 
data_2005src1384
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C44 H36 Br4 Fe2 Ni P2'
_chemical_formula_sum
 'C44 H36 Br4 Fe2 Ni P2'
_chemical_formula_weight          1116.72
 
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'
 '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            Monoclinic
_symmetry_space_group_name_H-M    P2(1)
_symmetry_space_group_name_hall   P2yb
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z'
 
_cell_length_a                    12.3194(4)
_cell_length_b                    10.9269(3)
_cell_length_c                    15.3899(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  94.958(2)
_cell_angle_gamma                 90.00
_cell_volume                      2063.93(11)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     4869
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        blade
_exptl_crystal_colour             green
_exptl_crystal_size_max           0.30
_exptl_crystal_size_mid           0.04
_exptl_crystal_size_min           0.01
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.797
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1100
_exptl_absorpt_coefficient_mu     5.126
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.3085
_exptl_absorpt_correction_T_max   0.9505
_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             24552
_diffrn_reflns_av_R_equivalents   0.0500
_diffrn_reflns_av_sigmaI/netI     0.0724
_diffrn_reflns_limit_h_min        -15
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        14
_diffrn_reflns_limit_l_min        -19
_diffrn_reflns_limit_l_max        19
_diffrn_reflns_theta_min          3.25
_diffrn_reflns_theta_max          27.50
_reflns_number_total              9182
_reflns_number_gt                 7441
_reflns_threshold_expression      >2σ(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, 2008)'
_computing_molecular_graphics     ?
_computing_publication_material   'SHELXL-97 (Sheldrick, 2008)'
 
_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 > 2σ(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)+(0.0637P)²+6.2960P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_abs_structure_details
 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack    0.078(12)
_refine_ls_number_reflns          9182
_refine_ls_number_parameters      478
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0767
_refine_ls_R_factor_gt            0.0573
_refine_ls_wR_factor_ref          0.1436
_refine_ls_wR_factor_gt           0.1323
_refine_ls_goodness_of_fit_ref    1.027
_refine_ls_restrained_S_all       1.026
_refine_ls_shift/su_max           0.029
_refine_ls_shift/su_mean          0.001
 
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
C13 C 0.9776(8) 0.1065(14) 0.8486(7) 0.070(3) Uani 1 1 d . . .
H13 H 1.0206 0.0530 0.8170 0.085 Uiso 1 1 calc R . .
C14 C 1.0153(9) 0.1538(19) 0.9263(9) 0.103(6) Uani 1 1 d . . .
H14 H 1.0819 0.1235 0.9538 0.123 Uiso 1 1 calc R . .
C15 C 0.9581(11) 0.249(3) 0.9698(10) 0.157(11) Uani 1 1 d . . .
H15 H 0.9917 0.2898 1.0198 0.188 Uiso 1 1 calc R . .
C16 C 0.8525(9) 0.2802(19) 0.9363(8) 0.100(6) Uani 1 1 d . . .
H16 H 0.8110 0.3374 0.9660 0.120 Uiso 1 1 calc R . .
C18 C 0.6372(8) 0.0154(10) 0.7944(6) 0.050(3) Uani 1 1 d . . .
H18 H 0.6859 0.0055 0.8452 0.060 Uiso 1 1 calc R . .
C19 C 0.5908(9) -0.0901(10) 0.7522(6) 0.051(2) Uani 1 1 d . . .
H19 H 0.6073 -0.1700 0.7739 0.062 Uiso 1 1 calc R . .
C36 C 0.7639(17) 0.0781(13) 0.5132(10) 0.097(6) Uani 1 1 d . . .
H36 H 0.7547 -0.0012 0.4884 0.116 Uiso 1 1 calc R . .
C42 C 0.7356(10) 0.7360(11) 0.4212(8) 0.068(4) Uani 1 1 d . . .
H42 H 0.7232 0.7955 0.3765 0.082 Uiso 1 1 calc R . .
