# Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2006

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182

_publ_contact_author_name        'Andy Hor'
_publ_contact_author_address     
;
Chemistry
National University of Singapore
3 Science Drive 3, Kent Ridge
Singapore 117543
Singapore
117543
SINGAPORE
;

_publ_contact_author_email       ANDYHOR@NUS.EDU.SG

_publ_section_title              
;
Isolation and Structural Elucidation of a Ni0-Al(CH3)3
Bimetallic Complex with an Agostic alpha-C-H in a Bridging Methyl
;
loop_
_publ_author_name
'Zhiqiang Weng'
'Shihui Teo'
'Lip Lin Koh'
T.S.A.Hor

# Attachment '4279.cif'

data_4279
_database_code_depnum_ccdc_archive 'CCDC 283379'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H35 Al F5 Fe N Ni1.50 P'
_chemical_formula_weight         826.55

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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                   9.2968(6)
_cell_length_b                   13.3990(9)
_cell_length_c                   15.3641(11)
_cell_angle_alpha                70.2860(10)
_cell_angle_beta                 82.6990(10)
_cell_angle_gamma                80.6290(10)
_cell_volume                     1772.3(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    223(2)
_cell_measurement_reflns_used    3877
_cell_measurement_theta_min      2.23
_cell_measurement_theta_max      23.49

_exptl_crystal_description       NEEDLE
_exptl_crystal_colour            RED
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.549
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             846
_exptl_absorpt_coefficient_mu    1.325
_exptl_absorpt_correction_type   'Sadabs, (Sheldrick 2001)'
_exptl_absorpt_correction_T_min  0.6192
_exptl_absorpt_correction_T_max  0.8789
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      223(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_type  'CCD area detector'
_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            22731
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.41
_diffrn_reflns_theta_max         27.50
_reflns_number_total             8116
_reflns_number_gt                5643
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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^)+(0.1099P)^2^+1.2719P] 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         8116
_refine_ls_number_parameters     514
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0592
_refine_ls_wR_factor_ref         0.1917
_refine_ls_wR_factor_gt          0.1754
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.04552(7) 0.81863(5) 0.23317(4) 0.02903(18) Uani 1 1 d . . .
Ni1 Ni 0.27005(6) 0.88025(4) 0.34217(4) 0.02783(17) Uani 1 1 d . . .
Al1 Al 0.33749(15) 1.03933(11) 0.37149(9) 0.0338(3) Uani 1 1 d . . .
P1 P 0.18517(12) 0.72971(9) 0.40352(8) 0.0281(3) Uani 1 1 d . . .
N1 N 0.2267(4) 1.0319(3) 0.2709(2) 0.0287(8) Uani 1 1 d . . .
F1 F 0.0421(3) 1.1902(2) 0.15434(19) 0.0437(7) Uani 1 1 d . . .
F2 F 0.1162(4) 1.2872(2) -0.0235(2) 0.0564(8) Uani 1 1 d . . .
F3 F 0.3864(4) 1.2323(3) -0.1011(2) 0.0657(10) Uani 1 1 d . . .
F4 F 0.5785(4) 1.0815(3) 0.0062(2) 0.0594(9) Uani 1 1 d . . .
F5 F 0.5023(3) 0.9784(3) 0.1839(2) 0.0503(7) Uani 1 1 d . . .
C1 C 0.0307(5) 0.7114(3) 0.3516(3) 0.0292(9) Uani 1 1 d . . .
C2 C -0.1190(5) 0.7502(4) 0.3656(3) 0.0367(10) Uani 1 1 d . . .
H2 H -0.1599 0.7886 0.4100 0.044 Uiso 1 1 calc R . .
C3 C -0.2003(5) 0.7241(4) 0.3061(3) 0.0410(11) Uani 1 1 d . . .
H3 H -0.3072 0.7421 0.3011 0.049 Uiso 1 1 calc R . .
C4 C -0.1041(5) 0.6704(4) 0.2552(4) 0.0395(11) Uani 1 1 d . . .
H4 H -0.1303 0.6441 0.2071 0.047 Uiso 1 1 calc R . .
C5 C 0.0387(5) 0.6620(4) 0.2823(3) 0.0354(10) Uani 1 1 d . . .
H5 H 0.1291 0.6280 0.2566 0.043 Uiso 1 1 calc R . .
C6 C 0.0382(5) 0.9554(3) 0.2159(3) 0.0303(9) Uani 1 1 d . . .
C7 C -0.1138(5) 0.9781(4) 0.1994(4) 0.0434(12) Uani 1 1 d . . .
H7 H -0.1920 1.0129 0.2335 0.052 Uiso 1 1 calc R . .
C8 C -0.1318(7) 0.9418(4) 0.1257(4) 0.0520(15) Uani 1 1 d . . .
H8 H -0.2258 0.9458 0.1001 0.062 Uiso 1 1 calc R . .
C9 C 0.0038(7) 0.8974(4) 0.0960(3) 0.0495(14) Uani 1 1 d . . .
