data_2005src1110
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 Dr. S. S. Turner
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          ?
_chemical_formula_sum
 'C45 H30 Fe N6 O S10 Zn'
_chemical_formula_weight          1112.57
 
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'
 'S'  'S'   0.1246   0.1234
 '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'
 'Zn'  'Zn'   0.2839   1.4301
 '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'
 
_symmetry_cell_setting            triclinic
_symmetry_space_group_name_H-M    P-1
_symmetry_space_group_name_hall   '-P 1'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, -y, -z'
 
_cell_length_a                    10.0588(11)
_cell_length_b                    15.0027(18)
_cell_length_c                    17.275(2)
_cell_angle_alpha                 67.078(6)
_cell_angle_beta                  78.350(7)
_cell_angle_gamma                 77.787(6)
_cell_volume                      2326.0(5)
_cell_formula_units_Z             2
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     8850
_cell_measurement_theta_min       2.910
_cell_measurement_theta_max       27.485
 
_exptl_crystal_description        Plate
_exptl_crystal_colour             'Dark Red'
_exptl_crystal_size_max           0.10
_exptl_crystal_size_mid           0.05
_exptl_crystal_size_min           0.02
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.589
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              1132
_exptl_absorpt_coefficient_mu     1.320
_exptl_absorpt_correction_type    multi-scan
_exptl_absorpt_correction_T_min   0.8793
_exptl_absorpt_correction_T_max   0.9741
_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    '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_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             42559
_diffrn_reflns_av_R_equivalents   0.3064
_diffrn_reflns_av_sigmaI/netI     0.3665
_diffrn_reflns_limit_h_min        -13
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -19
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        -22
_diffrn_reflns_limit_l_max        22
_diffrn_reflns_theta_min          3.33
_diffrn_reflns_theta_max          27.48
_reflns_number_total              10626
_reflns_number_gt                 4156
_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)+(0.1134P)²+16.8781P] 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          10626
_refine_ls_number_parameters      577
_refine_ls_number_restraints      367
_refine_ls_R_factor_all           0.3025
_refine_ls_R_factor_gt            0.1354
_refine_ls_wR_factor_ref          0.3269
_refine_ls_wR_factor_gt           0.2583
_refine_ls_goodness_of_fit_ref    1.014
_refine_ls_restrained_S_all       0.999
_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
Fe1 Fe 0.51071(16) 0.17778(12) 0.22780(10) 0.0258(4) Uani 1 1 d . . .
Zn1 Zn 0.06691(16) 0.71353(12) 0.32225(9) 0.0418(5) Uani 1 1 d . . .
C1 C 0.0920(13) 0.7192(10) 0.1435(8) 0.035(3) Uani 1 1 d U . .
C2 C -0.0051(13) 0.6632(9) 0.1854(8) 0.036(3) Uani 1 1 d U . .
C3 C -0.0129(12) 0.7031(11) 0.0248(9) 0.051(4) Uani 1 1 d U . .
S1 S 0.1959(3) 0.7638(3) 0.1870(2) 0.0439(9) Uani 1 1 d . . .
S2 S -0.0535(4) 0.6156(3) 0.2932(2) 0.0484(9) Uani 1 1 d . . .
S3 S -0.0925(4) 0.6357(3) 0.1200(2) 0.0479(9) Uani 1 1 d U . .
S4 S 0.1065(3) 0.7631(3) 0.0330(2) 0.0443(9) Uani 1 1 d U . .
S5 S -0.0475(4) 0.7078(4) -0.0684(3) 0.0677(13) Uani 1 1 d U . .
C6 C 0.0159(12) 0.8074(9) 0.4546(7) 0.034(3) Uani 1 1 d U . .
C7 C 0.1106(14) 0.7264(11) 0.4853(8) 0.044(3) Uani 1 1 d U . .
C8 C 0.0598(13) 0.8115(11) 0.5995(8) 0.043(3) Uani 1 1 d U . .
S6 S -0.0575(3) 0.8432(2) 0.36244(19) 0.0343(8) Uani 1 1 d . . .
S7 S 0.1859(4) 0.6409(3) 0.4392(2) 0.0599(12) Uani 1 1 d . . .
