# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ksk201
_database_code_depnum_ccdc_archive 'CCDC 1440374'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C32 H26 Fe2 N2'
_chemical_formula_sum            'C32 H26 Fe2 N2'
_chemical_formula_weight         550.25
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   5.88015(11)
_cell_length_b                   17.9392(4)
_cell_length_c                   22.8765(4)
_cell_angle_alpha                90
_cell_angle_beta                 94.5340(15)
_cell_angle_gamma                90
_cell_volume                     2405.58(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13024
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      76.3390
_cell_measurement_theta_min      3.1110
_shelx_estimated_absorpt_T_max   0.759
_shelx_estimated_absorpt_T_min   0.187
_exptl_absorpt_coefficient_mu    9.850
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.278
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1136
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.056
_exptl_crystal_size_min          0.030
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            32178
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.057
_diffrn_reflns_theta_min         3.134
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   micro-source
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4703
_reflns_number_total             5084
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'UCSF Chimera (Petterssen et al. 2004)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_refine_diff_density_max         0.674
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         5084
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0502
_refine_ls_R_factor_gt           0.0469
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0849P)²+1.6794P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1292
_refine_special_details          ?
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.28304(6) 0.02153(2) 0.16847(2) 0.02185(13) Uani 1 1 d . . . . .
Fe2 Fe 1.42663(6) 0.21565(2) 0.47130(2) 0.01827(13) Uani 1 1 d . . . . .
N1 N 0.7852(3) 0.30312(12) 0.17344(9) 0.0201(4) Uani 1 1 d . . . . .
N2 N 1.1993(3) 0.32492(11) 0.24171(9) 0.0199(4) Uani 1 1 d . . . . .
C1 C 0.3408(4) 0.12440(13) 0.20825(10) 0.0192(4) Uani 1 1 d . . . . .
C2 C 0.1121(4) 0.11830(14) 0.18091(11) 0.0233(5) Uani 1 1 d . . . . .
H2 H 0.0464 0.1490 0.1502 0.028 Uiso 1 1 calc R U . . .
C3 C 0.0018(4) 0.05814(15) 0.20795(13) 0.0283(5) Uani 1 1 d . . . . .
H3 H -0.1514 0.0424 0.1991 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1618(5) 0.02573(14) 0.25061(12) 0.0281(6) Uani 1 1 d . . . . .
H4 H 0.1340 -0.0157 0.2750 0.034 Uiso 1 1 calc R U . . .
C5 C 0.3697(4) 0.06588(14) 0.25047(11) 0.0229(5) Uani 1 1 d . . . . .
H5 H 0.5053 0.0555 0.2745 0.027 Uiso 1 1 calc R U . . .
C6 C 0.5154(5) 0.00256(17) 0.10737(12) 0.0300(6) Uani 1 1 d . . . . .
H6 H 0.6426 0.0331 0.1005 0.036 Uiso 1 1 calc R U . . .
C7 C 0.2940(6) 0.00977(19) 0.07916(13) 0.0374(7) Uani 1 1 d . . . . .
H7 H 0.2465 0.0457 0.0502 0.045 Uiso 1 1 calc R U . . .
C8 C 0.1565(5) -0.0457(2) 0.10165(16) 0.0437(8) Uani 1 1 d . . . . .
H8 H -0.0008 -0.0536 0.0905 0.052 Uiso 1 1 calc R U . . .
C9 C 0.2922(6) -0.08828(16) 0.14406(17) 0.0400(7) Uani 1 1 d . . . . .
H9 H 0.2422 -0.1294 0.1658 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5173(5) -0.05752(15) 0.14770(13) 0.0293(6) Uani 1 1 d . . . . .
H10 H 0.6444 -0.0742 0.1725 0.035 Uiso 1 1 calc R U . . .
C11 C 0.5006(4) 0.18293(13) 0.19651(10) 0.0197(4) Uani 1 1 d . . . . .
H11 H 0.4750 0.2100 0.1609 0.024 Uiso 1 1 calc R U . . .
C12 C 0.6827(4) 0.20130(13) 0.23277(10) 0.0189(4) Uani 1 1 d . . . . .
H12 H 0.7104 0.1743 0.2683 0.023 Uiso 1 1 calc R U . . .
C13 C 0.8402(4) 0.26113(13) 0.21988(10) 0.0183(4) Uani 1 1 d . . . . .
C14 C 0.9358(4) 0.35645(13) 0.15919(10) 0.0192(4) Uani 1 1 d . . . . .
C15 C 0.8831(4) 0.40248(14) 0.10990(11) 0.0229(5) Uani 1 1 d . . . . .
H15 H 0.7415 0.3968 0.0873 0.028 Uiso 1 1 calc R U . . .
C16 C 1.0359(5) 0.45532(14) 0.09453(10) 0.0244(5) Uani 1 1 d . . . . .
H16 H 0.9995 0.4860 0.0612 0.029 Uiso 1 1 calc R U . . .
C17 C 1.2480(5) 0.46467(14) 0.12790(11) 0.0249(5) Uani 1 1 d . . . . .
H17 H 1.3528 0.5013 0.1167 0.030 Uiso 1 1 calc R U . . .
C18 C 1.3020(4) 0.42107(15) 0.17616(11) 0.0229(5) Uani 1 1 d . . . . .
H18 H 1.4445 0.4274 0.1982 0.027 Uiso 1 1 calc R U . . .
C19 C 1.1460(4) 0.36654(13) 0.19334(10) 0.0194(4) Uani 1 1 d . . . . .
C20 C 1.0545(4) 0.27241(13) 0.25530(10) 0.0184(4) Uani 1 1 d . . . . .
C21 C 1.1229(4) 0.22507(14) 0.30626(10) 0.0202(5) Uani 1 1 d . . . . .
H21 H 1.0210 0.1877 0.3177 0.024 Uiso 1 1 calc R U . . .
C22 C 1.3247(4) 0.23332(14) 0.33688(10) 0.0195(4) Uani 1 1 d . . . . .
H22 H 1.4177 0.2738 0.3265 0.023 Uiso 1 1 calc R U . . .
C23 C 1.4138(4) 0.18560(14) 0.38469(10) 0.0202(5) Uani 1 1 d . . . . .
C24 C 1.2921(4) 0.13250(14) 0.41753(10) 0.0222(5) Uani 1 1 d . . . . .
H24 H 1.1354 0.1199 0.4105 0.027 Uiso 1 1 calc R U . . .
C25 C 1.4462(5) 0.10191(14) 0.46242(11) 0.0245(5) Uani 1 1 d . . . . .
H25 H 1.4103 0.0656 0.4905 0.029 Uiso 1 1 calc R U . . .
C26 C 1.6648(4) 0.13554(15) 0.45764(11) 0.0242(5) Uani 1 1 d . . . . .
H26 H 1.7996 0.1252 0.4820 0.029 Uiso 1 1 calc R U . . .
C27 C 1.6455(4) 0.18710(15) 0.41017(10) 0.0216(5) Uani 1 1 d . . . . .
H27 H 1.7649 0.2173 0.3975 0.026 Uiso 1 1 calc R U . . .
C28 C 1.2743(7) 0.31745(18) 0.47391(14) 0.0424(8) Uani 1 1 d . . . . .
H28 H 1.2069 0.3438 0.4410 0.051 Uiso 1 1 calc R U . . .
C29 C 1.1608(5) 0.2657(2) 0.50857(15) 0.0412(8) Uani 1 1 d . . . . .
H29 H 1.0047 0.2518 0.5031 0.049 Uiso 1 1 calc R U . . .
C30 C 1.3235(5) 0.23863(17) 0.55294(11) 0.0300(6) Uani 1 1 d . . . . .
H30 H 1.2956 0.2031 0.5824 0.036 Uiso 1 1 calc R U . . .
C31 C 1.5341(5) 0.27401(15) 0.54536(11) 0.0260(5) Uani 1 1 d . . . . .