C43 C 0.6897(9) 0.7511(10) 0.4973(7) 0.056(3) Uani 1 1 d . . .
H43 H 0.6453 0.8207 0.5053 0.068 Uiso 1 1 calc R . .
C1 C 0.6024(6) 0.2782(8) 0.9188(5) 0.0345(17) Uani 1 1 d . . .
C2 C 0.5998(6) 0.3797(8) 0.9732(5) 0.0344(17) Uani 1 1 d . . .
H2 H 0.6292 0.4578 0.9618 0.041 Uiso 1 1 calc R . .
C3 C 0.5469(6) 0.3486(7) 1.0475(5) 0.0310(17) Uani 1 1 d . . .
H3 H 0.5357 0.4019 1.0947 0.037 Uiso 1 1 calc R . .
C4 C 0.5131(6) 0.2254(7) 1.0405(5) 0.0279(15) Uani 1 1 d . . .
H4 H 0.4752 0.1808 1.0814 0.034 Uiso 1 1 calc R . .
C5 C 0.5466(7) 0.1813(7) 0.9605(6) 0.0370(19) Uani 1 1 d . . .
H5 H 0.5344 0.1010 0.9380 0.044 Uiso 1 1 calc R . .
C6 C 0.3621(7) 0.3373(9) 0.8153(5) 0.0398(19) Uani 1 1 d . . .
H6 H 0.3900 0.3195 0.7611 0.048 Uiso 1 1 calc R . .
C7 C 0.3635(7) 0.4553(9) 0.8604(6) 0.043(2) Uani 1 1 d . . .
H7 H 0.3916 0.5298 0.8398 0.051 Uiso 1 1 calc R . .
C8 C 0.3161(7) 0.4395(8) 0.9396(6) 0.0390(19) Uani 1 1 d . . .
H8 H 0.3079 0.5009 0.9823 0.047 Uiso 1 1 calc R . .
C9 C 0.2824(6) 0.3150(9) 0.9446(5) 0.040(2) Uani 1 1 d . . .
H9 H 0.2471 0.2786 0.9907 0.048 Uiso 1 1 calc R . .
C10 C 0.3110(7) 0.2566(8) 0.8691(6) 0.0379(19) Uani 1 1 d . . .
C11 C 0.8090(7) 0.2270(10) 0.8600(6) 0.050(2) Uani 1 1 d . . .
C12 C 0.8723(7) 0.1404(11) 0.8169(6) 0.052(3) Uani 1 1 d . . .
H12 H 0.8415 0.1041 0.7643 0.063 Uiso 1 1 calc R . .
C17 C 0.6136(6) 0.1318(9) 0.7640(5) 0.0375(18) Uani 1 1 d . . .
C20 C 0.5199(7) -0.0719(8) 0.6772(6) 0.041(2) Uani 1 1 d . . .
H20 H 0.4854 -0.1405 0.6487 0.049 Uiso 1 1 calc R . .
C21 C 0.4998(7) 0.0408(8) 0.6449(6) 0.040(2) Uani 1 1 d . . .
H21 H 0.4528 0.0512 0.5932 0.048 Uiso 1 1 calc R . .
C22 C 0.5480(7) 0.1431(9) 0.6875(5) 0.040(2) Uani 1 1 d . . .
H22 H 0.5352 0.2221 0.6629 0.048 Uiso 1 1 calc R . .
C23 C 0.9362(5) 0.4712(7) 0.6805(5) 0.0275(15) Uani 1 1 d . . .
C24 C 1.0276(6) 0.4727(8) 0.6305(5) 0.0325(16) Uani 1 1 d . . .
H24 H 1.0255 0.4679 0.5687 0.039 Uiso 1 1 calc R . .
C25 C 1.1229(7) 0.4824(8) 0.6893(6) 0.0416(19) Uani 1 1 d . . .
