 
data_2009src1151
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety
 'C19 H17 Fe N O'
_chemical_formula_sum
 'C19 H17 Fe N O'
_chemical_formula_weight          331.19
 
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'
 'O'  'O'   0.0106   0.0060
 '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'
 
_symmetry_cell_setting            monoclinic
_symmetry_space_group_name_H-M    'P 21/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                    6.0028(2)
_cell_length_b                    21.5130(12)
_cell_length_c                    11.3488(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  93.010(3)
_cell_angle_gamma                 90.00
_cell_volume                      1463.54(11)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     20833
_cell_measurement_theta_min       2.91
_cell_measurement_theta_max       27.48
 
_exptl_crystal_description        block
_exptl_crystal_colour             brown
_exptl_crystal_size_max           0.31
_exptl_crystal_size_mid           0.15
_exptl_crystal_size_min           0.15
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.503
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              688
_exptl_absorpt_coefficient_mu     1.031
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.7406
_exptl_absorpt_correction_T_max   0.8607
_exptl_absorpt_process_details    'SADABS 2007/2 (Sheldrick, G.M., 2007)'
 
_exptl_special_details
;
SADABS was used to perform the Absorption correction
Estimated minimum and maximum transmission: 0.6308 0.7456
The given Tmin and Tmax were generated using the SHELX SIZE command
;
 
_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  'graphite'
_diffrn_measurement_device_type   'Bruker-Nonius CCD camera on κ-goniostat'
_diffrn_measurement_method        'φ & ω scans to fill the asymmetric unit'
_diffrn_detector_area_resol_mean  9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             16999
_diffrn_reflns_av_R_equivalents   0.0823
_diffrn_reflns_av_sigmaI/netI     0.0643
_diffrn_reflns_limit_h_min        -7
_diffrn_reflns_limit_h_max        6
_diffrn_reflns_limit_k_min        -27
_diffrn_reflns_limit_k_max        27
_diffrn_reflns_limit_l_min        -14
_diffrn_reflns_limit_l_max        14
_diffrn_reflns_theta_min          3.36
_diffrn_reflns_theta_max          27.48
_reflns_number_total              3347
_reflns_number_gt                 2562
_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   'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     
'CrystalMaker (CrystalMaker Software Ltd, 2009'
_computing_publication_material   'WINGX (Farrugia, 1998)' 
 
_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)+(0.0556P)²+1.3516P] 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          3347
_refine_ls_number_parameters      202
_refine_ls_number_restraints      1
_refine_ls_R_factor_all           0.0713
_refine_ls_R_factor_gt            0.0505
_refine_ls_wR_factor_ref          0.1253
_refine_ls_wR_factor_gt           0.1146
_refine_ls_goodness_of_fit_ref    1.046
_refine_ls_restrained_S_all       1.047
_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
C1 C 0.0829(5) 0.31706(14) 0.6050(3) 0.0250(7) Uani 1 1 d . . .
H1 H -0.0360 0.2902 0.5801 0.030 Uiso 1 1 calc R . .
C2 C 0.3026(6) 0.29863(16) 0.6416(3) 0.0317(8) Uani 1 1 d . . .
H2 H 0.3575 0.2572 0.6450 0.038 Uiso 1 1 calc R . .
C3 C 0.4268(5) 0.35361(18) 0.6725(3) 0.0342(8) Uani 1 1 d . . .
H3 H 0.5785 0.3552 0.7007 0.041 Uiso 1 1 calc R . .
C4 C 0.2837(5) 0.40504(15) 0.6536(3) 0.0274(7) Uani 1 1 d . . .
H4 H 0.3221 0.4474 0.6662 0.033 Uiso 1 1 calc R . .
C5 C 0.0727(5) 0.38223(15) 0.6124(2) 0.0221(6) Uani 1 1 d . . .
H5 H -0.0552 0.4069 0.5929 0.027 Uiso 1 1 calc R . .
C6 C 0.2215(5) 0.33612(14) 0.3265(2) 0.0207(6) Uani 1 1 d . . .
H6 H 0.0879 0.3163 0.2981 0.025 Uiso 1 1 calc R . .
C7 C 0.4247(5) 0.30560(15) 0.3628(2) 0.0233(6) Uani 1 1 d . . .
H7 H 0.4498 0.2620 0.3627 0.028 Uiso 1 1 calc R . .
