# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2009

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Charlotte Williams'
_publ_contact_author_email       C.K.WILLIAMS@IMPERIAL.AC.UK

_publ_section_title              
;
Stereocontrolled Lactide Polymerisation
Determined by the Nuclearity of the Yttrium Initiator
;
loop_
_publ_author_name
'Charlotte Williams'
'Rachel H Platel'
'Andrew J P White'

# Attachment 'Chem_Comm_02-09_v2.cif'

data_Compound_1
_database_code_depnum_ccdc_archive 'CCDC 720127'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C25 H60 N3 O2 P2 Si2 Y'
_chemical_formula_sum            'C25 H60 N3 O2 P2 Si2 Y'
_chemical_formula_weight         641.79

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'
Si Si 0.0817 0.0704 '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'
Y Y -2.7962 3.5667 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   Cc

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'

_cell_length_a                   12.7563(4)
_cell_length_b                   18.5514(6)
_cell_length_c                   15.1861(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.350(4)
_cell_angle_gamma                90.00
_cell_volume                     3481.6(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6359
_cell_measurement_theta_min      3.6754
_cell_measurement_theta_max      32.3262

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.224
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1376
_exptl_absorpt_coefficient_mu    1.860
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.745
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 15.9863
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14319
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_sigmaI/netI    0.0792
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.68
_diffrn_reflns_theta_max         32.42
_reflns_number_total             7236
_reflns_number_gt                5391
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.

Results of chirality/polarity tests
_refine_ls_R_factor_obs+ 0.0353
_refine_ls_wR_factor_obs+ 0.0693
_refine_ls_abs_structure_Flack+ 0.000(5)
_refine_ls_R_factor_obs- 0.0764
_refine_ls_wR_factor_obs- 0.1912
_refine_ls_abs_structure_Flack- 1.008(5)
;

