Supplementary Material (ESI) for Chemical Communications
This journal is © The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      182

loop_
_publ_author_name
'Pierluigi Barbaro'
'C. Bianchini'
'Giuliano Giambastiani'
'Antonio Togni'

_publ_contact_author_name               'Dr Pierluigi Barbaro'

_publ_contact_author_address 
;
ICCOM
CNR
via Jacopo Nardi 39
Firenze
50132
ITALY
;

_publ_contact_author_email          pigi@fi.cnr.it



_publ_requested_journal       'Chemical Communications'


_publ_section_title		
;
The first tridentate phosphine ligand combining planar,
phosphorus and carbon chirality
;

data_(R,S,R)-PPPO(h)-2BH3
_database_code_CSD                  184405

_audit_creation_date            2002-09-19T09:12:46-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic
;
(R)-1-[(S)-2-(diphenylphosphino)ferrocenyl]-ethyl-(R)-[phenylphosphin-2-
(diphenylphosphinoyl)ethane].2BH3
;
_chemical_formula_sum                   'C44 H47 B2 Fe O P3'
_chemical_formula_weight                762.2

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_space_group_name_H-M          P212121  

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

_cell_length_a                          11.436(15)
_cell_length_b                          31.504(5)
_cell_length_c                          11.270(3)
_cell_angle_alpha                       90
_cell_angle_beta                        90
_cell_angle_gamma                       90
_cell_volume                            4060(5)
_cell_formula_units_Z                   4
_cell_measurement_temperature           293(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max                 0.55
_exptl_crystal_size_mid                 0.35
_exptl_crystal_size_min                 0.1
_exptl_crystal_density_diffrn           1.247
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1600
_exptl_special_details
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           0.522
_exptl_absorpt_factor_muR               0.052
_exptl_absorpt_correction_type          psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   2
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_absorpt_correction_T_min         0.8836
_exptl_absorpt_correction_T_max         0.9293
_exptl_absorpt_correction_T_ave         0.8981

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature             293(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_reflns_av_unetI/netI            0.0713
_diffrn_reflns_number                   3202
_diffrn_reflns_limit_h_min              0
_diffrn_reflns_limit_h_max              12
_diffrn_reflns_limit_k_min              0
_diffrn_reflns_limit_k_max              34
_diffrn_reflns_limit_l_min              0
_diffrn_reflns_limit_l_max              12
_diffrn_reflns_theta_min                2.2
_diffrn_reflns_theta_max                22.96
_diffrn_reflns_theta_full               22.96
_diffrn_measured_fraction_theta_full	0.999
_diffrn_measured_fraction_theta_max	0.999
_reflns_number_total                    3202
_reflns_number_gt                       2234
_reflns_threshold_expression            >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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^)+(0.0591P)^2^+11.0690P] 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_number_reflns                3202
_refine_ls_number_parameters            405
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.1055
_refine_ls_R_factor_gt                  0.05
_refine_ls_wR_factor_ref                0.1368
_refine_ls_wR_factor_gt                 0.1094
_refine_ls_goodness_of_fit_ref          0.848
_refine_ls_restrained_S_all             0.848
_refine_ls_shift/su_max                 0.012
_refine_ls_shift/su_mean                0.001
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack          -0.04(5)
_refine_diff_density_max                0.24
_refine_diff_density_min                -0.341
_refine_diff_density_rms                0.056

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'