C8 C 0.5839(5) 0.35202(14) 0.3995(3) 0.0240(7) Uani 1 1 d . . .
H8 H 0.7334 0.3449 0.4279 0.029 Uiso 1 1 calc R . .
C9 C 0.4775(4) 0.41084(14) 0.3854(2) 0.0205(6) Uani 1 1 d . . .
H9 H 0.5445 0.4499 0.4034 0.025 Uiso 1 1 calc R . .
C10 C 0.2534(4) 0.40159(13) 0.3400(2) 0.0176(6) Uani 1 1 d . . .
C11 C 0.0869(5) 0.45213(13) 0.3116(2) 0.0184(6) Uani 1 1 d . . .
H11A H 0.1378 0.4907 0.3521 0.022 Uiso 1 1 calc R . .
H11B H -0.0578 0.4403 0.3431 0.022 Uiso 1 1 calc R . .
C12 C 0.0510(4) 0.46553(13) 0.1782(2) 0.0180(6) Uani 1 1 d . . .
H12 H -0.0545 0.5013 0.1680 0.022 Uiso 1 1 calc R . .
C13 C 0.2657(5) 0.48225(14) 0.1191(2) 0.0201(6) Uani 1 1 d . . .
C14 C 0.1050(4) 0.40207(13) 0.0124(2) 0.0176(6) Uani 1 1 d . . .
C15 C 0.0672(5) 0.35685(13) -0.0729(2) 0.0205(6) Uani 1 1 d . . .
H15 H 0.1684 0.3503 -0.1333 0.025 Uiso 1 1 calc R . .
C16 C -0.1262(5) 0.32130(14) -0.0662(3) 0.0238(6) Uani 1 1 d . . .
H16 H -0.1577 0.2899 -0.1234 0.029 Uiso 1 1 calc R . .
C17 C -0.2733(5) 0.33088(15) 0.0221(3) 0.0245(6) Uani 1 1 d . . .
H17 H -0.4039 0.3061 0.0246 0.029 Uiso 1 1 calc R . .
C18 C -0.2305(5) 0.37703(15) 0.1081(3) 0.0220(6) Uani 1 1 d . . .
H18 H -0.3312 0.3838 0.1687 0.026 Uiso 1 1 calc R . .
C19 C -0.0394(4) 0.41228(13) 0.1027(2) 0.0164(6) Uani 1 1 d . . .
N1 N 0.2839(4) 0.44449(12) 0.0235(2) 0.0192(5) Uani 1 1 d D . .
O1 O 0.3997(3) 0.52297(10) 0.15104(17) 0.0253(5) Uani 1 1 d . . .
Fe1 Fe 0.31143(6) 0.356407(19) 0.49933(3) 0.01668(15) Uani 1 1 d . . .
H1N H 0.399(4) 0.4476(14) -0.031(2) 0.020 Uiso 1 1 d 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
C1 C5 1.406(4) . ?
C1 C2 1.418(5) . ?
C1 Fe1 2.052(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.432(5) . ?
C2 Fe1 2.040(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.410(5) . ?
C3 Fe1 2.050(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.415(4) . ?
C4 Fe1 2.053(3) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.050(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.427(4) . ?
C6 C10 1.429(4) . ?
C6 Fe1 2.054(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.429(4) . ?
C7 Fe1 2.042(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(4) . ?
C8 Fe1 2.041(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.429(4) . ?
C9 Fe1 2.042(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.500(4) . ?
C10 Fe1 2.066(3) . ?
C11 C12 1.545(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C19 1.514(4) . ?
C12 C13 1.527(4) . ?
C12 H12 1.0000 . ?
C13 O1 1.231(3) . ?
C13 N1 1.364(4) . ?
C14 C15 1.383(4) . ?
C14 C19 1.394(4) . ?
C14 N1 1.410(4) . ?
C15 C16 1.396(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.406(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.379(4) . ?
C18 H18 0.9500 . ?
N1 H1N 0.953(17) . ?
 
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 107.7(3) . . ?
C5 C1 Fe1 69.88(16) . . ?
C2 C1 Fe1 69.29(17) . . ?
C5 C1 H1 126.1 . . ?
C2 C1 H1 126.1 . . ?
Fe1 C1 H1 126.3 . . ?
C1 C2 C3 107.8(3) . . ?
C1 C2 Fe1 70.16(17) . . ?
C3 C2 Fe1 69.86(18) . . ?
