# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
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#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
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#  data retrieval see:
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#  from this site to visualise CIF-encoded structures and 
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data_compd1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H34 N3 O6 P3'
_chemical_formula_sum            'C40 H34 N3 O6 P3'
_chemical_formula_weight         745.61

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   9.767(3)
_cell_length_b                   10.775(3)
_cell_length_c                   19.152(5)
_cell_angle_alpha                96.588(5)
_cell_angle_beta                 104.136(5)
_cell_angle_gamma                104.661(5)
_cell_volume                     1857.1(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.125
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             776
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.966
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18036
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.12
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6540
_reflns_number_gt                4065
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0808P)²+0.0922P] where P=(Fo²+2Fc²)/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         6531
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0966
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1609
_refine_ls_wR_factor_gt          0.1403
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
N1 N 0.8605(3) 0.9146(2) 0.23849(14) 0.0465(6) Uani 1 1 d . . .
N2 N 0.8756(3) 0.8123(2) 0.36252(14) 0.0488(7) Uani 1 1 d . . .
N3 N 0.9551(3) 0.7013(2) 0.24945(15) 0.0542(7) Uani 1 1 d . . .
P1 P 0.92902(10) 0.81198(8) 0.20647(5) 0.0487(3) Uani 1 1 d . . .
P2 P 0.85793(9) 0.93130(8) 0.32253(5) 0.0443(2) Uani 1 1 d . . .
P3 P 0.91725(10) 0.69180(8) 0.32622(5) 0.0475(3) Uani 1 1 d . . .
O1 O 0.8357(3) 0.7529(2) 0.12123(12) 0.0575(6) Uani 1 1 d . . .
O2 O 1.0839(2) 0.8789(2) 0.19248(13) 0.0586(6) Uani 1 1 d . . .
O3 O 0.2151(5) 0.7035(6) -0.0323(3) 0.180(2) Uani 1 1 d . . .
O4 O 0.4160(4) 0.8284(4) -0.0492(2) 0.1191(12) Uani 1 1 d . . .
O5 O 1.0489(5) 1.3434(3) 0.2117(2) 0.1358(15) Uani 1 1 d . . .
O6 O 1.1211(4) 1.4097(3) 0.11837(18) 0.0946(9) Uani 1 1 d . . .
C1 C 0.6901(5) 0.6931(4) 0.1040(2) 0.0641(10) Uani 1 1 d . . .
C2 C 0.5974(5) 0.7454(4) 0.0566(2) 0.0694(11) Uani 1 1 d . . .
H2 H 0.6374 0.8210 0.0406 0.083 Uiso 1 1 calc R . .
C3 C 0.4467(5) 0.6869(5) 0.0331(2) 0.0826(12) Uani 1 1 d . . .
C4 C 0.3895(6) 0.5742(6) 0.0564(3) 0.1094(18) Uani 1 1 d . . .
H4 H 0.2885 0.5329 0.0401 0.131 Uiso 1 1 calc R . .
C5 C 0.4801(7) 0.5217(5) 0.1035(3) 0.1163(19) Uani 1 1 d . . .
H5 H 0.4399 0.4464 0.1197 0.140 Uiso 1 1 calc R . .
C6 C 0.6308(5) 0.5812(4) 0.1269(2) 0.0887(14) Uani 1 1 d . . .
H6 H 0.6920 0.5451 0.1582 0.106 Uiso 1 1 calc R . .
C7 C 0.3464(7) 0.7387(6) -0.0187(3) 0.1038(16) Uani 1 1 d . . .
C8 C 0.3269(8) 0.8824(6) -0.1030(3) 0.153(3) Uani 1 1 d . . .
H8A H 0.2668 0.8142 -0.1438 0.229 Uiso 1 1 calc R . .
H8B H 0.3904 0.9486 -0.1197 0.229 Uiso 1 1 calc R . .
H8C H 0.2647 0.9200 -0.0810 0.229 Uiso 1 1 calc R . .
C9 C 1.1055(4) 0.9794(4) 0.1532(2) 0.0611(10) Uani 1 1 d . . .
C10 C 1.0910(4) 1.0982(3) 0.1753(2) 0.0598(9) Uani 1 1 d . . .
H10 H 1.0622 1.1134 0.2176 0.072 Uiso 1 1 calc R . .
C11 C 1.1188(4) 1.1982(3) 0.1357(2) 0.0641(10) Uani 1 1 d . . .
C12 C 1.1626(7) 1.1752(5) 0.0747(3) 0.128(2) Uani 1 1 d . . .
H12 H 1.1803 1.2400 0.0471 0.154 Uiso 1 1 calc R . .
C13 C 1.1805(10) 1.0552(6) 0.0541(4) 0.202(4) Uani 1 1 d . . .
H13 H 1.2143 1.0406 0.0134 0.243 Uiso 1 1 calc R . .
C14 C 1.1493(7) 0.9557(5) 0.0928(3) 0.138(3) Uani 1 1 d . . .
H14 H 1.1585 0.8739 0.0774 0.166 Uiso 1 1 calc R . .
C15 C 1.0937(5) 1.3222(4) 0.1605(3) 0.0802(12) Uani 1 1 d . . .
C16 C 1.0888(7) 1.5312(5) 0.1364(3) 0.138(2) Uani 1 1 d . . .
H16A H 1.0006 1.5141 0.1520 0.207 Uiso 1 1 calc R . .
H16B H 1.0746 1.5713 0.0940 0.207 Uiso 1 1 calc R . .
H16C H 1.1697 1.5888 0.1753 0.207 Uiso 1 1 calc R . .
C17 C 0.6852(3) 0.9584(3) 0.32488(19) 0.0473(8) Uani 1 1 d . . .
C18 C 0.6664(4) 1.0240(3) 0.3862(2) 0.0604(9) Uani 1 1 d . . .
H18 H 0.7476 1.0643 0.4265 0.072 Uiso 1 1 calc R . .
C19 C 0.5286(5) 1.0305(4) 0.3882(2) 0.0742(12) Uani 1 1 d . . .
H19 H 0.5174 1.0738 0.4304 0.089 Uiso 1 1 calc R . .
C20 C 0.4097(5) 0.9750(4) 0.3301(3) 0.0822(13) Uani 1 1 d . . .
H20 H 0.3173 0.9814 0.3319 0.099 Uiso 1 1 calc R . .
C21 C 0.4252(5) 0.9094(5) 0.2686(3) 0.0955(15) Uani 1 1 d . . .
H21 H 0.3432 0.8710 0.2283 0.115 Uiso 1 1 calc R . .
C22 C 0.5613(4) 0.9000(4) 0.2659(2) 0.0711(11) Uani 1 1 d . . .
H22 H 0.5706 0.8540 0.2240 0.085 Uiso 1 1 calc R . .
C23 C 1.0025(3) 1.0761(3) 0.37467(17) 0.0456(8) Uani 1 1 d . . .
C24 C 1.0122(4) 1.1958(3) 0.3528(2) 0.0581(9) Uani 1 1 d . . .
H24 H 0.9397 1.2028 0.3130 0.070 Uiso 1 1 calc R . .
C25 C 1.1278(4) 1.3039(3) 0.3896(2) 0.0661(10) Uani 1 1 d . . .
H25 H 1.1336 1.3836 0.3745 0.079 Uiso 1 1 calc R . .
C26 C 1.2340(4) 1.2943(4) 0.4480(2) 0.0692(11) Uani 1 1 d . . .
H26 H 1.3118 1.3678 0.4731 0.083 Uiso 1 1 calc R . .
C27 C 1.2268(4) 1.1771(4) 0.4702(2) 0.0747(12) Uani 1 1 d . . .
H27 H 1.3001 1.1705 0.5098 0.090 Uiso 1 1 calc R . .
C28 C 1.1104(4) 1.0690(3) 0.4335(2) 0.0617(10) Uani 1 1 d . . .
H28 H 1.1050 0.9897 0.4491 0.074 Uiso 1 1 calc R . .
C29 C 0.7661(4) 0.5468(3) 0.31424(17) 0.0498(8) Uani 1 1 d . . .
C30 C 0.6367(4) 0.5578(4) 0.3277(2) 0.0739(11) Uani 1 1 d . . .
H30 H 0.6296 0.6394 0.3453 0.089 Uiso 1 1 calc R . .
C31 C 0.5173(5) 0.4475(4) 0.3151(3) 0.0947(15) Uani 1 1 d . . .
H31 H 0.4305 0.4559 0.3242 0.114 Uiso 1 1 calc R . .
C32 C 0.5256(5) 0.3276(4) 0.2896(3) 0.0886(14) Uani 1 1 d . . .
H32 H 0.4446 0.2543 0.2805 0.106 Uiso 1 1 calc R . .
C33 C 0.6537(5) 0.3156(4) 0.2774(2) 0.0843(13) Uani 1 1 d . . .
H33 H 0.6606 0.2334 0.2609 0.101 Uiso 1 1 calc R . .
C34 C 0.7741(4) 0.4250(3) 0.2895(2) 0.0664(10) Uani 1 1 d . . .
H34 H 0.8608 0.4156 0.2807 0.080 Uiso 1 1 calc R . .
C35 C 1.0746(4) 0.6697(3) 0.38901(19) 0.0499(8) Uani 1 1 d . . .
C36 C 1.0706(4) 0.6527(4) 0.4594(2) 0.0673(10) Uani 1 1 d . . .
H36 H 0.9844 0.6477 0.4729 0.081 Uiso 1 1 calc R . .
C37 C 1.1939(5) 0.6434(4) 0.5091(2) 0.0774(12) Uani 1 1 d . . .
H37 H 1.1902 0.6309 0.5559 0.093 Uiso 1 1 calc R . .
C38 C 1.3217(5) 0.6522(4) 0.4902(3) 0.0798(12) Uani 1 1 d . . .
H38 H 1.4047 0.6463 0.5243 0.096 Uiso 1 1 calc R . .
C39 C 1.3277(4) 0.6695(4) 0.4219(3) 0.0786(12) Uani 1 1 d . . .
H39 H 1.4151 0.6765 0.4093 0.094 Uiso 1 1 calc R . .
C40 C 1.2036(4) 0.6768(3) 0.3710(2) 0.0650(10) Uani 1 1 d . . .
H40 H 1.2077 0.6866 0.3239 0.078 Uiso 1 1 calc R . .


_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
N1 P1 1.571(3) . ?
N1 P2 1.606(3) . ?
N2 P2 1.592(3) . ?
N2 P3 1.592(3) . ?
N3 P1 1.562(3) . ?
N3 P3 1.609(3) . ?
P1 O2 1.603(2) . ?
P1 O1 1.626(2) . ?
P2 C17 1.793(3) . ?
P2 C23 1.807(3) . ?
P3 C35 1.792(3) . ?
P3 C29 1.805(3) . ?
O1 C1 1.343(4) . ?
O2 C9 1.390(4) . ?
O3 C7 1.193(6) . ?
O4 C7 1.316(6) . ?
O4 C8 1.454(6) . ?
O5 C15 1.189(5) . ?
O6 C15 1.329(5) . ?
O6 C16 1.445(5) . ?
C1 C6 1.369(5) . ?
C1 C2 1.391(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(6) . ?
C3 C7 1.478(7) . ?
C4 C5 1.378(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.383(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C14 1.347(6) . ?
C9 C10 1.355(5) . ?
C10 C11 1.396(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.358(5) . ?
C11 C15 1.465(5) . ?
C12 C13 1.374(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.386(7) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.375(5) . ?
C17 C22 1.386(5) . ?
C18 C19 1.376(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.345(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.365(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.372(5) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.367(4) . ?
C23 C24 1.388(4) . ?
C24 C25 1.373(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.361(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.369(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.376(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.371(4) . ?
C29 C30 1.381(5) . ?
C30 C31 1.388(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.358(6) . ?
C31 H31 0.9300 . ?
C32 C33 1.361(6) . ?
C32 H32 0.9300 . ?
C33 C34 1.389(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.371(5) . ?
C35 C36 1.389(5) . ?
C36 C37 1.375(5) . ?
C36 H36 0.9300 . ?
C37 C38 1.366(6) . ?
C37 H37 0.9300 . ?
C38 C39 1.356(6) . ?
C38 H38 0.9300 . ?
C39 C40 1.384(5) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?

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
P1 N1 P2 120.75(16) . . ?
P2 N2 P3 122.38(16) . . ?
P1 N3 P3 121.86(17) . . ?
N3 P1 N1 118.80(14) . . ?
N3 P1 O2 105.70(14) . . ?
N1 P1 O2 112.58(13) . . ?
N3 P1 O1 111.48(14) . . ?
N1 P1 O1 108.88(13) . . ?
O2 P1 O1 97.30(13) . . ?
N2 P2 N1 116.48(14) . . ?
N2 P2 C17 108.32(14) . . ?
N1 P2 C17 107.26(15) . . ?
N2 P2 C23 108.21(15) . . ?
N1 P2 C23 108.91(14) . . ?
C17 P2 C23 107.32(15) . . ?
N2 P3 N3 116.63(13) . . ?
N2 P3 C35 109.01(14) . . ?
N3 P3 C35 107.21(16) . . ?
N2 P3 C29 107.80(15) . . ?
N3 P3 C29 109.18(15) . . ?
C35 P3 C29 106.59(15) . . ?
C1 O1 P1 119.7(2) . . ?
C9 O2 P1 123.7(2) . . ?
C7 O4 C8 117.6(5) . . ?
C15 O6 C16 116.5(4) . . ?
O1 C1 C6 123.7(4) . . ?
O1 C1 C2 116.9(3) . . ?
C6 C1 C2 119.3(4) . . ?
C3 C2 C1 121.0(4) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
C4 C3 C2 118.8(5) . . ?
C4 C3 C7 119.2(5) . . ?
C2 C3 C7 122.0(5) . . ?
C3 C4 C5 120.8(5) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 120.2(5) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O3 C7 O4 122.5(6) . . ?
O3 C7 C3 124.2(6) . . ?
O4 C7 C3 113.3(5) . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 C10 120.5(4) . . ?
C14 C9 O2 116.7(4) . . ?
C10 C9 O2 122.7(3) . . ?
C9 C10 C11 121.0(3) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 118.9(4) . . ?
C12 C11 C15 122.8(4) . . ?
C10 C11 C15 118.3(4) . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 121.3(5) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 H13 119.4 . . ?
C9 C14 C13 118.9(4) . . ?
C9 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
O5 C15 O6 122.1(4) . . ?
O5 C15 C11 124.5(4) . . ?
O6 C15 C11 113.4(4) . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 117.8(3) . . ?
C18 C17 P2 122.5(3) . . ?
C22 C17 P2 119.3(3) . . ?
C17 C18 C19 120.6(4) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 121.0(4) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C19 C20 C21 119.7(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C20 C21 C22 120.3(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.7(4) . . ?
C21 C22 H22 119.6 . . ?
C17 C22 H22 119.6 . . ?
C28 C23 C24 118.4(3) . . ?
C28 C23 P2 120.8(3) . . ?
C24 C23 P2 120.6(3) . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C26 C25 C24 120.0(4) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 119.5(4) . . ?
C26 C27 H27 120.2 . . ?
C28 C27 H27 120.2 . . ?
C23 C28 C27 121.2(3) . . ?
C23 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C34 C29 C30 118.6(3) . . ?
C34 C29 P3 121.7(3) . . ?
C30 C29 P3 119.7(3) . . ?
C29 C30 C31 120.1(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C32 C31 C30 120.9(4) . . ?
C32 C31 H31 119.6 . . ?
C30 C31 H31 119.6 . . ?
C31 C32 C33 119.4(4) . . ?
C31 C32 H32 120.3 . . ?
C33 C32 H32 120.3 . . ?
C32 C33 C34 120.5(4) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C29 C34 C33 120.5(4) . . ?
C29 C34 H34 119.7 . . ?
C33 C34 H34 119.7 . . ?
C40 C35 C36 118.4(3) . . ?
C40 C35 P3 121.6(3) . . ?
C36 C35 P3 119.9(3) . . ?
C37 C36 C35 120.0(4) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C38 C37 C36 120.6(4) . . ?
C38 C37 H37 119.7 . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C37 120.1(4) . . ?
C39 C38 H38 120.0 . . ?
C37 C38 H38 120.0 . . ?
C38 C39 C40 119.8(4) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C35 C40 C39 121.0(4) . . ?
C35 C40 H40 119.5 . . ?
C39 C40 H40 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
P3 N3 P1 N1 -1.4(3) . . . . ?
P3 N3 P1 O2 126.1(2) . . . . ?
P3 N3 P1 O1 -129.24(19) . . . . ?
P2 N1 P1 N3 16.5(3) . . . . ?
P2 N1 P1 O2 -107.73(18) . . . . ?
P2 N1 P1 O1 145.56(16) . . . . ?
P3 N2 P2 N1 8.7(3) . . . . ?
P3 N2 P2 C17 129.7(2) . . . . ?
P3 N2 P2 C23 -114.3(2) . . . . ?
P1 N1 P2 N2 -19.9(2) . . . . ?
P1 N1 P2 C17 -141.44(17) . . . . ?
P1 N1 P2 C23 102.72(19) . . . . ?
P2 N2 P3 N3 5.3(3) . . . . ?
P2 N2 P3 C35 126.8(2) . . . . ?
P2 N2 P3 C29 -117.9(2) . . . . ?
P1 N3 P3 N2 -9.2(3) . . . . ?
P1 N3 P3 C35 -131.7(2) . . . . ?
P1 N3 P3 C29 113.2(2) . . . . ?
N3 P1 O1 C1 74.6(3) . . . . ?
N1 P1 O1 C1 -58.3(3) . . . . ?
O2 P1 O1 C1 -175.3(3) . . . . ?
N3 P1 O2 C9 177.5(3) . . . . ?
N1 P1 O2 C9 -51.3(3) . . . . ?
O1 P1 O2 C9 62.7(3) . . . . ?
P1 O1 C1 C6 -63.0(4) . . . . ?
P1 O1 C1 C2 121.0(3) . . . . ?
O1 C1 C2 C3 176.9(3) . . . . ?
C6 C1 C2 C3 0.7(6) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
C1 C2 C3 C7 -178.4(4) . . . . ?
C2 C3 C4 C5 1.3(8) . . . . ?
C7 C3 C4 C5 178.8(5) . . . . ?
C3 C4 C5 C6 -1.2(8) . . . . ?
O1 C1 C6 C5 -176.5(4) . . . . ?
C2 C1 C6 C5 -0.6(6) . . . . ?
C4 C5 C6 C1 0.8(8) . . . . ?
C8 O4 C7 O3 -1.9(9) . . . . ?
C8 O4 C7 C3 177.9(4) . . . . ?
C4 C3 C7 O3 13.9(8) . . . . ?
C2 C3 C7 O3 -168.7(5) . . . . ?
C4 C3 C7 O4 -165.8(5) . . . . ?
C2 C3 C7 O4 11.5(7) . . . . ?
P1 O2 C9 C14 -119.8(4) . . . . ?
P1 O2 C9 C10 63.4(4) . . . . ?
C14 C9 C10 C11 1.0(6) . . . . ?
O2 C9 C10 C11 177.7(3) . . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
C9 C10 C11 C15 176.9(4) . . . . ?
C10 C11 C12 C13 -0.9(9) . . . . ?
C15 C11 C12 C13 -178.5(6) . . . . ?
C11 C12 C13 C14 2.5(13) . . . . ?
C10 C9 C14 C13 0.5(9) . . . . ?
O2 C9 C14 C13 -176.3(6) . . . . ?
C12 C13 C14 C9 -2.3(13) . . . . ?
C16 O6 C15 O5 -2.1(7) . . . . ?
C16 O6 C15 C11 175.8(4) . . . . ?
C12 C11 C15 O5 176.4(6) . . . . ?
C10 C11 C15 O5 -1.2(7) . . . . ?
C12 C11 C15 O6 -1.4(7) . . . . ?
C10 C11 C15 O6 -179.0(4) . . . . ?
N2 P2 C17 C18 78.9(3) . . . . ?
N1 P2 C17 C18 -154.6(3) . . . . ?
C23 P2 C17 C18 -37.7(3) . . . . ?
N2 P2 C17 C22 -94.1(3) . . . . ?
N1 P2 C17 C22 32.4(3) . . . . ?
C23 P2 C17 C22 149.3(3) . . . . ?
C22 C17 C18 C19 0.2(5) . . . . ?
P2 C17 C18 C19 -173.0(3) . . . . ?
C17 C18 C19 C20 -1.2(6) . . . . ?
C18 C19 C20 C21 1.1(6) . . . . ?
C19 C20 C21 C22 0.0(7) . . . . ?
C20 C21 C22 C17 -1.0(7) . . . . ?
C18 C17 C22 C21 0.9(6) . . . . ?
P2 C17 C22 C21 174.3(3) . . . . ?
N2 P2 C23 C28 5.5(3) . . . . ?
N1 P2 C23 C28 -122.0(3) . . . . ?
C17 P2 C23 C28 122.2(3) . . . . ?
N2 P2 C23 C24 -178.9(3) . . . . ?
N1 P2 C23 C24 53.6(3) . . . . ?
C17 P2 C23 C24 -62.2(3) . . . . ?
C28 C23 C24 C25 0.2(5) . . . . ?
P2 C23 C24 C25 -175.5(3) . . . . ?
C23 C24 C25 C26 -0.2(6) . . . . ?
C24 C25 C26 C27 0.5(6) . . . . ?
C25 C26 C27 C28 -0.9(6) . . . . ?
C24 C23 C28 C27 -0.6(5) . . . . ?
P2 C23 C28 C27 175.1(3) . . . . ?
C26 C27 C28 C23 0.9(6) . . . . ?
N2 P3 C29 C34 -174.7(3) . . . . ?
N3 P3 C29 C34 57.7(3) . . . . ?
C35 P3 C29 C34 -57.8(3) . . . . ?
N2 P3 C29 C30 7.6(3) . . . . ?
N3 P3 C29 C30 -120.0(3) . . . . ?
C35 P3 C29 C30 124.5(3) . . . . ?
C34 C29 C30 C31 -1.1(6) . . . . ?
P3 C29 C30 C31 176.7(3) . . . . ?
C29 C30 C31 C32 0.2(7) . . . . ?
C30 C31 C32 C33 1.0(7) . . . . ?
C31 C32 C33 C34 -1.3(7) . . . . ?
C30 C29 C34 C33 0.8(6) . . . . ?
P3 C29 C34 C33 -176.9(3) . . . . ?
C32 C33 C34 C29 0.4(6) . . . . ?
N2 P3 C35 C40 -120.4(3) . . . . ?
N3 P3 C35 C40 6.7(3) . . . . ?
C29 P3 C35 C40 123.5(3) . . . . ?
N2 P3 C35 C36 55.6(3) . . . . ?
N3 P3 C35 C36 -177.3(3) . . . . ?
C29 P3 C35 C36 -60.5(3) . . . . ?
C40 C35 C36 C37 -0.1(5) . . . . ?
P3 C35 C36 C37 -176.2(3) . . . . ?
C35 C36 C37 C38 0.8(6) . . . . ?
C36 C37 C38 C39 -0.4(6) . . . . ?
C37 C38 C39 C40 -0.7(6) . . . . ?
C36 C35 C40 C39 -1.1(5) . . . . ?
P3 C35 C40 C39 175.0(3) . . . . ?
C38 C39 C40 C35 1.5(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.270
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.048
_database_code_depnum_ccdc_archive 'CCDC 1007180'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compd2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C38 H30 N3 O6 P3), O'
_chemical_formula_sum            'C76 H60 N6 O13 P6'
_chemical_formula_weight         1451.12

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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   C2/c
_symmetry_space_group_name_Hall  -C2yc

