# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_3penfecl2
_database_code_depnum_ccdc_archive 'CCDC 1416774'
_audit_update_record             
;
2015-08-04 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
Dichlorido[1,1'-(pyridine-2,6-diyl)bis{N-[2,6-di(pentan-3-yl)phenyl]ethan-1-imine}]iron
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H59 Cl2 Fe N3'
_chemical_formula_sum            'C41 H59 Cl2 Fe N3'
_chemical_formula_weight         720.66

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'
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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   12.012(5)
_cell_length_b                   18.204(8)
_cell_length_c                   18.855(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4123(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    93
_cell_measurement_reflns_used    13703
_cell_measurement_theta_min      2.7
_cell_measurement_theta_max      31.7

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.161
_exptl_crystal_F_000             1544
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.525
_shelx_estimated_absorpt_T_min   0.838
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.623
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            29743
_diffrn_reflns_av_unetI/netI     0.0939
_diffrn_reflns_av_R_equivalents  0.1002
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.747
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8101
_reflns_number_gt                7363
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.799
_reflns_Friedel_fraction_max     0.999
_reflns_Friedel_fraction_full    0.999

_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.
;

_computing_data_collection       'RIGAKU CrystalClear'
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto, et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+7.9092P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 2534 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.075(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         8101
_refine_ls_number_parameters     434
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0713
_refine_ls_wR_factor_ref         0.1231
_refine_ls_wR_factor_gt          0.1190
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.008
_refine_ls_shift/su_mean         0.001

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 1.06948(7) 0.84894(5) 0.17495(4) 0.01144(19) Uani 1 1 d . . . . .
Cl2 Cl 1.23283(13) 0.81612(9) 0.11491(8) 0.0178(3) Uani 1 1 d . . . . .
Cl1 Cl 1.06008(15) 0.95505(8) 0.23719(8) 0.0182(3) Uani 1 1 d . . . . .
N1 N 0.9998(4) 0.7519(3) 0.1372(3) 0.0104(11) Uani 1 1 d . . . . .
N2 N 1.0847(4) 0.7682(3) 0.2624(3) 0.0115(11) Uani 1 1 d . . . . .
C10 C 1.1151(5) 0.7843(3) 0.3347(3) 0.0112(13) Uani 1 1 d . . . . .
C15 C 1.0280(5) 0.8012(3) 0.3815(3) 0.0153(14) Uani 1 1 d . . . . .
N3 N 0.9602(4) 0.8792(3) 0.0846(3) 0.0126(12) Uani 1 1 d . . . . .
C31 C 0.8124(6) 0.9712(4) 0.0814(3) 0.0169(14) Uani 1 1 d . . . . .
C26 C 0.9245(6) 0.9526(3) 0.0677(3) 0.0163(13) Uani 1 1 d . . . . .
C14 C 1.0547(6) 0.8119(3) 0.4523(3) 0.0182(14) Uani 1 1 d . . . . .
H12 H 0.9967 0.8229 0.4849 0.022 Uiso 1 1 calc R U . . .
C5 C 0.9472(6) 0.7511(3) 0.0742(3) 0.0157(14) Uani 1 1 d . . . . .
C4 C 0.9147(6) 0.6856(4) 0.0430(3) 0.0209(15) Uani 1 1 d . . . . .
H3 H 0.8777 0.6854 -0.0015 0.025 Uiso 1 1 calc R U . . .
C27 C 0.9997(6) 1.0045(4) 0.0394(4) 0.0172(15) Uani 1 1 d . . . . .
C24 C 0.8381(6) 0.8626(4) 0.3959(4) 0.0235(16) Uani 1 1 d . . . . .
H30 H 0.7615 0.8619 0.3766 0.028 Uiso 1 1 calc R U . . .
H31 H 0.8339 0.8470 0.4461 0.028 Uiso 1 1 calc R U . . .
C1 C 1.0210(5) 0.6891(3) 0.1724(3) 0.0148(13) Uani 1 1 d . . . . .
C6 C 1.0702(6) 0.6997(3) 0.2438(3) 0.0134(13) Uani 1 1 d . . . . .
C30 C 0.7777(6) 1.0414(4) 0.0638(3) 0.0210(15) Uani 1 1 d . . . . .
H37 H 0.7023 1.0548 0.0717 0.025 Uiso 1 1 calc R U . . .
