 0.0294(6) Uani 1 1 d . . .
C4B C 0.1788(2) 0.9177(2) 0.27841(16) 0.0340(6) Uani 1 1 d . B .
H4BA H 0.1692 0.8668 0.2440 0.041 Uiso 1 1 calc R . .
C5B C 0.1421(2) 1.0102(3) 0.26276(18) 0.0399(7) Uani 1 1 d . . .
H5B H 0.1088 1.0228 0.2173 0.048 Uiso 1 1 calc R B .
C6B C 0.1537(2) 1.0848(3) 0.3130(2) 0.0413(8) Uani 1 1 d . B .
C7B C 0.2045(2) 1.0672(3) 0.3774(2) 0.0455(8) Uani 1 1 d . . .
H7BA H 0.2134 1.1185 0.4115 0.055 Uiso 1 1 calc R B .
C8B C 0.2438(2) 0.9746(3) 0.39376(18) 0.0407(7) Uani 1 1 d . B .
H8BA H 0.2799 0.9636 0.4384 0.049 Uiso 1 1 calc R . .
C10B C 0.1181(2) 0.7052(3) 0.37475(15) 0.0345(7) Uani 1 1 d . . .
C11B C 0.0467(3) 0.7521(4) 0.48179(19) 0.0624(12) Uani 1 1 d . . .
C12B C 0.0873(3) 0.8127(5) 0.5457(2) 0.0852(18) Uani 1 1 d . . .
H12D H 0.1032 0.8786 0.5298 0.128 Uiso 1 1 calc R . .
H12E H 0.1446 0.7808 0.5686 0.128 Uiso 1 1 calc R . .
H12F H 0.0402 0.8178 0.5797 0.128 Uiso 1 1 calc R . .
C13B C -0.0352(3) 0.8073(6) 0.4404(2) 0.095(2) Uani 1 1 d . . .
H13D H -0.0144 0.8737 0.4295 0.142 Uiso 1 1 calc R . .
H13E H -0.0884 0.8114 0.4692 0.142 Uiso 1 1 calc R . .
H13F H -0.0553 0.7724 0.3960 0.142 Uiso 1 1 calc R . .
C14B C 0.0190(4) 0.6492(6) 0.5020(3) 0.097(2) Uani 1 1 d . . .
H14D H -0.0072 0.6137 0.4592 0.145 Uiso 1 1 calc R . .
H14E H -0.0287 0.6529 0.5356 0.145 Uiso 1 1 calc R . .
H14F H 0.0751 0.6145 0.5243 0.145 Uiso 1 1 calc R . .
C15B C 0.3609(2) 0.7865(2) 0.25446(15) 0.0302(6) Uani 1 1 d . B .
H15D H 0.3417 0.8540 0.2421 0.045 Uiso 1 1 calc R . .
H15E H 0.3161 0.7405 0.2289 0.045 Uiso 1 1 calc R . .
H15F H 0.4246 0.7746 0.2410 0.045 Uiso 1 1 calc R . .
C16B C 0.3900(3) 0.5531(4) 0.4846(3) 0.0426(13) Uani 0.785(6) 1 d PD B 1
H16B H 0.4320 0.5028 0.4657 0.051 Uiso 0.785(6) 1 calc PR B 1
C17B C 0.2927(4) 0.5067(4) 0.4938(2) 0.0514(13) Uani 0.785(6) 1 d PD B 1
H17B H 0.2506 0.5598 0.5089 0.062 Uiso 0.785(6) 1 calc PR B 1
C18B C 0.3002(4) 0.4291(8) 0.5499(4) 0.088(2) Uani 0.785(6) 1 d PD B 1
H18G H 0.3298 0.4568 0.5948 0.132 Uiso 0.785(6) 1 calc PR B 1
H18H H 0.3389 0.3748 0.5353 0.132 Uiso 0.785(6) 1 calc PR B 1
H18I H 0.2367 0.4049 0.5563 0.132 Uiso 0.785(6) 1 calc PR B 1
C19B C 0.2460(4) 0.4639(6) 0.4243(3) 0.081(2) Uani 0.785(6) 1 d PD B 1
H19G H 0.2398 0.5152 0.3877 0.121 Uiso 0.785(6) 1 calc PR B 1
H19H H 0.1831 0.4387 0.4313 0.121 Uiso 0.785(6) 1 calc PR B 1
H19I H 0.2851 0.4102 0.4090 0.121 Uiso 0.785(6) 1 calc PR B 1
C20B C 0.4406(5) 0.5992(6) 0.5515(4) 0.0531(16) Uani 0.785(6) 1 d PD B 1
H20B H 0.4485 0.5464 0.5885 0.064 Uiso 0.785(6) 1 calc PR B 1
C21B C 0.5402(5) 0.6350(5) 0.5400(5) 0.0591(18) Uani 0.785(6) 1 d PD B 1
H21G H 0.5701 0.6654 0.5839 0.089 Uiso 0.785(6) 1 calc PR B 1
H21H H 0.5357 0.6833 0.5014 0.089 Uiso 0.785(6) 1 calc PR B 1
H21I H 0.5786 0.5791 0.5275 0.089 Uiso 0.785(6) 1 calc PR B 1
C22B C 0.3845(6) 0.6817(5) 0.5815(3) 0.0646(17) Uani 0.785(6) 1 d PD B 1
H22G H 0.4211 0.7089 0.6240 0.097 Uiso 0.785(6) 1 calc PR B 1
H22H H 0.3242 0.6558 0.5942 0.097 Uiso 0.785(6) 1 calc PR B 1
H22I H 0.3721 0.7334 0.5457 0.097 Uiso 0.785(6) 1 calc PR B 1
C16E C 0.4179(12) 0.5519(11) 0.4771(11) 0.0426(13) Uani 0.215(6) 1 d PD B 2
H16E H 0.4698 0.5234 0.4520 0.051 Uiso 0.215(6) 1 calc PR B 2
C17E C 0.3425(11) 0.4704(14) 0.4838(9) 0.0514(13) Uani 0.215(6) 1 d PD B 2
H17E H 0.3503 0.4155 0.4499 0.062 Uiso 0.215(6) 1 calc PR B 2
C18E C 0.3338(17) 0.431(3) 0.5582(15) 0.088(2) Uani 0.215(6) 1 d PD B 2
H18J H 0.2908 0.3745 0.5550 0.132 Uiso 0.215(6) 1 calc PR B 2
H18K H 0.3086 0.4826 0.5870 0.132 Uiso 0.215(6) 1 calc PR B 2
H18L H 0.3964 0.4107 0.5805 0.132 Uiso 0.215(6) 1 calc PR B 2
C19E C 0.2415(12) 0.5127(18) 0.4720(14) 0.081(2) Uani 0.215(6) 1 d PD B 2
H19J H 0.1953 0.4592 0.4720 0.121 Uiso 0.215(6) 1 calc PR B 2
H19K H 0.2326 0.5471 0.4263 0.121 Uiso 0.215(6) 1 calc PR B 2
H19L H 0.2321 0.5589 0.5104 0.121 Uiso 0.215(6) 1 calc PR B 2
C20E C 0.4616(19) 0.593(2) 0.5486(17) 0.0531(16) Uani 0.215(6) 1 d PD B 2
H20E H 0.4890 0.5367 0.5784 0.064 Uiso 0.215(6) 1 calc PR B 2
C21E C 0.542(2) 0.665(2) 0.538(2) 0.0591(18) Uani 0.215(6) 1 d PD B 2
H21J H 0.5944 0.6292 0.5201 0.089 Uiso 0.215(6) 1 calc PR B 2
H21K H 0.5638 0.6964 0.5831 0.089 Uiso 0.215(6) 1 calc PR B 2
H21L H 0.5181 0.7150 0.5030 0.089 Uiso 0.215(6) 1 calc PR B 2
C22E C 0.385(2) 0.6408(19) 0.5866(14) 0.0646(17) Uani 0.215(6) 1 d PD B 2
H22J H 0.3328 0.5944 0.5894 0.097 Uiso 0.215(6) 1 calc PR B 2
H22K H 0.3613 0.6993 0.5601 0.097 Uiso 0.215(6) 1 calc PR B 2
H22L H 0.4114 0.6598 0.6347 0.097 Uiso 0.215(6) 1 calc PR B 2
C23B C 0.5595(2) 0.5940(3) 0.3035(2) 0.0453(8) Uani 1 1 d . B .
