# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2002

data_global
#===============================================================================
_audit_creation_date               11-28-01

# 1. SUBMISSION DETAILS

_publ_contact_author        	   
;
Louis Ricard,
Labo DCPH,
Ecole Polytechnique
Route de Saclay
91128 Palaiseau
France
;
_publ_contact_author_phone         01-69-33-45-72
_publ_contact_author_fax           01-69-33-39-90
_publ_contact_author_email         ricard@neptune.polytechnique.fr

_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
;
#===============================================================================

# 2. PROCESSING SUMMARY (IUCr Office Use Only)

_journal_date_recd_electronic     ?

_journal_date_to_coeditor         ?
_journal_date_from_coeditor       ?
_journal_date_accepted            ?

_journal_date_printers_first      ?
_journal_date_printers_final      ?
_journal_date_proofs_out          ?
_journal_date_proofs_in           ?


_journal_coeditor_name            ?
_journal_coeditor_code            ?
_journal_coeditor_notes
; ?
;

_journal_techeditor_code          ?
_journal_techeditor_notes
; ?
;

_journal_coden_ASTM               ?
_journal_name_full                ?
_journal_year                     ?
_journal_volume                   ?

_journal_issue                    ?
_journal_page_first               ?
_journal_page_last                ?

_journal_suppl_publ_number        ?
_journal_suppl_publ_pages         ?

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

# 3. TITLE AND AUTHOR LIST

_publ_section_title

'Cationic Diphosphaferrocene Gallium Dichloride Complexes.'

# 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
' Sava, Xavier'
' Melaimi, Mohand'
'Mezailles, Nicolas'
' Ricard, Louis' 
'Mathey, Francois'
' Le Floch, Pascal'

_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
; ?
;

_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_feppr 

_database_code_CSD	191647


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C32 H56 Fe P2' 
_chemical_formula_weight          558.56 

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' 
'Fe'  'Fe'   0.3463   0.8444 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'P'  'P'   0.1023   0.0942 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            'Monoclinic'
_symmetry_space_group_name_H-M    'P21/c     '

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

_cell_length_a                    18.759(5) 
_cell_length_b                    17.551(5) 
_cell_length_c                    9.964(5) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  91.310(5) 
_cell_angle_gamma                 90.00 
_cell_volume                      3280(2) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     223.0(1) 
_cell_measurement_reflns_used     639
_cell_measurement_theta_min       3.0
_cell_measurement_theta_max       20.0

_exptl_crystal_description        plate
_exptl_crystal_colour             vermilion
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.20 
_exptl_crystal_size_min           0.10 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.131 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1216 
_exptl_absorpt_coefficient_mu     0.575 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.8937 
_exptl_absorpt_correction_T_max   0.9448 
_exptl_absorpt_process_details    ? 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       223.0(1) 
_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             12676 
_diffrn_reflns_av_R_equivalents   0.0221 
_diffrn_reflns_av_sigmaI/netI     0.0482 
_diffrn_reflns_limit_h_min        -24 
_diffrn_reflns_limit_h_max        24 
_diffrn_reflns_limit_k_min        -21 
_diffrn_reflns_limit_k_max        22 
_diffrn_reflns_limit_l_min        -12 
_diffrn_reflns_limit_l_max        12 
_diffrn_reflns_theta_min          3.09 
_diffrn_reflns_theta_max          27.49 
_reflns_number_total              7512 
_reflns_number_gt                 5770 
_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^)+(0.0367P)^2^+0.9964P] 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          7512 
_refine_ls_number_parameters      356 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0555 
_refine_ls_R_factor_gt            0.0374 
_refine_ls_wR_factor_ref          0.0986 
_refine_ls_wR_factor_gt           0.0911 
_refine_ls_goodness_of_fit_ref    1.037 
_refine_ls_restrained_S_all       1.037 
_refine_ls_shift/su_max           0.000 
_refine_ls_shift/su_mean          0.000 