H31 H 1.6726 0.2663 0.5689 0.031 Uiso 1 1 calc R U . . .
C32 C 1.5032(6) 0.32309(15) 0.49653(13) 0.0329(6) Uani 1 1 d . . . . .
H32 H 1.6167 0.3541 0.4818 0.040 Uiso 1 1 calc R 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 C1 2.074(2) . ?
Fe1 C2 2.037(2) . ?
Fe1 C3 2.054(3) . ?
Fe1 C4 2.063(3) . ?
Fe1 C5 2.064(2) . ?
Fe1 C6 2.059(3) . ?
Fe1 C7 2.060(3) . ?
Fe1 C8 2.041(3) . ?
Fe1 C9 2.049(3) . ?
Fe1 C10 2.059(3) . ?
Fe2 C23 2.049(2) . ?
Fe2 C24 2.052(2) . ?
Fe2 C25 2.055(3) . ?
Fe2 C26 2.048(2) . ?
Fe2 C27 2.039(2) . ?
Fe2 C28 2.037(3) . ?
Fe2 C29 2.047(3) . ?
Fe2 C30 2.050(2) . ?
Fe2 C31 2.049(2) . ?
Fe2 C32 2.052(3) . ?
N1 C13 1.321(3) . ?
N1 C14 1.361(3) . ?
N2 C19 1.351(3) . ?
N2 C20 1.323(3) . ?
C1 C2 1.442(3) . ?
C1 C5 1.427(3) . ?
C1 C11 1.448(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.426(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.425(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.419(4) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.413(4) . ?
C6 C10 1.418(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.405(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.428(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.431(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C11 C12 1.342(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.463(3) . ?
C13 C20 1.457(3) . ?
C14 C15 1.412(3) . ?
C14 C19 1.420(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.420(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.370(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.418(3) . ?
C20 C21 1.473(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.338(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.454(3) . ?
C23 C24 1.438(3) . ?
C23 C27 1.439(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.425(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.432(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.424(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C28 C29 1.421(6) . ?
C28 C32 1.407(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.424(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.414(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.423(4) . ?
C32 H32 0.9500 . ?

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
C2 Fe1 C1 41.05(9) . . ?
C2 Fe1 C3 40.78(11) . . ?
C2 Fe1 C4 68.39(10) . . ?
C2 Fe1 C5 68.51(10) . . ?
C2 Fe1 C6 126.65(12) . . ?
C2 Fe1 C7 106.27(12) . . ?
C2 Fe1 C8 116.97(12) . . ?
C2 Fe1 C9 151.77(12) . . ?
C2 Fe1 C10 164.97(11) . . ?
C3 Fe1 C1 68.42(10) . . ?
C3 Fe1 C4 40.49(12) . . ?
C3 Fe1 C5 68.07(11) . . ?
C3 Fe1 C6 162.20(12) . . ?
C3 Fe1 C7 123.93(12) . . ?
C3 Fe1 C10 153.97(12) . . ?
C4 Fe1 C1 67.93(10) . . ?
C4 Fe1 C5 40.22(10) . . ?
C5 Fe1 C1 40.36(10) . . ?
C6 Fe1 C1 110.52(11) . . ?
C6 Fe1 C4 156.94(12) . . ?
C6 Fe1 C5 123.46(11) . . ?
C6 Fe1 C7 40.12(12) . . ?
C6 Fe1 C10 40.29(12) . . ?
C7 Fe1 C1 120.63(12) . . ?
C7 Fe1 C4 161.28(13) . . ?
C7 Fe1 C5 156.35(13) . . ?
C8 Fe1 C1 153.12(13) . . ?
C8 Fe1 C3 105.05(12) . . ?
C8 Fe1 C4 124.88(14) . . ?
C8 Fe1 C5 163.27(14) . . ?
C8 Fe1 C6 67.42(13) . . ?
C8 Fe1 C7 40.07(15) . . ?
C8 Fe1 C9 40.86(16) . . ?
C8 Fe1 C10 68.35(12) . . ?
C9 Fe1 C1 165.48(13) . . ?
C9 Fe1 C3 117.81(12) . . ?
C9 Fe1 C4 107.56(12) . . ?
C9 Fe1 C5 127.47(13) . . ?
C9 Fe1 C6 67.85(12) . . ?
C9 Fe1 C7 68.14(14) . . ?
C9 Fe1 C10 40.76(12) . . ?
C10 Fe1 C1 128.67(10) . . ?
C10 Fe1 C4 121.41(12) . . ?
C10 Fe1 C5 110.72(11) . . ?
C10 Fe1 C7 68.07(12) . . ?
C23 Fe2 C24 41.07(10) . . ?
C23 Fe2 C25 68.97(10) . . ?
C23 Fe2 C30 160.51(11) . . ?
C23 Fe2 C32 120.64(11) . . ?
C24 Fe2 C25 40.60(10) . . ?
C26 Fe2 C23 68.97(10) . . ?
C26 Fe2 C24 68.53(10) . . ?
C26 Fe2 C25 40.85(11) . . ?
C26 Fe2 C30 122.34(11) . . ?
C26 Fe2 C31 108.35(11) . . ?
C26 Fe2 C32 124.38(13) . . ?
C27 Fe2 C23 41.22(10) . . ?
C27 Fe2 C24 68.93(10) . . ?
C27 Fe2 C25 68.87(11) . . ?
C27 Fe2 C26 40.79(10) . . ?
C27 Fe2 C29 160.08(13) . . ?
C27 Fe2 C30 157.39(11) . . ?
C27 Fe2 C31 121.69(11) . . ?
C27 Fe2 C32 107.00(12) . . ?
C28 Fe2 C23 106.36(11) . . ?
C28 Fe2 C24 121.33(12) . . ?
C28 Fe2 C25 157.14(14) . . ?
C28 Fe2 C26 160.27(15) . . ?
C28 Fe2 C27 123.23(13) . . ?
C28 Fe2 C29 40.73(16) . . ?
C28 Fe2 C30 68.33(13) . . ?
C28 Fe2 C31 67.99(12) . . ?
C28 Fe2 C32 40.25(14) . . ?
C29 Fe2 C23 123.20(12) . . ?
C29 Fe2 C24 107.34(12) . . ?
C29 Fe2 C25 121.85(14) . . ?
C29 Fe2 C26 157.77(14) . . ?
C29 Fe2 C30 40.69(13) . . ?
C29 Fe2 C31 68.10(12) . . ?
C29 Fe2 C32 68.19(14) . . ?
C30 Fe2 C24 124.36(11) . . ?
C30 Fe2 C25 108.21(11) . . ?
C30 Fe2 C32 68.23(12) . . ?
C31 Fe2 C23 156.86(11) . . ?
C31 Fe2 C24 161.16(11) . . ?
C31 Fe2 C25 124.97(11) . . ?
C31 Fe2 C30 40.37(11) . . ?
C31 Fe2 C32 40.61(12) . . ?
C32 Fe2 C24 156.53(12) . . ?
C32 Fe2 C25 161.42(12) . . ?
C13 N1 C14 118.1(2) . . ?
C20 N2 C19 118.3(2) . . ?
C2 C1 Fe1 68.12(13) . . ?
C2 C1 C11 124.8(2) . . ?
C5 C1 Fe1 69.46(14) . . ?
C5 C1 C2 107.1(2) . . ?
C5 C1 C11 127.9(2) . . ?
C11 C1 Fe1 130.55(17) . . ?
Fe1 C2 H2 124.6 . . ?
C1 C2 Fe1 70.83(13) . . ?
C1 C2 H2 126.0 . . ?
C3 C2 Fe1 70.24(14) . . ?
C3 C2 C1 108.1(2) . . ?
C3 C2 H2 126.0 . . ?
Fe1 C3 H3 126.4 . . ?
C2 C3 Fe1 68.98(14) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 70.10(15) . . ?