H25 H 1.1955 0.4868 0.6731 0.050 Uiso 1 1 calc R . .
C26 C 1.0922(6) 0.4845(9) 0.7749(5) 0.0383(18) Uani 1 1 d . . .
H26 H 1.1403 0.4884 0.8265 0.046 Uiso 1 1 calc R . .
C27 C 0.9752(6) 0.4799(8) 0.7710(5) 0.0338(16) Uani 1 1 d . . .
H27 H 0.9319 0.4821 0.8192 0.041 Uiso 1 1 calc R . .
C28 C 0.9229(7) 0.7809(8) 0.6939(6) 0.042(2) Uani 1 1 d . . .
H28 H 0.8456 0.7810 0.6911 0.050 Uiso 1 1 calc R . .
C29 C 0.9864(7) 0.7757(8) 0.6217(6) 0.041(2) Uani 1 1 d . . .
H29 H 0.9588 0.7734 0.5622 0.049 Uiso 1 1 calc R . .
C30 C 1.0950(7) 0.7746(8) 0.6520(6) 0.041(2) Uani 1 1 d . . .
H30 H 1.1545 0.7713 0.6167 0.049 Uiso 1 1 calc R . .
C31 C 1.1033(8) 0.7789(9) 0.7434(7) 0.049(2) Uani 1 1 d . . .
C32 C 0.9940(7) 0.7860(8) 0.7706(5) 0.041(2) Uani 1 1 d . . .
H32 H 0.9740 0.7927 0.8287 0.049 Uiso 1 1 calc R . .
C33 C 0.7902(7) 0.3078(7) 0.5879(5) 0.0376(19) Uani 1 1 d . . .
C34 C 0.8697(9) 0.2213(7) 0.6046(6) 0.049(3) Uani 1 1 d . . .
H34 H 0.9334 0.2400 0.6415 0.059 Uiso 1 1 calc R . .
C35 C 0.8562(15) 0.1041(11) 0.5666(9) 0.091(5) Uani 1 1 d . . .
H35 H 0.9108 0.0434 0.5780 0.109 Uiso 1 1 calc R . .
C37 C 0.6858(14) 0.1640(16) 0.4956(9) 0.092(6) Uani 1 1 d . . .
H37 H 0.6231 0.1439 0.4580 0.110 Uiso 1 1 calc R . .
C38 C 0.6952(9) 0.2792(11) 0.5307(7) 0.059(3) Uani 1 1 d . . .
H38 H 0.6401 0.3387 0.5175 0.071 Uiso 1 1 calc R . .
C39 C 0.7713(7) 0.5658(8) 0.5514(5) 0.0355(18) Uani 1 1 d . . .
C40 C 0.8169(8) 0.5486(9) 0.4739(6) 0.044(2) Uani 1 1 d . . .
H40 H 0.8596 0.4777 0.4660 0.053 Uiso 1 1 calc R . .
C41 C 0.8014(10) 0.6333(13) 0.4072(6) 0.067(3) Uani 1 1 d . . .
H41 H 0.8339 0.6228 0.3539 0.080 Uiso 1 1 calc R . .
C44 C 0.7066(7) 0.6671(8) 0.5627(7) 0.044(2) Uani 1 1 d . . .
H44 H 0.6740 0.6781 0.6159 0.053 Uiso 1 1 calc R . .
P1 P 0.67107(18) 0.2701(3) 0.81841(15) 0.0452(6) Uani 1 1 d . . .
P2 P 0.79511(16) 0.45539(18) 0.64132(12) 0.0303(4) Uani 1 1 d . . .
Fe1 Fe 0.44588(9) 0.32333(11) 0.93517(7) 0.0313(3) Uani 1 1 d . . .
Fe2 Fe 1.02198(8) 0.62910(10) 0.70291(7) 0.0282(2) Uani 1 1 d . . .