loop_ 
_atom_site_label 
_atom_site_type_symbol 
_atom_site_fract_x 
_atom_site_fract_y 
_atom_site_fract_z 
_atom_site_U_iso_or_equiv 
_atom_site_adp_type 
_atom_site_occupancy 
_atom_site_symmetry_multiplicity 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_assembly 
_atom_site_disorder_group 
Fe1 Fe 0.5000 0.0000 0.5000 0.02547(9) Uani 1 2 d S . . 
P1 P 0.47681(3) -0.10700(3) 0.37387(5) 0.03403(12) Uani 1 1 d . . . 
C1 C 0.56589(9) -0.08548(9) 0.42463(17) 0.0304(4) Uani 1 1 d . . . 
C2 C 0.57479(9) -0.07867(9) 0.56638(17) 0.0295(4) Uani 1 1 d . . . 
C3 C 0.50919(9) -0.08941(9) 0.63506(17) 0.0298(4) Uani 1 1 d . . . 
C4 C 0.45103(9) -0.10421(10) 0.54429(17) 0.0310(4) Uani 1 1 d . . . 
C5 C 0.62530(10) -0.07839(10) 0.32582(19) 0.0368(4) Uani 1 1 d . . . 
H5A H 0.6623 -0.0449 0.3638 0.044 Uiso 1 1 calc R . . 
H5B H 0.6065 -0.0545 0.2434 0.044 Uiso 1 1 calc R . . 
C6 C 0.65867(10) -0.15451(11) 0.2906(2) 0.0419(5) Uani 1 1 d . . . 
H6A H 0.6769 -0.1788 0.3731 0.050 Uiso 1 1 calc R . . 
H6B H 0.6218 -0.1878 0.2512 0.050 Uiso 1 1 calc R . . 
C7 C 0.71892(12) -0.14688(13) 0.1931(2) 0.0591(6) Uani 1 1 d . . . 
H7A H 0.7011 -0.1239 0.1104 0.089 Uiso 1 1 calc R . . 
H7B H 0.7382 -0.1969 0.1741 0.089 Uiso 1 1 calc R . . 
H7C H 0.7561 -0.1149 0.2324 0.089 Uiso 1 1 calc R . . 
C8 C 0.64508(9) -0.06354(10) 0.63819(19) 0.0368(4) Uani 1 1 d . . . 
H8A H 0.6362 -0.0344 0.7201 0.044 Uiso 1 1 calc R . . 
H8B H 0.6748 -0.0321 0.5805 0.044 Uiso 1 1 calc R . . 
C9 C 0.68548(12) -0.13521(13) 0.6753(3) 0.0576(6) Uani 1 1 d . . . 
H9A H 0.6530 -0.1703 0.7200 0.069 Uiso 1 1 calc R . . 
H9B H 0.7010 -0.1599 0.5928 0.069 Uiso 1 1 calc R . . 
C10 C 0.74960(12) -0.12228(16) 0.7657(2) 0.0649(7) Uani 1 1 d . . . 
H10A H 0.7830 -0.0891 0.7212 0.097 Uiso 1 1 calc R . . 
H10B H 0.7724 -0.1707 0.7857 0.097 Uiso 1 1 calc R . . 
H10C H 0.7348 -0.0987 0.8485 0.097 Uiso 1 1 calc R . . 
C11 C 0.50318(10) -0.08689(11) 0.78549(17) 0.0387(4) Uani 1 1 d . . . 
H11A H 0.4570 -0.0648 0.8078 0.046 Uiso 1 1 calc R . . 
H11B H 0.5405 -0.0534 0.8226 0.046 Uiso 1 1 calc R . . 
C12 C 0.51004(15) -0.16459(14) 0.8512(2) 0.0629(7) Uani 1 1 d . . . 
H12A H 0.4672 -0.1944 0.8287 0.076 Uiso 1 1 calc R . . 
H12B H 0.5509 -0.1911 0.8133 0.076 Uiso 1 1 calc R . . 
C13 C 0.51948(15) -0.16235(18) 1.0002(2) 0.0811(9) Uani 1 1 d . . . 
H13A H 0.5628 -0.1347 1.0238 0.122 Uiso 1 1 calc R . . 
H13B H 0.5229 -0.2139 1.0347 0.122 Uiso 1 1 calc R . . 
H13C H 0.4789 -0.1370 1.0391 0.122 Uiso 1 1 calc R . . 
C14 C 0.37595(9) -0.12049(11) 0.5858(2) 0.0401(4) Uani 1 1 d . . . 
H14A H 0.3426 -0.0977 0.5202 0.048 Uiso 1 1 calc R . . 
H14B H 0.3679 -0.0965 0.6730 0.048 Uiso 1 1 calc R . . 
C15 C 0.36079(11) -0.20561(11) 0.5961(2) 0.0502(5) Uani 1 1 d . . . 
H15A H 0.3623 -0.2282 0.5063 0.060 Uiso 1 1 calc R . . 
H15B H 0.3984 -0.2296 0.6515 0.060 Uiso 1 1 calc R . . 
C16 C 0.28953(13) -0.22258(14) 0.6560(3) 0.0764(8) Uani 1 1 d . . . 
H16A H 0.2881 -0.2014 0.7458 0.115 Uiso 1 1 calc R . . 
H16B H 0.2826 -0.2773 0.6601 0.115 Uiso 1 1 calc R . . 
H16C H 0.2520 -0.2000 0.6006 0.115 Uiso 1 1 calc R . . 
Fe2 Fe 0.0000 -0.5000 0.5000 0.02662(10) Uani 1 2 d S . . 
P2 P -0.02620(3) -0.41960(3) 0.32354(5) 0.03792(13) Uani 1 1 d . A . 
C17 C 0.06108(9) -0.45720(10) 0.34235(18) 0.0333(4) Uani 1 1 d . . . 
C18 C 0.09327(9) -0.44064(9) 0.47018(17) 0.0297(4) Uani 1 1 d . . . 
C19 C 0.04652(9) -0.39773(9) 0.55417(18) 0.0307(4) Uani 1 1 d . A . 
C20 C -0.02025(9) -0.38259(9) 0.48858(19) 0.0342(4) Uani 1 1 d . . . 
C21 C 0.09633(12) -0.49846(10) 0.2295(2) 0.0433(5) Uani 1 1 d . . . 
H21A H 0.0619 -0.5333 0.1869 0.052 Uiso 1 1 calc R . . 
H21B H 0.1359 -0.5291 0.2662 0.052 Uiso 1 1 calc R . . 
C22 C 0.12454(13) -0.44418(13) 0.1241(2) 0.0559(6) Uani 1 1 d . . . 
H22A H 0.0845 -0.4152 0.0850 0.067 Uiso 1 1 calc R . . 
H22B H 0.1572 -0.4078 0.1679 0.067 Uiso 1 1 calc R . . 
C23 C 0.16315(15) -0.48407(15) 0.0127(2) 0.0701(7) Uani 1 1 d . . . 
H23A H 0.2023 -0.5137 0.0506 0.105 Uiso 1 1 calc R . . 
H23B H 0.1816 -0.4465 -0.0489 0.105 Uiso 1 1 calc R . . 
H23C H 0.1303 -0.5177 -0.0352 0.105 Uiso 1 1 calc R . . 
C24 C 0.16788(9) -0.46504(10) 0.5115(2) 0.0373(4) Uani 1 1 d . . . 
H24A H 0.1768 -0.5159 0.4750 0.045 Uiso 1 1 calc R . . 
H24B H 0.1709 -0.4687 0.6096 0.045 Uiso 1 1 calc R . . 
C25 C 0.22592(10) -0.41130(12) 0.4645(2) 0.0480(5) Uani 1 1 d . . . 
H25A H 0.2250 -0.4102 0.3662 0.058 Uiso 1 1 calc R . . 
H25B H 0.2154 -0.3597 0.4962 0.058 Uiso 1 1 calc R . . 
C26 C 0.30003(10) -0.43344(14) 0.5135(3) 0.0642(7) Uani 1 1 d . . . 
H26A H 0.3025 -0.4311 0.6107 0.096 Uiso 1 1 calc R . . 
H26B H 0.3346 -0.3985 0.4767 0.096 Uiso 1 1 calc R . . 
H26C H 0.3105 -0.4849 0.4843 0.096 Uiso 1 1 calc R . . 
C27 C 0.06586(10) -0.37199(10) 0.69437(18) 0.0365(4) Uani 1 1 d . . . 
H27A H 0.0996 -0.4085 0.7344 0.044 Uiso 1 1 calc R A . 
H27B H 0.0228 -0.3726 0.7483 0.044 Uiso 1 1 calc R . . 
C28 C 0.09854(12) -0.29313(12) 0.7016(2) 0.0502(5) Uani 1 1 d . A . 
H28A H 0.1398 -0.2915 0.6430 0.060 Uiso 1 1 calc R . . 
H28B H 0.0636 -0.2561 0.6673 0.060 Uiso 1 1 calc R . . 
C29 C 0.12195(13) -0.27015(13) 0.8406(2) 0.0624(7) Uani 1 1 d . . . 
H29A H 0.0826 -0.2764 0.9011 0.094 Uiso 1 1 calc R A . 
H29B H 0.1369 -0.2172 0.8403 0.094 Uiso 1 1 calc R . . 
H29C H 0.1615 -0.3020 0.8703 0.094 Uiso 1 1 calc R . . 
C30 C -0.0780(5) -0.3356(6) 0.5316(6) 0.0332(14) Uani 0.62 1 d P A 1 
H30A H -0.0754 -0.3314 0.6296 0.040 Uiso 0.62 1 calc PR A 1 
H30B H -0.1231 -0.3607 0.5072 0.040 Uiso 0.62 1 calc PR A 1 
C31 C -0.0782(2) -0.2561(2) 0.4720(5) 0.0479(9) Uani 0.62 1 d P A 1 
H31A H -0.0340 -0.2303 0.4995 0.058 Uiso 0.62 1 calc PR A 1 
H31B H -0.0788 -0.2603 0.3739 0.058 Uiso 0.62 1 calc PR A 1 
C32 C -0.1408(2) -0.2078(2) 0.5130(5) 0.0621(10) Uani 0.62 1 d P A 1 
H32A H -0.1849 -0.2330 0.4866 0.093 Uiso 0.62 1 calc PR A 1 
H32B H -0.1383 -0.1585 0.4693 0.093 Uiso 0.62 1 calc PR A 1 
H32C H -0.1392 -0.2008 0.6096 0.093 Uiso 0.62 1 calc PR A 1 
C33 C -0.0840(9) -0.3400(9) 0.5733(10) 0.033(2) Uani 0.38 1 d P A 2 
H33A H -0.1305 -0.3588 0.5411 0.040 Uiso 0.38 1 calc PR A 2 
H33B H -0.0787 -0.3532 0.6686 0.040 Uiso 0.38 1 calc PR A 2 
C34 C -0.0817(3) -0.2536(3) 0.5582(7) 0.0439(14) Uani 0.38 1 d P A 2 
H34A H -0.1153 -0.2311 0.6209 0.053 Uiso 0.38 1 calc PR A 2 
H34B H -0.0338 -0.2358 0.5840 0.053 Uiso 0.38 1 calc PR A 2 
C35 C -0.0994(5) -0.2255(4) 0.4213(8) 0.080(3) Uani 0.38 1 d P A 2 
H35A H -0.0590 -0.2338 0.3638 0.119 Uiso 0.38 1 calc PR A 2 
H35B H -0.1101 -0.1715 0.4249 0.119 Uiso 0.38 1 calc PR A 2 
H35C H -0.1405 -0.2529 0.3855 0.119 Uiso 0.38 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 
Fe1 0.02672(17) 0.02361(18) 0.02612(17) -0.00148(13) 0.00124(13) -0.00053(13) 
P1 0.0374(2) 0.0315(2) 0.0331(2) -0.0068(2) -0.00154(19) -0.0028(2) 
C1 0.0332(9) 0.0250(8) 0.0331(9) -0.0019(7) 0.0052(7) 0.0007(7) 
C2 0.0312(8) 0.0239(8) 0.0335(9) 0.0006(7) -0.0001(7) 0.0022(7) 
C3 0.0346(9) 0.0235(8) 0.0314(9) 0.0019(7) 0.0031(7) 0.0000(7) 
C4 0.0325(9) 0.0243(8) 0.0363(9) -0.0012(7) 0.0022(7) -0.0029(7) 
C5 0.0396(10) 0.0306(9) 0.0407(10) -0.0025(8) 0.0111(8) 0.0012(8) 
C6 0.0442(11) 0.0343(10) 0.0477(11) -0.0028(9) 0.0124(9) 0.0047(9) 
C7 0.0553(13) 0.0493(13) 0.0738(16) -0.0075(12) 0.0284(12) 0.0049(11) 
C8 0.0336(9) 0.0351(10) 0.0414(10) 0.0006(8) -0.0041(8) -0.0016(8) 
C9 0.0524(12) 0.0459(12) 0.0732(15) -0.0033(12) -0.0258(11) 0.0098(10) 
C10 0.0546(14) 0.0726(18) 0.0663(15) 0.0028(13) -0.0219(12) 0.0101(12) 
C11 0.0457(10) 0.0390(11) 0.0317(9) -0.0008(8) 0.0053(8) -0.0021(9) 
C12 0.0947(19) 0.0554(14) 0.0388(12) 0.0150(11) 0.0071(12) 0.0043(13) 
C13 0.0896(19) 0.109(2) 0.0443(13) 0.0311(14) -0.0141(13) -0.0267(18) 
C14 0.0328(9) 0.0341(10) 0.0536(12) -0.0033(9) 0.0050(8) -0.0043(8) 
C15 0.0441(11) 0.0358(11) 0.0712(15) -0.0105(10) 0.0155(10) -0.0112(9) 
C16 0.0575(14) 0.0495(14) 0.123(2) -0.0135(15) 0.0302(15) -0.0224(12) 
Fe2 0.02678(17) 0.01839(17) 0.03433(19) 0.00107(14) -0.00749(14) -0.00117(13) 
P2 0.0395(3) 0.0294(2) 0.0441(3) 0.0075(2) -0.0158(2) -0.0022(2) 
C17 0.0384(9) 0.0237(9) 0.0377(9) 0.0034(8) -0.0031(8) -0.0050(7) 
C18 0.0296(8) 0.0214(8) 0.0377(9) 0.0047(7) -0.0048(7) -0.0036(7) 
C19 0.0329(9) 0.0189(8) 0.0400(10) 0.0010(7) -0.0068(7) -0.0048(7) 
C20 0.0339(9) 0.0190(8) 0.0494(11) 0.0032(8) -0.0064(8) -0.0007(7) 
C21 0.0517(12) 0.0360(11) 0.0423(11) -0.0037(9) 0.0011(9) -0.0036(9) 
C22 0.0719(15) 0.0519(13) 0.0444(12) -0.0006(10) 0.0089(11) -0.0094(12) 
C23 0.0795(18) 0.0798(18) 0.0514(14) 0.0013(13) 0.0134(13) 0.0100(15) 
C24 0.0312(9) 0.0321(10) 0.0484(11) 0.0036(9) -0.0062(8) -0.0007(8) 
C25 0.0336(10) 0.0439(12) 0.0662(14) 0.0077(10) -0.0053(9) -0.0038(9) 
C26 0.0322(11) 0.0556(15) 0.105(2) 0.0049(14) -0.0067(12) -0.0021(10) 
C27 0.0427(10) 0.0290(9) 0.0376(10) -0.0016(8) -0.0052(8) -0.0061(8) 
C28 0.0660(14) 0.0409(12) 0.0436(11) -0.0094(9) 0.0018(10) -0.0233(10) 
C29 0.0820(17) 0.0558(14) 0.0492(13) -0.0176(11) -0.0010(12) -0.0280(13) 
C30 0.031(2) 0.033(2) 0.035(3) 0.000(3) 0.004(3) 0.0007(17) 
C31 0.050(2) 0.028(2) 0.066(3) 0.008(2) 0.009(2) 0.0129(16) 
C32 0.061(2) 0.0380(19) 0.088(3) 0.002(2) 0.012(2) 0.0226(18) 
C33 0.041(4) 0.021(3) 0.039(6) 0.005(4) 0.011(4) 0.014(3) 
C34 0.047(3) 0.030(3) 0.055(4) -0.004(3) 0.006(3) 0.008(2) 
C35 0.123(7) 0.037(4) 0.078(6) 0.012(4) 0.001(5) 0.019(4) 