C4 C3 C2 107.9(2) . . ?
C4 C3 H3 126.0 . . ?
Fe1 C4 H4 126.4 . . ?
C3 C4 Fe1 69.40(15) . . ?
C3 C4 H4 125.9 . . ?
C5 C4 Fe1 69.92(15) . . ?
C5 C4 C3 108.3(2) . . ?
C5 C4 H4 125.9 . . ?
Fe1 C5 H5 125.8 . . ?
C1 C5 Fe1 70.18(13) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 Fe1 69.85(15) . . ?
C4 C5 C1 108.6(2) . . ?
C4 C5 H5 125.7 . . ?
Fe1 C6 H6 126.3 . . ?
C7 C6 Fe1 70.00(17) . . ?
C7 C6 H6 125.5 . . ?
C7 C6 C10 109.1(3) . . ?
C10 C6 Fe1 69.86(15) . . ?
C10 C6 H6 125.5 . . ?
Fe1 C7 H7 126.3 . . ?
C6 C7 Fe1 69.88(16) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 Fe1 69.23(18) . . ?
C8 C7 C6 107.7(3) . . ?
C8 C7 H7 126.2 . . ?
Fe1 C8 H8 125.4 . . ?
C7 C8 Fe1 70.70(17) . . ?
C7 C8 H8 125.6 . . ?
C7 C8 C9 108.7(3) . . ?
C9 C8 Fe1 69.89(17) . . ?
C9 C8 H8 125.6 . . ?
Fe1 C9 H9 126.0 . . ?
C8 C9 Fe1 69.25(17) . . ?
C8 C9 H9 126.3 . . ?
C8 C9 C10 107.3(3) . . ?
C10 C9 Fe1 69.97(15) . . ?
C10 C9 H9 126.3 . . ?
Fe1 C10 H10 126.0 . . ?
C6 C10 Fe1 69.85(15) . . ?
C6 C10 C9 107.2(3) . . ?
C6 C10 H10 126.4 . . ?
C9 C10 Fe1 69.27(15) . . ?
C9 C10 H10 126.4 . . ?
C1 C11 H11 117.9 . . ?
C12 C11 C1 124.1(2) . . ?
C12 C11 H11 117.9 . . ?
C11 C12 H12 118.6 . . ?
C11 C12 C13 122.8(2) . . ?
C13 C12 H12 118.6 . . ?
N1 C13 C12 117.5(2) . . ?
N1 C13 C20 120.9(2) . . ?
C20 C13 C12 121.5(2) . . ?
N1 C14 C15 119.8(2) . . ?
N1 C14 C19 120.8(2) . . ?
C15 C14 C19 119.4(2) . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.1(2) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.9 . . ?
C18 C17 C16 120.2(2) . . ?
C18 C17 H17 119.9 . . ?
C17 C18 H18 119.9 . . ?
C17 C18 C19 120.2(2) . . ?
C19 C18 H18 119.9 . . ?
N2 C19 C14 121.0(2) . . ?
N2 C19 C18 119.7(2) . . ?
C18 C19 C14 119.3(2) . . ?
N2 C20 C13 120.8(2) . . ?
N2 C20 C21 117.1(2) . . ?
C13 C20 C21 122.0(2) . . ?
C20 C21 H21 119.1 . . ?
C22 C21 C20 121.8(2) . . ?
C22 C21 H21 119.1 . . ?
C21 C22 H22 117.2 . . ?
C21 C22 C23 125.5(2) . . ?
C23 C22 H22 117.2 . . ?
C22 C23 Fe2 123.79(17) . . ?
C24 C23 Fe2 69.58(13) . . ?
C24 C23 C22 128.2(2) . . ?
C24 C23 C27 107.2(2) . . ?
C27 C23 Fe2 69.03(13) . . ?
C27 C23 C22 124.6(2) . . ?
Fe2 C24 H24 126.7 . . ?
C23 C24 Fe2 69.35(13) . . ?
C23 C24 H24 125.8 . . ?
C25 C24 Fe2 69.81(14) . . ?
C25 C24 C23 108.5(2) . . ?
C25 C24 H24 125.8 . . ?
Fe2 C25 H25 126.6 . . ?
C24 C25 Fe2 69.59(14) . . ?
C24 C25 H25 126.1 . . ?
C24 C25 C26 107.8(2) . . ?
C26 C25 Fe2 69.31(14) . . ?
C26 C25 H25 126.1 . . ?
Fe2 C26 H26 126.6 . . ?
C25 C26 Fe2 69.84(14) . . ?
C25 C26 H26 125.8 . . ?
C27 C26 Fe2 69.28(14) . . ?
C27 C26 C25 108.3(2) . . ?
C27 C26 H26 125.8 . . ?
Fe2 C27 H27 126.0 . . ?
C23 C27 Fe2 69.75(13) . . ?
C23 C27 H27 125.9 . . ?
C26 C27 Fe2 69.93(14) . . ?
C26 C27 C23 108.2(2) . . ?
C26 C27 H27 125.9 . . ?
Fe2 C28 H28 125.5 . . ?
C29 C28 Fe2 70.00(17) . . ?
C29 C28 H28 125.7 . . ?
C32 C28 Fe2 70.44(16) . . ?
C32 C28 H28 125.7 . . ?
C32 C28 C29 108.6(3) . . ?
Fe2 C29 H29 126.3 . . ?
C28 C29 Fe2 69.27(17) . . ?
C28 C29 H29 126.2 . . ?
C28 C29 C30 107.6(3) . . ?
C30 C29 Fe2 69.81(15) . . ?
C30 C29 H29 126.2 . . ?
Fe2 C30 H30 126.2 . . ?
C29 C30 Fe2 69.51(16) . . ?
C29 C30 H30 126.1 . . ?
C31 C30 Fe2 69.75(14) . . ?
C31 C30 C29 107.8(3) . . ?
C31 C30 H30 126.1 . . ?
Fe2 C31 H31 126.1 . . ?
C30 C31 Fe2 69.89(14) . . ?
C30 C31 H31 125.8 . . ?
C30 C31 C32 108.4(3) . . ?
C32 C31 Fe2 69.81(15) . . ?
C32 C31 H31 125.8 . . ?
Fe2 C32 H32 126.5 . . ?
C28 C32 Fe2 69.31(17) . . ?
C28 C32 C31 107.7(3) . . ?
C28 C32 H32 126.2 . . ?
C31 C32 Fe2 69.58(15) . . ?
C31 C32 H32 126.2 . . ?

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
Fe1 C1 C2 C3 60.66(17) . . . . ?
Fe1 C1 C5 C4 -59.52(18) . . . . ?
Fe1 C1 C11 C12 -110.5(3) . . . . ?
Fe1 C2 C3 C4 59.51(18) . . . . ?
Fe1 C3 C4 C5 59.31(18) . . . . ?
Fe1 C4 C5 C1 59.72(17) . . . . ?
Fe1 C6 C7 C8 -59.1(2) . . . . ?
Fe1 C6 C10 C9 59.46(19) . . . . ?
Fe1 C7 C8 C9 -59.8(2) . . . . ?
Fe1 C8 C9 C10 -59.9(2) . . . . ?
Fe1 C9 C10 C6 -59.83(19) . . . . ?
Fe2 C23 C24 C25 -59.00(17) . . . . ?
Fe2 C23 C27 C26 59.58(17) . . . . ?
Fe2 C24 C25 C26 -58.96(17) . . . . ?
Fe2 C25 C26 C27 -58.77(17) . . . . ?
Fe2 C26 C27 C23 -59.47(16) . . . . ?
Fe2 C28 C29 C30 59.5(2) . . . . ?
Fe2 C28 C32 C31 -59.23(18) . . . . ?
Fe2 C29 C30 C31 59.49(19) . . . . ?
Fe2 C30 C31 C32 59.41(18) . . . . ?