Ni1 Ni 0.66643(8) 0.46710(10) 0.74274(6) 0.0330(2) Uani 1 1 d . . .
Br1 Br 0.73428(6) 0.61444(7) 0.84536(5) 0.03555(19) Uani 1 1 d . . .
Br2 Br 0.50304(7) 0.48391(8) 0.65181(6) 0.0422(2) Uani 1 1 d . . .
Br3 Br 0.28444(7) 0.09098(8) 0.83955(6) 0.0468(2) Uani 1 1 d . . .
Br4 Br 1.23169(10) 0.78481(12) 0.81904(9) 0.0751(4) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C13 C14 1.348(17) . ?
C13 C12 1.396(15) . ?
C14 C15 1.45(2) . ?
C15 C16 1.399(18) . ?
C16 C11 1.377(15) . ?
C18 C17 1.377(15) . ?
C18 C19 1.420(15) . ?
C19 C20 1.400(13) . ?
C36 C37 1.35(2) . ?
C36 C35 1.37(2) . ?
C42 C43 1.354(18) . ?
C42 C41 1.412(19) . ?
C43 C44 1.365(14) . ?
C1 C2 1.391(12) . ?
C1 C5 1.443(12) . ?
C1 P1 1.827(8) . ?
C1 Fe1 2.027(8) . ?
C2 C3 1.407(11) . ?
C2 Fe1 2.031(8) . ?
C3 C4 1.411(11) . ?
C3 Fe1 2.060(8) . ?
C4 C5 1.416(11) . ?
C4 Fe1 2.056(8) . ?
C5 Fe1 2.005(8) . ?
C6 C10 1.397(12) . ?
C6 C7 1.463(14) . ?
C6 Fe1 2.040(8) . ?
C7 C8 1.407(12) . ?
C7 Fe1 2.057(9) . ?
C8 C9 1.426(13) . ?
C8 Fe1 2.048(9) . ?
C9 C10 1.397(12) . ?
C9 Fe1 2.034(8) . ?
C10 Br3 1.888(9) . ?
C10 Fe1 2.009(8) . ?
C11 C12 1.426(14) . ?
C11 P1 1.825(10) . ?
C17 C22 1.374(12) . ?
C17 P1 1.840(9) . ?
C20 C21 1.344(13) . ?
C21 C22 1.402(12) . ?
C23 C24 1.418(10) . ?
C23 C27 1.437(10) . ?
C23 P2 1.798(7) . ?
C23 Fe2 2.037(7) . ?
C24 C25 1.423(11) . ?
C24 Fe2 2.045(8) . ?
C25 C26 1.402(12) . ?
C25 Fe2 2.050(9) . ?
C26 C27 1.439(11) . ?
C26 Fe2 2.075(8) . ?
C27 Fe2 2.048(8) . ?
C28 C32 1.409(12) . ?
C28 C29 1.414(13) . ?
C28 Fe2 2.057(9) . ?
C29 C30 1.378(12) . ?
C29 Fe2 2.056(9) . ?
C30 C31 1.403(13) . ?
C30 Fe2 2.018(9) . ?
C31 C32 1.446(13) . ?
C31 Br4 1.882(9) . ?
C31 Fe2 1.991(8) . ?
C32 Fe2 2.051(8) . ?
C33 C34 1.370(14) . ?
C33 C38 1.436(14) . ?
C33 P2 1.808(8) . ?
C34 C35 1.412(14) . ?
C37 C38 1.371(18) . ?
C39 C40 1.375(13) . ?
C39 C44 1.384(13) . ?
C39 P2 1.840(9) . ?
C40 C41 1.383(15) . ?
P1 Ni1 2.445(3) . ?
P2 Ni1 2.322(2) . ?
Ni1 Br2 2.3572(12) . ?
Ni1 Br1 2.3573(13) . ?
 
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
C14 C13 C12 116.5(12) . . ?
C13 C14 C15 122.7(12) . . ?
