Supplementary Material (ESI) for Dalton Transactions
This journal is (c) The Royal Society of Chemistry 2002

data_global

_journal_coden_Cambridge      186


loop_
_publ_author_name
'Long, Nicholas'
'Fontani, Marco'
'Gibson, Vernon C.'
'White, Andrew J.P.'
'Williams, Charlotte K.'
'Williams, David J.'
'Zanello, Piero'

_publ_contact_author_name     	'Dr Nicholas Long'  
_publ_contact_author_address 
;
Department of Chemistry
Imperial College of Science
Exhibition Road
South Kensington
London
SW7 2AY
UNITED KINGDOM
;

_publ_contact_author_email       'N.LONG@IC.AC.UK'

_publ_requested_journal       'Dalton Transactions'


_publ_section_title		
;
Synthesis, Characterisation and Catalytic Activity of Metal
Complexes of Neutral, Asymmetric P/S Ferrocenediyl Ligands
;

data_NL0001 

_database_code_CSD	187540


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C23 H21 P S Br2 Fe Ni' 
_chemical_formula_weight          634.81 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'P'  'P'   0.1023   0.0942 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'S'  'S'   0.1246   0.1234 
'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' 
'Ni'  'Ni'   0.3393   1.1124 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Br'  'Br'  -0.2901   2.4595 
'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                    9.9282(8) 
_cell_length_b                    15.880(3) 
_cell_length_c                    17.155(2) 
_cell_angle_alpha                 64.824(10) 
_cell_angle_beta                  78.563(7) 
_cell_angle_gamma                 87.622(11) 
_cell_volume                      2396.4(5) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     21 
_cell_measurement_theta_min       5.36 
_cell_measurement_theta_max       12.49 