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 0.00076(11) 0.93613(4) 0.27375(12) 0.0551(4) Uani 1 1 d . . .
P1 P 0.0542(2) 0.83677(8) 0.1604(2) 0.0508(6) Uani 1 1 d . . .
P2 P 0.40528(19) 0.92279(7) 0.1930(2) 0.0459(6) Uani 1 1 d . . .
P3 P 0.5471(2) 0.85944(7) 0.5142(2) 0.0467(6) Uani 1 1 d . . .
B1 B 0.0249(12) 0.8510(4) -0.0029(10) 0.079(4) Uani 1 1 d . . .
H1A H 0.0961 0.8607 -0.039 0.093(12) Uiso 1 1 calc R . .
H1B H -0.0329 0.8731 -0.0069 0.093(12) Uiso 1 1 calc R . .
H1C H -0.003 0.8264 -0.0442 0.093(12) Uiso 1 1 calc R . .
B2 B 0.4544(10) 0.9791(3) 0.2318(13) 0.074(4) Uani 1 1 d . . .
H2A H 0.4487 0.9968 0.1627 0.093(12) Uiso 1 1 calc R . .
H2B H 0.534 0.9785 0.2588 0.093(12) Uiso 1 1 calc R . .
H2C H 0.4052 0.9902 0.2933 0.093(12) Uiso 1 1 calc R . .
O1 O 0.5403(6) 0.81352(17) 0.4922(5) 0.0630(17) Uani 1 1 d . . .
C1 C 0.0860(7) 0.8795(2) 0.2604(7) 0.044(2) Uani 1 1 d . . .
C2 C 0.1681(7) 0.9134(2) 0.2410(8) 0.044(2) Uani 1 1 d . . .
C3 C 0.1649(8) 0.9395(3) 0.3456(8) 0.055(2) Uani 1 1 d . . .
H3 H 0.2079 0.9642 0.3575 0.081(9) Uiso 1 1 calc R . .
C4 C 0.0855(8) 0.9214(3) 0.4273(8) 0.057(2) Uani 1 1 d . . .
H4 H 0.0682 0.932 0.5024 0.081(9) Uiso 1 1 calc R . .
C5 C 0.0373(7) 0.8850(3) 0.3758(8) 0.053(2) Uani 1 1 d . . .
H5 H -0.0175 0.8672 0.4111 0.081(9) Uiso 1 1 calc R . .
C6 C -0.0561(11) 0.9771(5) 0.1467(14) 0.090(4) Uani 1 1 d . . .
H6 H -0.0139 0.9861 0.0809 0.081(9) Uiso 1 1 calc R . .
C7 C -0.0593(10) 0.9962(3) 0.2543(14) 0.082(3) Uani 1 1 d . . .
H7 H -0.0181 1.0206 0.2745 0.081(9) Uiso 1 1 calc R . .
C8 C -0.1313(14) 0.9745(5) 0.3282(14) 0.113(5) Uani 1 1 d . . .
H8 H -0.1481 0.9804 0.4072 0.081(9) Uiso 1 1 calc R . .
C9 C -0.1736(12) 0.9420(6) 0.261(3) 0.162(12) Uani 1 1 d . . .
H9 H -0.2287 0.9226 0.288 0.081(9) Uiso 1 1 calc R . .
C10 C -0.1285(16) 0.9409(6) 0.153(2) 0.142(9) Uani 1 1 d . . .
H10 H -0.1416 0.9207 0.0943 0.081(9) Uiso 1 1 calc R . .
C11 C 0.2533(7) 0.9169(3) 0.1397(7) 0.048(2) Uani 1 1 d . . .
H11 H 0.2497 0.8901 0.0961 0.081(9) Uiso 1 1 calc R . .
C12 C 0.2268(8) 0.9527(3) 0.0490(8) 0.061(3) Uani 1 1 d . . .
H12A H 0.2218 0.9794 0.0898 0.093(12) Uiso 1 1 calc R . .
H12B H 0.1539 0.9469 0.01 0.093(12) Uiso 1 1 calc R . .
H12C H 0.2883 0.954 -0.0088 0.093(12) Uiso 1 1 calc R . .
C13 C 0.4203(7) 0.8872(3) 0.3183(7) 0.048(2) Uani 1 1 d . . .
H13A H 0.3583 0.893 0.3748 0.081(9) Uiso 1 1 calc R . .
H13B H 0.4109 0.8582 0.291 0.081(9) Uiso 1 1 calc R . .
C14 C 0.5375(7) 0.8913(3) 0.3806(8) 0.052(2) Uani 1 1 d . . .
H14A H 0.5503 0.9209 0.401 0.081(9) Uiso 1 1 calc R . .
H14B H 0.599 0.8828 0.3264 0.081(9) Uiso 1 1 calc R . .
C2*1 C -0.1820(6) 0.81888(18) 0.1864(5) 0.065(3) Uani 1 1 d G . .
H2*1 H -0.1925 0.8383 0.1252 0.079 Uiso 1 1 calc R . .
C3*1 C -0.2783(4) 0.7993(2) 0.2380(7) 0.078(3) Uani 1 1 d G . .
H3*1 H -0.3533 0.8056 0.2113 0.093 Uiso 1 1 calc R . .
C4*1 C -0.2626(6) 0.7703(2) 0.3295(7) 0.083(4) Uani 1 1 d G . .
H4*1 H -0.3271 0.7572 0.364 0.1 Uiso 1 1 calc R . .
C5*1 C -0.1506(7) 0.76081(19) 0.3694(5) 0.088(4) Uani 1 1 d G . .
H5*1 H -0.1401 0.7414 0.4306 0.106 Uiso 1 1 calc R . .
C6*1 C -0.0543(5) 0.7804(2) 0.3178(6) 0.068(3) Uani 1 1 d G . .
H6*1 H 0.0207 0.7741 0.3445 0.082 Uiso 1 1 calc R . .
C1*1 C -0.0700(4) 0.80942(18) 0.2263(6) 0.048(2) Uani 1 1 d G . .
C2*2 C 0.2434(6) 0.79902(18) 0.2799(5) 0.062(3) Uani 1 1 d G . .
H2*2 H 0.2218 0.8155 0.3448 0.074 Uiso 1 1 calc R . .
C3*2 C 0.3408(6) 0.7728(2) 0.2869(6) 0.069(3) Uani 1 1 d G . .
H3*2 H 0.3844 0.7716 0.3564 0.083 Uiso 1 1 calc R . .
C4*2 C 0.3730(5) 0.74815(19) 0.1898(8) 0.088(4) Uani 1 1 d G . .
H4*2 H 0.4382 0.7306 0.1945 0.105 Uiso 1 1 calc R . .
C5*2 C 0.3078(7) 0.7498(2) 0.0859(6) 0.091(4) Uani 1 1 d G . .
H5*2 H 0.3293 0.7334 0.021 0.109 Uiso 1 1 calc R . .
C6*2 C 0.2103(6) 0.7761(2) 0.0789(5) 0.078(3) Uani 1 1 d G . .
H6*2 H 0.1667 0.7772 0.0094 0.093 Uiso 1 1 calc R . .
C1*2 C 0.1782(5) 0.80068(17) 0.1759(6) 0.050(2) Uani 1 1 d G . .
C2*3 C 0.5812(6) 0.9218(2) 0.0244(7) 0.081(3) Uani 1 1 d G . .
H2*3 H 0.5925 0.9501 0.0445 0.097 Uiso 1 1 calc R . .
C3*3 C 0.6518(5) 0.9028(3) -0.0610(7) 0.116(5) Uani 1 1 d G . .
H3*3 H 0.7103 0.9185 -0.0979 0.139 Uiso 1 1 calc R . .
C4*3 C 0.6349(7) 0.8605(3) -0.0911(6) 0.115(6) Uani 1 1 d G . .
H4*3 H 0.6822 0.8478 -0.1482 0.138 Uiso 1 1 calc R . .
C5*3 C 0.5475(8) 0.8371(2) -0.0358(7) 0.107(5) Uani 1 1 d G . .
H5*3 H 0.5362 0.8087 -0.056 0.128 Uiso 1 1 calc R . .
C6*3 C 0.4769(6) 0.8560(2) 0.0495(6) 0.075(3) Uani 1 1 d G . .
H6*3 H 0.4184 0.8403 0.0865 0.09 Uiso 1 1 calc R . .
C1*3 C 0.4938(5) 0.8983(2) 0.0796(5) 0.055(2) Uani 1 1 d G . .
C2*4 C 0.7060(6) 0.91791(19) 0.6081(6) 0.071(3) Uani 1 1 d G . .
H2*4 H 0.6498 0.9384 0.5917 0.085 Uiso 1 1 calc R . .
C3*4 C 0.8115(7) 0.9296(2) 0.6600(6) 0.088(4) Uani 1 1 d G . .
H3*4 H 0.8258 0.9579 0.6783 0.105 Uiso 1 1 calc R . .
C4*4 C 0.8956(5) 0.8989(3) 0.6845(6) 0.101(4) Uani 1 1 d G . .
H4*4 H 0.9662 0.9068 0.7192 0.121 Uiso 1 1 calc R . .
C5*4 C 0.8742(5) 0.8566(3) 0.6571(7) 0.096(4) Uani 1 1 d G . .
H5*4 H 0.9304 0.8361 0.6735 0.116 Uiso 1 1 calc R . .
C6*4 C 0.7687(6) 0.84496(18) 0.6052(6) 0.071(3) Uani 1 1 d G . .
H6*4 H 0.7544 0.8166 0.5869 0.085 Uiso 1 1 calc R . .
C1*4 C 0.6846(5) 0.8756(2) 0.5807(6) 0.051(2) Uani 1 1 d G . .
C2*5 C 0.3833(6) 0.91788(17) 0.6072(6) 0.067(3) Uani 1 1 d G . .
H2*5 H 0.4129 0.938 0.5547 0.081 Uiso 1 1 calc R . .
C3*5 C 0.2909(6) 0.92837(19) 0.6818(7) 0.084(4) Uani 1 1 d G . .
H3*5 H 0.2587 0.9555 0.6792 0.1 Uiso 1 1 calc R . .
C4*5 C 0.2467(5) 0.8984(3) 0.7604(6) 0.078(3) Uani 1 1 d G . .
H4*5 H 0.1849 0.9054 0.8103 0.094 Uiso 1 1 calc R . .
C5*5 C 0.2949(6) 0.8579(2) 0.7643(6) 0.101(4) Uani 1 1 d G . .
H5*5 H 0.2653 0.8378 0.8168 0.121 Uiso 1 1 calc R . .
C6*5 C 0.3873(6) 0.84740(16) 0.6897(6) 0.078(3) Uani 1 1 d G . .
H6*5 H 0.4195 0.8203 0.6923 0.093 Uiso 1 1 calc R . .
C1*5 C 0.4315(5) 0.87740(19) 0.6112(5) 0.046(2) Uani 1 1 d G . .