S8 S 0.1627(3) 0.7130(3) 0.5807(2) 0.0522(10) Uani 1 1 d . . .
S9 S -0.0369(3) 0.8792(3) 0.5173(2) 0.0408(8) Uani 1 1 d . . .
S10 S 0.0542(4) 0.8405(4) 0.6825(2) 0.0666(13) Uani 1 1 d U . .
C11 C 0.4139(12) 0.1853(10) 0.0709(8) 0.036(3) Uani 1 1 d U . .
H11 H 0.3681 0.1309 0.1055 0.043 Uiso 1 1 calc R . .
C12 C 0.4073(13) 0.2239(11) -0.0170(8) 0.043(3) Uani 1 1 d U . .
H12 H 0.3566 0.1959 -0.0401 0.051 Uiso 1 1 calc R . .
C13 C 0.4721(14) 0.3001(11) -0.0685(9) 0.050(4) Uani 1 1 d U . .
H13 H 0.4691 0.3252 -0.1279 0.060 Uiso 1 1 calc R . .
C14 C 0.5448(12) 0.3420(9) -0.0323(7) 0.036(3) Uani 1 1 d U . .
C15 C 0.5460(11) 0.3016(8) 0.0568(7) 0.029(3) Uani 1 1 d U . .
C16 C 0.6150(11) 0.3389(8) 0.0963(8) 0.028(3) Uani 1 1 d U . .
C17 C 0.6829(12) 0.4202(9) 0.0510(8) 0.037(3) Uani 1 1 d U . .
C18 C 0.7452(14) 0.4553(10) 0.0969(9) 0.044(3) Uani 1 1 d U . .
H18 H 0.7932 0.5098 0.0684 0.053 Uiso 1 1 calc R . .
C19 C 0.7362(14) 0.4108(10) 0.1819(9) 0.046(3) Uani 1 1 d U . .
H19 H 0.7773 0.4345 0.2135 0.055 Uiso 1 1 calc R . .
C20 C 0.6674(12) 0.3307(9) 0.2233(8) 0.035(3) Uani 1 1 d U . .
H20 H 0.6626 0.3007 0.2832 0.042 Uiso 1 1 calc R . .
C21 C 0.6145(14) 0.4233(11) -0.0763(8) 0.046(4) Uani 1 1 d U . .
H21 H 0.6131 0.4534 -0.1358 0.056 Uiso 1 1 calc R . .
C22 C 0.6827(13) 0.4611(11) -0.0403(9) 0.050(4) Uani 1 1 d U . .
H22 H 0.7308 0.5145 -0.0743 0.060 Uiso 1 1 calc R . .
N11 N 0.4818(9) 0.2221(7) 0.1075(6) 0.030(2) Uani 1 1 d U . .
N12 N 0.6076(9) 0.2939(7) 0.1826(6) 0.029(2) Uani 1 1 d U . .
C31 C 0.8027(13) 0.1039(12) 0.1773(8) 0.048(4) Uani 1 1 d U . .
H31 H 0.8259 0.1644 0.1719 0.057 Uiso 1 1 calc R . .
C32 C 0.9081(16) 0.0333(15) 0.1561(9) 0.074(6) Uani 1 1 d U . .
H32 H 0.9998 0.0464 0.1366 0.088 Uiso 1 1 calc R . .
C33 C 0.873(2) -0.0542(13) 0.1648(10) 0.073(6) Uani 1 1 d U . .
H33 H 0.9409 -0.1021 0.1511 0.087 Uiso 1 1 calc R . .
C34 C 0.7373(18) -0.0734(11) 0.1936(9) 0.059(4) Uani 1 1 d U . .
C35 C 0.6435(16) 0.0005(10) 0.2122(8) 0.044(3) Uani 1 1 d U . .
C36 C 0.5090(16) -0.0139(9) 0.2438(8) 0.040(3) Uani 1 1 d U . .
C37 C 0.461(2) -0.1029(10) 0.2567(9) 0.059(4) Uani 1 1 d U . .
C38 C 0.327(2) -0.1094(13) 0.2894(10) 0.071(5) Uani 1 1 d U . .
H38 H 0.2930 -0.1688 0.3023 0.085 Uiso 1 1 calc R . .
