 
data_2005src1040
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C46 H38 Cl2 Fe Ni P3, C H Cl3'
_chemical_formula_sum
 'C47 H39 Cl5 Fe Ni P3'
_chemical_formula_weight          988.50
 
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'
 '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'
 'Ni'  'Ni'   0.3393   1.1124
 '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
_symmetry_space_group_name_hall   '-P 2yn'
 
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                    10.6819(2)
_cell_length_b                    28.4913(6)
_cell_length_c                    15.1257(3)
_cell_angle_alpha                 90.00
_cell_angle_beta                  106.9860(10)
_cell_angle_gamma                 90.00
_cell_volume                      4402.56(15)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     10057
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        block
_exptl_crystal_colour             orange
_exptl_crystal_size_max           0.14
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.03
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.491
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2020
_exptl_absorpt_coefficient_mu     1.203
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8496
_exptl_absorpt_correction_T_max   0.9648
_exptl_absorpt_process_details    'SADABS (Sheldrick, G.M., 2003)'
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature           120(2)
_diffrn_radiation_wavelength           0.71073
_diffrn_radiation_type                      MoK\a
_diffrn_radiation_source                  'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_monochromator    '10cm confocal mirrors'
_diffrn_measurement_device_type  'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_reflns_number             48691
_diffrn_reflns_av_R_equivalents   0.0538
_diffrn_reflns_av_sigmaI/netI     0.0517
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -36
_diffrn_reflns_limit_k_max        36
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          2.93
_diffrn_reflns_theta_max          27.50
_reflns_number_total              10068
_reflns_number_gt                 7882
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection 
'COLLECT (Hooft, R.W.W., 1998)'
_computing_cell_refinement        
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
#Although determined using DirAx, the cell is refined in the HKL
#package during data reduction
_computing_data_reduction         
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'  
_computing_structure_solution     ?
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     ?
_computing_publication_material   'SHELXL-97 (Sheldrick, 1997)'
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² 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/[σ²(Fo²)+(0.0349P)²+7.1711P] where P=(Fo²+2Fc²)/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          10068
_refine_ls_number_parameters      548
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0707
_refine_ls_R_factor_gt            0.0505
_refine_ls_wR_factor_ref          0.1153
_refine_ls_wR_factor_gt           0.1077
_refine_ls_goodness_of_fit_ref    1.075
_refine_ls_restrained_S_all       1.075
_refine_ls_shift/su_max           0.002
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C47 C 0.8795(4) 0.16341(16) 0.9951(3) 0.0461(10) Uani 1 1 d . . .
Cl3 Cl 0.9212(4) 0.1241(2) 1.0921(4) 0.0492(13) Uani 0.63(4) 1 d P A 1
Cl4 Cl 0.8017(3) 0.21221(8) 1.0243(3) 0.1194(13) Uani 0.740(7) 1 d P A 1
Cl5 Cl 0.7574(12) 0.1391(4) 0.9024(2) 0.092(3) Uani 0.517(18) 1 d P A 1
Cl3' Cl 0.9100(18) 0.1437(18) 1.0964(5) 0.098(7) Uani 0.37(4) 1 d P A 2
Cl4' Cl 0.7794(5) 0.2108(2) 0.9462(8) 0.088(3) Uani 0.260(7) 1 d P A 2
Cl5' Cl 0.8226(9) 0.1255(2) 0.9048(3) 0.0928(15) Uani 0.483(18) 1 d P A 2
C1 C 0.7747(3) 0.12440(10) 0.3653(2) 0.0196(6) Uani 1 1 d . . .
C2 C 0.7246(3) 0.12375(11) 0.2667(2) 0.0229(6) Uani 1 1 d . . .
H2 H 0.7163 0.0967 0.2286 0.028 Uiso 1 1 calc R . .
C3 C 0.6896(3) 0.17001(12) 0.2353(2) 0.0260(7) Uani 1 1 d . . .