H23B H 0.5164 0.5981 0.2580 0.054 Uiso 1 1 calc R . .
C24B C 0.5718(3) 0.4847(3) 0.3223(2) 0.0568(10) Uani 1 1 d . . .
H24B H 0.5099 0.4609 0.3365 0.068 Uiso 1 1 calc R B .
C25B C 0.6460(4) 0.4625(4) 0.3824(3) 0.0890(17) Uani 1 1 d . B .
H25D H 0.6325 0.4991 0.4248 0.134 Uiso 1 1 calc R . .
H25E H 0.7083 0.4817 0.3693 0.134 Uiso 1 1 calc R . .
H25F H 0.6459 0.3919 0.3927 0.134 Uiso 1 1 calc R . .
C26B C 0.5909(3) 0.4270(3) 0.2548(3) 0.0673(12) Uani 1 1 d . B .
H26D H 0.5419 0.4428 0.2158 0.101 Uiso 1 1 calc R . .
H26E H 0.5898 0.3564 0.2647 0.101 Uiso 1 1 calc R . .
H26F H 0.6533 0.4452 0.2413 0.101 Uiso 1 1 calc R . .
C27B C 0.6494(2) 0.6558(3) 0.2933(3) 0.0642(12) Uani 1 1 d . . .
H27B H 0.6943 0.6105 0.2724 0.077 Uiso 1 1 calc R B .
C28B C 0.6272(3) 0.7373(4) 0.2397(3) 0.0780(15) Uani 1 1 d . B .
H28D H 0.6849 0.7750 0.2348 0.117 Uiso 1 1 calc R . .
H28E H 0.5790 0.7808 0.2560 0.117 Uiso 1 1 calc R . .
H28F H 0.6032 0.7090 0.1936 0.117 Uiso 1 1 calc R . .
C29B C 0.7011(3) 0.6948(5) 0.3612(4) 0.0988(19) Uani 1 1 d . B .
H29D H 0.7568 0.7320 0.3503 0.148 Uiso 1 1 calc R . .
H29E H 0.7212 0.6399 0.3928 0.148 Uiso 1 1 calc R . .
H29F H 0.6589 0.7380 0.3846 0.148 Uiso 1 1 calc R . .
C30B C -0.0203(2) 1.1789(3) 0.28921(17) 0.0429(8) Uani 1 1 d . . .
C31B C -0.0596(2) 1.0923(3) 0.31011(18) 0.0454(8) Uani 1 1 d . . .
H31A H -0.0196 1.0398 0.3277 0.054 Uiso 1 1 calc R . .
C32B C -0.1573(3) 1.0819(3) 0.3054(2) 0.0593(10) Uani 1 1 d . . .
H32A H -0.1842 1.0222 0.3197 0.071 Uiso 1 1 calc R . .
C33B C -0.2160(3) 1.1593(4) 0.2797(2) 0.0710(14) Uani 1 1 d . . .
H33A H -0.2829 1.1521 0.2761 0.085 Uiso 1 1 calc R . .
C34B C -0.1766(3) 1.2466(4) 0.2594(2) 0.0654(12) Uani 1 1 d . . .
H34A H -0.2163 1.2994 0.2421 0.079 Uiso 1 1 calc R . .
C35B C -0.0796(3) 1.2560(3) 0.26462(18) 0.0529(9) Uani 1 1 d . . .
H35A H -0.0526 1.3161 0.2512 0.063 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
S1A 0.0424(5) 0.0324(5) 0.1283(10) 0.0150(6) 0.0150(6) 0.0046(4)
P1A 0.0212(3) 0.0286(4) 0.0301(3) -0.0020(3) -0.0016(2) 0.0003(3)
O1A 0.0388(12) 0.0453(14) 0.0392(12) -0.0098(10) -0.0090(9) -0.0049(10)
O2A 0.0428(13) 0.0545(16) 0.0600(15) -0.0130(13) 0.0099(11) -0.0263(12)
O3A 0.0373(10) 0.0307(11) 0.0295(9) 0.0007(9) -0.0019(8) 0.0040(9)
O4A 0.0213(9) 0.0347(11) 0.0464(11) -0.0090(10) -0.0015(8) 0.0018(9)
O5A 0.0253(9) 0.0316(11) 0.0297(10) -0.0023(8) 0.0012(7) -0.0029(8)
O6A 0.0400(13) 0.0664(17) 0.0486(13) -0.0144(12) 0.0199(10) -0.0120(12)
O7A 0.0398(13) 0.081(2) 0.0635(15) -0.0208(15) 0.0204(11) -0.0283(14)
N1A 0.0256(12) 0.0277(13) 0.0445(15) -0.0049(11) -0.0008(11) -0.0005(10)
N2A 0.0241(11) 0.0302(13) 0.0339(12) -0.0029(10) 0.0040(9) -0.0017(10)
C1A 0.0194(12) 0.0282(15) 0.0333(14) -0.0038(11) -0.0024(10) -0.0006(11)
C2A 0.0208(13) 0.0302(15) 0.0345(14) -0.0045(12) 0.0007(11) -0.0009(11)
C3A 0.0229(13) 0.0302(16) 0.0379(15) -0.0008(12) 0.0026(11) 0.0014(11)
C4A 0.0310(15) 0.0371(18) 0.0432(17) -0.0026(14) 0.0005(13) 0.0003(13)
C5A 0.0379(18) 0.043(2) 0.054(2) 0.0084(16) -0.0031(15) 0.0013(15)
C6A 0.0289(15) 0.0326(18) 0.072(2) 0.0058(16) 0.0084(15) 0.0019(13)
C7A 0.0328(16) 0.0374(18) 0.069(2) -0.0119(17) -0.0014(15) 0.0004(14)
C8A 0.0339(16) 0.0373(18) 0.0542(19) -0.0061(15) -0.0056(14) 0.0033(14)
C10A 0.0347(16) 0.047(2) 0.0444(17) -0.0037(15) 0.0112(13) -0.0038(15)
C11A 0.053(2) 0.115(4) 0.059(2) -0.022(3) 0.032(2) -0.013(3)
C12A 0.112(5) 0.129(6) 0.094(4) -0.002(4) 0.064(4) -0.041(4)
C13A 0.078(3) 0.135(5) 0.061(3) -0.043(3) 0.034(2) -0.023(3)
C14A 0.054(3) 0.202(8) 0.096(4) -0.061(5) 0.023(3) 0.013(4)
C15A 0.0260(13) 0.0320(15) 0.0355(15) 0.0033(12) 0.0036(11) -0.0023(12)
C16A 0.050(2) 0.0339(18) 0.0337(16) 0.0046(14) -0.0047(14) 0.0073(15)
C17A 0.079(4) 0.052(5) 0.021(4) -0.001(3) -0.002(3) -0.023(4)
C18A 0.104(5) 0.094(5) 0.044(3) 0.020(3) -0.026(3) -0.070(4)
C19A 0.119(13) 0.103(9) 0.105(5) 0.053(5) -0.033(5) -0.036(9)
C20A 0.058(5) 0.042(2) 0.0340(18) 0.0029(15) -0.013(3) 0.007(4)
C21A 0.063(6) 0.061(5) 0.038(2) -0.001(3) 0.007(5) -0.001(5)
C22A 0.041(5) 0.080(5) 0.050(4) -0.025(3) -0.015(4) 0.015(4)
C16D 0.050(2) 0.0339(18) 0.0337(16) 0.0046(14) -0.0047(14) 0.0073(15)
C17D 0.079(4) 0.052(5) 0.021(4) -0.001(3) -0.002(3) -0.023(4)
C18D 0.104(5) 0.094(5) 0.044(3) 0.020(3) -0.026(3) -0.070(4)
C19D 0.119(13) 0.103(9) 0.105(5) 0.053(5) -0.033(5) -0.036(9)