Fe2 C31 C32 C28 59.06(19) . . . . ?
N1 C13 C20 N2 -0.1(3) . . . . ?
N1 C13 C20 C21 -178.2(2) . . . . ?
N1 C14 C15 C16 -178.7(2) . . . . ?
N1 C14 C19 N2 -1.8(3) . . . . ?
N1 C14 C19 C18 178.0(2) . . . . ?
N2 C20 C21 C22 -1.5(4) . . . . ?
C1 C2 C3 Fe1 -61.04(16) . . . . ?
C1 C2 C3 C4 -1.5(3) . . . . ?
C1 C11 C12 C13 -179.5(2) . . . . ?
C2 C1 C5 Fe1 57.86(16) . . . . ?
C2 C1 C5 C4 -1.7(3) . . . . ?
C2 C1 C11 C12 159.7(2) . . . . ?
C2 C3 C4 Fe1 -58.81(18) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C3 C4 C5 Fe1 -58.99(19) . . . . ?
C3 C4 C5 C1 0.7(3) . . . . ?
C5 C1 C2 Fe1 -58.70(16) . . . . ?
C5 C1 C2 C3 2.0(3) . . . . ?
C5 C1 C11 C12 -15.8(4) . . . . ?
C6 C7 C8 Fe1 59.5(2) . . . . ?
C6 C7 C8 C9 -0.3(3) . . . . ?
C7 C6 C10 Fe1 -59.2(2) . . . . ?
C7 C6 C10 C9 0.3(3) . . . . ?
C7 C8 C9 Fe1 60.3(2) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C9 C10 Fe1 59.4(2) . . . . ?
C8 C9 C10 C6 -0.4(3) . . . . ?
C10 C6 C7 Fe1 59.10(19) . . . . ?
C10 C6 C7 C8 0.0(3) . . . . ?
C11 C1 C2 Fe1 125.0(2) . . . . ?
C11 C1 C2 C3 -174.3(2) . . . . ?
C11 C1 C5 Fe1 -126.0(2) . . . . ?
C11 C1 C5 C4 174.5(2) . . . . ?
C11 C12 C13 N1 7.1(3) . . . . ?
C11 C12 C13 C20 -170.4(2) . . . . ?
C12 C13 C20 N2 177.3(2) . . . . ?
C12 C13 C20 C21 -0.8(3) . . . . ?
C13 N1 C14 C15 -179.9(2) . . . . ?
C13 N1 C14 C19 0.0(3) . . . . ?
C13 C20 C21 C22 176.7(2) . . . . ?
C14 N1 C13 C12 -176.6(2) . . . . ?
C14 N1 C13 C20 0.9(3) . . . . ?
C14 C15 C16 C17 -0.2(4) . . . . ?
C15 C14 C19 N2 178.1(2) . . . . ?
C15 C14 C19 C18 -2.0(3) . . . . ?
C15 C16 C17 C18 -0.3(4) . . . . ?
C16 C17 C18 C19 -0.3(4) . . . . ?
C17 C18 C19 N2 -178.6(2) . . . . ?
C17 C18 C19 C14 1.5(4) . . . . ?
C19 N2 C20 C13 -1.6(3) . . . . ?
C19 N2 C20 C21 176.6(2) . . . . ?
C19 C14 C15 C16 1.4(4) . . . . ?
C20 N2 C19 C14 2.6(3) . . . . ?
C20 N2 C19 C18 -177.3(2) . . . . ?
C20 C21 C22 C23 -174.9(2) . . . . ?
C21 C22 C23 Fe2 -105.0(3) . . . . ?
C21 C22 C23 C24 -15.5(4) . . . . ?
C21 C22 C23 C27 168.5(2) . . . . ?
C22 C23 C24 Fe2 -117.5(2) . . . . ?
C22 C23 C24 C25 -176.5(2) . . . . ?
C22 C23 C27 Fe2 117.3(2) . . . . ?
C22 C23 C27 C26 176.9(2) . . . . ?
C23 C24 C25 Fe2 58.72(17) . . . . ?
C23 C24 C25 C26 -0.2(3) . . . . ?
C24 C23 C27 Fe2 -59.38(16) . . . . ?
C24 C23 C27 C26 0.2(3) . . . . ?
C24 C25 C26 Fe2 59.14(17) . . . . ?
C24 C25 C26 C27 0.4(3) . . . . ?
C25 C26 C27 Fe2 59.12(17) . . . . ?
C25 C26 C27 C23 -0.4(3) . . . . ?
C27 C23 C24 Fe2 59.03(16) . . . . ?
C27 C23 C24 C25 0.0(3) . . . . ?
C28 C29 C30 Fe2 -59.2(2) . . . . ?
C28 C29 C30 C31 0.3(3) . . . . ?
C29 C28 C32 Fe2 59.8(2) . . . . ?
C29 C28 C32 C31 0.6(3) . . . . ?
C29 C30 C31 Fe2 -59.34(19) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C31 C32 Fe2 -59.45(18) . . . . ?
C30 C31 C32 C28 -0.4(3) . . . . ?
C32 C28 C29 Fe2 -60.1(2) . . . . ?
C32 C28 C29 C30 -0.5(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ksk1
_database_code_depnum_ccdc_archive 'CCDC 1440375'
_audit_update_record             
;
2015-12-03 deposited with the CCDC.
2016-07-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H25 F3 Fe2 N2'
_chemical_formula_sum            'C33 H25 F3 Fe2 N2'
_chemical_formula_weight         618.25

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'
F F 0.0171 0.0103 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.3587(11)
_cell_length_b                   11.9124(17)
_cell_length_c                   15.842(2)
_cell_angle_alpha                82.439(8)
_cell_angle_beta                 80.523(8)
_cell_angle_gamma                73.278(8)
_cell_volume                     1306.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    6426
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      24.21

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.571
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    1.159
_shelx_estimated_absorpt_T_min   0.723
_shelx_estimated_absorpt_T_max   0.761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.783
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a

_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       'ω and φ scan'



_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20285
_diffrn_reflns_av_unetI/netI     0.1158
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.308
_diffrn_reflns_theta_max         24.345
_diffrn_reflns_theta_full        24.345
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_reflns_number_total             20285
_reflns_number_gt                14168
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'

_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0290P)²+33.8841P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0057(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         20285
_refine_ls_number_parameters     391
_refine_ls_number_restraints     159
_refine_ls_R_factor_all          0.1494
_refine_ls_R_factor_gt           0.1099
_refine_ls_wR_factor_ref         0.3022
_refine_ls_wR_factor_gt          0.2791
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.085
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.010(3) 0.308(3) 1.0586(16) 0.085(7) Uani 1 1 d . U . . .
H1 H -0.0191 0.3508 1.1048 0.102 Uiso 1 1 calc R U . . .
C2 C 0.049(3) 0.175(3) 1.0587(17) 0.091(7) Uani 1 1 d . U . . .
H2 H 0.0826 0.1199 1.1047 0.109 Uiso 1 1 calc R U . . .
C3 C 0.042(3) 0.152(2) 0.9695(17) 0.084(6) Uani 1 1 d . U . . .
H3 H 0.0744 0.0788 0.9486 0.100 Uiso 1 1 calc R U . . .
C4 C -0.019(3) 0.258(2) 0.9236(16) 0.073(6) Uani 1 1 d . U . . .
H4 H -0.0397 0.2665 0.8665 0.087 Uiso 1 1 calc R U . . .
C5 C -0.047(3) 0.353(2) 0.9750(15) 0.072(6) Uani 1 1 d . U . . .
H5 H -0.0838 0.4325 0.9559 0.086 Uiso 1 1 calc R U . . .
C6 C 0.505(3) 0.173(2) 0.9947(14) 0.067(6) Uani 1 1 d . . . . .
H6 H 0.5464 0.1115 1.0358 0.080 Uiso 1 1 calc R U . . .
