# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2001

data_global
#==========================================================================
#===
=
_audit_creation_date               22-02-99

# 1. SUBMISSION DETAILS

_publ_contact_author 'Dr Pascal Le Floch'          
_publ_contact_author_address 
;
Department de Chimie
Ecole Polytechnique
Laboratoire Heteroelements et Coord
UMR CNRS 7653 (DCPH)
Palaiseau cedex
91128
FRANCE
;
				    

_publ_contact_author_phone         '01-69-33-45-72'
_publ_contact_author_fax           '01-69-33-39-90'
_publ_contact_author_email         'LEFLOCH@POLY.POLYTECHNIQUE.FR'

_journal_coden_Cambridge      440
_publ_requested_journal            'New Journal of Chemistry'
_publ_requested_coeditor_name      ?

_publ_contact_letter
;
Please consider this CIF submission for publication as a new structure
paper in N.J.C.. The figures, chemical
structure diagram (scheme), Transfert of Copyright Agreement form and
structure factors will be sent on receipt of your acknowledgement
letter
;
#==========================================================================
#===


# 3. TITLE AND AUTHOR LIST

_publ_section_title
;
Synthesis, reactivity and X-Ray crystal structure of a free 1-phospha-
barrelene: application to the synthesis of 1,1'-Bis(dimethylsilyl-
phosphinine)ferrocene.
;

# The loop structure below should contain the names  and addresses of all
# authors, in the required order  of publication. Repeat as necessary.


loop_
_publ_author_name
'Welfele Sebastien'
'Mezailles Nicolas'
'Maigrot Nicole'
'Ricard Louis'
'Mathey Francois' 
'Le Floch Pascla'

_publ_author_address
;
Laboratoire Heteroelements et Coordination, CNRS UMR 7653,
DCPH Ecole Polytechnique,
F-91128 Palaiseau Cedex
France
;


#==========================================================================
#===

# 4. TEXT

_publ_section_abstract
; 
?
;

_publ_section_comment

;
Two highly disordered cyclohexane molecules were found near symmetry
centers and were accounted for using Platon's squeeze function
;

_publ_section_exptl_prep
; ?
;
;
All structures were solved using SIR97 (Altomare et al.) and refined with
SHELXL97 (Sheldrick). Figures were drawn with Platon (Spek, 1990).
;

_publ_section_references
;
Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A.
(1993) J. Appl. Cryst. 26, 343-350.

Sheldrick, G.M. SHELXL97. Program for crystal structure
refinement. University of G\\"ottingen, Germany, 1997.

Sluis, P. v.d., Spek, A.L. (1990). Acta Cryst. A46, 194-201.

Spek, A.L. (1990). Acta Cryst. A46, C-34.
;



_publ_section_figure_captions
; 
?
;

_publ_section_acknowledgements
; 
?
;


#==========================================================================
#===

# If more than one structure is reported, sections 5-10 should be filled
#in
# per structure. For each data set, replace the ? in the data_? line below
# by a unique identifier.


#==========================================================================
#===


data_fecpp

_database_code_CSD	168236


_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
'C51 H53 Fe P Si2'
_chemical_formula_weight          808.93

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
'C'  'C'    .0033    .0016
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'H'  'H'    .0000    .0000
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Si'  'Si'    .0817    .0704
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'P'  'P'    .1023    .0942
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
'Fe'  'Fe'    .3463    .8444
'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                    11.197(5)
_cell_length_b                    12.256(5)
_cell_length_c                    16.462(5)
_cell_angle_alpha                 83.370(5)
_cell_angle_beta                  80.060(5)
_cell_angle_gamma                 67.750(5)
_cell_volume                      2056.4(14)
_cell_formula_units_Z             2
_cell_measurement_temperature     150.0(10)
_cell_measurement_reflns_used     251
_cell_measurement_theta_min       3.0
_cell_measurement_theta_max       20.0

_exptl_crystal_description        'cube'
_exptl_crystal_colour             'orange'
_exptl_crystal_size_max           0.16
_exptl_crystal_size_mid           0.16
_exptl_crystal_size_min           0.16
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.306
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              856
_exptl_absorpt_coefficient_mu     0.500
_exptl_absorpt_correction_type    ?
_exptl_absorpt_correction_T_min   0.9243
_exptl_absorpt_correction_T_max   0.9243
_exptl_absorpt_process_details    ?