_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 C2 2.0664(17) 3_656 ? 
Fe1 C2 2.0664(17) . ? 
Fe1 C3 2.0717(17) 3_656 ? 
Fe1 C3 2.0718(17) . ? 
Fe1 C1 2.0940(17) 3_656 ? 
Fe1 C1 2.0941(17) . ? 
Fe1 C4 2.0982(17) 3_656 ? 
Fe1 C4 2.0982(17) . ? 
Fe1 P1 2.2958(7) 3_656 ? 
Fe1 P1 2.2958(7) . ? 
P1 C1 1.7755(18) . ? 
P1 C4 1.777(2) . ? 
C1 C2 1.423(2) . ? 
C1 C5 1.509(2) . ? 
C2 C3 1.434(2) . ? 
C2 C8 1.509(2) . ? 
C3 C4 1.425(2) . ? 
C3 C11 1.506(2) . ? 
C4 C14 1.504(2) . ? 
C5 C6 1.520(2) . ? 
C6 C7 1.513(3) . ? 
C8 C9 1.510(3) . ? 
C9 C10 1.503(3) . ? 
C11 C12 1.517(3) . ? 
C12 C13 1.492(3) . ? 
C14 C15 1.525(3) . ? 
C15 C16 1.506(3) . ? 
Fe2 C19 2.0622(17) 3_546 ? 
Fe2 C19 2.0622(17) . ? 
Fe2 C18 2.0638(16) . ? 
Fe2 C18 2.0638(16) 3_546 ? 
Fe2 C20 2.0980(18) . ? 
Fe2 C20 2.0980(18) 3_546 ? 
Fe2 C17 2.1040(19) . ? 
Fe2 C17 2.1040(19) 3_546 ? 
Fe2 P2 2.2988(9) . ? 
Fe2 P2 2.2988(9) 3_546 ? 
P2 C20 1.769(2) . ? 
P2 C17 1.7711(19) . ? 
C17 C18 1.427(2) . ? 
C17 C21 1.503(3) . ? 
C18 C19 1.439(2) . ? 
C18 C24 1.512(2) . ? 
C19 C20 1.424(2) . ? 
C19 C27 1.505(2) . ? 
C20 C30 1.434(9) . ? 
C20 C33 1.657(14) . ? 
C21 C22 1.522(3) . ? 
C22 C23 1.511(3) . ? 
C24 C25 1.522(3) . ? 
C25 C26 1.513(3) . ? 
C27 C28 1.515(2) . ? 
C28 C29 1.499(3) . ? 
C30 C31 1.516(10) . ? 
C31 C32 1.512(5) . ? 
C33 C34 1.524(16) . ? 
C34 C35 1.481(9) . ? 