_chemical_absolute_configuration .
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack H D (1983), Acta Cryst. A39, 876-881, 1542 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.005(3)
_refine_ls_number_reflns         7236
_refine_ls_number_parameters     316
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0513
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0712
_refine_ls_wR_factor_gt          0.0693
_refine_ls_goodness_of_fit_ref   0.900
_refine_ls_restrained_S_all      0.900
_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
Y Y 0.51850(2) 0.587544(13) 0.550763(19) 0.02093(6) Uani 1 1 d . . .
O1 O 0.56733(18) 0.63432(11) 0.42892(14) 0.0290(5) Uani 1 1 d . . .
P2 P 0.58647(6) 0.71283(4) 0.46188(5) 0.02366(17) Uani 1 1 d . . .
N3 N 0.55531(19) 0.71050(12) 0.55755(17) 0.0250(5) Uani 1 1 d . . .
C4 C 0.5289(3) 0.76955(16) 0.6113(3) 0.0402(9) Uani 1 1 d . . .
H4A H 0.4699 0.7983 0.5723 0.048 Uiso 1 1 calc R . .
H4B H 0.5929 0.8013 0.6298 0.048 Uiso 1 1 calc R . .
C5 C 0.4941(2) 0.74725(16) 0.6961(2) 0.0237(6) Uani 1 1 d . . .
C6 C 0.3915(3) 0.70216(16) 0.6740(2) 0.0303(7) Uani 1 1 d . . .
H6A H 0.3661 0.6960 0.7301 0.036 Uiso 1 1 calc R . .
H6B H 0.3347 0.7289 0.6297 0.036 Uiso 1 1 calc R . .
N7 N 0.4039(2) 0.63099(13) 0.63666(17) 0.0233(5) Uani 1 1 d . . .
P8 P 0.32034(6) 0.56571(4) 0.61227(6) 0.02427(17) Uani 1 1 d . . .
O9 O 0.36759(17) 0.52025(11) 0.54639(15) 0.0292(5) Uani 1 1 d . . .
C10 C 0.7324(3) 0.73490(18) 0.4782(2) 0.0327(7) Uani 1 1 d . . .
C11 C 0.7928(3) 0.6700(2) 0.5280(3) 0.0519(10) Uani 1 1 d . . .
H11A H 0.8710 0.6782 0.5397 0.078 Uiso 1 1 calc R . .
H11B H 0.7734 0.6267 0.4904 0.078 Uiso 1 1 calc R . .
H11C H 0.7730 0.6632 0.5858 0.078 Uiso 1 1 calc R . .
C12 C 0.7666(4) 0.7459(2) 0.3902(3) 0.0552(12) Uani 1 1 d . . .
H12A H 0.8441 0.7570 0.4041 0.083 Uiso 1 1 calc R . .
H12B H 0.7256 0.7860 0.3562 0.083 Uiso 1 1 calc R . .
H12C H 0.7523 0.7019 0.3535 0.083 Uiso 1 1 calc R . .
C13 C 0.7619(3) 0.8012(2) 0.5384(3) 0.0482(10) Uani 1 1 d . . .
H13A H 0.8391 0.8116 0.5475 0.072 Uiso 1 1 calc R . .
H13B H 0.7460 0.7922 0.5973 0.072 Uiso 1 1 calc R . .
H13C H 0.7194 0.8426 0.5091 0.072 Uiso 1 1 calc R . .
C14 C 0.4985(3) 0.77033(19) 0.3759(3) 0.0417(9) Uani 1 1 d . . .
C15 C 0.5067(5) 0.7521(2) 0.2803(3) 0.0740(15) Uani 1 1 d . . .
H15A H 0.4580 0.7834 0.2365 0.111 Uiso 1 1 calc R . .
H15B H 0.4862 0.7016 0.2668 0.111 Uiso 1 1 calc R . .
H15C H 0.5813 0.7595 0.2758 0.111 Uiso 1 1 calc R . .
C16 C 0.5196(4) 0.85201(19) 0.3946(3) 0.0519(10) Uani 1 1 d . . .
H16A H 0.4707 0.8801 0.3470 0.078 Uiso 1 1 calc R . .
H16B H 0.5948 0.8632 0.3949 0.078 Uiso 1 1 calc R . .
H16C H 0.5068 0.8643 0.4539 0.078 Uiso 1 1 calc R . .
C17 C 0.3827(3) 0.7536(3) 0.3813(4) 0.0703(15) Uani 1 1 d . . .
H17A H 0.3317 0.7826 0.3361 0.105 Uiso 1 1 calc R . .
H17B H 0.3746 0.7653 0.4422 0.105 Uiso 1 1 calc R . .
H17C H 0.3675 0.7023 0.3690 0.105 Uiso 1 1 calc R . .
C18 C 0.5844(3) 0.7082(2) 0.7632(3) 0.0550(12) Uani 1 1 d . . .
H18A H 0.6013 0.6631 0.7360 0.082 Uiso 1 1 calc R . .
H18B H 0.5611 0.6974 0.8186 0.082 Uiso 1 1 calc R . .
H18C H 0.6489 0.7388 0.7783 0.082 Uiso 1 1 calc R . .
C19 C 0.4684(3) 0.81725(17) 0.7411(2) 0.0336(8) Uani 1 1 d . . .
H19A H 0.4450 0.8054 0.7962 0.050 Uiso 1 1 calc R . .
H19B H 0.4105 0.8434 0.6986 0.050 Uiso 1 1 calc R . .
H19C H 0.5333 0.8475 0.7572 0.050 Uiso 1 1 calc R . .
C20 C 0.1833(3) 0.59377(19) 0.5505(2) 0.0397(8) Uani 1 1 d . . .
C21 C 0.1993(3) 0.6454(3) 0.4749(3) 0.0599(12) Uani 1 1 d . . .
H21A H 0.1286 0.6625 0.4397 0.090 Uiso 1 1 calc R . .
H21B H 0.2359 0.6197 0.4346 0.090 Uiso 1 1 calc R . .
H21C H 0.2434 0.6866 0.5025 0.090 Uiso 1 1 calc R . .
C22 C 0.1225(3) 0.6337(2) 0.6109(3) 0.0500(10) Uani 1 1 d . . .
H22A H 0.0499 0.6466 0.5749 0.075 Uiso 1 1 calc R . .