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

_cell_length_a                   31.053(9)
_cell_length_b                   13.909(4)
_cell_length_c                   20.169(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 125.053(5)
_cell_angle_gamma                90.00
_cell_volume                     7131(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3008
_exptl_absorpt_coefficient_mu    0.219
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.960
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            33798
_diffrn_reflns_av_R_equivalents  0.1001
_diffrn_reflns_av_sigmaI/netI    0.0795
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.60
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6281
_reflns_number_gt                3907
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0787P)²+6.8894P] where P=(Fo²+2Fc²)/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         6279
_refine_ls_number_parameters     458
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1183
_refine_ls_R_factor_gt           0.0685
_refine_ls_wR_factor_ref         0.1766
_refine_ls_wR_factor_gt          0.1560
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
N1 N 0.17834(13) 0.7226(2) 0.2150(2) 0.0434(8) Uani 1 1 d . . .
N2 N 0.18887(13) 0.9130(2) 0.19654(19) 0.0435(9) Uani 1 1 d . . .
N3 N 0.16479(12) 0.7843(2) 0.07787(19) 0.0411(8) Uani 1 1 d . . .
P1 P 0.17530(4) 0.69801(8) 0.13689(7) 0.0406(3) Uani 1 1 d . . .
P2 P 0.18801(4) 0.83027(8) 0.25001(6) 0.0385(3) Uani 1 1 d . . .
P3 P 0.17133(4) 0.89638(8) 0.10596(6) 0.0392(3) Uani 1 1 d . . .
O1 O 0.22404(11) 0.6360(2) 0.15421(18) 0.0513(8) Uani 1 1 d . . .
O2 O 0.13453(11) 0.6137(2) 0.08825(17) 0.0510(8) Uani 1 1 d . . .
O3 O 0.40278(15) 0.7670(4) 0.1421(2) 0.1048(15) Uani 1 1 d . . .
O4 O 0.31982(12) 0.7406(3) 0.03957(19) 0.0663(9) Uani 1 1 d . . .
H4 H 0.3322 0.7463 0.0131 0.100 Uiso 1 1 calc R . .
O5 O -0.03390(15) 0.5768(3) 0.1454(3) 0.1056(15) Uani 1 1 d . . .
O6 O 0.05075(19) 0.5527(6) 0.2330(4) 0.190(3) Uani 1 1 d . . .
H6 H 0.0416 0.5461 0.2636 0.284 Uiso 1 1 calc R . .
O7 O 0.5000 0.8586(7) 0.2500 0.210(5) Uani 1 2 d S . .
C1 C 0.27339(16) 0.6783(3) 0.1870(3) 0.0449(10) Uani 1 1 d . . .
C2 C 0.28916(17) 0.6957(3) 0.1368(3) 0.0469(11) Uani 1 1 d . . .
H2 H 0.2665 0.6832 0.0816 0.056 Uiso 1 1 calc R . .
C3 C 0.33882(17) 0.7318(3) 0.1688(3) 0.0494(11) Uani 1 1 d . . .
C4 C 0.37249(18) 0.7499(4) 0.2513(3) 0.0666(14) Uani 1 1 d . . .
H4A H 0.4062 0.7733 0.2734 0.080 Uiso 1 1 calc R . .
C5 C 0.3557(2) 0.7330(4) 0.3001(3) 0.0767(17) Uani 1 1 d . . .
H5 H 0.3779 0.7467 0.3552 0.092 Uiso 1 1 calc R . .
C6 C 0.30606(19) 0.6959(4) 0.2684(3) 0.0613(13) Uani 1 1 d . . .
H6A H 0.2951 0.6832 0.3019 0.074 Uiso 1 1 calc R . .
C7 C 0.35734(19) 0.7491(4) 0.1165(3) 0.0571(12) Uani 1 1 d . . .
C8 C 0.08333(17) 0.6190(3) 0.0676(3) 0.0502(11) Uani 1 1 d . . .
C9 C 0.07342(18) 0.5954(4) 0.1238(3) 0.0604(13) Uani 1 1 d . . .
H9 H 0.1009 0.5781 0.1761 0.072 Uiso 1 1 calc R . .
C10 C 0.02203(18) 0.5978(4) 0.1020(3) 0.0614(13) Uani 1 1 d . . .
C11 C -0.01823(19) 0.6229(4) 0.0241(3) 0.0713(15) Uani 1 1 d . . .
H11 H -0.0526 0.6257 0.0093 0.086 Uiso 1 1 calc R . .
C12 C -0.0076(2) 0.6438(5) -0.0313(4) 0.0859(18) Uani 1 1 d . . .
H12 H -0.0352 0.6585 -0.0842 0.103 Uiso 1 1 calc R . .
C13 C 0.0432(2) 0.6435(4) -0.0104(3) 0.0690(14) Uani 1 1 d . . .
H13 H 0.0502 0.6595 -0.0482 0.083 Uiso 1 1 calc R . .
C14 C 0.0103(2) 0.5739(5) 0.1613(4) 0.097(2) Uani 1 1 d . . .
C15 C 0.24963(15) 0.8297(3) 0.3484(2) 0.0392(10) Uani 1 1 d . . .
C16 C 0.28615(16) 0.9025(3) 0.3732(2) 0.0450(10) Uani 1 1 d . . .
H16 H 0.2784 0.9548 0.3393 0.054 Uiso 1 1 calc R . .
C17 C 0.33415(17) 0.8985(3) 0.4478(3) 0.0536(12) Uani 1 1 d . . .
H17 H 0.3585 0.9476 0.4635 0.064 Uiso 1 1 calc R . .
C18 C 0.34577(18) 0.8224(4) 0.4984(3) 0.0594(13) Uani 1 1 d . . .
H18 H 0.3782 0.8194 0.5483 0.071 Uiso 1 1 calc R . .
C19 C 0.30954(19) 0.7504(4) 0.4755(3) 0.0622(13) Uani 1 1 d . . .
H19 H 0.3174 0.6993 0.5105 0.075 Uiso 1 1 calc R . .
C20 C 0.26164(17) 0.7534(3) 0.4013(3) 0.0529(12) Uani 1 1 d . . .
H20 H 0.2373 0.7045 0.3864 0.063 Uiso 1 1 calc R . .
C21 C 0.13956(15) 0.8585(3) 0.2693(2) 0.0447(11) Uani 1 1 d . . .
C22 C 0.13068(18) 0.9539(4) 0.2771(3) 0.0641(14) Uani 1 1 d . . .
H22 H 0.1482 1.0017 0.2691 0.077 Uiso 1 1 calc R . .
C23 C 0.0964(2) 0.9795(5) 0.2963(3) 0.0838(18) Uani 1 1 d . . .
H23 H 0.0904 1.0438 0.3013 0.101 Uiso 1 1 calc R . .
C24 C 0.0710(2) 0.9076(6) 0.3081(3) 0.088(2) Uani 1 1 d . . .
H24 H 0.0481 0.9239 0.3221 0.105 Uiso 1 1 calc R . .
C25 C 0.0785(2) 0.8125(6) 0.2998(3) 0.0854(19) Uani 1 1 d . . .
H25 H 0.0603 0.7651 0.3068 0.102 Uiso 1 1 calc R . .
C26 C 0.11359(19) 0.7874(4) 0.2809(3) 0.0676(14) Uani 1 1 d . . .
H26 H 0.1195 0.7231 0.2760 0.081 Uiso 1 1 calc R . .
C27 C 0.22042(16) 0.9501(3) 0.0968(3) 0.0442(10) Uani 1 1 d . . .
C28 C 0.27212(18) 0.9513(4) 0.1627(3) 0.0602(13) Uani 1 1 d . . .
H28 H 0.2806 0.9315 0.2129 0.072 Uiso 1 1 calc R . .
C29 C 0.3113(2) 0.9813(4) 0.1557(4) 0.0734(15) Uani 1 1 d . . .
H29 H 0.3461 0.9814 0.2007 0.088 Uiso 1 1 calc R . .
C30 C 0.2993(3) 1.0112(4) 0.0822(4) 0.0808(17) Uani 1 1 d . . .
H30 H 0.3259 1.0314 0.0773 0.097 Uiso 1 1 calc R . .
C31 C 0.2484(2) 1.0114(4) 0.0162(4) 0.0760(16) Uani 1 1 d . . .
H31 H 0.2403 1.0321 -0.0336 0.091 Uiso 1 1 calc R . .
C32 C 0.20881(19) 0.9811(3) 0.0229(3) 0.0585(13) Uani 1 1 d . . .
H32 H 0.1741 0.9814 -0.0224 0.070 Uiso 1 1 calc R . .
C33 C 0.10947(17) 0.9554(3) 0.0331(2) 0.0475(11) Uani 1 1 d . . .
C34 C 0.1031(2) 1.0503(5) 0.0412(4) 0.100(2) Uani 1 1 d . . .
H34 H 0.1311 1.0851 0.0834 0.120 Uiso 1 1 calc R . .
C35 C 0.0554(3) 1.0963(5) -0.0123(4) 0.108(2) Uani 1 1 d . . .
H35 H 0.0522 1.1616 -0.0060 0.129 Uiso 1 1 calc R . .
C36 C 0.0145(2) 1.0484(5) -0.0721(3) 0.0790(18) Uani 1 1 d . . .
H36 H -0.0176 1.0792 -0.1068 0.095 Uiso 1 1 calc R . .
C37 C 0.0201(2) 0.9543(5) -0.0820(4) 0.096(2) Uani 1 1 d . . .
H37 H -0.0084 0.9205 -0.1244 0.115 Uiso 1 1 calc R . .
C38 C 0.0675(2) 0.9073(4) -0.0299(3) 0.0794(17) Uani 1 1 d . . .
H38 H 0.0707 0.8426 -0.0380 0.095 Uiso 1 1 calc R . .


_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
N1 P1 1.561(3) . ?
N1 P2 1.609(3) . ?
N2 P2 1.588(3) . ?
N2 P3 1.595(3) . ?
N3 P1 1.586(3) . ?
N3 P3 1.632(3) . ?
P1 O2 1.586(3) . ?
P1 O1 1.596(3) . ?
P2 C15 1.799(4) . ?
P2 C21 1.800(4) . ?
P3 C27 1.800(4) . ?
P3 C33 1.812(4) . ?
O1 C1 1.403(5) . ?
O2 C8 1.395(5) . ?
O3 C7 1.217(5) . ?
O4 C7 1.305(5) . ?
O4 H4 0.8200 . ?
O5 C14 1.217(6) . ?
O6 C14 1.292(7) . ?
O6 H6 0.8200 . ?
C1 C6 1.369(6) . ?
C1 C2 1.376(6) . ?
C2 C3 1.380(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.388(6) . ?
C3 C7 1.482(6) . ?
C4 C5 1.375(6) . ?
C4 H4A 0.9300 . ?
C5 C6 1.384(7) . ?
C5 H5 0.9300 . ?
C6 H6A 0.9300 . ?
C8 C13 1.375(6) . ?
C8 C9 1.375(6) . ?
C9 C10 1.391(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.378(7) . ?
C10 C14 1.474(7) . ?
C11 C12 1.367(7) . ?
C11 H11 0.9300 . ?
C12 C13 1.380(7) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C16 1.382(5) . ?
C15 C20 1.395(6) . ?
C16 C17 1.383(6) . ?
C16 H16 0.9300 . ?
C17 C18 1.367(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.373(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.378(6) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.378(6) . ?
C21 C22 1.383(6) . ?
C22 C23 1.375(7) . ?
C22 H22 0.9300 . ?
C23 C24 1.375(8) . ?
C23 H23 0.9300 . ?
C24 C25 1.370(8) . ?
C24 H24 0.9300 . ?
C25 C26 1.390(7) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.376(6) . ?
C27 C32 1.385(6) . ?
C28 C29 1.370(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.367(7) . ?
C29 H29 0.9300 . ?
C30 C31 1.362(7) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(6) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.358(7) . ?
C33 C38 1.364(6) . ?
C34 C35 1.389(7) . ?
C34 H34 0.9300 . ?
C35 C36 1.324(8) . ?
C35 H35 0.9300 . ?
C36 C37 1.350(8) . ?
C36 H36 0.9300 . ?
C37 C38 1.387(7) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?

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
P1 N1 P2 122.3(2) . . ?
P2 N2 P3 123.0(2) . . ?
P1 N3 P3 122.1(2) . . ?
N1 P1 O2 110.51(17) . . ?
N1 P1 N3 117.31(18) . . ?
O2 P1 N3 110.36(17) . . ?
N1 P1 O1 113.40(18) . . ?
O2 P1 O1 93.20(16) . . ?
N3 P1 O1 109.46(16) . . ?
N2 P2 N1 116.62(17) . . ?
N2 P2 C15 109.27(19) . . ?
N1 P2 C15 106.99(19) . . ?
N2 P2 C21 109.30(19) . . ?
N1 P2 C21 109.25(19) . . ?
C15 P2 C21 104.73(18) . . ?
N2 P3 N3 115.39(17) . . ?
N2 P3 C27 107.77(19) . . ?
N3 P3 C27 107.74(18) . . ?
N2 P3 C33 111.67(18) . . ?
N3 P3 C33 106.80(19) . . ?
C27 P3 C33 107.1(2) . . ?
C1 O1 P1 121.3(3) . . ?
C8 O2 P1 121.0(3) . . ?
C7 O4 H4 109.5 . . ?
C14 O6 H6 109.5 . . ?
C6 C1 C2 121.3(4) . . ?
C6 C1 O1 119.8(4) . . ?
C2 C1 O1 118.8(4) . . ?
C1 C2 C3 119.6(4) . . ?
C1 C2 H2 120.2 . . ?
C3 C2 H2 120.2 . . ?
C2 C3 C4 119.8(4) . . ?
C2 C3 C7 120.8(4) . . ?
C4 C3 C7 119.4(4) . . ?
C5 C4 C3 119.6(5) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 120.8(5) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 118.8(4) . . ?
C1 C6 H6A 120.6 . . ?
C5 C6 H6A 120.6 . . ?
O3 C7 O4 123.3(4) . . ?
O3 C7 C3 124.1(4) . . ?
O4 C7 C3 112.7(4) . . ?
C13 C8 C9 121.2(4) . . ?
C13 C8 O2 118.9(4) . . ?
C9 C8 O2 119.8(4) . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 H9 120.2 . . ?
C10 C9 H9 120.2 . . ?
C11 C10 C9 119.4(5) . . ?
C11 C10 C14 119.8(5) . . ?
C9 C10 C14 120.8(5) . . ?
C12 C11 C10 120.0(5) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 121.4(5) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 118.4(5) . . ?
C8 C13 H13 120.8 . . ?
C12 C13 H13 120.8 . . ?
O5 C14 O6 121.8(6) . . ?
O5 C14 C10 123.1(6) . . ?
O6 C14 C10 115.1(5) . . ?
C16 C15 C20 118.5(4) . . ?
C16 C15 P2 121.9(3) . . ?
C20 C15 P2 119.6(3) . . ?
C15 C16 C17 120.8(4) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C17 C18 C19 120.0(4) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.5(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.1(4) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C26 C21 C22 119.7(4) . . ?
C26 C21 P2 121.5(4) . . ?
C22 C21 P2 118.7(4) . . ?
C23 C22 C21 121.2(5) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C22 C23 C24 118.4(6) . . ?
C22 C23 H23 120.8 . . ?
C24 C23 H23 120.8 . . ?
C25 C24 C23 121.7(5) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
C24 C25 C26 119.4(6) . . ?
C24 C25 H25 120.3 . . ?
C26 C25 H25 120.3 . . ?
C21 C26 C25 119.6(6) . . ?
C21 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C28 C27 C32 118.3(4) . . ?
C28 C27 P3 119.5(3) . . ?
C32 C27 P3 121.8(3) . . ?
C29 C28 C27 121.1(5) . . ?
C29 C28 H28 119.4 . . ?
C27 C28 H28 119.4 . . ?
C30 C29 C28 119.9(5) . . ?
C30 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C31 C30 C29 120.1(5) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C30 C31 C32 120.3(5) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C27 120.3(5) . . ?
C31 C32 H32 119.8 . . ?
C27 C32 H32 119.8 . . ?
C34 C33 C38 117.5(5) . . ?
C34 C33 P3 120.2(4) . . ?
C38 C33 P3 122.3(4) . . ?
C33 C34 C35 121.2(6) . . ?
C33 C34 H34 119.4 . . ?
C35 C34 H34 119.4 . . ?
C36 C35 C34 120.9(6) . . ?
C36 C35 H35 119.6 . . ?
C34 C35 H35 119.6 . . ?
C35 C36 C37 119.0(5) . . ?
C35 C36 H36 120.5 . . ?
C37 C36 H36 120.5 . . ?
C36 C37 C38 121.1(6) . . ?
C36 C37 H37 119.5 . . ?
C38 C37 H37 119.5 . . ?
C33 C38 C37 120.3(6) . . ?
C33 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?

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
P2 N1 P1 O2 -145.7(2) . . . . ?
P2 N1 P1 N3 -18.1(3) . . . . ?
P2 N1 P1 O1 111.1(2) . . . . ?
P3 N3 P1 N1 15.1(3) . . . . ?
P3 N3 P1 O2 142.8(2) . . . . ?
P3 N3 P1 O1 -116.0(2) . . . . ?
P3 N2 P2 N1 10.6(3) . . . . ?
P3 N2 P2 C15 132.0(2) . . . . ?
P3 N2 P2 C21 -113.9(3) . . . . ?
P1 N1 P2 N2 5.8(3) . . . . ?
P1 N1 P2 C15 -116.9(3) . . . . ?
P1 N1 P2 C21 130.3(2) . . . . ?
P2 N2 P3 N3 -13.1(3) . . . . ?
P2 N2 P3 C27 -133.5(2) . . . . ?
P2 N2 P3 C33 109.1(3) . . . . ?
P1 N3 P3 N2 -0.1(3) . . . . ?
P1 N3 P3 C27 120.3(2) . . . . ?
P1 N3 P3 C33 -124.9(2) . . . . ?
N1 P1 O1 C1 -76.0(3) . . . . ?
O2 P1 O1 C1 170.0(3) . . . . ?
N3 P1 O1 C1 57.1(3) . . . . ?
N1 P1 O2 C8 52.2(4) . . . . ?
N3 P1 O2 C8 -79.2(3) . . . . ?
O1 P1 O2 C8 168.7(3) . . . . ?
P1 O1 C1 C6 79.5(5) . . . . ?
P1 O1 C1 C2 -104.5(4) . . . . ?
C6 C1 C2 C3 -0.1(7) . . . . ?
O1 C1 C2 C3 -176.1(4) . . . . ?
C1 C2 C3 C4 0.2(7) . . . . ?
C1 C2 C3 C7 178.5(4) . . . . ?
C2 C3 C4 C5 -1.0(8) . . . . ?
C7 C3 C4 C5 -179.3(5) . . . . ?
C3 C4 C5 C6 1.6(9) . . . . ?
C2 C1 C6 C5 0.7(7) . . . . ?
O1 C1 C6 C5 176.7(4) . . . . ?
C4 C5 C6 C1 -1.5(8) . . . . ?
C2 C3 C7 O3 -168.6(5) . . . . ?
C4 C3 C7 O3 9.7(8) . . . . ?
C2 C3 C7 O4 9.7(7) . . . . ?
C4 C3 C7 O4 -172.0(5) . . . . ?
P1 O2 C8 C13 101.7(4) . . . . ?
P1 O2 C8 C9 -81.3(5) . . . . ?
C13 C8 C9 C10 -1.0(7) . . . . ?
O2 C8 C9 C10 -177.9(4) . . . . ?
C8 C9 C10 C11 0.5(8) . . . . ?
C8 C9 C10 C14 -179.4(5) . . . . ?
C9 C10 C11 C12 1.1(8) . . . . ?
C14 C10 C11 C12 -179.1(6) . . . . ?
C10 C11 C12 C13 -2.2(9) . . . . ?
C9 C8 C13 C12 -0.1(8) . . . . ?
O2 C8 C13 C12 176.8(5) . . . . ?
C11 C12 C13 C8 1.7(9) . . . . ?
C11 C10 C14 O5 -1.3(10) . . . . ?
C9 C10 C14 O5 178.6(6) . . . . ?
C11 C10 C14 O6 -179.0(7) . . . . ?
C9 C10 C14 O6 0.9(10) . . . . ?
N2 P2 C15 C16 9.9(4) . . . . ?
N1 P2 C15 C16 137.0(3) . . . . ?
C21 P2 C15 C16 -107.1(4) . . . . ?
N2 P2 C15 C20 -169.3(3) . . . . ?
N1 P2 C15 C20 -42.2(4) . . . . ?
C21 P2 C15 C20 73.7(4) . . . . ?
C20 C15 C16 C17 1.8(6) . . . . ?
P2 C15 C16 C17 -177.3(3) . . . . ?
C15 C16 C17 C18 -0.7(7) . . . . ?
C16 C17 C18 C19 -0.7(7) . . . . ?
C17 C18 C19 C20 0.9(8) . . . . ?
C18 C19 C20 C15 0.3(7) . . . . ?
C16 C15 C20 C19 -1.6(6) . . . . ?
P2 C15 C20 C19 177.5(4) . . . . ?
N2 P2 C21 C26 150.8(4) . . . . ?
N1 P2 C21 C26 22.1(4) . . . . ?
C15 P2 C21 C26 -92.2(4) . . . . ?
N2 P2 C21 C22 -32.9(4) . . . . ?
N1 P2 C21 C22 -161.6(3) . . . . ?
C15 P2 C21 C22 84.1(4) . . . . ?
C26 C21 C22 C23 0.1(7) . . . . ?
P2 C21 C22 C23 -176.3(4) . . . . ?
C21 C22 C23 C24 0.2(8) . . . . ?
C22 C23 C24 C25 -1.1(9) . . . . ?
C23 C24 C25 C26 1.5(9) . . . . ?
C22 C21 C26 C25 0.3(7) . . . . ?
P2 C21 C26 C25 176.6(4) . . . . ?
C24 C25 C26 C21 -1.1(8) . . . . ?
N2 P3 C27 C28 32.3(4) . . . . ?
N3 P3 C27 C28 -92.8(4) . . . . ?
C33 P3 C27 C28 152.6(4) . . . . ?
N2 P3 C27 C32 -154.9(4) . . . . ?
N3 P3 C27 C32 80.0(4) . . . . ?
C33 P3 C27 C32 -34.6(4) . . . . ?
C32 C27 C28 C29 -0.7(7) . . . . ?
P3 C27 C28 C29 172.4(4) . . . . ?
C27 C28 C29 C30 0.4(8) . . . . ?
C28 C29 C30 C31 0.2(9) . . . . ?
C29 C30 C31 C32 -0.3(9) . . . . ?
C30 C31 C32 C27 0.0(8) . . . . ?
C28 C27 C32 C31 0.6(7) . . . . ?
P3 C27 C32 C31 -172.4(4) . . . . ?
N2 P3 C33 C34 52.6(5) . . . . ?
N3 P3 C33 C34 179.6(4) . . . . ?
C27 P3 C33 C34 -65.2(5) . . . . ?
N2 P3 C33 C38 -125.5(4) . . . . ?
N3 P3 C33 C38 1.5(5) . . . . ?
C27 P3 C33 C38 116.7(4) . . . . ?
C38 C33 C34 C35 0.4(9) . . . . ?
P3 C33 C34 C35 -177.7(5) . . . . ?
C33 C34 C35 C36 1.2(11) . . . . ?
C34 C35 C36 C37 -1.9(11) . . . . ?
C35 C36 C37 C38 1.0(10) . . . . ?
C34 C33 C38 C37 -1.3(8) . . . . ?
P3 C33 C38 C37 176.8(5) . . . . ?
C36 C37 C38 C33 0.7(10) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.638
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.057
_database_code_depnum_ccdc_archive 'CCDC 1007181'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compd4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C40 H34 N3 O6 P3'
_chemical_formula_sum            'C40 H34 N3 O6 P3'
_chemical_formula_weight         745.61
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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121
_symmetry_space_group_name_Hall  P2ac2ab