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 0.0365(6) 0.0509(7) 0.0778(9) -0.0049(7) 0.0094(8) 0.0006(7)
P1 0.0476(13) 0.0536(14) 0.0514(14) -0.0053(13) 0.0016(13) -0.0063(12)
P2 0.0346(11) 0.0534(14) 0.0497(15) 0.0056(12) 0.0026(11) -0.0046(11)
P3 0.0422(13) 0.0523(14) 0.0457(14) -0.0013(12) 0.0012(12) -0.0017(12)
B1 0.088(11) 0.095(9) 0.055(7) -0.006(7) -0.003(7) -0.024(8)
B2 0.049(6) 0.073(7) 0.100(10) 0.020(8) -0.011(8) -0.013(6)
O1 0.068(4) 0.050(3) 0.072(4) -0.013(3) 0.008(4) -0.005(3)
C1 0.037(4) 0.047(5) 0.048(5) -0.002(4) 0.005(5) 0.007(4)
C2 0.034(4) 0.048(5) 0.049(6) -0.006(5) -0.006(5) -0.001(4)
C3 0.044(5) 0.064(6) 0.058(6) -0.016(6) 0.005(5) -0.006(5)
C4 0.053(6) 0.068(6) 0.050(5) -0.006(5) 0.015(5) 0.003(5)
C5 0.042(5) 0.057(6) 0.060(6) -0.008(5) 0.006(5) -0.010(4)
C6 0.064(8) 0.102(10) 0.103(11) 0.006(9) 0.003(8) 0.039(8)
C7 0.064(7) 0.059(6) 0.123(11) 0.000(8) 0.003(9) 0.014(6)
C8 0.116(12) 0.109(11) 0.114(11) 0.020(10) 0.055(11) 0.052(10)
C9 0.040(8) 0.084(12) 0.36(4) 0.03(2) 0.001(16) 0.005(8)
C10 0.089(14) 0.113(15) 0.22(2) -0.078(17) -0.096(14) 0.054(12)
C11 0.038(5) 0.058(5) 0.047(5) -0.004(5) 0.000(5) 0.003(4)
C12 0.047(6) 0.080(7) 0.056(6) 0.009(5) -0.001(5) 0.007(5)
C13 0.041(5) 0.065(6) 0.039(5) 0.003(5) 0.006(4) -0.005(4)
C14 0.041(5) 0.060(6) 0.053(6) 0.005(5) 0.007(5) -0.005(4)
C2*1 0.057(6) 0.052(6) 0.087(8) 0.007(6) -0.003(6) -0.001(5)
C3*1 0.053(6) 0.079(8) 0.101(10) -0.018(8) 0.015(7) -0.009(6)
C4*1 0.085(9) 0.075(8) 0.090(9) 0.007(7) 0.035(8) -0.018(7)
C5*1 0.088(9) 0.081(8) 0.095(9) 0.019(7) 0.022(8) -0.014(7)
C6*1 0.058(6) 0.070(6) 0.076(7) 0.007(6) 0.001(6) -0.008(6)
C1*1 0.053(6) 0.036(4) 0.057(6) -0.012(5) 0.012(5) -0.009(4)
C2*2 0.060(6) 0.057(6) 0.069(7) -0.007(6) 0.007(6) -0.001(5)
C3*2 0.064(7) 0.058(6) 0.087(8) 0.000(6) 0.000(7) 0.010(5)
C4*2 0.081(8) 0.055(6) 0.127(11) -0.008(8) 0.016(9) 0.016(6)
C5*2 0.087(9) 0.081(8) 0.104(10) -0.039(8) 0.013(8) 0.019(7)
C6*2 0.083(8) 0.073(7) 0.077(8) -0.035(7) 0.001(7) 0.002(7)
C1*2 0.050(5) 0.038(5) 0.061(6) -0.011(5) 0.006(5) -0.015(4)
C2*3 0.046(6) 0.135(10) 0.061(7) 0.026(7) 0.013(6) 0.004(7)
C3*3 0.061(8) 0.208(17) 0.078(10) 0.027(11) 0.023(8) 0.024(10)
C4*3 0.076(10) 0.225(18) 0.045(7) 0.010(10) 0.018(7) 0.068(11)
C5*3 0.102(10) 0.140(11) 0.077(8) -0.011(9) 0.012(8) 0.058(10)
C6*3 0.071(8) 0.091(8) 0.064(7) -0.003(6) 0.005(6) 0.026(7)
C1*3 0.038(5) 0.082(7) 0.045(5) 0.015(5) 0.007(5) 0.004(6)
C2*4 0.063(7) 0.082(8) 0.067(7) -0.008(7) -0.005(6) -0.010(6)
C3*4 0.062(7) 0.131(10) 0.070(7) -0.006(8) -0.001(6) -0.030(8)
C4*4 0.045(7) 0.165(13) 0.093(10) 0.016(10) 0.000(7) -0.025(8)
C5*4 0.043(7) 0.162(13) 0.084(9) 0.043(9) -0.005(6) 0.017(8)
C6*4 0.057(7) 0.094(8) 0.063(7) 0.013(6) 0.008(6) 0.014(6)
C1*4 0.048(6) 0.063(6) 0.042(5) -0.001(5) 0.005(5) -0.004(5)
C2*5 0.072(7) 0.058(6) 0.073(7) 0.004(6) 0.022(6) -0.003(6)
C3*5 0.090(8) 0.077(8) 0.084(8) -0.015(7) 0.033(7) 0.012(7)
C4*5 0.057(6) 0.118(9) 0.060(7) -0.009(7) 0.014(6) 0.008(7)
C5*5 0.094(9) 0.102(9) 0.106(10) 0.017(8) 0.063(9) 0.006(7)
C6*5 0.079(7) 0.072(7) 0.082(8) 0.015(6) 0.034(7) -0.001(6)
C1*5 0.035(5) 0.055(5) 0.049(5) 0.001(5) -0.002(4) -0.003(4)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C9 2.008(14) . ?
Fe1 C10 2.014(15) . ?
Fe1 C7 2.024(10) . ?
Fe1 C5 2.023(9) . ?
Fe1 C8 2.029(12) . ?
Fe1 C6 2.033(12) . ?
Fe1 C4 2.037(9) . ?
Fe1 C1 2.039(8) . ?
Fe1 C3 2.047(9) . ?
Fe1 C2 2.076(8) . ?
P1 C1 1.793(9) . ?
P1 C1*1 1.819(5) . ?
P1 C1*2 1.826(5) . ?
P1 B1 1.923(12) . ?
P2 C1*3 1.802(6) . ?
P2 C13 1.811(8) . ?
P2 C11 1.848(9) . ?
P2 B2 1.910(11) . ?
P3 O1 1.470(6) . ?
P3 C1*5 1.806(5) . ?
P3 C14 1.814(9) . ?
P3 C1*4 1.815(6) . ?
C1 C5 1.426(12) . ?
C1 C2 1.440(11) . ?
C2 C3 1.438(12) . ?
C2 C11 1.505(12) . ?
C3 C4 1.412(12) . ?
C4 C5 1.400(11) . ?
C6 C7 1.354(17) . ?
C6 C10 1.41(2) . ?
C7 C8 1.356(17) . ?
C8 C9 1.36(2) . ?
C9 C10 1.32(3) . ?
C11 C12 1.551(11) . ?
C13 C14 1.519(11) . ?
C2*1 C3*1 1.39 . ?
C2*1 C1*1 1.39 . ?
C3*1 C4*1 1.39 . ?
C4*1 C5*1 1.39 . ?
C5*1 C6*1 1.39 . ?
C6*1 C1*1 1.39 . ?
C2*2 C3*2 1.39 . ?
C2*2 C1*2 1.39 . ?
C3*2 C4*2 1.39 . ?
C4*2 C5*2 1.39 . ?
C5*2 C6*2 1.39 . ?
C6*2 C1*2 1.39 . ?
C2*3 C3*3 1.39 . ?
C2*3 C1*3 1.39 . ?
C3*3 C4*3 1.39 . ?
C4*3 C5*3 1.39 . ?
C5*3 C6*3 1.39 . ?
C6*3 C1*3 1.39 . ?
C2*4 C3*4 1.39 . ?
C2*4 C1*4 1.39 . ?
C3*4 C4*4 1.39 . ?
C4*4 C5*4 1.39 . ?
C5*4 C6*4 1.39 . ?
C6*4 C1*4 1.39 . ?
C2*5 C3*5 1.39 . ?
C2*5 C1*5 1.39 . ?
C3*5 C4*5 1.39 . ?
C4*5 C5*5 1.39 . ?
C5*5 C6*5 1.39 . ?
C6*5 C1*5 1.39 . ?