H9 H 0.0220 0.8648 0.0459 0.059 Uiso 1 1 calc R . .
C10 C 0.1108(5) 0.9039(4) 0.1514(3) 0.0368(10) Uani 1 1 d . . .
H10 H 0.2165 0.8783 0.1459 0.044 Uiso 1 1 calc R . .
C11 C 0.1025(5) 0.9736(3) 0.2910(3) 0.0285(9) Uani 1 1 d D . .
H11A H 0.023(4) 0.988(4) 0.334(3) 0.035(13) Uiso 1 1 d D . .
C12 C 0.4606(7) 1.1535(5) 0.3146(4) 0.0557(15) Uani 1 1 d . . .
H12A H 0.3994 1.2220 0.2966 0.084 Uiso 1 1 calc R . .
H12B H 0.5167 1.1423 0.2602 0.084 Uiso 1 1 calc R . .
H12C H 0.5268 1.1528 0.3588 0.084 Uiso 1 1 calc R . .
C13 C 0.2023(6) 1.0535(4) 0.4766(3) 0.0452(12) Uani 1 1 d . . .
H13A H 0.2568 1.0393 0.5302 0.068 Uiso 1 1 calc R . .
H13B H 0.1324 1.0027 0.4907 0.068 Uiso 1 1 calc R . .
H13C H 0.1507 1.1255 0.4608 0.068 Uiso 1 1 calc R . .
C14 C 0.4688(5) 0.8928(4) 0.3965(4) 0.0383(11) Uani 1 1 d D . .
H14A H 0.557(3) 0.922(3) 0.367(3) 0.028(12) Uiso 1 1 d D . .
H14B H 0.485(6) 0.863(4) 0.4615(11) 0.045(15) Uiso 1 1 d D . .
H14C H 0.470(6) 0.828(2) 0.382(4) 0.052(16) Uiso 1 1 d D . .
C1A C 0.3124(5) 0.6136(4) 0.3964(3) 0.0312(9) Uani 1 1 d . . .
C2A C 0.4174(5) 0.6287(4) 0.3221(3) 0.0413(11) Uani 1 1 d . . .
H2A H 0.4263 0.6978 0.2806 0.050 Uiso 1 1 calc R . .
C3A C 0.5094(6) 0.5411(5) 0.3092(4) 0.0555(15) Uani 1 1 d . . .
H3A H 0.5798 0.5515 0.2584 0.067 Uiso 1 1 calc R . .
C4A C 0.4994(6) 0.4410(5) 0.3687(4) 0.0560(15) Uani 1 1 d . . .
H4A H 0.5621 0.3825 0.3590 0.067 Uiso 1 1 calc R . .
C5A C 0.3967(6) 0.4252(4) 0.4435(4) 0.0514(14) Uani 1 1 d . . .
H5A H 0.3896 0.3557 0.4846 0.062 Uiso 1 1 calc R . .
C6A C 0.3032(5) 0.5114(4) 0.4586(4) 0.0398(11) Uani 1 1 d . . .
H6A H 0.2346 0.5005 0.5104 0.048 Uiso 1 1 calc R . .
C1B C 0.1183(5) 0.7022(4) 0.5248(3) 0.0319(9) Uani 1 1 d . . .
C2B C 0.1709(6) 0.7556(4) 0.5749(3) 0.0406(11) Uani 1 1 d . . .
H2B H 0.2419 0.8016 0.5465 0.049 Uiso 1 1 calc R . .
C3B C 0.1199(8) 0.7416(5) 0.6663(4) 0.0621(17) Uani 1 1 d . . .
H3B H 0.1562 0.7776 0.7001 0.075 Uiso 1 1 calc R . .
C4B C 0.0158(8) 0.6749(5) 0.7070(4) 0.070(2) Uani 1 1 d . . .
H4B H -0.0186 0.6645 0.7692 0.084 Uiso 1 1 calc R . .
C5B C -0.0391(7) 0.6224(5) 0.6571(4) 0.0570(16) Uani 1 1 d . . .
H5B H -0.1120 0.5779 0.6848 0.068 Uiso 1 1 calc R . .
C6B C 0.0135(6) 0.6357(4) 0.5674(3) 0.0443(12) Uani 1 1 d . . .
H6B H -0.0224 0.5989 0.5341 0.053 Uiso 1 1 calc R . .
C1F C 0.1748(5) 1.1609(4) 0.1196(3) 0.0337(10) Uani 1 1 d . . .
C2F C 0.2135(6) 1.2112(4) 0.0275(3) 0.0416(12) Uani 1 1 d . . .
C3F C 0.3492(6) 1.1849(4) -0.0105(3) 0.0440(12) Uani 1 1 d . . .
C4F C 0.4452(6) 1.1086(4) 0.0437(3) 0.0420(12) Uani 1 1 d . . .
C5F C 0.4052(5) 1.0566(4) 0.1353(3) 0.0361(10) Uani 1 1 d . . .