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 
C2 Fe1 C2 180.0 3_656 . ? 
C2 Fe1 C3 40.56(7) 3_656 3_656 ? 
C2 Fe1 C3 139.44(7) . 3_656 ? 
C2 Fe1 C3 139.44(7) 3_656 . ? 
C2 Fe1 C3 40.55(7) . . ? 
C3 Fe1 C3 180.00(6) 3_656 . ? 
C2 Fe1 C1 40.01(7) 3_656 3_656 ? 
C2 Fe1 C1 139.99(7) . 3_656 ? 
C3 Fe1 C1 69.47(7) 3_656 3_656 ? 
C3 Fe1 C1 110.53(7) . 3_656 ? 
C2 Fe1 C1 139.99(7) 3_656 . ? 
C2 Fe1 C1 40.01(7) . . ? 
C3 Fe1 C1 110.53(7) 3_656 . ? 
C3 Fe1 C1 69.47(7) . . ? 
C1 Fe1 C1 179.998(1) 3_656 . ? 
C2 Fe1 C4 69.36(7) 3_656 3_656 ? 
C2 Fe1 C4 110.64(7) . 3_656 ? 
C3 Fe1 C4 39.96(7) 3_656 3_656 ? 
C3 Fe1 C4 140.04(7) . 3_656 ? 
C1 Fe1 C4 73.49(7) 3_656 3_656 ? 
C1 Fe1 C4 106.51(7) . 3_656 ? 
C2 Fe1 C4 110.64(7) 3_656 . ? 
C2 Fe1 C4 69.36(7) . . ? 
C3 Fe1 C4 140.04(7) 3_656 . ? 
C3 Fe1 C4 39.96(7) . . ? 
C1 Fe1 C4 106.51(7) 3_656 . ? 
C1 Fe1 C4 73.49(7) . . ? 
C4 Fe1 C4 180.00(8) 3_656 . ? 
C2 Fe1 P1 75.37(5) 3_656 3_656 ? 
C2 Fe1 P1 104.63(5) . 3_656 ? 
C3 Fe1 P1 75.40(6) 3_656 3_656 ? 
C3 Fe1 P1 104.60(6) . 3_656 ? 
C1 Fe1 P1 47.44(5) 3_656 3_656 ? 
C1 Fe1 P1 132.56(5) . 3_656 ? 
C4 Fe1 P1 47.44(5) 3_656 3_656 ? 
C4 Fe1 P1 132.56(5) . 3_656 ? 
C2 Fe1 P1 104.63(5) 3_656 . ? 
C2 Fe1 P1 75.37(5) . . ? 
C3 Fe1 P1 104.60(6) 3_656 . ? 
C3 Fe1 P1 75.40(6) . . ? 
C1 Fe1 P1 132.56(5) 3_656 . ? 
C1 Fe1 P1 47.44(5) . . ? 
C4 Fe1 P1 132.56(5) 3_656 . ? 
C4 Fe1 P1 47.44(5) . . ? 
P1 Fe1 P1 180.0 3_656 . ? 
C1 P1 C4 89.82(8) . . ? 
C1 P1 Fe1 60.31(5) . . ? 
C4 P1 Fe1 60.44(6) . . ? 
C2 C1 C5 124.67(16) . . ? 
C2 C1 P1 112.88(12) . . ? 
C5 C1 P1 122.41(13) . . ? 
C2 C1 Fe1 68.95(9) . . ? 
C5 C1 Fe1 128.73(12) . . ? 
P1 C1 Fe1 72.25(6) . . ? 
C1 C2 C3 112.33(15) . . ? 
C1 C2 C8 124.51(16) . . ? 
C3 C2 C8 123.15(16) . . ? 
C1 C2 Fe1 71.04(9) . . ? 
C3 C2 Fe1 69.93(9) . . ? 
C8 C2 Fe1 127.84(12) . . ? 
C4 C3 C2 111.96(15) . . ? 
C4 C3 C11 124.29(16) . . ? 
C2 C3 C11 123.74(15) . . ? 
C4 C3 Fe1 71.02(10) . . ? 
C2 C3 Fe1 69.52(9) . . ? 
C11 C3 Fe1 128.11(12) . . ? 
C3 C4 C14 124.62(16) . . ? 
C3 C4 P1 112.98(13) . . ? 
C14 C4 P1 122.31(13) . . ? 
C3 C4 Fe1 69.02(9) . . ? 
C14 C4 Fe1 129.83(12) . . ? 
P1 C4 Fe1 72.12(6) . . ? 
C1 C5 C6 113.11(15) . . ? 
C7 C6 C5 112.84(16) . . ? 
C2 C8 C9 113.43(15) . . ? 
C10 C9 C8 114.28(19) . . ? 
C3 C11 C12 113.30(16) . . ? 
C13 C12 C11 114.4(2) . . ? 
C4 C14 C15 112.45(15) . . ? 
C16 C15 C14 112.90(18) . . ? 
C19 Fe2 C19 180.0 3_546 . ? 
C19 Fe2 C18 139.18(7) 3_546 . ? 
C19 Fe2 C18 40.82(7) . . ? 
C19 Fe2 C18 40.82(7) 3_546 3_546 ? 
C19 Fe2 C18 139.18(7) . 3_546 ? 
C18 Fe2 C18 180.00(8) . 3_546 ? 
C19 Fe2 C20 139.97(6) 3_546 . ? 
C19 Fe2 C20 40.04(6) . . ? 
C18 Fe2 C20 69.48(7) . . ? 
C18 Fe2 C20 110.52(7) 3_546 . ? 
C19 Fe2 C20 40.04(6) 3_546 3_546 ? 
C19 Fe2 C20 139.96(6) . 3_546 ? 
C18 Fe2 C20 110.52(7) . 3_546 ? 
C18 Fe2 C20 69.48(7) 3_546 3_546 ? 
C20 Fe2 C20 180.0 . 3_546 ? 
C19 Fe2 C17 110.47(7) 3_546 . ? 
C19 Fe2 C17 69.53(7) . . ? 
C18 Fe2 C17 40.03(6) . . ? 
C18 Fe2 C17 139.97(6) 3_546 . ? 
C20 Fe2 C17 73.13(7) . . ? 
C20 Fe2 C17 106.87(7) 3_546 . ? 
C19 Fe2 C17 69.53(7) 3_546 3_546 ? 
C19 Fe2 C17 110.47(7) . 3_546 ? 
C18 Fe2 C17 139.97(6) . 3_546 ? 
C18 Fe2 C17 40.03(6) 3_546 3_546 ? 
C20 Fe2 C17 106.87(7) . 3_546 ? 
C20 Fe2 C17 73.13(7) 3_546 3_546 ? 
C17 Fe2 C17 180.0 . 3_546 ? 
C19 Fe2 P2 104.61(5) 3_546 . ? 
C19 Fe2 P2 75.39(5) . . ? 
C18 Fe2 P2 75.35(5) . . ? 
C18 Fe2 P2 104.65(5) 3_546 . ? 
C20 Fe2 P2 47.18(5) . . ? 
C20 Fe2 P2 132.82(5) 3_546 . ? 
C17 Fe2 P2 47.18(5) . . ? 
C17 Fe2 P2 132.81(5) 3_546 . ? 
C19 Fe2 P2 75.39(5) 3_546 3_546 ? 
C19 Fe2 P2 104.61(5) . 3_546 ? 
C18 Fe2 P2 104.65(5) . 3_546 ? 
C18 Fe2 P2 75.35(5) 3_546 3_546 ? 
C20 Fe2 P2 132.82(5) . 3_546 ? 
C20 Fe2 P2 47.18(5) 3_546 3_546 ? 
C17 Fe2 P2 132.81(5) . 3_546 ? 
C17 Fe2 P2 47.19(5) 3_546 3_546 ? 
P2 Fe2 P2 179.999(19) . 3_546 ? 
C20 P2 C17 90.00(8) . . ? 
C20 P2 Fe2 60.44(6) . . ? 
C17 P2 Fe2 60.62(6) . . ? 
C18 C17 C21 125.53(17) . . ? 
C18 C17 P2 112.95(13) . . ? 
C21 C17 P2 121.45(14) . . ? 
C18 C17 Fe2 68.47(10) . . ? 
C21 C17 Fe2 130.00(13) . . ? 
P2 C17 Fe2 72.19(7) . . ? 
C17 C18 C19 111.99(15) . . ? 
C17 C18 C24 123.75(16) . . ? 
C19 C18 C24 124.25(16) . . ? 
C17 C18 Fe2 71.50(10) . . ? 
C19 C18 Fe2 69.53(9) . . ? 
C24 C18 Fe2 126.91(12) . . ? 
C20 C19 C18 111.85(16) . . ? 
C20 C19 C27 124.10(17) . . ? 
C18 C19 C27 124.05(15) . . ? 
C20 C19 Fe2 71.33(9) . . ? 
C18 C19 Fe2 69.65(9) . . ? 
C27 C19 Fe2 126.58(12) . . ? 
C19 C20 C30 129.2(4) . . ? 
C19 C20 C33 119.2(5) . . ? 
C30 C20 C33 14.1(6) . . ? 
C19 C20 P2 113.20(14) . . ? 
C30 C20 P2 117.2(3) . . ? 
C33 C20 P2 127.5(5) . . ? 
C19 C20 Fe2 68.63(9) . . ? 
C30 C20 Fe2 133.3(4) . . ? 
C33 C20 Fe2 123.2(5) . . ? 
P2 C20 Fe2 72.38(6) . . ? 
C17 C21 C22 112.36(16) . . ? 
C23 C22 C21 113.4(2) . . ? 
C18 C24 C25 113.90(15) . . ? 
C26 C25 C24 113.60(17) . . ? 
C19 C27 C28 114.02(15) . . ? 
C29 C28 C27 113.54(17) . . ? 
C20 C30 C31 114.1(5) . . ? 
C32 C31 C30 114.0(4) . . ? 
C34 C33 C20 112.1(9) . . ? 
C35 C34 C33 114.6(7) . . ? 