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
C9 Fe1 C10 38.3(8) . . ?
C9 Fe1 C7 64.4(6) . . ?
C10 Fe1 C7 66.9(6) . . ?
C9 Fe1 C5 108.7(7) . . ?
C10 Fe1 C5 126.5(7) . . ?
C7 Fe1 C5 151.2(5) . . ?
C9 Fe1 C8 39.4(7) . . ?
C10 Fe1 C8 67.2(7) . . ?
C7 Fe1 C8 39.1(5) . . ?
C5 Fe1 C8 117.2(5) . . ?
C9 Fe1 C6 64.7(8) . . ?
C10 Fe1 C6 40.8(6) . . ?
C7 Fe1 C6 39.0(5) . . ?
C5 Fe1 C6 166.2(6) . . ?
C8 Fe1 C6 66.2(6) . . ?
C9 Fe1 C4 123.7(9) . . ?
C10 Fe1 C4 160.0(8) . . ?
C7 Fe1 C4 117.8(5) . . ?
C5 Fe1 C4 40.3(3) . . ?
C8 Fe1 C4 103.5(5) . . ?
C6 Fe1 C4 153.4(6) . . ?
C9 Fe1 C1 123.4(6) . . ?
C10 Fe1 C1 111.5(6) . . ?
C7 Fe1 C1 166.4(5) . . ?
C5 Fe1 C1 41.1(3) . . ?
C8 Fe1 C1 154.1(6) . . ?
C6 Fe1 C1 131.0(5) . . ?
C4 Fe1 C1 68.7(3) . . ?
C9 Fe1 C3 159.1(9) . . ?
C10 Fe1 C3 159.4(8) . . ?
C7 Fe1 C3 107.8(4) . . ?
C5 Fe1 C3 68.1(4) . . ?
C8 Fe1 C3 122.1(6) . . ?
C6 Fe1 C3 122.6(5) . . ?
C4 Fe1 C3 40.5(3) . . ?
C1 Fe1 C3 68.7(4) . . ?
C9 Fe1 C2 159.1(9) . . ?
C10 Fe1 C2 125.6(7) . . ?
C7 Fe1 C2 128.0(4) . . ?
C5 Fe1 C2 68.7(3) . . ?
C8 Fe1 C2 160.9(6) . . ?
C6 Fe1 C2 112.8(4) . . ?
C4 Fe1 C2 68.5(4) . . ?
C1 Fe1 C2 40.9(3) . . ?
C3 Fe1 C2 40.8(3) . . ?
C1 P1 C1*1 104.9(3) . . ?
C1 P1 C1*2 104.4(3) . . ?
C1*1 P1 C1*2 105.8(3) . . ?
C1 P1 B1 117.5(5) . . ?
C1*1 P1 B1 111.5(5) . . ?
C1*2 P1 B1 111.9(5) . . ?
C1*3 P2 C13 103.6(4) . . ?
C1*3 P2 C11 104.8(4) . . ?
C13 P2 C11 106.3(4) . . ?
C1*3 P2 B2 113.2(5) . . ?
C13 P2 B2 111.6(5) . . ?
C11 P2 B2 116.3(5) . . ?
O1 P3 C1*5 111.8(3) . . ?
O1 P3 C14 113.7(4) . . ?
C1*5 P3 C14 106.5(4) . . ?
O1 P3 C1*4 113.0(4) . . ?
C1*5 P3 C1*4 107.3(3) . . ?
C14 P3 C1*4 103.9(4) . . ?
C5 C1 C2 107.6(8) . . ?
C5 C1 P1 125.8(6) . . ?
C2 C1 P1 126.5(6) . . ?
C5 C1 Fe1 68.9(5) . . ?
C2 C1 Fe1 70.9(4) . . ?
P1 C1 Fe1 127.3(4) . . ?
C3 C2 C1 106.5(8) . . ?
C3 C2 C11 126.6(7) . . ?
C1 C2 C11 126.3(7) . . ?
C3 C2 Fe1 68.5(5) . . ?
C1 C2 Fe1 68.2(4) . . ?
C11 C2 Fe1 135.0(6) . . ?
C4 C3 C2 108.7(8) . . ?
C4 C3 Fe1 69.4(5) . . ?
C2 C3 Fe1 70.7(5) . . ?
C5 C4 C3 108.3(8) . . ?
C5 C4 Fe1 69.3(5) . . ?
C3 C4 Fe1 70.1(5) . . ?
C4 C5 C1 108.9(8) . . ?
C4 C5 Fe1 70.3(5) . . ?
C1 C5 Fe1 70.1(5) . . ?
C7 C6 C10 107.3(15) . . ?
C7 C6 Fe1 70.1(7) . . ?
C10 C6 Fe1 68.9(9) . . ?
C6 C7 C8 110.0(13) . . ?
C6 C7 Fe1 70.9(7) . . ?
C8 C7 Fe1 70.7(7) . . ?
C7 C8 C9 104.6(15) . . ?
C7 C8 Fe1 70.3(7) . . ?
C9 C8 Fe1 69.4(8) . . ?
C10 C9 C8 113.2(19) . . ?
C10 C9 Fe1 71.1(9) . . ?
C8 C9 Fe1 71.1(9) . . ?
C9 C10 C6 104.7(17) . . ?
C9 C10 Fe1 70.6(11) . . ?
C6 C10 Fe1 70.3(8) . . ?
C2 C11 C12 115.2(7) . . ?
C2 C11 P2 111.7(6) . . ?
C12 C11 P2 109.0(6) . . ?
C14 C13 P2 113.0(6) . . ?
C13 C14 P3 112.9(6) . . ?
C3*1 C2*1 C1*1 120 . . ?
C2*1 C3*1 C4*1 120 . . ?
C5*1 C4*1 C3*1 120 . . ?
C4*1 C5*1 C6*1 120 . . ?
C1*1 C6*1 C5*1 120 . . ?
C6*1 C1*1 C2*1 120 . . ?
C6*1 C1*1 P1 120.9(4) . . ?
C2*1 C1*1 P1 119.0(4) . . ?
C3*2 C2*2 C1*2 120 . . ?
C2*2 C3*2 C4*2 120 . . ?
C5*2 C4*2 C3*2 120 . . ?
C4*2 C5*2 C6*2 120 . . ?
C1*2 C6*2 C5*2 120 . . ?
C6*2 C1*2 C2*2 120 . . ?
C6*2 C1*2 P1 118.5(4) . . ?
C2*2 C1*2 P1 121.4(4) . . ?
C3*3 C2*3 C1*3 120 . . ?
C2*3 C3*3 C4*3 120 . . ?
C5*3 C4*3 C3*3 120 . . ?
C4*3 C5*3 C6*3 120 . . ?
C5*3 C6*3 C1*3 120 . . ?
C6*3 C1*3 C2*3 120 . . ?
C6*3 C1*3 P2 120.4(4) . . ?
C2*3 C1*3 P2 119.6(4) . . ?
C3*4 C2*4 C1*4 120 . . ?
C4*4 C3*4 C2*4 120 . . ?
C5*4 C4*4 C3*4 120 . . ?
C4*4 C5*4 C6*4 120 . . ?
C1*4 C6*4 C5*4 120 . . ?
C6*4 C1*4 C2*4 120 . . ?
C6*4 C1*4 P3 119.1(4) . . ?
C2*4 C1*4 P3 120.9(4) . . ?
C3*5 C2*5 C1*5 120 . . ?
C4*5 C3*5 C2*5 120 . . ?
C3*5 C4*5 C5*5 120 . . ?
C4*5 C5*5 C6*5 120 . . ?
C1*5 C6*5 C5*5 120 . . ?
C6*5 C1*5 C2*5 120 . . ?
C6*5 C1*5 P3 116.0(4) . . ?
C2*5 C1*5 P3 123.9(4) . . ?