_exptl_special_details
;
?
;

_diffrn_ambient_temperature       150.0(10)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   'KappaCCD'
_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             16825
_diffrn_reflns_av_R_equivalents   0.0298
_diffrn_reflns_av_sigmaI/netI     0.0572
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        15
_diffrn_reflns_limit_k_min        -14
_diffrn_reflns_limit_k_max        17
_diffrn_reflns_limit_l_min        -23
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          3.41
_diffrn_reflns_theta_max          30.03
_reflns_number_total              11913
_reflns_number_gt                 9610
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection        ?
_computing_cell_refinement        ?
_computing_data_reduction         ?
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   ?

_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^)+(0.0506P)^2^+0.4500P] 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     mixed
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          11913
_refine_ls_number_parameters      446
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0527
_refine_ls_R_factor_gt            0.0399
_refine_ls_wR_factor_ref          0.1107
_refine_ls_wR_factor_gt           0.1064
_refine_ls_goodness_of_fit_ref    1.054
_refine_ls_restrained_S_all       1.054
_refine_ls_shift/su_max           0.002
_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
Fe1 Fe 1.12163(2) 0.441272(17) 0.248050(13) 0.01972(6) Uani 1 1 d . . .
P1 P 0.82262(4) 0.30574(3) 0.34071(2) 0.01821(8) Uani 1 1 d . . .
Si1 Si 1.10174(4) 0.21200(4) 0.39899(3) 0.02131(9) Uani 1 1 d . . .
Si2 Si 0.82248(4) 0.47089(3) 0.18177(3) 0.02004(9) Uani 1 1 d . . .
C1 C 0.97774(14) 0.17908(12) 0.35291(9) 0.0194(3) Uani 1 1 d . . .
C2 C 0.99599(14) 0.08818(12) 0.30774(9) 0.0186(3) Uani 1 1 d . . .
C3 C 0.89563(14) 0.10372(12) 0.25002(9) 0.0184(3) Uani 1 1 d . . .
H3 H 0.9227 0.0320 0.2176 0.022 Uiso 1 1 calc R . .
C4 C 0.88555(14) 0.21371(12) 0.19140(9) 0.0192(3) Uani 1 1 d . . .
C5 C 0.85186(14) 0.31686(12) 0.22540(9) 0.0187(3) Uani 1 1 d . . .
C6 C 0.71672(14) 0.21778(12) 0.35011(9) 0.0193(3) Uani 1 1 d . . .
C7 C 0.76232(14) 0.12477(12) 0.30220(9) 0.0188(3) Uani 1 1 d . . .
C8 C 1.18577(14) 0.27735(12) 0.31044(9) 0.0215(3) Uani 1 1 d . . .
C9 C 1.26824(15) 0.34200(14) 0.31453(11) 0.0273(3) Uani 1 1 d . . .
H9 H 1.2851 0.3635 0.3638 0.033 Uiso 1 1 calc R . .
C10 C 1.32031(16) 0.36834(15) 0.23302(11) 0.0315(4) Uani 1 1 d . . .
H10 H 1.3780 0.4099 0.2185 0.038 Uiso 1 1 calc R . .