H22B H 0.1621 0.6776 0.6349 0.075 Uiso 1 1 calc R . .
H22C H 0.1164 0.6025 0.6614 0.075 Uiso 1 1 calc R . .
C23 C 0.1149(3) 0.5289(3) 0.5035(3) 0.0638(13) Uani 1 1 d . . .
H23A H 0.0422 0.5456 0.4724 0.096 Uiso 1 1 calc R . .
H23B H 0.1096 0.4928 0.5492 0.096 Uiso 1 1 calc R . .
H23C H 0.1497 0.5074 0.4590 0.096 Uiso 1 1 calc R . .
C24 C 0.3217(3) 0.51088(16) 0.7146(2) 0.0334(7) Uani 1 1 d . . .
C25 C 0.3108(4) 0.5572(2) 0.7951(3) 0.0483(10) Uani 1 1 d . . .
H25A H 0.3118 0.5262 0.8475 0.072 Uiso 1 1 calc R . .
H25B H 0.2425 0.5839 0.7788 0.072 Uiso 1 1 calc R . .
H25C H 0.3714 0.5913 0.8107 0.072 Uiso 1 1 calc R . .
C26 C 0.2351(4) 0.4516(2) 0.6992(3) 0.0653(14) Uani 1 1 d . . .
H26A H 0.2404 0.4252 0.7561 0.098 Uiso 1 1 calc R . .
H26B H 0.2465 0.4182 0.6524 0.098 Uiso 1 1 calc R . .
H26C H 0.1632 0.4735 0.6793 0.098 Uiso 1 1 calc R . .
C27 C 0.4337(4) 0.4756(2) 0.7411(3) 0.0646(13) Uani 1 1 d . . .
H27A H 0.4397 0.4459 0.7955 0.097 Uiso 1 1 calc R . .
H27B H 0.4895 0.5131 0.7537 0.097 Uiso 1 1 calc R . .
H27C H 0.4436 0.4452 0.6910 0.097 Uiso 1 1 calc R . .
N30 N 0.65629(19) 0.51223(12) 0.61334(17) 0.0240(5) Uani 1 1 d . . .
Si31 Si 0.63525(7) 0.44465(5) 0.53564(6) 0.0314(2) Uani 1 1 d . . .
H31A H 0.5474 0.4696 0.4618 0.038 Uiso 1 1 calc R . .
C32 C 0.7474(3) 0.4240(2) 0.4822(3) 0.0533(11) Uani 1 1 d . . .
H32A H 0.7750 0.4689 0.4624 0.080 Uiso 1 1 calc R . .
H32B H 0.7210 0.3925 0.4296 0.080 Uiso 1 1 calc R . .
H32C H 0.8058 0.3996 0.5264 0.080 Uiso 1 1 calc R . .
C33 C 0.5875(4) 0.3573(2) 0.5720(3) 0.0635(13) Uani 1 1 d . . .
H33A H 0.5280 0.3661 0.6008 0.095 Uiso 1 1 calc R . .
H33B H 0.6473 0.3336 0.6155 0.095 Uiso 1 1 calc R . .
H33C H 0.5623 0.3262 0.5188 0.095 Uiso 1 1 calc R . .
Si34 Si 0.76015(7) 0.51889(5) 0.70756(6) 0.0307(2) Uani 1 1 d . . .
H34A H 0.7498 0.5875 0.7502 0.037 Uiso 1 1 calc R . .
C35 C 0.8977(3) 0.5164(2) 0.6834(3) 0.0444(9) Uani 1 1 d . . .
H35A H 0.9020 0.5537 0.6387 0.067 Uiso 1 1 calc R . .
H35D H 0.9095 0.4689 0.6591 0.067 Uiso 1 1 calc R . .
H35B H 0.9532 0.5253 0.7397 0.067 Uiso 1 1 calc R . .
C36 C 0.7600(3) 0.4471(2) 0.7929(3) 0.0545(11) Uani 1 1 d . . .
H36D H 0.6894 0.4460 0.8077 0.082 Uiso 1 1 calc R . .
H36A H 0.8167 0.4570 0.8481 0.082 Uiso 1 1 calc R . .
H36B H 0.7737 0.4003 0.7679 0.082 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Y 0.02158(12) 0.01800(11) 0.02464(13) -0.00117(15) 0.00847(9) 0.00243(15)
O1 0.0385(13) 0.0258(11) 0.0256(11) -0.0074(9) 0.0135(10) -0.0048(10)
P2 0.0260(4) 0.0212(4) 0.0257(4) 0.0006(3) 0.0101(3) 0.0004(3)
N3 0.0297(13) 0.0200(11) 0.0315(14) -0.0005(11) 0.0192(12) 0.0016(10)
C4 0.059(2) 0.0203(15) 0.054(2) -0.0062(16) 0.038(2) -0.0033(16)
C5 0.0217(15) 0.0218(15) 0.0291(16) -0.0069(13) 0.0091(12) 0.0013(13)
C6 0.0291(16) 0.0229(15) 0.0449(19) -0.0089(15) 0.0207(15) 0.0002(14)
N7 0.0242(13) 0.0193(12) 0.0294(14) -0.0032(11) 0.0125(11) 0.0009(11)
P8 0.0224(4) 0.0220(4) 0.0300(4) -0.0022(3) 0.0096(3) -0.0011(3)
O9 0.0291(12) 0.0287(11) 0.0325(12) -0.0072(10) 0.0130(9) -0.0041(10)
C10 0.0294(16) 0.0310(17) 0.0433(19) 0.0005(16) 0.0195(15) -0.0013(15)
C11 0.0265(18) 0.049(2) 0.082(3) 0.012(2) 0.0171(19) 0.0072(18)
C12 0.063(3) 0.048(2) 0.073(3) 0.003(2) 0.052(2) 0.000(2)
C13 0.034(2) 0.048(2) 0.063(3) -0.010(2) 0.0143(18) -0.0104(18)
C14 0.043(2) 0.0336(19) 0.045(2) 0.0154(17) 0.0040(17) 0.0011(17)
C15 0.108(4) 0.062(3) 0.039(2) 0.017(2) -0.008(2) -0.018(3)
C16 0.055(3) 0.0332(19) 0.066(3) 0.019(2) 0.010(2) 0.0019(19)
C17 0.034(2) 0.061(3) 0.099(4) 0.034(3) -0.016(2) -0.001(2)
C18 0.045(2) 0.061(3) 0.046(2) -0.025(2) -0.0123(18) 0.019(2)
C19 0.0426(19) 0.0276(16) 0.0345(18) -0.0101(15) 0.0169(15) 0.0000(15)
C20 0.0225(16) 0.050(2) 0.044(2) -0.0008(19) 0.0040(14) -0.0030(16)
C21 0.038(2) 0.081(3) 0.056(3) 0.024(2) 0.0028(19) 0.007(2)
