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


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Stephen Liddle'
_publ_contact_author_address     
;
School of Chemistry
University of Nottingham
University Park
Nottingham
Nottinghamshire
NG7 2RD
UNITED KINGDOM
;

_publ_contact_author_email       STEPHEN.LIDDLE@NOTTINGHAM.AC.UK

_publ_section_title              
;
Synthesis and Structural Characterisation of an
Yttrium-Alkyl-Alkylidene
;
loop_
_publ_author_name
'Stephen Liddle'
'Polly Arnold'
J.Green
'Jonathan McMaster'
# Attachment 'YNPCPN.CIF'

# Attachment 'YNPCPN.CIF'

data_ynpcpn
_database_code_depnum_ccdc_archive 'CCDC 667656'

_refine_special_details          
;
Coordinated THF molecule is positionally disordered over two positions
in the ratio 52:48. Modelling required the use of restraints and
constraints (DFIX, SIMU, DELU, EADP, EXYZ) to achieve a satisfactory
model.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H57 N2 O P2 Si3 Y'
_chemical_formula_sum            'C39 H57 N2 O P2 Si3 Y'
_chemical_formula_weight         804.99

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           Orthorhombic
_symmetry_space_group_name_H-M   P2(1)2(1)2

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

_cell_length_a                   18.7425(11)
_cell_length_b                   22.3897(13)
_cell_length_c                   10.4415(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     4381.7(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    10806
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      23.79

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1696
_exptl_absorpt_coefficient_mu    1.516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.51
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            42305
_diffrn_reflns_av_R_equivalents  0.0557
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.82
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7712
_reflns_number_gt                6464
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36a (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'