C20D 0.058(5) 0.042(2) 0.0340(18) 0.0029(15) -0.013(3) 0.007(4)
C21D 0.063(6) 0.061(5) 0.038(2) -0.001(3) 0.007(5) -0.001(5)
C22D 0.041(5) 0.080(5) 0.050(4) -0.025(3) -0.015(4) 0.015(4)
C23A 0.0253(14) 0.0405(18) 0.0525(19) -0.0032(14) 0.0087(13) 0.0042(13)
C24A 0.0445(19) 0.0402(19) 0.053(2) -0.0007(16) 0.0090(15) 0.0074(15)
C25A 0.092(3) 0.084(4) 0.056(2) 0.001(2) -0.004(2) 0.046(3)
C26A 0.051(2) 0.052(2) 0.057(2) -0.0066(18) 0.0127(17) 0.0094(17)
C27A 0.0277(16) 0.045(2) 0.108(3) -0.009(2) 0.0170(18) -0.0024(15)
C28A 0.048(2) 0.042(2) 0.150(5) 0.001(3) 0.044(3) -0.0084(18)
C29A 0.046(3) 0.114(5) 0.162(6) -0.018(4) -0.021(3) -0.038(3)
C9A 0.078(3) 0.061(3) 0.063(3) 0.000(2) -0.021(2) 0.026(2)
S1B 0.0448(5) 0.0298(4) 0.0968(8) 0.0101(5) 0.0053(5) 0.0074(4)
P1B 0.0217(3) 0.0301(4) 0.0352(4) -0.0009(3) -0.0040(3) 0.0028(3)
O1B 0.0348(12) 0.0509(15) 0.0627(15) -0.0056(13) 0.0043(11) -0.0164(11)
O2B 0.0400(12) 0.0537(15) 0.0410(13) -0.0095(11) -0.0090(10) -0.0001(11)
O3B 0.0415(11) 0.0380(12) 0.0299(10) 0.0054(10) -0.0075(8) 0.0078(10)
O4B 0.0222(9) 0.0413(13) 0.0605(13) -0.0123(11) -0.0084(9) 0.0063(9)
O5B 0.0246(9) 0.0306(11) 0.0372(11) -0.0017(9) -0.0001(8) -0.0004(8)
O6B 0.0317(11) 0.0722(17) 0.0316(11) -0.0009(11) 0.0076(9) -0.0005(11)
O7B 0.0306(11) 0.0658(17) 0.0472(12) 0.0000(12) 0.0049(9) -0.0131(11)
N1B 0.0266(12) 0.0322(14) 0.0429(15) -0.0035(11) -0.0045(11) 0.0011(11)
N2B 0.0256(11) 0.0308(13) 0.0323(12) -0.0005(10) 0.0042(9) -0.0008(10)
C1B 0.0224(13) 0.0288(15) 0.0348(15) -0.0019(12) -0.0002(11) -0.0029(11)
C2B 0.0251(13) 0.0320(15) 0.0256(13) 0.0004(11) -0.0022(10) 0.0025(12)
C3B 0.0204(13) 0.0343(16) 0.0332(14) -0.0022(12) 0.0020(10) 0.0012(11)
C4B 0.0310(15) 0.0336(16) 0.0363(15) 0.0031(13) -0.0007(12) 0.0052(13)
C5B 0.0340(16) 0.0416(19) 0.0435(17) 0.0064(14) 0.0011(13) 0.0082(14)
C6B 0.0311(15) 0.0289(17) 0.063(2) 0.0053(15) 0.0004(14) 0.0053(13)
C7B 0.0370(17) 0.0358(19) 0.063(2) -0.0121(16) 0.0005(15) 0.0024(14)
C8B 0.0332(16) 0.0408(19) 0.0457(18) -0.0078(15) -0.0068(13) 0.0044(14)
C10B 0.0262(14) 0.0450(18) 0.0320(14) 0.0078(13) 0.0027(11) 0.0013(13)
C11B 0.0362(18) 0.116(4) 0.0371(18) 0.003(2) 0.0132(14) 0.000(2)
C12B 0.070(3) 0.148(5) 0.040(2) -0.015(3) 0.018(2) 0.011(3)
C13B 0.049(2) 0.179(6) 0.058(3) -0.006(3) 0.0118(19) 0.041(3)
C14B 0.080(3) 0.157(6) 0.057(2) 0.020(3) 0.027(2) -0.041(4)
C15B 0.0249(13) 0.0333(16) 0.0325(14) -0.0004(12) 0.0039(11) -0.0025(12)
C16B 0.046(3) 0.040(2) 0.040(2) 0.0133(17) -0.007(2) 0.003(2)
C17B 0.040(3) 0.066(3) 0.047(2) 0.021(2) -0.004(2) 0.000(2)
C18B 0.038(4) 0.125(6) 0.095(4) 0.043(4) -0.017(3) -0.009(5)
C19B 0.064(3) 0.102(5) 0.069(4) 0.040(4) -0.022(3) -0.049(3)
C20B 0.063(4) 0.054(3) 0.038(2) 0.0054(18) -0.014(3) 0.014(3)
C21B 0.059(2) 0.052(5) 0.059(2) -0.007(4) -0.0247(19) 0.010(3)
C22B 0.093(4) 0.060(4) 0.039(2) 0.001(3) 0.000(2) 0.030(4)
C16E 0.046(3) 0.040(2) 0.040(2) 0.0133(17) -0.007(2) 0.003(2)
C17E 0.040(3) 0.066(3) 0.047(2) 0.021(2) -0.004(2) 0.000(2)
C18E 0.038(4) 0.125(6) 0.095(4) 0.043(4) -0.017(3) -0.009(5)
C19E 0.064(3) 0.102(5) 0.069(4) 0.040(4) -0.022(3) -0.049(3)
C20E 0.063(4) 0.054(3) 0.038(2) 0.0054(18) -0.014(3) 0.014(3)
C21E 0.059(2) 0.052(5) 0.059(2) -0.007(4) -0.0247(19) 0.010(3)
C22E 0.093(4) 0.060(4) 0.039(2) 0.001(3) 0.000(2) 0.030(4)
C23B 0.0242(15) 0.0407(19) 0.072(2) -0.0114(16) 0.0075(14) 0.0011(13)
C24B 0.0383(18) 0.045(2) 0.087(3) -0.008(2) 0.0069(18) 0.0109(16)
C25B 0.090(4) 0.066(3) 0.104(4) 0.002(3) -0.022(3) 0.027(3)
C26B 0.050(2) 0.054(3) 0.101(3) -0.021(2) 0.020(2) 0.0022(19)
C27B 0.0238(15) 0.061(3) 0.108(3) -0.017(2) 0.0091(18) 0.0019(17)
C28B 0.041(2) 0.053(3) 0.146(5) 0.004(3) 0.033(3) -0.0037(19)
C29B 0.044(2) 0.093(4) 0.157(5) -0.033(4) -0.005(3) -0.016(3)
C30B 0.0436(17) 0.049(2) 0.0361(16) 0.0006(14) 0.0058(13) 0.0144(15)
C31B 0.0447(18) 0.0487(19) 0.0431(18) 0.0027(15) 0.0064(14) 0.0094(15)
C32B 0.055(2) 0.073(3) 0.052(2) -0.0050(19) 0.0169(17) -0.003(2)
C33B 0.0401(19) 0.116(4) 0.058(2) -0.014(3) 0.0102(17) 0.017(2)
C34B 0.058(2) 0.087(3) 0.052(2) 0.010(2) 0.0107(18) 0.033(2)
C35B 0.062(2) 0.058(2) 0.0408(18) 0.0106(16) 0.0114(16) 0.0274(18)

_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
S1A C6A 1.772(4) . ?
S1A C9A 1.793(4) . ?
P1A O5A 1.477(2) . ?
P1A O3A 1.552(2) . ?
