data_05src0140
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. R. B. Bedford
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          
 'C32 H46 Cl Fe N2 O2, C H2 Cl2' 
_chemical_formula_sum
 'C33 H48 Cl3 Fe N2 O2'
_chemical_formula_weight          666.93
 
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'
 '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'
 
_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                    11.2450(7)
_cell_length_b                    9.0486(8)
_cell_length_c                    34.6489(18)
_cell_angle_alpha                 90.00
_cell_angle_beta                  97.632(5)
_cell_angle_gamma                 90.00
_cell_volume                      3494.3(4)
_cell_formula_units_Z             4
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     7762
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Shard
_exptl_crystal_colour             'Dark Red'
_exptl_crystal_size_max           0.32
_exptl_crystal_size_mid           0.22
_exptl_crystal_size_min           0.08
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.268
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1412
_exptl_absorpt_coefficient_mu     0.691
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8091
_exptl_absorpt_correction_T_max   0.9468
_exptl_absorpt_process_details       'SADABS V2.10 (Sheldrick, G.M., 2003)' 

_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 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method          'φ & ω scans'
_diffrn_detector_area_resol_mean   9.091
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             28498
_diffrn_reflns_av_R_equivalents   0.0601
_diffrn_reflns_av_sigmaI/netI     0.0819
_diffrn_reflns_limit_h_min        -14
_diffrn_reflns_limit_h_max        14
_diffrn_reflns_limit_k_min        -8
_diffrn_reflns_limit_k_max        11
_diffrn_reflns_limit_l_min        -38
_diffrn_reflns_limit_l_max        44
_diffrn_reflns_theta_min          2.91
_diffrn_reflns_theta_max          27.48
_reflns_number_total              7994
_reflns_number_gt                 5161
_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     'SHELXS-97 (Sheldrick, 1997a)' 
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997b)' 
_computing_molecular_graphics     'ORTEP3 for Windows (Farrugia, 1997)'
_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)+(0.0441P)²+3.8661P] 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_number_reflns          7994
_refine_ls_number_parameters      410
_refine_ls_number_restraints      36
_refine_ls_R_factor_all           0.1069
_refine_ls_R_factor_gt            0.0552
_refine_ls_wR_factor_ref          0.1325
_refine_ls_wR_factor_gt           0.1150
_refine_ls_goodness_of_fit_ref    1.047
_refine_ls_restrained_S_all       1.049
_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 -0.0650(2) 0.5373(3) 0.26300(8) 0.0253(7) Uani 1 1 d . . .
H1A H -0.0652 0.6405 0.2535 0.030 Uiso 1 1 calc R . .
H1B H -0.0810 0.5381 0.2904 0.030 Uiso 1 1 calc R . .
C2 C -0.1597(3) 0.4467(4) 0.23797(8) 0.0267(7) Uani 1 1 d . . .
H2A H -0.1777 0.3555 0.2519 0.032 Uiso 1 1 calc R . .
H2B H -0.2347 0.5045 0.2322 0.032 Uiso 1 1 calc R . .
C3 C 0.1210(2) 0.4311(3) 0.29090(8) 0.0212(6) Uani 1 1 d . . .
H3 H 0.0946 0.4512 0.3153 0.025 Uiso 1 1 calc R . .
C4 C 0.2371(2) 0.3626(3) 0.29124(8) 0.0215(6) Uani 1 1 d . . .
C5 C 0.2839(2) 0.3233(3) 0.25652(8) 0.0195(6) Uani 1 1 d . . .
C6 C 0.4015(2) 0.2655(3) 0.25898(8) 0.0195(6) Uani 1 1 d . . .
C7 C 0.4664(3) 0.2512(3) 0.29584(8) 0.0223(6) Uani 1 1 d . . .
H7 H 0.5460 0.2143 0.2975 0.027 Uiso 1 1 calc R . .
C8 C 0.4225(3) 0.2875(3) 0.33066(8) 0.0228(7) Uani 1 1 d . . .
C9 C 0.3067(3) 0.3419(3) 0.32749(8) 0.0244(7) Uani 1 1 d . . .