_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^)+(0.0408P)^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, Me from difmap'
_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   -0.013(4)
_refine_ls_number_reflns         7712
_refine_ls_number_parameters     452
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0751
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      1.009
_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
Y1 Y 0.659981(17) 0.261080(14) 0.35284(3) 0.02392(9) Uani 1 1 d . . .
C1 C 0.70590(15) 0.23677(14) 0.1441(3) 0.0228(7) Uani 1 1 d . A .
P1 P 0.77063(4) 0.28744(4) 0.16278(9) 0.0236(2) Uani 1 1 d . . .
C2 C 0.76702(19) 0.34339(14) 0.0356(3) 0.0252(8) Uani 1 1 d . A .
C3 C 0.7001(2) 0.35998(16) -0.0074(4) 0.0349(9) Uani 1 1 d . . .
H3 H 0.6592 0.3397 0.0241 0.042 Uiso 1 1 calc R A .
C4 C 0.6916(2) 0.40582(16) -0.0960(4) 0.0408(10) Uani 1 1 d . A .
H4 H 0.6454 0.4170 -0.1243 0.049 Uiso 1 1 calc R . .
C5 C 0.7509(2) 0.43465(15) -0.1422(4) 0.0391(9) Uani 1 1 d . . .
H5 H 0.7455 0.4662 -0.2021 0.047 Uiso 1 1 calc R A .
C6 C 0.8180(2) 0.41826(16) -0.1025(4) 0.0393(10) Uani 1 1 d . A .
H6 H 0.8588 0.4377 -0.1369 0.047 Uiso 1 1 calc R . .
C7 C 0.8261(2) 0.37350(15) -0.0124(3) 0.0313(9) Uani 1 1 d . . .
H7 H 0.8725 0.3632 0.0170 0.038 Uiso 1 1 calc R A .
C8 C 0.86060(16) 0.25651(14) 0.1539(3) 0.0272(7) Uani 1 1 d . A .
C9 C 0.89145(19) 0.24183(17) 0.0360(3) 0.0327(9) Uani 1 1 d . . .
H9 H 0.8674 0.2517 -0.0412 0.039 Uiso 1 1 calc R A .
C10 C 0.9567(2) 0.21305(17) 0.0312(4) 0.0396(10) Uani 1 1 d . A .
H10 H 0.9775 0.2041 -0.0495 0.048 Uiso 1 1 calc R . .
C11 C 0.9918(2) 0.19732(16) 0.1416(4) 0.0427(10) Uani 1 1 d . . .
H11 H 1.0364 0.1773 0.1375 0.051 Uiso 1 1 calc R A .
C12 C 0.9612(2) 0.21103(19) 0.2595(4) 0.0432(11) Uani 1 1 d . A .
H12 H 0.9845 0.1997 0.3366 0.052 Uiso 1 1 calc R . .
C13 C 0.89706(19) 0.24108(18) 0.2640(3) 0.0351(9) Uani 1 1 d . . .
H13 H 0.8774 0.2514 0.3449 0.042 Uiso 1 1 calc R A .
P2 P 0.69232(5) 0.16470(4) 0.17361(8) 0.0222(2) Uani 1 1 d . . .
C14 C 0.77092(19) 0.11752(14) 0.1803(3) 0.0305(9) Uani 1 1 d . A .
C15 C 0.8108(2) 0.10585(17) 0.0695(4) 0.0406(10) Uani 1 1 d . . .
H15 H 0.7961 0.1220 -0.0104 0.049 Uiso 1 1 calc R A .
C16 C 0.8719(2) 0.07073(18) 0.0765(6) 0.0567(13) Uani 1 1 d . A .
H16 H 0.8982 0.0626 0.0006 0.068 Uiso 1 1 calc R . .
C17 C 0.8945(2) 0.0481(2) 0.1892(7) 0.0669(16) Uani 1 1 d . . .
H17 H 0.9365 0.0244 0.1924 0.080 Uiso 1 1 calc R A .
C18 C 0.8563(3) 0.05927(19) 0.3000(5) 0.0647(15) Uani 1 1 d . A .