P1A O4A 1.5733(19) . ?
P1A C1A 1.851(3) . ?
O1A N1A 1.224(3) . ?
O2A N1A 1.203(3) . ?
O3A C16D 1.485(7) . ?
O3A C16A 1.487(5) . ?
O4A C23A 1.481(4) . ?
O6A C10A 1.344(4) . ?
O6A C11A 1.489(4) . ?
O7A C10A 1.211(4) . ?
N1A C1A 1.538(4) . ?
N2A C10A 1.358(4) . ?
N2A C2A 1.464(4) . ?
N2A H2NA 0.8800 . ?
C1A C15A 1.519(4) . ?
C1A C2A 1.561(4) . ?
C2A C3A 1.521(4) . ?
C2A H2A 1.0000 . ?
C3A C8A 1.382(5) . ?
C3A C4A 1.387(4) . ?
C4A C5A 1.387(5) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.388(5) . ?
C5A H5A 0.9500 . ?
C6A C7A 1.380(5) . ?
C7A C8A 1.386(5) . ?
C7A H7AA 0.9500 . ?
C8A H8AA 0.9500 . ?
C11A C14A 1.470(8) . ?
C11A C12A 1.532(9) . ?
C11A C13A 1.534(7) . ?
C12A H12A 0.9800 . ?
C12A H12B 0.9800 . ?
C12A H12C 0.9800 . ?
C13A H13A 0.9800 . ?
C13A H13B 0.9800 . ?
C13A H13C 0.9800 . ?
C14A H14A 0.9800 . ?
C14A H14B 0.9800 . ?
C14A H14C 0.9800 . ?
C15A H15A 0.9800 . ?
C15A H15B 0.9800 . ?
C15A H15C 0.9800 . ?
C16A C17A 1.539(10) . ?
C16A C20A 1.540(8) . ?
C16A H16A 1.0000 . ?
C17A C18A 1.532(9) . ?
C17A C19A 1.553(14) . ?
C17A H17A 1.0000 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A C22A 1.507(9) . ?
C20A C21A 1.519(9) . ?
C20A H20A 1.0000 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A H22A 0.9800 . ?
C22A H22B 0.9800 . ?
C22A H22C 0.9800 . ?
C16D C20D 1.531(14) . ?
C16D C17D 1.547(14) . ?
C16D H16D 1.0000 . ?
C17D C18D 1.555(17) . ?
C17D C19D 1.562(16) . ?
C17D H17D 1.0000 . ?
C18D H18D 0.9800 . ?
C18D H18E 0.9800 . ?
C18D H18F 0.9800 . ?
C19D H19D 0.9800 . ?
C19D H19E 0.9800 . ?
C19D H19F 0.9800 . ?
C20D C22D 1.505(15) . ?
C20D C21D 1.521(15) . ?
C20D H20D 1.0000 . ?
C21D H21D 0.9800 . ?
C21D H21E 0.9800 . ?
C21D H21F 0.9800 . ?
C22D H22D 0.9800 . ?
C22D H22E 0.9800 . ?
C22D H22F 0.9800 . ?
C23A C24A 1.523(5) . ?
C23A C27A 1.524(5) . ?
C23A H23A 1.0000 . ?
C24A C25A 1.510(5) . ?
C24A C26A 1.524(5) . ?
C24A H24A 1.0000 . ?
C25A H25A 0.9800 . ?
C25A H25B 0.9800 . ?
C25A H25C 0.9800 . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A C28A 1.528(7) . ?
C27A C29A 1.531(7) . ?
C27A H27A 1.0000 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
S1B C30B 1.776(4) . ?
S1B C6B 1.777(3) . ?
P1B O5B 1.467(2) . ?
P1B O3B 1.558(2) . ?
P1B O4B 1.582(2) . ?
P1B C1B 1.848(3) . ?
O1B N1B 1.221(4) . ?
O2B N1B 1.215(3) . ?
O3B C16B 1.478(4) . ?
O3B C16E 1.498(8) . ?
O4B C23B 1.498(4) . ?
O6B C10B 1.334(4) . ?
O6B C11B 1.472(4) . ?
O7B C10B 1.216(4) . ?
N1B C1B 1.538(4) . ?
N2B C10B 1.364(4) . ?
N2B C2B 1.455(4) . ?
N2B H2NB 0.8800 . ?
C1B C15B 1.525(4) . ?
C1B C2B 1.552(4) . ?
C2B C3B 1.529(4) . ?
C2B H2B 1.0000 . ?
C3B C8B 1.394(5) . ?
C3B C4B 1.395(4) . ?
C4B C5B 1.382(5) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.388(5) . ?
C5B H5B 0.9500 . ?
C6B C7B 1.367(5) . ?
C7B C8B 1.399(5) . ?
C7B H7BA 0.9500 . ?
C8B H8BA 0.9500 . ?
C11B C14B 1.515(9) . ?
C11B C12B 1.522(7) . ?
C11B C13B 1.525(6) . ?
C12B H12D 0.9800 . ?
C12B H12E 0.9800 . ?
C12B H12F 0.9800 . ?
C13B H13D 0.9800 . ?
C13B H13E 0.9800 . ?
C13B H13F 0.9800 . ?
C14B H14D 0.9800 . ?
C14B H14E 0.9800 . ?
C14B H14F 0.9800 . ?
C15B H15D 0.9800 . ?
C15B H15E 0.9800 . ?
C15B H15F 0.9800 . ?
C16B C20B 1.519(6) . ?
C16B C17B 1.547(7) . ?
C16B H16B 1.0000 . ?
C17B C18B 1.491(8) . ?
C17B C19B 1.521(8) . ?
C17B H17B 1.0000 . ?
C18B H18G 0.9800 . ?
C18B H18H 0.9800 . ?
C18B H18I 0.9800 . ?
C19B H19G 0.9800 . ?
C19B H19H 0.9800 . ?
C19B H19I 0.9800 . ?
C20B C22B 1.523(7) . ?
C20B C21B 1.535(8) . ?
C20B H20B 1.0000 . ?
C21B H21G 0.9800 . ?
C21B H21H 0.9800 . ?
C21B H21I 0.9800 . ?
C22B H22G 0.9800 . ?
C22B H22H 0.9800 . ?
C22B H22I 0.9800 . ?
C16E C20E 1.528(17) . ?
C16E C17E 1.556(16) . ?
C16E H16E 1.0000 . ?
C17E C18E 1.524(17) . ?
C17E C19E 1.539(17) . ?
C17E H17E 1.0000 . ?
C18E H18J 0.9800 . ?
C18E H18K 0.9800 . ?
C18E H18L 0.9800 . ?
C19E H19J 0.9800 . ?
C19E H19K 0.9800 . ?
C19E H19L 0.9800 . ?
C20E C22E 1.518(18) . ?
C20E C21E 1.534(18) . ?
C20E H20E 1.0000 . ?
C21E H21J 0.9800 . ?
C21E H21K 0.9800 . ?
C21E H21L 0.9800 . ?
C22E H22J 0.9800 . ?
C22E H22K 0.9800 . ?
C22E H22L 0.9800 . ?
C23B C24B 1.536(6) . ?
C23B C27B 1.557(5) . ?
C23B H23B 1.0000 . ?
C24B C25B 1.493(6) . ?
C24B C26B 1.548(6) . ?
C24B H24B 1.0000 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B C29B 1.503(7) . ?
C27B C28B 1.513(7) . ?
C27B H27B 1.0000 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B C31B 1.381(5) . ?
C30B C35B 1.393(5) . ?
C31B C32B 1.387(5) . ?
C31B H31A 0.9500 . ?
C32B C33B 1.398(6) . ?
C32B H32A 0.9500 . ?
C33B C34B 1.385(7) . ?
C33B H33A 0.9500 . ?
C34B C35B 1.377(6) . ?
C34B H34A 0.9500 . ?
C35B H35A 0.9500 . ?

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
C6A S1A C9A 102.00(19) . . ?
O5A P1A O3A 118.14(12) . . ?