H9 H 0.2734 0.3660 0.3505 0.029 Uiso 1 1 calc R . .
C10 C 0.4547(2) 0.2218(3) 0.22203(8) 0.0214(6) Uani 1 1 d . . .
C11 C 0.3798(3) 0.0950(3) 0.20150(9) 0.0253(7) Uani 1 1 d . . .
H11A H 0.2965 0.1277 0.1947 0.038 Uiso 1 1 calc R . .
H11B H 0.3821 0.0096 0.2190 0.038 Uiso 1 1 calc R . .
H11C H 0.4129 0.0671 0.1778 0.038 Uiso 1 1 calc R . .
C12 C 0.4561(3) 0.3535(3) 0.19401(9) 0.0271(7) Uani 1 1 d . . .
H12A H 0.5094 0.4306 0.2063 0.041 Uiso 1 1 calc R . .
H12B H 0.3746 0.3932 0.1879 0.041 Uiso 1 1 calc R . .
H12C H 0.4850 0.3207 0.1700 0.041 Uiso 1 1 calc R . .
C13 C 0.5839(3) 0.1684(3) 0.23119(9) 0.0272(7) Uani 1 1 d . . .
H13A H 0.6152 0.1440 0.2069 0.041 Uiso 1 1 calc R . .
H13B H 0.5865 0.0803 0.2477 0.041 Uiso 1 1 calc R . .
H13C H 0.6331 0.2465 0.2448 0.041 Uiso 1 1 calc R . .
C14 C 0.4970(3) 0.2674(4) 0.37069(9) 0.0289(7) Uani 1 1 d . . .
C15 C 0.4454(3) 0.1361(4) 0.39138(10) 0.0444(9) Uani 1 1 d . . .
H15A H 0.3616 0.1566 0.3945 0.067 Uiso 1 1 calc R . .
H15B H 0.4923 0.1217 0.4170 0.067 Uiso 1 1 calc R . .
H15C H 0.4493 0.0464 0.3757 0.067 Uiso 1 1 calc R . .
C16 C 0.4914(3) 0.4083(4) 0.39518(9) 0.0359(8) Uani 1 1 d . . .
H16A H 0.5220 0.4922 0.3815 0.054 Uiso 1 1 calc R . .
H16B H 0.5405 0.3951 0.4205 0.054 Uiso 1 1 calc R . .
H16C H 0.4081 0.4275 0.3991 0.054 Uiso 1 1 calc R . .
C17 C 0.6293(3) 0.2331(4) 0.36767(10) 0.0384(8) Uani 1 1 d . . .
H17A H 0.6351 0.1379 0.3546 0.058 Uiso 1 1 calc R . .
H17B H 0.6745 0.2287 0.3938 0.058 Uiso 1 1 calc R . .
H17C H 0.6626 0.3110 0.3526 0.058 Uiso 1 1 calc R . .
C18 C -0.1874(3) 0.3761(3) 0.17126(9) 0.0255(7) Uani 1 1 d . . .
H18 H -0.2704 0.3848 0.1735 0.031 Uiso 1 1 calc R . .
C19 C -0.1564(3) 0.3274(3) 0.13430(8) 0.0261(7) Uani 1 1 d . . .
C20 C -0.0377(3) 0.2938(3) 0.12869(9) 0.0254(7) Uani 1 1 d . . .
C21 C -0.0154(3) 0.2413(4) 0.09162(9) 0.0360(8) Uani 1 1 d . . .
C22 C -0.1121(3) 0.2342(4) 0.06246(9) 0.0384(9) Uani 1 1 d . . .
H22 H -0.0968 0.2045 0.0373 0.046 Uiso 1 1 calc R . .
C23 C -0.2319(3) 0.2678(4) 0.06726(9) 0.0338(8) Uani 1 1 d . . .
C24 C -0.2518(3) 0.3115(3) 0.10347(9) 0.0307(7) Uani 1 1 d . . .
H24 H -0.3315 0.3317 0.1082 0.037 Uiso 1 1 calc R . .
