data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. I. Butler
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C22 H34 Br2 Fe P2'
_chemical_formula_sum
 'C22 H34 Br2 Fe P2'
_chemical_formula_weight          576.10
 
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'
 '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)/c
_symmetry_space_group_name_hall    '-P 2ybc'
 
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                    8.877(1)
_cell_length_b                    17.679(3)
_cell_length_c                    15.711(3)
_cell_angle_alpha                 90.000
_cell_angle_beta                  103.859(6)
_cell_angle_gamma                 90.000
_cell_volume                      2393.8(7)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     5603
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Block
_exptl_crystal_colour             Yellow
_exptl_crystal_size_max           0.32
_exptl_crystal_size_mid           0.18
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.598
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1168
_exptl_absorpt_coefficient_mu     4.108
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.3531
_exptl_absorpt_correction_T_max   0.7346
_exptl_absorpt_process_details    'SORTAV Blessing (1997)'
_exptl_special_details
;
 PLEASE NOTE cell_measurement_ fields are not relevant to area detector data,
 the entire data set is used to refine the cell, which is indexed from all
 observed reflections in a 10 degree phi range.
;
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a 
_diffrn_radiation_source          'Nonius FR591 rotating anode'
_diffrn_radiation_monochromator   graphite 
_diffrn_measurement_device_type   'Nonius KappaCCD Area Detector'
_diffrn_measurement_method        'φ and ω scans to fill Ewald Sphere'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             31278
_diffrn_reflns_av_R_equivalents   0.0997
_diffrn_reflns_av_sigmaI/netI     0.0521
_diffrn_reflns_limit_h_min        -11
_diffrn_reflns_limit_h_max        11
_diffrn_reflns_limit_k_min        -22
_diffrn_reflns_limit_k_max        22
_diffrn_reflns_limit_l_min        -20
_diffrn_reflns_limit_l_max        20
_diffrn_reflns_theta_min          3.11
_diffrn_reflns_theta_max          27.48
_reflns_number_total              5485
_reflns_number_gt                 4676
_reflns_threshold_expression      >2sigma(I)
 
_computing_data_collection
' DENZO (Otwinowski and Minor, 1997)'
_computing_cell_refinement        
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction         
' DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'PLATON (Spek, 1990)'
_computing_publication_material   ? 
 
_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)+(0.0265P)²+2.0470P] 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      SHELXL
_refine_ls_extinction_coef        0.0014(3)
_refine_ls_extinction_expression
 'Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^'
_refine_ls_number_reflns          5485
_refine_ls_number_parameters      253
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0448
_refine_ls_R_factor_gt            0.0346
_refine_ls_wR_factor_ref          0.0847
_refine_ls_wR_factor_gt           0.0801
_refine_ls_goodness_of_fit_ref    1.075
_refine_ls_restrained_S_all       1.075
_refine_ls_shift/su_max           0.000
_refine_ls_shift/su_mean          0.000
 
loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
C1 C -0.0737(3) 0.14440(15) 0.36121(18) 0.0188(6) Uani 1 1 d . . .
C2 C 0.0391(3) 0.09725(15) 0.33353(17) 0.0173(5) Uani 1 1 d . . .
C3 C 0.1289(3) 0.14899(15) 0.29533(18) 0.0193(6) Uani 1 1 d . . .
H3 H 0.2143 0.1353 0.2719 0.023 Uiso 1 1 calc R . .
C4 C 0.0711(3) 0.22369(16) 0.29786(18) 0.0218(6) Uani 1 1 d . . .
H4 H 0.1101 0.2678 0.2760 0.026 Uiso 1 1 calc R . .
C5 C -0.0548(3) 0.22096(15) 0.33871(19) 0.0216(6) Uani 1 1 d . . .
H5 H -0.1155 0.2627 0.3491 0.026 Uiso 1 1 calc R . .
C6 C 0.1627(3) 0.24594(15) 0.53022(18) 0.0188(5) Uani 1 1 d . . .
C7 C 0.3023(3) 0.25363(15) 0.50008(18) 0.0177(5) Uani 1 1 d . . .
C8 C 0.3630(3) 0.17803(15) 0.50242(18) 0.0192(6) Uani 1 1 d . . .
H8 H 0.4547 0.1639 0.4853 0.023 Uiso 1 1 calc R . .
C9 C 0.2642(3) 0.12759(16) 0.53448(19) 0.0231(6) Uani 1 1 d . . .