C11 C 1.27116(17) 0.32183(14) 0.17703(11) 0.0312(4) Uani 1 1 d . . .
H11 H 1.2897 0.3271 0.1185 0.037 Uiso 1 1 calc R . .
C12 C 1.18911(15) 0.26579(13) 0.22421(10) 0.0241(3) Uani 1 1 d . . .
H12 H 1.1438 0.2269 0.2021 0.029 Uiso 1 1 calc R . .
C13 C 0.93366(15) 0.52827(12) 0.21980(9) 0.0219(3) Uani 1 1 d . . .
C14 C 0.94151(15) 0.54316(13) 0.30385(10) 0.0249(3) Uani 1 1 d . . .
H14 H 0.8933 0.5202 0.3514 0.030 Uiso 1 1 calc R . .
C15 C 1.03319(17) 0.59775(14) 0.30429(11) 0.0298(3) Uani 1 1 d . . .
H15 H 1.0562 0.6177 0.3519 0.036 Uiso 1 1 calc R . .
C16 C 1.08404(17) 0.61720(13) 0.22152(11) 0.0297(3) Uani 1 1 d . . .
H16 H 1.1472 0.6524 0.2037 0.036 Uiso 1 1 calc R . .
C17 C 1.02392(16) 0.57462(13) 0.16955(10) 0.0256(3) Uani 1 1 d . . .
H17 H 1.0408 0.5765 0.1109 0.031 Uiso 1 1 calc R . .
C18 C 1.22730(18) 0.08226(16) 0.44413(12) 0.0374(4) Uani 1 1 d . . .
H18A H 1.2738 0.0251 0.4017 0.056 Uiso 1 1 calc R . .
H18B H 1.1851 0.0453 0.4901 0.056 Uiso 1 1 calc R . .
H18C H 1.2892 0.1080 0.4644 0.056 Uiso 1 1 calc R . .
C19 C 1.02345(19) 0.31830(16) 0.48215(10) 0.0331(4) Uani 1 1 d . . .
H19A H 1.0855 0.3518 0.4931 0.050 Uiso 1 1 calc R . .
H19B H 0.9973 0.2771 0.5326 0.050 Uiso 1 1 calc R . .
H19C H 0.9464 0.3818 0.4645 0.050 Uiso 1 1 calc R . .
C20 C 0.65009(16) 0.56175(14) 0.22249(12) 0.0319(4) Uani 1 1 d . . .
H20A H 0.5916 0.5251 0.2103 0.048 Uiso 1 1 calc R . .
H20B H 0.6267 0.6415 0.1960 0.048 Uiso 1 1 calc R . .
H20C H 0.6419 0.5662 0.2824 0.048 Uiso 1 1 calc R . .
C21 C 0.84230(19) 0.48954(15) 0.06685(10) 0.0334(4) Uani 1 1 d . . .
H21A H 0.9343 0.4510 0.0445 0.050 Uiso 1 1 calc R . .
H21B H 0.8130 0.5738 0.0500 0.050 Uiso 1 1 calc R . .
H21C H 0.7900 0.4536 0.0456 0.050 Uiso 1 1 calc R . .
C22 C 1.10528(14) -0.02854(12) 0.30761(10) 0.0213(3) Uani 1 1 d . . .
C23 C 1.12565(16) -0.09998(14) 0.38004(11) 0.0309(4) Uani 1 1 d . . .
H23 H 1.0704 -0.0734 0.4301 0.037 Uiso 1 1 calc R . .
C24 C 1.22599(19) -0.20962(15) 0.37959(14) 0.0422(5) Uani 1 1 d . . .
H24 H 1.2395 -0.2573 0.4294 0.051 Uiso 1 1 calc R . .
C25 C 1.30633(17) -0.24982(15) 0.30711(15) 0.0425(5) Uani 1 1 d . . .
H25 H 1.3750 -0.3249 0.3070 0.051 Uiso 1 1 calc R . .
C26 C 1.28660(17) -0.18091(16) 0.23514(13) 0.0377(4) Uani 1 1 d . . .
H26 H 1.3418 -0.2087 0.1853 0.045 Uiso 1 1 calc R . .
C27 C 1.18637(15) -0.07067(14) 0.23459(11) 0.0284(3) Uani 1 1 d . . .
H27 H 1.1731 -0.0240 0.1844 0.034 Uiso 1 1 calc R . .
C28 C 0.91348(15) 0.19224(12) 0.10163(9) 0.0228(3) Uani 1 1 d . . .
C29 C 0.8319(2) 0.15471(16) 0.06622(11) 0.0363(4) Uani 1 1 d . . .
H29 H 0.7595 0.1424 0.0997 0.044 Uiso 1 1 calc R . .