_exptl_crystal_description        blocks 
_exptl_crystal_colour             'Dark olive green' 
_exptl_crystal_size_max           0.70 
_exptl_crystal_size_mid           0.57 
_exptl_crystal_size_min           0.19 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.760 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1256 
_exptl_absorpt_coefficient_mu     4.887 
_exptl_absorpt_correction_type    'Face-indexed numerical' 
_exptl_absorpt_correction_T_min   0.0801 
_exptl_absorpt_correction_T_max   0.4295 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             8622 
_diffrn_reflns_av_R_equivalents   0.0380 
_diffrn_reflns_av_sigmaI/netI     0.0750 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        11 
_diffrn_reflns_limit_k_min        -17 
_diffrn_reflns_limit_k_max        17 
_diffrn_reflns_limit_l_min        -19 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          2.10 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              8109 
_reflns_number_observed           5159 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 951 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0419P)^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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00004(15) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          7158 
_refine_ls_number_parameters      488 
_refine_ls_number_restraints      5 
_refine_ls_R_factor_all           0.0958 
_refine_ls_R_factor_obs           0.0487 
_refine_ls_wR_factor_all          0.1153 
_refine_ls_wR_factor_obs          0.0948 
_refine_ls_goodness_of_fit_all    1.010 
_refine_ls_goodness_of_fit_obs    1.092 
_refine_ls_restrained_S_all       1.042 
_refine_ls_restrained_S_obs       1.092 
_refine_ls_shift/esd_max          0.000 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Ni Ni 0.76460(9) 0.31775(6) 0.72106(6) 0.0427(2) Uani 1 d . . 
Fe Fe 0.52836(10) 0.41989(6) 0.87535(7) 0.0410(2) Uani 1 d . . 
Br1 Br 0.86648(10) 0.23448(7) 0.84227(6) 0.0704(3) Uani 1 d . . 
Br2 Br 0.84181(9) 0.32462(6) 0.57975(6) 0.0612(2) Uani 1 d . . 
S S 0.7464(2) 0.47677(12) 0.67763(11) 0.0439(4) Uani 1 d . . 
P P 0.5342(2) 0.27638(11) 0.77345(11) 0.0368(4) Uani 1 d D . 
C C 0.9214(8) 0.5226(7) 0.6511(6) 0.072(3) Uani 1 d . . 
H0A H 0.9708(8) 0.5152(7) 0.6005(6) 0.108 Uiso 1 calc R . 
H0B H 0.9653(8) 0.4894(7) 0.7000(6) 0.108 Uiso 1 calc R . 
H0C H 0.9211(8) 0.5875(7) 0.6387(6) 0.108 Uiso 1 calc R . 
C1 C 0.5604(9) 0.5509(5) 0.7765(6) 0.065(2) Uani 1 d . . 
H1A H 0.5070(9) 0.5787(5) 0.7341(6) 0.078 Uiso 1 calc R . 
C2 C 0.5410(11) 0.5540(6) 0.8590(6) 0.072(3) Uani 1 d . . 
H2A H 0.4717(11) 0.5841(6) 0.8808(6) 0.086 Uiso 1 calc R . 
C3 C 0.6430(11) 0.5042(7) 0.9023(6) 0.078(3) Uani 1 d . . 
H3A H 0.6535(11) 0.4965(7) 0.9576(6) 0.093 Uiso 1 calc R . 
C4 C 0.7289(8) 0.4671(5) 0.8489(5) 0.051(2) Uani 1 d . . 
H4A H 0.8037(8) 0.4303(5) 0.8626(5) 0.061 Uiso 1 calc R . 
C5 C 0.6772(7) 0.4974(4) 0.7705(5) 0.045(2) Uani 1 d . . 
C6 C 0.3527(7) 0.3636(5) 0.8690(6) 0.051(2) Uani 1 d . . 
H6A H 0.2986(7) 0.3921(5) 0.8271(6) 0.062 Uiso 1 calc R . 
C7 C 0.3385(8) 0.3697(6) 0.9503(6) 0.060(2) Uani 1 d . . 
H7A H 0.2729(8) 0.4030(6) 0.9707(6) 0.072 Uiso 1 calc R . 
C8 C 0.4385(9) 0.3176(5) 0.9948(5) 0.060(2) Uani 1 d . . 
H8A H 0.4506(9) 0.3099(5) 1.0498(5) 0.071 Uiso 1 calc R . 
C9 C 0.5179(8) 0.2788(5) 0.9417(5) 0.050(2) Uani 1 d . . 
H9A H 0.5924(8) 0.2417(5) 0.9554(5) 0.060 Uiso 1 calc R . 
C10 C 0.4643(7) 0.3064(4) 0.8627(4) 0.0397(14) Uani 1 d . . 
C11 C 0.4104(5) 0.1016(3) 0.8956(3) 0.066(2) Uani 1 d G . 
H11A H 0.3646(5) 0.1322(3) 0.9282(3) 0.080 Uiso 1 calc R . 
C12 C 0.3866(6) 0.0063(3) 0.9252(3) 0.082(3) Uani 1 d G . 
H12A H 0.3249(8) -0.0269(4) 0.9775(4) 0.099 Uiso 1 calc R . 
C13 C 0.4551(6) -0.0394(2) 0.8766(4) 0.070(3) Uani 1 d G . 
H13A H 0.4392(9) -0.1031(2) 0.8964(5) 0.084 Uiso 1 calc R . 
C14 C 0.5473(6) 0.0103(3) 0.7984(3) 0.067(2) Uani 1 d G . 
H14A H 0.5931(8) -0.0203(4) 0.7659(5) 0.080 Uiso 1 calc R . 
C15 C 0.5711(5) 0.1055(3) 0.7688(3) 0.055(2) Uani 1 d G . 
H15A H 0.6328(7) 0.1388(4) 0.7165(3) 0.067 Uiso 1 calc R . 
C16 C 0.5027(5) 0.1512(2) 0.8174(3) 0.0410(15) Uani 1 d G . 
C17 C 0.2790(6) 0.2880(5) 0.7242(4) 0.044(2) Uani 0.65 d PGD 1 
H17A H 0.2451(6) 0.2471(5) 0.7823(4) 0.053 Uiso 0.65 calc PR 1 
C18 C 0.1915(5) 0.3197(6) 0.6646(5) 0.060(3) Uani 0.65 d PG 1 
H18A H 0.0991(6) 0.3000(9) 0.6829(7) 0.072 Uiso 0.65 calc PR 1 
C19 C 0.2421(8) 0.3810(7) 0.5776(5) 0.071(4) Uani 0.65 d PG 1 
H19A H 0.1836(10) 0.4022(10) 0.5377(6) 0.086 Uiso 0.65 calc PR 1 
C20 C 0.3802(8) 0.4105(7) 0.5503(4) 0.108(7) Uani 0.65 d PG 1 
H20A H 0.4141(11) 0.4515(10) 0.4921(5) 0.130 Uiso 0.65 calc PR 1 
C21 C 0.4678(6) 0.3788(7) 0.6099(5) 0.071(4) Uani 0.65 d PGD 1 
H21A H 0.5602(6) 0.3986(10) 0.5916(6) 0.085 Uiso 0.65 calc PR 1 
C22 C 0.4172(6) 0.3176(6) 0.6968(4) 0.040(4) Uani 0.65 d PGD 1 
C17A C 0.3259(19) 0.2814(8) 0.6829(13) 0.074(8) Uiso 0.35 d PGD 2 
H17B H 0.3247(19) 0.2167(8) 0.7119(13) 0.088 Uiso 0.35 calc PR 2 
C18A C 0.2384(18) 0.3238(11) 0.6246(14) 0.085(10) Uiso 0.35 d PG 2 
H18B H 0.1786(25) 0.2875(14) 0.6146(19) 0.102 Uiso 0.35 calc PR 2 
C19A C 0.2402(17) 0.4203(11) 0.5812(12) 0.053(7) Uiso 0.35 d PG 2 
H19B H 0.1817(24) 0.4487(15) 0.5422(16) 0.064 Uiso 0.35 calc PR 2 
C20A C 0.3296(19) 0.4745(8) 0.5960(12) 0.089(8) Uiso 0.35 d PG 2 
H20B H 0.3308(27) 0.5391(9) 0.5670(17) 0.106 Uiso 0.35 calc PR 2 
C21A C 0.4171(17) 0.4321(10) 0.6543(12) 0.068(6) Uiso 0.35 d PGD 2 
H21B H 0.4769(24) 0.4683(13) 0.6643(17) 0.082 Uiso 0.35 calc PR 2 
C22A C 0.4153(16) 0.3355(11) 0.6978(10) 0.042(8) Uiso 0.35 d PGD 2 
Ni' Ni 0.83515(9) 0.28047(6) 0.20402(7) 0.0473(2) Uani 1 d . . 
Fe' Fe 0.99696(11) 0.04180(7) 0.20684(7) 0.0500(3) Uani 1 d . . 
Br1' Br 0.63853(9) 0.22240(7) 0.18394(8) 0.0769(3) Uani 1 d . . 
Br2' Br 0.87539(12) 0.42741(6) 0.19669(9) 0.0851(3) Uani 1 d . . 
S' S 1.0204(2) 0.27832(13) 0.09960(13) 0.0510(4) Uani 1 d . . 
P' P 0.8897(2) 0.16522(12) 0.32752(12) 0.0398(4) Uani 1 d . . 
C' C 0.9616(10) 0.3428(6) -0.0015(5) 0.075(3) Uani 1 d . . 
H'A H 0.9474(10) 0.4058(6) -0.0093(5) 0.113 Uiso 1 calc R . 
H'B H 0.8767(10) 0.3143(6) 0.0006(5) 0.113 Uiso 1 calc R . 
H'C H 1.0295(10) 0.3426(6) -0.0499(5) 0.113 Uiso 1 calc R . 
C1' C 1.1606(8) 0.1182(6) 0.1124(6) 0.064(2) Uani 1 d . . 
H1'A H 1.2405(8) 0.1383(6) 0.1213(6) 0.077 Uiso 1 calc R . 
C2' C 1.1407(12) 0.0328(7) 0.1078(6) 0.083(3) Uani 1 d . . 
H2'A H 1.2046(12) -0.0129(7) 0.1137(6) 0.099 Uiso 1 calc R . 
C3' C 1.0072(13) 0.0294(7) 0.0927(7) 0.086(3) Uani 1 d . . 
H3'A H 0.9679(13) -0.0190(7) 0.0865(7) 0.103 Uiso 1 calc R . 
C4' C 0.9423(10) 0.1126(6) 0.0883(6) 0.067(2) Uani 1 d . . 
H4'A H 0.8538(10) 0.1284(6) 0.0790(6) 0.080 Uiso 1 calc R . 
C5' C 1.0399(7) 0.1675(5) 0.1013(5) 0.051(2) Uani 1 d . . 
C6' C 1.0341(9) 0.0010(6) 0.3325(5) 0.058(2) Uani 1 d . . 
H6'A H 1.1134(9) 0.0138(6) 0.3475(5) 0.070 Uiso 1 calc R . 
C7' C 1.0046(11) -0.0777(6) 0.3176(6) 0.076(3) Uani 1 d . . 
H7'A H 1.0630(11) -0.1261(6) 0.3215(6) 0.091 Uiso 1 calc R . 
C8' C 0.8747(11) -0.0710(6) 0.2961(7) 0.074(3) Uani 1 d . . 
H8'A H 0.8325(11) -0.1137(6) 0.2835(7) 0.089 Uiso 1 calc R . 
C9' C 0.8192(8) 0.0111(5) 0.2969(6) 0.058(2) Uani 1 d . . 
H9'A H 0.7338(8) 0.0326(5) 0.2846(6) 0.070 Uiso 1 calc R . 
C10' C 0.9153(8) 0.0560(5) 0.3195(5) 0.048(2) Uani 1 d . . 
C11' C 0.7074(6) 0.0519(3) 0.4830(4) 0.074(3) Uani 1 d G . 
H11B H 0.7477(6) 0.0010(3) 0.4759(4) 0.089 Uiso 1 calc R . 
C12' C 0.6013(6) 0.0380(4) 0.5543(3) 0.089(3) Uani 1 d G . 
H12B H 0.5706(9) -0.0222(5) 0.5949(5) 0.107 Uiso 1 calc R . 
C13' C 0.5410(5) 0.1140(6) 0.5649(4) 0.095(4) Uani 1 d G . 
H13B H 0.4700(7) 0.1047(8) 0.6126(5) 0.115 Uiso 1 calc R . 
C14' C 0.5869(6) 0.2039(5) 0.5042(5) 0.091(4) Uani 1 d G . 
H14B H 0.5466(8) 0.2548(6) 0.5113(6) 0.110 Uiso 1 calc R . 
C15' C 0.6931(6) 0.2179(3) 0.4330(4) 0.069(2) Uani 1 d G . 
H15B H 0.7238(9) 0.2780(3) 0.3924(5) 0.083 Uiso 1 calc R . 
C16' C 0.7533(5) 0.1418(4) 0.4224(3) 0.053(2) Uani 1 d G . 
C17' C 1.0407(5) 0.1881(4) 0.4401(3) 0.069(2) Uani 1 d G . 
H17B' H 0.9586(5) 0.1738(4) 0.4813(3) 0.082 Uiso 1 calc R . 
C18' C 1.1609(6) 0.2074(5) 0.4607(3) 0.092(3) Uani 1 d G . 
H18B' H 1.1593(9) 0.2060(7) 0.5156(4) 0.111 Uiso 1 calc R . 
C19' C 1.2836(5) 0.2287(5) 0.3991(4) 0.089(3) Uani 1 d G . 
H19B' H 1.3640(6) 0.2416(7) 0.4129(6) 0.107 Uiso 1 calc R . 
C20' C 1.2860(4) 0.2307(5) 0.3171(4) 0.087(3) Uani 1 d G . 
H20B' H 1.3681(5) 0.2450(7) 0.2759(5) 0.105 Uiso 1 calc R . 
C21' C 1.1658(5) 0.2114(4) 0.2965(3) 0.072(2) Uani 1 d G . 
H21B' H 1.1675(7) 0.2128(7) 0.2416(3) 0.086 Uiso 1 calc R . 
C22' C 1.0432(4) 0.1901(4) 0.3580(3) 0.048(2) Uani 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 
Ni 0.0418(4) 0.0414(5) 0.0417(5) -0.0157(4) -0.0061(4) 0.0016(4) 
Fe 0.0485(5) 0.0332(5) 0.0380(5) -0.0153(4) -0.0003(4) -0.0023(4) 
Br1 0.0784(6) 0.0743(6) 0.0604(5) -0.0246(5) -0.0319(5) 0.0241(5) 
Br2 0.0669(5) 0.0703(5) 0.0483(5) -0.0305(4) -0.0043(4) 0.0060(4) 
S 0.0481(9) 0.0402(9) 0.0355(9) -0.0103(7) -0.0039(7) -0.0045(7) 
P 0.0418(8) 0.0345(8) 0.0334(9) -0.0135(7) -0.0073(7) -0.0017(7) 
C 0.052(4) 0.081(6) 0.074(6) -0.034(5) 0.016(4) -0.023(4) 
C1 0.067(5) 0.037(4) 0.073(6) -0.013(4) 0.004(4) 0.006(3) 
C2 0.099(7) 0.044(4) 0.062(6) -0.028(4) 0.019(5) 0.001(4) 
C3 0.103(7) 0.074(6) 0.062(6) -0.045(5) 0.020(5) -0.048(6) 
C4 0.049(4) 0.065(5) 0.043(4) -0.029(4) 0.000(3) -0.011(3) 
C5 0.050(4) 0.034(3) 0.047(4) -0.015(3) -0.007(3) -0.001(3) 
C6 0.039(4) 0.057(4) 0.063(5) -0.033(4) -0.003(3) 0.000(3) 
C7 0.053(4) 0.064(5) 0.066(5) -0.044(5) 0.020(4) -0.013(4) 
C8 0.082(6) 0.053(4) 0.034(4) -0.016(4) 0.009(4) -0.022(4) 
C9 0.070(5) 0.032(3) 0.043(4) -0.009(3) -0.013(4) -0.004(3) 
C10 0.046(3) 0.034(3) 0.034(3) -0.011(3) -0.002(3) -0.008(3) 
C11 0.094(6) 0.054(5) 0.048(5) -0.025(4) 0.006(4) -0.017(4) 
C12 0.119(8) 0.056(5) 0.059(6) -0.023(5) 0.015(6) -0.034(5) 
C13 0.109(7) 0.034(4) 0.060(5) -0.009(4) -0.022(5) -0.016(4) 
C14 0.091(6) 0.053(5) 0.074(6) -0.044(5) -0.018(5) 0.017(4) 
C15 0.066(5) 0.045(4) 0.050(5) -0.018(4) -0.005(4) 0.002(3) 
C16 0.051(4) 0.034(3) 0.038(4) -0.013(3) -0.011(3) -0.004(3) 
C17 0.044(6) 0.042(6) 0.040(6) -0.010(5) -0.010(5) -0.002(4) 
C18 0.044(6) 0.068(8) 0.066(9) -0.028(7) -0.008(6) 0.001(6) 