O5A P1A O4A 113.18(11) . . ?
O3A P1A O4A 105.86(11) . . ?
O5A P1A C1A 110.63(12) . . ?
O3A P1A C1A 101.77(12) . . ?
O4A P1A C1A 106.06(13) . . ?
C16D O3A C16A 2.5(11) . . ?
C16D O3A P1A 127.2(12) . . ?
C16A O3A P1A 128.3(6) . . ?
C23A O4A P1A 121.28(18) . . ?
C10A O6A C11A 120.4(3) . . ?
O2A N1A O1A 123.9(3) . . ?
O2A N1A C1A 118.4(2) . . ?
O1A N1A C1A 117.8(2) . . ?
C10A N2A C2A 121.9(3) . . ?
C10A N2A H2NA 119.1 . . ?
C2A N2A H2NA 119.1 . . ?
C15A C1A N1A 108.9(2) . . ?
C15A C1A C2A 114.5(2) . . ?
N1A C1A C2A 105.4(2) . . ?
C15A C1A P1A 108.5(2) . . ?
N1A C1A P1A 107.54(18) . . ?
C2A C1A P1A 111.6(2) . . ?
N2A C2A C3A 112.5(2) . . ?
N2A C2A C1A 108.3(2) . . ?
C3A C2A C1A 112.9(2) . . ?
N2A C2A H2A 107.6 . . ?
C3A C2A H2A 107.6 . . ?
C1A C2A H2A 107.6 . . ?
C8A C3A C4A 118.5(3) . . ?
C8A C3A C2A 119.6(3) . . ?
C4A C3A C2A 121.8(3) . . ?
C3A C4A C5A 120.2(3) . . ?
C3A C4A H4A 119.9 . . ?
C5A C4A H4A 119.9 . . ?
C4A C5A C6A 120.6(3) . . ?
C4A C5A H5A 119.7 . . ?
C6A C5A H5A 119.7 . . ?
C7A C6A C5A 119.4(3) . . ?
C7A C6A S1A 117.3(3) . . ?
C5A C6A S1A 123.3(3) . . ?
C6A C7A C8A 119.5(3) . . ?
C6A C7A H7AA 120.2 . . ?
C8A C7A H7AA 120.2 . . ?
C3A C8A C7A 121.7(3) . . ?
C3A C8A H8AA 119.2 . . ?
C7A C8A H8AA 119.2 . . ?
O7A C10A O6A 125.9(3) . . ?
O7A C10A N2A 122.7(3) . . ?
O6A C10A N2A 111.4(3) . . ?
C14A C11A O6A 109.1(4) . . ?
C14A C11A C12A 113.4(5) . . ?
O6A C11A C12A 110.1(4) . . ?
C14A C11A C13A 110.9(5) . . ?
O6A C11A C13A 100.9(3) . . ?
C12A C11A C13A 111.6(5) . . ?
C11A C12A H12A 109.5 . . ?
C11A C12A H12B 109.5 . . ?
H12A C12A H12B 109.5 . . ?
C11A C12A H12C 109.5 . . ?
H12A C12A H12C 109.5 . . ?
H12B C12A H12C 109.5 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13B 109.5 . . ?
H13A C13A H13B 109.5 . . ?
C11A C13A H13C 109.5 . . ?
H13A C13A H13C 109.5 . . ?
H13B C13A H13C 109.5 . . ?
C11A C14A H14A 109.5 . . ?
C11A C14A H14B 109.5 . . ?
H14A C14A H14B 109.5 . . ?
C11A C14A H14C 109.5 . . ?
H14A C14A H14C 109.5 . . ?
H14B C14A H14C 109.5 . . ?
C1A C15A H15A 109.5 . . ?
C1A C15A H15B 109.5 . . ?
H15A C15A H15B 109.5 . . ?
C1A C15A H15C 109.5 . . ?
H15A C15A H15C 109.5 . . ?
H15B C15A H15C 109.5 . . ?
O3A C16A C17A 106.5(8) . . ?
O3A C16A C20A 106.5(9) . . ?
C17A C16A C20A 115.5(8) . . ?
O3A C16A H16A 109.4 . . ?
C17A C16A H16A 109.4 . . ?
C20A C16A H16A 109.4 . . ?
C18A C17A C16A 111.7(7) . . ?
C18A C17A C19A 107.6(10) . . ?
C16A C17A C19A 108.9(11) . . ?
C18A C17A H17A 109.5 . . ?
C16A C17A H17A 109.5 . . ?
C19A C17A H17A 109.5 . . ?
C17A C18A H18A 109.5 . . ?
C17A C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C17A C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C17A C19A H19A 109.5 . . ?
C17A C19A H19B 109.5 . . ?
H19A C19A H19B 109.5 . . ?
C17A C19A H19C 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C22A C20A C21A 112.2(8) . . ?
C22A C20A C16A 112.4(9) . . ?
C21A C20A C16A 111.8(9) . . ?
C22A C20A H20A 106.7 . . ?
C21A C20A H20A 106.7 . . ?
C16A C20A H20A 106.7 . . ?
C20A C21A H21A 109.5 . . ?
C20A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C20A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C20A C22A H22A 109.5 . . ?
C20A C22A H22B 109.5 . . ?
H22A C22A H22B 109.5 . . ?
C20A C22A H22C 109.5 . . ?
H22A C22A H22C 109.5 . . ?
H22B C22A H22C 109.5 . . ?
O3A C16D C20D 104.5(19) . . ?
O3A C16D C17D 110.9(14) . . ?
C20D C16D C17D 120.7(16) . . ?
O3A C16D H16D 106.6 . . ?
C20D C16D H16D 106.6 . . ?
C17D C16D H16D 106.6 . . ?
C16D C17D C18D 105.5(14) . . ?
C16D C17D C19D 106.6(18) . . ?
C18D C17D C19D 107(2) . . ?
C16D C17D H17D 112.4 . . ?
C18D C17D H17D 112.4 . . ?
C19D C17D H17D 112.4 . . ?
C17D C18D H18D 109.5 . . ?
C17D C18D H18E 109.5 . . ?
H18D C18D H18E 109.5 . . ?
C17D C18D H18F 109.5 . . ?
H18D C18D H18F 109.5 . . ?
H18E C18D H18F 109.5 . . ?
C17D C19D H19D 109.5 . . ?
C17D C19D H19E 109.5 . . ?
H19D C19D H19E 109.5 . . ?
C17D C19D H19F 109.5 . . ?
H19D C19D H19F 109.5 . . ?
H19E C19D H19F 109.5 . . ?
C22D C20D C21D 111.4(16) . . ?
C22D C20D C16D 112.1(18) . . ?
C21D C20D C16D 112.3(19) . . ?
C22D C20D H20D 106.9 . . ?
C21D C20D H20D 106.9 . . ?
C16D C20D H20D 106.9 . . ?
C20D C21D H21D 109.5 . . ?
C20D C21D H21E 109.5 . . ?
H21D C21D H21E 109.5 . . ?
C20D C21D H21F 109.5 . . ?
H21D C21D H21F 109.5 . . ?
H21E C21D H21F 109.5 . . ?
C20D C22D H22D 109.5 . . ?
C20D C22D H22E 109.5 . . ?
H22D C22D H22E 109.5 . . ?
C20D C22D H22F 109.5 . . ?
H22D C22D H22F 109.5 . . ?
H22E C22D H22F 109.5 . . ?
O4A C23A C24A 109.6(3) . . ?
O4A C23A C27A 108.1(3) . . ?
C24A C23A C27A 117.3(3) . . ?
O4A C23A H23A 107.1 . . ?
C24A C23A H23A 107.1 . . ?
C27A C23A H23A 107.1 . . ?
C25A C24A C23A 114.8(4) . . ?
C25A C24A C26A 111.0(3) . . ?
C23A C24A C26A 110.1(3) . . ?
C25A C24A H24A 106.8 . . ?
C23A C24A H24A 106.8 . . ?
C26A C24A H24A 106.8 . . ?
C24A C25A H25A 109.5 . . ?