C30 C 0.8559(2) 0.13515(17) -0.01749(12) 0.0458(5) Uani 1 1 d . . .
H30 H 0.7986 0.1112 -0.0411 0.055 Uiso 1 1 calc R . .
C31 C 0.9612(2) 0.15009(15) -0.06635(11) 0.0428(5) Uani 1 1 d . . .
H31 H 0.9765 0.1374 -0.1237 0.051 Uiso 1 1 calc R . .
C32 C 1.0452(2) 0.18367(16) -0.03190(11) 0.0416(5) Uani 1 1 d . . .
H32 H 1.1197 0.1920 -0.0654 0.050 Uiso 1 1 calc R . .
C33 C 1.02136(18) 0.20547(15) 0.05161(10) 0.0331(4) Uani 1 1 d . . .
H33 H 1.0791 0.2295 0.0746 0.040 Uiso 1 1 calc R . .
C34 C 0.59715(14) 0.25349(13) 0.41167(9) 0.0207(3) Uani 1 1 d . . .
C35 C 0.56014(15) 0.16859(14) 0.46241(10) 0.0259(3) Uani 1 1 d . . .
H35 H 0.6089 0.0872 0.4547 0.031 Uiso 1 1 calc R . .
C36 C 0.45357(17) 0.20124(17) 0.52369(11) 0.0345(4) Uani 1 1 d . . .
H36 H 0.4308 0.1424 0.5582 0.041 Uiso 1 1 calc R . .
C37 C 0.38000(17) 0.31982(18) 0.53485(12) 0.0387(4) Uani 1 1 d . . .
H37 H 0.3065 0.3424 0.5766 0.046 Uiso 1 1 calc R . .
C38 C 0.41468(16) 0.40517(16) 0.48461(12) 0.0360(4) Uani 1 1 d . . .
H38 H 0.3645 0.4864 0.4920 0.043 Uiso 1 1 calc R . .
C39 C 0.52247(15) 0.37249(14) 0.42356(10) 0.0275(3) Uani 1 1 d . . .
H39 H 0.5455 0.4317 0.3896 0.033 Uiso 1 1 calc R . .
C40 C 0.69697(14) 0.04409(12) 0.28983(9) 0.0193(3) Uani 1 1 d . . .
C41 C 0.76761(15) -0.07758(12) 0.28458(10) 0.0235(3) Uani 1 1 d . . .
H41 H 0.8567 -0.1093 0.2925 0.028 Uiso 1 1 calc R . .
C42 C 0.70806(16) -0.15182(13) 0.26786(11) 0.0297(4) Uani 1 1 d . . .
H42 H 0.7568 -0.2340 0.2639 0.036 Uiso 1 1 calc R . .
C43 C 0.57819(17) -0.10671(15) 0.25704(12) 0.0343(4) Uani 1 1 d . . .
H43 H 0.5376 -0.1579 0.2461 0.041 Uiso 1 1 calc R . .
C44 C 0.50737(16) 0.01309(15) 0.26210(12) 0.0322(4) Uani 1 1 d . . .
H44 H 0.4181 0.0441 0.2546 0.039 Uiso 1 1 calc R . .
C45 C 0.56662(15) 0.08795(13) 0.27813(10) 0.0257(3) Uani 1 1 d . . .
H45 H 0.5175 0.1702 0.2811 0.031 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
Fe1 0.01976(12) 0.01896(11) 0.01995(11) -0.00292(8) -0.00158(8) -0.00654(8)
P1 0.01742(18) 0.01758(16) 0.01921(18) -0.00617(13) -0.00068(14)
-0.00528(13)
Si1 0.0220(2) 0.0235(2) 0.0201(2) 0.00024(15) -0.00599(16) -0.00938(16)
Si2 0.0205(2) 0.01662(18) 0.0216(2) -0.00236(15) -0.00477(15) -0.00404(15)
C1 0.0186(7) 0.0195(6) 0.0187(7) -0.0009(5) -0.0012(5) -0.0062(5)
C2 0.0161(6) 0.0195(6) 0.0189(7) -0.0015(5) 0.0005(5) -0.0063(5)
C3 0.0179(7) 0.0164(6) 0.0203(7) -0.0065(5) -0.0003(5) -0.0049(5)
C4 0.0174(7) 0.0190(6) 0.0200(7) -0.0040(5) -0.0025(5) -0.0046(5)
C5 0.0169(7) 0.0199(6) 0.0191(7) -0.0043(5) -0.0027(5) -0.0055(5)
C6 0.0153(6) 0.0196(6) 0.0220(7) -0.0044(5) -0.0015(5) -0.0048(5)