C19 0.062(8) 0.079(11) 0.060(9) -0.008(9) -0.032(7) -0.006(7) 
C20 0.071(9) 0.130(15) 0.058(9) 0.029(10) -0.024(8) -0.024(9) 
C21 0.041(6) 0.095(10) 0.038(7) 0.011(7) -0.013(5) -0.008(6) 
C22 0.035(6) 0.041(6) 0.053(8) -0.029(6) -0.009(5) 0.000(4) 
Ni' 0.0450(5) 0.0436(5) 0.0513(6) -0.0178(4) -0.0116(4) 0.0058(4) 
Fe' 0.0614(6) 0.0433(6) 0.0417(6) -0.0181(5) -0.0032(5) 0.0068(5) 
Br1' 0.0533(5) 0.0810(6) 0.1220(9) -0.0613(6) -0.0337(5) 0.0139(4) 
Br2' 0.1038(7) 0.0473(5) 0.1114(9) -0.0340(5) -0.0366(7) 0.0044(5) 
S' 0.0500(9) 0.0478(10) 0.0405(10) -0.0063(8) -0.0051(8) -0.0020(8) 
P' 0.0368(8) 0.0438(9) 0.0363(9) -0.0166(8) -0.0019(7) -0.0019(7) 
C' 0.087(6) 0.074(6) 0.033(4) 0.009(4) -0.016(4) -0.004(5) 
C1' 0.056(4) 0.077(6) 0.048(5) -0.020(4) -0.001(4) 0.010(4) 
C2' 0.104(8) 0.082(7) 0.055(6) -0.034(5) 0.006(5) 0.028(6) 
C3' 0.125(9) 0.082(7) 0.056(6) -0.042(5) -0.001(6) 0.000(6) 
C4' 0.083(6) 0.077(6) 0.043(5) -0.027(4) -0.020(4) 0.016(5) 
C5' 0.053(4) 0.055(4) 0.031(4) -0.011(3) 0.002(3) 0.003(3) 
C6' 0.065(5) 0.061(5) 0.043(4) -0.016(4) -0.013(4) 0.016(4) 
C7' 0.115(8) 0.045(5) 0.054(5) -0.014(4) -0.004(5) 0.021(5) 
C8' 0.098(7) 0.048(5) 0.075(6) -0.032(5) 0.000(5) -0.014(5) 
C9' 0.062(5) 0.047(4) 0.059(5) -0.020(4) 0.001(4) -0.009(4) 
C10' 0.061(4) 0.037(4) 0.038(4) -0.011(3) -0.002(3) -0.004(3) 
C11' 0.075(6) 0.086(6) 0.054(5) -0.032(5) 0.015(4) -0.023(5) 
C12' 0.085(7) 0.120(9) 0.049(5) -0.033(6) 0.016(5) -0.036(6) 
C13' 0.052(5) 0.181(13) 0.069(7) -0.071(9) 0.002(5) -0.016(7) 
C14' 0.059(5) 0.160(12) 0.099(9) -0.097(9) -0.018(6) 0.027(6) 
C15' 0.056(5) 0.102(7) 0.061(6) -0.050(5) -0.002(4) 0.003(5) 
C16' 0.039(4) 0.083(5) 0.046(4) -0.038(4) -0.003(3) -0.008(4) 
C17' 0.059(5) 0.088(6) 0.046(5) -0.016(5) -0.009(4) -0.015(4) 
C18' 0.089(7) 0.104(8) 0.072(7) -0.014(6) -0.037(6) -0.023(6) 
C19' 0.069(6) 0.092(7) 0.090(8) -0.010(6) -0.042(6) -0.014(5) 
C20' 0.044(5) 0.092(7) 0.093(8) -0.011(6) 0.000(5) -0.019(4) 
C21' 0.050(4) 0.094(7) 0.058(5) -0.021(5) 0.000(4) -0.021(4) 
C22' 0.043(4) 0.045(4) 0.047(4) -0.012(3) -0.008(3) -0.001(3) 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Ni P 2.298(2) . ? 
Ni S 2.319(2) . ? 
Ni Br1 2.3408(13) . ? 
Ni Br2 2.3497(13) . ? 
Fe C9 2.032(7) . ? 
Fe C2 2.032(8) . ? 
Fe C7 2.033(7) . ? 
Fe C6 2.035(7) . ? 
Fe C5 2.036(7) . ? 
Fe C1 2.036(8) . ? 
Fe C3 2.041(8) . ? 
Fe C10 2.045(6) . ? 
Fe C8 2.049(7) . ? 
Fe C4 2.051(7) . ? 
S C5 1.764(7) . ? 
S C 1.807(7) . ? 
P C10 1.796(7) . ? 
P C16 1.817(3) . ? 
P C22 1.821(5) . ? 
P C22A 1.855(10) . ? 
C1 C2 1.412(13) . ? 
C1 C5 1.422(11) . ? 
C2 C3 1.390(14) . ? 
C3 C4 1.422(12) . ? 
C4 C5 1.415(10) . ? 
C6 C7 1.418(11) . ? 
C6 C10 1.420(10) . ? 
C7 C8 1.397(12) . ? 
C8 C9 1.408(11) . ? 
C9 C10 1.440(10) . ? 
C11 C12 1.39 . ? 
C11 C16 1.39 . ? 
C12 C13 1.39 . ? 
C13 C14 1.39 . ? 
C14 C15 1.39 . ? 
C15 C16 1.39 . ? 
C17 C18 1.39 . ? 
C17 C22 1.39 . ? 
C18 C19 1.39 . ? 
C19 C20 1.39 . ? 
C20 C21 1.39 . ? 
C21 C22 1.39 . ? 
C17A C18A 1.39 . ? 
C17A C22A 1.39 . ? 
C18A C19A 1.39 . ? 
C19A C20A 1.39 . ? 
C20A C21A 1.39 . ? 
C21A C22A 1.39 . ? 
Ni' P' 2.281(2) . ? 
Ni' S' 2.310(2) . ? 
Ni' Br2' 2.3298(13) . ? 
Ni' Br1' 2.3380(12) . ? 
Fe' C9' 2.021(8) . ? 
Fe' C3' 2.033(9) . ? 
Fe' C4' 2.033(8) . ? 
Fe' C5' 2.034(7) . ? 
Fe' C8' 2.034(9) . ? 
Fe' C2' 2.043(9) . ? 
Fe' C10' 2.043(7) . ? 
Fe' C1' 2.045(9) . ? 
Fe' C7' 2.048(9) . ? 
Fe' C6' 2.076(8) . ? 
S' C5' 1.750(8) . ? 
S' C' 1.800(8) . ? 
P' C10' 1.801(7) . ? 
P' C16' 1.809(4) . ? 
P' C22' 1.815(4) . ? 
C1' C5' 1.405(11) . ? 
C1' C2' 1.415(13) . ? 
C2' C3' 1.408(15) . ? 
C3' C4' 1.425(13) . ? 
C4' C5' 1.438(11) . ? 
C6' C7' 1.430(12) . ? 
C6' C10' 1.434(11) . ? 
C7' C8' 1.398(14) . ? 
C8' C9' 1.398(12) . ? 
C9' C10' 1.417(10) . ? 
C11' C12' 1.39 . ? 
C11' C16' 1.39 . ? 
C12' C13' 1.39 . ? 
C13' C14' 1.39 . ? 
C14' C15' 1.39 . ? 
C15' C16' 1.39 . ? 
C17' C18' 1.39 . ? 
C17' C22' 1.39 . ? 
C18' C19' 1.39 . ? 
C19' C20' 1.39 . ? 
C20' C21' 1.39 . ? 
C21' C22' 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 
P Ni S 97.22(7) . . ? 
P Ni Br1 104.30(6) . . ? 
S Ni Br1 117.74(6) . . ? 
P Ni Br2 112.66(6) . . ? 
S Ni Br2 96.77(6) . . ? 
Br1 Ni Br2 125.03(5) . . ? 
C9 Fe C2 156.6(4) . . ? 
C9 Fe C7 67.8(3) . . ? 
C2 Fe C7 105.0(4) . . ? 
C9 Fe C6 68.7(3) . . ? 
C2 Fe C6 121.3(4) . . ? 
C7 Fe C6 40.8(3) . . ? 
C9 Fe C5 125.8(3) . . ? 
C2 Fe C5 68.1(3) . . ? 
C7 Fe C5 160.1(3) . . ? 
C6 Fe C5 125.5(3) . . ? 
C9 Fe C1 162.0(3) . . ? 
C2 Fe C1 40.6(4) . . ? 
C7 Fe C1 121.8(4) . . ? 
C6 Fe C1 107.8(4) . . ? 
C5 Fe C1 40.9(3) . . ? 
C9 Fe C3 122.8(4) . . ? 
C2 Fe C3 39.9(4) . . ? 
C7 Fe C3 119.9(3) . . ? 
C6 Fe C3 156.0(4) . . ? 
C5 Fe C3 67.5(3) . . ? 
C1 Fe C3 67.8(4) . . ? 
C9 Fe C10 41.4(3) . . ? 
C2 Fe C10 158.8(4) . . ? 
C7 Fe C10 68.5(3) . . ? 
C6 Fe C10 40.7(3) . . ? 
C5 Fe C10 110.9(3) . . ? 
C1 Fe C10 124.4(3) . . ? 
C3 Fe C10 160.9(4) . . ? 
C9 Fe C8 40.4(3) . . ? 
C2 Fe C8 120.0(3) . . ? 
C7 Fe C8 40.0(3) . . ? 
C6 Fe C8 68.3(3) . . ? 
C5 Fe C8 159.7(3) . . ? 
C1 Fe C8 156.4(3) . . ? 
C3 Fe C8 105.8(3) . . ? 
C10 Fe C8 68.8(3) . . ? 
C9 Fe C4 108.7(3) . . ? 
C2 Fe C4 68.5(4) . . ? 
C7 Fe C4 156.3(3) . . ? 
C6 Fe C4 162.0(3) . . ? 
C5 Fe C4 40.5(3) . . ? 
C1 Fe C4 68.9(3) . . ? 
C3 Fe C4 40.7(3) . . ? 
C10 Fe C4 125.5(3) . . ? 
C8 Fe C4 122.0(3) . . ? 
C5 S C 101.5(4) . . ? 
C5 S Ni 109.2(2) . . ? 
C S Ni 104.9(3) . . ? 
C10 P C16 105.4(3) . . ? 
C10 P C22 106.9(4) . . ? 
C16 P C22 100.7(3) . . ? 
C10 P C22A 100.4(6) . . ? 
C16 P C22A 108.9(5) . . ? 
C10 P Ni 112.2(2) . . ? 
C16 P Ni 111.5(2) . . ? 
C22 P Ni 118.9(2) . . ? 
C22A P Ni 117.4(6) . . ? 
C2 C1 C5 106.9(8) . . ? 
C2 C1 Fe 69.5(5) . . ? 
C5 C1 Fe 69.6(4) . . ? 
C3 C2 C1 108.4(8) . . ? 
C3 C2 Fe 70.4(5) . . ? 
C1 C2 Fe 69.9(4) . . ? 
C2 C3 C4 109.5(8) . . ? 
C2 C3 Fe 69.7(5) . . ? 
C4 C3 Fe 70.0(4) . . ? 
C5 C4 C3 106.0(8) . . ? 
C5 C4 Fe 69.2(4) . . ? 
C3 C4 Fe 69.3(4) . . ? 
C4 C5 C1 109.1(7) . . ? 
C4 C5 S 126.7(6) . . ? 
C1 C5 S 124.1(6) . . ? 
C4 C5 Fe 70.3(4) . . ? 
C1 C5 Fe 69.6(4) . . ? 
S C5 Fe 127.7(3) . . ? 
C7 C6 C10 107.9(7) . . ? 
C7 C6 Fe 69.5(4) . . ? 
C10 C6 Fe 70.0(4) . . ? 
C8 C7 C6 109.1(7) . . ? 
C8 C7 Fe 70.6(4) . . ? 
C6 C7 Fe 69.7(4) . . ? 
C7 C8 C9 107.9(7) . . ? 
C7 C8 Fe 69.4(4) . . ? 
C9 C8 Fe 69.2(4) . . ? 
C8 C9 C10 108.5(7) . . ? 
C8 C9 Fe 70.5(4) . . ? 
C10 C9 Fe 69.8(4) . . ? 
C6 C10 C9 106.6(6) . . ? 
C6 C10 P 128.3(5) . . ? 
C9 C10 P 125.1(5) . . ? 
C6 C10 Fe 69.2(4) . . ? 
C9 C10 Fe 68.8(4) . . ? 
P C10 Fe 124.7(3) . . ? 
C12 C11 C16 120.0 . . ? 
C13 C12 C11 120.0 . . ? 
C12 C13 C14 120.0 . . ? 
C15 C14 C13 120.0 . . ? 
C14 C15 C16 120.0 . . ? 
C15 C16 C11 120.0 . . ? 
C15 C16 P 117.8(3) . . ? 
C11 C16 P 122.1(3) . . ? 
C18 C17 C22 120.0 . . ? 
C19 C18 C17 120.0 . . ? 
C18 C19 C20 120.0 . . ? 
C19 C20 C21 120.0 . . ? 
C20 C21 C22 120.0 . . ? 
C21 C22 C17 120.0 . . ? 
C21 C22 P 119.2(4) . . ? 
C17 C22 P 120.8(4) . . ? 
C18A C17A C22A 120.0 . . ? 
C17A C18A C19A 120.0 . . ? 
C20A C19A C18A 120.0 . . ? 
C19A C20A C21A 120.0 . . ? 
C22A C21A C20A 120.0 . . ? 
C21A C22A C17A 120.0 . . ? 
C21A C22A P 121.2(9) . . ? 
C17A C22A P 118.7(9) . . ? 
P' Ni' S' 100.20(7) . . ? 
P' Ni' Br2' 111.45(6) . . ? 
S' Ni' Br2' 99.69(7) . . ? 
P' Ni' Br1' 105.12(6) . . ? 
S' Ni' Br1' 108.74(7) . . ? 
Br2' Ni' Br1' 128.14(5) . . ? 
C9' Fe' C3' 120.8(4) . . ? 
C9' Fe' C4' 105.5(4) . . ? 
C3' Fe' C4' 41.0(4) . . ? 
C9' Fe' C5' 122.8(3) . . ? 
C3' Fe' C5' 68.9(4) . . ? 
C4' Fe' C5' 41.4(3) . . ? 
C9' Fe' C8' 40.3(3) . . ? 
C3' Fe' C8' 102.6(4) . . ? 
C4' Fe' C8' 117.0(4) . . ? 
C5' Fe' C8' 155.1(4) . . ? 
C9' Fe' C2' 157.0(4) . . ? 
C3' Fe' C2' 40.4(4) . . ? 
C4' Fe' C2' 68.7(4) . . ? 
C5' Fe' C2' 68.4(4) . . ? 
C8' Fe' C2' 120.9(4) . . ? 
C9' Fe' C10' 40.8(3) . . ? 
C3' Fe' C10' 159.8(4) . . ? 
C4' Fe' C10' 125.8(3) . . ? 
C5' Fe' C10' 111.7(3) . . ? 
C8' Fe' C10' 68.1(3) . . ? 
C2' Fe' C10' 159.7(4) . . ? 
C9' Fe' C1' 160.0(3) . . ? 
C3' Fe' C1' 68.1(4) . . ? 
C4' Fe' C1' 68.6(4) . . ? 
C5' Fe' C1' 40.3(3) . . ? 
C8' Fe' C1' 159.6(4) . . ? 
C2' Fe' C1' 40.5(4) . . ? 
C10' Fe' C1' 126.3(3) . . ? 
C9' Fe' C7' 67.6(4) . . ? 
C3' Fe' C7' 117.4(4) . . ? 
C4' Fe' C7' 152.0(4) . . ? 
C5' Fe' C7' 164.6(4) . . ? 
C8' Fe' C7' 40.1(4) . . ? 
C2' Fe' C7' 106.6(4) . . ? 
C10' Fe' C7' 67.7(3) . . ? 
C1' Fe' C7' 126.7(4) . . ? 
C9' Fe' C6' 68.8(3) . . ? 
C3' Fe' C6' 154.3(4) . . ? 
C4' Fe' C6' 164.6(3) . . ? 
C5' Fe' C6' 128.7(3) . . ? 
C8' Fe' C6' 68.5(4) . . ? 
C2' Fe' C6' 122.2(4) . . ? 
C10' Fe' C6' 40.7(3) . . ? 
C1' Fe' C6' 111.7(3) . . ? 
C7' Fe' C6' 40.6(3) . . ? 
C5' S' C' 102.3(4) . . ? 
C5' S' Ni' 111.9(2) . . ? 
C' S' Ni' 102.5(3) . . ? 
C10' P' C16' 105.9(3) . . ? 
C10' P' C22' 106.0(3) . . ? 
C16' P' C22' 105.2(2) . . ? 
C10' P' Ni' 112.9(2) . . ? 
C16' P' Ni' 111.2(2) . . ? 
C22' P' Ni' 115.0(2) . . ? 
C5' C1' C2' 108.8(8) . . ? 
C5' C1' Fe' 69.4(4) . . ? 
C2' C1' Fe' 69.7(5) . . ? 
C3' C2' C1' 107.9(9) . . ? 
C3' C2' Fe' 69.4(6) . . ? 
C1' C2' Fe' 69.8(5) . . ? 
C2' C3' C4' 108.6(9) . . ? 
C2' C3' Fe' 70.2(6) . . ? 
C4' C3' Fe' 69.5(5) . . ? 
C3' C4' C5' 106.9(8) . . ? 
C3' C4' Fe' 69.5(5) . . ? 
C5' C4' Fe' 69.3(4) . . ? 
C1' C5' C4' 107.8(7) . . ? 
C1' C5' S' 124.3(6) . . ? 
C4' C5' S' 127.9(6) . . ? 
C1' C5' Fe' 70.3(5) . . ? 
C4' C5' Fe' 69.3(5) . . ? 
S' C5' Fe' 127.9(4) . . ? 
C7' C6' C10' 105.3(7) . . ? 
C7' C6' Fe' 68.7(5) . . ? 
C10' C6' Fe' 68.4(4) . . ? 
C8' C7' C6' 109.7(8) . . ? 
C8' C7' Fe' 69.4(5) . . ? 
C6' C7' Fe' 70.8(5) . . ? 
C9' C8' C7' 108.0(8) . . ? 
C9' C8' Fe' 69.4(5) . . ? 
C7' C8' Fe' 70.5(5) . . ? 
C8' C9' C10' 108.4(8) . . ? 
C8' C9' Fe' 70.3(5) . . ? 
C10' C9' Fe' 70.4(4) . . ? 
C9' C10' C6' 108.5(7) . . ? 
C9' C10' P' 124.4(6) . . ? 
C6' C10' P' 127.0(6) . . ? 
C9' C10' Fe' 68.8(4) . . ? 
C6' C10' Fe' 70.9(4) . . ? 
P' C10' Fe' 125.2(4) . . ? 
C12' C11' C16' 120.0 . . ? 
C11' C12' C13' 120.0 . . ? 
C14' C13' C12' 120.0 . . ? 
C15' C14' C13' 120.0 . . ? 
C14' C15' C16' 120.0 . . ? 
C15' C16' C11' 120.0 . . ? 
C15' C16' P' 117.6(3) . . ? 
C11' C16' P' 122.4(3) . . ? 
C18' C17' C22' 120.0 . . ? 
C17' C18' C19' 120.0 . . ? 
C20' C19' C18' 120.0 . . ? 
C21' C20' C19' 120.0 . . ? 
C20' C21' C22' 120.0 . . ? 
C21' C22' C17' 120.0 . . ? 
C21' C22' P' 118.0(3) . . ? 
C17' C22' P' 122.0(3) . . ? 