C16 C15 C14 118.4(14) . . ?
C11 C16 C15 119.6(14) . . ?
C17 C18 C19 122.0(9) . . ?
C20 C19 C18 117.3(9) . . ?
C37 C36 C35 120.8(11) . . ?
C43 C42 C41 121.2(10) . . ?
C42 C43 C44 120.5(11) . . ?
C2 C1 C5 106.3(7) . . ?
C2 C1 P1 125.7(6) . . ?
C5 C1 P1 127.9(6) . . ?
C2 C1 Fe1 70.1(5) . . ?
C5 C1 Fe1 68.2(4) . . ?
P1 C1 Fe1 129.2(4) . . ?
C1 C2 C3 109.5(7) . . ?
C1 C2 Fe1 69.8(5) . . ?
C3 C2 Fe1 71.0(5) . . ?
C2 C3 C4 108.8(7) . . ?
C2 C3 Fe1 68.8(4) . . ?
C4 C3 Fe1 69.8(5) . . ?
C3 C4 C5 106.5(7) . . ?
C3 C4 Fe1 70.1(4) . . ?
C5 C4 Fe1 67.7(4) . . ?
C4 C5 C1 108.8(7) . . ?
C4 C5 Fe1 71.5(5) . . ?
C1 C5 Fe1 69.9(5) . . ?
C10 C6 C7 105.2(8) . . ?
C10 C6 Fe1 68.6(5) . . ?
C7 C6 Fe1 69.7(5) . . ?
C8 C7 C6 108.3(8) . . ?
C8 C7 Fe1 69.6(5) . . ?
C6 C7 Fe1 68.4(5) . . ?
C7 C8 C9 107.9(8) . . ?
C7 C8 Fe1 70.3(5) . . ?
C9 C8 Fe1 69.0(5) . . ?
C10 C9 C8 107.2(8) . . ?
C10 C9 Fe1 68.8(5) . . ?
C8 C9 Fe1 70.1(5) . . ?
C6 C10 C9 111.3(8) . . ?
C6 C10 Br3 122.7(7) . . ?
C9 C10 Br3 126.0(7) . . ?
C6 C10 Fe1 71.0(5) . . ?
C9 C10 Fe1 70.8(5) . . ?
Br3 C10 Fe1 126.1(5) . . ?
C16 C11 C12 119.3(10) . . ?
C16 C11 P1 118.1(9) . . ?
C12 C11 P1 122.6(7) . . ?
C13 C12 C11 122.9(9) . . ?
C22 C17 C18 117.8(9) . . ?
C22 C17 P1 119.4(7) . . ?
C18 C17 P1 122.8(7) . . ?
C21 C20 C19 121.2(9) . . ?
C20 C21 C22 120.0(8) . . ?
C17 C22 C21 121.5(9) . . ?
C24 C23 C27 108.1(6) . . ?
C24 C23 P2 127.5(6) . . ?
C27 C23 P2 124.3(6) . . ?
C24 C23 Fe2 70.0(5) . . ?
C27 C23 Fe2 69.8(4) . . ?
P2 C23 Fe2 127.6(4) . . ?
C23 C24 C25 107.8(7) . . ?
C23 C24 Fe2 69.4(4) . . ?
C25 C24 Fe2 69.9(5) . . ?
C26 C25 C24 108.9(7) . . ?
C26 C25 Fe2 71.1(5) . . ?
C24 C25 Fe2 69.5(5) . . ?
C25 C26 C27 108.1(7) . . ?
C25 C26 Fe2 69.2(5) . . ?
C27 C26 Fe2 68.6(5) . . ?
C23 C27 C26 107.0(7) . . ?
C23 C27 Fe2 69.0(4) . . ?
C26 C27 Fe2 70.6(5) . . ?
C32 C28 C29 108.3(8) . . ?
C32 C28 Fe2 69.7(5) . . ?