C6F C 0.2693(5) 1.0811(3) 0.1768(3) 0.0302(9) Uani 1 1 d . . .
C1S C 0.2842(10) 0.5049(7) 0.1150(5) 0.085(2) Uani 1 1 d D . .
C2S C 0.3139(12) 0.6129(7) 0.0785(5) 0.094(3) Uani 1 1 d D . .
C3S C 0.6447(9) 0.3614(7) 0.1247(6) 0.091(3) Uani 1 1 d D . .
C4S C 0.7286(11) 0.4487(8) 0.0896(7) 0.103(3) Uani 1 1 d D . .
C1X C 0.3290(15) 0.4333(12) 0.0620(8) 0.070(4) Uani 0.50 1 d P . .
C2X C 0.1698(15) 0.4759(12) 0.0868(10) 0.071(4) Uani 0.50 1 d P . .
C3X C 0.2647(14) 0.7036(11) 0.0139(11) 0.069(4) Uani 0.50 1 d P . .
C4X C 0.4364(16) 0.6327(10) 0.0214(8) 0.063(3) Uani 0.50 1 d P . .
C5X C 0.5412(14) 0.3497(10) 0.0691(8) 0.056(3) Uani 0.50 1 d PD . .
C6X C 0.6862(14) 0.2749(10) 0.0887(9) 0.061(3) Uani 0.50 1 d P . .
C7X C 0.8541(14) 0.4675(12) 0.0246(11) 0.070(4) Uani 0.50 1 d P . .
C8X C 0.6721(15) 0.5366(13) 0.0330(9) 0.074(4) Uani 0.50 1 d PD . .
Ni2 Ni 0.4674(2) 0.5124(3) 0.0024(2) 0.0543(6) Uani 0.50 1 d P . .

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 0.0267(3) 0.0317(3) 0.0304(3) -0.0104(3) -0.0052(2) -0.0057(3)
Ni1 0.0261(3) 0.0294(3) 0.0291(3) -0.0097(2) -0.0036(2) -0.0050(2)
Al1 0.0366(7) 0.0370(8) 0.0321(7) -0.0136(6) -0.0055(6) -0.0096(6)
P1 0.0270(6) 0.0294(6) 0.0273(5) -0.0082(4) -0.0030(4) -0.0031(4)
N1 0.0338(19) 0.0295(19) 0.0255(18) -0.0104(15) -0.0029(15) -0.0078(15)
F1 0.0474(17) 0.0382(15) 0.0429(16) -0.0138(13) -0.0080(13) 0.0067(12)
F2 0.081(2) 0.0470(18) 0.0353(16) -0.0033(13) -0.0196(15) -0.0025(16)
F3 0.090(3) 0.077(2) 0.0289(16) -0.0098(16) 0.0044(16) -0.033(2)
F4 0.0509(19) 0.085(2) 0.0468(18) -0.0274(18) 0.0130(15) -0.0197(17)
F5 0.0378(16) 0.0586(19) 0.0472(17) -0.0128(15) 0.0007(13) 0.0022(14)
C1 0.029(2) 0.028(2) 0.030(2) -0.0070(17) -0.0044(17) -0.0054(17)
C2 0.031(2) 0.043(3) 0.035(2) -0.011(2) 0.0030(19) -0.009(2)
C3 0.027(2) 0.050(3) 0.042(3) -0.008(2) -0.002(2) -0.012(2)
C4 0.044(3) 0.036(3) 0.045(3) -0.014(2) -0.014(2) -0.012(2)
C5 0.035(2) 0.030(2) 0.043(3) -0.013(2) -0.006(2) -0.0040(19)
C6 0.029(2) 0.029(2) 0.033(2) -0.0055(18) -0.0082(18) -0.0083(17)
C7 0.034(3) 0.032(3) 0.060(3) -0.006(2) -0.014(2) -0.004(2)
C8 0.060(4) 0.043(3) 0.052(3) -0.002(2) -0.035(3) -0.013(3)
C9 0.072(4) 0.053(3) 0.030(3) -0.008(2) -0.009(2) -0.031(3)
C10 0.041(3) 0.042(3) 0.031(2) -0.014(2) 0.0029(19) -0.018(2)
C11 0.029(2) 0.030(2) 0.028(2) -0.0112(18) 0.0005(17) -0.0063(17)
C12 0.063(4) 0.058(4) 0.055(3) -0.018(3) -0.006(3) -0.032(3)
C13 0.054(3) 0.050(3) 0.039(3) -0.024(2) -0.006(2) -0.002(2)
C14 0.031(2) 0.047(3) 0.039(3) -0.015(2) -0.006(2) -0.005(2)
C1A 0.028(2) 0.034(2) 0.035(2) -0.0152(19) -0.0084(18) -0.0007(18)
C2A 0.041(3) 0.044(3) 0.039(3) -0.015(2) -0.001(2) -0.003(2)