_refine_diff_density_max    0.735 
_refine_diff_density_min   -0.444 
_refine_diff_density_rms    0.092 


data_NL0105 

_database_code_CSD	187541


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C23 H21 P S Cl2 Fe Pt'
_chemical_formula_weight          682.27 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'P'  'P'   0.1023   0.0942 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'S'  'S'   0.1246   0.1234 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cl'  'Cl'   0.1484   0.1585 
'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' 
'Pt'  'Pt'  -1.7033   8.3905 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    C2/c 

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

_cell_length_a                    11.4500(11) 
_cell_length_b                    22.142(3) 
_cell_length_c                    18.201(2) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  108.071(8) 
_cell_angle_gamma                 90.00 
_cell_volume                      4386.9(8) 
_cell_formula_units_Z             8 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     23 
_cell_measurement_theta_min       5.26 
_cell_measurement_theta_max       10.99 

_exptl_crystal_description        prisms 
_exptl_crystal_colour             Yellow 
_exptl_crystal_size_max           0.17 
_exptl_crystal_size_mid           0.13 
_exptl_crystal_size_min           0.13 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     2.066 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              2624 
_exptl_absorpt_coefficient_mu     7.452 
_exptl_absorpt_correction_type    Ellipsoidal 
_exptl_absorpt_correction_T_min   0.3548 
_exptl_absorpt_correction_T_max   0.4734 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         99.93 
_diffrn_reflns_number             4083 
_diffrn_reflns_av_R_equivalents   0.0294 
_diffrn_reflns_av_sigmaI/netI     0.0447 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        26 
_diffrn_reflns_limit_l_min        -21 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          1.84 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              3874 
_reflns_number_observed           3145 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 217 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0228P)^2^+5.8977P] 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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00056(3) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          3657 
_refine_ls_number_parameters      239 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0485 
_refine_ls_R_factor_obs           0.0307 
_refine_ls_wR_factor_all          0.1224 
_refine_ls_wR_factor_obs          0.0604 
_refine_ls_goodness_of_fit_all    1.066 
_refine_ls_goodness_of_fit_obs    1.098 
_refine_ls_restrained_S_all       1.998 
_refine_ls_restrained_S_obs       1.098 
_refine_ls_shift/esd_max          0.002 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Pt Pt 0.34699(2) 0.595734(10) 0.787970(12) 0.02556(10) Uani 1 d . . 
Fe Fe 0.15258(8) 0.56635(4) 0.92516(5) 0.0277(2) Uani 1 d . . 
Cl1 Cl 0.2964(2) 0.66983(8) 0.69484(10) 0.0441(4) Uani 1 d . . 
Cl2 Cl 0.3045(2) 0.52362(9) 0.68731(11) 0.0462(4) Uani 1 d . . 
S S 0.40248(13) 0.52440(7) 0.88389(9) 0.0271(3) Uani 1 d . . 
P P 0.35043(14) 0.66432(7) 0.87916(9) 0.0258(3) Uani 1 d . . 
C1 C 0.2660(6) 0.5048(3) 0.9033(4) 0.0306(13) Uani 1 d . . 
C2 C 0.2598(6) 0.4957(3) 0.9799(4) 0.0381(15) Uani 1 d . . 
H2A H 0.3249(6) 0.4971(3) 1.0256(4) 0.046 Uiso 1 calc R . 
C3 C 0.1339(7) 0.4839(3) 0.9720(5) 0.043(2) Uani 1 d . . 
H3A H 0.1023(7) 0.4764(3) 1.0125(5) 0.051 Uiso 1 calc R . 
C4 C 0.0657(7) 0.4856(3) 0.8936(5) 0.047(2) Uani 1 d . . 
H4A H -0.0186(7) 0.4794(3) 0.8737(5) 0.056 Uiso 1 calc R . 
C5 C 0.1448(6) 0.4980(3) 0.8496(4) 0.0394(15) Uani 1 d . . 
H5A H 0.1227(6) 0.5011(3) 0.7960(4) 0.047 Uiso 1 calc R . 
C6 C 0.2192(6) 0.6497(3) 0.9117(4) 0.0333(13) Uani 1 d . . 
C7 C 0.2128(7) 0.6425(3) 0.9894(4) 0.0384(15) Uani 1 d . . 
H7A H 0.2776(7) 0.6447(3) 1.0353(4) 0.046 Uiso 1 calc R . 
C8 C 0.0862(7) 0.6315(4) 0.9812(5) 0.047(2) Uani 1 d . . 
H8A H 0.0550(7) 0.6262(4) 1.0222(5) 0.057 Uiso 1 calc R . 
C9 C 0.0157(7) 0.6296(4) 0.9032(6) 0.052(2) Uani 1 d . . 
H9A H -0.0682(7) 0.6220(4) 0.8833(6) 0.063 Uiso 1 calc R . 
C10 C 0.0985(7) 0.6418(3) 0.8605(5) 0.044(2) Uani 1 d . . 
H10A H 0.0766(7) 0.6441(3) 0.8070(5) 0.053 Uiso 1 calc R . 
C11 C 0.4402(7) 0.4522(3) 0.8503(5) 0.042(2) Uani 1 d . . 
H11A H 0.5149(7) 0.4558(3) 0.8371(5) 0.062 Uiso 1 calc R . 
H11B H 0.3748(7) 0.4398(3) 0.8055(5) 0.062 Uiso 1 calc R . 
H11C H 0.4510(7) 0.4226(3) 0.8904(5) 0.062 Uiso 1 calc R . 
C12 C 0.5964(4) 0.6444(2) 0.9641(2) 0.0359(14) Uani 1 d G . 
H12A H 0.5996(4) 0.6202(2) 0.9230(2) 0.043 Uiso 1 calc R . 
C13 C 0.7025(3) 0.6552(2) 1.0252(3) 0.049(2) Uani 1 d G . 
H13A H 0.7767(3) 0.6383(3) 1.0249(4) 0.059 Uiso 1 calc R . 
C14 C 0.6977(3) 0.6914(2) 1.0866(3) 0.052(2) Uani 1 d G . 
H14A H 0.7687(4) 0.6986(3) 1.1275(3) 0.062 Uiso 1 calc R . 
C15 C 0.5868(4) 0.7167(2) 1.0869(2) 0.049(2) Uani 1 d G . 
H15A H 0.5836(6) 0.7409(3) 1.1280(3) 0.059 Uiso 1 calc R . 
C16 C 0.4807(3) 0.7059(2) 1.0258(3) 0.0380(15) Uani 1 d G . 
H16A H 0.4065(4) 0.7229(3) 1.0261(4) 0.046 Uiso 1 calc R . 
C17 C 0.4855(3) 0.6698(2) 0.9644(2) 0.0293(12) Uani 1 d G . 
C18 C 0.2205(3) 0.7734(2) 0.8294(3) 0.044(2) Uani 1 d G . 
H18A H 0.1507(3) 0.7531(2) 0.8318(3) 0.053 Uiso 1 calc R . 
C19 C 0.2127(4) 0.8338(2) 0.8074(3) 0.054(2) Uani 1 d G . 
H19A H 0.1377(5) 0.8538(3) 0.7950(5) 0.065 Uiso 1 calc R . 
C20 C 0.3171(5) 0.8642(2) 0.8039(3) 0.056(2) Uani 1 d G . 
H20A H 0.3119(7) 0.9045(2) 0.7891(5) 0.067 Uiso 1 calc R . 
C21 C 0.4292(4) 0.8342(2) 0.8223(3) 0.052(2) Uani 1 d G . 
H21A H 0.4990(5) 0.8546(3) 0.8200(5) 0.062 Uiso 1 calc R . 
C22 C 0.4369(3) 0.7739(2) 0.8444(3) 0.045(2) Uani 1 d G . 
H22A H 0.5119(4) 0.7538(3) 0.8567(5) 0.055 Uiso 1 calc R . 
C23 C 0.3326(4) 0.74346(14) 0.8479(3) 0.0331(13) Uani 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 
Pt 0.02789(12) 0.02486(12) 0.02348(12) -0.00119(10) 0.00730(7) 0.00064(10) 
Fe 0.0264(4) 0.0260(4) 0.0302(4) -0.0026(3) 0.0081(3) 0.0021(3) 
Cl1 0.0571(10) 0.0401(9) 0.0303(8) 0.0085(7) 0.0067(7) 0.0030(8) 
Cl2 0.0566(10) 0.0475(10) 0.0339(8) -0.0145(7) 0.0132(7) 0.0000(8) 
S 0.0275(7) 0.0217(7) 0.0321(7) -0.0003(6) 0.0091(6) 0.0026(5) 
P 0.0287(7) 0.0207(7) 0.0253(7) -0.0002(5) 0.0045(5) 0.0021(6) 
C1 0.031(3) 0.024(3) 0.038(3) -0.002(2) 0.013(3) 0.000(2) 
C2 0.039(4) 0.035(3) 0.040(4) 0.011(3) 0.013(3) 0.012(3) 
C3 0.047(4) 0.037(4) 0.056(4) 0.010(3) 0.034(3) 0.007(3) 
C4 0.039(4) 0.033(4) 0.074(5) -0.012(3) 0.025(4) -0.012(3) 
C5 0.035(3) 0.038(4) 0.047(4) -0.012(3) 0.016(3) -0.006(3) 
C6 0.039(3) 0.023(3) 0.036(3) 0.000(2) 0.010(3) 0.004(2) 
C7 0.050(4) 0.033(3) 0.036(3) -0.011(3) 0.020(3) -0.006(3) 
C8 0.049(4) 0.041(4) 0.067(5) -0.007(4) 0.040(4) -0.003(3) 
C9 0.034(4) 0.038(4) 0.091(6) 0.010(4) 0.029(4) 0.010(3) 
C10 0.039(4) 0.034(4) 0.054(4) 0.009(3) 0.008(3) 0.012(3) 
C11 0.043(4) 0.027(3) 0.057(4) -0.001(3) 0.019(3) 0.005(3) 
C12 0.044(4) 0.023(3) 0.044(4) 0.001(3) 0.019(3) 0.002(3) 
C13 0.037(4) 0.042(4) 0.068(5) -0.005(4) 0.015(3) 0.001(3) 
C14 0.044(4) 0.039(4) 0.056(5) -0.006(3) -0.008(3) -0.009(3) 
C15 0.054(4) 0.038(4) 0.048(4) -0.018(3) 0.006(4) -0.002(3) 
C16 0.038(3) 0.028(3) 0.044(4) -0.008(3) 0.006(3) 0.002(3) 
C17 0.031(3) 0.018(3) 0.034(3) 0.002(2) 0.003(2) 0.000(2) 
C18 0.055(4) 0.030(4) 0.044(4) 0.003(3) 0.009(3) 0.011(3) 
C19 0.068(5) 0.034(4) 0.048(4) 0.012(3) 0.002(4) 0.020(4) 
C20 0.081(6) 0.026(3) 0.056(5) 0.015(3) 0.013(4) 0.000(4) 
C21 0.064(5) 0.034(4) 0.054(5) 0.008(3) 0.016(4) -0.002(3) 
C22 0.053(4) 0.028(3) 0.060(5) 0.005(3) 0.025(4) -0.001(3) 
C23 0.045(3) 0.024(3) 0.027(3) 0.001(2) 0.006(3) 0.004(3) 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Pt P 2.241(2) . ? 
Pt S 2.293(2) . ? 
Pt Cl1 2.300(2) . ? 
Pt Cl2 2.364(2) . ? 
Fe C1 2.006(6) . ? 
Fe C10 2.025(7) . ? 
Fe C5 2.029(7) . ? 
Fe C6 2.040(7) . ? 
Fe C4 2.040(7) . ? 
Fe C8 2.044(7) . ? 
Fe C7 2.047(7) . ? 
Fe C2 2.047(7) . ? 
Fe C9 2.047(7) . ? 
Fe C3 2.053(7) . ? 
S C1 1.761(6) . ? 
S C11 1.812(7) . ? 
P C6 1.807(7) . ? 
P C17 1.823(3) . ? 
P C23 1.834(3) . ? 
C1 C2 1.431(10) . ? 
C1 C5 1.436(9) . ? 
C2 C3 1.428(10) . ? 
C3 C4 1.398(12) . ? 
C4 C5 1.411(11) . ? 
C6 C10 1.417(10) . ? 
C6 C7 1.448(10) . ? 
C7 C8 1.431(11) . ? 
C8 C9 1.400(13) . ? 
C9 C10 1.426(12) . ? 
C12 C13 1.39 . ? 
C12 C17 1.39 . ? 
C13 C14 1.39 . ? 
C14 C15 1.39 . ? 
C15 C16 1.39 . ? 
C16 C17 1.39 . ? 
C18 C19 1.39 . ? 
C18 C23 1.39 . ? 
C19 C20 1.39 . ? 
C20 C21 1.39 . ? 
C21 C22 1.39 . ? 
C22 C23 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 
P Pt S 88.04(5) . . ? 
P Pt Cl1 90.29(6) . . ? 
S Pt Cl1 177.81(6) . . ? 
P Pt Cl2 169.64(7) . . ? 
S Pt Cl2 93.82(6) . . ? 
Cl1 Pt Cl2 88.08(7) . . ? 
C1 Fe C10 123.0(3) . . ? 
C1 Fe C5 41.7(3) . . ? 
C10 Fe C5 106.3(3) . . ? 
C1 Fe C6 107.6(3) . . ? 
C10 Fe C6 40.8(3) . . ? 
C5 Fe C6 122.2(3) . . ? 
C1 Fe C4 68.7(3) . . ? 
C10 Fe C4 121.7(4) . . ? 
C5 Fe C4 40.6(3) . . ? 
C6 Fe C4 157.9(3) . . ? 
C1 Fe C8 160.4(3) . . ? 
C10 Fe C8 67.3(3) . . ? 
C5 Fe C8 156.9(3) . . ? 
C6 Fe C8 68.5(3) . . ? 
C4 Fe C8 122.3(3) . . ? 
C1 Fe C7 123.3(3) . . ? 
C10 Fe C7 68.9(3) . . ? 
C5 Fe C7 159.8(3) . . ? 
C6 Fe C7 41.5(3) . . ? 
C4 Fe C7 158.7(3) . . ? 
C8 Fe C7 41.0(3) . . ? 
C1 Fe C2 41.3(3) . . ? 
C10 Fe C2 160.4(3) . . ? 
C5 Fe C2 69.7(3) . . ? 
C6 Fe C2 124.0(3) . . ? 
C4 Fe C2 68.5(3) . . ? 
C8 Fe C2 123.8(3) . . ? 
C7 Fe C2 107.9(3) . . ? 
C1 Fe C9 158.4(3) . . ? 
C10 Fe C9 41.0(3) . . ? 
C5 Fe C9 120.5(4) . . ? 
C6 Fe C9 69.5(3) . . ? 
C4 Fe C9 105.5(3) . . ? 
C8 Fe C9 40.0(4) . . ? 
C7 Fe C9 69.5(3) . . ? 
C2 Fe C9 157.8(3) . . ? 
C1 Fe C3 68.6(3) . . ? 
C10 Fe C3 157.1(3) . . ? 
C5 Fe C3 68.3(3) . . ? 
C6 Fe C3 160.9(3) . . ? 
C4 Fe C3 39.9(4) . . ? 
C8 Fe C3 108.5(3) . . ? 
C7 Fe C3 123.7(3) . . ? 
C2 Fe C3 40.8(3) . . ? 
C9 Fe C3 121.1(3) . . ? 
C1 S C11 99.8(3) . . ? 
C1 S Pt 105.6(2) . . ? 
C11 S Pt 112.9(3) . . ? 
C6 P C17 107.8(3) . . ? 
C6 P C23 104.4(3) . . ? 
C17 P C23 100.6(2) . . ? 
C6 P Pt 107.2(2) . . ? 
C17 P Pt 119.37(14) . . ? 
C23 P Pt 116.3(2) . . ? 
C2 C1 C5 108.6(6) . . ? 
C2 C1 S 123.1(5) . . ? 
C5 C1 S 128.3(5) . . ? 
C2 C1 Fe 70.9(4) . . ? 
C5 C1 Fe 70.0(4) . . ? 
S C1 Fe 122.8(3) . . ? 
C3 C2 C1 106.4(6) . . ? 
C3 C2 Fe 69.9(4) . . ? 
C1 C2 Fe 67.8(4) . . ? 
C4 C3 C2 108.9(6) . . ? 
C4 C3 Fe 69.5(4) . . ? 
C2 C3 Fe 69.4(4) . . ? 
C3 C4 C5 109.4(6) . . ? 
C3 C4 Fe 70.5(4) . . ? 
C5 C4 Fe 69.3(4) . . ? 
C4 C5 C1 106.7(7) . . ? 
C4 C5 Fe 70.1(4) . . ? 
C1 C5 Fe 68.3(4) . . ? 
C10 C6 C7 107.1(6) . . ? 
C10 C6 P 123.2(6) . . ? 
C7 C6 P 129.7(5) . . ? 
C10 C6 Fe 69.1(4) . . ? 
C7 C6 Fe 69.5(4) . . ? 
P C6 Fe 125.6(3) . . ? 
C8 C7 C6 105.8(6) . . ? 
C8 C7 Fe 69.4(4) . . ? 
C6 C7 Fe 69.0(4) . . ? 
C9 C8 C7 111.0(7) . . ? 
C9 C8 Fe 70.1(4) . . ? 
C7 C8 Fe 69.6(4) . . ? 
C8 C9 C10 106.0(7) . . ? 
C8 C9 Fe 69.9(4) . . ? 
C10 C9 Fe 68.7(4) . . ? 
C6 C10 C9 110.1(7) . . ? 
C6 C10 Fe 70.2(4) . . ? 
C9 C10 Fe 70.3(4) . . ? 
C13 C12 C17 120.0 . . ? 
C14 C13 C12 120.0 . . ? 
C13 C14 C15 120.0 . . ? 
C16 C15 C14 120.0 . . ? 
C17 C16 C15 120.0 . . ? 
C16 C17 C12 120.0 . . ? 
C16 C17 P 119.2(2) . . ? 
C12 C17 P 120.3(2) . . ? 
C19 C18 C23 120.0 . . ? 
C20 C19 C18 120.0 . . ? 
C19 C20 C21 120.0 . . ? 
C20 C21 C22 120.0 . . ? 
C23 C22 C21 120.0 . . ? 
C22 C23 C18 120.0 . . ? 
C22 C23 P 117.5(2) . . ? 
C18 C23 P 122.4(2) . . ? 