C25 C 0.1113(3) 0.1921(5) 0.08515(10) 0.0560(12) Uani 1 1 d . . .
C26 C 0.1484(4) 0.0594(5) 0.11157(12) 0.0684(14) Uani 1 1 d . . .
H26A H 0.2293 0.0274 0.1077 0.103 Uiso 1 1 calc R . .
H26B H 0.0918 -0.0220 0.1050 0.103 Uiso 1 1 calc R . .
H26C H 0.1480 0.0878 0.1388 0.103 Uiso 1 1 calc R . .
C27 C 0.1146(4) 0.1408(8) 0.04293(12) 0.100(2) Uani 1 1 d . . .
H27A H 0.0981 0.2250 0.0252 0.149 Uiso 1 1 calc R . .
H27B H 0.0537 0.0642 0.0362 0.149 Uiso 1 1 calc R . .
H27C H 0.1941 0.1004 0.0404 0.149 Uiso 1 1 calc R . .
C28 C 0.2025(4) 0.3171(6) 0.09364(12) 0.0747(15) Uani 1 1 d . . .
H28A H 0.1773 0.4021 0.0770 0.112 Uiso 1 1 calc R . .
H28B H 0.2814 0.2832 0.0883 0.112 Uiso 1 1 calc R . .
H28C H 0.2073 0.3461 0.1211 0.112 Uiso 1 1 calc R . .
C29 C -0.3314(3) 0.2580(4) 0.03239(10) 0.0443(10) Uani 1 1 d . . .
C30 C -0.3260(4) 0.1078(6) 0.01244(13) 0.0789(17) Uani 1 1 d . . .
H30A H -0.3951 0.0975 -0.0078 0.118 Uiso 1 1 calc R . .
H30B H -0.3278 0.0289 0.0317 0.118 Uiso 1 1 calc R . .
H30C H -0.2517 0.1007 0.0006 0.118 Uiso 1 1 calc R . .
C31 C -0.4561(3) 0.2732(4) 0.04441(11) 0.0471(10) Uani 1 1 d . . .
H31A H -0.4656 0.3725 0.0549 0.071 Uiso 1 1 calc R . .
H31B H -0.4665 0.1995 0.0644 0.071 Uiso 1 1 calc R . .
H31C H -0.5166 0.2574 0.0217 0.071 Uiso 1 1 calc R . .
C32 C -0.3123(4) 0.3856(6) 0.00451(13) 0.0817(17) Uani 1 1 d . . .
H32A H -0.3739 0.3811 -0.0183 0.123 Uiso 1 1 calc R . .
H32B H -0.2327 0.3768 -0.0038 0.123 Uiso 1 1 calc R . .
H32C H -0.3183 0.4801 0.0179 0.123 Uiso 1 1 calc R . .
N1 N 0.0509(2) 0.4670(3) 0.25997(7) 0.0221(5) Uani 1 1 d . . .
N2 N -0.1123(2) 0.4090(3) 0.20165(7) 0.0233(5) Uani 1 1 d . . .
O1 O 0.21845(16) 0.3399(2) 0.22213(5) 0.0217(4) Uani 1 1 d . . .
O2 O 0.05143(17) 0.3059(2) 0.15753(6) 0.0281(5) Uani 1 1 d . . .
Cl1 Cl 0.09754(7) 0.66048(9) 0.18192(2) 0.0348(2) Uani 1 1 d . . .
Fe1 Fe 0.07280(4) 0.42886(5) 0.202007(12) 0.02060(12) Uani 1 1 d . . .