C39 C 0.2393(18) -0.0327(13) 0.3040(9) 0.061(5) Uani 1 1 d U . .
H39 H 0.1448 -0.0370 0.3238 0.074 Uiso 1 1 calc R . .
C40 C 0.2912(15) 0.0502(10) 0.2895(7) 0.044(4) Uani 1 1 d U . .
H40 H 0.2300 0.1022 0.3016 0.052 Uiso 1 1 calc R . .
C41 C 0.691(3) -0.1600(13) 0.2073(11) 0.087(6) Uani 1 1 d U . .
H41 H 0.7566 -0.2107 0.1958 0.104 Uiso 1 1 calc R . .
C42 C 0.561(3) -0.1770(12) 0.2359(11) 0.081(6) Uani 1 1 d U . .
H42 H 0.5357 -0.2371 0.2422 0.097 Uiso 1 1 calc R . .
N31 N 0.6759(11) 0.0880(9) 0.2037(6) 0.042(3) Uani 1 1 d U . .
N32 N 0.4210(11) 0.0638(8) 0.2596(6) 0.040(3) Uani 1 1 d U . .
C51 C 0.6357(14) 0.0816(11) 0.3904(8) 0.046(4) Uani 1 1 d U . .
H51 H 0.7028 0.0430 0.3646 0.055 Uiso 1 1 calc R . .
C52 C 0.6399(14) 0.0712(11) 0.4744(8) 0.050(4) Uani 1 1 d U . .
H52 H 0.7088 0.0244 0.5048 0.060 Uiso 1 1 calc R . .
C53 C 0.5489(14) 0.1257(11) 0.5131(9) 0.049(4) Uani 1 1 d U . .
H53 H 0.5553 0.1197 0.5690 0.058 Uiso 1 1 calc R . .
C54 C 0.4436(14) 0.1919(10) 0.4683(8) 0.041(3) Uani 1 1 d U . .
C55 C 0.4445(12) 0.1980(8) 0.3866(7) 0.029(3) Uani 1 1 d U . .
C56 C 0.3419(12) 0.2640(9) 0.3376(7) 0.032(3) Uani 1 1 d U . .
C57 C 0.2364(14) 0.3202(10) 0.3727(9) 0.046(3) Uani 1 1 d U . .
C58 C 0.1357(15) 0.3823(10) 0.3179(10) 0.059(5) Uani 1 1 d U . .
H58 H 0.0665 0.4270 0.3355 0.071 Uiso 1 1 calc R . .
C59 C 0.1415(14) 0.3760(11) 0.2409(9) 0.053(4) Uani 1 1 d U . .
H59 H 0.0721 0.4133 0.2062 0.063 Uiso 1 1 calc R . .
C60 C 0.2466(12) 0.3161(9) 0.2127(8) 0.039(3) Uani 1 1 d U . .
H60 H 0.2488 0.3151 0.1578 0.047 Uiso 1 1 calc R . .
C61 C 0.3376(15) 0.2547(11) 0.5001(8) 0.049(4) Uani 1 1 d U . .
H61 H 0.3367 0.2526 0.5559 0.059 Uiso 1 1 calc R . .
C62 C 0.2392(15) 0.3165(11) 0.4543(9) 0.054(4) Uani 1 1 d U . .
H62 H 0.1720 0.3575 0.4776 0.065 Uiso 1 1 calc R . .
N51 N 0.5383(8) 0.1451(7) 0.3464(5) 0.022(2) Uani 1 1 d U . .
N52 N 0.3449(9) 0.2598(7) 0.2583(6) 0.031(2) Uani 1 1 d U . .
C71 C 0.440(2) 0.4483(14) 0.6669(14) 0.100(7) Uani 1 1 d DU . .
C72 C 0.529(2) 0.5232(17) 0.6403(17) 0.128(9) Uani 1 1 d DU . .
H72A H 0.5442 0.5337 0.6902 0.192 Uiso 1 1 calc R . .
H72B H 0.4852 0.5844 0.6012 0.192 Uiso 1 1 calc R . .
H72C H 0.6170 0.5015 0.6118 0.192 Uiso 1 1 calc R . .
C73 C 0.3988(19) 0.4260(15) 0.6016(10) 0.083(6) Uani 1 1 d DU . .