_refine_diff_density_max    0.699 
_refine_diff_density_min   -0.525 
_refine_diff_density_rms    0.127 


data_NL0106 

_database_code_CSD	187542


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C27 H21 O4 P S Fe W' 
_chemical_formula_weight          712.17 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

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' 
'O'  'O'   0.0106   0.0060 
'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' 
'S'  'S'   0.1246   0.1234 
'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' 
'W'  'W'  -0.8490   6.8722 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/n 

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

_cell_length_a                    11.5019(15) 
_cell_length_b                    17.863(2) 
_cell_length_c                    12.4460(14) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  95.596(11) 
_cell_angle_gamma                 90.00 
_cell_volume                      2545.0(6) 
_cell_formula_units_Z             4 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     24 
_cell_measurement_theta_min       4.68 
_cell_measurement_theta_max       12.50 

_exptl_crystal_description        Orange 
_exptl_crystal_colour             Rhombs 
_exptl_crystal_size_max           0.57 
_exptl_crystal_size_mid           0.47 
_exptl_crystal_size_min           0.23 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.859 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1384 
_exptl_absorpt_coefficient_mu     5.263 
_exptl_absorpt_correction_type    Empirical
_exptl_absorpt_correction_T_min   0.3622 
_exptl_absorpt_correction_T_max   0.7758 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      0.71073 
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         99.97 
_diffrn_reflns_number             4609 
_diffrn_reflns_av_R_equivalents   0.0345 
_diffrn_reflns_av_sigmaI/netI     0.0412 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        13 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        21 
_diffrn_reflns_limit_l_min        -14 
_diffrn_reflns_limit_l_max        14 
_diffrn_reflns_theta_min          2.00 
_diffrn_reflns_theta_max          25.00 
_reflns_number_total              4375 
_reflns_number_observed           3683 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 186 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0314P)^2^+3.4332P] 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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.0018(2) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          4189 
_refine_ls_number_parameters      293 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0439 
_refine_ls_R_factor_obs           0.0323 
_refine_ls_wR_factor_all          0.0788 
_refine_ls_wR_factor_obs          0.0714 
_refine_ls_goodness_of_fit_all    1.074 
_refine_ls_goodness_of_fit_obs    1.107 
_refine_ls_restrained_S_all       1.117 
_refine_ls_restrained_S_obs       1.107 
_refine_ls_shift/esd_max          0.001 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
W W 0.20491(2) 0.365209(13) 0.65168(2) 0.03143(10) Uani 1 d . . 
Fe Fe 0.10281(7) 0.14985(4) 0.50661(6) 0.0287(2) Uani 1 d . . 
S S 0.00017(13) 0.31441(8) 0.59604(11) 0.0330(3) Uani 1 d . . 
P P 0.25972(12) 0.31267(8) 0.47400(11) 0.0266(3) Uani 1 d . . 
C1 C -0.0067(5) 0.2163(3) 0.5836(5) 0.0332(12) Uani 1 d . . 
C2 C -0.0701(5) 0.1781(4) 0.4954(5) 0.0387(14) Uani 1 d . . 
H2A H -0.1126(5) 0.2001(4) 0.4363(5) 0.046 Uiso 1 calc R . 
C3 C -0.0562(6) 0.1011(4) 0.5147(6) 0.047(2) Uani 1 d . . 
H3A H -0.0875(6) 0.0632(4) 0.4696(6) 0.056 Uiso 1 calc R . 
C4 C 0.0135(6) 0.0902(4) 0.6145(6) 0.049(2) Uani 1 d . . 
H4A H 0.0344(6) 0.0445(4) 0.6465(6) 0.058 Uiso 1 calc R . 
C5 C 0.0446(6) 0.1611(4) 0.6555(5) 0.0389(13) Uani 1 d . . 
H5A H 0.0912(6) 0.1706(4) 0.7194(5) 0.047 Uiso 1 calc R . 
C6 C 0.2343(4) 0.2130(3) 0.4524(4) 0.0279(11) Uani 1 d . . 
C7 C 0.1684(5) 0.1777(4) 0.3638(5) 0.0345(12) Uani 1 d . . 
H7A H 0.1285(5) 0.2018(4) 0.3051(5) 0.041 Uiso 1 calc R . 
C8 C 0.1744(6) 0.0987(4) 0.3809(5) 0.0394(13) Uani 1 d . . 
H8A H 0.1381(6) 0.0626(4) 0.3354(5) 0.047 Uiso 1 calc R . 
C9 C 0.2441(5) 0.0847(3) 0.4775(6) 0.0394(13) Uani 1 d . . 
H9A H 0.2636(5) 0.0378(3) 0.5061(6) 0.047 Uiso 1 calc R . 
C10 C 0.2803(5) 0.1554(3) 0.5246(5) 0.0350(12) Uani 1 d . . 
H10A H 0.3254(5) 0.1625(3) 0.5900(5) 0.042 Uiso 1 calc R . 
C11 C -0.0967(7) 0.3301(5) 0.6999(6) 0.056(2) Uani 1 d . . 
H11A H -0.1007(7) 0.3827(5) 0.7146(6) 0.083 Uiso 1 calc R . 
H11B H -0.0674(7) 0.3041(5) 0.7645(6) 0.083 Uiso 1 calc R . 
H11C H -0.1733(7) 0.3118(5) 0.6757(6) 0.083 Uiso 1 calc R . 
C12 C 0.0780(3) 0.3811(3) 0.3456(3) 0.043(2) Uani 1 d G . 
H12A H 0.0384(3) 0.3785(3) 0.4072(3) 0.051 Uiso 1 calc R . 
C13 C 0.0240(3) 0.4127(3) 0.2516(3) 0.052(2) Uani 1 d G . 
H13A H -0.0517(3) 0.4312(4) 0.2503(5) 0.063 Uiso 1 calc R . 
C14 C 0.0831(4) 0.4167(3) 0.1595(3) 0.051(2) Uani 1 d G . 
H14A H 0.0469(5) 0.4378(4) 0.0966(3) 0.061 Uiso 1 calc R . 
C15 C 0.1962(4) 0.3890(3) 0.1614(3) 0.052(2) Uani 1 d G . 
H15A H 0.2357(5) 0.3916(4) 0.0998(3) 0.062 Uiso 1 calc R . 
C16 C 0.2502(3) 0.3574(3) 0.2554(3) 0.0430(14) Uani 1 d G . 
H16A H 0.3259(3) 0.3389(4) 0.2567(4) 0.052 Uiso 1 calc R . 
C17 C 0.1911(3) 0.3534(2) 0.3475(2) 0.0305(11) Uani 1 d G . 
C18 C 0.4949(3) 0.2630(2) 0.4769(4) 0.048(2) Uani 1 d G . 
H18A H 0.4664(3) 0.2152(2) 0.4874(4) 0.057 Uiso 1 calc R . 
C19 C 0.6144(3) 0.2746(2) 0.4769(5) 0.060(2) Uani 1 d G . 
H19A H 0.6658(4) 0.2345(3) 0.4874(7) 0.072 Uiso 1 calc R . 
C20 C 0.6571(3) 0.3462(3) 0.4613(4) 0.048(2) Uani 1 d G . 
H20A H 0.7370(3) 0.3540(3) 0.4613(6) 0.058 Uiso 1 calc R . 
C21 C 0.5803(4) 0.4062(2) 0.4456(4) 0.053(2) Uani 1 d G . 
H21A H 0.6088(5) 0.4541(2) 0.4352(6) 0.064 Uiso 1 calc R . 
C22 C 0.4608(3) 0.3946(2) 0.4456(4) 0.046(2) Uani 1 d G . 
H22A H 0.4094(4) 0.4347(2) 0.4352(6) 0.055 Uiso 1 calc R . 
C23 C 0.4181(2) 0.3230(2) 0.4613(4) 0.0336(12) Uani 1 d G . 
C24 C 0.3595(6) 0.4086(4) 0.6878(5) 0.0442(15) Uani 1 d . . 
O24 O 0.4520(5) 0.4339(4) 0.7100(5) 0.075(2) Uani 1 d . . 
C25 C 0.1608(7) 0.4033(4) 0.7921(5) 0.048(2) Uani 1 d . . 
O25 O 0.1384(7) 0.4246(4) 0.8739(5) 0.079(2) Uani 1 d . . 
C26 C 0.1555(5) 0.4646(3) 0.5787(6) 0.0386(13) Uani 1 d . . 
O26 O 0.1357(5) 0.5205(3) 0.5408(6) 0.064(2) Uani 1 d . . 
C27 C 0.2715(6) 0.2730(4) 0.7268(5) 0.0413(14) Uani 1 d . . 
O27 O 0.3178(6) 0.2248(3) 0.7754(5) 0.063(2) Uani 1 d . . 