C41 C 0.066(4) 0.341(7) -0.0800(15) 0.070(3) Uani 0.567(16) 1 d PU A 2
H41A H 0.0344 0.3547 -0.1078 0.084 Uiso 0.567(16) 1 calc PR A 2
H41B H 0.1166 0.4276 -0.0716 0.084 Uiso 0.567(16) 1 calc PR A 2
Cl41 Cl 0.1512(4) 0.1857(6) -0.07492(13) 0.0674(15) Uani 0.567(16) 1 d PU A 2
Cl42 Cl -0.0554(6) 0.3341(8) -0.05270(18) 0.0855(18) Uani 0.567(16) 1 d PU A 2
C51 C 0.059(6) 0.347(9) -0.0825(19) 0.070(3) Uani 0.433(16) 1 d PU A 1
H51A H 0.1102 0.4282 -0.0900 0.084 Uiso 0.433(16) 1 calc PR A 1
H51B H -0.0109 0.3367 -0.1031 0.084 Uiso 0.433(16) 1 calc PR A 1
Cl51 Cl 0.1407(11) 0.1801(16) -0.0772(4) 0.175(5) Uani 0.433(16) 1 d PU A 1
Cl52 Cl 0.0082(14) 0.3882(9) -0.0368(3) 0.104(4) Uani 0.433(16) 1 d PU A 1
 
 
_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 N1 1.467(4) . ?
C1 C2 1.521(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 N2 1.471(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 N1 1.285(4) . ?
C3 C4 1.444(4) . ?
C3 H3 0.9500 . ?
C4 C9 1.401(4) . ?
C4 C5 1.421(4) . ?
C5 O1 1.323(3) . ?
C5 C6 1.414(4) . ?
C6 C7 1.390(4) . ?
C6 C10 1.535(4) . ?
C7 C8 1.402(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.383(4) . ?
C8 C14 1.533(4) . ?
C9 H9 0.9500 . ?
C10 C13 1.524(4) . ?
C10 C12 1.539(4) . ?
C10 C11 1.540(4) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
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 C17 1.536(4) . ?
C14 C16 1.538(5) . ?
C14 C15 1.540(5) . ?
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 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 N2 1.294(4) . ?
C18 C19 1.440(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.407(4) . ?
C19 C24 1.417(4) . ?
C20 O2 1.323(3) . ?
C20 C21 1.423(4) . ?
C21 C22 1.385(4) . ?
C21 C25 1.536(5) . ?
C22 C23 1.412(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.362(4) . ?
C23 C29 1.536(4) . ?
C24 H24 0.9500 . ?
C25 C28 1.529(6) . ?
C25 C26 1.534(6) . ?
C25 C27 1.540(5) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C31 1.522(5) . ?
C29 C30 1.530(6) . ?
C29 C32 1.538(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
N1 Fe1 2.084(2) . ?
N2 Fe1 2.088(2) . ?
O1 Fe1 1.8744(19) . ?
O2 Fe1 1.890(2) . ?
Cl1 Fe1 2.2373(9) . ?
C41 Cl41 1.70(6) . ?
C41 Cl42 1.76(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C51 Cl52 1.79(7) . ?
C51 Cl51 1.77(8) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
 
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
N1 C1 C2 106.7(2) . . ?
N1 C1 H1A 110.4 . . ?
C2 C1 H1A 110.4 . . ?
N1 C1 H1B 110.4 . . ?
C2 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
N2 C2 C1 107.9(2) . . ?
N2 C2 H2A 110.1 . . ?
C1 C2 H2A 110.1 . . ?
N2 C2 H2B 110.1 . . ?
C1 C2 H2B 110.1 . . ?
H2A C2 H2B 108.4 . . ?
N1 C3 C4 124.7(3) . . ?
N1 C3 H3 117.6 . . ?
C4 C3 H3 117.6 . . ?
C9 C4 C5 120.0(3) . . ?
C9 C4 C3 117.5(3) . . ?
C5 C4 C3 122.5(3) . . ?
O1 C5 C6 120.0(2) . . ?
O1 C5 C4 120.6(2) . . ?
C6 C5 C4 119.3(3) . . ?
C7 C6 C5 117.5(3) . . ?
C7 C6 C10 121.8(2) . . ?
C5 C6 C10 120.7(2) . . ?
C6 C7 C8 124.6(3) . . ?
C6 C7 H7 117.7 . . ?
C8 C7 H7 117.7 . . ?
C9 C8 C7 116.7(3) . . ?
C9 C8 C14 120.7(3) . . ?
C7 C8 C14 122.6(3) . . ?