H18 H 0.8720 0.0433 0.3795 0.078 Uiso 1 1 calc R . .
C19 C 0.7956(2) 0.09358(17) 0.2946(4) 0.0443(11) Uani 1 1 d . . .
H19 H 0.7699 0.1012 0.3713 0.053 Uiso 1 1 calc R A .
C20 C 0.63876(17) 0.13013(15) 0.0488(3) 0.0231(8) Uani 1 1 d . A .
C21 C 0.6431(2) 0.07025(15) 0.0188(4) 0.0359(9) Uani 1 1 d . . .
H21 H 0.6778 0.0460 0.0599 0.043 Uiso 1 1 calc R A .
C22 C 0.5974(2) 0.04490(18) -0.0705(4) 0.0482(12) Uani 1 1 d . A .
H22 H 0.6011 0.0036 -0.0902 0.058 Uiso 1 1 calc R . .
C23 C 0.5471(2) 0.07928(17) -0.1305(4) 0.0402(10) Uani 1 1 d . . .
H23 H 0.5160 0.0618 -0.1918 0.048 Uiso 1 1 calc R A .
C24 C 0.5414(2) 0.13875(17) -0.1021(3) 0.0357(9) Uani 1 1 d . A .
H24 H 0.5063 0.1626 -0.1432 0.043 Uiso 1 1 calc R . .
C25 C 0.58691(19) 0.16381(16) -0.0136(3) 0.0294(8) Uani 1 1 d . . .
H25 H 0.5828 0.2052 0.0054 0.035 Uiso 1 1 calc R A .
N1 N 0.75757(15) 0.32104(12) 0.2990(3) 0.0279(7) Uani 1 1 d . A .
Si1 Si 0.78917(5) 0.38811(5) 0.35778(12) 0.0383(3) Uani 1 1 d . . .
C26 C 0.8858(2) 0.3984(2) 0.3311(5) 0.0560(12) Uani 1 1 d . A .
H26A H 0.9119 0.3646 0.3679 0.084 Uiso 1 1 calc R . .
H26B H 0.9014 0.4355 0.3723 0.084 Uiso 1 1 calc R . .
H26C H 0.8953 0.4007 0.2389 0.084 Uiso 1 1 calc R . .
C27 C 0.7723(3) 0.3894(2) 0.5326(4) 0.0859(19) Uani 1 1 d . A .
H27A H 0.7222 0.3797 0.5491 0.129 Uiso 1 1 calc R . .
H27B H 0.7829 0.4292 0.5664 0.129 Uiso 1 1 calc R . .
H27C H 0.8029 0.3599 0.5749 0.129 Uiso 1 1 calc R . .
C28 C 0.7451(3) 0.4548(2) 0.2852(5) 0.0668(15) Uani 1 1 d . A .
H28A H 0.7502 0.4532 0.1918 0.100 Uiso 1 1 calc R . .
H28B H 0.7677 0.4912 0.3179 0.100 Uiso 1 1 calc R . .
H28C H 0.6944 0.4548 0.3077 0.100 Uiso 1 1 calc R . .
N2 N 0.64976(15) 0.16025(11) 0.3093(2) 0.0265(7) Uani 1 1 d . A .
Si2 Si 0.58707(6) 0.11178(4) 0.36894(10) 0.0344(3) Uani 1 1 d . . .
C29 C 0.5019(3) 0.1158(3) 0.2820(5) 0.0788(18) Uani 1 1 d . A .
H29A H 0.4843 0.1570 0.2831 0.118 Uiso 1 1 calc R . .
H29B H 0.4670 0.0896 0.3234 0.118 Uiso 1 1 calc R . .
H29C H 0.5091 0.1030 0.1932 0.118 Uiso 1 1 calc R . .
C30 C 0.5695(3) 0.1354(2) 0.5376(4) 0.0692(15) Uani 1 1 d . A .
H30A H 0.6143 0.1350 0.5861 0.104 Uiso 1 1 calc R . .
H30B H 0.5355 0.1078 0.5772 0.104 Uiso 1 1 calc R . .
H30C H 0.5495 0.1759 0.5380 0.104 Uiso 1 1 calc R . .
C31 C 0.6184(3) 0.03315(18) 0.3741(5) 0.0734(16) Uani 1 1 d . A .
H31A H 0.6285 0.0194 0.2868 0.110 Uiso 1 1 calc R . .
H31B H 0.5813 0.0079 0.4122 0.110 Uiso 1 1 calc R . .
H31C H 0.6619 0.0306 0.4258 0.110 Uiso 1 1 calc R . .
C32 C 0.54094(19) 0.30148(16) 0.3557(4) 0.0389(9) Uani 1 1 d . A .
H32A H 0.5163 0.2830 0.2818 0.047 Uiso 1 1 calc R . .