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 
W 0.03224(14) 0.03114(14) 0.03082(13) -0.00439(10) 0.00272(8) 0.00066(10) 
Fe 0.0231(4) 0.0292(4) 0.0342(4) 0.0002(3) 0.0047(3) -0.0037(3) 
S 0.0294(7) 0.0357(7) 0.0355(7) 0.0037(6) 0.0109(6) 0.0030(5) 
P 0.0212(6) 0.0272(6) 0.0317(7) 0.0000(5) 0.0037(5) 0.0003(5) 
C1 0.024(3) 0.039(3) 0.037(3) 0.002(2) 0.008(2) -0.003(2) 
C2 0.021(3) 0.053(4) 0.042(3) 0.005(3) 0.005(2) -0.004(2) 
C3 0.035(3) 0.047(4) 0.062(4) -0.010(3) 0.019(3) -0.017(3) 
C4 0.049(4) 0.038(3) 0.063(4) 0.009(3) 0.023(3) -0.007(3) 
C5 0.034(3) 0.045(3) 0.038(3) 0.008(3) 0.006(2) -0.002(3) 
C6 0.019(2) 0.030(3) 0.035(3) -0.002(2) 0.006(2) -0.002(2) 
C7 0.029(3) 0.044(3) 0.031(3) -0.004(2) 0.010(2) -0.009(2) 
C8 0.036(3) 0.038(3) 0.046(3) -0.011(3) 0.011(3) -0.011(3) 
C9 0.034(3) 0.027(3) 0.059(4) -0.004(3) 0.009(3) 0.003(2) 
C10 0.026(3) 0.035(3) 0.044(3) 0.005(2) 0.007(2) 0.002(2) 
C11 0.053(4) 0.064(5) 0.055(4) -0.013(4) 0.033(4) -0.003(4) 
C12 0.024(3) 0.064(4) 0.041(3) 0.012(3) 0.007(2) 0.010(3) 
C13 0.033(3) 0.076(5) 0.049(4) 0.009(4) 0.006(3) 0.014(3) 
C14 0.045(4) 0.063(4) 0.045(4) 0.018(3) 0.001(3) 0.007(3) 
C15 0.050(4) 0.070(5) 0.038(3) 0.005(3) 0.018(3) 0.007(4) 
C16 0.035(3) 0.055(4) 0.041(3) 0.005(3) 0.012(2) 0.012(3) 
C17 0.030(3) 0.033(3) 0.030(3) 0.002(2) 0.007(2) 0.002(2) 
C18 0.027(3) 0.046(4) 0.070(5) 0.006(3) 0.007(3) -0.004(3) 
C19 0.027(3) 0.067(5) 0.087(6) 0.012(4) 0.012(3) 0.002(3) 
C20 0.029(3) 0.057(4) 0.058(4) -0.002(3) 0.003(3) -0.014(3) 
C21 0.038(4) 0.055(4) 0.069(5) -0.005(4) 0.010(3) -0.018(3) 
C22 0.033(3) 0.036(3) 0.070(4) -0.004(3) 0.011(3) -0.006(3) 
C23 0.025(3) 0.036(3) 0.039(3) -0.007(2) 0.000(2) -0.002(2) 
C24 0.052(4) 0.041(3) 0.037(3) 0.004(3) -0.010(3) -0.005(3) 
O24 0.056(4) 0.091(5) 0.072(4) -0.002(3) -0.023(3) -0.025(3) 
C25 0.057(4) 0.052(4) 0.036(3) -0.013(3) 0.008(3) 0.003(3) 
O25 0.107(5) 0.086(5) 0.045(3) -0.014(3) 0.017(3) 0.004(4) 
C26 0.030(3) 0.033(3) 0.054(4) -0.003(3) 0.009(3) -0.006(2) 
O26 0.052(3) 0.039(3) 0.102(5) 0.015(3) 0.005(3) 0.005(2) 
C27 0.041(3) 0.048(4) 0.033(3) -0.011(3) -0.001(3) 0.005(3) 
O27 0.077(4) 0.053(3) 0.055(3) -0.003(3) -0.017(3) 0.015(3) 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
W C24 1.952(7) . ? 
W C25 1.986(6) . ? 
W C27 2.008(7) . ? 
W C26 2.050(7) . ? 
W P 2.5378(14) . ? 
W S 2.555(2) . ? 
Fe C10 2.034(6) . ? 
Fe C3 2.037(6) . ? 
Fe C1 2.037(6) . ? 
Fe C5 2.041(6) . ? 
Fe C2 2.044(6) . ? 
Fe C8 2.053(6) . ? 
Fe C6 2.053(5) . ? 
Fe C7 2.059(6) . ? 
Fe C9 2.059(6) . ? 
Fe C4 2.065(6) . ? 
S C1 1.760(6) . ? 
S C11 1.809(6) . ? 
P C6 1.820(6) . ? 
P C17 1.841(3) . ? 
P C23 1.853(3) . ? 
C1 C5 1.421(9) . ? 
C1 C2 1.431(9) . ? 
C2 C3 1.402(10) . ? 
C3 C4 1.424(11) . ? 
C4 C5 1.399(10) . ? 
C6 C7 1.424(8) . ? 
C6 C10 1.433(8) . ? 
C7 C8 1.427(9) . ? 
C8 C9 1.401(10) . ? 
C9 C10 1.437(8) . ? 
C12 C13 1.39 . ? 
C12 C17 1.39 . ? 
C13 C14 1.39 . ? 
C14 C15 1.39 . ? 
C15 C16 1.39 . ? 
C16 C17 1.39 . ? 
C18 C19 1.39 . ? 
C18 C23 1.39 . ? 
C19 C20 1.39 . ? 
C20 C21 1.39 . ? 
C21 C22 1.39 . ? 
C22 C23 1.39 . ? 
C24 O24 1.164(9) . ? 
C25 O25 1.140(9) . ? 
C26 O26 1.118(8) . ? 
C27 O27 1.153(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 
C24 W C25 88.1(3) . . ? 
C24 W C27 85.4(3) . . ? 
C25 W C27 89.4(3) . . ? 
C24 W C26 88.0(3) . . ? 
C25 W C26 90.6(3) . . ? 
C27 W C26 173.4(3) . . ? 
C24 W P 92.8(2) . . ? 
C25 W P 178.3(2) . . ? 
C27 W P 89.2(2) . . ? 
C26 W P 90.9(2) . . ? 
C24 W S 176.6(2) . . ? 
C25 W S 93.0(2) . . ? 
C27 W S 97.7(2) . . ? 
C26 W S 88.8(2) . . ? 
P W S 86.17(5) . . ? 
C10 Fe C3 155.8(3) . . ? 
C10 Fe C1 125.4(2) . . ? 
C3 Fe C1 68.0(3) . . ? 
C10 Fe C5 108.1(3) . . ? 
C3 Fe C5 67.8(3) . . ? 
C1 Fe C5 40.8(2) . . ? 
C10 Fe C2 162.8(3) . . ? 
C3 Fe C2 40.2(3) . . ? 
C1 Fe C2 41.1(2) . . ? 
C5 Fe C2 68.6(3) . . ? 
C10 Fe C8 68.4(3) . . ? 
C3 Fe C8 106.1(3) . . ? 
C1 Fe C8 158.5(3) . . ? 
C5 Fe C8 158.1(3) . . ? 
C2 Fe C8 121.2(3) . . ? 
C10 Fe C6 41.0(2) . . ? 
C3 Fe C6 160.9(3) . . ? 
C1 Fe C6 110.1(2) . . ? 
C5 Fe C6 124.2(2) . . ? 
C2 Fe C6 125.8(2) . . ? 
C8 Fe C6 68.3(2) . . ? 
C10 Fe C7 68.6(2) . . ? 
C3 Fe C7 123.5(3) . . ? 
C1 Fe C7 124.1(3) . . ? 
C5 Fe C7 160.2(3) . . ? 
C2 Fe C7 108.5(3) . . ? 
C8 Fe C7 40.6(2) . . ? 
C6 Fe C7 40.5(2) . . ? 
C10 Fe C9 41.1(2) . . ? 
C3 Fe C9 119.7(3) . . ? 
C1 Fe C9 161.2(3) . . ? 
C5 Fe C9 123.4(3) . . ? 
C2 Fe C9 155.1(3) . . ? 
C8 Fe C9 39.8(3) . . ? 
C6 Fe C9 68.5(2) . . ? 
C7 Fe C9 67.8(3) . . ? 
C10 Fe C4 120.8(3) . . ? 
C3 Fe C4 40.6(3) . . ? 
C1 Fe C4 68.0(3) . . ? 
C5 Fe C4 39.8(3) . . ? 
C2 Fe C4 68.2(3) . . ? 
C8 Fe C4 121.9(3) . . ? 
C6 Fe C4 157.9(3) . . ? 
C7 Fe C4 159.0(3) . . ? 
C9 Fe C4 105.9(3) . . ? 
C1 S C11 101.0(3) . . ? 
C1 S W 114.2(2) . . ? 
C11 S W 111.5(3) . . ? 
C6 P C17 102.2(2) . . ? 
C6 P C23 103.3(2) . . ? 
C17 P C23 103.3(2) . . ? 
C6 P W 116.1(2) . . ? 
C17 P W 118.47(13) . . ? 
C23 P W 111.5(2) . . ? 
C5 C1 C2 107.6(6) . . ? 
C5 C1 S 128.5(5) . . ? 
C2 C1 S 123.9(5) . . ? 
C5 C1 Fe 69.8(4) . . ? 
C2 C1 Fe 69.7(4) . . ? 
S C1 Fe 126.6(3) . . ? 
C3 C2 C1 107.1(6) . . ? 
C3 C2 Fe 69.6(4) . . ? 
C1 C2 Fe 69.2(3) . . ? 
C2 C3 C4 109.2(6) . . ? 
C2 C3 Fe 70.2(4) . . ? 
C4 C3 Fe 70.7(4) . . ? 
C5 C4 C3 107.2(6) . . ? 
C5 C4 Fe 69.2(4) . . ? 
C3 C4 Fe 68.6(4) . . ? 
C4 C5 C1 108.8(6) . . ? 
C4 C5 Fe 71.0(4) . . ? 
C1 C5 Fe 69.5(3) . . ? 
C7 C6 C10 107.7(5) . . ? 
C7 C6 P 127.9(5) . . ? 
C10 C6 P 124.5(4) . . ? 
C7 C6 Fe 70.0(3) . . ? 
C10 C6 Fe 68.8(3) . . ? 
P C6 Fe 127.0(3) . . ? 
C6 C7 C8 108.0(6) . . ? 
C6 C7 Fe 69.5(3) . . ? 
C8 C7 Fe 69.5(3) . . ? 
C9 C8 C7 108.6(5) . . ? 
C9 C8 Fe 70.3(4) . . ? 
C7 C8 Fe 69.9(3) . . ? 
C8 C9 C10 108.2(5) . . ? 
C8 C9 Fe 69.8(4) . . ? 
C10 C9 Fe 68.5(3) . . ? 
C6 C10 C9 107.5(5) . . ? 
C6 C10 Fe 70.2(3) . . ? 
C9 C10 Fe 70.4(3) . . ? 
C13 C12 C17 120.0 . . ? 
C12 C13 C14 120.0 . . ? 
C15 C14 C13 120.0 . . ? 
C16 C15 C14 120.0 . . ? 
C15 C16 C17 120.0 . . ? 
C16 C17 C12 120.0 . . ? 
C16 C17 P 121.5(2) . . ? 
C12 C17 P 118.5(2) . . ? 
C19 C18 C23 120.0 . . ? 
C20 C19 C18 120.0 . . ? 
C19 C20 C21 120.0 . . ? 
C22 C21 C20 120.0 . . ? 
C21 C22 C23 120.0 . . ? 
C22 C23 C18 120.0 . . ? 
C22 C23 P 117.9(2) . . ? 
C18 C23 P 121.9(2) . . ? 
O24 C24 W 179.4(6) . . ? 
O25 C25 W 178.2(7) . . ? 
O26 C26 W 175.5(6) . . ? 
O27 C27 W 173.2(6) . . ? 