_diffrn_measured_fraction_theta_max    0.999 
_diffrn_reflns_theta_full              27.49 
_diffrn_measured_fraction_theta_full   0.999 
_refine_diff_density_max    0.332 
_refine_diff_density_min   -0.340 
_refine_diff_density_rms    0.043 
#===============================================================================
#===END 
data_gafepr 

_database_code_CSD	191648


_audit_creation_method            SHELXL-97 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_melting_point           ? 
_chemical_formula_moiety          ? 
_chemical_formula_sum 
'C32 H56 Cl6 Fe Ga2 P2' 
_chemical_formula_weight          910.70 

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' 
'P'  'P'    .1023    .0942 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cl'  'Cl'    .1484    .1585 
'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' 
'Ga'  'Ga'    .2307   1.6083 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            'Orthorhombic'
_symmetry_space_group_name_H-M    'P212121     '

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                    11.558(5) 
_cell_length_b                    14.425(5) 
_cell_length_c                    25.091(5) 
_cell_angle_alpha                 90.000(5) 
_cell_angle_beta                  90.000(5) 
_cell_angle_gamma                 90.000(5) 
_cell_volume                      4183(2) 
_cell_formula_units_Z             4 
_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        'needle'
_exptl_crystal_colour             'pink'
_exptl_crystal_size_max           0.20 
_exptl_crystal_size_mid           0.16 
_exptl_crystal_size_min           0.16 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.446 
_exptl_crystal_density_method     'not measured' 
_exptl_crystal_F_000              1872 
_exptl_absorpt_coefficient_mu     2.102 
_exptl_absorpt_correction_type    ? 
_exptl_absorpt_correction_T_min   0.6786 
_exptl_absorpt_correction_T_max   0.7297 
_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             12107 
_diffrn_reflns_av_R_equivalents   0.0000 
_diffrn_reflns_av_sigmaI/netI     0.0449 
_diffrn_reflns_limit_h_min        -16 
_diffrn_reflns_limit_h_max        16 
_diffrn_reflns_limit_k_min        -20 
_diffrn_reflns_limit_k_max        20 
_diffrn_reflns_limit_l_min        -35 
_diffrn_reflns_limit_l_max        35 
_diffrn_reflns_theta_min          3.25 
_diffrn_reflns_theta_max          30.03 
_reflns_number_total              12107 
_reflns_number_gt                 10601 
_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^)+(0.0366P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 
_atom_sites_solution_primary      direct 
_atom_sites_solution_secondary    difmap 
_atom_sites_solution_hydrogens    geom 
_refine_ls_hydrogen_treatment     mixed 
_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    -0.003(5) 
_refine_ls_number_reflns          12107 
_refine_ls_number_parameters      396 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0404 
_refine_ls_R_factor_gt            0.0310 
_refine_ls_wR_factor_ref          0.0716 
_refine_ls_wR_factor_gt           0.0678 
_refine_ls_goodness_of_fit_ref    1.017 
_refine_ls_restrained_S_all       1.017 
_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 
Ga1 Ga 0.94206(2) 0.583279(15) 0.021489(9) 0.01869(6) Uani 1 1 d . . . 
Ga2 Ga 1.25782(2) 0.317235(16) 0.174766(9) 0.02303(6) Uani 1 1 d . . . 
Fe1 Fe 0.75058(3) 0.534666(18) 0.079461(10) 0.01372(6) Uani 1 1 d . . . 
Cl1 Cl 0.97586(5) 0.51198(4) -0.05230(2) 0.02622(12) Uani 1 1 d . . . 
Cl2 Cl 1.05906(6) 0.69426(4) 0.04279(2) 0.03086(13) Uani 1 1 d . . . 
Cl3 Cl 1.32551(7) 0.25390(5) 0.10280(2) 0.03786(15) Uani 1 1 d . . . 
Cl4 Cl 1.32193(6) 0.45781(4) 0.18461(3) 0.03871(16) Uani 1 1 d . . . 
Cl5 Cl 1.06988(6) 0.31708(4) 0.17164(3) 0.03781(15) Uani 1 1 d . . . 
Cl6 Cl 1.31636(7) 0.23888(5) 0.24330(3) 0.04508(18) Uani 1 1 d . . . 
P1 P 0.75320(5) 0.64838(3) 0.011255(19) 0.01783(10) Uani 1 1 d . . . 
P2 P 0.93901(5) 0.47336(4) 0.09238(2) 0.01633(10) Uani 1 1 d . . . 
C1 C 0.66017(18) 0.54930(14) 0.00717(8) 0.0171(4) Uani 1 1 d . . . 
C2 C 0.58051(18) 0.55120(14) 0.04982(8) 0.0167(4) Uani 1 1 d . . . 
C3 C 0.60376(19) 0.62242(14) 0.08865(8) 0.0172(4) Uani 1 1 d . . . 
C4 C 0.7043(2) 0.67463(14) 0.07691(8) 0.0175(4) Uani 1 1 d . . . 
C5 C 0.6539(2) 0.48743(15) -0.04096(8) 0.0211(4) Uani 1 1 d . . . 
H5A H 0.6042 0.4334 -0.0328 0.025 Uiso 1 1 calc R . . 
H5B H 0.7324 0.4640 -0.0493 0.025 Uiso 1 1 calc R . . 
C6 C 0.6055(2) 0.53804(17) -0.08985(8) 0.0277(5) Uani 1 1 d . . . 
H6A H 0.5365 0.5743 -0.0793 0.033 Uiso 1 1 calc R . . 
H6B H 0.6643 0.5819 -0.1036 0.033 Uiso 1 1 calc R . . 
C7 C 0.5724(3) 0.4702(2) -0.13384(9) 0.0414(7) Uani 1 1 d . . . 
H7A H 0.6405 0.4338 -0.1441 0.062 Uiso 1 1 calc R . . 
H7B H 0.5438 0.5046 -0.1648 0.062 Uiso 1 1 calc R . . 
H7C H 0.5118 0.4284 -0.1208 0.062 Uiso 1 1 calc R . . 
C8 C 0.47617(19) 0.48888(14) 0.05233(8) 0.0199(4) Uani 1 1 d . . . 
H8A H 0.4442 0.4900 0.0889 0.024 Uiso 1 1 calc R . . 
H8B H 0.5000 0.4245 0.0443 0.024 Uiso 1 1 calc R . . 
C9 C 0.3810(2) 0.51877(16) 0.01256(10) 0.0279(5) Uani 1 1 d . . . 
H9A H 0.3749 0.5872 0.0126 0.034 Uiso 1 1 calc R . . 
H9B H 0.4033 0.4989 -0.0238 0.034 Uiso 1 1 calc R . . 
C10 C 0.2638(2) 0.47731(18) 0.02641(10) 0.0334(6) Uani 1 1 d . . . 
H10A H 0.2713 0.4100 0.0304 0.050 Uiso 1 1 calc R . . 
H10B H 0.2085 0.4911 -0.0021 0.050 Uiso 1 1 calc R . . 
H10C H 0.2360 0.5041 0.0599 0.050 Uiso 1 1 calc R . . 
C11 C 0.5240(2) 0.64405(15) 0.13459(9) 0.0213(4) Uani 1 1 d . . . 
H11A H 0.5671 0.6792 0.1621 0.026 Uiso 1 1 calc R . . 
H11B H 0.4971 0.5854 0.1509 0.026 Uiso 1 1 calc R . . 
C12 C 0.4192(2) 0.70079(18) 0.11647(11) 0.0339(6) Uani 1 1 d . . . 
H12A H 0.4460 0.7588 0.0994 0.041 Uiso 1 1 calc R . . 
H12B H 0.3749 0.6650 0.0897 0.041 Uiso 1 1 calc R . . 
C13 C 0.3411(3) 0.7241(2) 0.16315(13) 0.0533(9) Uani 1 1 d . . . 
H13A H 0.3146 0.6666 0.1800 0.080 Uiso 1 1 calc R . . 
H13B H 0.2742 0.7594 0.1504 0.080 Uiso 1 1 calc R . . 
H13C H 0.3841 0.7612 0.1891 0.080 Uiso 1 1 calc R . . 
C14 C 0.7542(2) 0.75347(13) 0.10946(8) 0.0205(4) Uani 1 1 d . . . 
H14A H 0.7444 0.7391 0.1478 0.025 Uiso 1 1 calc R . . 