C3A 0.042(3) 0.078(4) 0.047(3) -0.030(3) 0.000(2) 0.007(3)
C4A 0.049(3) 0.060(4) 0.067(4) -0.036(3) -0.018(3) 0.014(3)
C5A 0.057(3) 0.034(3) 0.061(4) -0.014(3) -0.017(3) 0.006(2)
C6A 0.037(3) 0.039(3) 0.042(3) -0.010(2) -0.007(2) -0.002(2)
C1B 0.034(2) 0.031(2) 0.029(2) -0.0095(18) -0.0027(18) -0.0006(18)
C2B 0.048(3) 0.041(3) 0.033(2) -0.014(2) 0.001(2) -0.006(2)
C3B 0.087(5) 0.068(4) 0.043(3) -0.032(3) 0.009(3) -0.020(3)
C4B 0.108(6) 0.063(4) 0.039(3) -0.022(3) 0.021(3) -0.018(4)
C5B 0.079(4) 0.047(3) 0.044(3) -0.015(3) 0.018(3) -0.024(3)
C6B 0.056(3) 0.040(3) 0.036(3) -0.012(2) 0.003(2) -0.011(2)
C1F 0.043(3) 0.031(2) 0.030(2) -0.0142(19) -0.0043(19) -0.0063(19)
C2F 0.061(3) 0.035(3) 0.032(2) -0.009(2) -0.016(2) -0.010(2)
C3F 0.061(3) 0.051(3) 0.024(2) -0.013(2) 0.002(2) -0.022(3)
C4F 0.044(3) 0.054(3) 0.034(3) -0.021(2) 0.009(2) -0.021(2)
C5F 0.035(2) 0.042(3) 0.035(2) -0.015(2) -0.0024(19) -0.010(2)
C6F 0.037(2) 0.030(2) 0.028(2) -0.0122(18) -0.0009(18) -0.0106(18)
C1S 0.100(6) 0.102(6) 0.058(4) -0.035(4) 0.005(4) -0.019(5)
C2S 0.157(9) 0.074(5) 0.059(4) -0.032(4) 0.011(5) -0.035(6)
C3S 0.084(5) 0.119(7) 0.086(6) -0.040(5) -0.003(4) -0.043(5)
C4S 0.110(7) 0.123(8) 0.098(7) -0.049(6) 0.018(6) -0.073(6)
C1X 0.066(8) 0.096(11) 0.054(8) -0.018(7) 0.002(6) -0.042(8)
C2X 0.057(8) 0.083(10) 0.071(9) -0.022(8) 0.008(7) -0.024(7)
C3X 0.056(8) 0.065(8) 0.104(11) -0.053(9) -0.010(7) 0.005(6)
C4X 0.078(9) 0.057(8) 0.055(7) -0.023(6) 0.006(7) -0.008(6)
C5X 0.061(7) 0.054(7) 0.052(7) -0.007(6) -0.014(6) -0.015(6)
C6X 0.061(8) 0.055(7) 0.066(8) -0.018(6) -0.007(6) -0.008(6)
C7X 0.051(7) 0.076(9) 0.095(11) -0.044(8) 0.001(7) -0.010(6)
C8X 0.055(8) 0.083(11) 0.073(10) -0.004(8) -0.006(7) -0.023(7)
Ni2 0.0599(19) 0.0602(16) 0.0455(8) -0.0170(9) -0.0026(16) -0.0164(15)

_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 2.010(5) . ?
Fe1 C10 2.026(5) . ?
Fe1 C1 2.028(4) . ?
Fe1 C6 2.029(4) . ?
Fe1 C7 2.032(5) . ?
Fe1 C5 2.033(5) . ?
Fe1 C3 2.039(5) . ?
Fe1 C8 2.040(5) . ?
Fe1 C9 2.044(5) . ?
Fe1 C4 2.051(5) . ?
Ni1 C11 1.903(4) . ?
Ni1 N1 1.958(4) . ?
Ni1 P1 2.1510(13) . ?
Ni1 C14 2.174(5) . ?
Ni1 Al1 2.5087(15) . ?
Al1 C12 1.956(5) . ?
Al1 C13 1.959(5) . ?
Al1 N1 2.000(4) . ?
Al1 C14 2.079(5) . ?
P1 C1 1.815(4) . ?
P1 C1B 1.820(5) . ?
P1 C1A 1.821(4) . ?
N1 C6F 1.407(5) . ?
N1 C11 1.441(5) . ?
F1 C1F 1.333(5) . ?
F2 C2F 1.346(6) . ?
F3 C3F 1.345(5) . ?
F4 C4F 1.347(6) . ?
F5 C5F 1.344(6) . ?
C1 C2 1.421(6) . ?
C1 C5 1.421(6) . ?
C2 C3 1.416(7) . ?
C3 C4 1.387(7) . ?
C4 C5 1.417(6) . ?
C6 C10 1.432(6) . ?
C6 C7 1.432(6) . ?
C6 C11 1.470(6) . ?
C7 C8 1.412(8) . ?
C8 C9 1.395(9) . ?
C9 C10 1.419(7) . ?
C1A C2A 1.386(7) . ?