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

_cell_length_a                   10.7552(12)
_cell_length_b                   17.317(2)
_cell_length_c                   19.938(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3713.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    6709
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.334
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1552
_exptl_absorpt_coefficient_mu    0.212
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.962
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            35699
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_av_sigmaI/netI    0.0419
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6536
_reflns_number_gt                6300
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0439P)²+1.3967P] where P=(Fo²+2Fc²)/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_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(8)
_refine_ls_number_reflns         6536
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1037
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_restrained_S_all      1.219
_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
P1 P 0.47935(7) 0.70992(4) 0.11111(4) 0.01469(18) Uani 1 1 d . . .
P2 P 0.32726(7) 0.57968(4) 0.11414(4) 0.01425(18) Uani 1 1 d . . .
P3 P 0.57987(7) 0.56605(4) 0.14313(4) 0.01374(17) Uani 1 1 d . . .
N1 N 0.3481(2) 0.67096(14) 0.10454(14) 0.0196(6) Uani 1 1 d . . .
N2 N 0.4468(2) 0.52845(14) 0.13080(13) 0.0167(6) Uani 1 1 d . . .
N3 N 0.5949(2) 0.65733(14) 0.12852(13) 0.0182(6) Uani 1 1 d . . .
O1 O 0.4754(2) 0.78305(11) 0.16041(10) 0.0190(5) Uani 1 1 d . . .
O2 O 0.5058(2) 0.76260(11) 0.04669(10) 0.0181(5) Uani 1 1 d . . .
O3 O 0.6511(2) 0.78010(14) 0.46499(11) 0.0277(6) Uani 1 1 d . . .
O4 O 0.4487(2) 0.75142(13) 0.47555(11) 0.0232(5) Uani 1 1 d . . .
O5 O 0.4002(2) 0.69721(15) -0.26228(11) 0.0316(6) Uani 1 1 d . . .
O6 O 0.5728(2) 0.62851(15) -0.24236(11) 0.0331(6) Uani 1 1 d . . .
C1 C 0.4920(3) 0.77573(17) 0.22922(15) 0.0173(7) Uani 1 1 d . . .
C2 C 0.3980(3) 0.74614(18) 0.26958(16) 0.0213(7) Uani 1 1 d . . .
H2 H 0.3243 0.7283 0.2508 0.026 Uiso 1 1 calc R . .
C3 C 0.4159(3) 0.74377(18) 0.33786(16) 0.0220(7) Uani 1 1 d . . .
H3 H 0.3534 0.7244 0.3653 0.026 Uiso 1 1 calc R . .
C4 C 0.5265(3) 0.77006(17) 0.36647(15) 0.0167(7) Uani 1 1 d . . .
C5 C 0.6186(3) 0.79927(18) 0.32490(16) 0.0188(7) Uani 1 1 d . . .
H5 H 0.6930 0.8165 0.3434 0.023 Uiso 1 1 calc R . .
C6 C 0.6009(3) 0.80308(17) 0.25639(16) 0.0185(7) Uani 1 1 d . . .
H6 H 0.6621 0.8240 0.2289 0.022 Uiso 1 1 calc R . .
C7 C 0.5511(3) 0.76788(17) 0.43994(16) 0.0184(7) Uani 1 1 d . . .
C8 C 0.4642(3) 0.7527(2) 0.54761(17) 0.0313(9) Uani 1 1 d . . .
H8A H 0.5326 0.7200 0.5599 0.047 Uiso 1 1 calc R . .
H8B H 0.3896 0.7343 0.5687 0.047 Uiso 1 1 calc R . .
H8C H 0.4807 0.8046 0.5621 0.047 Uiso 1 1 calc R . .
C9 C 0.4949(3) 0.73357(17) -0.01759(15) 0.0188(7) Uani 1 1 d . . .
C10 C 0.3966(3) 0.75909(18) -0.05677(16) 0.0197(7) Uani 1 1 d . . .
H10 H 0.3351 0.7904 -0.0384 0.024 Uiso 1 1 calc R . .
C11 C 0.3911(3) 0.73755(18) -0.12315(16) 0.0205(7) Uani 1 1 d . . .
H11 H 0.3256 0.7548 -0.1497 0.025 Uiso 1 1 calc R . .
C12 C 0.4821(3) 0.69038(18) -0.15102(16) 0.0190(7) Uani 1 1 d . . .
C13 C 0.5763(3) 0.66258(19) -0.11022(18) 0.0279(8) Uani 1 1 d . . .
H13 H 0.6355 0.6291 -0.1278 0.034 Uiso 1 1 calc R . .
C14 C 0.5831(3) 0.6842(2) -0.04351(17) 0.0265(8) Uani 1 1 d . . .
H14 H 0.6467 0.6655 -0.0164 0.032 Uiso 1 1 calc R . .
C15 C 0.4779(3) 0.67331(19) -0.22387(17) 0.0233(7) Uani 1 1 d . . .
C16 C 0.5778(4) 0.6075(3) -0.31210(18) 0.0516(12) Uani 1 1 d . . .
H16A H 0.5001 0.5846 -0.3251 0.077 Uiso 1 1 calc R . .
H16B H 0.6438 0.5710 -0.3190 0.077 Uiso 1 1 calc R . .
H16C H 0.5927 0.6527 -0.3387 0.077 Uiso 1 1 calc R . .
C17 C 0.2551(3) 0.54287(17) 0.03877(15) 0.0148(7) Uani 1 1 d . . .
C18 C 0.2010(3) 0.59227(19) -0.00790(15) 0.0192(7) Uani 1 1 d . . .
H18 H 0.2022 0.6453 -0.0008 0.023 Uiso 1 1 calc R . .
C19 C 0.1453(3) 0.5624(2) -0.06496(16) 0.0231(7) Uani 1 1 d . . .
H19 H 0.1078 0.5954 -0.0957 0.028 Uiso 1 1 calc R . .
C20 C 0.1454(3) 0.4840(2) -0.07628(16) 0.0224(8) Uani 1 1 d . . .
H20 H 0.1084 0.4642 -0.1148 0.027 Uiso 1 1 calc R . .
C21 C 0.2002(3) 0.4344(2) -0.03050(16) 0.0231(7) Uani 1 1 d . . .
H21 H 0.2003 0.3815 -0.0384 0.028 Uiso 1 1 calc R . .
C22 C 0.2549(3) 0.46344(18) 0.02688(16) 0.0196(7) Uani 1 1 d . . .
H22 H 0.2915 0.4301 0.0576 0.023 Uiso 1 1 calc R . .
C23 C 0.2154(3) 0.56778(18) 0.18085(15) 0.0160(6) Uani 1 1 d . . .
C24 C 0.1105(3) 0.6147(2) 0.18363(17) 0.0262(8) Uani 1 1 d . . .
H24 H 0.0964 0.6507 0.1499 0.031 Uiso 1 1 calc R . .
C25 C 0.0275(3) 0.6082(2) 0.23574(18) 0.0327(9) Uani 1 1 d . . .
H25 H -0.0419 0.6402 0.2374 0.039 Uiso 1 1 calc R . .
C26 C 0.0472(3) 0.5540(2) 0.28573(19) 0.0349(9) Uani 1 1 d . . .
H26 H -0.0093 0.5494 0.3208 0.042 Uiso 1 1 calc R . .
C27 C 0.1505(3) 0.5071(2) 0.28362(18) 0.0325(9) Uani 1 1 d . . .
H27 H 0.1635 0.4710 0.3174 0.039 Uiso 1 1 calc R . .
C28 C 0.2353(3) 0.5133(2) 0.23156(17) 0.0260(8) Uani 1 1 d . . .
H28 H 0.3049 0.4815 0.2304 0.031 Uiso 1 1 calc R . .
C29 C 0.6915(3) 0.51443(17) 0.09269(14) 0.0138(6) Uani 1 1 d . . .
C30 C 0.6613(3) 0.44350(18) 0.06360(16) 0.0197(7) Uani 1 1 d . . .
H30 H 0.5812 0.4239 0.0677 0.024 Uiso 1 1 calc R . .
C31 C 0.7504(3) 0.40255(19) 0.02869(16) 0.0222(7) Uani 1 1 d . . .
H31 H 0.7303 0.3550 0.0100 0.027 Uiso 1 1 calc R . .
C32 C 0.8689(3) 0.43159(19) 0.02140(15) 0.0200(7) Uani 1 1 d . . .
H32 H 0.9283 0.4038 -0.0024 0.024 Uiso 1 1 calc R . .
C33 C 0.8995(3) 0.50205(19) 0.04955(16) 0.0216(7) Uani 1 1 d . . .
H33 H 0.9792 0.5220 0.0440 0.026 Uiso 1 1 calc R . .
C34 C 0.8119(3) 0.54298(18) 0.08603(15) 0.0180(7) Uani 1 1 d . . .
H34 H 0.8335 0.5896 0.1061 0.022 Uiso 1 1 calc R . .
C35 C 0.6292(3) 0.54775(18) 0.22835(15) 0.0153(7) Uani 1 1 d . . .
C36 C 0.6112(3) 0.47412(18) 0.25539(16) 0.0203(7) Uani 1 1 d . . .
H36 H 0.5736 0.4358 0.2298 0.024 Uiso 1 1 calc R . .
C37 C 0.6493(3) 0.4584(2) 0.32008(16) 0.0233(8) Uani 1 1 d . . .
H37 H 0.6386 0.4092 0.3379 0.028 Uiso 1 1 calc R . .
C38 C 0.7035(3) 0.5159(2) 0.35835(17) 0.0241(8) Uani 1 1 d . . .
H38 H 0.7289 0.5051 0.4020 0.029 Uiso 1 1 calc R . .
C39 C 0.7203(3) 0.5885(2) 0.33266(17) 0.0264(8) Uani 1 1 d . . .
H39 H 0.7559 0.6269 0.3589 0.032 Uiso 1 1 calc R . .
C40 C 0.6841(3) 0.60446(19) 0.26769(16) 0.0209(7) Uani 1 1 d . . .
H40 H 0.6966 0.6536 0.2501 0.025 Uiso 1 1 calc R . .


_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
P1 N1 1.570(3) . ?
P1 N3 1.579(3) . ?
P1 O2 1.601(2) . ?
P1 O1 1.604(2) . ?
P2 N2 1.597(3) . ?
P2 N1 1.608(3) . ?
P2 C23 1.805(3) . ?
P2 C17 1.808(3) . ?
P3 N2 1.592(3) . ?
P3 N3 1.615(3) . ?
P3 C29 1.803(3) . ?
P3 C35 1.808(3) . ?
O1 C1 1.389(4) . ?
O2 C9 1.382(4) . ?
O3 C7 1.205(4) . ?
O4 C7 1.341(4) . ?
O4 C8 1.447(4) . ?
O5 C15 1.207(4) . ?
O6 C15 1.334(4) . ?
O6 C16 1.438(4) . ?
C1 C6 1.375(4) . ?
C1 C2 1.390(4) . ?
C2 C3 1.376(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.395(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(4) . ?
C4 C7 1.489(4) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 C14 1.378(5) . ?
C9 C10 1.387(4) . ?
C10 C11 1.376(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.391(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(5) . ?
C12 C15 1.483(5) . ?
C13 C14 1.384(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.391(4) . ?
C17 C22 1.396(4) . ?
C18 C19 1.386(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9300 . ?
C20 C21 1.385(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.381(4) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.392(4) . ?
C23 C28 1.399(4) . ?
C24 C25 1.374(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.385(5) . ?
C25 H25 0.9300 . ?
C26 C27 1.377(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.386(5) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 C34 1.392(4) . ?
C29 C30 1.397(4) . ?
C30 C31 1.380(5) . ?
C30 H30 0.9300 . ?
C31 C32 1.378(5) . ?
C31 H31 0.9300 . ?
C32 C33 1.383(5) . ?
C32 H32 0.9300 . ?
C33 C34 1.386(5) . ?
C33 H33 0.9300 . ?
C34 H34 0.9300 . ?
C35 C40 1.389(4) . ?
C35 C36 1.398(4) . ?
C36 C37 1.381(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.383(5) . ?
C37 H37 0.9300 . ?
C38 C39 1.369(5) . ?
C38 H38 0.9300 . ?
C39 C40 1.381(5) . ?
C39 H39 0.9300 . ?
C40 H40 0.9300 . ?

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
N1 P1 N3 118.55(13) . . ?
N1 P1 O2 109.74(13) . . ?
N3 P1 O2 111.42(13) . . ?
N1 P1 O1 111.49(13) . . ?
N3 P1 O1 109.98(13) . . ?
O2 P1 O1 92.66(11) . . ?
N2 P2 N1 117.32(13) . . ?
N2 P2 C23 108.64(14) . . ?
N1 P2 C23 107.02(14) . . ?
N2 P2 C17 108.83(13) . . ?
N1 P2 C17 107.91(14) . . ?
C23 P2 C17 106.62(13) . . ?
N2 P3 N3 117.53(13) . . ?
N2 P3 C29 108.05(14) . . ?
N3 P3 C29 108.55(14) . . ?
N2 P3 C35 109.70(14) . . ?
N3 P3 C35 108.16(14) . . ?
C29 P3 C35 104.00(13) . . ?
P1 N1 P2 122.52(16) . . ?
P3 N2 P2 121.92(15) . . ?
P1 N3 P3 121.71(16) . . ?
C1 O1 P1 121.99(18) . . ?
C9 O2 P1 121.45(18) . . ?
C7 O4 C8 115.3(3) . . ?
C15 O6 C16 116.3(3) . . ?
C6 C1 O1 117.9(3) . . ?
C6 C1 C2 121.2(3) . . ?
O1 C1 C2 120.8(3) . . ?
C3 C2 C1 118.8(3) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C2 C3 C4 121.0(3) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 118.9(3) . . ?
C5 C4 C7 118.0(3) . . ?
C3 C4 C7 123.0(3) . . ?
C6 C5 C4 120.7(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C1 C6 C5 119.4(3) . . ?
C1 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
O3 C7 O4 123.4(3) . . ?
O3 C7 C4 124.2(3) . . ?
O4 C7 C4 112.4(3) . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C14 C9 O2 121.0(3) . . ?
C14 C9 C10 120.8(3) . . ?
O2 C9 C10 118.1(3) . . ?
C11 C10 C9 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 120.9(3) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 C15 121.9(3) . . ?
C11 C12 C15 119.2(3) . . ?
C14 C13 C12 120.6(3) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C9 C14 C13 119.5(3) . . ?
C9 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
O5 C15 O6 123.6(3) . . ?
O5 C15 C12 125.0(3) . . ?
O6 C15 C12 111.3(3) . . ?
O6 C16 H16A 109.5 . . ?
O6 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
O6 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 119.5(3) . . ?
C18 C17 P2 121.2(2) . . ?
C22 C17 P2 119.3(2) . . ?
C19 C18 C17 120.0(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19 119.9 . . ?
C18 C19 H19 119.9 . . ?
C19 C20 C21 120.2(3) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C22 C21 C20 120.1(3) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C21 C22 C17 120.0(3) . . ?
C21 C22 H22 120.0 . . ?
C17 C22 H22 120.0 . . ?
C24 C23 C28 119.2(3) . . ?
C24 C23 P2 120.2(2) . . ?
C28 C23 P2 120.5(2) . . ?
C25 C24 C23 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C23 C24 H24 119.7 . . ?
C24 C25 C26 120.0(3) . . ?
C24 C25 H25 120.0 . . ?
C26 C25 H25 120.0 . . ?
C27 C26 C25 120.1(3) . . ?
C27 C26 H26 119.9 . . ?
C25 C26 H26 119.9 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C27 C28 C23 119.6(3) . . ?
C27 C28 H28 120.2 . . ?
C23 C28 H28 120.2 . . ?
C34 C29 C30 119.3(3) . . ?
C34 C29 P3 119.8(2) . . ?
C30 C29 P3 120.9(2) . . ?
C31 C30 C29 120.0(3) . . ?
C31 C30 H30 120.0 . . ?
C29 C30 H30 120.0 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.7 . . ?
C30 C31 H31 119.7 . . ?
C31 C32 C33 120.0(3) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 H32 120.0 . . ?
C32 C33 C34 120.2(3) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.1(3) . . ?
C33 C34 H34 120.0 . . ?
C29 C34 H34 120.0 . . ?
C40 C35 C36 119.1(3) . . ?
C40 C35 P3 122.1(2) . . ?
C36 C35 P3 118.8(2) . . ?
C37 C36 C35 120.0(3) . . ?
C37 C36 H36 120.0 . . ?
C35 C36 H36 120.0 . . ?
C36 C37 C38 119.9(3) . . ?
C36 C37 H37 120.1 . . ?
C38 C37 H37 120.1 . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 119.9(3) . . ?
C38 C39 H39 120.1 . . ?
C40 C39 H39 120.1 . . ?
C39 C40 C35 120.5(3) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?

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
N3 P1 N1 P2 -0.6(3) . . . . ?
O2 P1 N1 P2 128.94(18) . . . . ?
O1 P1 N1 P2 -129.85(18) . . . . ?
N2 P2 N1 P1 -0.1(3) . . . . ?
C23 P2 N1 P1 122.19(19) . . . . ?
C17 P2 N1 P1 -123.40(19) . . . . ?
N3 P3 N2 P2 -8.0(2) . . . . ?
C29 P3 N2 P2 -131.20(18) . . . . ?
C35 P3 N2 P2 116.03(19) . . . . ?
N1 P2 N2 P3 4.6(2) . . . . ?
C23 P2 N2 P3 -116.85(19) . . . . ?
C17 P2 N2 P3 127.43(18) . . . . ?
N1 P1 N3 P3 -3.0(2) . . . . ?
O2 P1 N3 P3 -131.82(17) . . . . ?
O1 P1 N3 P3 126.89(17) . . . . ?
N2 P3 N3 P1 7.2(2) . . . . ?
C29 P3 N3 P1 130.14(18) . . . . ?
C35 P3 N3 P1 -117.61(19) . . . . ?
N1 P1 O1 C1 87.5(2) . . . . ?
N3 P1 O1 C1 -46.2(3) . . . . ?
O2 P1 O1 C1 -160.1(2) . . . . ?
N1 P1 O2 C9 -52.7(3) . . . . ?
N3 P1 O2 C9 80.6(2) . . . . ?
O1 P1 O2 C9 -166.7(2) . . . . ?
P1 O1 C1 C6 108.9(3) . . . . ?
P1 O1 C1 C2 -75.1(3) . . . . ?
C6 C1 C2 C3 -0.7(5) . . . . ?
O1 C1 C2 C3 -176.5(3) . . . . ?
C1 C2 C3 C4 -0.4(5) . . . . ?
C2 C3 C4 C5 0.4(5) . . . . ?
C2 C3 C4 C7 -179.2(3) . . . . ?
C3 C4 C5 C6 0.7(5) . . . . ?
C7 C4 C5 C6 -179.7(3) . . . . ?
O1 C1 C6 C5 177.7(3) . . . . ?
C2 C1 C6 C5 1.7(5) . . . . ?
C4 C5 C6 C1 -1.7(5) . . . . ?
C8 O4 C7 O3 2.8(4) . . . . ?
C8 O4 C7 C4 -176.6(3) . . . . ?
C5 C4 C7 O3 -10.3(5) . . . . ?
C3 C4 C7 O3 169.3(3) . . . . ?
C5 C4 C7 O4 169.1(3) . . . . ?
C3 C4 C7 O4 -11.3(4) . . . . ?
P1 O2 C9 C14 -74.2(4) . . . . ?
P1 O2 C9 C10 109.6(3) . . . . ?
C14 C9 C10 C11 -3.2(5) . . . . ?
O2 C9 C10 C11 173.1(3) . . . . ?
C9 C10 C11 C12 0.4(5) . . . . ?
C10 C11 C12 C13 2.6(5) . . . . ?
C10 C11 C12 C15 -175.5(3) . . . . ?
C11 C12 C13 C14 -2.9(5) . . . . ?
C15 C12 C13 C14 175.1(3) . . . . ?
O2 C9 C14 C13 -173.3(3) . . . . ?
C10 C9 C14 C13 2.9(5) . . . . ?
C12 C13 C14 C9 0.2(5) . . . . ?
C16 O6 C15 O5 -1.4(5) . . . . ?
C16 O6 C15 C12 179.4(3) . . . . ?
C13 C12 C15 O5 -178.2(3) . . . . ?
C11 C12 C15 O5 -0.2(5) . . . . ?
C13 C12 C15 O6 0.9(4) . . . . ?
C11 C12 C15 O6 178.9(3) . . . . ?
N2 P2 C17 C18 -143.4(2) . . . . ?
N1 P2 C17 C18 -15.1(3) . . . . ?
C23 P2 C17 C18 99.6(3) . . . . ?
N2 P2 C17 C22 35.9(3) . . . . ?
N1 P2 C17 C22 164.2(2) . . . . ?
C23 P2 C17 C22 -81.2(3) . . . . ?
C22 C17 C18 C19 1.3(4) . . . . ?
P2 C17 C18 C19 -179.4(2) . . . . ?
C17 C18 C19 C20 -1.2(5) . . . . ?
C18 C19 C20 C21 0.5(5) . . . . ?
C19 C20 C21 C22 0.2(5) . . . . ?
C20 C21 C22 C17 -0.1(5) . . . . ?
C18 C17 C22 C21 -0.6(5) . . . . ?
P2 C17 C22 C21 -179.9(2) . . . . ?
N2 P2 C23 C24 170.7(2) . . . . ?
N1 P2 C23 C24 43.1(3) . . . . ?
C17 P2 C23 C24 -72.2(3) . . . . ?
N2 P2 C23 C28 -7.0(3) . . . . ?
N1 P2 C23 C28 -134.6(3) . . . . ?
C17 P2 C23 C28 110.1(3) . . . . ?
C28 C23 C24 C25 0.5(5) . . . . ?
P2 C23 C24 C25 -177.3(3) . . . . ?
C23 C24 C25 C26 -0.7(5) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
C25 C26 C27 C28 -0.2(6) . . . . ?
C26 C27 C28 C23 0.0(5) . . . . ?
C24 C23 C28 C27 -0.1(5) . . . . ?
P2 C23 C28 C27 177.6(3) . . . . ?
N2 P3 C29 C34 170.1(2) . . . . ?
N3 P3 C29 C34 41.6(3) . . . . ?
C35 P3 C29 C34 -73.4(3) . . . . ?
N2 P3 C29 C30 -14.0(3) . . . . ?
N3 P3 C29 C30 -142.5(2) . . . . ?
C35 P3 C29 C30 102.5(3) . . . . ?
C34 C29 C30 C31 0.0(5) . . . . ?
P3 C29 C30 C31 -175.9(2) . . . . ?
C29 C30 C31 C32 -0.9(5) . . . . ?
C30 C31 C32 C33 0.4(5) . . . . ?
C31 C32 C33 C34 1.0(5) . . . . ?
C32 C33 C34 C29 -2.0(5) . . . . ?
C30 C29 C34 C33 1.5(5) . . . . ?
P3 C29 C34 C33 177.4(2) . . . . ?
N2 P3 C35 C40 -136.6(3) . . . . ?
N3 P3 C35 C40 -7.3(3) . . . . ?
C29 P3 C35 C40 108.0(3) . . . . ?
N2 P3 C35 C36 43.3(3) . . . . ?
N3 P3 C35 C36 172.7(2) . . . . ?
C29 P3 C35 C36 -72.1(3) . . . . ?
C40 C35 C36 C37 -0.8(5) . . . . ?
P3 C35 C36 C37 179.3(2) . . . . ?
C35 C36 C37 C38 1.0(5) . . . . ?
C36 C37 C38 C39 -0.2(5) . . . . ?
C37 C38 C39 C40 -0.7(5) . . . . ?
C38 C39 C40 C35 0.9(5) . . . . ?
C36 C35 C40 C39 -0.1(5) . . . . ?
P3 C35 C40 C39 179.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.394
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.061
_database_code_depnum_ccdc_archive 'CCDC 1007182'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compd5

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H30 N3 O6 P3, C H4 O'
_chemical_formula_sum            'C39 H34 N3 O7 P3'
_chemical_formula_weight         749.60