H3 H 0.6533 0.1793 0.1727 0.031 Uiso 1 1 calc R . .
C4 C 0.7179(3) 0.20019(11) 0.3133(2) 0.0261(7) Uani 1 1 d . . .
H4 H 0.7042 0.2332 0.3121 0.031 Uiso 1 1 calc R . .
C5 C 0.7705(3) 0.17221(11) 0.3938(2) 0.0231(6) Uani 1 1 d . . .
H5 H 0.7980 0.1834 0.4557 0.028 Uiso 1 1 calc R . .
C6 C 0.4032(3) 0.12109(10) 0.2736(2) 0.0178(6) Uani 1 1 d . . .
C7 C 0.3954(3) 0.17116(10) 0.2833(2) 0.0179(6) Uani 1 1 d . . .
C8 C 0.4544(3) 0.18292(11) 0.3781(2) 0.0197(6) Uani 1 1 d . . .
H8 H 0.4631 0.2135 0.4041 0.024 Uiso 1 1 calc R . .
C9 C 0.4977(3) 0.14018(11) 0.4265(2) 0.0207(6) Uani 1 1 d . . .
H9 H 0.5402 0.1375 0.4909 0.025 Uiso 1 1 calc R . .
C10 C 0.4672(3) 0.10224(11) 0.3628(2) 0.0203(6) Uani 1 1 d . . .
H10 H 0.4861 0.0701 0.3771 0.024 Uiso 1 1 calc R . .
C11 C 0.7712(3) 0.07324(11) 0.5302(2) 0.0211(6) Uani 1 1 d . . .
C12 C 0.8054(3) 0.10788(12) 0.5978(2) 0.0282(7) Uani 1 1 d . . .
H12 H 0.8658 0.1316 0.5934 0.034 Uiso 1 1 calc R . .
C13 C 0.7535(3) 0.10825(12) 0.6701(2) 0.0321(8) Uani 1 1 d . . .
H13 H 0.7781 0.1322 0.7155 0.038 Uiso 1 1 calc R . .
C14 C 0.6651(3) 0.07399(13) 0.6781(2) 0.0330(8) Uani 1 1 d . . .
H14 H 0.6282 0.0746 0.7281 0.040 Uiso 1 1 calc R . .
C15 C 0.6315(3) 0.03879(12) 0.6122(2) 0.0328(8) Uani 1 1 d . . .
H15 H 0.5716 0.0150 0.6172 0.039 Uiso 1 1 calc R . .
C16 C 0.6845(3) 0.03816(11) 0.5393(2) 0.0265(7) Uani 1 1 d . . .
H16 H 0.6619 0.0136 0.4950 0.032 Uiso 1 1 calc R . .
C17 C 1.0067(3) 0.08399(11) 0.4810(2) 0.0228(6) Uani 1 1 d . . .
C18 C 1.0722(3) 0.11659(12) 0.4440(2) 0.0254(7) Uani 1 1 d . . .
H18 H 1.0249 0.1354 0.3933 0.031 Uiso 1 1 calc R . .
C19 C 1.2074(3) 0.12236(13) 0.4802(2) 0.0313(8) Uani 1 1 d . . .
H19 H 1.2514 0.1453 0.4549 0.038 Uiso 1 1 calc R . .
C20 C 1.2768(3) 0.09475(12) 0.5527(2) 0.0312(8) Uani 1 1 d . . .
H20 H 1.3691 0.0981 0.5765 0.037 Uiso 1 1 calc R . .
C21 C 1.2121(3) 0.06224(12) 0.5906(2) 0.0332(8) Uani 1 1 d . . .
H21 H 1.2596 0.0436 0.6413 0.040 Uiso 1 1 calc R . .
C22 C 1.0777(3) 0.05669(11) 0.5548(2) 0.0271(7) Uani 1 1 d . . .
H22 H 1.0338 0.0340 0.5810 0.033 Uiso 1 1 calc R . .