C7 0.0159(7) 0.0169(6) 0.0221(7) -0.0029(5) -0.0027(5) -0.0038(5)
C8 0.0173(7) 0.0204(6) 0.0249(7) -0.0021(5) -0.0037(6) -0.0042(5)
C9 0.0203(7) 0.0283(8) 0.0338(9) 0.0000(6) -0.0072(6) -0.0084(6)
C10 0.0187(8) 0.0305(8) 0.0417(10) 0.0016(7) 0.0010(7) -0.0084(6)
C11 0.0290(9) 0.0294(8) 0.0275(8) -0.0052(6) 0.0075(7) -0.0059(7)
C12 0.0230(7) 0.0195(7) 0.0254(8) -0.0069(6) 0.0011(6) -0.0032(6)
C13 0.0221(7) 0.0144(6) 0.0267(8) -0.0029(5) -0.0052(6) -0.0026(5)
C14 0.0238(8) 0.0203(7) 0.0263(8) -0.0079(6) -0.0021(6) -0.0019(6)
C15 0.0329(9) 0.0231(7) 0.0341(9) -0.0116(6) -0.0085(7) -0.0066(6)
C16 0.0339(9) 0.0209(7) 0.0387(9) -0.0002(6) -0.0100(7) -0.0132(7)
C17 0.0312(8) 0.0208(7) 0.0265(8) 0.0026(6) -0.0083(6) -0.0107(6)
C18 0.0330(9) 0.0372(9) 0.0461(11) 0.0145(8) -0.0207(8) -0.0159(8)
C19 0.0437(10) 0.0414(9) 0.0210(8) -0.0062(7) -0.0035(7) -0.0225(8)
C20 0.0235(8) 0.0245(7) 0.0430(10) -0.0063(7) -0.0059(7) -0.0018(6)
C21 0.0444(10) 0.0326(8) 0.0263(8) 0.0024(7) -0.0105(7) -0.0163(8)
C22 0.0164(7) 0.0186(6) 0.0292(8) -0.0038(6) -0.0025(6) -0.0064(5)
C23 0.0259(8) 0.0243(7) 0.0376(9) 0.0037(7) -0.0031(7) -0.0059(6)
C24 0.0330(10) 0.0272(8) 0.0622(13) 0.0114(8) -0.0125(9) -0.0077(7)
C25 0.0220(9) 0.0214(8) 0.0789(15) -0.0080(9) -0.0098(9) 0.0004(6)
C26 0.0211(8) 0.0348(9) 0.0535(12) -0.0216(8) 0.0013(8) -0.0033(7)
C27 0.0211(8) 0.0299(8) 0.0326(9) -0.0102(7) -0.0005(6) -0.0065(6)
C28 0.0301(8) 0.0154(6) 0.0192(7) -0.0035(5) -0.0045(6) -0.0031(6)
C29 0.0506(11) 0.0355(9) 0.0293(9) -0.0035(7) -0.0093(8) -0.0209(8)
C30 0.0775(15) 0.0390(10) 0.0301(10) -0.0049(8) -0.0189(10) -0.0259(10)
C31 0.0762(15) 0.0234(8) 0.0202(8) -0.0055(6) -0.0100(9) -0.0060(9)
C32 0.0495(12) 0.0362(9) 0.0245(9) -0.0022(7) 0.0042(8) -0.0032(8)
C33 0.0331(9) 0.0358(9) 0.0246(8) -0.0056(7) 0.0005(7) -0.0068(7)
C34 0.0152(7) 0.0257(7) 0.0214(7) -0.0076(6) -0.0027(5) -0.0057(5)
C35 0.0232(8) 0.0310(8) 0.0233(8) -0.0037(6) -0.0019(6) -0.0096(6)
C36 0.0300(9) 0.0520(11) 0.0257(8) -0.0071(7) 0.0020(7) -0.0208(8)
C37 0.0240(9) 0.0596(12) 0.0344(10) -0.0231(9) 0.0071(7) -0.0163(8)
C38 0.0203(8) 0.0396(9) 0.0470(11) -0.0267(8) 0.0029(7) -0.0061(7)
C39 0.0209(7) 0.0268(7) 0.0347(9) -0.0137(6) 0.0005(6) -0.0070(6)
C40 0.0180(7) 0.0170(6) 0.0214(7) -0.0043(5) -0.0001(5) -0.0050(5)
C41 0.0184(7) 0.0185(6) 0.0311(8) -0.0026(6) -0.0010(6) -0.0047(5)
C42 0.0295(9) 0.0168(7) 0.0411(10) -0.0063(6) 0.0002(7) -0.0078(6)
C43 0.0303(9) 0.0305(8) 0.0482(11) -0.0125(7) -0.0011(8) -0.0169(7)
C44 0.0202(8) 0.0328(8) 0.0463(10) -0.0107(7) -0.0076(7) -0.0090(7)
C45 0.0217(8) 0.0214(7) 0.0324(8) -0.0075(6) -0.0053(6) -0.0038(6)