C11 C 1.2273(6) 0.7818(3) 0.3567(3) 0.0154(14) Uani 1 1 d . . . . .
C3 C 0.9373(7) 0.6203(4) 0.0785(3) 0.0241(16) Uani 1 1 d . . . . .
H2 H 0.9161 0.5748 0.0577 0.029 Uiso 1 1 calc R U . . .
C9 C 0.8625(6) 0.8311(4) -0.0228(4) 0.0260(17) Uani 1 1 d . . . . .
H7 H 0.8537 0.8829 -0.0357 0.039 Uiso 1 1 calc R U . . .
H8 H 0.7889 0.8086 -0.0171 0.039 Uiso 1 1 calc R U . . .
H9 H 0.9035 0.8055 -0.0603 0.039 Uiso 1 1 calc R U . . .
C21 C 0.9089(5) 0.8058(3) 0.3547(3) 0.0163(14) Uani 1 1 d . . . . .
H24 H 0.9111 0.8211 0.3038 0.020 Uiso 1 1 calc R U . . .
C12 C 1.2482(6) 0.7932(4) 0.4294(3) 0.0197(15) Uani 1 1 d . . . . .
H10 H 1.3228 0.7914 0.4460 0.024 Uiso 1 1 calc R U . . .
C32 C 1.1227(6) 0.9863(4) 0.0289(4) 0.0185(15) Uani 1 1 d . . . . .
H38 H 1.1353 0.9348 0.0455 0.022 Uiso 1 1 calc R U . . .
C20 C 1.3563(6) 0.9055(4) 0.2804(4) 0.0252(17) Uani 1 1 d . . . . .
H21 H 1.2905 0.9182 0.3085 0.038 Uiso 1 1 calc R U . . .
H22 H 1.3350 0.8996 0.2305 0.038 Uiso 1 1 calc R U . . .
H23 H 1.4118 0.9448 0.2845 0.038 Uiso 1 1 calc R U . . .
C8 C 0.9260(6) 0.8255(3) 0.0458(3) 0.0150(13) Uani 1 1 d . . . . .
C37 C 0.7329(6) 0.9162(4) 0.1171(4) 0.0248(16) Uani 1 1 d . . . . .
H49 H 0.7607 0.8662 0.1043 0.030 Uiso 1 1 calc R U . . .
C7 C 1.0949(6) 0.6331(3) 0.2870(3) 0.0204(16) Uani 1 1 d . . . . .
H4 H 1.1142 0.6479 0.3354 0.031 Uiso 1 1 calc R U . . .
H5 H 1.1576 0.6065 0.2658 0.031 Uiso 1 1 calc R U . . .
H6 H 1.0293 0.6012 0.2881 0.031 Uiso 1 1 calc R U . . .
C40 C 0.7424(7) 0.9220(4) 0.1987(4) 0.0321(19) Uani 1 1 d . . . . .
H55 H 0.7158 0.8753 0.2196 0.039 Uiso 1 1 calc R U . . .
H56 H 0.8220 0.9273 0.2112 0.039 Uiso 1 1 calc R U . . .
C13 C 1.1635(6) 0.8070(4) 0.4773(4) 0.0240(17) Uani 1 1 d . . . . .
H11 H 1.1793 0.8130 0.5263 0.029 Uiso 1 1 calc R U . . .
C29 C 0.8501(6) 1.0930(4) 0.0347(4) 0.0217(16) Uani 1 1 d . . . . .
H36 H 0.8244 1.1408 0.0227 0.026 Uiso 1 1 calc R U . . .
C19 C 1.4060(5) 0.8335(4) 0.3078(4) 0.0261(17) Uani 1 1 d . . . . .
H19 H 1.4313 0.8407 0.3573 0.031 Uiso 1 1 calc R U . . .
H20 H 1.4719 0.8208 0.2788 0.031 Uiso 1 1 calc R U . . .
C16 C 1.3232(6) 0.7692(4) 0.3056(4) 0.0198(15) Uani 1 1 d . . . . .
H13 H 1.2921 0.7659 0.2565 0.024 Uiso 1 1 calc R U . . .
C28 C 0.9598(6) 1.0736(4) 0.0236(3) 0.0186(15) Uani 1 1 d . . . . .
H35 H 1.0095 1.1090 0.0045 0.022 Uiso 1 1 calc R U . . .
C38 C 0.6129(6) 0.9204(4) 0.0899(4) 0.0310(19) Uani 1 1 d . . . . .