C22 0.0265(18) 0.056(2) 0.070(3) 0.007(2) 0.0170(18) 0.0089(18)
C23 0.038(2) 0.077(3) 0.068(3) -0.016(3) -0.002(2) -0.014(2)
C24 0.0409(19) 0.0236(15) 0.0413(19) 0.0020(15) 0.0209(15) 0.0007(15)
C25 0.063(3) 0.043(2) 0.044(2) 0.0050(19) 0.022(2) 0.005(2)
C26 0.093(4) 0.040(2) 0.070(3) 0.000(2) 0.033(3) -0.029(2)
C27 0.076(3) 0.074(3) 0.051(2) 0.036(2) 0.030(2) 0.042(3)
N30 0.0234(13) 0.0197(12) 0.0314(14) -0.0003(11) 0.0115(11) 0.0025(11)
Si31 0.0330(5) 0.0247(4) 0.0370(5) -0.0046(4) 0.0094(4) 0.0061(4)
C32 0.059(3) 0.058(3) 0.047(2) -0.010(2) 0.023(2) 0.019(2)
C33 0.076(3) 0.030(2) 0.093(4) -0.010(2) 0.035(3) -0.011(2)
Si34 0.0281(4) 0.0275(5) 0.0350(5) -0.0014(4) 0.0053(4) 0.0082(4)
C35 0.0312(19) 0.039(2) 0.062(2) 0.0040(19) 0.0091(17) 0.0021(17)
C36 0.051(2) 0.072(3) 0.043(2) 0.013(2) 0.0162(19) 0.027(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y N30 2.262(2) . ?
Y O1 2.266(2) . ?
Y O9 2.282(2) . ?
Y N3 2.326(2) . ?
Y N7 2.331(2) . ?
O1 P2 1.540(2) . ?
P2 N3 1.599(2) . ?
P2 C14 1.837(4) . ?
P2 C10 1.861(3) . ?
N3 C4 1.455(4) . ?
C4 C5 1.519(4) . ?
C5 C18 1.519(5) . ?
C5 C6 1.520(4) . ?
C5 C19 1.540(4) . ?
C6 N7 1.461(4) . ?
N7 P8 1.595(3) . ?
P8 O9 1.541(2) . ?
P8 C20 1.842(3) . ?
P8 C24 1.854(3) . ?
C10 C12 1.520(5) . ?
C10 C13 1.524(5) . ?
C10 C11 1.526(5) . ?
C14 C15 1.520(6) . ?
C14 C17 1.532(6) . ?
C14 C16 1.553(5) . ?
C20 C22 1.531(5) . ?
C20 C21 1.547(5) . ?
C20 C23 1.553(5) . ?
C24 C25 1.529(5) . ?
C24 C27 1.532(5) . ?
C24 C26 1.535(5) . ?
N30 Si34 1.697(3) . ?
N30 Si31 1.697(3) . ?
Si31 C32 1.852(4) . ?
Si31 C33 1.862(4) . ?
Si34 C36 1.859(4) . ?
Si34 C35 1.880(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N30 Y O1 103.73(8) . . ?
N30 Y O9 103.67(8) . . ?
O1 Y O9 125.90(8) . . ?
N30 Y N3 117.38(9) . . ?
O1 Y N3 64.36(8) . . ?
O9 Y N3 134.23(8) . . ?
N30 Y N7 120.55(9) . . ?
O1 Y N7 131.44(8) . . ?
O9 Y N7 64.14(8) . . ?
N3 Y N7 77.52(8) . . ?
P2 O1 Y 98.65(10) . . ?
O1 P2 N3 102.40(12) . . ?
O1 P2 C14 107.37(15) . . ?
N3 P2 C14 114.56(16) . . ?
O1 P2 C10 108.91(14) . . ?
N3 P2 C10 110.51(14) . . ?
C14 P2 C10 112.42(16) . . ?
O1 P2 Y 49.99(8) . . ?
N3 P2 Y 52.44(9) . . ?
C14 P2 Y 126.20(12) . . ?
C10 P2 Y 120.95(11) . . ?
C4 N3 P2 129.4(2) . . ?
C4 N3 Y 133.69(18) . . ?
P2 N3 Y 94.54(11) . . ?
N3 C4 C5 115.3(2) . . ?
C4 C5 C18 111.5(3) . . ?
C4 C5 C6 112.3(3) . . ?
C18 C5 C6 110.7(3) . . ?
C4 C5 C19 106.6(2) . . ?
C18 C5 C19 108.3(3) . . ?
C6 C5 C19 107.2(2) . . ?
N7 C6 C5 114.4(2) . . ?
C6 N7 P8 130.2(2) . . ?
C6 N7 Y 132.30(18) . . ?
P8 N7 Y 94.77(11) . . ?
O9 P8 N7 102.71(12) . . ?
O9 P8 C20 107.37(15) . . ?
N7 P8 C20 113.50(15) . . ?
O9 P8 C24 108.68(13) . . ?
N7 P8 C24 110.81(14) . . ?
C20 P8 C24 113.09(16) . . ?
O9 P8 Y 50.35(8) . . ?
N7 P8 Y 52.40(8) . . ?
C20 P8 Y 125.65(12) . . ?
C24 P8 Y 120.90(11) . . ?
P8 O9 Y 98.31(10) . . ?
C12 C10 C13 109.7(3) . . ?
C12 C10 C11 108.8(3) . . ?
C13 C10 C11 108.7(3) . . ?
C12 C10 P2 114.1(3) . . ?
C13 C10 P2 110.3(2) . . ?
C11 C10 P2 105.0(2) . . ?
C15 C14 C17 107.6(4) . . ?
C15 C14 C16 110.0(3) . . ?
C17 C14 C16 108.3(3) . . ?
C15 C14 P2 112.0(3) . . ?
C17 C14 P2 105.8(3) . . ?
C16 C14 P2 112.9(3) . . ?
C22 C20 C21 108.9(3) . . ?
C22 C20 C23 109.9(3) . . ?
C21 C20 C23 107.5(3) . . ?
C22 C20 P8 112.9(3) . . ?
C21 C20 P8 105.7(2) . . ?
C23 C20 P8 111.7(3) . . ?
C25 C24 C27 107.1(3) . . ?
C25 C24 C26 108.7(3) . . ?
C27 C24 C26 108.9(3) . . ?
C25 C24 P8 112.2(2) . . ?
C27 C24 P8 105.6(2) . . ?
C26 C24 P8 114.1(3) . . ?
Si34 N30 Si31 126.60(15) . . ?
Si34 N30 Y 132.25(13) . . ?
Si31 N30 Y 101.05(12) . . ?
N30 Si31 C32 116.84(17) . . ?
N30 Si31 C33 116.35(18) . . ?
C32 Si31 C33 107.12(19) . . ?
N30 Si31 Y 46.18(9) . . ?
C32 Si31 Y 130.70(14) . . ?
C33 Si31 Y 121.86(14) . . ?
N30 Si34 C36 113.59(18) . . ?
N30 Si34 C35 113.89(16) . . ?
C36 Si34 C35 106.31(18) . . ?