C1 C2 H2 126.1 . . ?
C3 C2 H2 126.1 . . ?
Fe1 C2 H2 125.4 . . ?
C4 C3 C2 107.8(3) . . ?
C4 C3 Fe1 70.05(17) . . ?
C2 C3 Fe1 69.16(17) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe1 C3 H3 126.3 . . ?
C3 C4 C5 107.8(3) . . ?
C3 C4 Fe1 69.75(18) . . ?
C5 C4 Fe1 69.70(17) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 H4 126.1 . . ?
Fe1 C4 H4 126.0 . . ?
C1 C5 C4 108.9(3) . . ?
C1 C5 Fe1 70.03(16) . . ?
C4 C5 Fe1 69.97(17) . . ?
C1 C5 H5 125.5 . . ?
C4 C5 H5 125.5 . . ?
Fe1 C5 H5 126.1 . . ?
C7 C6 C10 108.4(3) . . ?
C7 C6 Fe1 69.15(16) . . ?
C10 C6 Fe1 70.16(15) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe1 C6 H6 126.4 . . ?
C6 C7 C8 108.1(3) . . ?
C6 C7 Fe1 70.08(16) . . ?
C8 C7 Fe1 69.47(17) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 126.1 . . ?
C9 C8 C7 107.4(3) . . ?
C9 C8 Fe1 69.67(16) . . ?
C7 C8 Fe1 69.55(16) . . ?
C9 C8 H8 126.3 . . ?
C7 C8 H8 126.3 . . ?
Fe1 C8 H8 126.1 . . ?
C8 C9 C10 109.0(3) . . ?
C8 C9 Fe1 69.54(17) . . ?
C10 C9 Fe1 70.54(16) . . ?
C8 C9 H9 125.5 . . ?
C10 C9 H9 125.5 . . ?
Fe1 C9 H9 126.0 . . ?
C6 C10 C9 107.1(2) . . ?
C6 C10 C11 127.4(3) . . ?
C9 C10 C11 125.5(3) . . ?
C6 C10 Fe1 69.26(15) . . ?
C9 C10 Fe1 68.76(15) . . ?
C11 C10 Fe1 127.51(19) . . ?
C10 C11 C12 113.8(2) . . ?
C10 C11 H11A 108.8 . . ?
C12 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
C12 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C19 C12 C13 102.4(2) . . ?
C19 C12 C11 116.1(2) . . ?
C13 C12 C11 113.4(2) . . ?
C19 C12 H12 108.2 . . ?
C13 C12 H12 108.2 . . ?
C11 C12 H12 108.2 . . ?
O1 C13 N1 125.4(3) . . ?
O1 C13 C12 126.3(3) . . ?
N1 C13 C12 108.3(2) . . ?
C15 C14 C19 122.7(3) . . ?
C15 C14 N1 127.9(3) . . ?
C19 C14 N1 109.4(2) . . ?
C14 C15 C16 117.0(3) . . ?
C14 C15 H15 121.5 . . ?
C16 C15 H15 121.5 . . ?
C17 C16 C15 121.4(3) . . ?
C17 C16 H16 119.3 . . ?
C15 C16 H16 119.3 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C19 C18 C17 118.6(3) . . ?
C19 C18 H18 120.7 . . ?
C17 C18 H18 120.7 . . ?
C18 C19 C14 119.8(3) . . ?
C18 C19 C12 131.7(3) . . ?
C14 C19 C12 108.5(2) . . ?
C13 N1 C14 111.4(2) . . ?
C13 N1 H1N 124.5(18) . . ?
C14 N1 H1N 124.1(18) . . ?
C2 Fe1 C8 117.79(12) . . ?
C2 Fe1 C7 107.33(13) . . ?
C8 Fe1 C7 40.97(12) . . ?
C2 Fe1 C9 152.12(13) . . ?
C8 Fe1 C9 40.79(12) . . ?
C7 Fe1 C9 68.51(12) . . ?
C2 Fe1 C3 40.99(14) . . ?
C8 Fe1 C3 106.91(12) . . ?
C7 Fe1 C3 127.05(13) . . ?
C9 Fe1 C3 118.16(13) . . ?
C2 Fe1 C5 67.77(12) . . ?
C8 Fe1 C5 165.33(13) . . ?
C7 Fe1 C5 153.10(13) . . ?
C9 Fe1 C5 128.41(12) . . ?