C8 C9 C4 121.8(3) . . ?
C8 C9 H9 119.1 . . ?
C4 C9 H9 119.1 . . ?
C13 C10 C6 112.0(2) . . ?
C13 C10 C12 106.7(2) . . ?
C6 C10 C12 111.4(2) . . ?
C13 C10 C11 107.9(2) . . ?
C6 C10 C11 109.1(2) . . ?
C12 C10 C11 109.6(2) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 C17 112.3(3) . . ?
C8 C14 C16 110.1(3) . . ?
C17 C14 C16 108.4(3) . . ?
C8 C14 C15 108.6(2) . . ?
C17 C14 C15 107.7(3) . . ?
C16 C14 C15 109.7(3) . . ?
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 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C18 C19 125.8(3) . . ?
N2 C18 H18 117.1 . . ?
C19 C18 H18 117.1 . . ?
C20 C19 C24 120.7(3) . . ?
C20 C19 C18 122.3(3) . . ?
C24 C19 C18 116.9(3) . . ?
O2 C20 C19 121.0(3) . . ?
O2 C20 C21 120.1(3) . . ?
C19 C20 C21 118.8(3) . . ?
C22 C21 C20 117.2(3) . . ?
C22 C21 C25 122.3(3) . . ?
C20 C21 C25 120.5(3) . . ?
C21 C22 C23 125.0(3) . . ?
C21 C22 H22 117.5 . . ?
C23 C22 H22 117.5 . . ?
C24 C23 C22 116.5(3) . . ?
C24 C23 C29 123.4(3) . . ?
C22 C23 C29 120.1(3) . . ?
C23 C24 C19 121.6(3) . . ?
C23 C24 H24 119.2 . . ?
C19 C24 H24 119.2 . . ?
C28 C25 C26 110.0(3) . . ?
C28 C25 C21 111.7(3) . . ?
C26 C25 C21 108.9(4) . . ?
C28 C25 C27 107.8(4) . . ?
C26 C25 C27 106.9(4) . . ?
C21 C25 C27 111.5(3) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C31 C29 C30 107.3(3) . . ?
C31 C29 C23 112.4(3) . . ?
C30 C29 C23 109.8(3) . . ?
C31 C29 C32 108.3(3) . . ?
C30 C29 C32 111.5(4) . . ?
C23 C29 C32 107.6(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C3 N1 C1 120.2(2) . . ?
C3 N1 Fe1 128.6(2) . . ?
C1 N1 Fe1 111.16(17) . . ?
C18 N2 C2 118.6(2) . . ?
C18 N2 Fe1 124.6(2) . . ?
C2 N2 Fe1 116.70(17) . . ?
C5 O1 Fe1 137.53(18) . . ?
C20 O2 Fe1 131.77(18) . . ?
O1 Fe1 O2 93.47(8) . . ?
O1 Fe1 N1 85.53(9) . . ?
O2 Fe1 N1 149.83(9) . . ?
O1 Fe1 N2 141.86(9) . . ?
O2 Fe1 N2 85.74(9) . . ?
N1 Fe1 N2 76.97(9) . . ?
O1 Fe1 Cl1 112.30(7) . . ?
O2 Fe1 Cl1 107.79(7) . . ?
N1 Fe1 Cl1 100.38(7) . . ?
N2 Fe1 Cl1 104.12(7) . . ?
Cl41 C41 Cl42 112(3) . . ?
Cl41 C41 H41A 109.1 . . ?
Cl42 C41 H41A 109.1 . . ?
Cl41 C41 H41B 109.1 . . ?
Cl42 C41 H41B 109.1 . . ?
H41A C41 H41B 107.8 . . ?
Cl52 C51 Cl51 108(4) . . ?
Cl52 C51 H51A 110.1 . . ?
Cl51 C51 H51A 110.1 . . ?
Cl52 C51 H51B 110.1 . . ?
Cl51 C51 H51B 110.1 . . ?
H51A C51 H51B 108.5 . . ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    0.352
_refine_diff_density_min   -0.400
_refine_diff_density_rms    0.073