C24A C25A H25B 109.5 . . ?
H25A C25A H25B 109.5 . . ?
C24A C25A H25C 109.5 . . ?
H25A C25A H25C 109.5 . . ?
H25B C25A H25C 109.5 . . ?
C24A C26A H26A 109.5 . . ?
C24A C26A H26B 109.5 . . ?
H26A C26A H26B 109.5 . . ?
C24A C26A H26C 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C23A C27A C28A 110.0(3) . . ?
C23A C27A C29A 114.3(4) . . ?
C28A C27A C29A 111.6(4) . . ?
C23A C27A H27A 106.8 . . ?
C28A C27A H27A 106.8 . . ?
C29A C27A H27A 106.8 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
H28A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
H29A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
S1A C9A H9AA 109.5 . . ?
S1A C9A H9AB 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
S1A C9A H9AC 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C30B S1B C6B 102.69(17) . . ?
O5B P1B O3B 118.42(13) . . ?
O5B P1B O4B 113.40(12) . . ?
O3B P1B O4B 106.23(12) . . ?
O5B P1B C1B 111.06(12) . . ?
O3B P1B C1B 100.64(12) . . ?
O4B P1B C1B 105.68(13) . . ?
C16B O3B C16E 16.8(8) . . ?
C16B O3B P1B 130.4(3) . . ?
C16E O3B P1B 117.5(10) . . ?
C23B O4B P1B 120.36(19) . . ?
C10B O6B C11B 121.4(3) . . ?
O2B N1B O1B 124.3(3) . . ?
O2B N1B C1B 118.0(3) . . ?
O1B N1B C1B 117.7(2) . . ?
C10B N2B C2B 121.7(3) . . ?
C10B N2B H2NB 119.2 . . ?
C2B N2B H2NB 119.2 . . ?
C15B C1B N1B 109.2(2) . . ?
C15B C1B C2B 114.8(2) . . ?
N1B C1B C2B 105.9(2) . . ?
C15B C1B P1B 107.8(2) . . ?
N1B C1B P1B 107.77(18) . . ?
C2B C1B P1B 111.1(2) . . ?
N2B C2B C3B 111.9(2) . . ?
N2B C2B C1B 109.4(2) . . ?
C3B C2B C1B 112.9(2) . . ?
N2B C2B H2B 107.4 . . ?
C3B C2B H2B 107.4 . . ?
C1B C2B H2B 107.4 . . ?
C8B C3B C4B 118.8(3) . . ?
C8B C3B C2B 120.2(3) . . ?
C4B C3B C2B 121.0(3) . . ?
C5B C4B C3B 120.5(3) . . ?
C5B C4B H4BA 119.8 . . ?
C3B C4B H4BA 119.8 . . ?
C4B C5B C6B 120.5(3) . . ?
C4B C5B H5B 119.8 . . ?
C6B C5B H5B 119.8 . . ?
C7B C6B C5B 119.5(3) . . ?
C7B C6B S1B 120.1(3) . . ?
C5B C6B S1B 120.4(3) . . ?
C6B C7B C8B 120.9(3) . . ?
C6B C7B H7BA 119.5 . . ?
C8B C7B H7BA 119.5 . . ?
C3B C8B C7B 119.8(3) . . ?
C3B C8B H8BA 120.1 . . ?
C7B C8B H8BA 120.1 . . ?
O7B C10B O6B 126.0(3) . . ?
O7B C10B N2B 122.6(3) . . ?
O6B C10B N2B 111.4(3) . . ?
O6B C11B C14B 110.6(4) . . ?
O6B C11B C12B 102.3(3) . . ?
C14B C11B C12B 112.8(4) . . ?
O6B C11B C13B 108.4(3) . . ?
C14B C11B C13B 112.4(5) . . ?
C12B C11B C13B 109.8(5) . . ?
C11B C12B H12D 109.5 . . ?
C11B C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C11B C12B H12F 109.5 . . ?
H12D C12B H12F 109.5 . . ?
H12E C12B H12F 109.5 . . ?
C11B C13B H13D 109.5 . . ?
C11B C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
C11B C13B H13F 109.5 . . ?
H13D C13B H13F 109.5 . . ?
H13E C13B H13F 109.5 . . ?
C11B C14B H14D 109.5 . . ?
C11B C14B H14E 109.5 . . ?
H14D C14B H14E 109.5 . . ?
C11B C14B H14F 109.5 . . ?
H14D C14B H14F 109.5 . . ?
H14E C14B H14F 109.5 . . ?
C1B C15B H15D 109.5 . . ?
C1B C15B H15E 109.5 . . ?
H15D C15B H15E 109.5 . . ?
C1B C15B H15F 109.5 . . ?
H15D C15B H15F 109.5 . . ?
H15E C15B H15F 109.5 . . ?
O3B C16B C20B 105.5(5) . . ?
O3B C16B C17B 107.6(3) . . ?
C20B C16B C17B 114.8(4) . . ?
O3B C16B H16B 109.6 . . ?
C20B C16B H16B 109.6 . . ?
C17B C16B H16B 109.6 . . ?
C18B C17B C19B 109.4(6) . . ?
C18B C17B C16B 112.1(4) . . ?
C19B C17B C16B 111.6(4) . . ?
C18B C17B H17B 107.9 . . ?
C19B C17B H17B 107.9 . . ?
C16B C17B H17B 107.9 . . ?
C17B C18B H18G 109.5 . . ?
C17B C18B H18H 109.5 . . ?
H18G C18B H18H 109.5 . . ?
C17B C18B H18I 109.5 . . ?
H18G C18B H18I 109.5 . . ?
H18H C18B H18I 109.5 . . ?
C17B C19B H19G 109.5 . . ?
C17B C19B H19H 109.5 . . ?
H19G C19B H19H 109.5 . . ?
C17B C19B H19I 109.5 . . ?
H19G C19B H19I 109.5 . . ?
H19H C19B H19I 109.5 . . ?
C16B C20B C22B 113.4(5) . . ?
C16B C20B C21B 111.8(6) . . ?
C22B C20B C21B 110.3(6) . . ?
C16B C20B H20B 107.0 . . ?
C22B C20B H20B 107.0 . . ?
C21B C20B H20B 107.0 . . ?
C20B C21B H21G 109.5 . . ?
C20B C21B H21H 109.5 . . ?
H21G C21B H21H 109.5 . . ?
C20B C21B H21I 109.5 . . ?
H21G C21B H21I 109.5 . . ?
H21H C21B H21I 109.5 . . ?
C20B C22B H22G 109.5 . . ?
C20B C22B H22H 109.5 . . ?
H22G C22B H22H 109.5 . . ?
C20B C22B H22I 109.5 . . ?
H22G C22B H22I 109.5 . . ?
H22H C22B H22I 109.5 . . ?
O3B C16E C20E 109(2) . . ?
O3B C16E C17E 109.2(11) . . ?
C20E C16E C17E 113.8(16) . . ?
O3B C16E H16E 108.2 . . ?
C20E C16E H16E 108.2 . . ?
C17E C16E H16E 108.2 . . ?
C18E C17E C19E 95.5(15) . . ?
C18E C17E C16E 116.9(17) . . ?
C19E C17E C16E 111.1(14) . . ?
C18E C17E H17E 110.8 . . ?
C19E C17E H17E 110.8 . . ?
C16E C17E H17E 110.8 . . ?
C17E C18E H18J 109.5 . . ?
C17E C18E H18K 109.5 . . ?
H18J C18E H18K 109.5 . . ?
C17E C18E H18L 109.5 . . ?
H18J C18E H18L 109.5 . . ?
H18K C18E H18L 109.5 . . ?
C17E C19E H19J 109.5 . . ?
C17E C19E H19K 109.5 . . ?
H19J C19E H19K 109.5 . . ?
C17E C19E H19L 109.5 . . ?
H19J C19E H19L 109.5 . . ?
H19K C19E H19L 109.5 . . ?
C22E C20E C16E 109(2) . . ?
C22E C20E C21E 112(2) . . ?