H73A H 0.3374 0.3763 0.6278 0.124 Uiso 1 1 calc R . .
H73B H 0.4804 0.4010 0.5700 0.124 Uiso 1 1 calc R . .
H73C H 0.3509 0.4855 0.5627 0.124 Uiso 1 1 calc R . .
O71 O 0.4056(16) 0.4099(10) 0.7424(9) 0.102(4) Uani 1 1 d U . .
 
 
_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
Fe1 N32 1.939(11) . ?
Fe1 N52 1.963(9) . ?
Fe1 N51 1.976(9) . ?
Fe1 N11 1.983(9) . ?
Fe1 N12 1.987(10) . ?
Fe1 N31 1.990(10) . ?
Zn1 S7 2.327(4) . ?
Zn1 S2 2.335(4) . ?
Zn1 S6 2.346(4) . ?
Zn1 S1 2.351(4) . ?
C1 C2 1.331(18) . ?
C1 S4 1.747(12) . ?
C1 S1 1.763(13) . ?
C2 S2 1.721(13) . ?
C2 S3 1.770(13) . ?
C3 S5 1.687(14) . ?
C3 S3 1.699(16) . ?
C3 S4 1.702(15) . ?
C6 C7 1.369(17) . ?
C6 S6 1.736(12) . ?
C6 S9 1.746(13) . ?
C7 S7 1.729(14) . ?
C7 S8 1.755(13) . ?
C8 S10 1.640(13) . ?
C8 S8 1.719(15) . ?
C8 S9 1.735(13) . ?
C11 N11 1.333(15) . ?
C11 C12 1.408(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.346(19) . ?
C12 H12 0.9500 . ?
C13 C14 1.416(19) . ?
C13 H13 0.9500 . ?
C14 C21 1.407(19) . ?
C14 C15 1.419(16) . ?
C15 N11 1.375(14) . ?
C15 C16 1.383(16) . ?
C16 N12 1.370(15) . ?
C16 C17 1.399(16) . ?
C17 C18 1.401(18) . ?
C17 C22 1.452(18) . ?
C18 C19 1.348(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(17) . ?
C19 H19 0.9500 . ?
C20 N12 1.332(15) . ?
C20 H20 0.9500 . ?
C21 C22 1.34(2) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C31 N31 1.303(16) . ?
C31 C32 1.43(2) . ?
C31 H31 0.9500 . ?
C32 C33 1.38(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.40(2) . ?
C33 H33 0.9500 . ?
C34 C41 1.39(3) . ?
C34 C35 1.392(19) . ?
C35 N31 1.364(17) . ?
C35 C36 1.38(2) . ?
C36 N32 1.391(17) . ?
C36 C37 1.44(2) . ?
C37 C38 1.36(2) . ?
C37 C42 1.44(2) . ?
C38 C39 1.37(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.364(19) . ?
C39 H39 0.9500 . ?
C40 N32 1.331(16) . ?
C40 H40 0.9500 . ?
C41 C42 1.34(3) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C51 N51 1.336(15) . ?
C51 C52 1.408(17) . ?
C51 H51 0.9500 . ?
C52 C53 1.35(2) . ?
C52 H52 0.9500 . ?
C53 C54 1.412(18) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(17) . ?
C54 C61 1.439(18) . ?
C55 N51 1.361(15) . ?
C55 C56 1.425(16) . ?
C56 N52 1.389(15) . ?
C56 C57 1.401(18) . ?
C57 C62 1.40(2) . ?
C57 C58 1.45(2) . ?
C58 C59 1.36(2) . ?
C58 H58 0.9500 . ?
C59 C60 1.377(19) . ?
C59 H59 0.9500 . ?
C60 N52 1.325(14) . ?
C60 H60 0.9500 . ?
C61 C62 1.35(2) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C71 O71 1.21(2) . ?
C71 C73 1.448(18) . ?
C71 C72 1.460(17) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 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
N32 Fe1 N52 94.7(5) . . ?
N32 Fe1 N51 91.6(4) . . ?
N52 Fe1 N51 82.9(4) . . ?
N32 Fe1 N11 92.5(4) . . ?
N52 Fe1 N11 94.3(4) . . ?
N51 Fe1 N11 175.3(4) . . ?