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   10.7687(16)
_cell_length_b                   11.1585(17)
_cell_length_c                   15.827(2)
_cell_angle_alpha                96.595(3)
_cell_angle_beta                 102.633(3)
_cell_angle_gamma                106.603(3)
_cell_volume                     1746.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.154
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.426
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_exptl_absorpt_coefficient_mu    0.227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.958
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16884
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6145
_reflns_number_gt                5045
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0487P)²+1.5110P] where P=(Fo²+2Fc²)/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         6130
_refine_ls_number_parameters     471
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1138
_refine_ls_wR_factor_gt          0.1081
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_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
P1 P 0.55800(6) 0.26651(6) 0.11866(4) 0.01366(16) Uani 1 1 d . . .
P2 P 0.37025(6) 0.09252(6) 0.17999(4) 0.01401(16) Uani 1 1 d . . .
P3 P 0.41981(6) 0.35620(6) 0.22854(4) 0.01371(16) Uani 1 1 d . . .
N1 N 0.4829(2) 0.12657(19) 0.12634(13) 0.0170(5) Uani 1 1 d . . .
N2 N 0.3429(2) 0.21127(19) 0.23136(13) 0.0163(5) Uani 1 1 d . . .
N3 N 0.5173(2) 0.37722(19) 0.16354(13) 0.0152(5) Uani 1 1 d . . .
O1 O 0.71777(16) 0.29438(16) 0.14693(11) 0.0165(4) Uani 1 1 d . . .
O2 O 0.55875(16) 0.27715(16) 0.01929(11) 0.0170(4) Uani 1 1 d . . .
O3 O 0.9627(2) 0.3277(2) 0.55296(12) 0.0337(5) Uani 1 1 d . . .
H3A H 0.9946 0.3093 0.5998 0.051 Uiso 1 1 calc R . .
O4 O 0.98839(19) 0.14456(18) 0.49885(12) 0.0290(5) Uani 1 1 d . . .
O5 O 0.08557(19) 0.30976(18) -0.28790(12) 0.0268(4) Uani 1 1 d . . .
O6 O 0.1310(2) 0.13980(18) -0.34632(12) 0.0286(5) Uani 1 1 d . . .
H6A H 0.0731 0.1420 -0.3889 0.043 Uiso 1 1 calc R . .
O7 O 0.1864(2) 0.1610(2) 0.35559(15) 0.0420(6) Uani 1 1 d . . .
H7 H 0.2299 0.1724 0.3190 0.063 Uiso 1 1 calc R . .
C1 C 0.7787(2) 0.2841(2) 0.23212(16) 0.0158(5) Uani 1 1 d . . .
C2 C 0.8223(2) 0.1801(2) 0.24232(16) 0.0187(6) Uani 1 1 d . . .
H2 H 0.8111 0.1192 0.1935 0.022 Uiso 1 1 calc R . .
C3 C 0.8830(3) 0.1679(2) 0.32619(17) 0.0200(6) Uani 1 1 d . . .
H3 H 0.9133 0.0988 0.3340 0.024 Uiso 1 1 calc R . .
C4 C 0.8984(2) 0.2596(2) 0.39877(16) 0.0186(6) Uani 1 1 d . . .
C5 C 0.8586(2) 0.3658(2) 0.38639(17) 0.0201(6) Uani 1 1 d . . .
H5 H 0.8720 0.4284 0.4347 0.024 Uiso 1 1 calc R . .
C6 C 0.7993(2) 0.3791(2) 0.30283(17) 0.0184(6) Uani 1 1 d . . .
H6 H 0.7736 0.4506 0.2943 0.022 Uiso 1 1 calc R . .
C7 C 0.9541(3) 0.2417(2) 0.48864(17) 0.0207(6) Uani 1 1 d . . .
C8 C 0.4461(2) 0.2596(2) -0.04982(16) 0.0157(5) Uani 1 1 d . . .
C9 C 0.4187(3) 0.1621(2) -0.12046(16) 0.0200(6) Uani 1 1 d . . .
H9 H 0.4650 0.1033 -0.1171 0.024 Uiso 1 1 calc R . .
C10 C 0.3217(3) 0.1536(2) -0.19587(17) 0.0206(6) Uani 1 1 d . . .
H10 H 0.3040 0.0896 -0.2443 0.025 Uiso 1 1 calc R . .
C11 C 0.2502(2) 0.2393(2) -0.20055(16) 0.0176(6) Uani 1 1 d . . .
C12 C 0.2764(3) 0.3348(2) -0.12794(16) 0.0176(6) Uani 1 1 d . . .
H12 H 0.2277 0.3916 -0.1304 0.021 Uiso 1 1 calc R . .
C13 C 0.3748(2) 0.3453(2) -0.05209(16) 0.0170(5) Uani 1 1 d . . .
H13 H 0.3928 0.4089 -0.0034 0.020 Uiso 1 1 calc R . .
C14 C 0.1480(3) 0.2301(2) -0.28281(17) 0.0201(6) Uani 1 1 d . . .
C15 C 0.4196(3) 0.0000(2) 0.26054(16) 0.0162(5) Uani 1 1 d . . .
C16 C 0.5398(3) 0.0564(3) 0.32683(16) 0.0196(6) Uani 1 1 d . . .
H16 H 0.5941 0.1381 0.3273 0.023 Uiso 1 1 calc R . .
C17 C 0.5781(3) -0.0088(3) 0.39149(17) 0.0234(6) Uani 1 1 d . . .
H17 H 0.6577 0.0297 0.4356 0.028 Uiso 1 1 calc R . .
C18 C 0.4993(3) -0.1304(3) 0.39137(19) 0.0276(7) Uani 1 1 d . . .
H18 H 0.5250 -0.1736 0.4355 0.033 Uiso 1 1 calc R . .
C19 C 0.3821(3) -0.1877(3) 0.32519(19) 0.0317(7) Uani 1 1 d . . .
H19 H 0.3296 -0.2703 0.3241 0.038 Uiso 1 1 calc R . .
C20 C 0.3422(3) -0.1228(3) 0.26039(18) 0.0258(6) Uani 1 1 d . . .
H20 H 0.2627 -0.1620 0.2164 0.031 Uiso 1 1 calc R . .
C21 C 0.2155(2) -0.0131(2) 0.10676(16) 0.0157(5) Uani 1 1 d . . .
C22 C 0.2175(3) -0.0976(2) 0.03491(16) 0.0188(6) Uani 1 1 d . . .
H22 H 0.2984 -0.0937 0.0217 0.023 Uiso 1 1 calc R . .
C23 C 0.0996(3) -0.1864(2) -0.01629(17) 0.0220(6) Uani 1 1 d . . .
H23 H 0.1014 -0.2431 -0.0636 0.026 Uiso 1 1 calc R . .
C24 C -0.0218(3) -0.1918(3) 0.00225(17) 0.0234(6) Uani 1 1 d . . .
H24 H -0.1010 -0.2524 -0.0323 0.028 Uiso 1 1 calc R . .
C25 C -0.0253(3) -0.1072(3) 0.07212(17) 0.0228(6) Uani 1 1 d . . .
H25 H -0.1068 -0.1099 0.0839 0.027 Uiso 1 1 calc R . .
C26 C 0.0929(3) -0.0185(2) 0.12440(17) 0.0187(6) Uani 1 1 d . . .
H26 H 0.0906 0.0380 0.1716 0.022 Uiso 1 1 calc R . .
C27 C 0.5180(2) 0.4369(2) 0.33864(16) 0.0166(5) Uani 1 1 d . . .
C28 C 0.5367(3) 0.3703(2) 0.40722(16) 0.0181(6) Uani 1 1 d . . .
H28 H 0.4895 0.2840 0.3984 0.022 Uiso 1 1 calc R . .
C29 C 0.6253(3) 0.4323(3) 0.48847(17) 0.0231(6) Uani 1 1 d . . .
H29 H 0.6380 0.3871 0.5337 0.028 Uiso 1 1 calc R . .
C30 C 0.6945(3) 0.5605(3) 0.50233(17) 0.0239(6) Uani 1 1 d . . .
H30 H 0.7545 0.6016 0.5567 0.029 Uiso 1 1 calc R . .
C31 C 0.6748(3) 0.6281(3) 0.43555(18) 0.0235(6) Uani 1 1 d . . .
H31 H 0.7207 0.7149 0.4455 0.028 Uiso 1 1 calc R . .
C32 C 0.5873(3) 0.5677(2) 0.35387(17) 0.0198(6) Uani 1 1 d . . .
H32 H 0.5746 0.6139 0.3092 0.024 Uiso 1 1 calc R . .
C33 C 0.2998(2) 0.4382(2) 0.19643(16) 0.0150(5) Uani 1 1 d . . .
C34 C 0.1839(3) 0.4144(2) 0.22603(18) 0.0212(6) Uani 1 1 d . . .
H34 H 0.1677 0.3560 0.2630 0.025 Uiso 1 1 calc R . .
C35 C 0.0927(3) 0.4781(3) 0.20033(19) 0.0263(6) Uani 1 1 d . . .
H35 H 0.0170 0.4642 0.2217 0.032 Uiso 1 1 calc R . .
C36 C 0.1138(3) 0.5621(3) 0.14300(19) 0.0272(7) Uani 1 1 d . . .
H36 H 0.0506 0.6021 0.1243 0.033 Uiso 1 1 calc R . .
C37 C 0.2293(3) 0.5866(3) 0.11352(18) 0.0235(6) Uani 1 1 d . . .
H37 H 0.2442 0.6436 0.0755 0.028 Uiso 1 1 calc R . .
C38 C 0.3220(3) 0.5257(2) 0.14098(16) 0.0183(6) Uani 1 1 d . . .
H38 H 0.4002 0.5436 0.1222 0.022 Uiso 1 1 calc R . .
C39 C 0.2035(3) 0.0563(3) 0.3935(2) 0.0390(8) Uani 1 1 d . . .
H39A H 0.2974 0.0656 0.4113 0.059 Uiso 1 1 calc R . .
H39B H 0.1569 -0.0211 0.3510 0.059 Uiso 1 1 calc R . .
H39C H 0.1679 0.0532 0.4441 0.059 Uiso 1 1 calc R . .


_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
P1 N3 1.571(2) . ?
P1 N1 1.572(2) . ?
P1 O2 1.5923(17) . ?
P1 O1 1.6071(18) . ?
P2 N2 1.608(2) . ?
P2 N1 1.612(2) . ?
P2 C21 1.797(3) . ?
P2 C15 1.815(2) . ?
P3 N2 1.603(2) . ?
P3 N3 1.613(2) . ?
P3 C27 1.804(3) . ?
P3 C33 1.805(3) . ?
O1 C1 1.398(3) . ?
O2 C8 1.393(3) . ?
O3 C7 1.284(3) . ?
O3 H3A 0.8200 . ?
O4 C7 1.257(3) . ?
O5 C14 1.259(3) . ?
O6 C14 1.281(3) . ?
O6 H6A 0.8200 . ?
O7 C39 1.413(4) . ?
O7 H7 0.8200 . ?
C1 C6 1.382(4) . ?
C1 C2 1.383(3) . ?
C2 C3 1.386(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.394(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.391(4) . ?
C4 C7 1.478(4) . ?
C5 C6 1.381(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C9 1.383(3) . ?
C8 C13 1.386(3) . ?
C9 C10 1.377(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.388(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.393(4) . ?
C11 C14 1.481(3) . ?
C12 C13 1.385(3) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C15 C20 1.385(4) . ?
C15 C16 1.401(3) . ?
C16 C17 1.380(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.380(4) . ?
C17 H17 0.9300 . ?
C18 C19 1.381(4) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(4) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C26 1.394(4) . ?
C21 C22 1.399(3) . ?
C22 C23 1.377(4) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9300 . ?
C24 C25 1.384(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(4) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.395(4) . ?
C27 C32 1.402(4) . ?
C28 C29 1.387(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.378(4) . ?
C29 H29 0.9300 . ?
C30 C31 1.381(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.385(4) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.392(4) . ?
C33 C34 1.394(4) . ?
C34 C35 1.387(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.385(4) . ?
C35 H35 0.9300 . ?
C36 C37 1.388(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.383(4) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?

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
N3 P1 N1 117.77(11) . . ?
N3 P1 O2 111.11(10) . . ?
N1 P1 O2 111.41(10) . . ?
N3 P1 O1 111.73(10) . . ?
N1 P1 O1 110.23(10) . . ?
O2 P1 O1 91.58(9) . . ?
N2 P2 N1 116.31(11) . . ?
N2 P2 C21 109.69(11) . . ?
N1 P2 C21 109.40(11) . . ?
N2 P2 C15 107.68(11) . . ?
N1 P2 C15 108.45(11) . . ?
C21 P2 C15 104.65(11) . . ?
N2 P3 N3 116.23(11) . . ?
N2 P3 C27 108.70(11) . . ?
N3 P3 C27 108.34(11) . . ?
N2 P3 C33 110.02(11) . . ?
N3 P3 C33 107.14(11) . . ?
C27 P3 C33 105.92(11) . . ?
P1 N1 P2 123.22(13) . . ?
P3 N2 P2 122.65(13) . . ?
P1 N3 P3 122.92(13) . . ?
C1 O1 P1 118.75(15) . . ?
C8 O2 P1 125.64(15) . . ?
C7 O3 H3A 109.5 . . ?
C14 O6 H6A 109.5 . . ?
C39 O7 H7 109.5 . . ?
C6 C1 C2 121.8(2) . . ?
C6 C1 O1 120.0(2) . . ?
C2 C1 O1 118.1(2) . . ?
C1 C2 C3 119.1(2) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C2 C3 C4 119.8(2) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
C5 C4 C3 119.9(2) . . ?
C5 C4 C7 120.4(2) . . ?
C3 C4 C7 119.7(2) . . ?
C6 C5 C4 120.5(2) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 118.8(2) . . ?
C5 C6 H6 120.6 . . ?
C1 C6 H6 120.6 . . ?
O4 C7 O3 123.5(2) . . ?
O4 C7 C4 119.7(2) . . ?
O3 C7 C4 116.8(2) . . ?
C9 C8 C13 121.6(2) . . ?
C9 C8 O2 116.9(2) . . ?
C13 C8 O2 121.1(2) . . ?
C10 C9 C8 118.9(2) . . ?
C10 C9 H9 120.6 . . ?
C8 C9 H9 120.6 . . ?
C9 C10 C11 120.8(2) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 119.6(2) . . ?
C10 C11 C14 120.0(2) . . ?
C12 C11 C14 120.4(2) . . ?
C13 C12 C11 120.2(2) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C8 119.0(2) . . ?
C12 C13 H13 120.5 . . ?
C8 C13 H13 120.5 . . ?
O5 C14 O6 123.8(2) . . ?
O5 C14 C11 120.1(2) . . ?
O6 C14 C11 116.1(2) . . ?
C20 C15 C16 118.7(2) . . ?
C20 C15 P2 122.9(2) . . ?
C16 C15 P2 118.46(19) . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C18 C17 C16 120.6(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.5(3) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C18 C19 C20 120.4(3) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.6(3) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C26 C21 C22 119.2(2) . . ?
C26 C21 P2 120.47(19) . . ?
C22 C21 P2 120.15(19) . . ?
C23 C22 C21 120.0(2) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 120.4(2) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 119.9(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.4(2) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C28 C27 C32 119.0(2) . . ?
C28 C27 P3 121.6(2) . . ?
C32 C27 P3 119.18(19) . . ?
C29 C28 C27 120.4(2) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 120.2(2) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 120.0(2) . . ?
C29 C30 H30 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.6(3) . . ?
C30 C31 H31 119.7 . . ?
C32 C31 H31 119.7 . . ?
C31 C32 C27 119.8(2) . . ?
C31 C32 H32 120.1 . . ?
C27 C32 H32 120.1 . . ?
C38 C33 C34 119.1(2) . . ?
C38 C33 P3 120.04(19) . . ?
C34 C33 P3 120.85(19) . . ?
C35 C34 C33 119.9(3) . . ?
C35 C34 H34 120.0 . . ?
C33 C34 H34 120.0 . . ?
C36 C35 C34 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C34 C35 H35 119.8 . . ?
C35 C36 C37 119.9(3) . . ?
C35 C36 H36 120.0 . . ?
C37 C36 H36 120.0 . . ?
C38 C37 C36 119.7(3) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C33 120.9(2) . . ?
C37 C38 H38 119.6 . . ?
C33 C38 H38 119.6 . . ?
O7 C39 H39A 109.5 . . ?
O7 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
O7 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

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
N3 P1 N1 P2 -1.8(2) . . . . ?
O2 P1 N1 P2 -131.86(14) . . . . ?
O1 P1 N1 P2 128.00(14) . . . . ?
N2 P2 N1 P1 -3.4(2) . . . . ?
C21 P2 N1 P1 121.51(15) . . . . ?
C15 P2 N1 P1 -124.90(15) . . . . ?
N3 P3 N2 P2 5.58(19) . . . . ?
C27 P3 N2 P2 -116.91(15) . . . . ?
C33 P3 N2 P2 127.53(15) . . . . ?
N1 P2 N2 P3 1.33(19) . . . . ?
C21 P2 N2 P3 -123.45(15) . . . . ?
C15 P2 N2 P3 123.22(15) . . . . ?
N1 P1 N3 P3 9.5(2) . . . . ?
O2 P1 N3 P3 139.74(13) . . . . ?
O1 P1 N3 P3 -119.56(14) . . . . ?
N2 P3 N3 P1 -11.30(19) . . . . ?
C27 P3 N3 P1 111.38(15) . . . . ?
C33 P3 N3 P1 -134.76(14) . . . . ?
N3 P1 O1 C1 73.15(19) . . . . ?
N1 P1 O1 C1 -59.81(19) . . . . ?
O2 P1 O1 C1 -173.35(17) . . . . ?
N3 P1 O2 C8 -67.6(2) . . . . ?
N1 P1 O2 C8 65.8(2) . . . . ?
O1 P1 O2 C8 178.30(19) . . . . ?
P1 O1 C1 C6 -76.3(3) . . . . ?
P1 O1 C1 C2 106.6(2) . . . . ?
C6 C1 C2 C3 3.0(4) . . . . ?
O1 C1 C2 C3 -180.0(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C2 C3 C4 C5 -3.0(4) . . . . ?
C2 C3 C4 C7 175.6(2) . . . . ?
C3 C4 C5 C6 2.4(4) . . . . ?
C7 C4 C5 C6 -176.2(2) . . . . ?
C4 C5 C6 C1 0.9(4) . . . . ?
C2 C1 C6 C5 -3.6(4) . . . . ?
O1 C1 C6 C5 179.4(2) . . . . ?
C5 C4 C7 O4 179.3(2) . . . . ?
C3 C4 C7 O4 0.7(4) . . . . ?
C5 C4 C7 O3 0.3(4) . . . . ?
C3 C4 C7 O3 -178.3(2) . . . . ?
P1 O2 C8 C9 -119.2(2) . . . . ?
P1 O2 C8 C13 68.3(3) . . . . ?
C13 C8 C9 C10 2.5(4) . . . . ?
O2 C8 C9 C10 -170.0(2) . . . . ?
C8 C9 C10 C11 -1.5(4) . . . . ?
C9 C10 C11 C12 -0.3(4) . . . . ?
C9 C10 C11 C14 178.9(2) . . . . ?
C10 C11 C12 C13 1.1(4) . . . . ?
C14 C11 C12 C13 -178.1(2) . . . . ?
C11 C12 C13 C8 0.0(4) . . . . ?
C9 C8 C13 C12 -1.8(4) . . . . ?
O2 C8 C13 C12 170.4(2) . . . . ?
C10 C11 C14 O5 -178.1(2) . . . . ?
C12 C11 C14 O5 1.0(4) . . . . ?
C10 C11 C14 O6 0.5(4) . . . . ?
C12 C11 C14 O6 179.7(2) . . . . ?
N2 P2 C15 C20 114.1(2) . . . . ?
N1 P2 C15 C20 -119.2(2) . . . . ?
C21 P2 C15 C20 -2.5(3) . . . . ?
N2 P2 C15 C16 -64.5(2) . . . . ?
N1 P2 C15 C16 62.2(2) . . . . ?
C21 P2 C15 C16 178.9(2) . . . . ?
C20 C15 C16 C17 -1.4(4) . . . . ?
P2 C15 C16 C17 177.3(2) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C16 C17 C18 C19 0.8(4) . . . . ?
C17 C18 C19 C20 -1.3(5) . . . . ?
C18 C19 C20 C15 0.5(5) . . . . ?
C16 C15 C20 C19 0.9(4) . . . . ?
P2 C15 C20 C19 -177.7(2) . . . . ?
N2 P2 C21 C26 -26.3(2) . . . . ?
N1 P2 C21 C26 -154.99(19) . . . . ?
C15 P2 C21 C26 89.0(2) . . . . ?
N2 P2 C21 C22 158.39(19) . . . . ?
N1 P2 C21 C22 29.7(2) . . . . ?
C15 P2 C21 C22 -86.3(2) . . . . ?
C26 C21 C22 C23 -1.4(4) . . . . ?
P2 C21 C22 C23 173.99(19) . . . . ?
C21 C22 C23 C24 0.8(4) . . . . ?
C22 C23 C24 C25 0.4(4) . . . . ?
C23 C24 C25 C26 -1.1(4) . . . . ?
C24 C25 C26 C21 0.5(4) . . . . ?
C22 C21 C26 C25 0.7(4) . . . . ?
P2 C21 C26 C25 -174.61(19) . . . . ?
N2 P3 C27 C28 10.3(2) . . . . ?
N3 P3 C27 C28 -116.8(2) . . . . ?
C33 P3 C27 C28 128.5(2) . . . . ?
N2 P3 C27 C32 -175.68(19) . . . . ?
N3 P3 C27 C32 57.2(2) . . . . ?
C33 P3 C27 C32 -57.5(2) . . . . ?
C32 C27 C28 C29 -1.7(4) . . . . ?
P3 C27 C28 C29 172.31(19) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
C28 C29 C30 C31 0.6(4) . . . . ?
C29 C30 C31 C32 -1.0(4) . . . . ?
C30 C31 C32 C27 0.0(4) . . . . ?
C28 C27 C32 C31 1.3(4) . . . . ?
P3 C27 C32 C31 -172.8(2) . . . . ?
N2 P3 C33 C38 -141.6(2) . . . . ?
N3 P3 C33 C38 -14.4(2) . . . . ?
C27 P3 C33 C38 101.1(2) . . . . ?
N2 P3 C33 C34 38.0(2) . . . . ?
N3 P3 C33 C34 165.2(2) . . . . ?
C27 P3 C33 C34 -79.3(2) . . . . ?
C38 C33 C34 C35 -0.2(4) . . . . ?
P3 C33 C34 C35 -179.8(2) . . . . ?
C33 C34 C35 C36 2.1(4) . . . . ?
C34 C35 C36 C37 -2.4(4) . . . . ?
C35 C36 C37 C38 0.7(4) . . . . ?
C36 C37 C38 C33 1.3(4) . . . . ?
C34 C33 C38 C37 -1.6(4) . . . . ?
P3 C33 C38 C37 178.02(19) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.062
_database_code_depnum_ccdc_archive 'CCDC 1007183'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compd7

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H44 N5 O4 P3'
_chemical_formula_sum            'C54 H44 N5 O4 P3'
_chemical_formula_weight         919.85

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21
_symmetry_space_group_name_Hall  P2yb