_refine_diff_density_max    0.497 
_refine_diff_density_min   -0.453 
_refine_diff_density_rms    0.105 


data_NL9912 

_database_code_CSD	187543


_audit_creation_method            SHELXL 
_chemical_name_systematic 
; 
? 
; 
_chemical_name_common             ? 
_chemical_formula_moiety          ? 
_chemical_formula_structural      ? 
_chemical_formula_analytical      ? 
_chemical_formula_sum             'C46 H42 P2 S2 Cl2 Fe2 Pd'
_chemical_formula_weight          1009.86 
_chemical_melting_point           ? 
_chemical_compound_source         ? 

loop_ 
_atom_type_symbol 
_atom_type_description 
_atom_type_scat_dispersion_real 
_atom_type_scat_dispersion_imag 
_atom_type_scat_source 
'C'  'C'   0.0181   0.0091 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'H'  'H'   0.0000   0.0000 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'P'  'P'   0.2955   0.4335 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'S'  'S'   0.3331   0.5567 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Cl'  'Cl'   0.3639   0.7018 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Fe'  'Fe'  -1.1336   3.1974 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 
'Pd'  'Pd'   0.1215   3.9337 
'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 

_symmetry_cell_setting            Monoclinic 
_symmetry_space_group_name_H-M    P2(1)/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                    9.4342(6) 
_cell_length_b                    11.6047(5) 
_cell_length_c                    18.5832(11) 
_cell_angle_alpha                 90.00 
_cell_angle_beta                  94.323(6) 
_cell_angle_gamma                 90.00 
_cell_volume                      2028.7(2) 
_cell_formula_units_Z             2 
_cell_measurement_temperature     293(2) 
_cell_measurement_reflns_used     23 
_cell_measurement_theta_min       11.05 
_cell_measurement_theta_max       24.42 

_exptl_crystal_description        prisms 
_exptl_crystal_colour             Orange 
_exptl_crystal_size_max           0.32 
_exptl_crystal_size_mid           0.13 
_exptl_crystal_size_min           0.07 
_exptl_crystal_density_meas       ? 
_exptl_crystal_density_diffrn     1.653 
_exptl_crystal_density_method     ? 
_exptl_crystal_F_000              1024 
_exptl_absorpt_coefficient_mu     12.377 
_exptl_absorpt_correction_type    Ellipsoidal 
_exptl_absorpt_correction_T_min   0.1844 
_exptl_absorpt_correction_T_max   0.3403 

_exptl_special_details 
; 
? 
; 

_diffrn_ambient_temperature       293(2) 
_diffrn_radiation_wavelength      1.54178 
_diffrn_radiation_type            CuK\a 
_diffrn_radiation_source          'fine-focus sealed tube' 
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device        'Siemens P4' 
_diffrn_measurement_method        '\w scans' 
_diffrn_standards_number          3 
_diffrn_standards_interval_count  97 
_diffrn_standards_interval_time   ? 
_diffrn_standards_decay_%         ? 
_diffrn_reflns_number             3224 
_diffrn_reflns_av_R_equivalents   0.0546 
_diffrn_reflns_av_sigmaI/netI     0.0512 
_diffrn_reflns_limit_h_min        0 
_diffrn_reflns_limit_h_max        10 
_diffrn_reflns_limit_k_min        0 
_diffrn_reflns_limit_k_max        13 
_diffrn_reflns_limit_l_min        -20 
_diffrn_reflns_limit_l_max        20 
_diffrn_reflns_theta_min          4.50 
_diffrn_reflns_theta_max          59.95 
_reflns_number_total              3017 
_reflns_number_observed           2389 
_reflns_observed_criterion        >2sigma(I) 

_computing_data_collection        'Siemens XSCANS' 
_computing_cell_refinement        'Siemens XSCANS' 
_computing_data_reduction         'Siemens SHELXTL' 
_computing_structure_solution     'SHELXS-86 (Sheldrick, 1990)' 
_computing_structure_refinement   'SHELXL-93 (Sheldrick, 1993)' 
_computing_molecular_graphics     'Siemens SHELXTL' 
_computing_publication_material   'Siemens SHELXTL' 

_refine_special_details 
; 
Refinement on F^2^ for ALL reflections except for 160 with very negative F^2^ 
or flagged by the user for potential systematic errors.  Weighted R-factors 
wR and all goodnesses 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 observed criterion 
of F^2^ > 2sigma(F^2^) is used only for calculating _R_factor_obs 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 w=1/[\s^2^(Fo^2^)+(0.0708P)^2^+1.5050P] 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     ? 
_refine_ls_extinction_method      SHELXL 
_refine_ls_extinction_coef        0.00098(14) 
_refine_ls_extinction_expression 
'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' 
_refine_ls_number_reflns          2857 
_refine_ls_number_parameters      227 
_refine_ls_number_restraints      0 
_refine_ls_R_factor_all           0.0668 
_refine_ls_R_factor_obs           0.0482 
_refine_ls_wR_factor_all          0.1274 
_refine_ls_wR_factor_obs          0.1135 
_refine_ls_goodness_of_fit_all    1.045 
_refine_ls_goodness_of_fit_obs    1.086 
_refine_ls_restrained_S_all       1.075 
_refine_ls_restrained_S_obs       1.086 
_refine_ls_shift/esd_max          0.000 
_refine_ls_shift/esd_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_thermal_displace_type 
_atom_site_occupancy 
_atom_site_calc_flag 
_atom_site_refinement_flags 
_atom_site_disorder_group 
Pd Pd 0.0000 0.0000 0.0000 0.0279(2) Uani 1 d S . 
Fe Fe 0.36589(10) 0.21509(8) 0.07445(5) 0.0332(3) Uani 1 d . . 
Cl Cl 0.0816(2) 0.01718(12) -0.11519(7) 0.0364(3) Uani 1 d . . 
S S 0.3101(2) 0.2141(2) 0.26021(9) 0.0560(5) Uani 1 d . . 
P P 0.0096(2) 0.20204(12) 0.00736(7) 0.0283(3) Uani 1 d . . 
C1 C 0.2360(7) 0.3569(6) 0.0563(3) 0.0386(14) Uani 1 d . . 
H1A H 0.1848(7) 0.3944(6) 0.0902(3) 0.046 Uiso 1 calc R . 
C2 C 0.3774(8) 0.3838(7) 0.0402(4) 0.049(2) Uani 1 d . . 
H2A H 0.4348(8) 0.4410(7) 0.0621(4) 0.059 Uiso 1 calc R . 
C3 C 0.4154(7) 0.3076(8) -0.0152(4) 0.052(2) Uani 1 d . . 
H3A H 0.5012(7) 0.3074(8) -0.0367(4) 0.063 Uiso 1 calc R . 
C4 C 0.2983(7) 0.2313(7) -0.0319(3) 0.0431(15) Uani 1 d . . 
H4A H 0.2955(7) 0.1716(7) -0.0654(3) 0.052 Uiso 1 calc R . 
C5 C 0.1860(6) 0.2633(5) 0.0120(3) 0.0341(12) Uani 1 d . . 
C6 C 0.3275(7) 0.0748(6) 0.1380(4) 0.0430(15) Uani 1 d . . 
H6A H 0.2396(7) 0.0399(6) 0.1413(4) 0.052 Uiso 1 calc R . 
C7 C 0.4275(9) 0.0469(6) 0.0881(4) 0.051(2) Uani 1 d . . 
H7A H 0.4172(9) -0.0108(6) 0.0534(4) 0.061 Uiso 1 calc R . 
C8 C 0.5462(8) 0.1215(7) 0.0995(4) 0.051(2) Uani 1 d . . 
H8A H 0.6266(8) 0.1218(7) 0.0734(4) 0.062 Uiso 1 calc R . 
C9 C 0.5206(7) 0.1951(6) 0.1576(4) 0.047(2) Uani 1 d . . 
H9A H 0.5812(7) 0.2526(6) 0.1765(4) 0.056 Uiso 1 calc R . 
C10 C 0.3851(7) 0.1661(6) 0.1826(4) 0.0414(15) Uani 1 d . . 
C11 C 0.3448(12) 0.3644(8) 0.2588(5) 0.072(3) Uani 1 d . . 
H11A H 0.3073(12) 0.4002(8) 0.2999(5) 0.107 Uiso 1 calc R . 
H11B H 0.3003(12) 0.3973(8) 0.2154(5) 0.107 Uiso 1 calc R . 
H11C H 0.4456(12) 0.3771(8) 0.2604(5) 0.107 Uiso 1 calc R . 
C12 C -0.2199(4) 0.2220(4) -0.0915(2) 0.0438(15) Uani 1 d G . 
H12A H -0.2573(4) 0.1630(4) -0.0649(2) 0.053 Uiso 1 calc R . 
C13 C -0.3005(4) 0.2696(4) -0.1498(2) 0.055(2) Uani 1 d G . 
H13A H -0.3919(4) 0.2425(6) -0.1621(4) 0.066 Uiso 1 calc R . 
C14 C -0.2445(5) 0.3578(4) -0.1896(2) 0.056(2) Uani 1 d G . 
H14A H -0.2985(7) 0.3897(5) -0.2286(3) 0.067 Uiso 1 calc R . 
C15 C -0.1080(5) 0.3984(3) -0.1711(2) 0.053(2) Uani 1 d G . 
H15A H -0.0706(7) 0.4574(5) -0.1977(3) 0.063 Uiso 1 calc R . 
C16 C -0.0274(4) 0.3507(4) -0.1129(2) 0.045(2) Uani 1 d G . 
H16A H 0.0640(4) 0.3778(5) -0.1005(3) 0.054 Uiso 1 calc R . 
C17 C -0.0833(4) 0.2625(3) -0.0731(2) 0.0306(12) Uani 1 d G . 
C18 C -0.1761(4) 0.3623(4) 0.0652(2) 0.0398(14) Uani 1 d G . 
H18A H -0.2112(4) 0.3754(4) 0.0178(2) 0.048 Uiso 1 calc R . 
C19 C -0.2275(4) 0.4260(3) 0.1210(2) 0.048(2) Uani 1 d G . 
H19A H -0.2970(6) 0.4817(5) 0.1109(3) 0.058 Uiso 1 calc R . 
C20 C -0.1750(5) 0.4064(4) 0.1918(2) 0.051(2) Uani 1 d G . 
H20A H -0.2094(7) 0.4491(5) 0.2291(2) 0.062 Uiso 1 calc R . 
C21 C -0.0711(5) 0.3231(4) 0.2069(2) 0.048(2) Uani 1 d G . 
H21A H -0.0360(7) 0.3100(6) 0.2543(2) 0.057 Uiso 1 calc R . 
C22 C -0.0197(4) 0.2594(3) 0.1511(2) 0.0415(14) Uani 1 d G . 
H22A H 0.0498(6) 0.2036(4) 0.1612(3) 0.050 Uiso 1 calc R . 
C23 C -0.0722(4) 0.2790(3) 0.0803(2) 0.0311(12) Uani 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 
Pd 0.0272(3) 0.0276(3) 0.0287(3) 0.0020(2) 0.0005(2) 0.0002(2) 
Fe 0.0267(5) 0.0370(5) 0.0351(5) 0.0040(4) -0.0034(4) -0.0037(4) 
Cl 0.0490(8) 0.0310(7) 0.0306(7) 0.0020(5) 0.0132(6) -0.0028(6) 
S 0.0621(11) 0.0678(12) 0.0371(8) 0.0012(8) -0.0029(7) -0.0020(9) 
P 0.0265(7) 0.0281(7) 0.0295(7) 0.0022(5) -0.0022(5) -0.0014(6) 
C1 0.035(3) 0.035(3) 0.044(3) 0.005(3) -0.005(3) -0.006(3) 
C2 0.039(4) 0.054(4) 0.053(4) 0.017(3) -0.009(3) -0.013(3) 
C3 0.035(4) 0.081(5) 0.041(4) 0.024(4) 0.001(3) -0.013(4) 
C4 0.037(3) 0.060(4) 0.031(3) 0.004(3) -0.001(2) -0.005(3) 
C5 0.030(3) 0.037(3) 0.035(3) 0.005(2) -0.004(2) -0.003(3) 
C6 0.037(3) 0.040(4) 0.051(4) 0.006(3) 0.000(3) -0.002(3) 
C7 0.055(4) 0.039(4) 0.058(4) -0.004(3) 0.004(3) -0.001(3) 
C8 0.039(4) 0.056(4) 0.060(4) 0.013(3) 0.004(3) 0.005(3) 
C9 0.035(3) 0.052(4) 0.050(4) 0.014(3) -0.017(3) -0.007(3) 
C10 0.038(3) 0.042(3) 0.043(3) 0.011(3) -0.007(3) -0.001(3) 
C11 0.099(7) 0.059(5) 0.055(5) -0.002(4) -0.004(5) 0.020(5) 
C12 0.039(4) 0.050(4) 0.041(3) -0.001(3) -0.006(3) -0.011(3) 
C13 0.043(4) 0.061(5) 0.057(4) -0.006(4) -0.020(3) 0.005(4) 
C14 0.075(5) 0.039(4) 0.048(4) -0.006(3) -0.029(4) 0.014(4) 
C15 0.068(5) 0.035(3) 0.052(4) 0.010(3) -0.018(4) -0.006(3) 
C16 0.055(4) 0.034(3) 0.044(3) 0.007(3) -0.006(3) -0.007(3) 
C17 0.031(3) 0.026(3) 0.033(3) -0.004(2) -0.004(2) 0.000(2) 
C18 0.034(3) 0.037(3) 0.048(3) -0.003(3) 0.000(3) 0.002(3) 
C19 0.040(4) 0.041(4) 0.065(4) -0.012(3) 0.011(3) 0.001(3) 
C20 0.061(5) 0.042(4) 0.053(4) -0.015(3) 0.018(3) -0.009(3) 
C21 0.061(5) 0.041(4) 0.041(3) -0.005(3) 0.006(3) -0.011(3) 
C22 0.041(4) 0.041(3) 0.042(3) 0.000(3) 0.005(3) 0.000(3) 
C23 0.029(3) 0.029(3) 0.035(3) -0.004(2) 0.001(2) -0.007(2) 