N32 Fe1 N12 173.7(4) . . ?
N52 Fe1 N12 88.6(4) . . ?
N51 Fe1 N12 94.2(4) . . ?
N11 Fe1 N12 81.9(4) . . ?
N32 Fe1 N31 82.9(5) . . ?
N52 Fe1 N31 176.5(4) . . ?
N51 Fe1 N31 94.6(4) . . ?
N11 Fe1 N31 88.3(4) . . ?
N12 Fe1 N31 94.1(5) . . ?
S7 Zn1 S2 117.57(16) . . ?
S7 Zn1 S6 95.68(13) . . ?
S2 Zn1 S6 118.58(14) . . ?
S7 Zn1 S1 117.77(15) . . ?
S2 Zn1 S1 94.96(13) . . ?
S6 Zn1 S1 113.95(14) . . ?
C2 C1 S4 116.3(9) . . ?
C2 C1 S1 127.2(10) . . ?
S4 C1 S1 116.2(8) . . ?
C1 C2 S2 127.9(10) . . ?
C1 C2 S3 114.5(9) . . ?
S2 C2 S3 117.6(8) . . ?
S5 C3 S3 122.8(9) . . ?
S5 C3 S4 123.7(9) . . ?
S3 C3 S4 113.5(8) . . ?
C1 S1 Zn1 93.1(4) . . ?
C2 S2 Zn1 94.2(5) . . ?
C3 S3 C2 97.8(7) . . ?
C3 S4 C1 97.7(7) . . ?
C7 C6 S6 126.7(10) . . ?
C7 C6 S9 115.4(9) . . ?
S6 C6 S9 117.8(7) . . ?
C6 C7 S7 127.6(10) . . ?
C6 C7 S8 114.4(10) . . ?
S7 C7 S8 118.0(8) . . ?
S10 C8 S8 125.3(8) . . ?
S10 C8 S9 123.7(9) . . ?
S8 C8 S9 110.9(7) . . ?
C6 S6 Zn1 94.8(5) . . ?
C7 S7 Zn1 95.1(4) . . ?
C8 S8 C7 99.8(6) . . ?
C8 S9 C6 99.3(6) . . ?
N11 C11 C12 122.5(12) . . ?
N11 C11 H11 118.7 . . ?
C12 C11 H11 118.7 . . ?
C13 C12 C11 120.8(12) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
C12 C13 C14 118.6(12) . . ?
C12 C13 H13 120.7 . . ?
C14 C13 H13 120.7 . . ?
C21 C14 C13 126.1(12) . . ?
C21 C14 C15 115.5(12) . . ?
C13 C14 C15 118.4(12) . . ?
N11 C15 C16 116.9(10) . . ?
N11 C15 C14 121.6(11) . . ?
C16 C15 C14 121.5(11) . . ?
N12 C16 C15 115.8(10) . . ?
N12 C16 C17 122.3(11) . . ?
C15 C16 C17 121.8(11) . . ?
C18 C17 C16 117.8(12) . . ?
C18 C17 C22 125.4(12) . . ?
C16 C17 C22 116.8(12) . . ?
C19 C18 C17 119.2(12) . . ?
C19 C18 H18 120.4 . . ?
C17 C18 H18 120.4 . . ?
C18 C19 C20 120.4(12) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
N12 C20 C19 122.7(11) . . ?
N12 C20 H20 118.7 . . ?
C19 C20 H20 118.7 . . ?
C22 C21 C14 124.7(12) . . ?
C22 C21 H21 117.6 . . ?
C14 C21 H21 117.6 . . ?
C21 C22 C17 119.7(13) . . ?
C21 C22 H22 120.2 . . ?
C17 C22 H22 120.2 . . ?
C11 N11 C15 118.0(10) . . ?
C11 N11 Fe1 129.7(9) . . ?
C15 N11 Fe1 112.3(8) . . ?
C20 N12 C16 117.5(10) . . ?
C20 N12 Fe1 129.6(8) . . ?
C16 N12 Fe1 112.9(7) . . ?
N31 C31 C32 122.3(16) . . ?
N31 C31 H31 118.9 . . ?
C32 C31 H31 118.9 . . ?
C33 C32 C31 118.0(17) . . ?
C33 C32 H32 121.0 . . ?