C23 C 0.1773(3) 0.23206(11) 0.2075(2) 0.0270(7) Uani 1 1 d . . .
C24 C 0.1236(3) 0.21202(12) 0.2720(3) 0.0331(8) Uani 1 1 d . . .
H24 H 0.1604 0.1840 0.3031 0.040 Uiso 1 1 calc R . .
C25 C 0.0174(3) 0.23248(14) 0.2911(3) 0.0460(10) Uani 1 1 d . . .
H25 H -0.0174 0.2190 0.3363 0.055 Uiso 1 1 calc R . .
C26 C -0.0384(4) 0.27247(16) 0.2448(4) 0.0627(14) Uani 1 1 d . . .
H26 H -0.1129 0.2860 0.2570 0.075 Uiso 1 1 calc R . .
C27 C 0.0139(4) 0.29280(17) 0.1808(4) 0.0688(16) Uani 1 1 d . . .
H27 H -0.0242 0.3205 0.1493 0.083 Uiso 1 1 calc R . .
C28 C 0.1229(4) 0.27280(14) 0.1622(3) 0.0460(10) Uani 1 1 d . . .
H28 H 0.1595 0.2871 0.1186 0.055 Uiso 1 1 calc R . .
C29 C 0.4228(3) 0.25055(10) 0.1696(2) 0.0219(6) Uani 1 1 d . . .
C30 C 0.4587(3) 0.28451(11) 0.2388(2) 0.0252(7) Uani 1 1 d . . .
H30 H 0.4197 0.2844 0.2878 0.030 Uiso 1 1 calc R . .
C31 C 0.5511(3) 0.31849(11) 0.2365(2) 0.0281(7) Uani 1 1 d . . .
H31 H 0.5765 0.3413 0.2842 0.034 Uiso 1 1 calc R . .
C32 C 0.6057(3) 0.31877(11) 0.1643(2) 0.0304(8) Uani 1 1 d . . .
H32 H 0.6684 0.3421 0.1621 0.036 Uiso 1 1 calc R . .
C33 C 0.5699(3) 0.28532(12) 0.0948(2) 0.0295(7) Uani 1 1 d . . .
H33 H 0.6081 0.2858 0.0454 0.035 Uiso 1 1 calc R . .
C34 C 0.4788(3) 0.25120(11) 0.0972(2) 0.0254(7) Uani 1 1 d . . .
H34 H 0.4545 0.2283 0.0497 0.030 Uiso 1 1 calc R . .
C35 C 0.2092(3) 0.05532(11) 0.1769(2) 0.0214(6) Uani 1 1 d . . .
C36 C 0.1659(3) 0.01838(11) 0.1152(2) 0.0287(7) Uani 1 1 d . . .
H36 H 0.2018 0.0142 0.0653 0.034 Uiso 1 1 calc R . .
C37 C 0.0706(3) -0.01240(13) 0.1262(2) 0.0348(8) Uani 1 1 d . . .
H37 H 0.0402 -0.0371 0.0831 0.042 Uiso 1 1 calc R . .
C38 C 0.0201(3) -0.00698(13) 0.1998(3) 0.0350(8) Uani 1 1 d . . .
H38 H -0.0439 -0.0284 0.2080 0.042 Uiso 1 1 calc R . .
C39 C 0.0622(3) 0.02929(13) 0.2615(3) 0.0351(8) Uani 1 1 d . . .
H39 H 0.0269 0.0330 0.3119 0.042 Uiso 1 1 calc R . .
C40 C 0.1567(3) 0.06065(12) 0.2501(2) 0.0275(7) Uani 1 1 d . . .
H40 H 0.1851 0.0857 0.2926 0.033 Uiso 1 1 calc R . .
C41 C 0.4534(3) 0.06141(11) 0.1315(2) 0.0250(7) Uani 1 1 d . . .
C42 C 0.5131(3) 0.07825(14) 0.0671(2) 0.0346(8) Uani 1 1 d . . .