H32B H 0.5182 0.2846 0.4332 0.047 Uiso 1 1 calc R . .
Si3 Si 0.51499(6) 0.37984(5) 0.35280(14) 0.0444(3) Uani 1 1 d . . .
C33 C 0.4164(2) 0.3937(2) 0.3527(6) 0.0693(14) Uani 1 1 d . A .
H33A H 0.3953 0.3764 0.2753 0.104 Uiso 1 1 calc R . .
H33B H 0.4074 0.4368 0.3543 0.104 Uiso 1 1 calc R . .
H33C H 0.3950 0.3752 0.4285 0.104 Uiso 1 1 calc R . .
C34 C 0.5491(3) 0.4161(2) 0.2027(5) 0.0617(14) Uani 1 1 d . A .
H34A H 0.6009 0.4105 0.1968 0.093 Uiso 1 1 calc R . .
H34B H 0.5382 0.4589 0.2049 0.093 Uiso 1 1 calc R . .
H34C H 0.5260 0.3979 0.1281 0.093 Uiso 1 1 calc R . .
C35 C 0.5523(3) 0.4188(2) 0.4966(5) 0.0699(16) Uani 1 1 d . A .
H35A H 0.5292 0.4035 0.5741 0.105 Uiso 1 1 calc R . .
H35B H 0.5435 0.4618 0.4893 0.105 Uiso 1 1 calc R . .
H35C H 0.6038 0.4116 0.5016 0.105 Uiso 1 1 calc R . .
O1 O 0.69742(13) 0.24707(13) 0.5642(2) 0.0440(7) Uani 0.483(4) 1 d PU A 1
C36 C 0.6645(2) 0.26220(19) 0.6865(3) 0.0450(9) Uani 0.483(4) 1 d PU A 1
H36A H 0.6171 0.2430 0.6945 0.054 Uiso 0.483(4) 1 calc PR A 1
H36B H 0.6585 0.3060 0.6946 0.054 Uiso 0.483(4) 1 calc PR A 1
C37 C 0.7136(3) 0.2395(3) 0.7845(4) 0.0756(13) Uani 0.483(4) 1 d PDU A 1
H37A H 0.6976 0.1999 0.8152 0.091 Uiso 0.483(4) 1 calc PR A 1
H37B H 0.7151 0.2672 0.8585 0.091 Uiso 0.483(4) 1 calc PR A 1
C38 C 0.7860(3) 0.2347(6) 0.7251(5) 0.075(3) Uani 0.483(4) 1 d PDU A 1
H38A H 0.8159 0.2038 0.7670 0.090 Uiso 0.483(4) 1 calc PR A 1
H38B H 0.8116 0.2733 0.7243 0.090 Uiso 0.483(4) 1 calc PR A 1
C39 C 0.7621(3) 0.2161(3) 0.5934(4) 0.0878(16) Uani 0.483(4) 1 d PDU A 1
H39A H 0.7993 0.2262 0.5296 0.105 Uiso 0.483(4) 1 calc PR A 1
H39B H 0.7540 0.1724 0.5909 0.105 Uiso 0.483(4) 1 calc PR A 1
O1A O 0.69742(13) 0.24707(13) 0.5642(2) 0.0440(7) Uani 0.517(4) 1 d PU A 2
C36A C 0.6645(2) 0.26220(19) 0.6865(3) 0.0450(9) Uani 0.517(4) 1 d PU A 2
H36C H 0.6171 0.2430 0.6945 0.054 Uiso 0.517(4) 1 calc PR A 2
H36D H 0.6585 0.3060 0.6946 0.054 Uiso 0.517(4) 1 calc PR A 2
C37A C 0.7136(3) 0.2395(3) 0.7845(4) 0.0756(13) Uani 0.517(4) 1 d PDU A 2
H37C H 0.6868 0.2256 0.8605 0.091 Uiso 0.517(4) 1 calc PR A 2
H37D H 0.7471 0.2713 0.8117 0.091 Uiso 0.517(4) 1 calc PR A 2
C38A C 0.7533(6) 0.1889(3) 0.7245(6) 0.078(3) Uani 0.517(4) 1 d PDU A 2
H38C H 0.7247 0.1518 0.7223 0.094 Uiso 0.517(4) 1 calc PR A 2
H38D H 0.7996 0.1813 0.7669 0.094 Uiso 0.517(4) 1 calc PR A 2
C39A C 0.7621(3) 0.2161(3) 0.5934(4) 0.0878(16) Uani 0.517(4) 1 d PDU A 2
H39C H 0.8030 0.2442 0.5929 0.105 Uiso 0.517(4) 1 calc PR A 2
H39D H 0.7712 0.1845 0.5291 0.105 Uiso 0.517(4) 1 calc PR A 2