C3 Fe1 C5 67.67(12) . . ?
C2 Fe1 C1 40.55(13) . . ?
C8 Fe1 C1 152.33(12) . . ?
C7 Fe1 C1 118.84(13) . . ?
C9 Fe1 C1 165.95(12) . . ?
C3 Fe1 C1 68.28(13) . . ?
C5 Fe1 C1 40.09(12) . . ?
C2 Fe1 C4 68.24(14) . . ?
C8 Fe1 C4 126.89(12) . . ?
C7 Fe1 C4 164.75(12) . . ?
C9 Fe1 C4 108.15(12) . . ?
C3 Fe1 C4 40.20(13) . . ?
C5 Fe1 C4 40.34(12) . . ?
C1 Fe1 C4 67.99(12) . . ?
C2 Fe1 C6 127.57(13) . . ?
C8 Fe1 C6 68.76(12) . . ?
C7 Fe1 C6 40.77(11) . . ?
C9 Fe1 C6 68.28(12) . . ?
C3 Fe1 C6 165.45(14) . . ?
C5 Fe1 C6 119.88(12) . . ?
C1 Fe1 C6 108.70(12) . . ?
C4 Fe1 C6 153.30(13) . . ?
C2 Fe1 C10 165.64(13) . . ?
C8 Fe1 C10 68.84(11) . . ?
C7 Fe1 C10 68.62(11) . . ?
C9 Fe1 C10 40.71(11) . . ?
C3 Fe1 C10 152.33(13) . . ?
C5 Fe1 C10 109.20(11) . . ?
C1 Fe1 C10 128.20(11) . . ?
C4 Fe1 C10 119.25(12) . . ?
C6 Fe1 C10 40.58(11) . . ?
 
loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C5 C1 C2 C3 0.5(3) . . . . ?
Fe1 C1 C2 C3 60.0(2) . . . . ?
C5 C1 C2 Fe1 -59.55(19) . . . . ?
C1 C2 C3 C4 -0.6(3) . . . . ?
Fe1 C2 C3 C4 59.6(2) . . . . ?
C1 C2 C3 Fe1 -60.2(2) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
Fe1 C3 C4 C5 59.5(2) . . . . ?
C2 C3 C4 Fe1 -59.1(2) . . . . ?
C2 C1 C5 C4 -0.2(3) . . . . ?
Fe1 C1 C5 C4 -59.3(2) . . . . ?
C2 C1 C5 Fe1 59.2(2) . . . . ?
C3 C4 C5 C1 -0.2(3) . . . . ?
Fe1 C4 C5 C1 59.38(19) . . . . ?
C3 C4 C5 Fe1 -59.6(2) . . . . ?
C10 C6 C7 C8 0.1(3) . . . . ?
Fe1 C6 C7 C8 -59.3(2) . . . . ?
C10 C6 C7 Fe1 59.40(19) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
Fe1 C7 C8 C9 -59.6(2) . . . . ?
C6 C7 C8 Fe1 59.6(2) . . . . ?
C7 C8 C9 C10 -0.2(3) . . . . ?
Fe1 C8 C9 C10 -59.72(19) . . . . ?
C7 C8 C9 Fe1 59.5(2) . . . . ?
C7 C6 C10 C9 -0.2(3) . . . . ?
Fe1 C6 C10 C9 58.54(19) . . . . ?
C7 C6 C10 C11 179.2(3) . . . . ?
Fe1 C6 C10 C11 -122.0(3) . . . . ?
C7 C6 C10 Fe1 -58.77(19) . . . . ?
C8 C9 C10 C6 0.3(3) . . . . ?
Fe1 C9 C10 C6 -58.85(19) . . . . ?
C8 C9 C10 C11 -179.2(2) . . . . ?
Fe1 C9 C10 C11 121.7(3) . . . . ?
C8 C9 C10 Fe1 59.1(2) . . . . ?
C6 C10 C11 C12 -75.9(4) . . . . ?
C9 C10 C11 C12 103.5(3) . . . . ?
Fe1 C10 C11 C12 -167.32(19) . . . . ?
C10 C11 C12 C19 61.7(3) . . . . ?
C10 C11 C12 C13 -56.6(3) . . . . ?
C19 C12 C13 O1 -178.8(3) . . . . ?
C11 C12 C13 O1 -52.9(4) . . . . ?
C19 C12 C13 N1 1.5(3) . . . . ?