C1A C6A 1.389(7) . ?
C2A C3A 1.391(7) . ?
C3A C4A 1.355(9) . ?
C4A C5A 1.378(8) . ?
C5A C6A 1.396(7) . ?
C1B C6B 1.378(7) . ?
C1B C2B 1.387(7) . ?
C2B C3B 1.384(7) . ?
C3B C4B 1.370(9) . ?
C4B C5B 1.387(9) . ?
C5B C6B 1.364(7) . ?
C1F C2F 1.376(7) . ?
C1F C6F 1.394(6) . ?
C2F C3F 1.365(8) . ?
C3F C4F 1.362(8) . ?
C4F C5F 1.376(7) . ?
C5F C6F 1.383(6) . ?
C1S C2X 1.355(16) . ?
C1S C2S 1.425(10) . ?
C1S C1X 1.437(16) . ?
C1S Ni2 2.257(8) . ?
C2S C3X 1.338(17) . ?
C2S C4X 1.350(15) . ?
C2S Ni2 2.287(9) . ?
C3S C5X 1.425(14) . ?
C3S C4S 1.425(10) . ?
C3S C6X 1.426(15) . ?
C3S Ni2 2.340(10) 2_665 ?
C4S C8X 1.282(16) . ?
C4S C7X 1.432(16) . ?
C4S Ni2 2.332(11) 2_665 ?
C1X C8X 1.378(14) 2_665 ?
C1X C2X 1.55(2) . ?
C1X Ni2 1.764(13) . ?
C1X Ni2 2.140(13) 2_665 ?
C2X C7X 1.65(2) 2_665 ?
C3X C6X 1.53(2) 2_665 ?
C3X C4X 1.716(19) . ?
C4X C5X 1.324(13) 2_665 ?
C4X Ni2 1.705(13) . ?
C4X Ni2 2.131(13) 2_665 ?
C5X C4X 1.324(13) 2_665 ?
C5X C6X 1.541(18) . ?
C5X Ni2 1.798(12) 2_665 ?
C5X Ni2 2.112(12) . ?
C6X C3X 1.53(2) 2_665 ?
C7X C2X 1.65(2) 2_665 ?
C7X C8X 1.80(2) . ?
C8X C1X 1.378(14) 2_665 ?
C8X Ni2 1.762(14) 2_665 ?
C8X Ni2 2.116(14) . ?
Ni2 Ni2 0.650(3) 2_665 ?
Ni2 C8X 1.762(14) 2_665 ?
Ni2 C5X 1.798(12) 2_665 ?
Ni2 C4X 2.131(13) 2_665 ?
Ni2 C1X 2.140(13) 2_665 ?
Ni2 C4S 2.332(11) 2_665 ?

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 C10 143.75(19) . . ?
C2 Fe1 C1 41.21(18) . . ?
C10 Fe1 C1 112.53(19) . . ?
C2 Fe1 C6 111.70(19) . . ?
C10 Fe1 C6 41.37(18) . . ?
C1 Fe1 C6 105.87(17) . . ?
C2 Fe1 C7 107.3(2) . . ?
C10 Fe1 C7 69.2(2) . . ?
C1 Fe1 C7 130.9(2) . . ?
C6 Fe1 C7 41.31(18) . . ?
C2 Fe1 C5 68.4(2) . . ?
C10 Fe1 C5 109.4(2) . . ?
C1 Fe1 C5 40.97(18) . . ?
C6 Fe1 C5 132.10(18) . . ?
C7 Fe1 C5 171.3(2) . . ?
C2 Fe1 C3 40.9(2) . . ?
C10 Fe1 C3 174.1(2) . . ?
C1 Fe1 C3 69.06(18) . . ?
C6 Fe1 C3 144.4(2) . . ?
C7 Fe1 C3 114.4(2) . . ?
C5 Fe1 C3 67.8(2) . . ?
C2 Fe1 C8 133.3(2) . . ?
C10 Fe1 C8 68.3(2) . . ?
C1 Fe1 C8 171.3(2) . . ?
C6 Fe1 C8 68.70(19) . . ?
C7 Fe1 C8 40.6(2) . . ?
C5 Fe1 C8 147.7(2) . . ?
C3 Fe1 C8 111.0(2) . . ?
C2 Fe1 C9 173.0(2) . . ?
C10 Fe1 C9 40.82(19) . . ?
C1 Fe1 C9 145.8(2) . . ?
C6 Fe1 C9 68.81(19) . . ?
C7 Fe1 C9 68.2(2) . . ?
C5 Fe1 C9 116.8(2) . . ?
C3 Fe1 C9 135.1(2) . . ?
C8 Fe1 C9 39.9(2) . . ?
C2 Fe1 C4 68.0(2) . . ?
C10 Fe1 C4 134.9(2) . . ?
C1 Fe1 C4 68.81(18) . . ?
C6 Fe1 C4 172.65(18) . . ?
C7 Fe1 C4 146.0(2) . . ?
C5 Fe1 C4 40.59(18) . . ?