H9 H 0.2790 0.0746 0.5423 0.028 Uiso 1 1 calc R . .
C10 C 0.1405(3) 0.16983(16) 0.55266(19) 0.0226(6) Uani 1 1 d . . .
H10 H 0.0581 0.1508 0.5756 0.027 Uiso 1 1 calc R . .
C11 C 0.2382(3) -0.02755(15) 0.31731(19) 0.0217(6) Uani 1 1 d . . .
H11 H 0.2415 -0.0039 0.2600 0.026 Uiso 1 1 calc R . .
C12 C 0.3761(3) 0.00098(17) 0.3881(2) 0.0283(7) Uani 1 1 d . . .
H12A H 0.3710 -0.0202 0.4450 0.042 Uiso 1 1 calc R . .
H12B H 0.3727 0.0563 0.3908 0.042 Uiso 1 1 calc R . .
H12C H 0.4730 -0.0149 0.3739 0.042 Uiso 1 1 calc R . .
C13 C 0.2513(4) -0.11385(16) 0.3097(2) 0.0318(7) Uani 1 1 d . . .
H13A H 0.3545 -0.1269 0.3019 0.048 Uiso 1 1 calc R . .
H13B H 0.1720 -0.1319 0.2592 0.048 Uiso 1 1 calc R . .
H13C H 0.2358 -0.1378 0.3633 0.048 Uiso 1 1 calc R . .
C14 C -0.0862(3) -0.03223(16) 0.23484(19) 0.0229(6) Uani 1 1 d . . .
H14 H -0.0740 -0.0879 0.2278 0.027 Uiso 1 1 calc R . .
C15 C -0.0571(4) 0.0046(2) 0.1526(2) 0.0357(8) Uani 1 1 d . . .
H15A H -0.1332 -0.0141 0.1011 0.054 Uiso 1 1 calc R . .
H15B H 0.0478 -0.0079 0.1473 0.054 Uiso 1 1 calc R . .
H15C H -0.0671 0.0596 0.1567 0.054 Uiso 1 1 calc R . .
C16 C -0.2544(3) -0.01951(19) 0.2392(2) 0.0308(7) Uani 1 1 d . . .
H16A H -0.2728 0.0347 0.2447 0.046 Uiso 1 1 calc R . .
H16B H -0.2742 -0.0462 0.2901 0.046 Uiso 1 1 calc R . .
H16C H -0.3242 -0.0389 0.1856 0.046 Uiso 1 1 calc R . .
C17 C 0.5028(3) 0.36954(16) 0.58634(19) 0.0214(6) Uani 1 1 d . . .
H17 H 0.5607 0.4166 0.5788 0.026 Uiso 1 1 calc R . .
C18 C 0.6247(4) 0.31116(17) 0.6297(2) 0.0267(7) Uani 1 1 d . . .
H18A H 0.6791 0.3292 0.6879 0.040 Uiso 1 1 calc R . .
H18B H 0.6994 0.3040 0.5934 0.040 Uiso 1 1 calc R . .
H18C H 0.5735 0.2629 0.6353 0.040 Uiso 1 1 calc R . .
C19 C 0.3994(4) 0.38963(18) 0.6473(2) 0.0301(7) Uani 1 1 d . . .
H19A H 0.3450 0.3442 0.6596 0.045 Uiso 1 1 calc R . .
H19B H 0.3234 0.4277 0.6194 0.045 Uiso 1 1 calc R . .
H19C H 0.4631 0.4099 0.7023 0.045 Uiso 1 1 calc R . .
C20 C 0.5382(3) 0.31395(15) 0.42010(19) 0.0205(6) Uani 1 1 d . . .
H20 H 0.6042 0.2746 0.4569 0.025 Uiso 1 1 calc R . .
C21 C 0.6389(3) 0.38324(16) 0.4134(2) 0.0244(6) Uani 1 1 d . . .
H21A H 0.7173 0.3695 0.3816 0.037 Uiso 1 1 calc R . .
H21B H 0.6903 0.4007 0.4724 0.037 Uiso 1 1 calc R . .
H21C H 0.5733 0.4238 0.3819 0.037 Uiso 1 1 calc R . .
C22 C 0.4698(3) 0.28117(17) 0.3286(2) 0.0262(6) Uani 1 1 d . . .
H22A H 0.4021 0.3188 0.2927 0.039 Uiso 1 1 calc R . .
H22B H 0.4096 0.2357 0.3338 0.039 Uiso 1 1 calc R . .