data_(R,S,S)-P3chir
_database_code_CSD                  184406

_audit_creation_date            2002-09-19T08:53:14-00:00
_audit_creation_method         'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic
;
(R)-1-[(S)-2-diphenylphosphino)ferrocenyl]-ethyl-(S)-[phenylphosphin-2-
(diphenylphosphino)ethane]
;
_chemical_formula_sum                   'C44 H41 Fe P3'
_chemical_formula_weight                718.53

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_space_group_name_H-M          P212121  
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                          12.117(2)
_cell_length_b                          15.381(9)
_cell_length_c                          19.922(5)
_cell_angle_alpha                       90.00
_cell_angle_beta                        90.000
_cell_angle_gamma                       90.00
_cell_volume                            3713(2)
_cell_formula_units_Z                   4
_cell_measurement_temperature           293(2)

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max                 0.43
_exptl_crystal_size_mid                 0.13
_exptl_crystal_size_min                 0.13
_exptl_crystal_density_diffrn           1.285
_exptl_crystal_density_method           'not measured'
_exptl_crystal_F_000                    1504
_exptl_special_details
;
?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu           0.566
_exptl_absorpt_factor_muR               0.071
_exptl_absorpt_correction_type          psi-scan
_exptl_absorpt_process_details
;
North A.C.T., Phillips D.C. & Mathews F.S. (1968) Acta. Cryst. A24, 351
Number of psi-scan sets used was   3
Theta correction was applied.
Averaged transmission function was used.
No Fourier smoothing was applied.
;
_exptl_absorpt_correction_T_min         0.3789
_exptl_absorpt_correction_T_max         0.9311
_exptl_absorpt_correction_T_ave         0.766

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature             293(2)
_diffrn_radiation_wavelength            0.71073
_diffrn_radiation_type                  MoK\a
_diffrn_radiation_monochromator         graphite
_diffrn_reflns_av_unetI/netI            0.0901
_diffrn_reflns_number                   2729
_diffrn_reflns_limit_h_min              0
_diffrn_reflns_limit_h_max              13
_diffrn_reflns_limit_k_min              0
_diffrn_reflns_limit_k_max              16
_diffrn_reflns_limit_l_min              0
_diffrn_reflns_limit_l_max              21
_diffrn_reflns_theta_min                2.04
_diffrn_reflns_theta_max                22.46
_diffrn_reflns_theta_full               22.46
_diffrn_measured_fraction_theta_full	0.998
_diffrn_measured_fraction_theta_max	0.998
_reflns_number_total                    2729
_reflns_number_gt                       1804
_reflns_threshold_expression            >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_structure_refinement         'SHELXL-97 (Sheldrick, 1997)'

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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^)+(0.0790P)^2^+4.2461P] 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_number_reflns                2729
_refine_ls_number_parameters            376
_refine_ls_number_restraints            0
_refine_ls_R_factor_all                 0.1179
_refine_ls_R_factor_gt                  0.0493
_refine_ls_wR_factor_ref                0.1423
_refine_ls_wR_factor_gt                 0.1124
_refine_ls_goodness_of_fit_ref          0.88
_refine_ls_restrained_S_all             0.88
_refine_ls_shift/su_max                 0.007
_refine_ls_shift/su_mean                0
_refine_ls_abs_structure_details
'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack          0.01(5)
_refine_diff_density_max                0.239
_refine_diff_density_min                -0.217
_refine_diff_density_rms                0.053