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

loop_ 
_geom_bond_atom_site_label_1 
_geom_bond_atom_site_label_2 
_geom_bond_distance 
_geom_bond_site_symmetry_2 
_geom_bond_publ_flag 
Pd Cl 2.3373(13) . ? 
Pd Cl 2.3373(13) 3 ? 
Pd P 2.3500(14) 3 ? 
Pd P 2.3500(14) . ? 
Fe C4 2.040(6) . ? 
Fe C8 2.043(7) . ? 
Fe C7 2.046(8) . ? 
Fe C9 2.057(6) . ? 
Fe C6 2.059(7) . ? 
Fe C5 2.060(6) . ? 
Fe C2 2.064(7) . ? 
Fe C3 2.065(7) . ? 
Fe C1 2.065(7) . ? 
Fe C10 2.083(6) . ? 
S C10 1.746(7) . ? 
S C11 1.776(10) . ? 
P C5 1.805(6) . ? 
P C17 1.816(3) . ? 
P C23 1.840(3) . ? 
C1 C5 1.422(9) . ? 
C1 C2 1.423(10) . ? 
C2 C3 1.423(12) . ? 
C3 C4 1.432(10) . ? 
C4 C5 1.434(10) . ? 
C6 C7 1.409(11) . ? 
C6 C10 1.426(10) . ? 
C7 C8 1.419(11) . ? 
C8 C9 1.412(11) . ? 
C9 C10 1.432(10) . ? 
C12 C13 1.39 . ? 
C12 C17 1.39 . ? 
C13 C14 1.39 . ? 
C14 C15 1.39 . ? 
C15 C16 1.39 . ? 
C16 C17 1.39 . ? 
C18 C19 1.39 . ? 
C18 C23 1.39 . ? 
C19 C20 1.39 . ? 
C20 C21 1.39 . ? 
C21 C22 1.39 . ? 
C22 C23 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 
Cl Pd Cl 180.0 . 3 ? 
Cl Pd P 92.62(5) . 3 ? 
Cl Pd P 87.38(5) 3 3 ? 
Cl Pd P 87.38(5) . . ? 
Cl Pd P 92.62(5) 3 . ? 
P Pd P 180.0 3 . ? 
C4 Fe C8 117.7(3) . . ? 
C4 Fe C7 105.9(3) . . ? 
C8 Fe C7 40.6(3) . . ? 
C4 Fe C9 153.0(3) . . ? 
C8 Fe C9 40.3(3) . . ? 
C7 Fe C9 67.7(3) . . ? 
C4 Fe C6 125.0(3) . . ? 
C8 Fe C6 68.2(3) . . ? 
C7 Fe C6 40.1(3) . . ? 
C9 Fe C6 68.0(3) . . ? 
C4 Fe C5 41.0(3) . . ? 
C8 Fe C5 155.5(3) . . ? 
C7 Fe C5 122.9(3) . . ? 
C9 Fe C5 164.1(3) . . ? 
C6 Fe C5 111.4(3) . . ? 
C4 Fe C2 68.5(3) . . ? 
C8 Fe C2 120.8(3) . . ? 
C7 Fe C2 157.2(3) . . ? 
C9 Fe C2 106.7(3) . . ? 
C6 Fe C2 160.4(3) . . ? 
C5 Fe C2 68.2(3) . . ? 
C4 Fe C3 40.8(3) . . ? 
C8 Fe C3 103.0(3) . . ? 
C7 Fe C3 121.1(3) . . ? 
C9 Fe C3 118.3(3) . . ? 
C6 Fe C3 159.1(3) . . ? 
C5 Fe C3 68.4(3) . . ? 
C2 Fe C3 40.3(3) . . ? 
C4 Fe C1 68.2(3) . . ? 
C8 Fe C1 159.2(3) . . ? 
C7 Fe C1 160.1(3) . . ? 
C9 Fe C1 126.3(3) . . ? 
C6 Fe C1 126.6(3) . . ? 
C5 Fe C1 40.3(3) . . ? 
C2 Fe C1 40.3(3) . . ? 
C3 Fe C1 67.7(3) . . ? 
C4 Fe C10 163.4(3) . . ? 
C8 Fe C10 67.9(3) . . ? 
C7 Fe C10 67.5(3) . . ? 
C9 Fe C10 40.5(3) . . ? 
C6 Fe C10 40.3(3) . . ? 
C5 Fe C10 128.7(3) . . ? 
C2 Fe C10 123.6(3) . . ? 
C3 Fe C10 155.7(3) . . ? 
C1 Fe C10 112.5(3) . . ? 
C10 S C11 102.4(4) . . ? 
C5 P C17 105.8(2) . . ? 
C5 P C23 102.1(3) . . ? 
C17 P C23 102.4(2) . . ? 
C5 P Pd 115.3(2) . . ? 
C17 P Pd 108.88(14) . . ? 
C23 P Pd 120.69(14) . . ? 
C5 C1 C2 108.8(6) . . ? 
C5 C1 Fe 69.7(4) . . ? 
C2 C1 Fe 69.8(4) . . ? 
C1 C2 C3 107.9(6) . . ? 
C1 C2 Fe 69.9(4) . . ? 
C3 C2 Fe 69.8(4) . . ? 
C2 C3 C4 108.0(6) . . ? 
C2 C3 Fe 69.8(4) . . ? 
C4 C3 Fe 68.7(4) . . ? 
C3 C4 C5 107.9(6) . . ? 
C3 C4 Fe 70.5(4) . . ? 
C5 C4 Fe 70.3(3) . . ? 
C1 C5 C4 107.4(6) . . ? 
C1 C5 P 126.4(5) . . ? 
C4 C5 P 126.1(5) . . ? 
C1 C5 Fe 70.0(4) . . ? 
C4 C5 Fe 68.8(3) . . ? 
P C5 Fe 129.6(3) . . ? 
C7 C6 C10 108.0(6) . . ? 
C7 C6 Fe 69.4(4) . . ? 
C10 C6 Fe 70.7(4) . . ? 
C6 C7 C8 108.7(7) . . ? 
C6 C7 Fe 70.4(4) . . ? 
C8 C7 Fe 69.5(4) . . ? 
C9 C8 C7 107.7(7) . . ? 
C9 C8 Fe 70.4(4) . . ? 
C7 C8 Fe 69.8(4) . . ? 
C8 C9 C10 108.3(6) . . ? 
C8 C9 Fe 69.3(4) . . ? 
C10 C9 Fe 70.7(4) . . ? 
C6 C10 C9 107.3(6) . . ? 
C6 C10 S 123.8(5) . . ? 
C9 C10 S 128.3(5) . . ? 
C6 C10 Fe 69.0(4) . . ? 
C9 C10 Fe 68.8(4) . . ? 
S C10 Fe 134.4(4) . . ? 
C13 C12 C17 120.0 . . ? 
C12 C13 C14 120.0 . . ? 
C15 C14 C13 120.0 . . ? 
C16 C15 C14 120.0 . . ? 
C17 C16 C15 120.0 . . ? 
C16 C17 C12 120.0 . . ? 
C16 C17 P 122.9(2) . . ? 
C12 C17 P 117.0(2) . . ? 
C19 C18 C23 120.0 . . ? 
C20 C19 C18 120.0 . . ? 
C21 C20 C19 120.0 . . ? 
C20 C21 C22 120.0 . . ? 
C21 C22 C23 120.0 . . ? 
C22 C23 C18 120.0 . . ? 
C22 C23 P 118.6(2) . . ? 
C18 C23 P 121.2(2) . . ? 

_refine_diff_density_max    1.116 
_refine_diff_density_min   -1.192 
_refine_diff_density_rms    0.116