H50 H 0.6131 0.9206 0.0374 0.037 Uiso 1 1 calc R U . . .
H51 H 0.5784 0.9668 0.1063 0.037 Uiso 1 1 calc R U . . .
C22 C 0.8543(6) 0.7291(4) 0.3587(4) 0.0218(16) Uani 1 1 d . . . . .
H25 H 0.9078 0.6921 0.3408 0.026 Uiso 1 1 calc R U . . .
H26 H 0.8387 0.7174 0.4090 0.026 Uiso 1 1 calc R U . . .
C35 C 1.1944(6) 1.0383(4) 0.0756(4) 0.0209(15) Uani 1 1 d . . . . .
H44 H 1.1871 1.0891 0.0573 0.025 Uiso 1 1 calc R U . . .
H45 H 1.1647 1.0377 0.1246 0.025 Uiso 1 1 calc R U . . .
C2 C 0.9906(6) 0.6209(4) 0.1440(4) 0.0199(15) Uani 1 1 d . . . . .
H1 H 1.0059 0.5765 0.1687 0.024 Uiso 1 1 calc R U . . .
C41 C 0.6793(7) 0.9840(4) 0.2323(4) 0.039(2) Uani 1 1 d . . . . .
H57 H 0.5992 0.9763 0.2256 0.058 Uiso 1 1 calc R U . . .
H58 H 0.7012 1.0305 0.2101 0.058 Uiso 1 1 calc R U . . .
H59 H 0.6961 0.9858 0.2831 0.058 Uiso 1 1 calc R U . . .
C23 C 0.7468(6) 0.7226(4) 0.3168(5) 0.039(2) Uani 1 1 d . . . . .
H27 H 0.7606 0.7360 0.2672 0.059 Uiso 1 1 calc R U . . .
H28 H 0.6908 0.7557 0.3370 0.059 Uiso 1 1 calc R U . . .
H29 H 0.7196 0.6719 0.3191 0.059 Uiso 1 1 calc R U . . .
C17 C 1.3846(6) 0.6957(4) 0.3226(4) 0.0278(17) Uani 1 1 d . . . . .
H14 H 1.4351 0.7034 0.3634 0.033 Uiso 1 1 calc R U . . .
H15 H 1.3290 0.6582 0.3365 0.033 Uiso 1 1 calc R U . . .
C33 C 1.1559(7) 0.9905(4) -0.0498(4) 0.0275(18) Uani 1 1 d . . . . .
H39 H 1.1352 1.0395 -0.0686 0.033 Uiso 1 1 calc R U . . .
H40 H 1.2377 0.9855 -0.0537 0.033 Uiso 1 1 calc R U . . .
C34 C 1.1010(8) 0.9317(4) -0.0951(4) 0.047(3) Uani 1 1 d . . . . .
H41 H 1.0203 0.9399 -0.0962 0.070 Uiso 1 1 calc R U . . .
H42 H 1.1166 0.8832 -0.0749 0.070 Uiso 1 1 calc R U . . .
H43 H 1.1306 0.9342 -0.1435 0.070 Uiso 1 1 calc R U . . .
C25 C 0.8811(6) 0.9414(4) 0.3934(4) 0.0294(18) Uani 1 1 d . . . . .
H32 H 0.8792 0.9593 0.3444 0.044 Uiso 1 1 calc R U . . .
H33 H 0.9578 0.9429 0.4111 0.044 Uiso 1 1 calc R U . . .
H34 H 0.8339 0.9727 0.4232 0.044 Uiso 1 1 calc R U . . .
C18 C 1.4519(6) 0.6670(4) 0.2600(4) 0.0353(19) Uani 1 1 d . . . . .
H16 H 1.5090 0.7030 0.2472 0.053 Uiso 1 1 calc R U . . .
H17 H 1.4023 0.6589 0.2195 0.053 Uiso 1 1 calc R U . . .
H18 H 1.4877 0.6205 0.2731 0.053 Uiso 1 1 calc R U . . .
C36 C 1.3188(6) 1.0178(4) 0.0778(5) 0.033(2) Uani 1 1 d . . . . .
H46 H 1.3507 1.0224 0.0302 0.049 Uiso 1 1 calc R U . . .
H47 H 1.3268 0.9671 0.0944 0.049 Uiso 1 1 calc R U . . .