H14B H 0.8382 0.7579 0.1022 0.025 Uiso 1 1 calc R . . 
C15 C 0.6988(2) 0.84640(15) 0.09797(10) 0.0311(6) Uani 1 1 d . . . 
H15A H 0.6149 0.8426 0.1057 0.037 Uiso 1 1 calc R . . 
H15B H 0.7081 0.8611 0.0597 0.037 Uiso 1 1 calc R . . 
C16 C 0.7516(3) 0.92372(16) 0.13091(10) 0.0389(6) Uani 1 1 d . . . 
H16A H 0.7346 0.9132 0.1687 0.058 Uiso 1 1 calc R . . 
H16B H 0.7187 0.9833 0.1198 0.058 Uiso 1 1 calc R . . 
H16C H 0.8356 0.9246 0.1255 0.058 Uiso 1 1 calc R . . 
C17 C 0.8197(2) 0.39915(13) 0.07765(8) 0.0175(4) Uani 1 1 d . . . 
C18 C 0.73682(19) 0.40441(13) 0.11907(8) 0.0164(4) Uani 1 1 d . . . 
C19 C 0.76024(19) 0.47790(13) 0.15693(7) 0.0160(4) Uani 1 1 d . . . 
C20 C 0.86262(19) 0.52770(14) 0.14570(8) 0.0164(4) Uani 1 1 d . . . 
C21 C 0.8223(2) 0.32798(14) 0.03363(8) 0.0211(4) Uani 1 1 d . . . 
H21A H 0.8376 0.3598 -0.0006 0.025 Uiso 1 1 calc R . . 
H21B H 0.7451 0.2985 0.0310 0.025 Uiso 1 1 calc R . . 
C22 C 0.9139(2) 0.25197(15) 0.04181(10) 0.0268(5) Uani 1 1 d . . . 
H22A H 0.9165 0.2352 0.0801 0.032 Uiso 1 1 calc R . . 
H22B H 0.8904 0.1960 0.0217 0.032 Uiso 1 1 calc R . . 
C23 C 1.0338(2) 0.28075(17) 0.02407(11) 0.0325(6) Uani 1 1 d . . . 
H23A H 1.0342 0.2901 -0.0146 0.049 Uiso 1 1 calc R . . 
H23B H 1.0894 0.2321 0.0335 0.049 Uiso 1 1 calc R . . 
H23C H 1.0555 0.3387 0.0419 0.049 Uiso 1 1 calc R . . 
C24 C 0.6425(2) 0.33413(15) 0.12624(9) 0.0214(5) Uani 1 1 d . . . 
H24A H 0.6114 0.3158 0.0910 0.026 Uiso 1 1 calc R . . 
H24B H 0.5787 0.3614 0.1474 0.026 Uiso 1 1 calc R . . 
C25 C 0.6907(2) 0.24822(17) 0.15513(11) 0.0330(6) Uani 1 1 d . . . 
H25A H 0.7523 0.2203 0.1329 0.040 Uiso 1 1 calc R . . 
H25B H 0.7264 0.2682 0.1891 0.040 Uiso 1 1 calc R . . 
C26 C 0.6012(3) 0.17556(17) 0.16681(12) 0.0419(7) Uani 1 1 d . . . 
H26A H 0.5434 0.2008 0.1914 0.063 Uiso 1 1 calc R . . 
H26B H 0.6385 0.1215 0.1831 0.063 Uiso 1 1 calc R . . 
H26C H 0.5632 0.1570 0.1336 0.063 Uiso 1 1 calc R . . 
C27 C 0.6832(2) 0.49804(15) 0.20408(8) 0.0205(4) Uani 1 1 d . . . 
H27A H 0.6036 0.4775 0.1955 0.025 Uiso 1 1 calc R . . 
H27B H 0.6809 0.5659 0.2099 0.025 Uiso 1 1 calc R . . 
C28 C 0.7214(3) 0.45128(19) 0.25569(9) 0.0355(6) Uani 1 1 d . . . 
H28A H 0.7999 0.4729 0.2654 0.043 Uiso 1 1 calc R . . 
H28B H 0.7246 0.3833 0.2504 0.043 Uiso 1 1 calc R . . 
C29 C 0.6371(3) 0.4739(2) 0.30069(10) 0.0445(7) Uani 1 1 d . . . 
H29A H 0.6308 0.5413 0.3046 0.067 Uiso 1 1 calc R . . 
H29B H 0.6654 0.4470 0.3341 0.067 Uiso 1 1 calc R . . 
H29C H 0.5608 0.4480 0.2923 0.067 Uiso 1 1 calc R . . 
C30 C 0.91931(19) 0.60154(14) 0.17947(8) 0.0198(4) Uani 1 1 d . . . 
H30A H 0.8622 0.6263 0.2052 0.024 Uiso 1 1 calc R . . 
H30B H 0.9447 0.6533 0.1563 0.024 Uiso 1 1 calc R . . 
C31 C 1.0236(2) 0.56316(16) 0.20981(9) 0.0279(5) Uani 1 1 d . . . 
H31A H 0.9985 0.5099 0.2318 0.034 Uiso 1 1 calc R . . 
H31B H 1.0816 0.5403 0.1839 0.034 Uiso 1 1 calc R . . 
C32 C 1.0794(2) 0.6351(2) 0.24546(10) 0.0367(6) Uani 1 1 d . . . 
H32A H 1.1004 0.6896 0.2242 0.055 Uiso 1 1 calc R . . 
H32B H 1.1491 0.6089 0.2618 0.055 Uiso 1 1 calc R . . 
H32C H 1.0248 0.6534 0.2734 0.055 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 
Ga1 0.01575(12) 0.02118(11) 0.01914(11) -0.00035(9) 0.00279(9) -0.00257(10) 
Ga2 0.02581(14) 0.02261(11) 0.02068(11) 0.00483(9) 0.00224(11) 0.00110(11) 
Fe1 0.01256(14) 0.01453(12) 0.01406(12) 0.00011(10) -0.00056(12) 0.00002(13) 
Cl1 0.0241(3) 0.0340(3) 0.0206(2) -0.0054(2) 0.0050(2) -0.0030(2) 
Cl2 0.0266(3) 0.0293(3) 0.0367(3) -0.0053(2) 0.0053(3) -0.0125(3) 
Cl3 0.0431(4) 0.0457(4) 0.0247(3) -0.0050(3) 0.0019(3) 0.0082(3) 
Cl4 0.0381(4) 0.0298(3) 0.0482(4) -0.0022(3) 0.0133(3) -0.0100(3) 
Cl5 0.0264(3) 0.0347(3) 0.0524(4) 0.0048(3) 0.0008(3) -0.0008(3) 
Cl6 0.0539(5) 0.0527(4) 0.0286(3) 0.0191(3) 0.0034(3) 0.0145(4) 
P1 0.0174(3) 0.0190(2) 0.0170(2) 0.00222(19) 0.0010(2) -0.0005(2) 
P2 0.0132(3) 0.0175(2) 0.0182(2) -0.0021(2) -0.0005(2) 0.0005(2) 
C1 0.0161(11) 0.0211(10) 0.0142(9) 0.0024(8) -0.0035(8) 0.0005(8) 
C2 0.0130(11) 0.0195(9) 0.0175(9) 0.0019(8) -0.0025(8) 0.0021(8) 
C3 0.0145(11) 0.0175(9) 0.0195(10) 0.0024(8) -0.0012(8) 0.0044(8) 
C4 0.0194(11) 0.0146(9) 0.0185(9) 0.0003(8) -0.0010(8) 0.0036(8) 
C5 0.0187(12) 0.0247(10) 0.0200(9) -0.0033(9) -0.0017(8) 0.0014(9) 
C6 0.0306(14) 0.0342(12) 0.0183(10) 0.0007(10) -0.0027(9) -0.0017(11) 
C7 0.0495(19) 0.0545(16) 0.0201(11) -0.0088(12) -0.0076(12) -0.0063(15) 
C8 0.0158(11) 0.0230(10) 0.0209(10) 0.0012(8) -0.0010(8) -0.0026(9) 
C9 0.0215(12) 0.0301(11) 0.0323(12) 0.0085(10) -0.0071(10) -0.0042(10) 
C10 0.0158(12) 0.0405(13) 0.0439(14) 0.0077(11) -0.0050(11) -0.0019(11) 
C11 0.0182(11) 0.0231(10) 0.0225(10) 0.0001(9) 0.0033(9) 0.0034(9) 
C12 0.0234(14) 0.0355(13) 0.0429(14) 0.0020(12) 0.0034(11) 0.0088(11) 
C13 0.045(2) 0.0458(17) 0.069(2) 0.0019(16) 0.0285(17) 0.0174(15) 
C14 0.0213(11) 0.0179(9) 0.0224(9) -0.0011(8) -0.0007(9) -0.0020(10) 
C15 0.0352(15) 0.0184(11) 0.0398(13) -0.0039(10) -0.0102(12) 0.0035(10) 
C16 0.0512(18) 0.0209(11) 0.0447(14) -0.0063(10) -0.0026(14) 0.0016(13) 
C17 0.0151(11) 0.0169(9) 0.0206(10) 0.0002(8) -0.0033(8) 0.0001(8) 
C18 0.0136(11) 0.0162(9) 0.0194(9) 0.0016(7) -0.0027(8) 0.0017(8) 
C19 0.0160(10) 0.0172(9) 0.0148(8) 0.0028(7) -0.0011(8) 0.0028(9) 
C20 0.0168(10) 0.0184(9) 0.0140(9) -0.0003(8) -0.0030(8) 0.0022(8) 
C21 0.0193(11) 0.0208(10) 0.0232(10) -0.0062(8) -0.0022(9) 0.0012(9) 
C22 0.0272(13) 0.0182(10) 0.0350(12) -0.0062(9) -0.0006(10) 0.0025(9) 
C23 0.0282(14) 0.0321(12) 0.0372(13) -0.0065(11) 0.0037(11) 0.0096(11) 
C24 0.0197(12) 0.0211(10) 0.0235(10) 0.0007(9) 0.0000(9) -0.0024(9) 
C25 0.0320(15) 0.0257(12) 0.0413(14) 0.0120(11) -0.0054(12) -0.0027(11) 
C26 0.0342(16) 0.0265(12) 0.0648(19) 0.0164(13) 0.0013(14) -0.0033(12) 
C27 0.0201(12) 0.0255(10) 0.0161(9) 0.0008(8) 0.0031(8) 0.0019(9) 
C28 0.0425(17) 0.0471(15) 0.0169(10) 0.0074(10) 0.0054(10) 0.0140(13) 
C29 0.058(2) 0.0542(17) 0.0216(12) 0.0080(12) 0.0130(12) 0.0121(16) 
C30 0.0183(12) 0.0200(9) 0.0210(10) -0.0049(8) -0.0026(8) 0.0018(8) 
C31 0.0252(13) 0.0319(12) 0.0267(11) -0.0076(10) -0.0075(10) 0.0031(10) 
C32 0.0289(15) 0.0470(15) 0.0341(13) -0.0146(12) -0.0078(11) -0.0002(12) 