C3 Fe1 C4 39.7(2) . . ?
C8 Fe1 C4 117.2(2) . . ?
C9 Fe1 C4 112.5(2) . . ?
C11 Ni1 N1 43.81(16) . . ?
C11 Ni1 P1 102.12(13) . . ?
N1 Ni1 P1 145.92(11) . . ?
C11 Ni1 C14 137.14(19) . . ?
N1 Ni1 C14 96.85(18) . . ?
P1 Ni1 C14 115.53(15) . . ?
C11 Ni1 Al1 85.25(13) . . ?
N1 Ni1 Al1 51.42(11) . . ?
P1 Ni1 Al1 145.52(5) . . ?
C14 Ni1 Al1 52.13(14) . . ?
C12 Al1 C13 116.1(3) . . ?
C12 Al1 N1 106.9(2) . . ?
C13 Al1 N1 110.1(2) . . ?
C12 Al1 C14 108.7(3) . . ?
C13 Al1 C14 114.7(2) . . ?
N1 Al1 C14 98.66(18) . . ?
C12 Al1 Ni1 139.60(19) . . ?
C13 Al1 Ni1 103.81(17) . . ?
N1 Al1 Ni1 49.93(11) . . ?
C14 Al1 Ni1 55.63(14) . . ?
C1 P1 C1B 102.7(2) . . ?
C1 P1 C1A 100.2(2) . . ?
C1B P1 C1A 106.7(2) . . ?
C1 P1 Ni1 116.66(14) . . ?
C1B P1 Ni1 114.05(15) . . ?
C1A P1 Ni1 114.85(15) . . ?
C6F N1 C11 116.8(3) . . ?
C6F N1 Ni1 126.4(3) . . ?
C11 N1 Ni1 66.1(2) . . ?
C6F N1 Al1 121.3(3) . . ?
C11 N1 Al1 121.9(3) . . ?
Ni1 N1 Al1 78.65(14) . . ?
C2 C1 C5 106.3(4) . . ?
C2 C1 P1 127.7(3) . . ?
C5 C1 P1 125.8(3) . . ?
C2 C1 Fe1 68.7(3) . . ?
C5 C1 Fe1 69.7(3) . . ?
P1 C1 Fe1 122.5(2) . . ?
C3 C2 C1 108.7(4) . . ?
C3 C2 Fe1 70.6(3) . . ?
C1 C2 Fe1 70.1(3) . . ?
C4 C3 C2 108.2(4) . . ?
C4 C3 Fe1 70.6(3) . . ?
C2 C3 Fe1 68.4(3) . . ?
C3 C4 C5 108.3(4) . . ?
C3 C4 Fe1 69.7(3) . . ?
C5 C4 Fe1 69.0(3) . . ?
C4 C5 C1 108.6(4) . . ?
C4 C5 Fe1 70.4(3) . . ?
C1 C5 Fe1 69.3(2) . . ?
C10 C6 C7 107.2(4) . . ?
C10 C6 C11 127.3(4) . . ?
C7 C6 C11 125.3(4) . . ?
C10 C6 Fe1 69.2(2) . . ?
C7 C6 Fe1 69.5(3) . . ?
C11 C6 Fe1 122.5(3) . . ?
C8 C7 C6 107.6(5) . . ?
C8 C7 Fe1 70.0(3) . . ?
C6 C7 Fe1 69.2(3) . . ?
C9 C8 C7 109.0(4) . . ?
C9 C8 Fe1 70.2(3) . . ?
C7 C8 Fe1 69.4(3) . . ?
C8 C9 C10 108.5(5) . . ?
C8 C9 Fe1 69.9(3) . . ?
C10 C9 Fe1 68.9(3) . . ?
C9 C10 C6 107.6(5) . . ?
C9 C10 Fe1 70.3(3) . . ?
C6 C10 Fe1 69.4(2) . . ?
N1 C11 C6 120.4(4) . . ?
N1 C11 Ni1 70.1(2) . . ?
C6 C11 Ni1 118.6(3) . . ?
Al1 C14 Ni1 72.25(16) . . ?
C2A C1A C6A 119.5(4) . . ?
C2A C1A P1 117.4(4) . . ?
C6A C1A P1 122.9(4) . . ?
C1A C2A C3A 119.7(5) . . ?
C4A C3A C2A 121.1(5) . . ?
C3A C4A C5A 119.7(5) . . ?
C4A C5A C6A 120.6(5) . . ?
C1A C6A C5A 119.3(5) . . ?
C6B C1B C2B 118.9(4) . . ?
C6B C1B P1 123.3(4) . . ?
C2B C1B P1 117.7(4) . . ?
C3B C2B C1B 120.5(5) . . ?
C4B C3B C2B 119.4(6) . . ?
C3B C4B C5B 120.5(5) . . ?
C6B C5B C4B 119.6(6) . . ?
C5B C6B C1B 121.1(5) . . ?
F1 C1F C2F 118.2(4) . . ?
F1 C1F C6F 119.6(4) . . ?