C11 C12 C13 N1 127.5(2) . . . . ?
C19 C14 C15 C16 0.7(4) . . . . ?
N1 C14 C15 C16 -178.6(3) . . . . ?
C14 C15 C16 C17 -0.1(4) . . . . ?
C15 C16 C17 C18 -0.1(5) . . . . ?
C16 C17 C18 C19 -0.2(4) . . . . ?
C17 C18 C19 C14 0.7(4) . . . . ?
C17 C18 C19 C12 178.3(3) . . . . ?
C15 C14 C19 C18 -1.0(4) . . . . ?
N1 C14 C19 C18 178.4(2) . . . . ?
C15 C14 C19 C12 -179.1(2) . . . . ?
N1 C14 C19 C12 0.3(3) . . . . ?
C13 C12 C19 C18 -178.9(3) . . . . ?
C11 C12 C19 C18 56.9(4) . . . . ?
C13 C12 C19 C14 -1.1(3) . . . . ?
C11 C12 C19 C14 -125.2(3) . . . . ?
O1 C13 N1 C14 178.9(3) . . . . ?
C12 C13 N1 C14 -1.5(3) . . . . ?
C15 C14 N1 C13 -179.9(3) . . . . ?
C19 C14 N1 C13 0.8(3) . . . . ?
C1 C2 Fe1 C8 -157.52(18) . . . . ?
C3 C2 Fe1 C8 84.0(2) . . . . ?
C1 C2 Fe1 C7 -114.37(19) . . . . ?
C3 C2 Fe1 C7 127.10(19) . . . . ?
C1 C2 Fe1 C9 169.0(2) . . . . ?
C3 C2 Fe1 C9 50.5(3) . . . . ?
C1 C2 Fe1 C3 118.5(3) . . . . ?
C1 C2 Fe1 C5 37.48(18) . . . . ?
C3 C2 Fe1 C5 -81.1(2) . . . . ?
C3 C2 Fe1 C1 -118.5(3) . . . . ?
C1 C2 Fe1 C4 81.1(2) . . . . ?
C3 C2 Fe1 C4 -37.40(19) . . . . ?
C1 C2 Fe1 C6 -73.9(2) . . . . ?
C3 C2 Fe1 C6 167.57(18) . . . . ?
C1 C2 Fe1 C10 -43.1(6) . . . . ?
C3 C2 Fe1 C10 -161.6(4) . . . . ?
C9 C8 Fe1 C2 -156.73(18) . . . . ?
C7 C8 Fe1 C2 84.6(2) . . . . ?
C9 C8 Fe1 C7 118.6(2) . . . . ?
C7 C8 Fe1 C9 -118.6(2) . . . . ?
C9 C8 Fe1 C3 -113.76(19) . . . . ?
C7 C8 Fe1 C3 127.62(19) . . . . ?
C9 C8 Fe1 C5 -47.8(5) . . . . ?
C7 C8 Fe1 C5 -166.4(4) . . . . ?
C9 C8 Fe1 C1 170.9(2) . . . . ?
C7 C8 Fe1 C1 52.3(3) . . . . ?
C9 C8 Fe1 C4 -74.1(2) . . . . ?
C7 C8 Fe1 C4 167.27(17) . . . . ?
C9 C8 Fe1 C6 80.95(18) . . . . ?
C7 C8 Fe1 C6 -37.68(17) . . . . ?
C9 C8 Fe1 C10 37.28(16) . . . . ?
C7 C8 Fe1 C10 -81.34(18) . . . . ?
C6 C7 Fe1 C2 128.04(19) . . . . ?
C8 C7 Fe1 C2 -112.68(19) . . . . ?
C6 C7 Fe1 C8 -119.3(3) . . . . ?
C6 C7 Fe1 C9 -81.23(19) . . . . ?
C8 C7 Fe1 C9 38.05(16) . . . . ?
C6 C7 Fe1 C3 169.00(18) . . . . ?
C8 C7 Fe1 C3 -71.7(2) . . . . ?
C6 C7 Fe1 C5 53.2(3) . . . . ?
C8 C7 Fe1 C5 172.4(2) . . . . ?
C6 C7 Fe1 C1 85.5(2) . . . . ?
C8 C7 Fe1 C1 -155.21(17) . . . . ?
C6 C7 Fe1 C4 -161.3(4) . . . . ?
C8 C7 Fe1 C4 -42.1(5) . . . . ?