_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
Fe1 C10 2.0407(19) . ?
Fe1 C15 2.0423(17) . ?
Fe1 C9 2.0428(17) . ?
Fe1 C16 2.0435(17) . ?
Fe1 C11 2.0436(16) . ?
Fe1 C17 2.0455(16) . ?
Fe1 C14 2.0466(16) . ?
Fe1 C12 2.0524(16) . ?
Fe1 C8 2.0718(16) . ?
Fe1 C13 2.0753(17) . ?
P1 C6 1.8596(15) . ?
P1 C1 1.8637(16) . ?
P1 C5 1.8677(16) . ?
Si1 C18 1.8580(18) . ?
Si1 C19 1.8635(18) . ?
Si1 C8 1.8653(16) . ?
Si1 C1 1.8774(16) . ?
Si2 C13 1.8628(16) . ?
Si2 C21 1.8639(18) . ?
Si2 C5 1.8671(16) . ?
Si2 C20 1.8743(18) . ?
C1 C2 1.342(2) . ?
C2 C22 1.489(2) . ?
C2 C3 1.538(2) . ?
C3 C7 1.533(2) . ?
C3 C4 1.544(2) . ?
C3 H3 1.0000 . ?
C4 C5 1.3353(19) . ?
C4 C28 1.490(2) . ?
C6 C7 1.3454(19) . ?
C6 C34 1.484(2) . ?
C7 C40 1.4835(19) . ?
C8 C12 1.435(2) . ?
C8 C9 1.440(2) . ?
C9 C10 1.420(2) . ?
C9 H9 0.9500 . ?
C10 C11 1.418(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.424(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C17 1.437(2) . ?
C13 C14 1.438(2) . ?
C14 C15 1.423(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.413(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.423(2) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.394(2) . ?
C22 C27 1.395(2) . ?
C23 C24 1.387(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.373(3) . ?
C25 H25 0.9500 . ?
C26 C27 1.392(2) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C28 C33 1.392(2) . ?
C28 C29 1.396(2) . ?
C29 C30 1.389(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.369(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.392(2) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.397(2) . ?
C34 C35 1.400(2) . ?
C35 C36 1.385(2) . ?
C35 H35 0.9500 . ?
C36 C37 1.388(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.388(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.391(2) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C45 1.391(2) . ?
C40 C41 1.403(2) . ?
C41 C42 1.389(2) . ?
C41 H41 0.9500 . ?
C42 C43 1.382(3) . ?
C42 H42 0.9500 . ?
C43 C44 1.384(2) . ?
C43 H43 0.9500 . ?
C44 C45 1.389(2) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Fe1 C15 117.87(7) . . ?
C10 Fe1 C9 40.71(7) . . ?
C15 Fe1 C9 105.43(7) . . ?
C10 Fe1 C16 103.35(7) . . ?
C15 Fe1 C16 40.48(7) . . ?
C9 Fe1 C16 120.64(7) . . ?
C10 Fe1 C11 40.63(7) . . ?
C15 Fe1 C11 153.37(7) . . ?
C9 Fe1 C11 68.45(8) . . ?
C16 Fe1 C11 118.75(7) . . ?
C10 Fe1 C17 121.66(7) . . ?
C15 Fe1 C17 68.24(7) . . ?
C9 Fe1 C17 157.61(6) . . ?
C16 Fe1 C17 40.74(6) . . ?
C11 Fe1 C17 107.05(7) . . ?
C10 Fe1 C14 155.07(7) . . ?
C15 Fe1 C14 40.74(6) . . ?
C9 Fe1 C14 121.93(7) . . ?
C16 Fe1 C14 68.31(7) . . ?
C11 Fe1 C14 164.00(7) . . ?
C17 Fe1 C14 68.15(7) . . ?
C10 Fe1 C12 68.25(7) . . ?
C15 Fe1 C12 163.07(7) . . ?
C9 Fe1 C12 68.19(7) . . ?
C16 Fe1 C12 156.36(7) . . ?
C11 Fe1 C12 40.69(6) . . ?
C17 Fe1 C12 123.61(7) . . ?
C14 Fe1 C12 128.22(6) . . ?