C2F C1F C6F 122.2(5) . . ?
F2 C2F C3F 121.1(5) . . ?
F2 C2F C1F 118.8(5) . . ?
C3F C2F C1F 120.1(5) . . ?
F3 C3F C4F 120.4(5) . . ?
F3 C3F C2F 120.3(5) . . ?
C4F C3F C2F 119.3(4) . . ?
F4 C4F C3F 119.4(4) . . ?
F4 C4F C5F 120.0(5) . . ?
C3F C4F C5F 120.6(5) . . ?
F5 C5F C4F 117.7(4) . . ?
F5 C5F C6F 120.1(4) . . ?
C4F C5F C6F 122.1(5) . . ?
C5F C6F C1F 115.7(4) . . ?
C5F C6F N1 123.6(4) . . ?
C1F C6F N1 120.8(4) . . ?
C2X C1S C2S 119.8(10) . . ?
C2X C1S C1X 67.1(9) . . ?
C2S C1S C1X 120.4(8) . . ?
C2X C1S Ni2 106.6(7) . . ?
C2S C1S Ni2 72.9(5) . . ?
C1X C1S Ni2 51.4(5) . . ?
C3X C2S C4X 79.3(9) . . ?
C3X C2S C1S 138.1(10) . . ?
C4X C2S C1S 117.2(9) . . ?
C3X C2S Ni2 106.8(7) . . ?
C4X C2S Ni2 47.9(6) . . ?
C1S C2S Ni2 70.6(5) . . ?
C5X C3S C4S 119.6(9) . . ?
C5X C3S C6X 65.4(8) . . ?
C4S C3S C6X 116.8(9) . . ?
C5X C3S Ni2 50.1(6) . 2_665 ?
C4S C3S Ni2 71.9(6) . 2_665 ?
C6X C3S Ni2 99.5(7) . 2_665 ?
C8X C4S C3S 118.7(11) . . ?
C8X C4S C7X 83.1(10) . . ?
C3S C4S C7X 132.5(10) . . ?
C8X C4S Ni2 48.3(8) . 2_665 ?
C3S C4S Ni2 72.5(5) . 2_665 ?
C7X C4S Ni2 104.5(8) . 2_665 ?
C8X C1X C1S 124.2(14) 2_665 . ?
C8X C1X C2X 99.9(12) 2_665 . ?
C1S C1X C2X 53.9(8) . . ?
C8X C1X Ni2 67.0(8) 2_665 . ?
C1S C1X Ni2 89.1(8) . . ?
C2X C1X Ni2 125.7(11) . . ?
C8X C1X Ni2 70.2(8) 2_665 2_665 ?
C1S C1X Ni2 99.8(8) . 2_665 ?
C2X C1X Ni2 141.3(11) . 2_665 ?
Ni2 C1X Ni2 15.7(2) . 2_665 ?
C1S C2X C1X 59.0(8) . . ?
C1S C2X C7X 114.4(11) . 2_665 ?
C1X C2X C7X 89.7(10) . 2_665 ?
C2S C3X C6X 121.5(10) . 2_665 ?
C2S C3X C4X 50.7(7) . . ?
C6X C3X C4X 79.4(9) 2_665 . ?
C5X C4X C2S 130.2(13) 2_665 . ?
C5X C4X Ni2 71.5(8) 2_665 . ?
C2S C4X Ni2 96.2(8) . . ?
C5X C4X C3X 93.8(11) 2_665 . ?
C2S C4X C3X 50.0(8) . . ?
Ni2 C4X C3X 120.1(9) . . ?
C5X C4X Ni2 71.0(8) 2_665 2_665 ?
C2S C4X Ni2 108.1(8) . 2_665 ?
Ni2 C4X Ni2 14.8(2) . 2_665 ?
C3X C4X Ni2 134.6(9) . 2_665 ?
C4X C5X C3S 124.2(12) 2_665 . ?
C4X C5X C6X 92.6(11) 2_665 . ?
C3S C5X C6X 57.3(8) . . ?
C4X C5X Ni2 64.1(7) 2_665 2_665 ?
C3S C5X Ni2 92.4(7) . 2_665 ?
C6X C5X Ni2 122.9(9) . 2_665 ?
C4X C5X Ni2 72.6(8) 2_665 . ?
C3S C5X Ni2 99.5(8) . . ?
C6X C5X Ni2 139.2(9) . . ?
Ni2 C5X Ni2 16.79(17) 2_665 . ?
C3S C6X C3X 120.3(11) . 2_665 ?
C3S C6X C5X 57.3(7) . . ?
C3X C6X C5X 93.7(10) 2_665 . ?
C4S C7X C2X 119.1(11) . 2_665 ?
C4S C7X C8X 44.9(7) . . ?
C2X C7X C8X 80.7(9) 2_665 . ?
C4S C8X C1X 129.1(16) . 2_665 ?
C4S C8X Ni2 98.8(10) . 2_665 ?
C1X C8X Ni2 67.0(8) 2_665 2_665 ?