H48 H 1.3579 1.0509 0.1104 0.049 Uiso 1 1 calc R U . . .
C39 C 0.5438(6) 0.8550(5) 0.1167(4) 0.043(2) Uani 1 1 d . . . . .
H52 H 0.5479 0.8528 0.1686 0.064 Uiso 1 1 calc R U . . .
H53 H 0.5734 0.8094 0.0966 0.064 Uiso 1 1 calc R U . . .
H54 H 0.4661 0.8611 0.1021 0.064 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 N1 2.080(5) . ?
Fe1 N2 2.217(5) . ?
Fe1 N3 2.220(5) . ?
Fe1 Cl1 2.2630(18) . ?
Fe1 Cl2 2.3428(19) . ?
N1 C5 1.345(8) . ?
N1 C1 1.346(8) . ?
N2 C6 1.308(7) . ?
N2 C10 1.440(7) . ?
C10 C15 1.403(8) . ?
C10 C11 1.411(9) . ?
C15 C14 1.387(8) . ?
C15 C21 1.519(9) . ?
N3 C8 1.288(7) . ?
N3 C26 1.439(8) . ?
C31 C30 1.385(9) . ?
C31 C26 1.412(9) . ?
C31 C37 1.539(9) . ?
C26 C27 1.411(9) . ?
C14 C13 1.392(10) . ?
C14 H12 0.9500 . ?
C5 C4 1.386(9) . ?
C5 C8 1.478(8) . ?
C4 C3 1.392(9) . ?
C4 H3 0.9500 . ?
C27 C28 1.379(9) . ?
C27 C32 1.526(9) . ?
C24 C25 1.525(9) . ?
C24 C21 1.548(8) . ?
C24 H30 0.9900 . ?
C24 H31 0.9900 . ?
C1 C2 1.401(9) . ?
C1 C6 1.483(8) . ?
C6 C7 1.490(8) . ?
C30 C29 1.393(10) . ?
C30 H37 0.9500 . ?
C11 C12 1.408(9) . ?
C11 C16 1.519(9) . ?
C3 C2 1.393(9) . ?
C3 H2 0.9500 . ?
C9 C8 1.506(8) . ?
C9 H7 0.9800 . ?
C9 H8 0.9800 . ?
C9 H9 0.9800 . ?
C21 C22 1.545(9) . ?
C21 H24 1.0000 . ?
C12 C13 1.384(9) . ?
C12 H10 0.9500 . ?
C32 C33 1.539(9) . ?
C32 C35 1.554(9) . ?
C32 H38 1.0000 . ?
C20 C19 1.530(9) . ?
C20 H21 0.9800 . ?
C20 H22 0.9800 . ?
C20 H23 0.9800 . ?
C37 C38 1.532(9) . ?
C37 C40 1.545(10) . ?
C37 H49 1.0000 . ?
C7 H4 0.9800 . ?
C7 H5 0.9800 . ?
C7 H6 0.9800 . ?
C40 C41 1.501(11) . ?
C40 H55 0.9900 . ?
C40 H56 0.9900 . ?
C13 H11 0.9500 . ?
C29 C28 1.381(9) . ?
C29 H36 0.9500 . ?
C19 C16 1.536(9) . ?
C19 H19 0.9900 . ?
C19 H20 0.9900 . ?
C16 C17 1.562(9) . ?
C16 H13 1.0000 . ?
C28 H35 0.9500 . ?
C38 C39 1.537(10) . ?
C38 H50 0.9900 . ?
C38 H51 0.9900 . ?
C22 C23 1.519(9) . ?
C22 H25 0.9900 . ?
C22 H26 0.9900 . ?
C35 C36 1.540(9) . ?
C35 H44 0.9900 . ?
C35 H45 0.9900 . ?
C2 H1 0.9500 . ?
C41 H57 0.9800 . ?
C41 H58 0.9800 . ?
C41 H59 0.9800 . ?
C23 H27 0.9800 . ?
C23 H28 0.9800 . ?
C23 H29 0.9800 . ?
C17 C18 1.523(9) . ?
C17 H14 0.9900 . ?
C17 H15 0.9900 . ?
C33 C34 1.520(10) . ?
C33 H39 0.9900 . ?
C33 H40 0.9900 . ?
C34 H41 0.9800 . ?
C34 H42 0.9800 . ?
C34 H43 0.9800 . ?
C25 H32 0.9800 . ?