H42 H 0.4846 0.1069 0.0354 0.042 Uiso 1 1 calc R . .
C43 C 0.6146(4) 0.05279(17) 0.0496(3) 0.0474(11) Uani 1 1 d . . .
H43 H 0.6552 0.0639 0.0055 0.057 Uiso 1 1 calc R . .
C44 C 0.6562(4) 0.01134(17) 0.0963(3) 0.0498(11) Uani 1 1 d . . .
H44 H 0.7258 -0.0058 0.0845 0.060 Uiso 1 1 calc R . .
C45 C 0.5973(4) -0.00515(15) 0.1598(3) 0.0484(11) Uani 1 1 d . . .
H45 H 0.6264 -0.0337 0.1915 0.058 Uiso 1 1 calc R . .
C46 C 0.4955(3) 0.01975(13) 0.1778(2) 0.0331(8) Uani 1 1 d . . .
H46 H 0.4550 0.0082 0.2217 0.040 Uiso 1 1 calc R . .
P1 P 0.83188(8) 0.07082(3) 0.42876(6) 0.02274(18) Uani 1 1 d . . .
P2 P 0.31361(7) 0.20356(3) 0.18020(5) 0.02073(17) Uani 1 1 d . . .
P3 P 0.32965(7) 0.09681(3) 0.16049(5) 0.01952(16) Uani 1 1 d . . .
Cl1 Cl 0.17085(9) 0.21498(3) -0.02177(6) 0.0369(2) Uani 1 1 d . . .
Cl2 Cl 0.18301(8) 0.10282(3) -0.04483(5) 0.0342(2) Uani 1 1 d . . .
Fe1 Fe 0.58644(4) 0.149707(14) 0.32523(3) 0.01738(10) Uani 1 1 d . . .
Ni1 Ni 0.25154(4) 0.154391(14) 0.06758(3) 0.02428(11) Uani 1 1 d . . .
H47 H 0.961(5) 0.1700(17) 0.973(3) 0.074(15) Uiso 1 1 d . . .
 
 
_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
C47 Cl3' 1.575(18) . ?
C47 Cl5' 1.708(6) . ?
C47 Cl4 1.741(5) . ?
C47 Cl4' 1.747(7) . ?
C47 Cl5 1.754(6) . ?
C47 Cl3 1.795(6) . ?
C47 H47 1.03(5) . ?
C1 C2 1.430(4) . ?
C1 C5 1.434(4) . ?
C1 P1 1.812(3) . ?
C1 Fe1 2.054(3) . ?
C2 C3 1.414(4) . ?
C2 Fe1 2.067(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.420(5) . ?
C3 Fe1 2.067(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.426(4) . ?
C4 Fe1 2.054(3) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.040(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.428(4) . ?
C6 C7 1.439(4) . ?
C6 P3 1.799(3) . ?
C6 Fe1 2.053(3) . ?
C7 C8 1.428(4) . ?
C7 P2 1.803(3) . ?
C7 Fe1 2.045(3) . ?
C8 C9 1.426(4) . ?
C8 Fe1 2.045(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.421(4) . ?
C9 Fe1 2.041(3) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.048(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(4) . ?
C11 C16 1.396(4) . ?
C11 P1 1.834(3) . ?
C12 C13 1.364(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.386(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.378(5) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C18 1.376(4) . ?
C17 C22 1.390(4) . ?
C17 P1 1.841(3) . ?
C18 C19 1.397(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.377(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.377(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.388(5) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C28 1.386(5) . ?
C23 C24 1.391(5) . ?
C23 P2 1.816(3) . ?
C24 C25 1.380(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.378(5) . ?
C25 H25 0.9500 . ?
C26 C27 1.378(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.396(6) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C34 1.392(4) . ?
C29 C30 1.394(4) . ?
C29 P2 1.813(3) . ?
C30 C31 1.390(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.380(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.383(4) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 C40 1.388(4) . ?
C35 C36 1.393(4) . ?
C35 P3 1.817(3) . ?