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
Y1 0.02696(17) 0.02634(16) 0.01846(15) -0.00109(14) 0.00236(15) -0.00119(15)
C1 0.0238(17) 0.0270(16) 0.0177(15) -0.0036(16) 0.0002(15) 0.0024(14)
P1 0.0247(5) 0.0273(4) 0.0188(5) -0.0008(4) 0.0007(4) -0.0031(4)
C2 0.031(2) 0.0193(18) 0.0251(18) -0.0064(15) 0.0011(16) -0.0058(16)
C3 0.034(2) 0.030(2) 0.041(2) 0.0012(18) 0.0012(18) -0.0062(18)
C4 0.047(3) 0.031(2) 0.044(2) 0.0069(18) -0.007(2) 0.000(2)
C5 0.064(3) 0.0233(19) 0.030(2) 0.0050(18) -0.004(2) 0.0035(18)
C6 0.054(3) 0.027(2) 0.036(2) 0.0006(17) 0.0140(19) -0.0078(19)
C7 0.037(2) 0.031(2) 0.0260(19) -0.0030(15) 0.0024(17) -0.0042(17)
C8 0.0288(18) 0.0273(18) 0.0255(17) -0.0001(17) 0.0006(16) -0.0073(14)
C9 0.035(2) 0.033(2) 0.030(2) -0.0029(18) 0.0002(16) -0.0037(19)
C10 0.037(2) 0.037(2) 0.044(3) -0.0104(19) 0.011(2) -0.005(2)
C11 0.030(2) 0.035(2) 0.063(3) 0.000(2) 0.004(2) -0.0004(17)
C12 0.036(3) 0.052(3) 0.041(3) 0.007(2) -0.007(2) 0.004(2)
C13 0.031(2) 0.044(2) 0.031(2) 0.0031(18) 0.0013(16) 0.002(2)
P2 0.0245(5) 0.0229(4) 0.0192(5) 0.0008(4) -0.0022(4) 0.0014(4)
C14 0.028(2) 0.0234(18) 0.040(2) -0.0013(16) -0.0071(17) -0.0007(16)
C15 0.035(2) 0.035(2) 0.052(3) 0.0029(19) 0.011(2) 0.0044(19)
C16 0.035(3) 0.038(3) 0.097(4) -0.002(3) 0.019(3) 0.005(2)
C17 0.032(3) 0.034(3) 0.135(6) -0.006(3) -0.015(3) 0.010(2)
C18 0.062(4) 0.045(3) 0.088(4) -0.004(3) -0.044(3) 0.016(2)
C19 0.049(3) 0.037(2) 0.047(3) -0.0041(19) -0.022(2) 0.010(2)
C20 0.0231(19) 0.0252(19) 0.0209(17) 0.0038(14) 0.0005(14) -0.0033(15)
C21 0.038(2) 0.031(2) 0.038(2) 0.0017(17) -0.0154(18) -0.0001(17)
C22 0.055(3) 0.025(2) 0.064(3) -0.010(2) -0.023(2) 0.001(2)
C23 0.039(2) 0.042(2) 0.040(2) -0.003(2) -0.017(2) -0.0046(18)
C24 0.031(2) 0.039(2) 0.038(2) 0.0035(18) -0.0169(17) -0.0012(18)
C25 0.034(2) 0.0247(19) 0.029(2) -0.0010(16) -0.0050(17) -0.0022(16)
N1 0.0272(17) 0.0320(17) 0.0243(16) -0.0055(13) 0.0036(13) -0.0063(13)
Si1 0.0348(6) 0.0448(6) 0.0354(6) -0.0172(6) 0.0091(6) -0.0148(5)
C26 0.048(3) 0.058(3) 0.062(3) -0.018(3) 0.005(2) -0.019(2)
C27 0.121(5) 0.090(4) 0.047(3) -0.032(3) 0.030(3) -0.057(4)
C28 0.060(3) 0.043(3) 0.097(4) -0.024(3) -0.002(3) -0.007(2)
N2 0.0320(18) 0.0242(15) 0.0232(15) 0.0034(11) 0.0040(13) 0.0006(13)
Si2 0.0432(6) 0.0311(6) 0.0288(6) 0.0042(5) 0.0066(5) -0.0066(5)
C29 0.056(3) 0.103(5) 0.077(4) 0.034(3) -0.014(3) -0.036(3)
C30 0.078(4) 0.080(4) 0.049(3) -0.007(3) 0.036(3) -0.033(3)
C31 0.100(4) 0.036(3) 0.084(4) 0.010(3) 0.029(3) -0.006(3)
C32 0.035(2) 0.042(2) 0.040(2) 0.001(2) 0.005(2) 0.0027(17)
Si3 0.0348(6) 0.0360(6) 0.0622(8) -0.0079(7) 0.0032(7) 0.0034(5)
C33 0.039(3) 0.056(3) 0.113(4) -0.007(3) 0.003(3) 0.007(2)
C34 0.060(3) 0.049(3) 0.076(4) 0.009(3) 0.001(3) 0.000(3)
C35 0.065(4) 0.055(3) 0.090(4) -0.026(3) 0.005(3) -0.001(3)
O1 0.0475(15) 0.0676(19) 0.0168(12) -0.0017(12) 0.0018(11) 0.0207(14)
C36 0.057(2) 0.058(2) 0.0203(16) -0.0073(16) 0.0106(16) -0.001(2)
C37 0.087(3) 0.113(4) 0.028(2) 0.003(2) -0.002(2) 0.006(3)
C38 0.084(5) 0.113(6) 0.027(4) -0.028(5) -0.026(4) 0.040(5)
C39 0.087(3) 0.142(4) 0.034(2) -0.013(3) -0.014(2) 0.061(3)
O1A 0.0475(15) 0.0676(19) 0.0168(12) -0.0017(12) 0.0018(11) 0.0207(14)
C36A 0.057(2) 0.058(2) 0.0203(16) -0.0073(16) 0.0106(16) -0.001(2)
C37A 0.087(3) 0.113(4) 0.028(2) 0.003(2) -0.002(2) 0.006(3)
C38A 0.085(6) 0.103(6) 0.046(4) 0.010(4) -0.024(4) 0.028(5)
C39A 0.087(3) 0.142(4) 0.034(2) -0.013(3) -0.014(2) 0.061(3)