C8 C7 Fe1 C6 119.3(3) . . . . ?
C6 C7 Fe1 C10 -37.35(17) . . . . ?
C8 C7 Fe1 C10 81.93(18) . . . . ?
C8 C9 Fe1 C2 48.4(3) . . . . ?
C10 C9 Fe1 C2 168.3(2) . . . . ?
C10 C9 Fe1 C8 120.0(2) . . . . ?
C8 C9 Fe1 C7 -38.21(17) . . . . ?
C10 C9 Fe1 C7 81.77(18) . . . . ?
C8 C9 Fe1 C3 83.4(2) . . . . ?
C10 C9 Fe1 C3 -156.64(17) . . . . ?
C8 C9 Fe1 C5 166.15(17) . . . . ?
C10 C9 Fe1 C5 -73.9(2) . . . . ?
C8 C9 Fe1 C1 -162.4(4) . . . . ?
C10 C9 Fe1 C1 -42.4(5) . . . . ?
C8 C9 Fe1 C4 125.96(18) . . . . ?
C10 C9 Fe1 C4 -114.05(18) . . . . ?
C8 C9 Fe1 C6 -82.22(18) . . . . ?
C10 C9 Fe1 C6 37.76(16) . . . . ?
C8 C9 Fe1 C10 -120.0(2) . . . . ?
C4 C3 Fe1 C2 -119.1(3) . . . . ?
C4 C3 Fe1 C8 127.76(18) . . . . ?
C2 C3 Fe1 C8 -113.15(19) . . . . ?
C4 C3 Fe1 C7 168.36(18) . . . . ?
C2 C3 Fe1 C7 -72.5(2) . . . . ?
C4 C3 Fe1 C9 85.1(2) . . . . ?
C2 C3 Fe1 C9 -155.85(18) . . . . ?
C4 C3 Fe1 C5 -37.76(18) . . . . ?
C2 C3 Fe1 C5 81.3(2) . . . . ?
C4 C3 Fe1 C1 -81.16(19) . . . . ?
C2 C3 Fe1 C1 37.93(18) . . . . ?
C2 C3 Fe1 C4 119.1(3) . . . . ?
C4 C3 Fe1 C6 -161.9(4) . . . . ?
C2 C3 Fe1 C6 -42.8(5) . . . . ?
C4 C3 Fe1 C10 51.2(3) . . . . ?
C2 C3 Fe1 C10 170.3(2) . . . . ?
C1 C5 Fe1 C2 -37.89(19) . . . . ?
C4 C5 Fe1 C2 82.1(2) . . . . ?
C1 C5 Fe1 C8 -153.2(4) . . . . ?
C4 C5 Fe1 C8 -33.2(5) . . . . ?
C1 C5 Fe1 C7 46.7(3) . . . . ?
C4 C5 Fe1 C7 166.7(2) . . . . ?
C1 C5 Fe1 C9 168.66(17) . . . . ?
C4 C5 Fe1 C9 -71.4(2) . . . . ?
C1 C5 Fe1 C3 -82.3(2) . . . . ?
C4 C5 Fe1 C3 37.64(19) . . . . ?
C4 C5 Fe1 C1 120.0(3) . . . . ?
C1 C5 Fe1 C4 -120.0(3) . . . . ?
C1 C5 Fe1 C6 83.8(2) . . . . ?
C4 C5 Fe1 C6 -156.24(18) . . . . ?
C1 C5 Fe1 C10 127.10(17) . . . . ?
C4 C5 Fe1 C10 -112.91(19) . . . . ?
C5 C1 Fe1 C2 119.0(3) . . . . ?
C5 C1 Fe1 C8 165.8(2) . . . . ?
C2 C1 Fe1 C8 46.8(3) . . . . ?
C5 C1 Fe1 C7 -157.92(17) . . . . ?
C2 C1 Fe1 C7 83.1(2) . . . . ?
C5 C1 Fe1 C9 -39.4(5) . . . . ?
C2 C1 Fe1 C9 -158.4(4) . . . . ?
C5 C1 Fe1 C3 80.68(19) . . . . ?
C2 C1 Fe1 C3 -38.3(2) . . . . ?
C2 C1 Fe1 C5 -119.0(3) . . . . ?
C5 C1 Fe1 C4 37.21(17) . . . . ?
C2 C1 Fe1 C4 -81.8(2) . . . . ?