C36 C37 1.390(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.376(5) . ?
C38 H38 0.9500 . ?
C39 C40 1.396(5) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 C46 1.384(5) . ?
C41 C42 1.396(5) . ?
C41 P3 1.815(3) . ?
C42 C43 1.393(5) . ?
C42 H42 0.9500 . ?
C43 C44 1.381(6) . ?
C43 H43 0.9500 . ?
C44 C45 1.375(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.391(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
P2 Ni1 2.1550(9) . ?
P3 Ni1 2.1626(9) . ?
Cl1 Ni1 2.2065(9) . ?
Cl2 Ni1 2.2042(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
Cl3' C47 Cl5' 118.5(17) . . ?
Cl3' C47 Cl4 91.0(19) . . ?
Cl5' C47 Cl4 128.5(4) . . ?
Cl3' C47 Cl4' 128.0(18) . . ?
Cl5' C47 Cl4' 96.9(5) . . ?
Cl3' C47 Cl5 122.1(10) . . ?
Cl4 C47 Cl5 102.7(6) . . ?
Cl4' C47 Cl5 75.3(6) . . ?
Cl5' C47 Cl3 101.8(4) . . ?
Cl4 C47 Cl3 108.3(3) . . ?
Cl4' C47 Cl3 143.5(4) . . ?
Cl5 C47 Cl3 110.9(4) . . ?
Cl3' C47 H47 115(3) . . ?
Cl5' C47 H47 90(3) . . ?
Cl4 C47 H47 116(3) . . ?
Cl4' C47 H47 101(3) . . ?
Cl5 C47 H47 108(3) . . ?
Cl3 C47 H47 110(3) . . ?
C2 C1 C5 106.9(3) . . ?
C2 C1 P1 120.5(2) . . ?
C5 C1 P1 132.6(2) . . ?
C2 C1 Fe1 70.18(16) . . ?
C5 C1 Fe1 68.97(16) . . ?
P1 C1 Fe1 127.00(15) . . ?
C3 C2 C1 108.7(3) . . ?
C3 C2 Fe1 70.02(17) . . ?
C1 C2 Fe1 69.21(16) . . ?
C3 C2 H2 125.7 . . ?
C1 C2 H2 125.7 . . ?
Fe1 C2 H2 126.7 . . ?
C2 C3 C4 108.3(3) . . ?
C2 C3 Fe1 69.98(17) . . ?
C4 C3 Fe1 69.36(17) . . ?
C2 C3 H3 125.8 . . ?
C4 C3 H3 125.8 . . ?
Fe1 C3 H3 126.4 . . ?
C3 C4 C5 107.8(3) . . ?
C3 C4 Fe1 70.34(18) . . ?
C5 C4 Fe1 69.07(17) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe1 C4 H4 126.1 . . ?
C4 C5 C1 108.3(3) . . ?
C4 C5 Fe1 70.16(17) . . ?
C1 C5 Fe1 70.03(16) . . ?
C4 C5 H5 125.9 . . ?
C1 C5 H5 125.9 . . ?
Fe1 C5 H5 125.5 . . ?
C10 C6 C7 107.6(3) . . ?
C10 C6 P3 135.2(2) . . ?
C7 C6 P3 117.1(2) . . ?
C10 C6 Fe1 69.46(16) . . ?
C7 C6 Fe1 69.15(15) . . ?
P3 C6 Fe1 128.11(15) . . ?
C8 C7 C6 108.3(2) . . ?
C8 C7 P2 135.1(2) . . ?
C6 C7 P2 116.6(2) . . ?
C8 C7 Fe1 69.59(16) . . ?
C6 C7 Fe1 69.74(15) . . ?
P2 C7 Fe1 127.51(15) . . ?
C7 C8 C9 107.3(3) . . ?
C7 C8 Fe1 69.56(16) . . ?
C9 C8 Fe1 69.39(16) . . ?
C7 C8 H8 126.4 . . ?