_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 
Ga1 Cl1 2.1536(7) . ? 
Ga1 Cl2 2.1627(8) . ? 
Ga1 P2 2.3831(7) . ? 
Ga1 P1 2.3902(11) . ? 
Ga1 Fe1 2.7396(9) . ? 
Ga2 Cl6 2.1662(7) . ? 
Ga2 Cl3 2.1697(7) . ? 
Ga2 Cl4 2.1730(9) . ? 
Ga2 Cl5 2.1736(12) . ? 
Fe1 C4 2.090(2) . ? 
Fe1 C1 2.1041(19) . ? 
Fe1 C20 2.109(2) . ? 
Fe1 C19 2.1121(19) . ? 
Fe1 C17 2.112(2) . ? 
Fe1 C2 2.115(2) . ? 
Fe1 C3 2.130(2) . ? 
Fe1 C18 2.132(2) . ? 
Fe1 P1 2.3707(7) . ? 
Fe1 P2 2.3728(11) . ? 
P1 C4 1.782(2) . ? 
P1 C1 1.791(2) . ? 
P2 C17 1.784(2) . ? 
P2 C20 1.784(2) . ? 
C1 C2 1.412(3) . ? 
C1 C5 1.503(3) . ? 
C2 C3 1.441(3) . ? 
C2 C8 1.505(3) . ? 
C3 C4 1.416(3) . ? 
C3 C11 1.509(3) . ? 
C4 C14 1.514(3) . ? 
C5 C6 1.533(3) . ? 
C6 C7 1.524(3) . ? 
C8 C9 1.546(3) . ? 
C9 C10 1.521(3) . ? 
C11 C12 1.531(3) . ? 
C12 C13 1.516(4) . ? 
C14 C15 1.513(3) . ? 
C15 C16 1.517(3) . ? 
C17 C18 1.416(3) . ? 
C17 C21 1.508(3) . ? 
C18 C19 1.449(3) . ? 
C18 C24 1.499(3) . ? 
C19 C20 1.413(3) . ? 
C19 C27 1.509(3) . ? 
C20 C30 1.511(3) . ? 
C21 C22 1.538(3) . ? 
C22 C23 1.514(4) . ? 
C24 C25 1.540(3) . ? 
C25 C26 1.502(3) . ? 
C27 C28 1.525(3) . ? 
C28 C29 1.527(3) . ? 
C30 C31 1.529(3) . ? 
C31 C32 1.515(3) . ? 