C7 C 0.450(3) 0.294(2) 1.0052(12) 0.067(7) Uani 1 1 d . . . . .
H7 H 0.4484 0.3252 1.0563 0.081 Uiso 1 1 calc R U . . .
C8 C 0.398(3) 0.3633(18) 0.9282(11) 0.048(5) Uani 1 1 d . . . . .
H8 H 0.3567 0.4449 0.9195 0.058 Uiso 1 1 calc R U . . .
C9 C 0.422(3) 0.2791(16) 0.8666(11) 0.041(5) Uani 1 1 d . . . . .
C10 C 0.483(3) 0.1634(17) 0.9084(12) 0.051(5) Uani 1 1 d . . . . .
H10 H 0.5053 0.0935 0.8834 0.061 Uiso 1 1 calc R U . . .
C11 C 0.382(2) 0.3035(15) 0.7789(11) 0.038(4) Uani 1 1 d . . . . .
H11 H 0.3860 0.2398 0.7496 0.045 Uiso 1 1 calc R U . . .
C12 C 0.338(2) 0.4103(14) 0.7363(10) 0.031(4) Uani 1 1 d . . . . .
H12 H 0.3287 0.4741 0.7665 0.037 Uiso 1 1 calc R U . . .
C13 C 0.304(2) 0.4357(13) 0.6466(10) 0.026(3) Uani 1 1 d . U . . .
C14 C 0.280(2) 0.5498(13) 0.6038(10) 0.028(3) Uani 1 1 d . U . . .
C15 C 0.288(2) 0.6517(14) 0.6480(10) 0.030(4) Uani 1 1 d . . . . .
H15 H 0.2919 0.6407 0.7069 0.036 Uiso 1 1 calc R U . . .
C16 C 0.292(2) 0.7537(13) 0.6093(10) 0.028(4) Uani 1 1 d . . . . .
H16 H 0.2837 0.7642 0.5507 0.034 Uiso 1 1 calc R U . . .
C17 C 0.306(2) 0.8538(13) 0.6487(9) 0.026(4) Uani 1 1 d . . . . .
C18 C 0.280(2) 0.8715(15) 0.7378(11) 0.040(5) Uani 1 1 d . . . . .
H18 H 0.2431 0.8211 0.7830 0.048 Uiso 1 1 calc R U . . .
C19 C 0.318(3) 0.9730(18) 0.7453(15) 0.064(6) Uani 1 1 d . . . . .
H19 H 0.3171 1.0042 0.7963 0.077 Uiso 1 1 calc R U . . .
C20 C 0.362(2) 1.0256(15) 0.6585(13) 0.041(5) Uani 1 1 d . . . . .
H20 H 0.3933 1.0967 0.6439 0.050 Uiso 1 1 calc R U . . .
C21 C 0.350(2) 0.9543(14) 0.6051(11) 0.033(4) Uani 1 1 d . . . . .
H21 H 0.3676 0.9687 0.5456 0.039 Uiso 1 1 calc R U . . .
C22 C -0.175(2) 0.9956(17) 0.7205(12) 0.046(4) Uani 1 1 d . U . . .
H22 H -0.2071 0.9321 0.7540 0.055 Uiso 1 1 calc R U . . .
C23 C -0.148(3) 1.093(2) 0.7494(16) 0.074(6) Uani 1 1 d . U . . .
H23 H -0.1674 1.1082 0.8068 0.089 Uiso 1 1 calc R U . . .
C24 C -0.086(3) 1.166(2) 0.6812(16) 0.081(7) Uani 1 1 d . U . . .
H24 H -0.0497 1.2333 0.6843 0.098 Uiso 1 1 calc R U . . .
C25 C -0.091(3) 1.118(2) 0.6113(16) 0.068(5) Uani 1 1 d . U . . .
H25 H -0.0613 1.1510 0.5560 0.081 Uiso 1 1 calc R U . . .
C26 C -0.145(3) 1.012(2) 0.6283(14) 0.066(5) Uani 1 1 d . U . . .
H26 H -0.1577 0.9639 0.5891 0.080 Uiso 1 1 calc R U . . .
C27 C 0.250(2) 0.4811(14) 0.4812(10) 0.032(4) Uani 1 1 d . U . . .
C28 C 0.264(2) 0.3686(14) 0.5240(10) 0.031(4) Uani 1 1 d . U . . .
C29 C 0.247(2) 0.2783(15) 0.4798(11) 0.037(4) Uani 1 1 d . . . . .
H29 H 0.2477 0.2050 0.5087 0.045 Uiso 1 1 calc R U . . .
C30 C 0.229(3) 0.2977(17) 0.3963(12) 0.050(5) Uani 1 1 d . . . . .
H30 H 0.2172 0.2375 0.3676 0.060 Uiso 1 1 calc R U . . .
C31 C 0.229(2) 0.4070(17) 0.3510(12) 0.041(5) Uani 1 1 d . . . . .
C32 C 0.233(2) 0.5012(14) 0.3923(9) 0.029(4) Uani 1 1 d . . . . .
H32 H 0.2249 0.5750 0.3629 0.035 Uiso 1 1 calc R U . . .
C33 C 0.225(3) 0.4242(17) 0.2574(14) 0.054(5) Uani 1 1 d D . . . .
Fe1 Fe 0.2278(4) 0.2514(3) 0.96948(16) 0.0473(9) Uani 1 1 d . . . . .
Fe2 Fe 0.0961(3) 1.0039(2) 0.67769(15) 0.0304(7) Uani 1 1 d . . . . .
N1 N 0.2516(18) 0.5729(11) 0.5234(8) 0.033(3) Uani 1 1 d . U . . .
N2 N 0.2873(17) 0.3477(11) 0.6080(8) 0.031(3) Uani 1 1 d . U . . .
F1 F 0.393(2) 0.393(4) 0.2116(12) 0.077(9) Uani 0.71(4) 1 d D U P A 1
F2 F 0.150(6) 0.535(2) 0.2313(16) 0.103(11) Uani 0.71(4) 1 d D U P A 1
F3 F 0.127(6) 0.363(4) 0.2325(17) 0.110(13) Uani 0.71(4) 1 d D U P A 1
F1' F 0.277(12) 0.513(6) 0.213(3) 0.082(17) Uani 0.29(4) 1 d D U P A 2
F2' F 0.070(7) 0.437(8) 0.223(4) 0.079(19) Uani 0.29(4) 1 d D U P A 2
F3' F 0.325(15) 0.326(6) 0.222(4) 0.11(2) Uani 0.29(4) 1 d D U P A 2


_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 1.40(3) . ?
C1 C2 1.51(4) . ?
C1 Fe1 2.06(2) . ?
C1 H1 0.9300 . ?
C2 C3 1.49(3) . ?
C2 Fe1 2.07(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.36(3) . ?
C3 Fe1 2.04(3) . ?
C3 H3 0.9300 . ?
C4 C5 1.43(3) . ?
C4 Fe1 2.04(2) . ?
C4 H4 0.9300 . ?
C5 Fe1 2.03(2) . ?
C5 H5 0.9300 . ?
C6 C7 1.41(3) . ?
C6 C10 1.42(3) . ?
C6 Fe1 2.06(2) . ?
C6 H6 0.9300 . ?
C7 C8 1.42(3) . ?
C7 Fe1 2.029(18) . ?
C7 H7 0.9300 . ?
C8 C9 1.44(2) . ?
C8 Fe1 2.057(18) . ?
C8 H8 0.9300 . ?
C9 C10 1.43(2) . ?
C9 C11 1.44(2) . ?
C9 Fe1 2.043(16) . ?
C10 Fe1 2.025(19) . ?
C10 H10 0.9300 . ?
C11 C12 1.34(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.46(2) . ?
C12 H12 0.9300 . ?
C13 N2 1.324(18) . ?
C13 C14 1.41(2) . ?