_diffrn_measured_fraction_theta_max 0.911
_diffrn_reflns_theta_full        30.50
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         1.069
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.072

#===END

data_Compound_2
_database_code_depnum_ccdc_archive 'CCDC 720128'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H106 N4 O6 P4 Y2'
_chemical_formula_sum            'C48 H106 N4 O6 P4 Y2'
_chemical_formula_weight         1137.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Y Y -0.2670 2.0244 '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

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

_cell_length_a                   10.6592(3)
_cell_length_b                   12.4077(3)
_cell_length_c                   13.0174(4)
_cell_angle_alpha                71.981(3)
_cell_angle_beta                 89.831(3)
_cell_angle_gamma                69.204(3)
_cell_volume                     1519.43(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    14937
_cell_measurement_theta_min      3.5911
_cell_measurement_theta_max      71.2212

_exptl_crystal_description       plates
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.243
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             608
_exptl_absorpt_coefficient_mu    3.884
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.500
_exptl_absorpt_correction_T_max  0.833
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.33.31 (release 08-01-2009 CrysAlis171 .NET)
(compiled Jan 8 2009,16:24:04)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur PX Ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 8.2556
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25252
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_sigmaI/netI    0.0234
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.60
_diffrn_reflns_theta_max         71.32
_reflns_number_total             5825
_reflns_number_gt                5175
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_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 F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0777P)^2^+0.3244P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5825
_refine_ls_number_parameters     315
_refine_ls_number_restraints     60
_refine_ls_R_factor_all          0.0434
_refine_ls_R_factor_gt           0.0366
_refine_ls_wR_factor_ref         0.1061
_refine_ls_wR_factor_gt          0.1024
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_restrained_S_all      1.080
_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
Y Y 0.43746(2) 0.614577(18) 0.348097(16) 0.02385(10) Uani 1 1 d . . .
O1 O 0.48173(18) 0.40720(16) 0.47484(14) 0.0261(4) Uani 1 1 d . . .
P2 P 0.41670(7) 0.36420(6) 0.39657(5) 0.02514(15) Uani 1 1 d . . .
N3 N 0.3516(2) 0.4870(2) 0.29528(18) 0.0281(5) Uani 1 1 d . . .
C4 C 0.2502(3) 0.5096(3) 0.2065(2) 0.0329(6) Uani 1 1 d . . .
H4A H 0.1613 0.5232 0.2345 0.039 Uiso 1 1 calc R . .
H4B H 0.2747 0.4355 0.1851 0.039 Uiso 1 1 calc R . .
C5 C 0.2358(3) 0.6194(3) 0.1046(2) 0.0329(6) Uani 1 1 d . . .
C6 C 0.1732(3) 0.7392(3) 0.1281(2) 0.0370(6) Uani 1 1 d . . .
H6A H 0.1579 0.8080 0.0597 0.044 Uiso 1 1 calc R . .
H6B H 0.0841 0.7454 0.1536 0.044 Uiso 1 1 calc R . .
N7 N 0.2563(2) 0.7514(2) 0.20964(18) 0.0311(5) Uani 1 1 d . . .
P8 P 0.22587(7) 0.86403(6) 0.25329(5) 0.02851(16) Uani 1 1 d . A .
O9 O 0.33206(19) 0.81147(17) 0.35293(15) 0.0312(4) Uani 1 1 d . . .
C10 C 0.5534(3) 0.2441(2) 0.3588(2) 0.0324(6) Uani 1 1 d . . .
C11 C 0.6750(3) 0.2829(3) 0.3488(3) 0.0445(7) Uani 1 1 d . . .
H11A H 0.7504 0.2226 0.3293 0.067 Uiso 1 1 calc R . .
H11B H 0.7017 0.2882 0.4185 0.067 Uiso 1 1 calc R . .
H11C H 0.6507 0.3629 0.2923 0.067 Uiso 1 1 calc R . .
C12 C 0.5975(3) 0.1149(2) 0.4416(3) 0.0384(6) Uani 1 1 d . . .
H12A H 0.6690 0.0583 0.4152 0.058 Uiso 1 1 calc R . .
H12B H 0.5200 0.0893 0.4509 0.058 Uiso 1 1 calc R . .
H12C H 0.6316 0.1145 0.5115 0.058 Uiso 1 1 calc R . .
C13 C 0.5096(4) 0.2413(3) 0.2472(3) 0.0445(7) Uani 1 1 d . . .
H13A H 0.5815 0.1777 0.2282 0.067 Uiso 1 1 calc R . .
H13B H 0.4925 0.3208 0.1918 0.067 Uiso 1 1 calc R . .
H13C H 0.4268 0.2235 0.2507 0.067 Uiso 1 1 calc R . .
C14 C 0.2884(3) 0.3085(2) 0.4659(2) 0.0309(6) Uani 1 1 d . . .
C15 C 0.3440(3) 0.2168(3) 0.5810(2) 0.0353(6) Uani 1 1 d . . .
H15A H 0.2727 0.1902 0.6141 0.053 Uiso 1 1 calc R . .
H15B H 0.3743 0.2559 0.6255 0.053 Uiso 1 1 calc R . .
H15C H 0.4203 0.1459 0.5768 0.053 Uiso 1 1 calc R . .
C16 C 0.2304(3) 0.2505(3) 0.3985(3) 0.0399(7) Uani 1 1 d . . .
H16A H 0.1637 0.2212 0.4374 0.060 Uiso 1 1 calc R . .
H16B H 0.3037 0.1817 0.3876 0.060 Uiso 1 1 calc R . .
H16C H 0.1868 0.3116 0.3277 0.060 Uiso 1 1 calc R . .
C17 C 0.1753(3) 0.4220(3) 0.4765(3) 0.0378(6) Uani 1 1 d . . .
H17A H 0.1043 0.3981 0.5133 0.057 Uiso 1 1 calc R . .
H17B H 0.1370 0.4814 0.4038 0.057 Uiso 1 1 calc R . .
H17C H 0.2126 0.4590 0.5189 0.057 Uiso 1 1 calc R . .
C18 C 0.3689(4) 0.6068(3) 0.0599(3) 0.0459(8) Uani 1 1 d . . .
H18A H 0.4332 0.6063 0.1138 0.069 Uiso 1 1 calc R . .
H18B H 0.3555 0.6756 -0.0069 0.069 Uiso 1 1 calc R . .
H18C H 0.4047 0.5302 0.0436 0.069 Uiso 1 1 calc R . .
C19 C 0.1339(4) 0.6205(3) 0.0201(3) 0.0446(7) Uani 1 1 d . . .
H19A H 0.1210 0.6888 -0.0470 0.067 Uiso 1 1 calc R . .
H19B H 0.0472 0.6297 0.0492 0.067 Uiso 1 1 calc R . .
H19C H 0.1687 0.5435 0.0043 0.067 Uiso 1 1 calc R . .
C20 C 0.0575(3) 0.9091(3) 0.3021(3) 0.0467(8) Uani 1 1 d D . .
C21 C 0.0468(4) 0.7846(5) 0.3683(4) 0.0653(19) Uani 0.894(14) 1 d PD A 1
H21A H -0.0406 0.7997 0.3970 0.098 Uiso 0.894(14) 1 calc PR A 1
H21B H 0.1199 0.7404 0.4288 0.098 Uiso 0.894(14) 1 calc PR A 1
H21C H 0.0545 0.7355 0.3206 0.098 Uiso 0.894(14) 1 calc PR A 1
C22 C -0.0600(5) 0.9769(7) 0.2108(5) 0.0521(13) Uani 0.894(14) 1 d PD A 1