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

_cell_length_a                   10.764(13)
_cell_length_b                   16.732(17)
_cell_length_c                   13.314(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.78(2)
_cell_angle_gamma                90.00
_cell_volume                     2308(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.145
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             960
_exptl_absorpt_coefficient_mu    0.183
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.964
_exptl_absorpt_correction_T_max  0.974
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            2977
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0755
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.93
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2977
_reflns_number_gt                1983
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0807P)²+0.0000P] where P=(Fo²+2Fc²)/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
_chemical_absolute_configuration syn
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.23(19)
_refine_ls_number_reflns         2977
_refine_ls_number_parameters     595
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0541
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
N1 N 0.8406(7) 0.5729(4) 0.8652(5) 0.0405(19) Uani 1 1 d . . .
N2 N 0.7269(7) 0.4770(5) 0.9791(5) 0.051(2) Uani 1 1 d . . .
N3 N 0.8643(7) 0.4137(5) 0.8565(5) 0.045(2) Uani 1 1 d . . .
N4 N 0.6596(10) 0.8292(7) 0.4594(6) 0.069(3) Uani 1 1 d . . .
N5 N 1.4310(9) 0.4190(7) 1.2622(7) 0.068(3) Uani 1 1 d . . .
P1 P 0.8888(2) 0.49738(16) 0.81707(14) 0.0455(7) Uani 1 1 d . . .
P2 P 0.7556(2) 0.56465(16) 0.94523(17) 0.0446(7) Uani 1 1 d . . .
P3 P 0.7833(2) 0.39962(15) 0.93969(17) 0.0466(7) Uani 1 1 d . . .
O1 O 0.8361(6) 0.4966(4) 0.6937(4) 0.0564(18) Uani 1 1 d . . .
O2 O 1.0378(5) 0.5072(4) 0.8233(4) 0.0508(17) Uani 1 1 d . . .
O3 O 0.8231(8) 0.7927(5) 0.3977(5) 0.074(2) Uani 1 1 d . . .
O4 O 1.4221(8) 0.5521(5) 1.2726(5) 0.082(3) Uani 1 1 d . . .
C1 C 0.8130(10) 0.5676(6) 0.6353(6) 0.050(3) Uani 1 1 d . . .
C2 C 0.7012(10) 0.6094(7) 0.6258(7) 0.060(3) Uani 1 1 d . . .
H2 H 0.6413 0.5924 0.6601 0.072 Uiso 1 1 calc R . .
C3 C 0.6791(9) 0.6764(7) 0.5654(6) 0.053(3) Uani 1 1 d . . .
H3 H 0.6027 0.7047 0.5573 0.064 Uiso 1 1 calc R . .
C4 C 0.7675(11) 0.7022(7) 0.5168(6) 0.055(3) Uani 1 1 d . . .
C5 C 0.8796(11) 0.6599(7) 0.5284(7) 0.059(3) Uani 1 1 d . . .
H5 H 0.9414 0.6773 0.4963 0.071 Uiso 1 1 calc R . .
C6 C 0.8997(11) 0.5924(7) 0.5871(7) 0.062(3) Uani 1 1 d . . .
H6 H 0.9749 0.5631 0.5938 0.074 Uiso 1 1 calc R . .
C7 C 0.7453(11) 0.7774(8) 0.4586(6) 0.058(3) Uani 1 1 d . . .
C8 C 0.6742(11) 0.8971(8) 0.3924(8) 0.070(3) Uani 1 1 d . . .
H8 H 0.5942 0.9042 0.3365 0.084 Uiso 1 1 calc R . .
C9 C 0.7804(14) 0.8687(8) 0.3463(8) 0.088(4) Uani 1 1 d . . .
H9A H 0.7479 0.8614 0.2714 0.106 Uiso 1 1 calc R . .
H9B H 0.8509 0.9068 0.3602 0.106 Uiso 1 1 calc R . .
C10 C 0.7082(10) 0.9737(9) 0.4522(8) 0.068(3) Uani 1 1 d . . .
C11 C 0.7853(11) 0.9736(9) 0.5535(8) 0.079(4) Uani 1 1 d . . .
H11 H 0.8152 0.9259 0.5874 0.095 Uiso 1 1 calc R . .
C12 C 0.8175(14) 1.0471(11) 0.6043(11) 0.096(5) Uani 1 1 d . . .
H12 H 0.8659 1.0476 0.6737 0.115 Uiso 1 1 calc R . .
C13 C 0.7808(18) 1.1159(12) 0.5561(13) 0.109(5) Uani 1 1 d . . .
H13 H 0.8097 1.1633 0.5911 0.131 Uiso 1 1 calc R . .
C14 C 0.7038(16) 1.1194(12) 0.4590(16) 0.108(5) Uani 1 1 d . . .
H14 H 0.6747 1.1681 0.4275 0.130 Uiso 1 1 calc R . .
C15 C 0.6682(13) 1.0464(11) 0.4059(10) 0.088(4) Uani 1 1 d . . .
H15 H 0.6163 1.0474 0.3375 0.106 Uiso 1 1 calc R . .
C16 C 1.1271(8) 0.5034(7) 0.9227(6) 0.049(3) Uani 1 1 d . . .
C17 C 1.2010(10) 0.4358(7) 0.9463(7) 0.061(3) Uani 1 1 d . . .
H17 H 1.1906 0.3938 0.8991 0.073 Uiso 1 1 calc R . .
C18 C 1.2907(10) 0.4318(7) 1.0417(8) 0.062(3) Uani 1 1 d . . .
H18 H 1.3444 0.3874 1.0576 0.074 Uiso 1 1 calc R . .
C19 C 1.3031(8) 0.4915(8) 1.1140(6) 0.051(2) Uani 1 1 d . . .
C20 C 1.2289(9) 0.5595(7) 1.0859(7) 0.056(3) Uani 1 1 d . . .
H20 H 1.2401 0.6018 1.1327 0.067 Uiso 1 1 calc R . .
C21 C 1.1400(9) 0.5663(7) 0.9914(7) 0.055(3) Uani 1 1 d . . .
H21 H 1.0895 0.6120 0.9739 0.066 Uiso 1 1 calc R . .
C22 C 1.3926(8) 0.4838(9) 1.2206(7) 0.054(3) Uani 1 1 d . . .
C23 C 1.5126(11) 0.4385(9) 1.3691(8) 0.069(4) Uani 1 1 d . . .
H23 H 1.4726 0.4167 1.4212 0.083 Uiso 1 1 calc R . .
C24 C 1.5061(11) 0.5282(9) 1.3699(8) 0.077(4) Uani 1 1 d . . .
H24A H 1.4731 0.5465 1.4269 0.092 Uiso 1 1 calc R . .
H24B H 1.5914 0.5509 1.3787 0.092 Uiso 1 1 calc R . .
C25 C 1.6447(10) 0.4070(7) 1.3878(7) 0.058(3) Uani 1 1 d . . .
C26 C 1.7116(12) 0.4111(9) 1.3138(9) 0.087(4) Uani 1 1 d . . .
H26 H 1.6681 0.4306 1.2482 0.104 Uiso 1 1 calc R . .
C27 C 1.8352(14) 0.3892(11) 1.3289(13) 0.110(5) Uani 1 1 d . . .
H27 H 1.8790 0.3981 1.2786 0.133 Uiso 1 1 calc R . .
C28 C 1.8922(16) 0.3540(11) 1.4201(17) 0.118(6) Uani 1 1 d . . .
H28 H 1.9741 0.3324 1.4289 0.142 Uiso 1 1 calc R . .
C29 C 1.8409(17) 0.3483(10) 1.4952(13) 0.113(6) Uani 1 1 d . . .
H29 H 1.8886 0.3284 1.5594 0.136 Uiso 1 1 calc R . .
C30 C 1.7068(15) 0.3730(8) 1.4809(9) 0.093(4) Uani 1 1 d . . .
H30 H 1.6656 0.3659 1.5332 0.112 Uiso 1 1 calc R . .
C31 C 0.6064(9) 0.6180(6) 0.8905(7) 0.049(3) Uani 1 1 d . . .
C32 C 0.4925(11) 0.5877(7) 0.9007(8) 0.070(3) Uani 1 1 d . . .
H32 H 0.4916 0.5402 0.9367 0.084 Uiso 1 1 calc R . .
C33 C 0.3790(12) 0.6280(9) 0.8572(9) 0.083(4) Uani 1 1 d . . .
H33 H 0.3004 0.6071 0.8610 0.100 Uiso 1 1 calc R . .
C34 C 0.3842(11) 0.6988(9) 0.8084(9) 0.076(3) Uani 1 1 d . . .
H34 H 0.3085 0.7278 0.7825 0.091 Uiso 1 1 calc R . .
C35 C 0.4969(12) 0.7282(8) 0.7966(9) 0.074(3) Uani 1 1 d . . .
H35 H 0.4975 0.7752 0.7596 0.088 Uiso 1 1 calc R . .
C36 C 0.6079(10) 0.6886(7) 0.8389(8) 0.058(3) Uani 1 1 d . . .
H36 H 0.6858 0.7094 0.8330 0.070 Uiso 1 1 calc R . .
C37 C 0.8320(10) 0.6204(6) 1.0581(6) 0.047(3) Uani 1 1 d . . .
C38 C 0.8920(10) 0.6905(7) 1.0530(8) 0.057(3) Uani 1 1 d . . .
H38 H 0.8927 0.7104 0.9879 0.069 Uiso 1 1 calc R . .
C39 C 0.9519(11) 0.7330(8) 1.1402(9) 0.068(3) Uani 1 1 d . . .
H39 H 0.9955 0.7799 1.1342 0.082 Uiso 1 1 calc R . .
C40 C 0.9479(13) 0.7074(10) 1.2337(8) 0.078(4) Uani 1 1 d . . .
H40 H 0.9878 0.7370 1.2928 0.093 Uiso 1 1 calc R . .
C41 C 0.8870(14) 0.6393(10) 1.2438(8) 0.087(4) Uani 1 1 d . . .
H41 H 0.8838 0.6224 1.3096 0.104 Uiso 1 1 calc R . .
C42 C 0.8286(11) 0.5937(7) 1.1567(6) 0.068(3) Uani 1 1 d . . .
H42 H 0.7877 0.5460 1.1639 0.081 Uiso 1 1 calc R . .
C43 C 0.6544(10) 0.3321(7) 0.8853(7) 0.055(3) Uani 1 1 d . . .
C44 C 0.5618(12) 0.3172(8) 0.9354(9) 0.076(4) Uani 1 1 d . . .
H44 H 0.5647 0.3429 0.9979 0.092 Uiso 1 1 calc R . .
C45 C 0.4640(12) 0.2641(9) 0.8931(11) 0.089(4) Uani 1 1 d . . .
H45 H 0.3986 0.2559 0.9254 0.107 Uiso 1 1 calc R . .
C46 C 0.4625(15) 0.2232(10) 0.8036(14) 0.102(5) Uani 1 1 d . . .
H46 H 0.4000 0.1846 0.7775 0.122 Uiso 1 1 calc R . .
C47 C 0.5504(17) 0.2396(8) 0.7555(11) 0.094(5) Uani 1 1 d . . .
H47 H 0.5448 0.2146 0.6920 0.113 Uiso 1 1 calc R . .
C48 C 0.6493(11) 0.2911(7) 0.7934(8) 0.064(3) Uani 1 1 d . . .
H48 H 0.7125 0.2988 0.7586 0.077 Uiso 1 1 calc R . .
C49 C 0.8883(9) 0.3500(6) 1.0519(6) 0.045(3) Uani 1 1 d . . .
C50 C 0.9993(10) 0.3879(7) 1.1034(7) 0.061(3) Uani 1 1 d . . .
H50 H 1.0175 0.4384 1.0820 0.073 Uiso 1 1 calc R . .
C51 C 1.0844(11) 0.3518(10) 1.1869(7) 0.078(4) Uani 1 1 d . . .
H51 H 1.1595 0.3782 1.2225 0.094 Uiso 1 1 calc R . .
C52 C 1.0594(10) 0.2795(9) 1.2166(7) 0.060(3) Uani 1 1 d . . .
H52 H 1.1175 0.2556 1.2733 0.072 Uiso 1 1 calc R . .
C53 C 0.9532(11) 0.2406(7) 1.1672(7) 0.062(3) Uani 1 1 d . . .
H53 H 0.9378 0.1900 1.1900 0.074 Uiso 1 1 calc R . .
C54 C 0.8634(10) 0.2747(7) 1.0809(7) 0.054(3) Uani 1 1 d . . .
H54 H 0.7898 0.2470 1.0449 0.065 Uiso 1 1 calc R . .


_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
N1 P1 1.568(8) . ?
N1 P2 1.587(7) . ?
N2 P3 1.580(9) . ?
N2 P2 1.589(9) . ?
N3 P1 1.544(8) . ?
N3 P3 1.602(7) . ?
N4 C7 1.269(13) . ?
N4 C8 1.479(14) . ?
N5 C22 1.237(13) . ?
N5 C23 1.492(13) . ?
P1 O1 1.585(5) . ?
P1 O2 1.592(6) . ?
P2 C37 1.770(10) . ?
P2 C31 1.808(10) . ?
P3 C43 1.783(11) . ?
P3 C49 1.811(9) . ?
O1 C1 1.404(11) . ?
O2 C16 1.410(9) . ?
O3 C7 1.339(12) . ?
O3 C9 1.457(14) . ?
O4 C22 1.329(13) . ?
O4 C24 1.421(12) . ?
C1 C6 1.334(13) . ?
C1 C2 1.368(14) . ?
C2 C3 1.363(14) . ?
C2 H2 0.9300 . ?
C3 C4 1.358(14) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(14) . ?
C4 C7 1.462(15) . ?
C5 C6 1.356(14) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C8 C10 1.501(17) . ?
C8 C9 1.514(16) . ?
C8 H8 0.9800 . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.378(13) . ?
C10 C15 1.380(17) . ?
C11 C12 1.400(17) . ?
C11 H11 0.9300 . ?
C12 C13 1.32(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.33(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.41(2) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.368(14) . ?
C16 C21 1.377(14) . ?
C17 C18 1.372(13) . ?
C17 H17 0.9300 . ?
C18 C19 1.369(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.382(15) . ?
C19 C22 1.488(12) . ?
C20 C21 1.363(12) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C23 C25 1.474(15) . ?
C23 C24 1.503(15) . ?
C23 H23 0.9800 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C30 1.362(15) . ?
C25 C26 1.371(14) . ?
C26 C27 1.340(18) . ?
C26 H26 0.9300 . ?
C27 C28 1.34(2) . ?
C27 H27 0.9300 . ?
C28 C29 1.27(2) . ?
C28 H28 0.9300 . ?
C29 C30 1.46(2) . ?
C29 H29 0.9300 . ?
C30 H30 0.9300 . ?
C31 C32 1.367(13) . ?
C31 C36 1.369(14) . ?
C32 C33 1.377(16) . ?
C32 H32 0.9300 . ?
C33 C34 1.359(16) . ?
C33 H33 0.9300 . ?
C34 C35 1.357(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.348(15) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C37 C38 1.349(14) . ?
C37 C42 1.396(11) . ?
C38 C39 1.365(15) . ?
C38 H38 0.9300 . ?
C39 C40 1.328(15) . ?
C39 H39 0.9300 . ?
C40 C41 1.340(17) . ?
C40 H40 0.9300 . ?
C41 C42 1.387(15) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C43 C44 1.365(16) . ?
C43 C48 1.391(13) . ?
C44 C45 1.375(18) . ?
C44 H44 0.9300 . ?
C45 C46 1.371(18) . ?
C45 H45 0.9300 . ?
C46 C47 1.308(19) . ?
C46 H46 0.9300 . ?
C47 C48 1.355(17) . ?
C47 H47 0.9300 . ?
C48 H48 0.9300 . ?
C49 C50 1.362(13) . ?
C49 C54 1.365(13) . ?
C50 C51 1.373(15) . ?
C50 H50 0.9300 . ?
C51 C52 1.323(16) . ?
C51 H51 0.9300 . ?
C52 C53 1.324(16) . ?
C52 H52 0.9300 . ?
C53 C54 1.406(14) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?

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
P1 N1 P2 121.3(5) . . ?
P3 N2 P2 122.7(4) . . ?
P1 N3 P3 122.9(5) . . ?
C7 N4 C8 108.9(10) . . ?
C22 N5 C23 105.9(10) . . ?
N3 P1 N1 119.0(3) . . ?
N3 P1 O1 107.4(4) . . ?
N1 P1 O1 111.4(4) . . ?
N3 P1 O2 109.8(4) . . ?
N1 P1 O2 109.7(4) . . ?
O1 P1 O2 97.3(3) . . ?
N1 P2 N2 117.5(4) . . ?
N1 P2 C37 107.7(4) . . ?
N2 P2 C37 109.1(4) . . ?
N1 P2 C31 107.3(4) . . ?
N2 P2 C31 110.5(5) . . ?
C37 P2 C31 103.8(5) . . ?
N2 P3 N3 116.1(4) . . ?
N2 P3 C43 109.1(5) . . ?
N3 P3 C43 108.8(4) . . ?
N2 P3 C49 108.2(4) . . ?
N3 P3 C49 107.6(4) . . ?
C43 P3 C49 106.6(5) . . ?
C1 O1 P1 121.8(6) . . ?
C16 O2 P1 117.7(5) . . ?
C7 O3 C9 106.4(9) . . ?
C22 O4 C24 103.6(9) . . ?
C6 C1 C2 120.6(10) . . ?
C6 C1 O1 119.2(9) . . ?
C2 C1 O1 120.1(8) . . ?
C3 C2 C1 118.8(9) . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C4 C3 C2 120.7(10) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.4(10) . . ?
C3 C4 C7 119.4(11) . . ?
C5 C4 C7 121.0(10) . . ?
C6 C5 C4 119.5(10) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C1 C6 C5 120.9(10) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N4 C7 O3 116.7(10) . . ?
N4 C7 C4 126.8(10) . . ?
O3 C7 C4 116.5(10) . . ?
N4 C8 C10 112.7(9) . . ?
N4 C8 C9 102.7(10) . . ?
C10 C8 C9 112.4(10) . . ?
N4 C8 H8 109.6 . . ?
C10 C8 H8 109.6 . . ?
C9 C8 H8 109.6 . . ?
O3 C9 C8 105.1(9) . . ?
O3 C9 H9A 110.7 . . ?
C8 C9 H9A 110.7 . . ?
O3 C9 H9B 110.7 . . ?
C8 C9 H9B 110.7 . . ?
H9A C9 H9B 108.8 . . ?
C11 C10 C15 118.0(13) . . ?
C11 C10 C8 121.0(13) . . ?
C15 C10 C8 121.0(10) . . ?
C10 C11 C12 118.4(13) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C13 C12 C11 121.8(14) . . ?
C13 C12 H12 119.1 . . ?
C11 C12 H12 119.1 . . ?
C12 C13 C14 122.2(18) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C13 C14 C15 117.4(16) . . ?
C13 C14 H14 121.3 . . ?
C15 C14 H14 121.3 . . ?
C10 C15 C14 122.1(13) . . ?
C10 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
C17 C16 C21 122.1(9) . . ?
C17 C16 O2 117.3(9) . . ?
C21 C16 O2 120.6(9) . . ?
C16 C17 C18 118.2(10) . . ?
C16 C17 H17 120.9 . . ?
C18 C17 H17 120.9 . . ?
C19 C18 C17 121.7(11) . . ?
C19 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C18 C19 C20 118.1(9) . . ?
C18 C19 C22 121.4(11) . . ?
C20 C19 C22 120.4(10) . . ?
C21 C20 C19 121.9(10) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C16 117.9(10) . . ?
C20 C21 H21 121.1 . . ?
C16 C21 H21 121.1 . . ?
N5 C22 O4 121.1(9) . . ?
N5 C22 C19 123.6(12) . . ?
O4 C22 C19 115.0(11) . . ?
C25 C23 N5 111.9(9) . . ?
C25 C23 C24 113.6(11) . . ?
N5 C23 C24 102.0(10) . . ?
C25 C23 H23 109.7 . . ?
N5 C23 H23 109.7 . . ?
C24 C23 H23 109.7 . . ?
O4 C24 C23 107.1(10) . . ?
O4 C24 H24A 110.3 . . ?
C23 C24 H24A 110.3 . . ?
O4 C24 H24B 110.3 . . ?
C23 C24 H24B 110.3 . . ?
H24A C24 H24B 108.6 . . ?
C30 C25 C26 116.8(13) . . ?
C30 C25 C23 121.0(11) . . ?
C26 C25 C23 122.2(10) . . ?
C27 C26 C25 124.9(13) . . ?
C27 C26 H26 117.6 . . ?
C25 C26 H26 117.6 . . ?
C28 C27 C26 116.6(15) . . ?
C28 C27 H27 121.7 . . ?
C26 C27 H27 121.7 . . ?
C29 C28 C27 123.8(17) . . ?
C29 C28 H28 118.1 . . ?
C27 C28 H28 118.1 . . ?
C28 C29 C30 120.0(14) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 117.3(14) . . ?
C25 C30 H30 121.3 . . ?
C29 C30 H30 121.3 . . ?
C32 C31 C36 120.2(10) . . ?
C32 C31 P2 119.9(9) . . ?
C36 C31 P2 119.8(8) . . ?
C31 C32 C33 119.5(11) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C34 C33 C32 118.8(11) . . ?
C34 C33 H33 120.6 . . ?
C32 C33 H33 120.6 . . ?
C35 C34 C33 121.6(11) . . ?
C35 C34 H34 119.2 . . ?
C33 C34 H34 119.2 . . ?
C36 C35 C34 119.6(12) . . ?
C36 C35 H35 120.2 . . ?
C34 C35 H35 120.2 . . ?
C35 C36 C31 120.2(11) . . ?
C35 C36 H36 119.9 . . ?
C31 C36 H36 119.9 . . ?
C38 C37 C42 117.4(9) . . ?
C38 C37 P2 122.3(7) . . ?
C42 C37 P2 120.3(8) . . ?
C37 C38 C39 122.1(10) . . ?
C37 C38 H38 118.9 . . ?
C39 C38 H38 118.9 . . ?
C40 C39 C38 120.1(12) . . ?
C40 C39 H39 119.9 . . ?
C38 C39 H39 119.9 . . ?
C39 C40 C41 120.6(11) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 H40 119.7 . . ?
C40 C41 C42 120.4(11) . . ?
C40 C41 H41 119.8 . . ?
C42 C41 H41 119.8 . . ?
C41 C42 C37 119.2(12) . . ?
C41 C42 H42 120.4 . . ?
C37 C42 H42 120.4 . . ?
C44 C43 C48 118.7(10) . . ?
C44 C43 P3 120.6(9) . . ?
C48 C43 P3 120.7(8) . . ?
C43 C44 C45 119.8(12) . . ?
C43 C44 H44 120.1 . . ?
C45 C44 H44 120.1 . . ?
C46 C45 C44 120.3(12) . . ?
C46 C45 H45 119.8 . . ?
C44 C45 H45 119.8 . . ?
C47 C46 C45 118.8(14) . . ?
C47 C46 H46 120.6 . . ?
C45 C46 H46 120.6 . . ?
C46 C47 C48 123.4(14) . . ?
C46 C47 H47 118.3 . . ?
C48 C47 H47 118.3 . . ?
C47 C48 C43 118.7(12) . . ?
C47 C48 H48 120.7 . . ?
C43 C48 H48 120.7 . . ?
C50 C49 C54 120.0(9) . . ?
C50 C49 P3 117.9(8) . . ?
C54 C49 P3 122.0(7) . . ?
C49 C50 C51 120.3(11) . . ?
C49 C50 H50 119.8 . . ?
C51 C50 H50 119.8 . . ?
C52 C51 C50 119.9(11) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.1 . . ?
C51 C52 C53 121.3(10) . . ?
C51 C52 H52 119.4 . . ?
C53 C52 H52 119.4 . . ?
C52 C53 C54 121.0(11) . . ?
C52 C53 H53 119.5 . . ?
C54 C53 H53 119.5 . . ?
C49 C54 C53 117.5(10) . . ?
C49 C54 H54 121.3 . . ?
C53 C54 H54 121.3 . . ?