C14 N1 1.304(19) . ?
C14 C15 1.50(2) . ?
C15 C16 1.29(2) . ?
C15 H15 0.9300 . ?
C16 C17 1.45(2) . ?
C16 H16 0.9300 . ?
C17 C21 1.39(2) . ?
C17 C18 1.43(2) . ?
C17 Fe2 2.047(15) . ?
C18 C19 1.34(2) . ?
C18 Fe2 2.008(16) . ?
C18 H18 0.9300 . ?
C19 C20 1.46(3) . ?
C19 Fe2 2.021(18) . ?
C19 H19 0.9300 . ?
C20 C21 1.31(2) . ?
C20 Fe2 2.017(16) . ?
C20 H20 0.9300 . ?
C21 Fe2 1.998(15) . ?
C21 H21 0.9300 . ?
C22 C23 1.38(3) . ?
C22 C26 1.44(3) . ?
C22 Fe2 2.026(16) . ?
C22 H22 0.9300 . ?
C23 C24 1.39(3) . ?
C23 Fe2 2.05(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.32(3) . ?
C24 Fe2 2.01(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.41(3) . ?
C25 Fe2 1.97(2) . ?
C25 H25 0.9300 . ?
C26 Fe2 2.03(2) . ?
C26 H26 0.9300 . ?
C27 N1 1.357(19) . ?
C27 C28 1.40(2) . ?
C27 C32 1.42(2) . ?
C28 N2 1.353(19) . ?
C28 C29 1.40(2) . ?
C29 C30 1.33(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.40(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.38(2) . ?
C31 C33 1.47(3) . ?
C32 H32 0.9300 . ?
C33 F3 1.30(2) . ?
C33 F1' 1.30(3) . ?
C33 F1 1.31(2) . ?
C33 F2' 1.31(3) . ?
C33 F2 1.31(2) . ?
C33 F3' 1.33(3) . ?

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 106(2) . . ?
C5 C1 Fe1 68.7(13) . . ?
C2 C1 Fe1 68.8(13) . . ?
C5 C1 H1 126.8 . . ?
C2 C1 H1 126.8 . . ?
Fe1 C1 H1 127.3 . . ?
C3 C2 C1 105(2) . . ?
C3 C2 Fe1 67.9(14) . . ?
C1 C2 Fe1 68.3(15) . . ?
C3 C2 H2 127.4 . . ?
C1 C2 H2 127.4 . . ?
Fe1 C2 H2 127.8 . . ?
C4 C3 C2 108(3) . . ?
C4 C3 Fe1 70.5(15) . . ?
C2 C3 Fe1 69.8(15) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 125.4 . . ?
C3 C4 C5 111(2) . . ?
C3 C4 Fe1 70.7(15) . . ?
C5 C4 Fe1 69.0(12) . . ?
C3 C4 H4 124.5 . . ?
C5 C4 H4 124.5 . . ?
Fe1 C4 H4 127.5 . . ?
C1 C5 C4 109(2) . . ?
C1 C5 Fe1 71.3(13) . . ?
C4 C5 Fe1 69.9(13) . . ?
C1 C5 H5 125.4 . . ?
C4 C5 H5 125.4 . . ?
Fe1 C5 H5 125.1 . . ?
C7 C6 C10 106.1(18) . . ?
C7 C6 Fe1 68.6(12) . . ?
C10 C6 Fe1 68.2(11) . . ?
C7 C6 H6 126.9 . . ?
C10 C6 H6 126.9 . . ?
Fe1 C6 H6 127.8 . . ?
C6 C7 C8 111.8(18) . . ?
C6 C7 Fe1 71.2(12) . . ?
C8 C7 Fe1 70.7(10) . . ?
C6 C7 H7 124.1 . . ?
C8 C7 H7 124.1 . . ?
Fe1 C7 H7 125.6 . . ?
C7 C8 C9 104.9(18) . . ?
C7 C8 Fe1 68.6(11) . . ?
C9 C8 Fe1 68.8(10) . . ?
C7 C8 H8 127.5 . . ?
C9 C8 H8 127.5 . . ?
Fe1 C8 H8 126.6 . . ?
C10 C9 C11 124.1(17) . . ?
C10 C9 C8 108.5(16) . . ?
C11 C9 C8 127.4(17) . . ?
C10 C9 Fe1 68.8(10) . . ?
C11 C9 Fe1 124.1(13) . . ?
C8 C9 Fe1 69.9(10) . . ?
C6 C10 C9 108.6(18) . . ?
C6 C10 Fe1 71.0(12) . . ?
C9 C10 Fe1 70.1(10) . . ?
C6 C10 H10 125.7 . . ?
C9 C10 H10 125.7 . . ?
Fe1 C10 H10 124.8 . . ?
C12 C11 C9 125.2(16) . . ?
C12 C11 H11 117.4 . . ?
C9 C11 H11 117.4 . . ?
C11 C12 C13 125.7(15) . . ?
C11 C12 H12 117.2 . . ?
C13 C12 H12 117.2 . . ?
N2 C13 C14 121.2(14) . . ?
N2 C13 C12 116.8(14) . . ?
C14 C13 C12 122.0(14) . . ?
N1 C14 C13 122.4(14) . . ?
N1 C14 C15 115.8(14) . . ?
C13 C14 C15 121.8(14) . . ?
C16 C15 C14 124.2(15) . . ?
C16 C15 H15 117.9 . . ?
C14 C15 H15 117.9 . . ?
C15 C16 C17 126.2(15) . . ?
C15 C16 H16 116.9 . . ?
C17 C16 H16 116.9 . . ?
C21 C17 C18 105.5(14) . . ?
C21 C17 C16 125.9(14) . . ?
C18 C17 C16 128.7(14) . . ?
C21 C17 Fe2 67.9(9) . . ?
C18 C17 Fe2 67.9(9) . . ?
C16 C17 Fe2 128.3(11) . . ?
C19 C18 C17 108.5(17) . . ?
C19 C18 Fe2 71.1(11) . . ?
C17 C18 Fe2 70.9(9) . . ?
C19 C18 H18 125.7 . . ?
C17 C18 H18 125.7 . . ?
Fe2 C18 H18 123.9 . . ?
C18 C19 C20 107.2(17) . . ?
C18 C19 Fe2 70.0(10) . . ?
C20 C19 Fe2 68.7(10) . . ?
C18 C19 H19 126.4 . . ?
C20 C19 H19 126.4 . . ?
Fe2 C19 H19 126.5 . . ?
C21 C20 C19 107.3(15) . . ?
C21 C20 Fe2 70.2(10) . . ?
C19 C20 Fe2 69.0(10) . . ?
C21 C20 H20 126.4 . . ?
C19 C20 H20 126.4 . . ?
Fe2 C20 H20 126.0 . . ?
C20 C21 C17 111.4(16) . . ?
C20 C21 Fe2 71.8(10) . . ?
C17 C21 Fe2 71.8(9) . . ?
C20 C21 H21 124.3 . . ?
C17 C21 H21 124.3 . . ?
Fe2 C21 H21 123.6 . . ?
C23 C22 C26 106(2) . . ?
C23 C22 Fe2 71.0(12) . . ?
C26 C22 Fe2 69.2(11) . . ?
C23 C22 H22 126.9 . . ?
C26 C22 H22 126.9 . . ?
Fe2 C22 H22 124.6 . . ?
C22 C23 C24 111(2) . . ?
C22 C23 Fe2 69.4(12) . . ?
C24 C23 Fe2 68.4(13) . . ?
C22 C23 H23 124.5 . . ?
C24 C23 H23 124.5 . . ?
Fe2 C23 H23 129.4 . . ?
C25 C24 C23 105(2) . . ?
C25 C24 Fe2 69.0(15) . . ?
C23 C24 Fe2 71.4(14) . . ?
C25 C24 H24 127.3 . . ?