C29 C28 Fe2 69.8(5) . . ?
C30 C29 C28 108.7(8) . . ?
C30 C29 Fe2 68.7(5) . . ?
C28 C29 Fe2 69.9(5) . . ?
C29 C30 C31 108.9(8) . . ?
C29 C30 Fe2 71.7(5) . . ?
C31 C30 Fe2 68.5(5) . . ?
C30 C31 C32 107.7(8) . . ?
C30 C31 Br4 127.3(8) . . ?
C32 C31 Br4 125.0(7) . . ?
C30 C31 Fe2 70.5(5) . . ?
C32 C31 Fe2 71.3(5) . . ?
Br4 C31 Fe2 126.5(5) . . ?
C28 C32 C31 106.4(7) . . ?
C28 C32 Fe2 70.2(5) . . ?
C31 C32 Fe2 66.8(5) . . ?
C34 C33 C38 119.8(8) . . ?
C34 C33 P2 122.3(7) . . ?
C38 C33 P2 117.8(8) . . ?
C33 C34 C35 119.4(12) . . ?
C36 C35 C34 119.9(14) . . ?
C36 C37 C38 121.5(14) . . ?
C37 C38 C33 118.6(14) . . ?
C40 C39 C44 120.1(9) . . ?
C40 C39 P2 120.8(7) . . ?
C44 C39 P2 119.1(7) . . ?
C39 C40 C41 120.8(10) . . ?
C40 C41 C42 117.6(10) . . ?
C43 C44 C39 119.9(10) . . ?
C11 P1 C1 101.6(4) . . ?
C11 P1 C17 104.9(4) . . ?
C1 P1 C17 103.7(4) . . ?
C11 P1 Ni1 112.2(4) . . ?
C1 P1 Ni1 111.5(3) . . ?
C17 P1 Ni1 120.9(3) . . ?
C23 P2 C33 103.4(4) . . ?
C23 P2 C39 106.0(4) . . ?
C33 P2 C39 104.2(4) . . ?
C23 P2 Ni1 117.7(3) . . ?
C33 P2 Ni1 110.9(3) . . ?
C39 P2 Ni1 113.3(3) . . ?
C5 Fe1 C10 106.8(4) . . ?
C5 Fe1 C1 41.9(3) . . ?
C10 Fe1 C1 127.1(3) . . ?
C5 Fe1 C2 68.4(3) . . ?
C10 Fe1 C2 165.2(3) . . ?
C1 Fe1 C2 40.1(3) . . ?
C5 Fe1 C9 123.5(4) . . ?
C10 Fe1 C9 40.4(4) . . ?
C1 Fe1 C9 163.1(4) . . ?
C2 Fe1 C9 154.0(3) . . ?
C5 Fe1 C6 119.4(4) . . ?
C10 Fe1 C6 40.4(3) . . ?
C1 Fe1 C6 108.6(3) . . ?
C2 Fe1 C6 128.6(3) . . ?
C9 Fe1 C6 69.0(3) . . ?
C5 Fe1 C8 161.0(3) . . ?
C10 Fe1 C8 68.1(4) . . ?
C1 Fe1 C8 155.4(3) . . ?
C2 Fe1 C8 121.0(4) . . ?
C9 Fe1 C8 40.9(4) . . ?
C6 Fe1 C8 69.4(4) . . ?
C5 Fe1 C4 40.8(3) . . ?
C10 Fe1 C4 118.0(3) . . ?
C1 Fe1 C4 69.4(3) . . ?
C2 Fe1 C4 68.2(3) . . ?
C9 Fe1 C4 104.7(3) . . ?
C6 Fe1 C4 152.8(3) . . ?
C8 Fe1 C4 124.0(3) . . ?
C5 Fe1 C7 156.8(4) . . ?
C10 Fe1 C7 68.0(4) . . ?
C1 Fe1 C7 122.0(3) . . ?