H22A H -0.1455 0.9973 0.2422 0.078 Uiso 0.894(14) 1 calc PR A 1
H22B H -0.0590 0.9249 0.1672 0.078 Uiso 0.894(14) 1 calc PR A 1
H22C H -0.0509 1.0521 0.1643 0.078 Uiso 0.894(14) 1 calc PR A 1
C23 C 0.0473(5) 0.9827(7) 0.3781(5) 0.076(2) Uani 0.894(14) 1 d PD A 1
H23A H -0.0433 1.0048 0.4013 0.114 Uiso 0.894(14) 1 calc PR A 1
H23B H 0.0638 1.0571 0.3400 0.114 Uiso 0.894(14) 1 calc PR A 1
H23C H 0.1148 0.9336 0.4421 0.114 Uiso 0.894(14) 1 calc PR A 1
C21A C 0.049(3) 0.822(3) 0.4121(18) 0.041(9) Uiso 0.106(14) 1 d PD A 2
H21D H -0.0430 0.8524 0.4323 0.061 Uiso 0.106(14) 1 calc PR A 2
H21E H 0.1138 0.8178 0.4676 0.061 Uiso 0.106(14) 1 calc PR A 2
H21F H 0.0690 0.7406 0.4070 0.061 Uiso 0.106(14) 1 calc PR A 2
C22A C -0.073(4) 0.949(4) 0.226(3) 0.043(14) Uiso 0.106(14) 1 d PD A 2
H22D H -0.1514 0.9672 0.2660 0.064 Uiso 0.106(14) 1 calc PR A 2
H22E H -0.0692 0.8835 0.1976 0.064 Uiso 0.106(14) 1 calc PR A 2
H22F H -0.0816 1.0226 0.1647 0.064 Uiso 0.106(14) 1 calc PR A 2
C23A C 0.048(5) 1.030(2) 0.327(4) 0.068(14) Uiso 0.106(14) 1 d PD A 2
H23D H -0.0381 1.0625 0.3556 0.102 Uiso 0.106(14) 1 calc PR A 2
H23E H 0.0517 1.0920 0.2599 0.102 Uiso 0.106(14) 1 calc PR A 2
H23F H 0.1230 1.0111 0.3811 0.102 Uiso 0.106(14) 1 calc PR A 2
C24 C 0.2559(3) 0.9951(3) 0.1558(2) 0.0416(7) Uani 1 1 d D . .
C25 C 0.1850(6) 1.0305(4) 0.0429(3) 0.0537(13) Uani 0.847(8) 1 d PD A 1
H25A H 0.2027 1.1000 -0.0061 0.081 Uiso 0.847(8) 1 calc PR A 1
H25B H 0.0875 1.0533 0.0459 0.081 Uiso 0.847(8) 1 calc PR A 1
H25C H 0.2191 0.9612 0.0158 0.081 Uiso 0.847(8) 1 calc PR A 1
C26 C 0.2083(7) 1.1098(4) 0.1926(4) 0.0678(17) Uani 0.847(8) 1 d PD A 1
H26A H 0.2263 1.1764 0.1389 0.102 Uiso 0.847(8) 1 calc PR A 1
H26B H 0.2575 1.0902 0.2635 0.102 Uiso 0.847(8) 1 calc PR A 1
H26C H 0.1111 1.1352 0.1984 0.102 Uiso 0.847(8) 1 calc PR A 1
C27 C 0.4072(5) 0.9556(5) 0.1547(4) 0.0682(17) Uani 0.847(8) 1 d PD A 1
H27A H 0.4282 1.0223 0.1044 0.102 Uiso 0.847(8) 1 calc PR A 1
H27B H 0.4407 0.8838 0.1311 0.102 Uiso 0.847(8) 1 calc PR A 1
H27C H 0.4507 0.9352 0.2281 0.102 Uiso 0.847(8) 1 calc PR A 1
C25A C 0.1413(18) 1.076(2) 0.0637(17) 0.051(7) Uiso 0.153(8) 1 d PD A 2
H25D H 0.1644 1.1430 0.0165 0.077 Uiso 0.153(8) 1 calc PR A 2
H25E H 0.0578 1.1093 0.0943 0.077 Uiso 0.153(8) 1 calc PR A 2
H25F H 0.1280 1.0272 0.0211 0.077 Uiso 0.153(8) 1 calc PR A 2
C26A C 0.307(2) 1.0696(19) 0.2024(16) 0.045(6) Uiso 0.153(8) 1 d PD A 2
H26D H 0.3242 1.1324 0.1432 0.067 Uiso 0.153(8) 1 calc PR A 2
H26E H 0.3915 1.0166 0.2505 0.067 Uiso 0.153(8) 1 calc PR A 2
H26F H 0.2397 1.1088 0.2440 0.067 Uiso 0.153(8) 1 calc PR A 2
C27A C 0.3753(17) 0.9251(17) 0.0999(17) 0.045(6) Uiso 0.153(8) 1 d PD A 2
H27D H 0.4051 0.9841 0.0471 0.067 Uiso 0.153(8) 1 calc PR A 2
H27E H 0.3438 0.8804 0.0623 0.067 Uiso 0.153(8) 1 calc PR A 2
H27F H 0.4511 0.8674 0.1555 0.067 Uiso 0.153(8) 1 calc PR A 2
O30 O 0.6096(2) 0.60000(19) 0.27284(16) 0.0351(4) Uani 1 1 d . . .
C31 C 0.7066(4) 0.5760(4) 0.2015(3) 0.0566(9) Uani 1 1 d . . .
H31A H 0.6864 0.5191 0.1700 0.068 Uiso 1 1 calc R . .
C32 C 0.8463(4) 0.5075(4) 0.2592(3) 0.0596(10) Uani 1 1 d . . .
H32A H 0.8478 0.4366 0.3200 0.089 Uiso 1 1 calc R . .
H32B H 0.8753 0.5610 0.2870 0.089 Uiso 1 1 calc R . .
H32C H 0.9079 0.4799 0.2085 0.089 Uiso 1 1 calc R . .
C33 C 0.6916(5) 0.6865(4) 0.1068(4) 0.0737(13) Uani 1 1 d . . .
H33A H 0.5975 0.7257 0.0730 0.110 Uiso 1 1 calc R . .
H33B H 0.7508 0.6624 0.0536 0.110 Uiso 1 1 calc R . .
H33C H 0.7165 0.7438 0.1317 0.110 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Y 0.02362(14) 0.02151(13) 0.02253(14) -0.00256(9) 0.00043(8) -0.00793(9)
O1 0.0280(9) 0.0238(9) 0.0251(9) -0.0042(7) -0.0002(7) -0.0113(7)
P2 0.0265(3) 0.0215(3) 0.0259(3) -0.0049(2) 0.0004(2) -0.0095(3)
N3 0.0282(11) 0.0250(11) 0.0263(11) -0.0037(9) -0.0042(9) -0.0085(9)
C4 0.0334(14) 0.0313(14) 0.0306(14) -0.0060(11) -0.0048(11) -0.0118(11)
C5 0.0384(15) 0.0307(14) 0.0255(13) -0.0058(11) -0.0044(11) -0.0109(12)
C6 0.0362(15) 0.0316(14) 0.0349(15) -0.0076(12) -0.0094(12) -0.0057(12)
N7 0.0300(12) 0.0239(11) 0.0313(12) -0.0041(9) -0.0073(9) -0.0047(9)
P8 0.0298(3) 0.0242(3) 0.0243(3) -0.0041(3) -0.0018(3) -0.0050(3)
O9 0.0340(10) 0.0250(9) 0.0263(9) -0.0053(7) -0.0045(8) -0.0039(8)
C10 0.0329(14) 0.0253(13) 0.0358(15) -0.0089(11) 0.0042(11) -0.0082(11)
C11 0.0361(16) 0.0336(15) 0.063(2) -0.0172(15) 0.0153(14) -0.0103(13)
C12 0.0421(16) 0.0240(13) 0.0427(16) -0.0088(12) 0.0023(13) -0.0071(12)
C13 0.0512(19) 0.0395(17) 0.0379(16) -0.0178(14) 0.0055(14) -0.0068(14)
C14 0.0301(14) 0.0295(13) 0.0349(14) -0.0080(11) 0.0032(11) -0.0154(11)
C15 0.0390(16) 0.0344(14) 0.0345(15) -0.0059(12) 0.0043(12) -0.0206(13)
C16 0.0414(17) 0.0424(16) 0.0441(17) -0.0135(13) 0.0024(13) -0.0258(14)
C17 0.0306(14) 0.0380(15) 0.0431(16) -0.0113(13) 0.0076(12) -0.0127(12)
C18 0.0506(19) 0.055(2) 0.0305(15) -0.0124(14) 0.0097(13) -0.0195(16)
C19 0.0527(19) 0.0411(17) 0.0329(15) -0.0100(13) -0.0109(13) -0.0110(15)
C20 0.0332(16) 0.058(2) 0.0335(16) -0.0126(15) 0.0007(12) -0.0021(14)
C21 0.038(2) 0.087(4) 0.050(3) -0.001(2) 0.0154(19) -0.018(2)
C22 0.035(2) 0.063(3) 0.043(2) -0.019(2) -0.0045(19) 0.000(2)
C23 0.044(2) 0.116(5) 0.052(3) -0.054(4) -0.003(2) 0.010(3)
C24 0.0525(19) 0.0310(15) 0.0329(15) 0.0007(12) -0.0086(13) -0.0155(14)
C25 0.081(3) 0.044(3) 0.031(2) 0.0059(18) -0.010(2) -0.032(3)
C26 0.105(5) 0.038(2) 0.060(3) -0.015(2) -0.010(3) -0.026(3)
C27 0.064(3) 0.061(3) 0.060(3) 0.016(2) -0.001(2) -0.032(2)
O30 0.0315(10) 0.0384(11) 0.0352(10) -0.0100(8) 0.0102(8) -0.0147(9)
C31 0.0421(19) 0.063(2) 0.049(2) -0.0067(17) 0.0169(16) -0.0120(17)
C32 0.0364(18) 0.083(3) 0.056(2) -0.023(2) 0.0107(16) -0.0194(19)
C33 0.068(3) 0.071(3) 0.066(3) -0.004(2) 0.037(2) -0.023(2)