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
P3 N3 P1 N1 4.1(7) . . . . ?
P3 N3 P1 O1 -123.6(5) . . . . ?
P3 N3 P1 O2 131.7(5) . . . . ?
P2 N1 P1 N3 -6.0(6) . . . . ?
P2 N1 P1 O1 119.8(5) . . . . ?
P2 N1 P1 O2 -133.6(5) . . . . ?
P1 N1 P2 N2 2.9(7) . . . . ?
P1 N1 P2 C37 126.5(6) . . . . ?
P1 N1 P2 C31 -122.2(6) . . . . ?
P3 N2 P2 N1 2.3(7) . . . . ?
P3 N2 P2 C37 -120.7(6) . . . . ?
P3 N2 P2 C31 125.8(5) . . . . ?
P2 N2 P3 N3 -4.0(7) . . . . ?
P2 N2 P3 C43 -127.4(5) . . . . ?
P2 N2 P3 C49 117.0(6) . . . . ?
P1 N3 P3 N2 0.8(7) . . . . ?
P1 N3 P3 C43 124.3(6) . . . . ?
P1 N3 P3 C49 -120.5(6) . . . . ?
N3 P1 O1 C1 163.4(7) . . . . ?
N1 P1 O1 C1 31.4(8) . . . . ?
O2 P1 O1 C1 -83.1(7) . . . . ?
N3 P1 O2 C16 -62.7(8) . . . . ?
N1 P1 O2 C16 69.9(8) . . . . ?
O1 P1 O2 C16 -174.2(7) . . . . ?
P1 O1 C1 C6 100.7(9) . . . . ?
P1 O1 C1 C2 -81.0(10) . . . . ?
C6 C1 C2 C3 0.7(15) . . . . ?
O1 C1 C2 C3 -177.5(8) . . . . ?
C1 C2 C3 C4 -1.2(15) . . . . ?
C2 C3 C4 C5 0.4(14) . . . . ?
C2 C3 C4 C7 -175.6(8) . . . . ?
C3 C4 C5 C6 0.8(15) . . . . ?
C7 C4 C5 C6 176.8(9) . . . . ?
C2 C1 C6 C5 0.5(16) . . . . ?
O1 C1 C6 C5 178.8(8) . . . . ?
C4 C5 C6 C1 -1.3(16) . . . . ?
C8 N4 C7 O3 -2.3(14) . . . . ?
C8 N4 C7 C4 178.2(10) . . . . ?
C9 O3 C7 N4 -1.2(13) . . . . ?
C9 O3 C7 C4 178.4(9) . . . . ?
C3 C4 C7 N4 10.9(16) . . . . ?
C5 C4 C7 N4 -165.1(11) . . . . ?
C3 C4 C7 O3 -168.7(9) . . . . ?
C5 C4 C7 O3 15.4(13) . . . . ?
C7 N4 C8 C10 -116.6(11) . . . . ?
C7 N4 C8 C9 4.6(13) . . . . ?
C7 O3 C9 C8 4.0(12) . . . . ?
N4 C8 C9 O3 -5.0(12) . . . . ?
C10 C8 C9 O3 116.3(10) . . . . ?
N4 C8 C10 C11 34.1(15) . . . . ?
C9 C8 C10 C11 -81.3(13) . . . . ?
N4 C8 C10 C15 -148.9(11) . . . . ?
C9 C8 C10 C15 95.7(13) . . . . ?
C15 C10 C11 C12 0.8(17) . . . . ?
C8 C10 C11 C12 177.8(11) . . . . ?
C10 C11 C12 C13 -3(2) . . . . ?
C11 C12 C13 C14 5(2) . . . . ?
C12 C13 C14 C15 -4(3) . . . . ?
C11 C10 C15 C14 -0.1(18) . . . . ?
C8 C10 C15 C14 -177.1(12) . . . . ?
C13 C14 C15 C10 1(2) . . . . ?
P1 O2 C16 C17 106.8(8) . . . . ?
P1 O2 C16 C21 -74.4(10) . . . . ?
C21 C16 C17 C18 -0.4(15) . . . . ?
O2 C16 C17 C18 178.4(9) . . . . ?
C16 C17 C18 C19 3.1(16) . . . . ?
C17 C18 C19 C20 -4.7(15) . . . . ?
C17 C18 C19 C22 174.7(10) . . . . ?
C18 C19 C20 C21 3.8(15) . . . . ?
C22 C19 C20 C21 -175.6(9) . . . . ?
C19 C20 C21 C16 -1.2(14) . . . . ?
C17 C16 C21 C20 -0.5(14) . . . . ?
O2 C16 C21 C20 -179.3(8) . . . . ?
C23 N5 C22 O4 -2.4(12) . . . . ?
C23 N5 C22 C19 -177.3(9) . . . . ?
C24 O4 C22 N5 4.2(12) . . . . ?
C24 O4 C22 C19 179.6(9) . . . . ?
C18 C19 C22 N5 -22.3(14) . . . . ?
C20 C19 C22 N5 157.1(10) . . . . ?
C18 C19 C22 O4 162.5(9) . . . . ?
C20 C19 C22 O4 -18.1(13) . . . . ?
C22 N5 C23 C25 -122.3(11) . . . . ?
C22 N5 C23 C24 -0.5(13) . . . . ?
C22 O4 C24 C23 -3.9(13) . . . . ?
C25 C23 C24 O4 123.4(10) . . . . ?
N5 C23 C24 O4 2.8(14) . . . . ?
N5 C23 C25 C30 -139.1(12) . . . . ?
C24 C23 C25 C30 106.0(14) . . . . ?
N5 C23 C25 C26 41.7(17) . . . . ?
C24 C23 C25 C26 -73.1(15) . . . . ?
C30 C25 C26 C27 -5(2) . . . . ?
C23 C25 C26 C27 174.6(14) . . . . ?
C25 C26 C27 C28 7(2) . . . . ?
C26 C27 C28 C29 -8(3) . . . . ?
C27 C28 C29 C30 7(3) . . . . ?
C26 C25 C30 C29 3.3(19) . . . . ?
C23 C25 C30 C29 -175.9(13) . . . . ?
C28 C29 C30 C25 -5(2) . . . . ?
N1 P2 C31 C32 141.3(8) . . . . ?
N2 P2 C31 C32 12.0(9) . . . . ?
C37 P2 C31 C32 -104.8(8) . . . . ?
N1 P2 C31 C36 -38.6(9) . . . . ?
N2 P2 C31 C36 -167.9(7) . . . . ?
C37 P2 C31 C36 75.3(8) . . . . ?
C36 C31 C32 C33 1.1(16) . . . . ?
P2 C31 C32 C33 -178.8(9) . . . . ?
C31 C32 C33 C34 -2.5(18) . . . . ?
C32 C33 C34 C35 3.8(18) . . . . ?
C33 C34 C35 C36 -3.6(18) . . . . ?
C34 C35 C36 C31 2.1(18) . . . . ?
C32 C31 C36 C35 -0.9(16) . . . . ?
P2 C31 C36 C35 179.0(9) . . . . ?
N1 P2 C37 C38 37.1(10) . . . . ?
N2 P2 C37 C38 165.7(8) . . . . ?
C31 P2 C37 C38 -76.5(10) . . . . ?
N1 P2 C37 C42 -144.8(8) . . . . ?
N2 P2 C37 C42 -16.2(10) . . . . ?
C31 P2 C37 C42 101.6(9) . . . . ?
C42 C37 C38 C39 2.4(16) . . . . ?
P2 C37 C38 C39 -179.4(9) . . . . ?
C37 C38 C39 C40 -2.7(17) . . . . ?
C38 C39 C40 C41 0.9(19) . . . . ?
C39 C40 C41 C42 1(2) . . . . ?
C40 C41 C42 C37 -1.2(19) . . . . ?
C38 C37 C42 C41 -0.5(16) . . . . ?
P2 C37 C42 C41 -178.7(9) . . . . ?
N2 P3 C43 C44 -44.8(10) . . . . ?
N3 P3 C43 C44 -172.4(9) . . . . ?
C49 P3 C43 C44 71.9(10) . . . . ?
N2 P3 C43 C48 137.9(9) . . . . ?
N3 P3 C43 C48 10.3(10) . . . . ?
C49 P3 C43 C48 -105.5(9) . . . . ?
C48 C43 C44 C45 -1.8(17) . . . . ?
P3 C43 C44 C45 -179.1(10) . . . . ?
C43 C44 C45 C46 3(2) . . . . ?
C44 C45 C46 C47 -5(2) . . . . ?
C45 C46 C47 C48 5(2) . . . . ?
C46 C47 C48 C43 -4(2) . . . . ?
C44 C43 C48 C47 1.9(17) . . . . ?
P3 C43 C48 C47 179.2(9) . . . . ?
N2 P3 C49 C50 -66.8(8) . . . . ?
N3 P3 C49 C50 59.4(9) . . . . ?
C43 P3 C49 C50 176.0(8) . . . . ?
N2 P3 C49 C54 117.7(8) . . . . ?
N3 P3 C49 C54 -116.2(8) . . . . ?
C43 P3 C49 C54 0.4(9) . . . . ?
C54 C49 C50 C51 -2.2(15) . . . . ?
P3 C49 C50 C51 -177.9(8) . . . . ?
C49 C50 C51 C52 0.9(17) . . . . ?
C50 C51 C52 C53 0.1(18) . . . . ?
C51 C52 C53 C54 0.3(17) . . . . ?
C50 C49 C54 C53 2.5(14) . . . . ?
P3 C49 C54 C53 178.0(7) . . . . ?
C52 C53 C54 C49 -1.6(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.203
_refine_diff_density_min         -0.195
_refine_diff_density_rms         0.047
_database_code_depnum_ccdc_archive 'CCDC 1007184'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compd14

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C44 H38 N3 O10 P3'
_chemical_formula_sum            'C44 H38 N3 O10 P3'
_chemical_formula_weight         861.68

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   10.233(3)
_cell_length_b                   10.856(3)
_cell_length_c                   23.310(6)
_cell_angle_alpha                86.692(5)
_cell_angle_beta                 82.415(5)
_cell_angle_gamma                67.156(4)
_cell_volume                     2365.5(11)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.165
_exptl_crystal_size_mid          0.145
_exptl_crystal_size_min          0.120
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             896
_exptl_absorpt_coefficient_mu    0.181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.971
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10261
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0793
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8324
_reflns_number_gt                4908
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.1025P)²+0.0000P] where P=(Fo²+2Fc²)/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         7681
_refine_ls_number_parameters     545
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0915
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1790
_refine_ls_wR_factor_gt          0.1645
_refine_ls_goodness_of_fit_ref   0.932
_refine_ls_restrained_S_all      0.932
_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
N1 N 0.7827(3) 0.3527(3) 0.27865(12) 0.0377(7) Uani 1 1 d . . .
N2 N 0.8180(3) 0.5692(3) 0.22575(13) 0.0459(8) Uani 1 1 d . . .
N3 N 0.5522(3) 0.5729(3) 0.25789(13) 0.0429(8) Uani 1 1 d . . .
P1 P 0.61638(9) 0.42717(9) 0.28378(4) 0.0362(3) Uani 1 1 d . . .
P2 P 0.88897(9) 0.42010(10) 0.24753(4) 0.0376(3) Uani 1 1 d . . .
P3 P 0.65008(10) 0.65118(10) 0.23068(4) 0.0393(3) Uani 1 1 d . . .
O1 O 0.5417(2) 0.3379(2) 0.26105(10) 0.0429(6) Uani 1 1 d . . .
O2 O 0.5491(2) 0.4186(2) 0.34927(10) 0.0415(6) Uani 1 1 d . . .
O3 O 0.7681(3) 0.1003(3) 0.02583(13) 0.0827(11) Uani 1 1 d . . .
O4 O 0.8565(3) 0.0202(3) 0.10847(12) 0.0725(9) Uani 1 1 d . . .
O5 O 0.2093(3) 0.5931(3) 0.11272(15) 0.0852(11) Uani 1 1 d . . .
O6 O 0.3154(4) 0.4757(3) 0.03287(14) 0.0848(11) Uani 1 1 d . . .
O7 O 0.9563(3) 0.1973(3) 0.47350(13) 0.0646(8) Uani 1 1 d . . .
O8 O 0.9329(3) 0.3666(3) 0.52838(13) 0.0741(9) Uani 1 1 d . . .
O9 O 0.5479(3) 0.7991(3) 0.52539(13) 0.0732(9) Uani 1 1 d . . .
O10 O 0.3700(3) 0.8235(3) 0.47453(12) 0.0582(8) Uani 1 1 d . . .
C1 C 0.5422(4) 0.3293(4) 0.20132(16) 0.0389(9) Uani 1 1 d . . .
C2 C 0.6515(4) 0.2261(4) 0.17159(16) 0.0491(10) Uani 1 1 d . . .
H2 H 0.7257 0.1661 0.1904 0.059 Uiso 1 1 calc R . .
C3 C 0.6484(4) 0.2135(4) 0.11267(16) 0.0494(10) Uani 1 1 d . . .
C4 C 0.5365(4) 0.3040(4) 0.08569(17) 0.0531(11) Uani 1 1 d . . .
H4 H 0.5356 0.2969 0.0462 0.064 Uiso 1 1 calc R . .
C5 C 0.4254(4) 0.4054(4) 0.11686(18) 0.0513(10) Uani 1 1 d . . .
C6 C 0.4288(4) 0.4148(4) 0.17568(17) 0.0525(11) Uani 1 1 d . . .
H6 H 0.3535 0.4795 0.1976 0.063 Uiso 1 1 calc R . .
C7 C 0.7629(4) 0.1086(4) 0.07721(19) 0.0581(11) Uani 1 1 d . . .
C8 C 0.9748(5) -0.0857(5) 0.0766(2) 0.098(2) Uani 1 1 d . . .
H8A H 0.9388 -0.1233 0.0491 0.147 Uiso 1 1 calc R . .
H8B H 1.0233 -0.1540 0.1032 0.147 Uiso 1 1 calc R . .
H8C H 1.0402 -0.0495 0.0566 0.147 Uiso 1 1 calc R . .
C9 C 0.3042(5) 0.5016(4) 0.0893(2) 0.0620(12) Uani 1 1 d . . .
C10 C 0.2028(6) 0.5669(6) 0.0012(2) 0.111(2) Uani 1 1 d . . .
H10A H 0.1123 0.5671 0.0186 0.166 Uiso 1 1 calc R . .
H10B H 0.2196 0.5386 -0.0383 0.166 Uiso 1 1 calc R . .
H10C H 0.2021 0.6554 0.0023 0.166 Uiso 1 1 calc R . .
C11 C 0.5994(3) 0.4586(3) 0.39469(14) 0.0333(8) Uani 1 1 d . . .
C12 C 0.7191(4) 0.3696(4) 0.41743(15) 0.0430(9) Uani 1 1 d . . .
H12 H 0.7674 0.2847 0.4017 0.052 Uiso 1 1 calc R . .
C13 C 0.7666(4) 0.4070(4) 0.46354(16) 0.0420(9) Uani 1 1 d . . .
C14 C 0.6940(4) 0.5360(4) 0.48587(15) 0.0440(9) Uani 1 1 d . . .
H14 H 0.7286 0.5637 0.5155 0.053 Uiso 1 1 calc R . .
C15 C 0.5724(4) 0.6219(3) 0.46438(15) 0.0374(9) Uani 1 1 d . . .
C16 C 0.5245(4) 0.5845(4) 0.41740(15) 0.0419(9) Uani 1 1 d . . .
H16 H 0.4438 0.6433 0.4018 0.050 Uiso 1 1 calc R . .
C17 C 0.8951(4) 0.3108(4) 0.48835(17) 0.0477(10) Uani 1 1 d . . .
C18 C 1.0574(5) 0.2847(5) 0.5554(2) 0.0852(16) Uani 1 1 d . . .
H18A H 1.0423 0.2093 0.5740 0.128 Uiso 1 1 calc R . .
H18B H 1.0738 0.3363 0.5837 0.128 Uiso 1 1 calc R . .
H18C H 1.1389 0.2539 0.5266 0.128 Uiso 1 1 calc R . .
C19 C 0.4975(4) 0.7573(4) 0.49121(17) 0.0472(10) Uani 1 1 d . . .
C20 C 0.2908(5) 0.9538(4) 0.4997(2) 0.0790(15) Uani 1 1 d . . .
H20A H 0.2750 0.9451 0.5410 0.119 Uiso 1 1 calc R . .
H20B H 0.2005 0.9935 0.4846 0.119 Uiso 1 1 calc R . .
H20C H 0.3440 1.0096 0.4902 0.119 Uiso 1 1 calc R . .
C21 C 0.9970(4) 0.3144(4) 0.18789(16) 0.0437(10) Uani 1 1 d . . .
C22 C 1.0651(5) 0.1824(5) 0.1954(2) 0.0798(16) Uani 1 1 d . . .
H22 H 1.0531 0.1452 0.2317 0.096 Uiso 1 1 calc R . .
C23 C 1.1532(6) 0.0990(5) 0.1507(2) 0.097(2) Uani 1 1 d . . .
H23 H 1.1994 0.0078 0.1571 0.116 Uiso 1 1 calc R . .
C24 C 1.1704(6) 0.1536(6) 0.0980(2) 0.0859(17) Uani 1 1 d . . .
H24 H 1.2302 0.0996 0.0679 0.103 Uiso 1 1 calc R . .
C25 C 1.1005(6) 0.2870(6) 0.0886(2) 0.101(2) Uani 1 1 d . . .
H25 H 1.1097 0.3233 0.0519 0.121 Uiso 1 1 calc R . .
C26 C 1.0151(5) 0.3691(5) 0.13414(19) 0.0789(16) Uani 1 1 d . . .
H26 H 0.9703 0.4607 0.1282 0.095 Uiso 1 1 calc R . .
C27 C 1.0156(3) 0.4093(4) 0.29624(15) 0.0392(9) Uani 1 1 d . . .
C28 C 1.0572(4) 0.3050(5) 0.33645(18) 0.0592(12) Uani 1 1 d . . .
H28 H 1.0148 0.2427 0.3406 0.071 Uiso 1 1 calc R . .
C29 C 1.1619(4) 0.2959(5) 0.36984(19) 0.0641(13) Uani 1 1 d . . .
H29 H 1.1867 0.2288 0.3978 0.077 Uiso 1 1 calc R . .
C30 C 1.2291(4) 0.3808(5) 0.36334(18) 0.0609(13) Uani 1 1 d . . .
H30 H 1.3031 0.3694 0.3850 0.073 Uiso 1 1 calc R . .
C31 C 1.1876(5) 0.4854(5) 0.3242(2) 0.0652(13) Uani 1 1 d . . .
H31 H 1.2315 0.5466 0.3205 0.078 Uiso 1 1 calc R . .
C32 C 1.0814(4) 0.4992(5) 0.2905(2) 0.0594(12) Uani 1 1 d . . .
H32 H 1.0542 0.5693 0.2640 0.071 Uiso 1 1 calc R . .
C33 C 0.6023(4) 0.7141(4) 0.15969(16) 0.0472(10) Uani 1 1 d . . .
C34 C 0.6915(5) 0.7607(5) 0.12334(19) 0.0687(13) Uani 1 1 d . . .
H34 H 0.7770 0.7560 0.1348 0.082 Uiso 1 1 calc R . .
C35 C 0.6536(7) 0.8140(6) 0.0703(2) 0.0873(17) Uani 1 1 d . . .
H35 H 0.7151 0.8436 0.0459 0.105 Uiso 1 1 calc R . .
C36 C 0.5289(6) 0.8244(5) 0.0526(2) 0.0752(15) Uani 1 1 d . . .
H36 H 0.5041 0.8625 0.0169 0.090 Uiso 1 1 calc R . .
C37 C 0.4402(5) 0.7786(5) 0.0878(2) 0.0682(14) Uani 1 1 d . . .
H37 H 0.3550 0.7845 0.0756 0.082 Uiso 1 1 calc R . .
C38 C 0.4754(4) 0.7232(4) 0.14155(18) 0.0568(11) Uani 1 1 d . . .
H38 H 0.4140 0.6922 0.1653 0.068 Uiso 1 1 calc R . .
C39 C 0.6017(4) 0.7999(4) 0.27341(16) 0.0442(9) Uani 1 1 d . . .
C40 C 0.5133(4) 0.9254(4) 0.25609(19) 0.0589(12) Uani 1 1 d . . .
H40 H 0.4795 0.9371 0.2202 0.071 Uiso 1 1 calc R . .
C41 C 0.4750(5) 1.0344(4) 0.2926(2) 0.0708(13) Uani 1 1 d . . .
H41 H 0.4156 1.1187 0.2808 0.085 Uiso 1 1 calc R . .
C42 C 0.5229(5) 1.0194(5) 0.3451(2) 0.0725(14) Uani 1 1 d . . .
H42 H 0.4958 1.0924 0.3694 0.087 Uiso 1 1 calc R . .
C43 C 0.6127(5) 0.8944(5) 0.36203(19) 0.0621(12) Uani 1 1 d . . .
H43 H 0.6464 0.8838 0.3979 0.074 Uiso 1 1 calc R . .
C44 C 0.6533(4) 0.7849(5) 0.32659(17) 0.0577(11) Uani 1 1 d . . .
H44 H 0.7148 0.7015 0.3383 0.069 Uiso 1 1 calc R . .


_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
N1 P1 1.567(3) . ?
N1 P2 1.610(3) . ?
N2 P2 1.579(3) . ?
N2 P3 1.591(3) . ?
N3 P1 1.577(3) . ?
N3 P3 1.599(3) . ?
P1 O1 1.595(3) . ?
P1 O2 1.603(2) . ?
P2 C27 1.800(3) . ?
P2 C21 1.807(4) . ?
P3 C33 1.808(4) . ?
P3 C39 1.811(4) . ?
O1 C1 1.400(4) . ?
O2 C11 1.394(4) . ?
O3 C7 1.199(5) . ?
O4 C7 1.327(5) . ?
O4 C8 1.455(5) . ?
O5 C9 1.184(5) . ?
O6 C9 1.342(5) . ?
O6 C10 1.452(5) . ?
O7 C17 1.193(4) . ?
O8 C17 1.315(5) . ?
O8 C18 1.442(5) . ?
O9 C19 1.200(4) . ?
O10 C19 1.320(4) . ?
O10 C20 1.443(5) . ?
C1 C6 1.360(5) . ?
C1 C2 1.377(5) . ?
C2 C3 1.394(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.384(5) . ?
C3 C7 1.473(5) . ?
C4 C5 1.391(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.387(5) . ?
C5 C9 1.473(5) . ?
C6 H6 0.9300 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
C11 C16 1.378(5) . ?
C11 C12 1.381(5) . ?
C12 C13 1.378(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.399(5) . ?
C13 C17 1.490(5) . ?
C14 C15 1.371(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.398(5) . ?
C15 C19 1.498(5) . ?
C16 H16 0.9300 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.340(6) . ?
C21 C26 1.377(6) . ?
C22 C23 1.395(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.355(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.363(7) . ?
C24 H24 0.9300 . ?
C25 C26 1.395(6) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C32 1.376(5) . ?
C27 C28 1.397(5) . ?
C28 C29 1.376(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.339(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.382(6) . ?
C30 H30 0.9300 . ?
C31 C32 1.380(5) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C34 1.383(6) . ?
C33 C38 1.384(5) . ?
C34 C35 1.373(6) . ?
C34 H34 0.9300 . ?
C35 C36 1.353(7) . ?
C35 H35 0.9300 . ?
C36 C37 1.360(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.388(6) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.383(5) . ?
C39 C44 1.387(5) . ?
C40 C41 1.396(6) . ?
C40 H40 0.9300 . ?
C41 C42 1.355(6) . ?
C41 H41 0.9300 . ?
C42 C43 1.381(6) . ?
C42 H42 0.9300 . ?
C43 C44 1.381(6) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?