C9 C8 H8 126.4 . . ?
Fe1 C8 H8 126.2 . . ?
C10 C9 C8 109.0(3) . . ?
C10 C9 Fe1 69.96(17) . . ?
C8 C9 Fe1 69.75(16) . . ?
C10 C9 H9 125.5 . . ?
C8 C9 H9 125.5 . . ?
Fe1 C9 H9 126.4 . . ?
C9 C10 C6 107.8(3) . . ?
C9 C10 Fe1 69.37(16) . . ?
C6 C10 Fe1 69.80(16) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 126.3 . . ?
C12 C11 C16 118.4(3) . . ?
C12 C11 P1 124.1(2) . . ?
C16 C11 P1 117.5(2) . . ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 120.7(3) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 119.1(3) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C16 C15 C14 120.3(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C15 C16 C11 120.6(3) . . ?
C15 C16 H16 119.7 . . ?
C11 C16 H16 119.7 . . ?
C18 C17 C22 118.8(3) . . ?
C18 C17 P1 122.4(2) . . ?
C22 C17 P1 118.5(2) . . ?
C17 C18 C19 120.7(3) . . ?
C17 C18 H18 119.7 . . ?
C19 C18 H18 119.7 . . ?
C20 C19 C18 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 H19 120.0 . . ?
C21 C20 C19 119.8(3) . . ?
C21 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C20 C21 C22 120.1(3) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.6(3) . . ?
C21 C22 H22 119.7 . . ?
C17 C22 H22 119.7 . . ?
C28 C23 C24 119.4(3) . . ?
C28 C23 P2 120.7(3) . . ?
C24 C23 P2 119.9(2) . . ?
C25 C24 C23 120.4(3) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C26 C25 C24 120.2(4) . . ?
C26 C25 H25 119.9 . . ?
C24 C25 H25 119.9 . . ?
C25 C26 C27 120.0(4) . . ?
C25 C26 H26 120.0 . . ?
C27 C26 H26 120.0 . . ?
C26 C27 C28 120.2(4) . . ?
C26 C27 H27 119.9 . . ?
C28 C27 H27 119.9 . . ?
C23 C28 C27 119.8(4) . . ?
C23 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C34 C29 C30 119.6(3) . . ?
C34 C29 P2 121.0(2) . . ?
C30 C29 P2 119.2(2) . . ?
C31 C30 C29 120.4(3) . . ?
C31 C30 H30 119.8 . . ?
C29 C30 H30 119.8 . . ?
C32 C31 C30 119.4(3) . . ?
C32 C31 H31 120.3 . . ?
C30 C31 H31 120.3 . . ?
C31 C32 C33 120.6(3) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 H32 119.7 . . ?
C34 C33 C32 120.2(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 H33 119.9 . . ?
C33 C34 C29 119.8(3) . . ?
C33 C34 H34 120.1 . . ?
C29 C34 H34 120.1 . . ?
C40 C35 C36 119.0(3) . . ?
C40 C35 P3 120.3(2) . . ?
C36 C35 P3 120.7(2) . . ?
C37 C36 C35 120.6(3) . . ?
C37 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
C38 C37 C36 119.8(3) . . ?
C38 C37 H37 120.1 . . ?
C36 C37 H37 120.1 . . ?
C39 C38 C37 120.2(3) . . ?
C39 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C38 C39 C40 120.1(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 H39 119.9 . . ?
C35 C40 C39 120.2(3) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 H40 119.9 . . ?
C46 C41 C42 120.0(3) . . ?
C46 C41 P3 120.4(2) . . ?
C42 C41 P3 119.4(3) . . ?
C43 C42 C41 119.6(4) . . ?
C43 C42 H42 120.2 . . ?
C41 C42 H42 120.2 . . ?
C44 C43 C42 120.0(4) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C45 C44 C43 120.3(4) . . ?
C45 C44 H44 119.8 . . ?
C43 C44 H44 119.8 . . ?