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Y O30 2.0551(19) . ?
Y O9 2.3196(18) . ?
Y N3 2.350(2) . ?
Y O1 2.3640(17) 2_666 ?
Y N7 2.379(2) . ?
Y O1 2.4661(17) . ?
O1 P2 1.5513(18) . ?
O1 Y 2.3640(17) 2_666 ?
P2 N3 1.598(2) . ?
P2 C14 1.854(3) . ?
P2 C10 1.869(3) . ?
N3 C4 1.474(3) . ?
C4 C5 1.541(4) . ?
C5 C18 1.507(4) . ?
C5 C6 1.525(4) . ?
C5 C19 1.542(4) . ?
C6 N7 1.460(3) . ?
N7 P8 1.596(2) . ?
P8 O9 1.5330(19) . ?
P8 C20 1.854(3) . ?
P8 C24 1.856(3) . ?
C10 C11 1.527(4) . ?
C10 C12 1.533(4) . ?
C10 C13 1.541(4) . ?
C14 C15 1.537(4) . ?
C14 C17 1.539(4) . ?
C14 C16 1.544(4) . ?
C20 C23 1.522(5) . ?
C20 C22 1.527(5) . ?
C20 C21A 1.530(14) . ?
C20 C22A 1.544(15) . ?
C20 C21 1.563(6) . ?
C20 C23A 1.606(14) . ?
C24 C26A 1.493(12) . ?
C24 C27 1.512(6) . ?
C24 C25 1.515(5) . ?
C24 C25A 1.527(12) . ?
C24 C26 1.556(5) . ?
C24 C27A 1.584(12) . ?
O30 C31 1.402(4) . ?
C31 C32 1.489(5) . ?
C31 C33 1.491(5) . ?