C4S C8X C7X 52.0(8) . . ?
C1X C8X C7X 89.2(11) 2_665 . ?
Ni2 C8X C7X 116.1(10) 2_665 . ?
C4S C8X Ni2 108.0(10) . . ?
C1X C8X Ni2 72.1(8) 2_665 . ?
Ni2 C8X Ni2 16.2(2) 2_665 . ?
C7X C8X Ni2 132.4(10) . . ?
Ni2 Ni2 C4X 123.1(9) 2_665 . ?
Ni2 Ni2 C8X 114.4(9) 2_665 2_665 ?
C4X Ni2 C8X 120.8(7) . 2_665 ?
Ni2 Ni2 C1X 117.1(9) 2_665 . ?
C4X Ni2 C1X 110.3(7) . . ?
C8X Ni2 C1X 46.0(5) 2_665 . ?
Ni2 Ni2 C5X 110.2(8) 2_665 2_665 ?
C4X Ni2 C5X 44.3(5) . 2_665 ?
C8X Ni2 C5X 104.7(6) 2_665 2_665 ?
C1X Ni2 C5X 131.5(7) . 2_665 ?
Ni2 Ni2 C5X 53.0(7) 2_665 . ?
C4X Ni2 C5X 141.0(5) . . ?
C8X Ni2 C5X 84.9(6) 2_665 . ?
C1X Ni2 C5X 64.9(6) . . ?
C5X Ni2 C5X 163.21(18) 2_665 . ?
Ni2 Ni2 C8X 49.3(7) 2_665 . ?
C4X Ni2 C8X 75.0(7) . . ?
C8X Ni2 C8X 163.8(2) 2_665 . ?
C1X Ni2 C8X 135.9(5) . . ?
C5X Ni2 C8X 83.9(6) 2_665 . ?
C5X Ni2 C8X 83.6(5) . . ?
Ni2 Ni2 C4X 42.1(7) 2_665 2_665 ?
C4X Ni2 C4X 165.2(2) . 2_665 ?
C8X Ni2 C4X 73.5(7) 2_665 2_665 ?
C1X Ni2 C4X 82.0(7) . 2_665 ?
C5X Ni2 C4X 132.7(5) 2_665 2_665 ?
C5X Ni2 C4X 36.4(4) . 2_665 ?
C8X Ni2 C4X 90.5(6) . 2_665 ?
Ni2 Ni2 C1X 47.2(7) 2_665 2_665 ?
C4X Ni2 C1X 83.1(6) . 2_665 ?
C8X Ni2 C1X 134.3(5) 2_665 2_665 ?
C1X Ni2 C1X 164.3(2) . 2_665 ?
C5X Ni2 C1X 63.8(6) 2_665 2_665 ?
C5X Ni2 C1X 99.6(5) . 2_665 ?
C8X Ni2 C1X 37.8(4) . 2_665 ?
C4X Ni2 C1X 83.6(6) 2_665 2_665 ?
Ni2 Ni2 C1S 137.7(7) 2_665 . ?
C4X Ni2 C1S 71.9(5) . . ?
C8X Ni2 C1S 75.3(5) 2_665 . ?
C1X Ni2 C1S 39.6(5) . . ?
C5X Ni2 C1S 106.1(5) 2_665 . ?
C5X Ni2 C1S 89.5(4) . . ?
C8X Ni2 C1S 116.0(5) . . ?
C4X Ni2 C1S 118.3(4) 2_665 . ?
C1X Ni2 C1S 149.3(5) 2_665 . ?
Ni2 Ni2 C2S 147.2(8) 2_665 . ?
C4X Ni2 C2S 36.0(5) . . ?
C8X Ni2 C2S 95.7(6) 2_665 . ?
C1X Ni2 C2S 74.4(6) . . ?
C5X Ni2 C2S 71.7(5) 2_665 . ?
C5X Ni2 C2S 121.7(4) . . ?
C8X Ni2 C2S 100.1(5) . . ?
C4X Ni2 C2S 154.7(4) 2_665 . ?
C1X Ni2 C2S 118.5(5) 2_665 . ?
C1S Ni2 C2S 36.5(3) . . ?
Ni2 Ni2 C4S 129.7(7) 2_665 2_665 ?
C4X Ni2 C4S 94.1(5) . 2_665 ?
C8X Ni2 C4S 32.9(5) 2_665 2_665 ?
C1X Ni2 C4S 70.3(5) . 2_665 ?
C5X Ni2 C4S 71.9(4) 2_665 2_665 ?
C5X Ni2 C4S 117.4(4) . 2_665 ?
C8X Ni2 C4S 153.6(4) . 2_665 ?
C4X Ni2 C4S 97.9(5) 2_665 2_665 ?
C1X Ni2 C4S 118.2(4) 2_665 2_665 ?
C1S Ni2 C4S 81.8(3) . 2_665 ?
C2S Ni2 C4S 82.7(3) . 2_665 ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.631
_refine_diff_density_min         -1.913
_refine_diff_density_rms         0.117