C23 C24 H24 127.3 . . ?
Fe2 C24 H24 124.0 . . ?
C24 C25 C26 114(2) . . ?
C24 C25 Fe2 72.3(15) . . ?
C26 C25 Fe2 71.6(13) . . ?
C24 C25 H25 123.2 . . ?
C26 C25 H25 123.2 . . ?
Fe2 C25 H25 124.5 . . ?
C25 C26 C22 104(2) . . ?
C25 C26 Fe2 67.1(12) . . ?
C22 C26 Fe2 69.3(11) . . ?
C25 C26 H26 128.2 . . ?
C22 C26 H26 128.2 . . ?
Fe2 C26 H26 127.0 . . ?
N1 C27 C28 121.5(14) . . ?
N1 C27 C32 118.5(14) . . ?
C28 C27 C32 120.1(15) . . ?
N2 C28 C29 119.8(15) . . ?
N2 C28 C27 120.4(14) . . ?
C29 C28 C27 119.7(15) . . ?
C30 C29 C28 120.0(17) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C29 C30 C31 121.2(18) . . ?
C29 C30 H30 119.4 . . ?
C31 C30 H30 119.4 . . ?
C32 C31 C30 121.3(16) . . ?
C32 C31 C33 118.2(16) . . ?
C30 C31 C33 120.5(18) . . ?
C31 C32 C27 117.5(15) . . ?
C31 C32 H32 121.3 . . ?
C27 C32 H32 121.3 . . ?
F3 C33 F1 105(2) . . ?
F1' C33 F2' 97(4) . . ?
F3 C33 F2 107(3) . . ?
F1 C33 F2 106(2) . . ?
F1' C33 F3' 109(5) . . ?
F2' C33 F3' 96(5) . . ?
F3 C33 C31 112(2) . . ?
F1' C33 C31 119(3) . . ?
F1 C33 C31 114.4(17) . . ?
F2' C33 C31 123(4) . . ?
F2 C33 C31 112.0(19) . . ?
F3' C33 C31 109(3) . . ?
C10 Fe1 C7 67.9(9) . . ?
C10 Fe1 C5 154.3(8) . . ?
C7 Fe1 C5 126.2(10) . . ?
C10 Fe1 C4 119.6(9) . . ?
C7 Fe1 C4 163.9(11) . . ?
C5 Fe1 C4 41.2(8) . . ?
C10 Fe1 C9 41.1(7) . . ?
C7 Fe1 C9 67.9(8) . . ?
C5 Fe1 C9 119.1(9) . . ?
C4 Fe1 C9 107.6(9) . . ?
C10 Fe1 C3 106.7(9) . . ?
C7 Fe1 C3 156.5(10) . . ?
C5 Fe1 C3 68.7(10) . . ?
C4 Fe1 C3 38.8(9) . . ?
C9 Fe1 C3 124.0(9) . . ?
C10 Fe1 C8 69.7(8) . . ?
C7 Fe1 C8 40.7(7) . . ?
C5 Fe1 C8 106.2(9) . . ?
C4 Fe1 C8 125.7(9) . . ?
C9 Fe1 C8 41.3(7) . . ?
C3 Fe1 C8 161.1(9) . . ?
C10 Fe1 C1 164.6(9) . . ?
C7 Fe1 C1 108.0(10) . . ?
C5 Fe1 C1 40.1(8) . . ?
C4 Fe1 C1 68.5(9) . . ?
C9 Fe1 C1 152.8(9) . . ?
C3 Fe1 C1 70.9(10) . . ?
C8 Fe1 C1 117.7(10) . . ?
C10 Fe1 C6 40.8(8) . . ?
C7 Fe1 C6 40.2(9) . . ?
C5 Fe1 C6 163.3(9) . . ?
C4 Fe1 C6 154.3(10) . . ?
C9 Fe1 C6 68.7(8) . . ?
C3 Fe1 C6 120.7(10) . . ?
C8 Fe1 C6 69.3(9) . . ?
C1 Fe1 C6 126.6(9) . . ?
C10 Fe1 C2 125.2(9) . . ?
C7 Fe1 C2 120.7(9) . . ?
C5 Fe1 C2 69.4(10) . . ?
C4 Fe1 C2 68.2(10) . . ?
C9 Fe1 C2 162.8(9) . . ?
C3 Fe1 C2 42.3(9) . . ?
C8 Fe1 C2 154.7(9) . . ?
C1 Fe1 C2 42.9(10) . . ?
C6 Fe1 C2 107.4(9) . . ?
C25 Fe2 C21 110.6(8) . . ?
C25 Fe2 C24 38.8(9) . . ?
C21 Fe2 C24 128.0(8) . . ?
C25 Fe2 C18 172.6(9) . . ?
C21 Fe2 C18 68.2(7) . . ?
C24 Fe2 C18 147.8(9) . . ?
C25 Fe2 C20 115.7(9) . . ?
C21 Fe2 C20 37.9(6) . . ?
C24 Fe2 C20 106.5(9) . . ?
C18 Fe2 C20 68.2(7) . . ?
C25 Fe2 C19 148.1(9) . . ?
C21 Fe2 C19 67.3(8) . . ?
C24 Fe2 C19 115.5(9) . . ?
C18 Fe2 C19 38.9(7) . . ?
C20 Fe2 C19 42.4(8) . . ?
C25 Fe2 C26 41.3(9) . . ?
C21 Fe2 C26 119.2(8) . . ?
C24 Fe2 C26 69.0(10) . . ?
C18 Fe2 C26 132.2(9) . . ?
C20 Fe2 C26 148.4(8) . . ?
C19 Fe2 C26 168.5(9) . . ?
C25 Fe2 C22 68.1(8) . . ?
C21 Fe2 C22 153.2(7) . . ?
C24 Fe2 C22 68.9(9) . . ?
C18 Fe2 C22 109.4(7) . . ?
C20 Fe2 C22 168.2(8) . . ?
C19 Fe2 C22 128.6(9) . . ?
C26 Fe2 C22 41.5(7) . . ?
C25 Fe2 C23 65.0(9) . . ?
C21 Fe2 C23 166.0(8) . . ?
C24 Fe2 C23 40.1(9) . . ?
C18 Fe2 C23 118.0(9) . . ?
C20 Fe2 C23 130.2(8) . . ?
C19 Fe2 C23 108.8(10) . . ?
C26 Fe2 C23 67.2(9) . . ?
C22 Fe2 C23 39.6(8) . . ?
C25 Fe2 C17 133.3(8) . . ?
C21 Fe2 C17 40.3(6) . . ?
C24 Fe2 C17 167.5(8) . . ?
C18 Fe2 C17 41.2(6) . . ?
C20 Fe2 C17 66.5(6) . . ?
C19 Fe2 C17 67.1(7) . . ?
C26 Fe2 C17 111.0(8) . . ?
C22 Fe2 C17 119.9(7) . . ?
C23 Fe2 C17 152.2(8) . . ?
C14 N1 C27 116.9(14) . . ?
C13 N2 C28 117.4(13) . . ?

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(2) . . . . ?
Fe1 C1 C2 C3 -58.2(15) . . . . ?
C5 C1 C2 Fe1 58.6(15) . . . . ?
C1 C2 C3 C4 -2(3) . . . . ?
Fe1 C2 C3 C4 -60.3(17) . . . . ?
C1 C2 C3 Fe1 58.5(15) . . . . ?
C2 C3 C4 C5 3(3) . . . . ?
Fe1 C3 C4 C5 -57.2(16) . . . . ?
C2 C3 C4 Fe1 59.8(16) . . . . ?
C2 C1 C5 C4 1(2) . . . . ?
Fe1 C1 C5 C4 59.8(16) . . . . ?
C2 C1 C5 Fe1 -58.6(15) . . . . ?
C3 C4 C5 C1 -2(3) . . . . ?
Fe1 C4 C5 C1 -60.6(15) . . . . ?