H22C H 0.5542 0.2681 0.3009 0.039 Uiso 1 1 calc R . .
P1 P 0.04867(8) -0.00568(4) 0.34221(5) 0.01781(16) Uani 1 1 d . . .
P2 P 0.38291(8) 0.34361(4) 0.47461(5) 0.01763(16) Uani 1 1 d . . .
Fe1 Fe 0.13999(4) 0.18048(2) 0.42340(3) 0.01624(10) Uani 1 1 d . . .
Br1 Br -0.23049(3) 0.111822(17) 0.41578(2) 0.02615(10) Uani 1 1 d . . .
Br2 Br 0.02527(3) 0.325008(17) 0.54165(2) 0.02937(10) Uani 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
C1 C5 1.419(4) . ?
C1 C2 1.447(4) . ?
C1 Br1 1.891(3) . ?
C1 Fe1 2.018(3) . ?
C2 C3 1.436(4) . ?
C2 P1 1.825(3) . ?
C2 Fe1 2.087(3) . ?
C3 C4 1.421(4) . ?
C3 Fe1 2.067(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(4) . ?
C4 Fe1 2.066(3) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.042(3) . ?
C5 H5 0.9500 . ?
C6 C10 1.417(4) . ?
C6 C7 1.435(4) . ?
C6 Br2 1.892(3) . ?
C6 Fe1 2.009(3) . ?
C7 C8 1.438(4) . ?
C7 P2 1.827(3) . ?
C7 Fe1 2.090(3) . ?
C8 C9 1.425(4) . ?
C8 Fe1 2.070(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.413(4) . ?
C9 Fe1 2.053(3) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.039(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.529(4) . ?
C11 C13 1.537(4) . ?
C11 P1 1.857(3) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.523(4) . ?
C14 C16 1.528(4) . ?
C14 P1 1.879(3) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.520(4) . ?
C17 C18 1.532(4) . ?
C17 P2 1.879(3) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C22 1.534(4) . ?
C20 C21 1.535(4) . ?
C20 P2 1.864(3) . ?
C20 H20 1.0000 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
 
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
C5 C1 C2 110.1(2) . . ?
C5 C1 Br1 123.1(2) . . ?
C2 C1 Br1 126.7(2) . . ?
C5 C1 Fe1 70.49(15) . . ?
C2 C1 Fe1 71.95(15) . . ?
Br1 C1 Fe1 125.83(14) . . ?
C3 C2 C1 104.6(2) . . ?
C3 C2 P1 130.2(2) . . ?
C1 C2 P1 125.1(2) . . ?
C3 C2 Fe1 69.04(15) . . ?
C1 C2 Fe1 66.81(15) . . ?
P1 C2 Fe1 130.36(14) . . ?
C4 C3 C2 109.9(2) . . ?
C4 C3 Fe1 69.86(16) . . ?
C2 C3 Fe1 70.52(15) . . ?
C4 C3 H3 125.1 . . ?
C2 C3 H3 125.1 . . ?
Fe1 C3 H3 126.1 . . ?
C5 C4 C3 108.1(2) . . ?
C5 C4 Fe1 68.92(16) . . ?
C3 C4 Fe1 69.93(15) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 126.8 . . ?
C4 C5 C1 107.3(2) . . ?
C4 C5 Fe1 70.74(16) . . ?
C1 C5 Fe1 68.61(15) . . ?
C4 C5 H5 126.3 . . ?
C1 C5 H5 126.3 . . ?
Fe1 C5 H5 125.9 . . ?
C10 C6 C7 110.8(2) . . ?
C10 C6 Br2 123.1(2) . . ?
C7 C6 Br2 126.1(2) . . ?
C10 C6 Fe1 70.65(16) . . ?
C7 C6 Fe1 72.59(15) . . ?
Br2 C6 Fe1 124.54(15) . . ?
C6 C7 C8 104.6(2) . . ?
C6 C7 P2 124.7(2) . . ?
C8 C7 P2 130.6(2) . . ?
C6 C7 Fe1 66.49(15) . . ?
C8 C7 Fe1 69.03(15) . . ?
P2 C7 Fe1 131.64(15) . . ?
C9 C8 C7 109.4(2) . . ?
C9 C8 Fe1 69.14(16) . . ?
C7 C8 Fe1 70.53(15) . . ?
C9 C8 H8 125.3 . . ?
C7 C8 H8 125.3 . . ?
Fe1 C8 H8 126.6 . . ?
C10 C9 C8 108.4(2) . . ?