C2 Fe1 C7 110.6(4) . . ?
C9 Fe1 C7 68.1(4) . . ?
C6 Fe1 C7 41.9(4) . . ?
C8 Fe1 C7 40.1(3) . . ?
C4 Fe1 C7 162.1(3) . . ?
C5 Fe1 C3 67.7(3) . . ?
C10 Fe1 C3 152.5(3) . . ?
C1 Fe1 C3 67.9(3) . . ?
C2 Fe1 C3 40.2(3) . . ?
C9 Fe1 C3 118.4(3) . . ?
C6 Fe1 C3 166.1(3) . . ?
C8 Fe1 C3 107.8(3) . . ?
C4 Fe1 C3 40.1(3) . . ?
C7 Fe1 C3 127.5(3) . . ?
C31 Fe2 C30 41.0(4) . . ?
C31 Fe2 C23 171.5(4) . . ?
C30 Fe2 C23 147.5(3) . . ?
C31 Fe2 C24 144.9(4) . . ?
C30 Fe2 C24 114.2(3) . . ?
C23 Fe2 C24 40.7(3) . . ?
C31 Fe2 C27 130.6(4) . . ?
C30 Fe2 C27 168.7(3) . . ?
C23 Fe2 C27 41.2(3) . . ?
C24 Fe2 C27 68.8(3) . . ?
C31 Fe2 C25 112.5(4) . . ?
C30 Fe2 C25 106.4(3) . . ?
C23 Fe2 C25 68.3(3) . . ?
C24 Fe2 C25 40.7(3) . . ?
C27 Fe2 C25 68.3(3) . . ?
C31 Fe2 C32 41.9(4) . . ?
C30 Fe2 C32 68.8(4) . . ?
C23 Fe2 C32 133.3(3) . . ?
C24 Fe2 C32 172.2(3) . . ?
C27 Fe2 C32 109.8(3) . . ?
C25 Fe2 C32 146.7(4) . . ?
C31 Fe2 C29 67.9(4) . . ?
C30 Fe2 C29 39.5(3) . . ?
C23 Fe2 C29 118.5(3) . . ?
C24 Fe2 C29 109.6(3) . . ?
C27 Fe2 C29 151.3(3) . . ?
C25 Fe2 C29 130.3(4) . . ?
C32 Fe2 C29 67.7(3) . . ?
C31 Fe2 C28 68.7(4) . . ?
C30 Fe2 C28 67.7(4) . . ?
C23 Fe2 C28 112.1(3) . . ?
C24 Fe2 C28 133.2(3) . . ?
C27 Fe2 C28 119.0(3) . . ?
C25 Fe2 C28 170.1(4) . . ?
C32 Fe2 C28 40.1(3) . . ?
C29 Fe2 C28 40.2(4) . . ?
C31 Fe2 C26 106.5(4) . . ?
C30 Fe2 C26 128.9(3) . . ?
C23 Fe2 C26 68.4(3) . . ?
C24 Fe2 C26 67.8(3) . . ?
C27 Fe2 C26 40.8(3) . . ?
C25 Fe2 C26 39.7(3) . . ?
C32 Fe2 C26 116.5(4) . . ?
C29 Fe2 C26 167.2(3) . . ?
C28 Fe2 C26 150.2(4) . . ?
P2 Ni1 Br2 101.70(6) . . ?
P2 Ni1 Br1 105.36(6) . . ?
Br2 Ni1 Br1 125.43(5) . . ?
P2 Ni1 P1 106.40(8) . . ?
Br2 Ni1 P1 109.57(7) . . ?
Br1 Ni1 P1 106.84(7) . . ?
 
_diffrn_measured_fraction_theta_max    0.996
_diffrn_reflns_theta_full              27.50
_diffrn_measured_fraction_theta_full   0.996
_refine_diff_density_max    2.305
_refine_diff_density_min   -1.155
_refine_diff_density_rms    0.140