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
O30 Y O9 110.14(8) . . ?
O30 Y N3 104.07(8) . . ?
O9 Y N3 131.25(7) . . ?
O30 Y O1 100.64(7) . 2_666 ?
O9 Y O1 78.42(6) . 2_666 ?
N3 Y O1 128.00(7) . 2_666 ?
O30 Y N7 105.09(8) . . ?
O9 Y N7 62.72(7) . . ?
N3 Y N7 75.70(8) . . ?
O1 Y N7 138.74(7) 2_666 . ?
O30 Y O1 104.83(7) . . ?
O9 Y O1 135.58(6) . . ?
N3 Y O1 60.97(7) . . ?
O1 Y O1 68.81(7) 2_666 . ?
N7 Y O1 131.88(7) . . ?
P2 O1 Y 150.78(10) . 2_666 ?
P2 O1 Y 96.64(8) . . ?
Y O1 Y 111.19(7) 2_666 . ?
O1 P2 N3 101.88(10) . . ?
O1 P2 C14 108.16(11) . . ?
N3 P2 C14 112.91(12) . . ?
O1 P2 C10 108.59(12) . . ?
N3 P2 C10 111.73(12) . . ?
C14 P2 C10 112.84(13) . . ?
O1 P2 Y 53.14(6) . . ?
N3 P2 Y 49.12(8) . . ?
C14 P2 Y 129.03(9) . . ?
C10 P2 Y 118.06(9) . . ?
C4 N3 P2 126.30(18) . . ?
C4 N3 Y 133.09(17) . . ?
P2 N3 Y 99.95(10) . . ?
N3 C4 C5 114.6(2) . . ?
C18 C5 C6 111.8(3) . . ?
C18 C5 C4 111.5(2) . . ?
C6 C5 C4 110.9(2) . . ?
C18 C5 C19 109.8(3) . . ?
C6 C5 C19 106.6(2) . . ?
C4 C5 C19 106.0(2) . . ?
N7 C6 C5 113.6(2) . . ?
C6 N7 P8 127.97(19) . . ?
C6 N7 Y 135.37(17) . . ?
P8 N7 Y 95.13(10) . . ?
O9 P8 N7 102.79(11) . . ?
O9 P8 C20 107.21(13) . . ?
N7 P8 C20 112.61(15) . . ?
O9 P8 C24 107.58(13) . . ?
N7 P8 C24 113.00(14) . . ?
C20 P8 C24 112.85(16) . . ?
O9 P8 Y 50.15(7) . . ?
N7 P8 Y 52.64(8) . . ?
C20 P8 Y 122.51(11) . . ?
C24 P8 Y 124.05(11) . . ?
P8 O9 Y 99.35(9) . . ?
C11 C10 C12 108.2(2) . . ?
C11 C10 C13 108.6(3) . . ?
C12 C10 C13 108.9(2) . . ?
C11 C10 P2 105.88(19) . . ?
C12 C10 P2 115.1(2) . . ?
C13 C10 P2 110.0(2) . . ?
C15 C14 C17 107.9(2) . . ?
C15 C14 C16 109.5(2) . . ?
C17 C14 C16 109.7(2) . . ?
C15 C14 P2 112.58(19) . . ?
C17 C14 P2 105.68(19) . . ?
C16 C14 P2 111.3(2) . . ?
C23 C20 C22 109.9(4) . . ?
C23 C20 C21 108.4(4) . . ?
C22 C20 C21 108.1(4) . . ?
C21A C20 C22A 109.0(13) . . ?
C21A C20 C23A 104.1(11) . . ?
C22A C20 C23A 104.1(13) . . ?
C23 C20 P8 112.4(3) . . ?
C22 C20 P8 113.8(3) . . ?
C21A C20 P8 114.5(12) . . ?
C22A C20 P8 121(2) . . ?
C21 C20 P8 103.8(2) . . ?
C23A C20 P8 101.8(17) . . ?
C27 C24 C25 110.9(4) . . ?
C27 C24 C26 107.2(4) . . ?
C25 C24 C26 108.2(3) . . ?
C26A C24 C25A 111.5(10) . . ?
C26A C24 C27A 106.4(9) . . ?
C25A C24 C27A 105.0(9) . . ?
C26A C24 P8 117.3(9) . . ?
C27 C24 P8 106.4(2) . . ?
C25 C24 P8 111.7(2) . . ?
C25A C24 P8 114.5(10) . . ?
C26 C24 P8 112.4(3) . . ?
C27A C24 P8 100.3(8) . . ?
C31 O30 Y 161.6(2) . . ?
O30 C31 C32 112.5(3) . . ?
O30 C31 C33 112.7(3) . . ?
C32 C31 C33 114.4(4) . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        71.32
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.122
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.093

#===END