C25 H33 0.9800 . ?
C25 H34 0.9800 . ?
C18 H16 0.9800 . ?
C18 H17 0.9800 . ?
C18 H18 0.9800 . ?
C36 H46 0.9800 . ?
C36 H47 0.9800 . ?
C36 H48 0.9800 . ?
C39 H52 0.9800 . ?
C39 H53 0.9800 . ?
C39 H54 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
N1 Fe1 N2 74.05(19) . . ?
N1 Fe1 N3 73.15(19) . . ?
N2 Fe1 N3 141.67(19) . . ?
N1 Fe1 Cl1 151.91(15) . . ?
N2 Fe1 Cl1 100.60(14) . . ?
N3 Fe1 Cl1 99.02(14) . . ?
N1 Fe1 Cl2 87.42(15) . . ?
N2 Fe1 Cl2 96.97(15) . . ?
N3 Fe1 Cl2 100.82(14) . . ?
Cl1 Fe1 Cl2 120.67(7) . . ?
C5 N1 C1 121.0(5) . . ?
C5 N1 Fe1 120.0(4) . . ?
C1 N1 Fe1 118.4(4) . . ?
C6 N2 C10 118.8(5) . . ?
C6 N2 Fe1 114.9(4) . . ?
C10 N2 Fe1 126.2(4) . . ?
C15 C10 C11 122.3(6) . . ?
C15 C10 N2 116.8(5) . . ?
C11 C10 N2 120.9(6) . . ?
C14 C15 C10 117.7(6) . . ?
C14 C15 C21 122.0(6) . . ?
C10 C15 C21 120.3(5) . . ?
C8 N3 C26 119.0(5) . . ?
C8 N3 Fe1 115.8(4) . . ?
C26 N3 Fe1 125.2(4) . . ?
C30 C31 C26 117.7(6) . . ?
C30 C31 C37 121.2(6) . . ?
C26 C31 C37 121.0(6) . . ?
C27 C26 C31 121.3(6) . . ?
C27 C26 N3 121.0(6) . . ?
C31 C26 N3 117.8(6) . . ?
C15 C14 C13 122.2(6) . . ?
C15 C14 H12 118.9 . . ?
C13 C14 H12 118.9 . . ?
N1 C5 C4 121.1(6) . . ?
N1 C5 C8 113.1(5) . . ?
C4 C5 C8 125.8(6) . . ?
C5 C4 C3 118.5(6) . . ?
C5 C4 H3 120.8 . . ?
C3 C4 H3 120.8 . . ?
C28 C27 C26 118.0(7) . . ?
C28 C27 C32 120.4(6) . . ?
C26 C27 C32 121.6(6) . . ?
C25 C24 C21 115.3(5) . . ?
C25 C24 H30 108.4 . . ?
C21 C24 H30 108.4 . . ?
C25 C24 H31 108.4 . . ?
C21 C24 H31 108.4 . . ?
H30 C24 H31 107.5 . . ?
N1 C1 C2 121.0(6) . . ?
N1 C1 C6 114.4(5) . . ?
C2 C1 C6 124.5(6) . . ?
N2 C6 C1 114.9(5) . . ?
N2 C6 C7 127.0(5) . . ?
C1 C6 C7 118.0(5) . . ?
C31 C30 C29 121.9(7) . . ?
C31 C30 H37 119.0 . . ?
C29 C30 H37 119.0 . . ?
C12 C11 C10 116.9(6) . . ?
C12 C11 C16 120.3(6) . . ?
C10 C11 C16 122.8(6) . . ?
C4 C3 C2 120.6(6) . . ?
C4 C3 H2 119.7 . . ?
C2 C3 H2 119.7 . . ?
C8 C9 H7 109.5 . . ?
C8 C9 H8 109.5 . . ?
H7 C9 H8 109.5 . . ?
C8 C9 H9 109.5 . . ?
H7 C9 H9 109.5 . . ?
H8 C9 H9 109.5 . . ?
C15 C21 C22 109.5(5) . . ?
C15 C21 C24 112.8(5) . . ?
C22 C21 C24 110.3(5) . . ?
C15 C21 H24 108.0 . . ?
C22 C21 H24 108.0 . . ?
C24 C21 H24 108.0 . . ?
C13 C12 C11 122.0(7) . . ?
C13 C12 H10 119.0 . . ?
C11 C12 H10 119.0 . . ?