C16E C20E C21E 110(2) . . ?
C22E C20E H20E 108.4 . . ?
C16E C20E H20E 108.4 . . ?
C21E C20E H20E 108.4 . . ?
C20E C21E H21J 109.5 . . ?
C20E C21E H21K 109.5 . . ?
H21J C21E H21K 109.5 . . ?
C20E C21E H21L 109.5 . . ?
H21J C21E H21L 109.5 . . ?
H21K C21E H21L 109.5 . . ?
C20E C22E H22J 109.5 . . ?
C20E C22E H22K 109.5 . . ?
H22J C22E H22K 109.5 . . ?
C20E C22E H22L 109.5 . . ?
H22J C22E H22L 109.5 . . ?
H22K C22E H22L 109.5 . . ?
O4B C23B C24B 108.8(3) . . ?
O4B C23B C27B 107.3(3) . . ?
C24B C23B C27B 118.6(3) . . ?
O4B C23B H23B 107.2 . . ?
C24B C23B H23B 107.2 . . ?
C27B C23B H23B 107.2 . . ?
C25B C24B C23B 115.2(4) . . ?
C25B C24B C26B 110.5(4) . . ?
C23B C24B C26B 109.1(4) . . ?
C25B C24B H24B 107.2 . . ?
C23B C24B H24B 107.2 . . ?
C26B C24B H24B 107.2 . . ?
C24B C25B H25D 109.5 . . ?
C24B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C24B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C24B C26B H26D 109.5 . . ?
C24B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C24B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C29B C27B C28B 111.0(5) . . ?
C29B C27B C23B 114.5(4) . . ?
C28B C27B C23B 111.5(3) . . ?
C29B C27B H27B 106.4 . . ?
C28B C27B H27B 106.4 . . ?
C23B C27B H27B 106.4 . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C31B C30B C35B 119.4(3) . . ?
C31B C30B S1B 124.7(3) . . ?
C35B C30B S1B 115.9(3) . . ?
C30B C31B C32B 120.1(3) . . ?
C30B C31B H31A 119.9 . . ?
C32B C31B H31A 119.9 . . ?
C31B C32B C33B 119.9(4) . . ?
C31B C32B H32A 120.0 . . ?
C33B C32B H32A 120.0 . . ?
C34B C33B C32B 120.0(4) . . ?
C34B C33B H33A 120.0 . . ?
C32B C33B H33A 120.0 . . ?
C35B C34B C33B 119.5(4) . . ?
C35B C34B H34A 120.3 . . ?
C33B C34B H34A 120.3 . . ?
C34B C35B C30B 121.1(4) . . ?
C34B C35B H35A 119.5 . . ?
C30B C35B H35A 119.5 . . ?

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
O5A P1A O3A C16D -64.8(10) . . . . ?
O4A P1A O3A C16D 63.3(10) . . . . ?
C1A P1A O3A C16D 173.9(10) . . . . ?
O5A P1A O3A C16A -67.5(6) . . . . ?
O4A P1A O3A C16A 60.5(6) . . . . ?
C1A P1A O3A C16A 171.2(5) . . . . ?
O5A P1A O4A C23A -11.0(3) . . . . ?
O3A P1A O4A C23A -141.9(2) . . . . ?
C1A P1A O4A C23A 110.5(2) . . . . ?
O2A N1A C1A C15A 6.2(4) . . . . ?
O1A N1A C1A C15A -174.1(3) . . . . ?
O2A N1A C1A C2A 129.6(3) . . . . ?
O1A N1A C1A C2A -50.7(3) . . . . ?
O2A N1A C1A P1A -111.2(3) . . . . ?
O1A N1A C1A P1A 68.5(3) . . . . ?
O5A P1A C1A C15A 40.0(2) . . . . ?
O3A P1A C1A C15A 166.42(18) . . . . ?
O4A P1A C1A C15A -83.07(19) . . . . ?
O5A P1A C1A N1A 157.73(17) . . . . ?
O3A P1A C1A N1A -75.89(19) . . . . ?
O4A P1A C1A N1A 34.6(2) . . . . ?
O5A P1A C1A C2A -87.1(2) . . . . ?
O3A P1A C1A C2A 39.3(2) . . . . ?
O4A P1A C1A C2A 149.77(18) . . . . ?
C10A N2A C2A C3A 80.1(3) . . . . ?
C10A N2A C2A C1A -154.4(3) . . . . ?
C15A C1A C2A N2A -73.0(3) . . . . ?
N1A C1A C2A N2A 167.3(2) . . . . ?
P1A C1A C2A N2A 50.8(3) . . . . ?
C15A C1A C2A C3A 52.3(3) . . . . ?
N1A C1A C2A C3A -67.4(3) . . . . ?
P1A C1A C2A C3A 176.12(19) . . . . ?
N2A C2A C3A C8A -141.5(3) . . . . ?
C1A C2A C3A C8A 95.5(3) . . . . ?
N2A C2A C3A C4A 35.9(4) . . . . ?
C1A C2A C3A C4A -87.0(3) . . . . ?
C8A C3A C4A C5A -0.2(5) . . . . ?
C2A C3A C4A C5A -177.7(3) . . . . ?
C3A C4A C5A C6A 1.3(5) . . . . ?
C4A C5A C6A C7A -1.7(5) . . . . ?
C4A C5A C6A S1A 178.1(3) . . . . ?
C9A S1A C6A C7A 141.3(3) . . . . ?
C9A S1A C6A C5A -38.4(4) . . . . ?
C5A C6A C7A C8A 0.9(5) . . . . ?
S1A C6A C7A C8A -178.9(3) . . . . ?
C4A C3A C8A C7A -0.6(5) . . . . ?
C2A C3A C8A C7A 177.0(3) . . . . ?
C6A C7A C8A C3A 0.2(5) . . . . ?
C11A O6A C10A O7A 5.9(6) . . . . ?
C11A O6A C10A N2A -175.0(4) . . . . ?
C2A N2A C10A O7A -169.1(3) . . . . ?
C2A N2A C10A O6A 11.7(4) . . . . ?
C10A O6A C11A C14A 58.9(6) . . . . ?
C10A O6A C11A C12A -66.2(5) . . . . ?
C10A O6A C11A C13A 175.8(4) . . . . ?
C16D O3A C16A C17A 47(43) . . . . ?
P1A O3A C16A C17A 109.6(8) . . . . ?
C16D O3A C16A C20A 170(44) . . . . ?
P1A O3A C16A C20A -126.7(6) . . . . ?
O3A C16A C17A C18A -64.0(11) . . . . ?
C20A C16A C17A C18A 178.1(10) . . . . ?
O3A C16A C17A C19A 177.4(12) . . . . ?
C20A C16A C17A C19A 59.4(14) . . . . ?
O3A C16A C20A C22A 66.0(13) . . . . ?
C17A C16A C20A C22A -176.1(10) . . . . ?
O3A C16A C20A C21A -61.2(12) . . . . ?
C17A C16A C20A C21A 56.8(15) . . . . ?
C16A O3A C16D C20D -20(42) . . . . ?
P1A O3A C16D C20D -138.2(11) . . . . ?
C16A O3A C16D C17D -151(45) . . . . ?
P1A O3A C16D C17D 90.2(19) . . . . ?
O3A C16D C17D C18D -102(2) . . . . ?
C20D C16D C17D C18D 136(2) . . . . ?
O3A C16D C17D C19D 145(3) . . . . ?
C20D C16D C17D C19D 22(3) . . . . ?
O3A C16D C20D C22D 63(3) . . . . ?
C17D C16D C20D C22D -171(2) . . . . ?
O3A C16D C20D C21D -63(2) . . . . ?
C17D C16D C20D C21D 62(3) . . . . ?
P1A O4A C23A C24A 83.2(3) . . . . ?
P1A O4A C23A C27A -147.9(3) . . . . ?
O4A C23A C24A C25A 69.9(4) . . . . ?
C27A C23A C24A C25A -53.8(5) . . . . ?
O4A C23A C24A C26A -164.0(3) . . . . ?