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.35269(12) 1.09915(9) 0.65338(7) 0.0514(4) Uani 1 1 d . . .
P3 P 0.6126(2) 0.77354(18) 0.49780(15) 0.0586(8) Uani 1 1 d . . .
P2 P 0.6498(2) 0.85549(17) 0.71293(13) 0.0551(7) Uani 1 1 d . . .
P1 P 0.5304(2) 1.27850(17) 0.64553(14) 0.0558(7) Uani 1 1 d . . .
C1 C 0.4597(7) 1.1912(6) 0.6894(4) 0.040(2) Uani 1 1 d . . .
C2 C 0.3559(8) 1.1991(6) 0.7212(4) 0.047(2) Uani 1 1 d . . .
C3 C 0.3326(9) 1.1187(6) 0.7530(5) 0.057(3) Uani 1 1 d . . .
H3 H 0.2695 1.1057 0.7776 0.093(14) Uiso 1 1 calc R . .
C4 C 0.4218(9) 1.0620(7) 0.7408(6) 0.063(3) Uani 1 1 d . . .
H4 H 0.4271 1.0051 0.7563 0.093(14) Uiso 1 1 calc R . .
C5 C 0.5005(8) 1.1043(6) 0.7021(5) 0.052(3) Uani 1 1 d . . .
H5 H 0.567 1.0811 0.6871 0.093(14) Uiso 1 1 calc R . .
C6 C 0.3043(13) 1.1223(8) 0.5557(6) 0.085(4) Uani 1 1 d . . .
H6 H 0.3148 1.1733 0.5315 0.093(14) Uiso 1 1 calc R . .
C7 C 0.2137(11) 1.1016(8) 0.5957(6) 0.073(3) Uani 1 1 d . . .
H7 H 0.1532 1.1376 0.6028 0.093(14) Uiso 1 1 calc R . .
C8 C 0.2269(11) 1.0199(8) 0.6232(6) 0.080(4) Uani 1 1 d . . .
H8 H 0.1774 0.9915 0.6513 0.093(14) Uiso 1 1 calc R . .
C9 C 0.3287(11) 0.9877(8) 0.6007(6) 0.085(4) Uani 1 1 d . . .
H9 H 0.3589 0.9339 0.6116 0.093(14) Uiso 1 1 calc R . .
C10 C 0.3772(11) 1.0506(10) 0.5592(6) 0.084(4) Uani 1 1 d . . .
H10 H 0.4451 1.046 0.5377 0.093(14) Uiso 1 1 calc R . .
C11 C 0.7157(7) 0.7801(6) 0.7749(5) 0.053(3) Uani 1 1 d . . .
H11 H 0.7115 0.8086 0.8189 0.080(12) Uiso 1 1 calc R . .
C12 C 0.8389(8) 0.7594(7) 0.7619(6) 0.076(3) Uani 1 1 d . . .
H12A H 0.866 0.7218 0.7967 0.080(12) Uiso 1 1 calc R . .
H12B H 0.8807 0.8124 0.7618 0.080(12) Uiso 1 1 calc R . .
H12C H 0.8465 0.7311 0.7192 0.080(12) Uiso 1 1 calc R . .
C13 C 0.6621(8) 0.7913(6) 0.6359(5) 0.065(3) Uani 1 1 d . . .
H13A H 0.7396 0.7821 0.6258 0.080(12) Uiso 1 1 calc R . .
H13B H 0.6283 0.7348 0.6428 0.080(12) Uiso 1 1 calc R . .
C14 C 0.6057(9) 0.8374(6) 0.5755(5) 0.064(3) Uani 1 1 d . . .
H14A H 0.6411 0.8931 0.5682 0.080(12) Uiso 1 1 calc R . .
H14B H 0.5289 0.8482 0.5865 0.080(12) Uiso 1 1 calc R . .
C2*1 C 0.7509(7) 1.3248(4) 0.6701(3) 0.077(4) Uani 1 1 d G . .
H2*1 H 0.7528 1.3383 0.6246 0.092 Uiso 1 1 calc R . .
C3*1 C 0.8439(5) 1.3378(4) 0.7097(5) 0.087(4) Uani 1 1 d G . .
H3*1 H 0.9081 1.36 0.6906 0.105 Uiso 1 1 calc R . .
C4*1 C 0.8410(5) 1.3177(5) 0.7776(5) 0.078(3) Uani 1 1 d G . .
H4*1 H 0.9032 1.3263 0.8041 0.094 Uiso 1 1 calc R . .
C5*1 C 0.7450(7) 1.2845(5) 0.8061(3) 0.071(3) Uani 1 1 d G . .
H5*1 H 0.7431 1.271 0.8516 0.085 Uiso 1 1 calc R . .
C6*1 C 0.6520(5) 1.2715(4) 0.7665(3) 0.057(3) Uani 1 1 d G . .
H6*1 H 0.5878 1.2493 0.7855 0.068 Uiso 1 1 calc R . .
C1*1 C 0.6549(5) 1.2917(4) 0.6985(3) 0.056(3) Uani 1 1 d G . .
C2*2 C 0.5394(7) 1.2388(5) 0.5105(5) 0.089(4) Uani 1 1 d G . .
H2*2 H 0.4818 1.2786 0.5079 0.107 Uiso 1 1 calc R . .
C3*2 C 0.5760(9) 1.1969(7) 0.4528(3) 0.126(7) Uani 1 1 d G . .
H3*2 H 0.5429 1.2086 0.4117 0.152 Uiso 1 1 calc R . .
C4*2 C 0.6622(10) 1.1374(7) 0.4566(4) 0.139(8) Uani 1 1 d G . .
H4*2 H 0.6867 1.1093 0.418 0.167 Uiso 1 1 calc R . .
C5*2 C 0.7118(7) 1.1199(5) 0.5181(6) 0.120(5) Uani 1 1 d G . .
H5*2 H 0.7694 1.0801 0.5206 0.144 Uiso 1 1 calc R . .
C6*2 C 0.6752(7) 1.1618(6) 0.5757(4) 0.081(4) Uani 1 1 d G . .
H6*2 H 0.7083 1.1501 0.6168 0.097 Uiso 1 1 calc R . .
C1*2 C 0.5890(7) 1.2213(5) 0.5719(3) 0.064(3) Uani 1 1 d G . .
C2*3 C 0.8379(6) 0.9367(5) 0.6514(3) 0.074(3) Uani 1 1 d G . .
H2*3 H 0.84 0.8911 0.6207 0.089 Uiso 1 1 calc R . .
C3*3 C 0.9144(6) 1.0038(6) 0.6470(4) 0.095(4) Uani 1 1 d G . .
H3*3 H 0.9678 1.0031 0.6135 0.114 Uiso 1 1 calc R . .
C4*3 C 0.9112(7) 1.0719(5) 0.6928(5) 0.107(5) Uani 1 1 d G . .
H4*3 H 0.9624 1.1168 0.6899 0.128 Uiso 1 1 calc R . .
C5*3 C 0.8314(8) 1.0730(4) 0.7430(5) 0.102(5) Uani 1 1 d G . .
H5*3 H 0.8293 1.1186 0.7736 0.122 Uiso 1 1 calc R . .
C6*3 C 0.7549(6) 1.0059(5) 0.7473(3) 0.072(3) Uani 1 1 d G . .
H6*3 H 0.7015 1.0066 0.7808 0.087 Uiso 1 1 calc R . .
C1*3 C 0.7581(5) 0.9378(4) 0.7015(4) 0.048(2) Uani 1 1 d G . .
C2*4 C 0.5646(5) 0.9078(5) 0.4134(4) 0.107(5) Uani 1 1 d G . .
H2*4 H 0.6409 0.9142 0.4132 0.128 Uiso 1 1 calc R . .
C3*4 C 0.4989(7) 0.9658(4) 0.3778(4) 0.122(6) Uani 1 1 d G . .
H3*4 H 0.5313 1.011 0.3538 0.146 Uiso 1 1 calc R . .
C4*4 C 0.3848(7) 0.9563(4) 0.3781(4) 0.070(3) Uani 1 1 d G . .
H4*4 H 0.3409 0.9952 0.3543 0.084 Uiso 1 1 calc R . .
C5*4 C 0.3364(4) 0.8888(6) 0.4139(4) 0.082(4) Uani 1 1 d G . .
H5*4 H 0.2601 0.8825 0.4141 0.098 Uiso 1 1 calc R . .
C6*4 C 0.4021(6) 0.8308(4) 0.4495(3) 0.082(4) Uani 1 1 d G . .
H6*4 H 0.3697 0.7857 0.4735 0.098 Uiso 1 1 calc R . .
C1*4 C 0.5162(6) 0.8403(4) 0.4492(3) 0.052(3) Uani 1 1 d G . .
C2*5 C 0.4455(6) 0.6771(5) 0.5667(4) 0.067(3) Uani 1 1 d G . .
H2*5 H 0.4146 0.7298 0.5798 0.08 Uiso 1 1 calc R . .
C3*5 C 0.4017(5) 0.5994(6) 0.5904(3) 0.083(4) Uani 1 1 d G . .
H3*5 H 0.3415 0.6001 0.6193 0.1 Uiso 1 1 calc R . .
C4*5 C 0.4478(7) 0.5207(5) 0.5707(4) 0.088(4) Uani 1 1 d G . .
H4*5 H 0.4186 0.4687 0.5866 0.105 Uiso 1 1 calc R . .
C5*5 C 0.5378(8) 0.5196(4) 0.5274(5) 0.089(4) Uani 1 1 d G . .
H5*5 H 0.5686 0.467 0.5143 0.107 Uiso 1 1 calc R . .
C6*5 C 0.5815(5) 0.5973(6) 0.5037(3) 0.083(4) Uani 1 1 d G . .
H6*5 H 0.6417 0.5966 0.4748 0.099 Uiso 1 1 calc R . .
C1*5 C 0.5354(6) 0.6761(4) 0.5234(3) 0.051(3) Uani 1 1 d G . .