C31 C32 H32 121.0 . . ?
C32 C33 C34 120.9(15) . . ?
C32 C33 H33 119.6 . . ?
C34 C33 H33 119.6 . . ?
C41 C34 C35 118.3(18) . . ?
C41 C34 C33 125.6(17) . . ?
C35 C34 C33 116.1(16) . . ?
N31 C35 C36 116.1(12) . . ?
N31 C35 C34 124.1(15) . . ?
C36 C35 C34 119.7(15) . . ?
C35 C36 N32 116.4(12) . . ?
C35 C36 C37 122.2(14) . . ?
N32 C36 C37 121.4(15) . . ?
C38 C37 C36 116.9(16) . . ?
C38 C37 C42 126.9(17) . . ?
C36 C37 C42 116.1(18) . . ?
C37 C38 C39 121.7(15) . . ?
C37 C38 H38 119.1 . . ?
C39 C38 H38 119.1 . . ?
C40 C39 C38 118.4(16) . . ?
C40 C39 H39 120.8 . . ?
C38 C39 H39 120.8 . . ?
N32 C40 C39 125.0(16) . . ?
N32 C40 H40 117.5 . . ?
C39 C40 H40 117.5 . . ?
C42 C41 C34 124.4(18) . . ?
C42 C41 H41 117.8 . . ?
C34 C41 H41 117.8 . . ?
C41 C42 C37 119.3(18) . . ?
C41 C42 H42 120.4 . . ?
C37 C42 H42 120.4 . . ?
C31 N31 C35 118.6(13) . . ?
C31 N31 Fe1 129.5(11) . . ?
C35 N31 Fe1 111.8(9) . . ?
C40 N32 C36 116.4(12) . . ?
C40 N32 Fe1 131.1(10) . . ?
C36 N32 Fe1 112.4(9) . . ?
N51 C51 C52 120.7(13) . . ?
N51 C51 H51 119.6 . . ?
C52 C51 H51 119.6 . . ?
C53 C52 C51 121.8(13) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
C52 C53 C54 118.3(12) . . ?
C52 C53 H53 120.8 . . ?
C54 C53 H53 120.8 . . ?
C55 C54 C53 117.0(12) . . ?
C55 C54 C61 117.4(12) . . ?
C53 C54 C61 125.6(12) . . ?
N51 C55 C54 125.0(11) . . ?
N51 C55 C56 115.1(10) . . ?
C54 C55 C56 119.9(12) . . ?
N52 C56 C57 123.2(11) . . ?
N52 C56 C55 115.7(10) . . ?
C57 C56 C55 120.7(12) . . ?
C62 C57 C56 119.0(13) . . ?
C62 C57 C58 125.0(13) . . ?
C56 C57 C58 115.9(13) . . ?
C59 C58 C57 119.1(12) . . ?
C59 C58 H58 120.5 . . ?
C57 C58 H58 120.5 . . ?
C58 C59 C60 120.8(13) . . ?
C58 C59 H59 119.6 . . ?
C60 C59 H59 119.6 . . ?
N52 C60 C59 123.2(13) . . ?
N52 C60 H60 118.4 . . ?
C59 C60 H60 118.4 . . ?
C62 C61 C54 123.0(13) . . ?
C62 C61 H61 118.5 . . ?
C54 C61 H61 118.5 . . ?
C61 C62 C57 119.8(14) . . ?
C61 C62 H62 120.1 . . ?
C57 C62 H62 120.1 . . ?
C51 N51 C55 117.1(10) . . ?
C51 N51 Fe1 129.5(8) . . ?
C55 N51 Fe1 113.4(7) . . ?
C60 N52 C56 117.6(10) . . ?
C60 N52 Fe1 130.0(9) . . ?
C56 N52 Fe1 112.1(7) . . ?
O71 C71 C73 125.2(15) . . ?
O71 C71 C72 117.0(18) . . ?
C73 C71 C72 117.9(18) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
 
_diffrn_measured_fraction_theta_max    0.997
_diffrn_reflns_theta_full              27.48
_diffrn_measured_fraction_theta_full   0.997
_refine_diff_density_max    1.748
_refine_diff_density_min   -0.797
_refine_diff_density_rms    0.155