C44 C45 C46 120.4(4) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 119.7(4) . . ?
C41 C46 H46 120.2 . . ?
C45 C46 H46 120.2 . . ?
C1 P1 C11 105.34(14) . . ?
C1 P1 C17 101.43(14) . . ?
C11 P1 C17 101.27(14) . . ?
C7 P2 C29 107.02(13) . . ?
C7 P2 C23 104.53(14) . . ?
C29 P2 C23 105.61(14) . . ?
C7 P2 Ni1 108.07(10) . . ?
C29 P2 Ni1 117.85(11) . . ?
C23 P2 Ni1 112.84(11) . . ?
C6 P3 C41 107.27(13) . . ?
C6 P3 C35 104.48(13) . . ?
C41 P3 C35 105.44(14) . . ?
C6 P3 Ni1 107.74(10) . . ?
C41 P3 Ni1 115.76(11) . . ?
C35 P3 Ni1 115.34(10) . . ?
C5 Fe1 C9 104.46(12) . . ?
C5 Fe1 C7 142.16(12) . . ?
C9 Fe1 C7 68.45(12) . . ?
C5 Fe1 C8 109.13(12) . . ?
C9 Fe1 C8 40.86(12) . . ?
C7 Fe1 C8 40.85(11) . . ?
C5 Fe1 C10 130.63(12) . . ?
C9 Fe1 C10 40.66(12) . . ?
C7 Fe1 C10 68.82(11) . . ?
C8 Fe1 C10 68.99(12) . . ?
C5 Fe1 C6 171.36(12) . . ?
C9 Fe1 C6 68.43(11) . . ?
C7 Fe1 C6 41.11(11) . . ?
C8 Fe1 C6 69.05(11) . . ?
C10 Fe1 C6 40.74(11) . . ?
C5 Fe1 C1 41.00(12) . . ?
C9 Fe1 C1 111.15(12) . . ?
C7 Fe1 C1 176.79(12) . . ?
C8 Fe1 C1 140.75(12) . . ?
C10 Fe1 C1 108.70(12) . . ?
C6 Fe1 C1 135.68(12) . . ?
C5 Fe1 C4 40.78(12) . . ?
C9 Fe1 C4 129.63(13) . . ?
C7 Fe1 C4 114.14(12) . . ?
C8 Fe1 C4 106.10(12) . . ?
C10 Fe1 C4 169.32(13) . . ?
C6 Fe1 C4 147.68(12) . . ?
C1 Fe1 C4 68.68(12) . . ?
C5 Fe1 C2 68.15(12) . . ?
C9 Fe1 C2 145.08(12) . . ?
C7 Fe1 C2 138.30(12) . . ?
C8 Fe1 C2 173.33(12) . . ?
C10 Fe1 C2 117.53(12) . . ?
C6 Fe1 C2 114.58(12) . . ?
C1 Fe1 C2 40.61(11) . . ?
C4 Fe1 C2 67.74(13) . . ?
C5 Fe1 C3 68.12(13) . . ?
C9 Fe1 C3 169.88(13) . . ?
C7 Fe1 C3 112.79(12) . . ?
C8 Fe1 C3 133.52(12) . . ?
C10 Fe1 C3 149.45(13) . . ?
C6 Fe1 C3 119.55(12) . . ?
C1 Fe1 C3 68.20(12) . . ?
C4 Fe1 C3 40.29(13) . . ?
C2 Fe1 C3 40.00(12) . . ?
P2 Ni1 P3 90.48(3) . . ?
P2 Ni1 Cl2 177.77(4) . . ?
P3 Ni1 Cl2 88.49(3) . . ?
P2 Ni1 Cl1 87.16(3) . . ?
P3 Ni1 Cl1 177.38(4) . . ?
Cl2 Ni1 Cl1 93.83(3) . . ?
 
_diffrn_measured_fraction_theta_max    0.996
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    1.735
_refine_diff_density_min   -0.762
_refine_diff_density_rms    0.082