C5 C1 Fe1 C6 -114.50(17) . . . . ?
C2 C1 Fe1 C6 126.49(19) . . . . ?
C5 C1 Fe1 C10 -73.4(2) . . . . ?
C2 C1 Fe1 C10 167.55(19) . . . . ?
C3 C4 Fe1 C2 38.10(19) . . . . ?
C5 C4 Fe1 C2 -80.8(2) . . . . ?
C3 C4 Fe1 C8 -71.1(2) . . . . ?
C5 C4 Fe1 C8 170.01(17) . . . . ?
C3 C4 Fe1 C7 -37.7(5) . . . . ?
C5 C4 Fe1 C7 -156.7(4) . . . . ?
C3 C4 Fe1 C9 -112.44(19) . . . . ?
C5 C4 Fe1 C9 128.62(18) . . . . ?
C5 C4 Fe1 C3 -118.9(3) . . . . ?
C3 C4 Fe1 C5 118.9(3) . . . . ?
C3 C4 Fe1 C1 82.0(2) . . . . ?
C5 C4 Fe1 C1 -36.99(18) . . . . ?
C3 C4 Fe1 C6 170.0(3) . . . . ?
C5 C4 Fe1 C6 51.0(3) . . . . ?
C3 C4 Fe1 C10 -155.49(18) . . . . ?
C5 C4 Fe1 C10 85.6(2) . . . . ?
C7 C6 Fe1 C2 -71.5(2) . . . . ?
C10 C6 Fe1 C2 168.74(17) . . . . ?
C7 C6 Fe1 C8 37.86(18) . . . . ?
C10 C6 Fe1 C8 -81.87(18) . . . . ?
C10 C6 Fe1 C7 -119.7(2) . . . . ?
C7 C6 Fe1 C9 81.84(19) . . . . ?
C10 C6 Fe1 C9 -37.88(16) . . . . ?
C7 C6 Fe1 C3 -37.3(6) . . . . ?
C10 C6 Fe1 C3 -157.1(4) . . . . ?
C7 C6 Fe1 C5 -155.32(18) . . . . ?
C10 C6 Fe1 C5 84.96(19) . . . . ?
C7 C6 Fe1 C1 -112.79(19) . . . . ?
C10 C6 Fe1 C1 127.49(17) . . . . ?
C7 C6 Fe1 C4 169.2(2) . . . . ?
C10 C6 Fe1 C4 49.5(3) . . . . ?
C7 C6 Fe1 C10 119.7(2) . . . . ?
C6 C10 Fe1 C2 -38.6(5) . . . . ?
C9 C10 Fe1 C2 -157.6(4) . . . . ?
C11 C10 Fe1 C2 83.3(5) . . . . ?
C6 C10 Fe1 C8 81.64(18) . . . . ?
C9 C10 Fe1 C8 -37.35(17) . . . . ?
C11 C10 Fe1 C8 -156.5(3) . . . . ?
C6 C10 Fe1 C7 37.52(17) . . . . ?
C9 C10 Fe1 C7 -81.47(19) . . . . ?
C11 C10 Fe1 C7 159.4(3) . . . . ?
C6 C10 Fe1 C9 119.0(2) . . . . ?
C11 C10 Fe1 C9 -119.1(3) . . . . ?
C6 C10 Fe1 C3 167.8(2) . . . . ?
C9 C10 Fe1 C3 48.8(3) . . . . ?
C11 C10 Fe1 C3 -70.3(4) . . . . ?
C6 C10 Fe1 C5 -113.85(18) . . . . ?
C9 C10 Fe1 C5 127.15(18) . . . . ?
C11 C10 Fe1 C5 8.0(3) . . . . ?
C6 C10 Fe1 C1 -73.0(2) . . . . ?
C9 C10 Fe1 C1 167.97(17) . . . . ?
C11 C10 Fe1 C1 48.9(3) . . . . ?
C6 C10 Fe1 C4 -156.96(17) . . . . ?
C9 C10 Fe1 C4 84.05(19) . . . . ?
C11 C10 Fe1 C4 -35.1(3) . . . . ?
C9 C10 Fe1 C6 -119.0(2) . . . . ?
C11 C10 Fe1 C6 121.9(3) . . . . ?
 
_diffrn_measured_fraction_theta_max    0.998
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.998
_refine_diff_density_max    0.622
_refine_diff_density_min   -0.736
_refine_diff_density_rms    0.099