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
P1 N1 P2 122.01(18) . . ?
P2 N2 P3 123.6(2) . . ?
P1 N3 P3 122.53(18) . . ?
N1 P1 N3 118.55(16) . . ?
N1 P1 O1 111.86(14) . . ?
N3 P1 O1 109.55(15) . . ?
N1 P1 O2 109.57(14) . . ?
N3 P1 O2 112.11(14) . . ?
O1 P1 O2 92.11(13) . . ?
N2 P2 N1 116.82(15) . . ?
N2 P2 C27 109.44(18) . . ?
N1 P2 C27 108.32(16) . . ?
N2 P2 C21 109.95(18) . . ?
N1 P2 C21 107.70(17) . . ?
C27 P2 C21 103.81(16) . . ?
N2 P3 N3 116.26(16) . . ?
N2 P3 C33 108.68(18) . . ?
N3 P3 C33 109.41(18) . . ?
N2 P3 C39 109.94(17) . . ?
N3 P3 C39 107.54(17) . . ?
C33 P3 C39 104.35(18) . . ?
C1 O1 P1 118.7(2) . . ?
C11 O2 P1 120.3(2) . . ?
C7 O4 C8 116.4(3) . . ?
C9 O6 C10 116.1(4) . . ?
C17 O8 C18 117.4(3) . . ?
C19 O10 C20 116.1(3) . . ?
C6 C1 C2 122.1(3) . . ?
C6 C1 O1 119.1(3) . . ?
C2 C1 O1 118.5(3) . . ?
C1 C2 C3 118.6(4) . . ?
C1 C2 H2 120.7 . . ?
C3 C2 H2 120.7 . . ?
C4 C3 C2 119.6(3) . . ?
C4 C3 C7 118.2(3) . . ?
C2 C3 C7 122.2(4) . . ?
C3 C4 C5 120.9(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C6 C5 C4 118.8(3) . . ?
C6 C5 C9 119.3(4) . . ?
C4 C5 C9 121.9(4) . . ?
C1 C6 C5 120.0(3) . . ?
C1 C6 H6 120.0 . . ?
C5 C6 H6 120.0 . . ?
O3 C7 O4 123.3(4) . . ?
O3 C7 C3 123.8(4) . . ?
O4 C7 C3 112.9(4) . . ?
O4 C8 H8A 109.5 . . ?
O4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O5 C9 O6 123.0(4) . . ?
O5 C9 C5 125.4(4) . . ?
O6 C9 C5 111.6(4) . . ?
O6 C10 H10A 109.5 . . ?
O6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C16 C11 C12 121.6(3) . . ?
C16 C11 O2 118.9(3) . . ?
C12 C11 O2 119.4(3) . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 119.3(3) . . ?
C12 C13 C17 119.8(3) . . ?
C14 C13 C17 121.0(3) . . ?
C15 C14 C13 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C16 120.2(3) . . ?
C14 C15 C19 118.0(3) . . ?
C16 C15 C19 121.8(3) . . ?
C11 C16 C15 118.6(3) . . ?
C11 C16 H16 120.7 . . ?
C15 C16 H16 120.7 . . ?
O7 C17 O8 124.3(4) . . ?
O7 C17 C13 124.0(4) . . ?
O8 C17 C13 111.7(3) . . ?
O8 C18 H18A 109.5 . . ?
O8 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
O8 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O9 C19 O10 123.9(4) . . ?
O9 C19 C15 122.9(4) . . ?
O10 C19 C15 113.2(3) . . ?
O10 C20 H20A 109.5 . . ?
O10 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O10 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C26 118.7(4) . . ?
C22 C21 P2 121.0(3) . . ?
C26 C21 P2 120.3(3) . . ?
C21 C22 C23 122.2(5) . . ?
C21 C22 H22 118.9 . . ?
C23 C22 H22 118.9 . . ?
C24 C23 C22 118.7(5) . . ?
C24 C23 H23 120.6 . . ?
C22 C23 H23 120.6 . . ?
C23 C24 C25 120.5(5) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.9(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 119.9(4) . . ?
C21 C26 H26 120.0 . . ?
C25 C26 H26 120.0 . . ?
C32 C27 C28 119.3(4) . . ?
C32 C27 P2 119.3(3) . . ?
C28 C27 P2 121.2(3) . . ?
C29 C28 C27 118.9(4) . . ?
C29 C28 H28 120.5 . . ?
C27 C28 H28 120.5 . . ?
C30 C29 C28 122.0(4) . . ?
C30 C29 H29 119.0 . . ?
C28 C29 H29 119.0 . . ?
C29 C30 C31 119.5(4) . . ?
C29 C30 H30 120.2 . . ?
C31 C30 H30 120.2 . . ?
C32 C31 C30 120.2(4) . . ?
C32 C31 H31 119.9 . . ?
C30 C31 H31 119.9 . . ?
C27 C32 C31 120.0(4) . . ?
C27 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C34 C33 C38 118.8(4) . . ?
C34 C33 P3 119.2(3) . . ?
C38 C33 P3 121.9(3) . . ?
C35 C34 C33 119.8(5) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 121.6(5) . . ?
C36 C35 H35 119.2 . . ?
C34 C35 H35 119.2 . . ?
C35 C36 C37 119.2(4) . . ?
C35 C36 H36 120.4 . . ?
C37 C36 H36 120.4 . . ?
C36 C37 C38 120.8(4) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 H37 119.6 . . ?
C33 C38 C37 119.7(5) . . ?
C33 C38 H38 120.1 . . ?
C37 C38 H38 120.1 . . ?
C40 C39 C44 119.3(4) . . ?
C40 C39 P3 123.0(3) . . ?
C44 C39 P3 117.7(3) . . ?
C39 C40 C41 119.8(4) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 121.0(4) . . ?
C42 C41 H41 119.5 . . ?
C40 C41 H41 119.5 . . ?
C41 C42 C43 119.2(4) . . ?
C41 C42 H42 120.4 . . ?
C43 C42 H42 120.4 . . ?
C42 C43 C44 121.1(4) . . ?
C42 C43 H43 119.4 . . ?
C44 C43 H43 119.4 . . ?
C43 C44 C39 119.6(4) . . ?
C43 C44 H44 120.2 . . ?
C39 C44 H44 120.2 . . ?

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
P2 N1 P1 N3 -0.4(3) . . . . ?
P2 N1 P1 O1 128.5(2) . . . . ?
P2 N1 P1 O2 -130.81(19) . . . . ?
P3 N3 P1 N1 -4.4(3) . . . . ?
P3 N3 P1 O1 -134.4(2) . . . . ?
P3 N3 P1 O2 124.8(2) . . . . ?
P3 N2 P2 N1 -2.7(3) . . . . ?
P3 N2 P2 C27 -126.2(2) . . . . ?
P3 N2 P2 C21 120.4(2) . . . . ?
P1 N1 P2 N2 3.8(3) . . . . ?
P1 N1 P2 C27 127.9(2) . . . . ?
P1 N1 P2 C21 -120.4(2) . . . . ?
P2 N2 P3 N3 -1.7(3) . . . . ?
P2 N2 P3 C33 -125.6(2) . . . . ?
P2 N2 P3 C39 120.7(2) . . . . ?
P1 N3 P3 N2 5.4(3) . . . . ?
P1 N3 P3 C33 128.9(2) . . . . ?
P1 N3 P3 C39 -118.3(2) . . . . ?
N1 P1 O1 C1 -79.3(3) . . . . ?
N3 P1 O1 C1 54.3(3) . . . . ?
O2 P1 O1 C1 168.6(2) . . . . ?
N1 P1 O2 C11 53.0(3) . . . . ?
N3 P1 O2 C11 -80.8(3) . . . . ?
O1 P1 O2 C11 167.1(2) . . . . ?
P1 O1 C1 C6 -93.7(4) . . . . ?
P1 O1 C1 C2 92.4(4) . . . . ?
C6 C1 C2 C3 3.2(6) . . . . ?
O1 C1 C2 C3 176.9(3) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C1 C2 C3 C7 178.2(4) . . . . ?
C2 C3 C4 C5 -1.5(7) . . . . ?
C7 C3 C4 C5 -179.9(4) . . . . ?
C3 C4 C5 C6 0.2(7) . . . . ?
C3 C4 C5 C9 -179.1(4) . . . . ?
C2 C1 C6 C5 -4.6(6) . . . . ?
O1 C1 C6 C5 -178.2(4) . . . . ?
C4 C5 C6 C1 2.8(6) . . . . ?
C9 C5 C6 C1 -177.9(4) . . . . ?
C8 O4 C7 O3 4.0(7) . . . . ?
C8 O4 C7 C3 -178.9(4) . . . . ?
C4 C3 C7 O3 3.3(7) . . . . ?
C2 C3 C7 O3 -175.0(5) . . . . ?
C4 C3 C7 O4 -173.7(4) . . . . ?
C2 C3 C7 O4 8.0(6) . . . . ?
C10 O6 C9 O5 -0.2(7) . . . . ?
C10 O6 C9 C5 -178.5(4) . . . . ?
C6 C5 C9 O5 3.8(7) . . . . ?
C4 C5 C9 O5 -176.9(5) . . . . ?
C6 C5 C9 O6 -177.9(4) . . . . ?
C4 C5 C9 O6 1.4(6) . . . . ?
P1 O2 C11 C16 98.5(3) . . . . ?
P1 O2 C11 C12 -84.2(4) . . . . ?
C16 C11 C12 C13 -0.7(5) . . . . ?
O2 C11 C12 C13 -177.9(3) . . . . ?
C11 C12 C13 C14 -1.3(5) . . . . ?
C11 C12 C13 C17 179.6(3) . . . . ?
C12 C13 C14 C15 3.6(6) . . . . ?
C17 C13 C14 C15 -177.2(3) . . . . ?
C13 C14 C15 C16 -4.1(6) . . . . ?
C13 C14 C15 C19 178.4(3) . . . . ?
C12 C11 C16 C15 0.3(5) . . . . ?
O2 C11 C16 C15 177.5(3) . . . . ?
C14 C15 C16 C11 2.1(5) . . . . ?
C19 C15 C16 C11 179.6(3) . . . . ?
C18 O8 C17 O7 0.6(6) . . . . ?
C18 O8 C17 C13 -179.2(4) . . . . ?
C12 C13 C17 O7 -5.5(6) . . . . ?
C14 C13 C17 O7 175.4(4) . . . . ?
C12 C13 C17 O8 174.3(4) . . . . ?
C14 C13 C17 O8 -4.9(5) . . . . ?
C20 O10 C19 O9 0.4(6) . . . . ?
C20 O10 C19 C15 178.8(3) . . . . ?
C14 C15 C19 O9 9.2(6) . . . . ?
C16 C15 C19 O9 -168.3(4) . . . . ?
C14 C15 C19 O10 -169.2(3) . . . . ?
C16 C15 C19 O10 13.3(5) . . . . ?
N2 P2 C21 C22 -178.1(4) . . . . ?
N1 P2 C21 C22 -49.8(4) . . . . ?
C27 P2 C21 C22 64.9(4) . . . . ?
N2 P2 C21 C26 4.2(4) . . . . ?
N1 P2 C21 C26 132.5(4) . . . . ?
C27 P2 C21 C26 -112.7(4) . . . . ?
C26 C21 C22 C23 0.0(8) . . . . ?
P2 C21 C22 C23 -177.7(5) . . . . ?
C21 C22 C23 C24 -0.1(10) . . . . ?
C22 C23 C24 C25 -1.2(10) . . . . ?
C23 C24 C25 C26 2.5(10) . . . . ?
C22 C21 C26 C25 1.3(8) . . . . ?
P2 C21 C26 C25 179.0(5) . . . . ?
C24 C25 C26 C21 -2.6(9) . . . . ?
N2 P2 C27 C32 -27.5(4) . . . . ?
N1 P2 C27 C32 -155.9(3) . . . . ?
C21 P2 C27 C32 89.8(3) . . . . ?
N2 P2 C27 C28 157.9(3) . . . . ?
N1 P2 C27 C28 29.5(3) . . . . ?
C21 P2 C27 C28 -84.8(3) . . . . ?
C32 C27 C28 C29 0.8(6) . . . . ?
P2 C27 C28 C29 175.4(3) . . . . ?
C27 C28 C29 C30 -2.8(7) . . . . ?
C28 C29 C30 C31 3.6(7) . . . . ?
C29 C30 C31 C32 -2.4(7) . . . . ?
C28 C27 C32 C31 0.3(6) . . . . ?
P2 C27 C32 C31 -174.4(3) . . . . ?
C30 C31 C32 C27 0.5(7) . . . . ?
N2 P3 C33 C34 -38.8(4) . . . . ?
N3 P3 C33 C34 -166.7(3) . . . . ?
C39 P3 C33 C34 78.4(4) . . . . ?
N2 P3 C33 C38 144.3(3) . . . . ?
N3 P3 C33 C38 16.4(4) . . . . ?
C39 P3 C33 C38 -98.4(4) . . . . ?
C38 C33 C34 C35 -0.3(7) . . . . ?
P3 C33 C34 C35 -177.3(4) . . . . ?
C33 C34 C35 C36 1.1(8) . . . . ?
C34 C35 C36 C37 -1.4(8) . . . . ?
C35 C36 C37 C38 0.8(7) . . . . ?
C34 C33 C38 C37 -0.2(6) . . . . ?
P3 C33 C38 C37 176.7(3) . . . . ?
C36 C37 C38 C33 -0.1(7) . . . . ?
N2 P3 C39 C40 131.8(4) . . . . ?
N3 P3 C39 C40 -100.7(4) . . . . ?
C33 P3 C39 C40 15.5(4) . . . . ?
N2 P3 C39 C44 -50.1(4) . . . . ?
N3 P3 C39 C44 77.3(3) . . . . ?
C33 P3 C39 C44 -166.5(3) . . . . ?
C44 C39 C40 C41 -1.2(6) . . . . ?
P3 C39 C40 C41 176.8(3) . . . . ?
C39 C40 C41 C42 -0.1(7) . . . . ?
C40 C41 C42 C43 0.9(8) . . . . ?
C41 C42 C43 C44 -0.4(7) . . . . ?
C42 C43 C44 C39 -0.8(7) . . . . ?
C40 C39 C44 C43 1.7(6) . . . . ?
P3 C39 C44 C43 -176.4(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.395
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.061
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.048 -0.098 0.299 163 45 ' '
2 -0.048 0.098 0.701 163 43 ' '
_platon_squeeze_details          
;
;

_database_code_depnum_ccdc_archive 'CCDC 1007185'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compd18

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H46 N3 O20 P3'
_chemical_formula_sum            'C52 H46 N3 O20 P3'
_chemical_formula_weight         1125.83

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  -P1

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

_cell_length_a                   10.492(2)
_cell_length_b                   15.574(3)
_cell_length_c                   18.232(4)
_cell_angle_alpha                101.573(4)
_cell_angle_beta                 106.716(4)
_cell_angle_gamma                101.032(4)
_cell_volume                     2695.0(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.178
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.124
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1168
_exptl_absorpt_coefficient_mu    0.190
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.967
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      298(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26161
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         25.00
_reflns_number_total             9507
_reflns_number_gt                6475
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² 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/[σ²(Fo²)+(0.0706P)²+0.0000P] where P=(Fo²+2Fc²)/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         9491
_refine_ls_number_parameters     711
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0865
_refine_ls_R_factor_gt           0.0548
_refine_ls_wR_factor_ref         0.1402
_refine_ls_wR_factor_gt          0.1272
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_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
N1 N 0.6147(2) 0.60387(14) 0.32415(12) 0.0388(5) Uani 1 1 d . . .
N2 N 0.4721(2) 0.55167(14) 0.16632(12) 0.0384(5) Uani 1 1 d . . .
N3 N 0.7098(2) 0.50652(14) 0.21961(12) 0.0401(6) Uani 1 1 d . . .
P1 P 0.73566(7) 0.56025(4) 0.30933(4) 0.03523(19) Uani 1 1 d . . .
P2 P 0.49976(7) 0.61394(4) 0.25207(4) 0.03458(19) Uani 1 1 d . . .
P3 P 0.58344(7) 0.50426(4) 0.14741(4) 0.03444(19) Uani 1 1 d . . .
O1 O 0.52410(19) 0.71594(11) 0.24611(10) 0.0453(5) Uani 1 1 d . . .
O2 O 0.35931(18) 0.60488(11) 0.27006(11) 0.0432(5) Uani 1 1 d . . .
O3 O 0.63231(19) 0.53960(11) 0.08144(10) 0.0444(5) Uani 1 1 d . . .
O4 O 0.51091(19) 0.40474(11) 0.09080(10) 0.0404(5) Uani 1 1 d . . .
O5 O 0.9813(3) 1.05322(15) 0.41908(14) 0.0829(8) Uani 1 1 d . . .
O6 O 0.9386(2) 0.96257(14) 0.29970(13) 0.0603(6) Uani 1 1 d . . .
O7 O 0.6416(2) 0.98699(15) 0.55920(13) 0.0713(7) Uani 1 1 d . . .
O8 O 0.4859(2) 0.85189(14) 0.51034(12) 0.0621(6) Uani 1 1 d . . .
O9 O -0.1779(3) 0.32133(18) 0.10735(18) 0.1030(10) Uani 1 1 d . . .
O10 O -0.0890(2) 0.43388(18) 0.06257(16) 0.0797(7) Uani 1 1 d . . .
O11 O 0.1427(5) 0.2577(3) 0.3399(3) 0.185(2) Uani 1 1 d . . .
O12 O 0.3374(5) 0.3611(2) 0.4089(2) 0.1168(12) Uani 1 1 d . . .
O13 O 1.1341(3) 0.70402(16) 0.15721(16) 0.0759(7) Uani 1 1 d . . .
O14 O 1.1323(2) 0.84962(15) 0.17395(16) 0.0787(7) Uani 1 1 d . . .
O15 O 0.6863(3) 0.92977(16) 0.0854(2) 0.1028(10) Uani 1 1 d . . .
O16 O 0.4961(2) 0.82006(15) 0.05148(16) 0.0802(8) Uani 1 1 d . . .
O17 O 0.5078(3) 0.08591(17) 0.22755(18) 0.0936(9) Uani 1 1 d . . .
O18 O 0.6896(3) 0.18330(17) 0.22681(17) 0.0864(8) Uani 1 1 d . . .
O19 O 0.0226(2) 0.22703(17) 0.03763(15) 0.0747(7) Uani 1 1 d . . .
O20 O 0.0541(3) 0.1202(2) 0.0986(2) 0.1267(13) Uani 1 1 d . . .
C1 C 0.8935(3) 0.64940(17) 0.34272(14) 0.0353(6) Uani 1 1 d . . .
C2 C 0.9127(3) 0.72937(18) 0.39854(17) 0.0487(7) Uani 1 1 d . . .
H2 H 0.8441 0.7370 0.4202 0.058 Uiso 1 1 calc R . .
C3 C 1.0331(3) 0.7983(2) 0.4226(2) 0.0625(9) Uani 1 1 d . . .
H3 H 1.0450 0.8519 0.4602 0.075 Uiso 1 1 calc R . .
C4 C 1.1346(3) 0.7878(2) 0.3912(2) 0.0595(9) Uani 1 1 d . . .
H4 H 1.2147 0.8347 0.4069 0.071 Uiso 1 1 calc R . .
C5 C 1.1184(3) 0.7084(2) 0.33675(19) 0.0629(9) Uani 1 1 d . . .
H5 H 1.1880 0.7007 0.3160 0.075 Uiso 1 1 calc R . .
C6 C 0.9982(3) 0.6398(2) 0.31290(17) 0.0532(8) Uani 1 1 d . . .
H6 H 0.9875 0.5860 0.2759 0.064 Uiso 1 1 calc R . .
C7 C 0.7680(3) 0.48521(19) 0.37122(17) 0.0455(7) Uani 1 1 d . . .
C8 C 0.8425(4) 0.4251(3) 0.3570(2) 0.0839(12) Uani 1 1 d . . .
H8 H 0.8704 0.4198 0.3126 0.101 Uiso 1 1 calc R . .
C9 C 0.8773(5) 0.3715(3) 0.4083(3) 0.1054(16) Uani 1 1 d . . .
H9 H 0.9287 0.3311 0.3982 0.127 Uiso 1 1 calc R . .
C10 C 0.8372(5) 0.3778(3) 0.4724(3) 0.0908(14) Uani 1 1 d . . .
H10 H 0.8604 0.3417 0.5064 0.109 Uiso 1 1 calc R . .
C11 C 0.7637(6) 0.4364(4) 0.4867(3) 0.1162(18) Uani 1 1 d . . .
H11 H 0.7361 0.4410 0.5311 0.139 Uiso 1 1 calc R . .
C12 C 0.7280(5) 0.4905(3) 0.4365(2) 0.0887(13) Uani 1 1 d . . .
H12 H 0.6764 0.5306 0.4474 0.106 Uiso 1 1 calc R . .
C13 C 0.5964(3) 0.79221(16) 0.31039(16) 0.0396(7) Uani 1 1 d . . .
C14 C 0.7105(3) 0.84838(17) 0.30519(16) 0.0435(7) Uani 1 1 d . . .
H14 H 0.7373 0.8344 0.2608 0.052 Uiso 1 1 calc R . .
C15 C 0.7848(3) 0.92615(17) 0.36701(17) 0.0432(7) Uani 1 1 d . . .
C16 C 0.7427(3) 0.94607(18) 0.43177(17) 0.0466(7) Uani 1 1 d . . .
H16 H 0.7927 0.9981 0.4731 0.056 Uiso 1 1 calc R . .
C17 C 0.6275(3) 0.89016(18) 0.43656(17) 0.0439(7) Uani 1 1 d . . .
C18 C 0.5529(3) 0.81161(18) 0.37488(17) 0.0431(7) Uani 1 1 d . . .
H18 H 0.4754 0.7732 0.3772 0.052 Uiso 1 1 calc R . .
C19 C 0.9115(3) 0.98786(19) 0.36581(19) 0.0494(8) Uani 1 1 d . . .
C20 C 1.0628(4) 1.0177(2) 0.2950(2) 0.0767(11) Uani 1 1 d . . .
H20A H 1.0693 1.0809 0.3151 0.115 Uiso 1 1 calc R . .
H20B H 1.0590 1.0058 0.2406 0.115 Uiso 1 1 calc R . .
H20C H 1.1421 1.0031 0.3263 0.115 Uiso 1 1 calc R . .
C21 C 0.5871(3) 0.9160(2) 0.50791(18) 0.0520(8) Uani 1 1 d . . .
C22 C 0.4436(4) 0.8703(3) 0.5795(2) 0.0860(12) Uani 1 1 d . . .
H22A H 0.5225 0.8848 0.6268 0.129 Uiso 1 1 calc R . .
H22B H 0.3768 0.8177 0.5777 0.129 Uiso 1 1 calc R . .
H22C H 0.4035 0.9208 0.5797 0.129 Uiso 1 1 calc R . .
C23 C 0.2674(3) 0.52024(17) 0.25612(17) 0.0403(7) Uani 1 1 d . . .
C24 C 0.1467(3) 0.49578(18) 0.19272(17) 0.0448(7) Uani 1 1 d . . .
H24 H 0.1302 0.5324 0.1584 0.054 Uiso 1 1 calc R . .
C25 C 0.0493(3) 0.4151(2) 0.1807(2) 0.0541(8) Uani 1 1 d . . .
C26 C 0.0752(4) 0.3618(2) 0.2319(2) 0.0688(10) Uani 1 1 d . . .
H26 H 0.0099 0.3081 0.2239 0.083 Uiso 1 1 calc R . .
C27 C 0.1974(4) 0.3873(2) 0.2949(2) 0.0673(10) Uani 1 1 d . . .
C28 C 0.2959(3) 0.4678(2) 0.30779(19) 0.0527(8) Uani 1 1 d . . .
H28 H 0.3787 0.4855 0.3502 0.063 Uiso 1 1 calc R . .
C29 C -0.0855(4) 0.3840(3) 0.1135(2) 0.0701(11) Uani 1 1 d . . .
C30 C -0.2123(4) 0.4077(3) -0.0071(2) 0.1091(17) Uani 1 1 d . . .
H30A H -0.2117 0.3543 -0.0439 0.164 Uiso 1 1 calc R . .
H30B H -0.2146 0.4563 -0.0321 0.164 Uiso 1 1 calc R . .
H30C H -0.2924 0.3950 0.0085 0.164 Uiso 1 1 calc R . .
C31 C 0.2209(7) 0.3275(4) 0.3485(4) 0.1084(17) Uani 1 1 d . . .
C32 C 0.3614(9) 0.2995(4) 0.4607(4) 0.211(4) Uani 1 1 d . . .
H32A H 0.2743 0.2643 0.4591 0.316 Uiso 1 1 calc R . .
H32B H 0.4140 0.3347 0.5144 0.316 Uiso 1 1 calc R . .
H32C H 0.4115 0.2594 0.4422 0.316 Uiso 1 1 calc R . .
C33 C 0.7045(3) 0.63005(18) 0.09723(15) 0.0412(7) Uani 1 1 d . . .
C34 C 0.8460(3) 0.65183(19) 0.11899(16) 0.0451(7) Uani 1 1 d . . .
H34 H 0.8927 0.6074 0.1260 0.054 Uiso 1 1 calc R . .
C35 C 0.9187(3) 0.74078(19) 0.13049(17) 0.0479(8) Uani 1 1 d . . .
C36 C 0.8474(3) 0.80561(19) 0.11844(16) 0.0486(8) Uani 1 1 d . . .
H36 H 0.8956 0.8651 0.1257 0.058 Uiso 1 1 calc R . .
C37 C 0.7049(3) 0.78272(18) 0.09563(15) 0.0433(7) Uani 1 1 d . . .
C38 C 0.6319(3) 0.69403(18) 0.08565(14) 0.0422(7) Uani 1 1 d . . .
H38 H 0.5363 0.6783 0.0715 0.051 Uiso 1 1 calc R . .
C39 C 1.0720(3) 0.7606(2) 0.15476(19) 0.0565(8) Uani 1 1 d . . .
C40 C 1.2815(4) 0.8747(3) 0.2033(3) 0.1169(17) Uani 1 1 d . . .
H40A H 1.3140 0.8691 0.2566 0.175 Uiso 1 1 calc R . .
H40B H 1.3156 0.9364 0.2031 0.175 Uiso 1 1 calc R . .
H40C H 1.3140 0.8352 0.1696 0.175 Uiso 1 1 calc R . .
C41 C 0.6313(4) 0.8525(2) 0.07773(19) 0.0577(8) Uani 1 1 d . . .
C42 C 0.4150(4) 0.8801(3) 0.0257(3) 0.1059(16) Uani 1 1 d . . .
H42A H 0.4351 0.9326 0.0693 0.159 Uiso 1 1 calc R . .
H42B H 0.3187 0.8490 0.0080 0.159 Uiso 1 1 calc R . .
H42C H 0.4371 0.8986 -0.0172 0.159 Uiso 1 1 calc R . .
C43 C 0.4526(3) 0.33227(16) 0.11570(15) 0.0360(6) Uani 1 1 d . . .
C44 C 0.5364(3) 0.28566(18) 0.15411(16) 0.0448(7) Uani 1 1 d . . .
H44 H 0.6318 0.3052 0.1681 0.054 Uiso 1 1 calc R . .
C45 C 0.4750(3) 0.20826(18) 0.17169(17) 0.0466(7) Uani 1 1 d . . .
C46 C 0.3327(3) 0.17908(19) 0.14874(18) 0.0537(8) Uani 1 1 d . . .
H46 H 0.2920 0.1271 0.1601 0.064 Uiso 1 1 calc R . .
C47 C 0.2503(3) 0.22668(19) 0.10905(17) 0.0464(7) Uani 1 1 d . . .
C48 C 0.3119(3) 0.30460(17) 0.09347(15) 0.0420(7) Uani 1 1 d . . .
H48 H 0.2579 0.3380 0.0680 0.050 Uiso 1 1 calc R . .
C49 C 0.5566(4) 0.1523(2) 0.2116(2) 0.0617(9) Uani 1 1 d . . .
C50 C 0.7762(4) 0.1312(3) 0.2638(3) 0.1113(17) Uani 1 1 d . . .
H50A H 0.7422 0.1102 0.3024 0.167 Uiso 1 1 calc R . .
H50B H 0.8691 0.1688 0.2897 0.167 Uiso 1 1 calc R . .
H50C H 0.7748 0.0800 0.2240 0.167 Uiso 1 1 calc R . .
C51 C 0.0981(4) 0.1935(2) 0.0779(2) 0.0609(9) Uani 1 1 d . . .
C52 C -0.0940(4) 0.0820(4) 0.0689(4) 0.177(3) Uani 1 1 d . . .
H52A H -0.1382 0.1287 0.0814 0.266 Uiso 1 1 calc R . .
H52B H -0.1172 0.0348 0.0932 0.266 Uiso 1 1 calc R . .
H52C H -0.1247 0.0570 0.0122 0.266 Uiso 1 1 calc R . .