C10 C9 Fe1 69.26(16) . . ?
C8 C9 Fe1 70.43(16) . . ?
C10 C9 H9 125.8 . . ?
C8 C9 H9 125.8 . . ?
Fe1 C9 H9 126.1 . . ?
C9 C10 C6 106.9(2) . . ?
C9 C10 Fe1 70.34(17) . . ?
C6 C10 Fe1 68.37(16) . . ?
C9 C10 H10 126.6 . . ?
C6 C10 H10 126.6 . . ?
Fe1 C10 H10 126.3 . . ?
C12 C11 C13 108.8(2) . . ?
C12 C11 P1 112.7(2) . . ?
C13 C11 P1 108.2(2) . . ?
C12 C11 H11 109.0 . . ?
C13 C11 H11 109.0 . . ?
P1 C11 H11 109.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 C16 109.9(3) . . ?
C15 C14 P1 117.0(2) . . ?
C16 C14 P1 110.0(2) . . ?
C15 C14 H14 106.4 . . ?
C16 C14 H14 106.4 . . ?
P1 C14 H14 106.4 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 110.3(2) . . ?
C19 C17 P2 110.7(2) . . ?
C18 C17 P2 115.6(2) . . ?
C19 C17 H17 106.6 . . ?
C18 C17 H17 106.6 . . ?
P2 C17 H17 106.6 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C20 C21 110.1(2) . . ?
C22 C20 P2 111.54(19) . . ?
C21 C20 P2 108.30(19) . . ?
C22 C20 H20 109.0 . . ?
C21 C20 H20 109.0 . . ?
P2 C20 H20 109.0 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C2 P1 C11 102.72(12) . . ?
C2 P1 C14 100.00(12) . . ?
C11 P1 C14 99.98(13) . . ?
C7 P2 C20 103.13(12) . . ?
C7 P2 C17 99.89(12) . . ?
C20 P2 C17 100.49(13) . . ?
C6 Fe1 C1 118.79(11) . . ?
C6 Fe1 C10 40.97(11) . . ?
C1 Fe1 C10 103.34(11) . . ?
C6 Fe1 C5 104.03(11) . . ?
C1 Fe1 C5 40.91(11) . . ?
C10 Fe1 C5 118.73(12) . . ?
C6 Fe1 C9 68.04(11) . . ?
C1 Fe1 C9 121.26(11) . . ?
C10 Fe1 C9 40.40(12) . . ?
C5 Fe1 C9 155.79(12) . . ?
C6 Fe1 C4 122.15(11) . . ?
C1 Fe1 C4 68.01(11) . . ?
C10 Fe1 C4 156.14(12) . . ?
C5 Fe1 C4 40.34(11) . . ?
C9 Fe1 C4 162.89(12) . . ?
C6 Fe1 C3 160.10(11) . . ?
C1 Fe1 C3 67.88(11) . . ?
C10 Fe1 C3 158.91(11) . . ?
C5 Fe1 C3 67.97(11) . . ?
C9 Fe1 C3 126.54(11) . . ?
C4 Fe1 C3 40.21(11) . . ?
C6 Fe1 C8 67.70(11) . . ?
C1 Fe1 C8 159.53(11) . . ?
C10 Fe1 C8 68.11(12) . . ?
C5 Fe1 C8 159.56(11) . . ?
C9 Fe1 C8 40.43(11) . . ?
C4 Fe1 C8 127.02(11) . . ?
C3 Fe1 C8 113.19(11) . . ?
C6 Fe1 C2 155.85(11) . . ?
C1 Fe1 C2 41.24(10) . . ?
C10 Fe1 C2 120.47(11) . . ?
C5 Fe1 C2 69.33(11) . . ?
C9 Fe1 C2 108.07(11) . . ?
C4 Fe1 C2 68.52(11) . . ?
C3 Fe1 C2 40.44(10) . . ?
C8 Fe1 C2 125.80(10) . . ?
C6 Fe1 C7 40.92(10) . . ?
C1 Fe1 C7 155.93(11) . . ?
C10 Fe1 C7 69.29(11) . . ?
C5 Fe1 C7 121.20(11) . . ?
C9 Fe1 C7 68.66(11) . . ?
C4 Fe1 C7 109.09(11) . . ?
C3 Fe1 C7 126.38(11) . . ?
C8 Fe1 C7 40.45(10) . . ?
C2 Fe1 C7 162.02(10) . . ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.621
_refine_diff_density_min   -0.583
_refine_diff_density_rms    0.094