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 0.0553(8) 0.0439(7) 0.0550(8) -0.0026(8) -0.0031(8) -0.0072(8)
P3 0.0526(17) 0.0648(19) 0.0585(16) 0.0022(18) 0.0014(14) 0.0008(15)
P2 0.0522(16) 0.0507(15) 0.0622(17) 0.0016(14) -0.0052(16) -0.0041(15)
P1 0.0604(17) 0.0498(15) 0.0573(17) 0.0059(15) 0.0078(15) -0.0066(14)
C1 0.036(5) 0.044(6) 0.040(5) -0.002(4) 0.002(4) 0.000(5)
C2 0.049(6) 0.049(6) 0.043(5) -0.001(5) -0.009(5) -0.012(6)
C3 0.058(7) 0.054(7) 0.059(6) 0.006(5) 0.005(6) -0.017(6)
C4 0.063(7) 0.056(7) 0.068(7) 0.016(6) -0.006(6) 0.003(6)
C5 0.057(6) 0.042(6) 0.056(6) 0.005(6) -0.002(5) 0.000(6)
C6 0.125(13) 0.064(9) 0.067(9) 0.011(7) -0.033(9) -0.023(9)
C7 0.086(9) 0.061(8) 0.073(8) -0.003(7) -0.025(7) -0.001(8)
C8 0.071(9) 0.064(8) 0.104(10) -0.015(8) -0.012(8) -0.024(7)
C9 0.098(11) 0.062(8) 0.096(10) -0.038(8) -0.018(9) 0.009(8)
C10 0.083(10) 0.109(11) 0.059(8) -0.032(8) 0.005(7) -0.033(9)
C11 0.046(6) 0.055(6) 0.058(6) -0.003(6) 0.001(5) -0.009(5)
C12 0.059(7) 0.093(9) 0.078(8) 0.011(7) 0.000(7) -0.006(7)
C13 0.068(7) 0.051(6) 0.076(7) -0.004(6) -0.027(6) -0.003(6)
C14 0.087(8) 0.046(6) 0.059(7) 0.002(5) -0.017(6) -0.002(6)
C2*1 0.069(8) 0.059(7) 0.104(10) 0.018(7) 0.015(8) -0.011(6)
C3*1 0.057(8) 0.065(7) 0.140(12) -0.006(9) 0.021(9) -0.021(7)
C4*1 0.073(9) 0.060(7) 0.101(10) -0.016(7) -0.013(8) -0.019(7)
C5*1 0.064(7) 0.074(7) 0.076(7) -0.011(7) -0.008(7) -0.004(7)
C6*1 0.041(6) 0.061(6) 0.068(7) -0.012(6) 0.010(6) -0.008(6)
C1*1 0.057(6) 0.037(5) 0.073(7) -0.010(5) 0.017(6) -0.009(6)
C2*2 0.121(11) 0.079(8) 0.067(8) 0.023(7) 0.011(9) -0.039(8)
C3*2 0.22(2) 0.109(13) 0.054(9) -0.009(9) 0.015(11) -0.063(14)
C4*2 0.21(2) 0.108(13) 0.097(13) -0.019(10) 0.071(14) -0.070(14)
C5*2 0.130(13) 0.116(12) 0.113(12) -0.010(11) 0.047(11) -0.006(11)
C6*2 0.090(10) 0.076(8) 0.077(8) -0.016(7) 0.043(8) -0.009(8)
C1*2 0.080(8) 0.059(7) 0.054(7) 0.005(6) 0.009(6) -0.021(7)
C2*3 0.068(7) 0.082(8) 0.072(7) -0.015(7) 0.015(8) -0.016(7)
C3*3 0.067(8) 0.115(11) 0.102(10) -0.001(10) 0.015(8) -0.038(8)
C4*3 0.104(12) 0.084(10) 0.133(14) 0.003(10) -0.006(10) -0.035(9)
C5*3 0.088(10) 0.078(9) 0.139(13) -0.036(9) -0.016(10) -0.014(8)
C6*3 0.058(7) 0.080(8) 0.077(8) -0.015(8) -0.003(7) 0.001(6)
C1*3 0.051(6) 0.046(6) 0.047(6) -0.004(5) -0.006(5) 0.001(5)
C2*4 0.063(8) 0.120(11) 0.137(13) 0.071(11) 0.005(8) 0.011(9)
C3*4 0.086(11) 0.114(11) 0.166(15) 0.075(11) -0.004(11) -0.008(9)
C4*4 0.077(9) 0.059(7) 0.074(8) -0.005(6) -0.023(7) 0.010(6)
C5*4 0.060(7) 0.099(9) 0.086(9) 0.022(8) -0.020(7) 0.007(8)
C6*4 0.068(8) 0.108(10) 0.070(8) 0.034(8) -0.022(7) -0.040(8)
C1*4 0.065(7) 0.049(6) 0.042(6) -0.002(5) -0.002(5) -0.011(5)
C2*5 0.071(8) 0.057(7) 0.072(8) -0.002(6) 0.016(7) -0.004(6)
C3*5 0.067(7) 0.081(8) 0.102(10) 0.029(9) 0.018(7) -0.013(8)
C4*5 0.097(11) 0.055(8) 0.112(11) 0.015(8) -0.011(9) -0.009(8)
C5*5 0.103(11) 0.062(9) 0.102(11) -0.025(8) 0.001(9) 0.011(8)
C6*5 0.106(9) 0.054(7) 0.088(9) -0.014(8) 0.025(8) 0.018(8)
C1*5 0.058(7) 0.052(6) 0.043(6) 0.000(5) -0.004(5) -0.003(6)


#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C4 2.016(11) . ?
Fe1 C3 2.022(10) . ?
Fe1 C9 2.030(11) . ?
Fe1 C5 2.038(9) . ?
Fe1 C7 2.039(11) . ?
Fe1 C10 2.042(11) . ?
Fe1 C8 2.042(11) . ?
Fe1 C2 2.047(8) . ?
Fe1 C1 2.049(9) . ?
Fe1 C6 2.062(11) . ?
P3 C1*4 1.832(6) . ?
P3 C14 1.835(10) . ?
P3 C1*5 1.839(6) . ?
P2 C13 1.831(9) . ?
P2 C1*3 1.837(6) . ?
P2 C11 1.873(10) . ?
P1 C1 1.817(9) . ?
P1 C1*2 1.852(7) . ?
P1 C1*1 1.852(6) . ?
C1 C2 1.413(12) . ?
C1 C5 1.447(12) . ?
C2 C3 1.417(12) . ?
C2 C11 1.521(13) 4_656 ?
C3 C4 1.411(13) . ?
C4 C5 1.389(13) . ?
C6 C7 1.393(16) . ?
C6 C10 1.415(16) . ?
C7 C8 1.380(16) . ?
C8 C9 1.403(15) . ?
C9 C10 1.402(16) . ?
C11 C2 1.521(13) 4_646 ?
C11 C12 1.549(13) . ?
C13 C14 1.555(12) . ?
C2*1 C3*1 1.39 . ?
C2*1 C1*1 1.39 . ?
C3*1 C4*1 1.39 . ?
C4*1 C5*1 1.39 . ?
C5*1 C6*1 1.39 . ?
C6*1 C1*1 1.39 . ?
C2*2 C3*2 1.39 . ?
C2*2 C1*2 1.39 . ?
C3*2 C4*2 1.39 . ?
C4*2 C5*2 1.39 . ?
C5*2 C6*2 1.39 . ?
C6*2 C1*2 1.39 . ?
C2*3 C3*3 1.39 . ?
C2*3 C1*3 1.39 . ?
C3*3 C4*3 1.39 . ?
C4*3 C5*3 1.39 . ?
C5*3 C6*3 1.39 . ?
C6*3 C1*3 1.39 . ?
C2*4 C3*4 1.39 . ?
C2*4 C1*4 1.39 . ?
C3*4 C4*4 1.39 . ?
C4*4 C5*4 1.39 . ?
C5*4 C6*4 1.39 . ?
C6*4 C1*4 1.39 . ?
C2*5 C3*5 1.39 . ?
C2*5 C1*5 1.39 . ?
C3*5 C4*5 1.39 . ?
C4*5 C5*5 1.39 . ?
C5*5 C6*5 1.39 . ?
C6*5 C1*5 1.39 . ?