C27 C32 C33 111.4(6) . . ?
C27 C32 C35 109.4(6) . . ?
C33 C32 C35 111.9(6) . . ?
C27 C32 H38 108.0 . . ?
C33 C32 H38 108.0 . . ?
C35 C32 H38 108.0 . . ?
C19 C20 H21 109.5 . . ?
C19 C20 H22 109.5 . . ?
H21 C20 H22 109.5 . . ?
C19 C20 H23 109.5 . . ?
H21 C20 H23 109.5 . . ?
H22 C20 H23 109.5 . . ?
N3 C8 C5 115.8(5) . . ?
N3 C8 C9 126.7(6) . . ?
C5 C8 C9 117.5(5) . . ?
C38 C37 C31 113.9(6) . . ?
C38 C37 C40 113.5(7) . . ?
C31 C37 C40 110.2(6) . . ?
C38 C37 H49 106.2 . . ?
C31 C37 H49 106.2 . . ?
C40 C37 H49 106.2 . . ?
C6 C7 H4 109.5 . . ?
C6 C7 H5 109.5 . . ?
H4 C7 H5 109.5 . . ?
C6 C7 H6 109.5 . . ?
H4 C7 H6 109.5 . . ?
H5 C7 H6 109.5 . . ?
C41 C40 C37 115.8(7) . . ?
C41 C40 H55 108.3 . . ?
C37 C40 H55 108.3 . . ?
C41 C40 H56 108.3 . . ?
C37 C40 H56 108.3 . . ?
H55 C40 H56 107.4 . . ?
C12 C13 C14 118.8(6) . . ?
C12 C13 H11 120.6 . . ?
C14 C13 H11 120.6 . . ?
C28 C29 C30 118.8(6) . . ?
C28 C29 H36 120.6 . . ?
C30 C29 H36 120.6 . . ?
C20 C19 C16 113.0(6) . . ?
C20 C19 H19 109.0 . . ?
C16 C19 H19 109.0 . . ?
C20 C19 H20 109.0 . . ?
C16 C19 H20 109.0 . . ?
H19 C19 H20 107.8 . . ?
C11 C16 C19 111.0(5) . . ?
C11 C16 C17 111.0(6) . . ?
C19 C16 C17 110.0(6) . . ?
C11 C16 H13 108.3 . . ?
C19 C16 H13 108.3 . . ?
C17 C16 H13 108.3 . . ?
C27 C28 C29 122.3(6) . . ?
C27 C28 H35 118.9 . . ?
C29 C28 H35 118.9 . . ?
C37 C38 C39 111.1(6) . . ?
C37 C38 H50 109.4 . . ?
C39 C38 H50 109.4 . . ?
C37 C38 H51 109.4 . . ?
C39 C38 H51 109.4 . . ?
H50 C38 H51 108.0 . . ?
C23 C22 C21 114.0(6) . . ?
C23 C22 H25 108.8 . . ?
C21 C22 H25 108.8 . . ?
C23 C22 H26 108.8 . . ?
C21 C22 H26 108.8 . . ?
H25 C22 H26 107.7 . . ?
C36 C35 C32 114.0(6) . . ?
C36 C35 H44 108.8 . . ?
C32 C35 H44 108.8 . . ?
C36 C35 H45 108.8 . . ?
C32 C35 H45 108.8 . . ?
H44 C35 H45 107.7 . . ?
C3 C2 C1 117.8(6) . . ?
C3 C2 H1 121.1 . . ?
C1 C2 H1 121.1 . . ?
C40 C41 H57 109.5 . . ?
C40 C41 H58 109.5 . . ?
H57 C41 H58 109.5 . . ?
C40 C41 H59 109.5 . . ?
H57 C41 H59 109.5 . . ?
H58 C41 H59 109.5 . . ?
C22 C23 H27 109.5 . . ?
C22 C23 H28 109.5 . . ?
H27 C23 H28 109.5 . . ?
C22 C23 H29 109.5 . . ?
H27 C23 H29 109.5 . . ?
H28 C23 H29 109.5 . . ?
C18 C17 C16 112.7(6) . . ?
C18 C17 H14 109.0 . . ?
C16 C17 H14 109.0 . . ?
C18 C17 H15 109.0 . . ?
C16 C17 H15 109.0 . . ?
H14 C17 H15 107.8 . . ?
C34 C33 C32 113.3(6) . . ?