_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
N1 P2 1.565(2) . ?
N1 P1 1.612(2) . ?
N2 P3 1.577(2) . ?
N2 P2 1.579(2) . ?
N3 P3 1.565(2) . ?
N3 P1 1.599(2) . ?
P1 C7 1.793(3) . ?
P1 C1 1.801(3) . ?
P2 O2 1.5863(19) . ?
P2 O1 1.5906(18) . ?
P3 O4 1.5816(17) . ?
P3 O3 1.5890(18) . ?
O1 C13 1.395(3) . ?
O2 C23 1.404(3) . ?
O3 C33 1.394(3) . ?
O4 C43 1.398(3) . ?
O5 C19 1.194(3) . ?
O6 C19 1.318(4) . ?
O6 C20 1.452(4) . ?
O7 C21 1.208(3) . ?
O8 C21 1.329(4) . ?
O8 C22 1.446(4) . ?
O9 C29 1.198(4) . ?
O10 C29 1.323(4) . ?
O10 C30 1.449(4) . ?
O11 C31 1.182(6) . ?
O12 C31 1.315(6) . ?
O12 C32 1.483(5) . ?
O13 C39 1.193(4) . ?
O14 C39 1.337(4) . ?
O14 C40 1.445(4) . ?
O15 C41 1.192(3) . ?
O16 C41 1.318(4) . ?
O16 C42 1.438(4) . ?
O17 C49 1.191(4) . ?
O18 C49 1.313(4) . ?
O18 C50 1.445(4) . ?
O19 C51 1.189(4) . ?
O20 C51 1.316(4) . ?
O20 C52 1.447(5) . ?
C1 C6 1.377(4) . ?
C1 C2 1.380(4) . ?
C2 C3 1.383(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.369(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C8 1.361(4) . ?
C7 C12 1.364(4) . ?
C8 C9 1.393(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.342(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.337(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.386(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C18 1.379(4) . ?
C13 C14 1.380(4) . ?
C14 C15 1.389(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(4) . ?
C15 C19 1.492(4) . ?
C16 C17 1.384(4) . ?
C16 H16 0.9300 . ?
C17 C18 1.396(4) . ?
C17 C21 1.485(4) . ?
C18 H18 0.9300 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.372(4) . ?
C23 C28 1.373(4) . ?
C24 C25 1.393(4) . ?
C24 H24 0.9300 . ?
C25 C26 1.374(5) . ?
C25 C29 1.496(5) . ?
C26 C27 1.376(5) . ?
C26 H26 0.9300 . ?
C27 C28 1.393(4) . ?
C27 C31 1.484(6) . ?
C28 H28 0.9300 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.375(4) . ?
C33 C38 1.378(4) . ?
C34 C35 1.390(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.382(4) . ?
C35 C39 1.491(4) . ?
C36 C37 1.384(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.393(4) . ?
C37 C41 1.484(4) . ?
C38 H38 0.9300 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C48 1.368(4) . ?
C43 C44 1.373(4) . ?
C44 C45 1.395(4) . ?
C44 H44 0.9300 . ?
C45 C46 1.385(4) . ?
C45 C49 1.484(4) . ?
C46 C47 1.386(4) . ?
C46 H46 0.9300 . ?
C47 C48 1.384(4) . ?
C47 C51 1.478(4) . ?
C48 H48 0.9300 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?

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
P2 N1 P1 120.01(13) . . ?
P3 N2 P2 121.20(13) . . ?
P3 N3 P1 123.17(14) . . ?
N3 P1 N1 116.27(11) . . ?
N3 P1 C7 108.56(13) . . ?
N1 P1 C7 109.25(13) . . ?
N3 P1 C1 107.90(12) . . ?
N1 P1 C1 108.84(12) . . ?
C7 P1 C1 105.48(12) . . ?
N1 P2 N2 118.49(12) . . ?
N1 P2 O2 109.91(11) . . ?
N2 P2 O2 109.74(11) . . ?
N1 P2 O1 111.78(10) . . ?
N2 P2 O1 106.82(11) . . ?
O2 P2 O1 98.18(10) . . ?
N3 P3 N2 117.34(12) . . ?
N3 P3 O4 111.94(11) . . ?
N2 P3 O4 110.21(11) . . ?
N3 P3 O3 111.21(12) . . ?
N2 P3 O3 110.35(11) . . ?
O4 P3 O3 93.21(9) . . ?
C13 O1 P2 124.44(16) . . ?
C23 O2 P2 122.26(16) . . ?
C33 O3 P3 120.58(16) . . ?
C43 O4 P3 123.66(15) . . ?
C19 O6 C20 116.2(2) . . ?
C21 O8 C22 116.4(3) . . ?
C29 O10 C30 116.8(3) . . ?
C31 O12 C32 112.4(5) . . ?
C39 O14 C40 115.3(3) . . ?
C41 O16 C42 117.1(3) . . ?
C49 O18 C50 116.0(3) . . ?
C51 O20 C52 115.4(3) . . ?
C6 C1 C2 118.2(3) . . ?
C6 C1 P1 120.9(2) . . ?
C2 C1 P1 120.9(2) . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120.2(3) . . ?
C4 C3 H3 119.9 . . ?
C2 C3 H3 119.9 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 121.4(3) . . ?
C1 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C8 C7 C12 118.0(3) . . ?
C8 C7 P1 120.1(3) . . ?
C12 C7 P1 121.7(3) . . ?
C7 C8 C9 120.5(4) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 H8 119.8 . . ?
C10 C9 C8 120.7(4) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 H9 119.7 . . ?
C11 C10 C9 119.2(4) . . ?
C11 C10 H10 120.4 . . ?
C9 C10 H10 120.4 . . ?
C10 C11 C12 121.2(4) . . ?
C10 C11 H11 119.4 . . ?
C12 C11 H11 119.4 . . ?
C7 C12 C11 120.4(4) . . ?
C7 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C18 C13 C14 121.9(2) . . ?
C18 C13 O1 121.2(2) . . ?
C14 C13 O1 116.9(3) . . ?
C13 C14 C15 119.2(3) . . ?
C13 C14 H14 120.4 . . ?
C15 C14 H14 120.4 . . ?
C16 C15 C14 119.5(3) . . ?
C16 C15 C19 118.9(2) . . ?
C14 C15 C19 121.6(3) . . ?
C15 C16 C17 121.2(3) . . ?
C15 C16 H16 119.4 . . ?
C17 C16 H16 119.4 . . ?
C16 C17 C18 119.6(3) . . ?
C16 C17 C21 118.5(3) . . ?
C18 C17 C21 121.9(3) . . ?
C13 C18 C17 118.6(3) . . ?
C13 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
O5 C19 O6 123.4(3) . . ?
O5 C19 C15 123.7(3) . . ?
O6 C19 C15 112.9(2) . . ?
O6 C20 H20A 109.5 . . ?
O6 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
O6 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O7 C21 O8 123.3(3) . . ?
O7 C21 C17 123.9(3) . . ?
O8 C21 C17 112.9(2) . . ?
O8 C22 H22A 109.5 . . ?
O8 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
O8 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 C28 122.3(3) . . ?
C24 C23 O2 117.5(2) . . ?
C28 C23 O2 120.0(3) . . ?
C23 C24 C25 118.8(3) . . ?
C23 C24 H24 120.6 . . ?
C25 C24 H24 120.6 . . ?
C26 C25 C24 119.9(3) . . ?
C26 C25 C29 117.9(3) . . ?
C24 C25 C29 122.2(3) . . ?
C25 C26 C27 120.4(3) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 H26 119.8 . . ?
C26 C27 C28 120.5(3) . . ?
C26 C27 C31 118.4(4) . . ?
C28 C27 C31 121.1(4) . . ?
C23 C28 C27 118.1(3) . . ?
C23 C28 H28 120.9 . . ?
C27 C28 H28 120.9 . . ?
O9 C29 O10 124.8(4) . . ?
O9 C29 C25 123.6(4) . . ?
O10 C29 C25 111.6(3) . . ?
O10 C30 H30A 109.5 . . ?
O10 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O10 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O11 C31 O12 122.6(5) . . ?
O11 C31 C27 124.3(6) . . ?
O12 C31 C27 113.0(5) . . ?
O12 C32 H32A 109.5 . . ?
O12 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
O12 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C38 121.8(2) . . ?
C34 C33 O3 118.9(3) . . ?
C38 C33 O3 119.2(2) . . ?
C33 C34 C35 119.5(3) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 H34 120.2 . . ?
C36 C35 C34 119.5(3) . . ?
C36 C35 C39 123.4(3) . . ?
C34 C35 C39 117.1(3) . . ?
C35 C36 C37 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C36 C37 C38 120.1(3) . . ?
C36 C37 C41 119.0(3) . . ?
C38 C37 C41 120.8(3) . . ?
C33 C38 C37 118.6(3) . . ?
C33 C38 H38 120.7 . . ?
C37 C38 H38 120.7 . . ?
O13 C39 O14 123.7(3) . . ?
O13 C39 C35 124.3(3) . . ?
O14 C39 C35 112.1(3) . . ?
O14 C40 H40A 109.5 . . ?
O14 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
O14 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O15 C41 O16 122.6(3) . . ?
O15 C41 C37 124.7(3) . . ?
O16 C41 C37 112.7(3) . . ?
O16 C42 H42A 109.5 . . ?
O16 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O16 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C48 C43 C44 122.2(2) . . ?
C48 C43 O4 118.2(2) . . ?
C44 C43 O4 119.2(2) . . ?
C43 C44 C45 118.4(3) . . ?
C43 C44 H44 120.8 . . ?
C45 C44 H44 120.8 . . ?
C46 C45 C44 119.9(3) . . ?
C46 C45 C49 117.6(3) . . ?
C44 C45 C49 122.4(3) . . ?
C45 C46 C47 120.5(3) . . ?
C45 C46 H46 119.7 . . ?
C47 C46 H46 119.7 . . ?
C48 C47 C46 119.3(3) . . ?
C48 C47 C51 118.6(3) . . ?
C46 C47 C51 122.0(3) . . ?
C43 C48 C47 119.7(3) . . ?
C43 C48 H48 120.2 . . ?
C47 C48 H48 120.2 . . ?
O17 C49 O18 123.2(3) . . ?
O17 C49 C45 124.3(3) . . ?
O18 C49 C45 112.5(3) . . ?
O18 C50 H50A 109.5 . . ?
O18 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O18 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O19 C51 O20 123.0(3) . . ?
O19 C51 C47 125.1(3) . . ?
O20 C51 C47 111.9(3) . . ?
O20 C52 H52A 109.5 . . ?
O20 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O20 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?

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
P3 N3 P1 N1 6.7(2) . . . . ?
P3 N3 P1 C7 130.33(17) . . . . ?
P3 N3 P1 C1 -115.82(17) . . . . ?
P2 N1 P1 N3 -15.18(19) . . . . ?
P2 N1 P1 C7 -138.44(15) . . . . ?
P2 N1 P1 C1 106.86(15) . . . . ?
P1 N1 P2 N2 21.6(2) . . . . ?
P1 N1 P2 O2 148.85(13) . . . . ?
P1 N1 P2 O1 -103.23(15) . . . . ?
P3 N2 P2 N1 -19.5(2) . . . . ?
P3 N2 P2 O2 -146.85(14) . . . . ?
P3 N2 P2 O1 107.70(15) . . . . ?
P1 N3 P3 N2 -4.6(2) . . . . ?
P1 N3 P3 O4 -133.49(15) . . . . ?
P1 N3 P3 O3 123.73(15) . . . . ?
P2 N2 P3 N3 10.9(2) . . . . ?
P2 N2 P3 O4 140.58(14) . . . . ?
P2 N2 P3 O3 -117.88(14) . . . . ?
N1 P2 O1 C13 -25.7(2) . . . . ?
N2 P2 O1 C13 -156.8(2) . . . . ?
O2 P2 O1 C13 89.6(2) . . . . ?
N1 P2 O2 C23 -84.2(2) . . . . ?
N2 P2 O2 C23 47.8(2) . . . . ?
O1 P2 O2 C23 159.0(2) . . . . ?
N3 P3 O3 C33 -66.4(2) . . . . ?
N2 P3 O3 C33 65.6(2) . . . . ?
O4 P3 O3 C33 178.6(2) . . . . ?
N3 P3 O4 C43 60.0(2) . . . . ?
N2 P3 O4 C43 -72.5(2) . . . . ?
O3 P3 O4 C43 174.4(2) . . . . ?
N3 P1 C1 C6 -29.5(3) . . . . ?
N1 P1 C1 C6 -156.5(2) . . . . ?
C7 P1 C1 C6 86.4(3) . . . . ?
N3 P1 C1 C2 150.1(2) . . . . ?
N1 P1 C1 C2 23.1(3) . . . . ?
C7 P1 C1 C2 -94.0(2) . . . . ?
C6 C1 C2 C3 1.0(4) . . . . ?
P1 C1 C2 C3 -178.6(2) . . . . ?
C1 C2 C3 C4 0.0(5) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C3 C4 C5 C6 1.1(5) . . . . ?
C2 C1 C6 C5 -1.0(4) . . . . ?
P1 C1 C6 C5 178.6(2) . . . . ?
C4 C5 C6 C1 0.0(5) . . . . ?
N3 P1 C7 C8 37.5(3) . . . . ?
N1 P1 C7 C8 165.2(3) . . . . ?
C1 P1 C7 C8 -77.9(3) . . . . ?
N3 P1 C7 C12 -147.1(3) . . . . ?
N1 P1 C7 C12 -19.4(3) . . . . ?
C1 P1 C7 C12 97.5(3) . . . . ?
C12 C7 C8 C9 -0.6(6) . . . . ?
P1 C7 C8 C9 175.0(3) . . . . ?
C7 C8 C9 C10 0.4(7) . . . . ?
C8 C9 C10 C11 -0.3(8) . . . . ?
C9 C10 C11 C12 0.2(8) . . . . ?
C8 C7 C12 C11 0.5(6) . . . . ?
P1 C7 C12 C11 -175.0(4) . . . . ?
C10 C11 C12 C7 -0.3(8) . . . . ?
P2 O1 C13 C18 -61.0(3) . . . . ?
P2 O1 C13 C14 121.0(2) . . . . ?
C18 C13 C14 C15 0.8(4) . . . . ?
O1 C13 C14 C15 178.9(2) . . . . ?
C13 C14 C15 C16 -0.5(4) . . . . ?
C13 C14 C15 C19 178.1(2) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C19 C15 C16 C17 -178.8(3) . . . . ?
C15 C16 C17 C18 0.5(4) . . . . ?
C15 C16 C17 C21 -179.5(3) . . . . ?
C14 C13 C18 C17 -0.4(4) . . . . ?
O1 C13 C18 C17 -178.4(2) . . . . ?
C16 C17 C18 C13 -0.3(4) . . . . ?
C21 C17 C18 C13 179.8(3) . . . . ?
C20 O6 C19 O5 1.7(5) . . . . ?
C20 O6 C19 C15 -178.2(3) . . . . ?
C16 C15 C19 O5 1.8(5) . . . . ?
C14 C15 C19 O5 -176.8(3) . . . . ?
C16 C15 C19 O6 -178.4(3) . . . . ?
C14 C15 C19 O6 3.0(4) . . . . ?
C22 O8 C21 O7 -0.9(5) . . . . ?
C22 O8 C21 C17 177.9(3) . . . . ?
C16 C17 C21 O7 6.6(5) . . . . ?
C18 C17 C21 O7 -173.5(3) . . . . ?
C16 C17 C21 O8 -172.2(3) . . . . ?
C18 C17 C21 O8 7.7(4) . . . . ?
P2 O2 C23 C24 -107.3(3) . . . . ?
P2 O2 C23 C28 76.6(3) . . . . ?
C28 C23 C24 C25 0.4(4) . . . . ?
O2 C23 C24 C25 -175.6(2) . . . . ?
C23 C24 C25 C26 -0.1(4) . . . . ?
C23 C24 C25 C29 179.4(3) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C29 C25 C26 C27 -179.8(3) . . . . ?
C25 C26 C27 C28 0.3(5) . . . . ?
C25 C26 C27 C31 -179.9(3) . . . . ?
C24 C23 C28 C27 -0.4(4) . . . . ?
O2 C23 C28 C27 175.5(3) . . . . ?
C26 C27 C28 C23 0.0(5) . . . . ?
C31 C27 C28 C23 -179.7(3) . . . . ?
C30 O10 C29 O9 -2.6(5) . . . . ?
C30 O10 C29 C25 177.4(3) . . . . ?
C26 C25 C29 O9 9.1(5) . . . . ?
C24 C25 C29 O9 -170.4(3) . . . . ?
C26 C25 C29 O10 -170.8(3) . . . . ?
C24 C25 C29 O10 9.7(4) . . . . ?
C32 O12 C31 O11 3.4(8) . . . . ?
C32 O12 C31 C27 -178.4(4) . . . . ?
C26 C27 C31 O11 1.7(7) . . . . ?
C28 C27 C31 O11 -178.6(5) . . . . ?
C26 C27 C31 O12 -176.4(4) . . . . ?
C28 C27 C31 O12 3.3(6) . . . . ?
P3 O3 C33 C34 98.3(3) . . . . ?
P3 O3 C33 C38 -85.9(3) . . . . ?
C38 C33 C34 C35 0.6(4) . . . . ?
O3 C33 C34 C35 176.4(2) . . . . ?
C33 C34 C35 C36 -1.2(4) . . . . ?
C33 C34 C35 C39 179.4(2) . . . . ?
C34 C35 C36 C37 0.4(4) . . . . ?
C39 C35 C36 C37 179.7(3) . . . . ?
C35 C36 C37 C38 0.9(4) . . . . ?
C35 C36 C37 C41 -175.7(3) . . . . ?
C34 C33 C38 C37 0.7(4) . . . . ?
O3 C33 C38 C37 -175.0(2) . . . . ?
C36 C37 C38 C33 -1.4(4) . . . . ?
C41 C37 C38 C33 175.1(3) . . . . ?
C40 O14 C39 O13 -3.7(5) . . . . ?
C40 O14 C39 C35 176.0(3) . . . . ?
C36 C35 C39 O13 -171.6(3) . . . . ?
C34 C35 C39 O13 7.7(5) . . . . ?
C36 C35 C39 O14 8.6(4) . . . . ?
C34 C35 C39 O14 -172.0(3) . . . . ?
C42 O16 C41 O15 5.0(5) . . . . ?
C42 O16 C41 C37 -174.7(3) . . . . ?
C36 C37 C41 O15 -4.1(5) . . . . ?
C38 C37 C41 O15 179.3(3) . . . . ?
C36 C37 C41 O16 175.6(3) . . . . ?
C38 C37 C41 O16 -1.1(4) . . . . ?
P3 O4 C43 C48 104.6(2) . . . . ?
P3 O4 C43 C44 -82.1(3) . . . . ?
C48 C43 C44 C45 -0.8(4) . . . . ?
O4 C43 C44 C45 -173.9(2) . . . . ?
C43 C44 C45 C46 1.5(4) . . . . ?
C43 C44 C45 C49 178.8(3) . . . . ?
C44 C45 C46 C47 -0.7(5) . . . . ?
C49 C45 C46 C47 -178.1(3) . . . . ?
C45 C46 C47 C48 -0.9(4) . . . . ?
C45 C46 C47 C51 174.9(3) . . . . ?
C44 C43 C48 C47 -0.7(4) . . . . ?
O4 C43 C48 C47 172.5(2) . . . . ?
C46 C47 C48 C43 1.5(4) . . . . ?
C51 C47 C48 C43 -174.4(3) . . . . ?
C50 O18 C49 O17 0.7(6) . . . . ?
C50 O18 C49 C45 -178.4(3) . . . . ?
C46 C45 C49 O17 -2.7(5) . . . . ?
C44 C45 C49 O17 -180.0(3) . . . . ?
C46 C45 C49 O18 176.5(3) . . . . ?
C44 C45 C49 O18 -0.9(5) . . . . ?
C52 O20 C51 O19 0.2(7) . . . . ?
C52 O20 C51 C47 -178.6(4) . . . . ?
C48 C47 C51 O19 2.5(5) . . . . ?
C46 C47 C51 O19 -173.3(3) . . . . ?
C48 C47 C51 O20 -178.7(3) . . . . ?
C46 C47 C51 O20 5.5(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.380
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.049
_database_code_depnum_ccdc_archive 'CCDC 1007186'