_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
Y1 N2 2.311(3) . ?
Y1 O1 2.337(2) . ?
Y1 N1 2.337(3) . ?
Y1 C1 2.406(3) . ?
Y1 C32 2.408(3) . ?
C1 P2 1.662(3) . ?
C1 P1 1.672(3) . ?
P1 N1 1.627(3) . ?
P1 C8 1.825(3) . ?
P1 C2 1.827(3) . ?
C2 C3 1.383(5) . ?
C2 C7 1.390(5) . ?
C3 C4 1.391(5) . ?
C4 C5 1.372(5) . ?
C5 C6 1.374(5) . ?
C6 C7 1.383(5) . ?
C8 C13 1.381(5) . ?
C8 C9 1.399(5) . ?
C9 C10 1.383(5) . ?
C10 C11 1.373(6) . ?
C11 C12 1.392(5) . ?
C12 C13 1.379(5) . ?
P2 N2 1.629(3) . ?
P2 C14 1.814(4) . ?
P2 C20 1.818(3) . ?
C14 C19 1.388(5) . ?
C14 C15 1.402(5) . ?
C15 C16 1.391(5) . ?
C16 C17 1.350(7) . ?
C17 C18 1.383(7) . ?
C18 C19 1.373(6) . ?
C20 C21 1.379(4) . ?
C20 C25 1.392(5) . ?
C21 C22 1.388(5) . ?
C22 C23 1.369(5) . ?
C23 C24 1.368(5) . ?
C24 C25 1.377(5) . ?
N1 Si1 1.727(3) . ?
Si1 C26 1.846(4) . ?
Si1 C27 1.853(5) . ?
Si1 C28 1.866(5) . ?
N2 Si2 1.716(3) . ?
Si2 C29 1.838(5) . ?
Si2 C31 1.857(4) . ?
Si2 C30 1.868(5) . ?
C32 Si3 1.821(4) . ?
Si3 C35 1.872(5) . ?
Si3 C33 1.874(4) . ?
Si3 C34 1.878(5) . ?
O1 C39 1.430(5) . ?
O1 C36 1.458(4) . ?
C36 C37 1.468(6) . ?
C37 C38 1.496(2) . ?
C38 C39 1.504(2) . ?