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 
Cl1 Ga1 Cl2 116.91(3) . . ? 
Cl1 Ga1 P2 109.06(3) . . ? 
Cl2 Ga1 P2 108.50(3) . . ? 
Cl1 Ga1 P1 105.12(2) . . ? 
Cl2 Ga1 P1 107.86(4) . . ? 
P2 Ga1 P1 109.15(2) . . ? 
Cl1 Ga1 Fe1 118.73(2) . . ? 
Cl2 Ga1 Fe1 124.29(2) . . ? 
P2 Ga1 Fe1 54.65(2) . . ? 
P1 Ga1 Fe1 54.54(3) . . ? 
Cl6 Ga2 Cl3 109.17(3) . . ? 
Cl6 Ga2 Cl4 106.87(4) . . ? 
Cl3 Ga2 Cl4 111.38(3) . . ? 
Cl6 Ga2 Cl5 109.89(3) . . ? 
Cl3 Ga2 Cl5 109.26(3) . . ? 
Cl4 Ga2 Cl5 110.23(3) . . ? 
C4 Fe1 C1 75.49(8) . . ? 
C4 Fe1 C20 103.14(8) . . ? 
C1 Fe1 C20 171.49(8) . . ? 
C4 Fe1 C19 114.60(8) . . ? 
C1 Fe1 C19 149.15(8) . . ? 
C20 Fe1 C19 39.10(8) . . ? 
C4 Fe1 C17 172.02(9) . . ? 
C1 Fe1 C17 105.20(8) . . ? 
C20 Fe1 C17 74.96(8) . . ? 
C19 Fe1 C17 68.96(8) . . ? 
C4 Fe1 C2 69.05(8) . . ? 
C1 Fe1 C2 39.10(8) . . ? 
C20 Fe1 C2 148.53(8) . . ? 
C19 Fe1 C2 114.61(8) . . ? 
C17 Fe1 C2 116.64(8) . . ? 
C4 Fe1 C3 39.20(8) . . ? 
C1 Fe1 C3 68.77(8) . . ? 
C20 Fe1 C3 115.61(8) . . ? 
C19 Fe1 C3 99.96(8) . . ? 
C17 Fe1 C3 148.64(8) . . ? 
C2 Fe1 C3 39.69(8) . . ? 
C4 Fe1 C18 147.87(8) . . ? 
C1 Fe1 C18 116.96(8) . . ? 
C20 Fe1 C18 68.68(8) . . ? 
C19 Fe1 C18 39.92(7) . . ? 
C17 Fe1 C18 38.97(8) . . ? 
C2 Fe1 C18 101.18(8) . . ? 
C3 Fe1 C18 114.46(8) . . ? 
C4 Fe1 P1 46.58(6) . . ? 
C1 Fe1 P1 46.73(6) . . ? 
C20 Fe1 P1 126.44(6) . . ? 
C19 Fe1 P1 158.73(6) . . ? 
C17 Fe1 P1 128.31(6) . . ? 
C2 Fe1 P1 71.34(6) . . ? 
C3 Fe1 P1 71.16(6) . . ? 
C18 Fe1 P1 161.34(5) . . ? 
C4 Fe1 P2 126.81(7) . . ? 
C1 Fe1 P2 127.66(6) . . ? 
C20 Fe1 P2 46.46(6) . . ? 
C19 Fe1 P2 71.42(6) . . ? 
C17 Fe1 P2 46.43(6) . . ? 
C2 Fe1 P2 160.57(6) . . ? 
C3 Fe1 P2 159.74(6) . . ? 
C18 Fe1 P2 71.11(6) . . ? 
P1 Fe1 P2 110.17(3) . . ? 
C4 Fe1 Ga1 86.74(6) . . ? 
C1 Fe1 Ga1 85.28(6) . . ? 
C20 Fe1 Ga1 86.25(6) . . ? 
C19 Fe1 Ga1 123.04(6) . . ? 
C17 Fe1 Ga1 85.40(6) . . ? 
C2 Fe1 Ga1 122.36(6) . . ? 
C3 Fe1 Ga1 123.30(6) . . ? 
C18 Fe1 Ga1 122.24(6) . . ? 
P1 Fe1 Ga1 55.20(2) . . ? 
P2 Fe1 Ga1 55.00(3) . . ? 
C4 P1 C1 91.84(10) . . ? 
C4 P1 Fe1 58.38(7) . . ? 
C1 P1 Fe1 58.78(6) . . ? 
C4 P1 Ga1 105.89(8) . . ? 
C1 P1 Ga1 103.94(8) . . ? 
Fe1 P1 Ga1 70.26(2) . . ? 
C17 P2 C20 92.09(10) . . ? 
C17 P2 Fe1 59.08(7) . . ? 
C20 P2 Fe1 58.97(7) . . ? 
C17 P2 Ga1 104.83(7) . . ? 
C20 P2 Ga1 105.95(7) . . ? 
Fe1 P2 Ga1 70.35(2) . . ? 
C2 C1 C5 126.09(19) . . ? 
C2 C1 P1 109.42(15) . . ? 
C5 C1 P1 123.26(15) . . ? 
C2 C1 Fe1 70.87(11) . . ? 
C5 C1 Fe1 131.05(15) . . ? 
P1 C1 Fe1 74.49(7) . . ? 
C1 C2 C3 113.87(18) . . ? 
C1 C2 C8 122.85(18) . . ? 
C3 C2 C8 123.14(18) . . ? 
C1 C2 Fe1 70.02(12) . . ? 
C3 C2 Fe1 70.69(12) . . ? 
C8 C2 Fe1 131.49(14) . . ? 
C4 C3 C2 113.06(18) . . ? 
C4 C3 C11 123.40(19) . . ? 
C2 C3 C11 123.37(19) . . ? 
C4 C3 Fe1 68.88(12) . . ? 
C2 C3 Fe1 69.62(12) . . ? 
C11 C3 Fe1 133.84(14) . . ? 
C3 C4 C14 126.85(19) . . ? 
C3 C4 P1 109.85(15) . . ? 
C14 C4 P1 122.52(16) . . ? 
C3 C4 Fe1 71.92(12) . . ? 
C14 C4 Fe1 127.72(15) . . ? 
P1 C4 Fe1 75.04(7) . . ? 
C1 C5 C6 112.18(17) . . ? 
C7 C6 C5 111.4(2) . . ? 
C2 C8 C9 112.10(17) . . ? 
C10 C9 C8 112.11(19) . . ? 
C3 C11 C12 111.55(19) . . ? 
C13 C12 C11 111.1(2) . . ? 
C15 C14 C4 113.68(19) . . ? 
C14 C15 C16 112.2(2) . . ? 
C18 C17 C21 125.95(19) . . ? 
C18 C17 P2 109.81(14) . . ? 
C21 C17 P2 123.04(17) . . ? 
C18 C17 Fe1 71.25(11) . . ? 
C21 C17 Fe1 130.77(15) . . ? 
P2 C17 Fe1 74.49(8) . . ? 
C17 C18 C19 113.20(19) . . ? 
C17 C18 C24 122.95(18) . . ? 
C19 C18 C24 123.50(18) . . ? 
C17 C18 Fe1 69.78(11) . . ? 
C19 C18 Fe1 69.31(11) . . ? 
C24 C18 Fe1 134.94(15) . . ? 
C20 C19 C18 113.44(18) . . ? 
C20 C19 C27 123.56(18) . . ? 
C18 C19 C27 123.00(19) . . ? 
C20 C19 Fe1 70.34(11) . . ? 
C18 C19 Fe1 70.77(11) . . ? 
C27 C19 Fe1 128.01(14) . . ? 
C19 C20 C30 127.60(18) . . ? 
C19 C20 P2 109.92(15) . . ? 
C30 C20 P2 121.04(16) . . ? 
C19 C20 Fe1 70.56(11) . . ? 
C30 C20 Fe1 132.43(14) . . ? 
P2 C20 Fe1 74.57(8) . . ? 
C17 C21 C22 113.63(18) . . ? 
C23 C22 C21 113.31(19) . . ? 
C18 C24 C25 109.75(19) . . ? 
C26 C25 C24 113.8(2) . . ? 
C19 C27 C28 114.19(18) . . ? 
C27 C28 C29 110.4(2) . . ? 
C20 C30 C31 111.46(17) . . ? 
C32 C31 C30 112.4(2) . . ? 

_diffrn_measured_fraction_theta_max     .996 
_diffrn_reflns_theta_full              30.03 
_diffrn_measured_fraction_theta_full    .996 
_refine_diff_density_max     .402 
_refine_diff_density_min    -.560 
_refine_diff_density_rms     .074 
#===============================================================================
#===END