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
C4 Fe1 C3 40.9(4) . . ?
C4 Fe1 C9 105.4(5) . . ?
C3 Fe1 C9 128.0(5) . . ?
C4 Fe1 C5 40.1(4) . . ?
C3 Fe1 C5 68.5(4) . . ?
C9 Fe1 C5 113.8(5) . . ?
C4 Fe1 C7 146.6(5) . . ?
C3 Fe1 C7 116.8(5) . . ?
C9 Fe1 C7 66.8(5) . . ?
C5 Fe1 C7 173.3(5) . . ?
C4 Fe1 C10 129.0(5) . . ?
C3 Fe1 C10 166.9(5) . . ?
C9 Fe1 C10 40.3(4) . . ?
C5 Fe1 C10 108.9(5) . . ?
C7 Fe1 C10 67.0(5) . . ?
C4 Fe1 C8 113.3(5) . . ?
C3 Fe1 C8 106.7(5) . . ?
C9 Fe1 C8 40.3(4) . . ?
C5 Fe1 C8 145.0(5) . . ?
C7 Fe1 C8 39.5(5) . . ?
C10 Fe1 C8 67.6(5) . . ?
C4 Fe1 C2 68.6(4) . . ?
C3 Fe1 C2 40.7(3) . . ?
C9 Fe1 C2 167.9(5) . . ?
C5 Fe1 C2 68.9(4) . . ?
C7 Fe1 C2 112.0(4) . . ?
C10 Fe1 C2 151.5(5) . . ?
C8 Fe1 C2 131.1(5) . . ?
C4 Fe1 C1 68.3(4) . . ?
C3 Fe1 C1 68.3(4) . . ?
C9 Fe1 C1 148.7(5) . . ?
C5 Fe1 C1 41.5(3) . . ?
C7 Fe1 C1 135.0(4) . . ?
C10 Fe1 C1 118.9(4) . . ?
C8 Fe1 C1 171.0(5) . . ?
C2 Fe1 C1 40.4(3) . . ?
C4 Fe1 C6 169.1(6) . . ?
C3 Fe1 C6 150.0(5) . . ?
C9 Fe1 C6 67.5(5) . . ?
C5 Fe1 C6 133.8(5) . . ?
C7 Fe1 C6 39.7(4) . . ?
C10 Fe1 C6 40.3(5) . . ?
C8 Fe1 C6 67.2(5) . . ?
C2 Fe1 C6 119.9(4) . . ?
C1 Fe1 C6 113.0(4) . . ?
C1*4 P3 C14 96.7(4) . . ?
C1*4 P3 C1*5 106.2(4) . . ?
C14 P3 C1*5 100.3(4) . . ?
C13 P2 C1*3 102.1(4) . . ?
C13 P2 C11 100.6(4) . . ?
C1*3 P2 C11 101.8(4) . . ?
C1 P1 C1*2 102.2(4) . . ?
C1 P1 C1*1 101.0(4) . . ?
C1*2 P1 C1*1 101.0(4) . . ?
C2 C1 C5 107.7(8) . . ?
C2 C1 P1 124.9(7) . . ?
C5 C1 P1 127.3(7) . . ?
C2 C1 Fe1 69.7(5) . . ?
C5 C1 Fe1 68.8(5) . . ?
P1 C1 Fe1 129.8(5) . . ?
C1 C2 C3 107.7(9) . . ?
C1 C2 C11 126.9(8) . 4_656 ?
C3 C2 C11 125.3(9) . 4_656 ?
C1 C2 Fe1 69.9(5) . . ?
C3 C2 Fe1 68.7(5) . . ?
C11 C2 Fe1 129.6(6) 4_656 . ?
C4 C3 C2 108.0(9) . . ?
C4 C3 Fe1 69.3(6) . . ?
C2 C3 Fe1 70.6(5) . . ?
C5 C4 C3 109.4(9) . . ?
C5 C4 Fe1 70.8(6) . . ?
C3 C4 Fe1 69.8(6) . . ?
C4 C5 C1 107.2(9) . . ?
C4 C5 Fe1 69.1(6) . . ?
C1 C5 Fe1 69.7(5) . . ?
C7 C6 C10 106.6(11) . . ?
C7 C6 Fe1 69.2(7) . . ?
C10 C6 Fe1 69.0(7) . . ?
C8 C7 C6 110.1(12) . . ?
C8 C7 Fe1 70.4(7) . . ?
C6 C7 Fe1 71.1(7) . . ?
C7 C8 C9 107.3(12) . . ?
C7 C8 Fe1 70.1(7) . . ?
C9 C8 Fe1 69.4(7) . . ?
C10 C9 C8 108.3(12) . . ?
C10 C9 Fe1 70.3(7) . . ?
C8 C9 Fe1 70.3(6) . . ?
C9 C10 C6 107.7(11) . . ?
C9 C10 Fe1 69.4(6) . . ?
C6 C10 Fe1 70.6(7) . . ?
C2 C11 C12 112.9(9) 4_646 . ?
C2 C11 P2 107.3(6) 4_646 . ?
C12 C11 P2 115.4(7) . . ?
C14 C13 P2 111.5(6) . . ?
C13 C14 P3 112.9(7) . . ?
C3*1 C2*1 C1*1 120 . . ?
C2*1 C3*1 C4*1 120 . . ?
C5*1 C4*1 C3*1 120 . . ?
C6*1 C5*1 C4*1 120 . . ?
C5*1 C6*1 C1*1 120 . . ?
C6*1 C1*1 C2*1 120 . . ?
C6*1 C1*1 P1 120.7(5) . . ?
C2*1 C1*1 P1 119.3(5) . . ?
C3*2 C2*2 C1*2 120 . . ?
C2*2 C3*2 C4*2 120 . . ?
C5*2 C4*2 C3*2 120 . . ?
C6*2 C5*2 C4*2 120 . . ?
C1*2 C6*2 C5*2 120 . . ?
C6*2 C1*2 C2*2 120 . . ?
C6*2 C1*2 P1 123.9(6) . . ?
C2*2 C1*2 P1 116.1(6) . . ?
C3*3 C2*3 C1*3 120 . . ?
C4*3 C3*3 C2*3 120 . . ?
C3*3 C4*3 C5*3 120 . . ?
C6*3 C5*3 C4*3 120 . . ?
C1*3 C6*3 C5*3 120 . . ?
C6*3 C1*3 C2*3 120 . . ?
C6*3 C1*3 P2 114.7(5) . . ?
C2*3 C1*3 P2 125.3(5) . . ?
C3*4 C2*4 C1*4 120 . . ?
C4*4 C3*4 C2*4 120 . . ?
C3*4 C4*4 C5*4 120 . . ?
C4*4 C5*4 C6*4 120 . . ?
C5*4 C6*4 C1*4 120 . . ?
C6*4 C1*4 C2*4 120 . . ?
C6*4 C1*4 P3 125.0(4) . . ?
C2*4 C1*4 P3 114.9(4) . . ?
C3*5 C2*5 C1*5 120 . . ?
C2*5 C3*5 C4*5 120 . . ?
C5*5 C4*5 C3*5 120 . . ?
C6*5 C5*5 C4*5 120 . . ?
C1*5 C6*5 C5*5 120 . . ?
C6*5 C1*5 C2*5 120 . . ?
C6*5 C1*5 P3 115.3(5) . . ?
C2*5 C1*5 P3 124.2(5) . . ?