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
N2 Y1 O1 94.55(10) . . ?
N2 Y1 N1 125.36(10) . . ?
O1 Y1 N1 93.98(10) . . ?
N2 Y1 C1 68.31(10) . . ?
O1 Y1 C1 135.87(9) . . ?
N1 Y1 C1 68.41(10) . . ?
N2 Y1 C32 107.01(11) . . ?
O1 Y1 C32 108.49(12) . . ?
N1 Y1 C32 120.82(11) . . ?
C1 Y1 C32 115.32(13) . . ?
P2 C1 P1 138.4(2) . . ?
P2 C1 Y1 89.83(14) . . ?
P1 C1 Y1 90.03(14) . . ?
N1 P1 C1 107.84(15) . . ?
N1 P1 C8 111.01(16) . . ?
C1 P1 C8 114.01(15) . . ?
N1 P1 C2 108.22(15) . . ?
C1 P1 C2 110.71(16) . . ?
C8 P1 C2 104.93(16) . . ?
C3 C2 C7 118.4(3) . . ?
C3 C2 P1 117.0(3) . . ?
C7 C2 P1 124.4(3) . . ?
C2 C3 C4 121.1(4) . . ?
C5 C4 C3 119.3(4) . . ?
C4 C5 C6 120.6(3) . . ?
C5 C6 C7 120.0(4) . . ?
C6 C7 C2 120.6(4) . . ?
C13 C8 C9 118.0(3) . . ?
C13 C8 P1 120.7(3) . . ?
C9 C8 P1 121.0(3) . . ?
C10 C9 C8 120.4(3) . . ?
C11 C10 C9 120.8(4) . . ?
C10 C11 C12 119.3(3) . . ?
C13 C12 C11 119.8(4) . . ?
C12 C13 C8 121.7(4) . . ?
N2 P2 C1 107.18(15) . . ?
N2 P2 C14 109.18(16) . . ?
C1 P2 C14 116.62(15) . . ?
N2 P2 C20 109.10(15) . . ?
C1 P2 C20 111.40(15) . . ?
C14 P2 C20 103.19(15) . . ?
C19 C14 C15 117.4(4) . . ?
C19 C14 P2 121.9(3) . . ?
C15 C14 P2 120.7(3) . . ?
C16 C15 C14 120.1(4) . . ?
C17 C16 C15 121.1(5) . . ?
C16 C17 C18 119.9(4) . . ?
C19 C18 C17 119.7(5) . . ?
C18 C19 C14 121.8(4) . . ?
C21 C20 C25 117.5(3) . . ?
C21 C20 P2 122.9(3) . . ?
C25 C20 P2 119.4(3) . . ?
C20 C21 C22 120.9(3) . . ?
C23 C22 C21 120.2(4) . . ?
C24 C23 C22 120.1(4) . . ?
C23 C24 C25 119.6(4) . . ?
C24 C25 C20 121.7(3) . . ?
P1 N1 Si1 131.38(18) . . ?
P1 N1 Y1 93.58(12) . . ?
Si1 N1 Y1 133.02(15) . . ?
N1 Si1 C26 113.05(18) . . ?
N1 Si1 C27 107.76(19) . . ?
C26 Si1 C27 108.3(2) . . ?
N1 Si1 C28 113.53(18) . . ?
C26 Si1 C28 105.8(2) . . ?
C27 Si1 C28 108.2(3) . . ?
P2 N2 Si2 133.57(17) . . ?
P2 N2 Y1 94.06(12) . . ?
Si2 N2 Y1 127.10(14) . . ?
N2 Si2 C29 112.59(19) . . ?
N2 Si2 C31 113.18(19) . . ?
C29 Si2 C31 109.6(3) . . ?
N2 Si2 C30 106.47(17) . . ?
C29 Si2 C30 107.4(3) . . ?
C31 Si2 C30 107.3(2) . . ?
Si3 C32 Y1 127.54(18) . . ?
C32 Si3 C35 109.6(2) . . ?
C32 Si3 C33 115.03(19) . . ?
C35 Si3 C33 107.0(2) . . ?
C32 Si3 C34 109.9(2) . . ?
C35 Si3 C34 109.9(2) . . ?
C33 Si3 C34 105.3(2) . . ?
C39 O1 C36 106.5(3) . . ?
C39 O1 Y1 121.4(2) . . ?
C36 O1 Y1 132.0(2) . . ?
O1 C36 C37 105.4(3) . . ?
C36 C37 C38 107.7(5) . . ?
C37 C38 C39 97.4(4) . . ?
O1 C39 C38 108.3(5) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.061