C10 Fe1 C8 68.94(6) . . ?
C15 Fe1 C8 124.33(7) . . ?
C9 Fe1 C8 40.95(6) . . ?
C16 Fe1 C8 158.82(7) . . ?
C11 Fe1 C8 68.96(7) . . ?
C17 Fe1 C8 159.92(6) . . ?
C14 Fe1 C8 109.98(6) . . ?
C12 Fe1 C8 40.73(6) . . ?
C10 Fe1 C13 160.05(7) . . ?
C15 Fe1 C13 68.92(6) . . ?
C9 Fe1 C13 159.02(6) . . ?
C16 Fe1 C13 68.96(6) . . ?
C11 Fe1 C13 125.68(7) . . ?
C17 Fe1 C13 40.82(6) . . ?
C14 Fe1 C13 40.83(6) . . ?
C12 Fe1 C13 111.09(6) . . ?
C8 Fe1 C13 124.53(6) . . ?
C6 P1 C1 96.86(7) . . ?
C6 P1 C5 96.41(6) . . ?
C1 P1 C5 95.62(6) . . ?
C18 Si1 C19 106.53(9) . . ?
C18 Si1 C8 108.00(8) . . ?
C19 Si1 C8 110.69(8) . . ?
C18 Si1 C1 115.67(8) . . ?
C19 Si1 C1 111.62(8) . . ?
C8 Si1 C1 104.30(7) . . ?
C13 Si2 C21 108.47(8) . . ?
C13 Si2 C5 109.46(7) . . ?
C21 Si2 C5 115.46(7) . . ?
C13 Si2 C20 108.69(8) . . ?
C21 Si2 C20 108.09(9) . . ?
C5 Si2 C20 106.47(7) . . ?
C2 C1 P1 112.91(11) . . ?
C2 C1 Si1 128.47(11) . . ?
P1 C1 Si1 116.03(8) . . ?
C1 C2 C22 126.33(14) . . ?
C1 C2 C3 118.01(13) . . ?
C22 C2 C3 115.66(12) . . ?
C7 C3 C2 108.85(12) . . ?
C7 C3 C4 108.45(11) . . ?
C2 C3 C4 108.54(11) . . ?
C7 C3 H3 110.3 . . ?
C2 C3 H3 110.3 . . ?
C4 C3 H3 110.3 . . ?
C5 C4 C28 126.99(13) . . ?
C5 C4 C3 117.70(13) . . ?
C28 C4 C3 115.30(12) . . ?
C4 C5 Si2 133.42(12) . . ?
C4 C5 P1 113.38(11) . . ?
Si2 C5 P1 113.17(7) . . ?
C7 C6 C34 127.70(13) . . ?
C7 C6 P1 115.01(11) . . ?
C34 C6 P1 117.20(10) . . ?
C6 C7 C40 128.32(13) . . ?
C6 C7 C3 115.79(12) . . ?
C40 C7 C3 115.80(12) . . ?
C12 C8 C9 105.96(13) . . ?
C12 C8 Si1 126.81(11) . . ?
C9 C8 Si1 127.08(12) . . ?
C12 C8 Fe1 68.91(8) . . ?
C9 C8 Fe1 68.44(9) . . ?
Si1 C8 Fe1 130.49(8) . . ?
C10 C9 C8 108.96(15) . . ?
C10 C9 Fe1 69.57(10) . . ?
C8 C9 Fe1 70.61(9) . . ?
C10 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
Fe1 C9 H9 125.9 . . ?
C11 C10 C9 108.15(14) . . ?
C11 C10 Fe1 69.79(10) . . ?
C9 C10 Fe1 69.73(9) . . ?
C11 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
Fe1 C10 H10 126.1 . . ?
C10 C11 C12 107.79(15) . . ?
C10 C11 Fe1 69.57(10) . . ?
C12 C11 Fe1 69.99(9) . . ?
C10 C11 H11 126.1 . . ?
C12 C11 H11 126.1 . . ?
Fe1 C11 H11 125.9 . . ?
C11 C12 C8 109.13(14) . . ?
C11 C12 Fe1 69.33(9) . . ?
C8 C12 Fe1 70.36(8) . . ?
C11 C12 H12 125.4 . . ?
C8 C12 H12 125.4 . . ?
Fe1 C12 H12 126.5 . . ?
C17 C13 C14 105.75(13) . . ?
C17 C13 Si2 126.22(12) . . ?
C14 C13 Si2 127.90(11) . . ?
C17 C13 Fe1 68.48(9) . . ?
C14 C13 Fe1 68.51(9) . . ?
Si2 C13 Fe1 130.44(8) . . ?
C15 C14 C13 109.05(14) . . ?
C15 C14 Fe1 69.47(9) . . ?
C13 C14 Fe1 70.65(9) . . ?
C15 C14 H14 125.5 . . ?
C13 C14 H14 125.5 . . ?
Fe1 C14 H14 126.0 . . ?
C16 C15 C14 108.11(14) . . ?
C16 C15 Fe1 69.80(9) . . ?
C14 C15 Fe1 69.79(9) . . ?
C16 C15 H15 125.9 . . ?
C14 C15 H15 125.9 . . ?
Fe1 C15 H15 126.0 . . ?
C15 C16 C17 107.88(14) . . ?
C15 C16 Fe1 69.72(9) . . ?
C17 C16 Fe1 69.71(8) . . ?
C15 C16 H16 126.1 . . ?