C3 C4 C5 Fe1 58.2(17) . . . . ?
C10 C6 C7 C8 -1(2) . . . . ?
Fe1 C6 C7 C8 -59.2(14) . . . . ?
C10 C6 C7 Fe1 58.0(15) . . . . ?
C6 C7 C8 C9 0(2) . . . . ?
Fe1 C7 C8 C9 -59.6(12) . . . . ?
C6 C7 C8 Fe1 59.5(15) . . . . ?
C7 C8 C9 C10 1(2) . . . . ?
Fe1 C8 C9 C10 -58.1(13) . . . . ?
C7 C8 C9 C11 177.6(17) . . . . ?
Fe1 C8 C9 C11 118.2(18) . . . . ?
C7 C8 C9 Fe1 59.4(12) . . . . ?
C7 C6 C10 C9 2(2) . . . . ?
Fe1 C6 C10 C9 60.3(13) . . . . ?
C7 C6 C10 Fe1 -58.3(15) . . . . ?
C11 C9 C10 C6 -178.5(17) . . . . ?
C8 C9 C10 C6 -2(2) . . . . ?
Fe1 C9 C10 C6 -60.9(14) . . . . ?
C11 C9 C10 Fe1 -117.7(17) . . . . ?
C8 C9 C10 Fe1 58.8(12) . . . . ?
C10 C9 C11 C12 -174.7(17) . . . . ?
C8 C9 C11 C12 10(3) . . . . ?
Fe1 C9 C11 C12 99.2(19) . . . . ?
C9 C11 C12 C13 177.6(16) . . . . ?
C11 C12 C13 N2 10(2) . . . . ?
C11 C12 C13 C14 -172.7(16) . . . . ?
N2 C13 C14 N1 -4(2) . . . . ?
C12 C13 C14 N1 179.1(14) . . . . ?
N2 C13 C14 C15 177.0(14) . . . . ?
C12 C13 C14 C15 0(2) . . . . ?
N1 C14 C15 C16 -8(2) . . . . ?
C13 C14 C15 C16 170.9(15) . . . . ?
C14 C15 C16 C17 -177.9(14) . . . . ?
C15 C16 C17 C21 165.6(16) . . . . ?
C15 C16 C17 C18 -14(3) . . . . ?
C15 C16 C17 Fe2 -105.5(18) . . . . ?
C21 C17 C18 C19 -3.6(19) . . . . ?
C16 C17 C18 C19 176.4(16) . . . . ?
Fe2 C17 C18 C19 -61.4(13) . . . . ?
C21 C17 C18 Fe2 57.8(11) . . . . ?
C16 C17 C18 Fe2 -122.1(16) . . . . ?
C17 C18 C19 C20 3(2) . . . . ?
Fe2 C18 C19 C20 -58.8(12) . . . . ?
C17 C18 C19 Fe2 61.3(12) . . . . ?
C18 C19 C20 C21 0(2) . . . . ?
Fe2 C19 C20 C21 -60.1(12) . . . . ?
C18 C19 C20 Fe2 59.6(13) . . . . ?
C19 C20 C21 C17 -2(2) . . . . ?
Fe2 C20 C21 C17 -61.2(12) . . . . ?
C19 C20 C21 Fe2 59.2(12) . . . . ?
C18 C17 C21 C20 3.4(19) . . . . ?
C16 C17 C21 C20 -176.6(15) . . . . ?
Fe2 C17 C21 C20 61.2(12) . . . . ?
C18 C17 C21 Fe2 -57.8(11) . . . . ?
C16 C17 C21 Fe2 122.1(15) . . . . ?
C26 C22 C23 C24 -5(2) . . . . ?
Fe2 C22 C23 C24 55.7(17) . . . . ?
C26 C22 C23 Fe2 -60.5(13) . . . . ?
C22 C23 C24 C25 5(3) . . . . ?
Fe2 C23 C24 C25 61.0(16) . . . . ?
C22 C23 C24 Fe2 -56.2(16) . . . . ?
C23 C24 C25 C26 -3(3) . . . . ?
Fe2 C24 C25 C26 59.9(16) . . . . ?
C23 C24 C25 Fe2 -62.6(16) . . . . ?
C24 C25 C26 C22 0(2) . . . . ?
Fe2 C25 C26 C22 60.1(12) . . . . ?
C24 C25 C26 Fe2 -60.3(17) . . . . ?
C23 C22 C26 C25 3(2) . . . . ?
Fe2 C22 C26 C25 -58.7(13) . . . . ?
C23 C22 C26 Fe2 61.7(14) . . . . ?
N1 C27 C28 N2 -3(2) . . . . ?
C32 C27 C28 N2 177.5(14) . . . . ?
N1 C27 C28 C29 175.0(15) . . . . ?
C32 C27 C28 C29 -4(2) . . . . ?
N2 C28 C29 C30 -177.9(16) . . . . ?
C27 C28 C29 C30 4(2) . . . . ?
C28 C29 C30 C31 1(3) . . . . ?
C29 C30 C31 C32 -5(3) . . . . ?
C29 C30 C31 C33 175.1(17) . . . . ?
C30 C31 C32 C27 4(2) . . . . ?
C33 C31 C32 C27 -175.7(15) . . . . ?
N1 C27 C32 C31 -179.0(14) . . . . ?
C28 C27 C32 C31 0(2) . . . . ?
C32 C31 C33 F3 -146(3) . . . . ?
C30 C31 C33 F3 34(4) . . . . ?
C32 C31 C33 F1' 19(5) . . . . ?
C30 C31 C33 F1' -161(5) . . . . ?
C32 C31 C33 F1 94(3) . . . . ?
C30 C31 C33 F1 -85(3) . . . . ?
C32 C31 C33 F2' -104(5) . . . . ?
C30 C31 C33 F2' 76(6) . . . . ?
C32 C31 C33 F2 -26(3) . . . . ?
C30 C31 C33 F2 154(3) . . . . ?
C32 C31 C33 F3' 145(6) . . . . ?
C30 C31 C33 F3' -35(7) . . . . ?
C13 C14 N1 C27 -1(2) . . . . ?
C15 C14 N1 C27 177.6(13) . . . . ?
C28 C27 N1 C14 5(2) . . . . ?
C32 C27 N1 C14 -175.8(14) . . . . ?
C14 C13 N2 C28 6(2) . . . . ?
C12 C13 N2 C28 -177.3(13) . . . . ?
C29 C28 N2 C13 179.6(14) . . . . ?
C27 C28 N2 C13 -2(2) . . . . ?

_refine_diff_density_max         1.173
_refine_diff_density_min         -1.491
_refine_diff_density_rms         0.214


_vrf_PLAT341_ksk1                
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0268 Ang.  
RESPONSE: The crystals are of low quality and also twinned.The enhanced rigid-bond 
restraint RIGU was applied to most of the atoms.This affected the 
precision on the C-C bonds. 
;
_vrf_RFACG01_ksk1                
;
PROBLEM: The value of the R factor is > 0.10
RESPONSE: The crystals are of low quality and also twinned. Some data
may lost during hkl5 refinement.Twinned lattice causes weakening of relections 
which may affect the R value. 
;
_vrf_RFACR01_ksk1                
;
PROBLEM: The value of the weighted R factor is > 0.25
PROBLEM: High R1 Value ..................................       0.11 Report
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.30 Report
RESPONSE: The crystals are of low quality and also twinned. Some data
may lost during hkl5 refinement.Twinned lattice causes weakening of relections 
which may affect the R value. 
;
_vrf_THETM01_ksk1                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.590
RESPONSE: The crystal is poorly diffracting at higher angles.
;
_vrf_PLAT029_ksk1                
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.969 Note  
RESPONSE:  The crystals are of low quality and also twinned. Some data
may lost during hkl5 refinement.
;

# end Validation Reply Form