C27A C23A C24A C26A 72.3(4) . . . . ?
O4A C23A C27A C28A 83.2(4) . . . . ?
C24A C23A C27A C28A -152.3(3) . . . . ?
O4A C23A C27A C29A -43.2(5) . . . . ?
C24A C23A C27A C29A 81.2(5) . . . . ?
O5B P1B O3B C16B 63.3(3) . . . . ?
O4B P1B O3B C16B -65.6(3) . . . . ?
C1B P1B O3B C16B -175.6(3) . . . . ?
O5B P1B O3B C16E 76.3(8) . . . . ?
O4B P1B O3B C16E -52.6(8) . . . . ?
C1B P1B O3B C16E -162.6(8) . . . . ?
O5B P1B O4B C23B 11.9(3) . . . . ?
O3B P1B O4B C23B 143.7(3) . . . . ?
C1B P1B O4B C23B -110.0(3) . . . . ?
O2B N1B C1B C15B 170.9(3) . . . . ?
O1B N1B C1B C15B -9.7(4) . . . . ?
O2B N1B C1B C2B 46.8(3) . . . . ?
O1B N1B C1B C2B -133.9(3) . . . . ?
O2B N1B C1B P1B -72.3(3) . . . . ?
O1B N1B C1B P1B 107.1(3) . . . . ?
O5B P1B C1B C15B -41.8(2) . . . . ?
O3B P1B C1B C15B -168.05(18) . . . . ?
O4B P1B C1B C15B 81.6(2) . . . . ?
O5B P1B C1B N1B -159.54(18) . . . . ?
O3B P1B C1B N1B 74.2(2) . . . . ?
O4B P1B C1B N1B -36.2(2) . . . . ?
O5B P1B C1B C2B 84.8(2) . . . . ?
O3B P1B C1B C2B -41.4(2) . . . . ?
O4B P1B C1B C2B -151.78(19) . . . . ?
C10B N2B C2B C3B -74.3(3) . . . . ?
C10B N2B C2B C1B 159.7(3) . . . . ?
C15B C1B C2B N2B 71.4(3) . . . . ?
N1B C1B C2B N2B -168.0(2) . . . . ?
P1B C1B C2B N2B -51.3(3) . . . . ?
C15B C1B C2B C3B -54.0(3) . . . . ?
N1B C1B C2B C3B 66.6(3) . . . . ?
P1B C1B C2B C3B -176.66(18) . . . . ?
N2B C2B C3B C8B 136.1(3) . . . . ?
C1B C2B C3B C8B -99.8(3) . . . . ?
N2B C2B C3B C4B -41.0(4) . . . . ?
C1B C2B C3B C4B 83.0(3) . . . . ?
C8B C3B C4B C5B -0.6(5) . . . . ?
C2B C3B C4B C5B 176.6(3) . . . . ?
C3B C4B C5B C6B -1.5(5) . . . . ?
C4B C5B C6B C7B 2.3(5) . . . . ?
C4B C5B C6B S1B -178.0(3) . . . . ?
C30B S1B C6B C7B -112.4(3) . . . . ?
C30B S1B C6B C5B 67.9(3) . . . . ?
C5B C6B C7B C8B -1.0(5) . . . . ?
S1B C6B C7B C8B 179.3(3) . . . . ?
C4B C3B C8B C7B 1.8(5) . . . . ?
C2B C3B C8B C7B -175.4(3) . . . . ?
C6B C7B C8B C3B -1.0(5) . . . . ?
C11B O6B C10B O7B -7.5(6) . . . . ?
C11B O6B C10B N2B 173.4(3) . . . . ?
C2B N2B C10B O7B 166.1(3) . . . . ?
C2B N2B C10B O6B -14.7(4) . . . . ?
C10B O6B C11B C14B 62.5(5) . . . . ?
C10B O6B C11B C12B -177.2(4) . . . . ?
C10B O6B C11B C13B -61.1(6) . . . . ?
C16E O3B C16B C20B 84(4) . . . . ?
P1B O3B C16B C20B 127.5(4) . . . . ?
C16E O3B C16B C17B -153(4) . . . . ?
P1B O3B C16B C17B -109.6(4) . . . . ?
O3B C16B C17B C18B -174.9(6) . . . . ?
C20B C16B C17B C18B -57.9(8) . . . . ?
O3B C16B C17B C19B 61.9(6) . . . . ?
C20B C16B C17B C19B 179.0(6) . . . . ?
O3B C16B C20B C22B 58.3(7) . . . . ?
C17B C16B C20B C22B -59.9(8) . . . . ?
O3B C16B C20B C21B -67.1(6) . . . . ?
C17B C16B C20B C21B 174.7(5) . . . . ?
C16B O3B C16E C20E -86(4) . . . . ?
P1B O3B C16E C20E 130.5(14) . . . . ?
C16B O3B C16E C17E 39(3) . . . . ?
P1B O3B C16E C17E -104.6(14) . . . . ?
O3B C16E C17E C18E -131(2) . . . . ?
C20E C16E C17E C18E -9(3) . . . . ?
O3B C16E C17E C19E -23(2) . . . . ?
C20E C16E C17E C19E 99(2) . . . . ?
O3B C16E C20E C22E 60(2) . . . . ?
C17E C16E C20E C22E -62(3) . . . . ?
O3B C16E C20E C21E -63(3) . . . . ?
C17E C16E C20E C21E 174(2) . . . . ?
P1B O4B C23B C24B -85.4(3) . . . . ?
P1B O4B C23B C27B 145.1(3) . . . . ?
O4B C23B C24B C25B -73.7(4) . . . . ?
C27B C23B C24B C25B 49.2(6) . . . . ?
O4B C23B C24B C26B 161.4(3) . . . . ?
C27B C23B C24B C26B -75.7(4) . . . . ?
O4B C23B C27B C29B 39.9(5) . . . . ?
C24B C23B C27B C29B -83.8(5) . . . . ?
O4B C23B C27B C28B -87.2(4) . . . . ?
C24B C23B C27B C28B 149.1(4) . . . . ?
C6B S1B C30B C31B 10.8(3) . . . . ?
C6B S1B C30B C35B -171.2(3) . . . . ?
C35B C30B C31B C32B 1.1(5) . . . . ?
S1B C30B C31B C32B 179.0(3) . . . . ?
C30B C31B C32B C33B -0.2(5) . . . . ?
C31B C32B C33B C34B -0.5(6) . . . . ?
C32B C33B C34B C35B 0.2(6) . . . . ?
C33B C34B C35B C30B 0.7(6) . . . . ?
C31B C30B C35B C34B -1.4(5) . . . . ?
S1B C30B C35B C34B -179.5(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
N2A H2NA O5B 0.88 2.21 2.941(3) 140.9 .
N2B H2NB O5A 0.88 2.21 2.897(3) 134.7 .

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.44
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.772
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.052

# start Validation Reply Form
_vrf_PLAT111_07083               
;
PROBLEM: ADDSYM Detects (Pseudo) Centre of Symmetry ...92 PerFi
RESPONSE: And additional glide is not present according to
systematic absences, however observed but systematically weak
reflections indicate pseudo-symmetry.
;
_vrf_PLAT113_07083               
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PROBLEM: ADDSYM Suggests Possible Pseudo/New Spacegroup ...P21/c
RESPONSE: See remark for PLAT111. A refinement in P2(1)/c leads to
large anisotropic displacement parameters, large standard deviations
for geometrical parameters, and converges with R1=0.1647 (R2=0.5214)
for 6397 Fo > 4sig(Fo) and R1=0.1745 (R2=0.5241) for all 7469 data,
GooF=4.244 with 409 parameters refined using 0 restraints and 1
contraint. This model includes a 50:50 disorder of Me and Ph groups
located at S1.
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_vrf_PLAT220_07083               
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PROBLEM: Large Non-Solvent C Ueq(max)/Ueq(min) ...3.55/4.23 Ratio
RESPONSE: Pseudo-symmetry and correlation cause some larger than
expected anisotropic diplacement parameters.
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