C17 C16 H16 126.1 . . ?
Fe1 C16 H16 126.1 . . ?
C16 C17 C13 109.21(14) . . ?
C16 C17 Fe1 69.55(9) . . ?
C13 C17 Fe1 70.70(9) . . ?
C16 C17 H17 125.4 . . ?
C13 C17 H17 125.4 . . ?
Fe1 C17 H17 125.9 . . ?
Si1 C18 H18A 109.5 . . ?
Si1 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
Si1 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
Si1 C19 H19A 109.5 . . ?
Si1 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
Si1 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
Si2 C20 H20A 109.5 . . ?
Si2 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si2 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si2 C21 H21A 109.5 . . ?
Si2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C27 118.56(15) . . ?
C23 C22 C2 120.55(14) . . ?
C27 C22 C2 120.85(14) . . ?
C24 C23 C22 120.53(17) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 120.34(18) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 119.76(16) . . ?
C26 C25 H25 120.1 . . ?
C24 C25 H25 120.1 . . ?
C25 C26 C27 120.58(17) . . ?
C25 C26 H26 119.7 . . ?
C27 C26 H26 119.7 . . ?
C26 C27 C22 120.21(17) . . ?
C26 C27 H27 119.9 . . ?
C22 C27 H27 119.9 . . ?
C33 C28 C29 118.35(15) . . ?
C33 C28 C4 121.90(14) . . ?
C29 C28 C4 119.73(14) . . ?
C30 C29 C28 120.54(18) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C31 C30 C29 120.58(19) . . ?
C31 C30 H30 119.7 . . ?
C29 C30 H30 119.7 . . ?
C30 C31 C32 119.69(17) . . ?
C30 C31 H31 120.2 . . ?
C32 C31 H31 120.2 . . ?
C31 C32 C33 120.41(18) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C32 C33 C28 120.39(18) . . ?
C32 C33 H33 119.8 . . ?
C28 C33 H33 119.8 . . ?
C39 C34 C35 118.22(14) . . ?
C39 C34 C6 121.00(13) . . ?
C35 C34 C6 120.69(13) . . ?
C36 C35 C34 121.11(16) . . ?
C36 C35 H35 119.4 . . ?
C34 C35 H35 119.4 . . ?
C35 C36 C37 120.13(17) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C38 C37 C36 119.52(16) . . ?
C38 C37 H37 120.2 . . ?
C36 C37 H37 120.2 . . ?
C37 C38 C39 120.41(16) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C38 C39 C34 120.60(16) . . ?
C38 C39 H39 119.7 . . ?
C34 C39 H39 119.7 . . ?
C45 C40 C41 118.49(13) . . ?
C45 C40 C7 120.84(13) . . ?
C41 C40 C7 120.55(13) . . ?
C42 C41 C40 120.38(15) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 120.28(14) . . ?
C43 C42 H42 119.9 . . ?
C41 C42 H42 119.9 . . ?
C42 C43 C44 119.93(14) . . ?
C42 C43 H43 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 C45 120.08(16) . . ?
C43 C44 H44 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 C40 120.84(14) . . ?
C44 C45 H45 119.6 . . ?
C40 C45 H45 119.6 . . ?

_diffrn_measured_fraction_theta_max     .989
_diffrn_reflns_theta_full              30.03
_diffrn_measured_fraction_theta_full    .989
_refine_diff_density_max     .383
_refine_diff_density_min    -.402
_refine_diff_density_rms     .060

#========================================================