C34 C33 H39 108.9 . . ?
C32 C33 H39 108.9 . . ?
C34 C33 H40 108.9 . . ?
C32 C33 H40 108.9 . . ?
H39 C33 H40 107.7 . . ?
C33 C34 H41 109.5 . . ?
C33 C34 H42 109.5 . . ?
H41 C34 H42 109.5 . . ?
C33 C34 H43 109.5 . . ?
H41 C34 H43 109.5 . . ?
H42 C34 H43 109.5 . . ?
C24 C25 H32 109.5 . . ?
C24 C25 H33 109.5 . . ?
H32 C25 H33 109.5 . . ?
C24 C25 H34 109.5 . . ?
H32 C25 H34 109.5 . . ?
H33 C25 H34 109.5 . . ?
C17 C18 H16 109.5 . . ?
C17 C18 H17 109.5 . . ?
H16 C18 H17 109.5 . . ?
C17 C18 H18 109.5 . . ?
H16 C18 H18 109.5 . . ?
H17 C18 H18 109.5 . . ?
C35 C36 H46 109.5 . . ?
C35 C36 H47 109.5 . . ?
H46 C36 H47 109.5 . . ?
C35 C36 H48 109.5 . . ?
H46 C36 H48 109.5 . . ?
H47 C36 H48 109.5 . . ?
C38 C39 H52 109.5 . . ?
C38 C39 H53 109.5 . . ?
H52 C39 H53 109.5 . . ?
C38 C39 H54 109.5 . . ?
H52 C39 H54 109.5 . . ?
H53 C39 H54 109.5 . . ?

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
C6 N2 C10 C15 -94.5(7) . . . . ?
Fe1 N2 C10 C15 89.6(6) . . . . ?
C6 N2 C10 C11 84.5(8) . . . . ?
Fe1 N2 C10 C11 -91.3(7) . . . . ?
C11 C10 C15 C14 -3.4(9) . . . . ?
N2 C10 C15 C14 175.6(5) . . . . ?
C11 C10 C15 C21 177.9(6) . . . . ?
N2 C10 C15 C21 -3.1(8) . . . . ?
C30 C31 C26 C27 2.3(9) . . . . ?
C37 C31 C26 C27 -175.6(6) . . . . ?
C30 C31 C26 N3 -178.8(5) . . . . ?
C37 C31 C26 N3 3.4(9) . . . . ?
C8 N3 C26 C27 -109.4(7) . . . . ?
Fe1 N3 C26 C27 71.7(7) . . . . ?
C8 N3 C26 C31 71.6(8) . . . . ?
Fe1 N3 C26 C31 -107.2(6) . . . . ?
C10 C15 C14 C13 0.6(10) . . . . ?
C21 C15 C14 C13 179.3(6) . . . . ?
C1 N1 C5 C4 -1.0(10) . . . . ?
Fe1 N1 C5 C4 170.4(5) . . . . ?
C1 N1 C5 C8 176.7(6) . . . . ?
Fe1 N1 C5 C8 -11.9(7) . . . . ?
N1 C5 C4 C3 0.2(10) . . . . ?
C8 C5 C4 C3 -177.2(7) . . . . ?
C31 C26 C27 C28 -1.8(10) . . . . ?
N3 C26 C27 C28 179.3(6) . . . . ?
C31 C26 C27 C32 176.0(6) . . . . ?
N3 C26 C27 C32 -2.9(9) . . . . ?
C5 N1 C1 C2 1.1(9) . . . . ?
Fe1 N1 C1 C2 -170.4(5) . . . . ?
C5 N1 C1 C6 -174.8(6) . . . . ?
Fe1 N1 C1 C6 13.7(7) . . . . ?
C10 N2 C6 C1 170.2(5) . . . . ?
Fe1 N2 C6 C1 -13.5(7) . . . . ?
C10 N2 C6 C7 -8.2(10) . . . . ?
Fe1 N2 C6 C7 168.2(5) . . . . ?
N1 C1 C6 N2 0.7(8) . . . . ?
C2 C1 C6 N2 -175.0(6) . . . . ?
N1 C1 C6 C7 179.2(6) . . . . ?
C2 C1 C6 C7 3.5(10) . . . . ?
C26 C31 C30 C29 -1.1(10) . . . . ?
C37 C31 C30 C29 176.7(6) . . . . ?
C15 C10 C11 C12 3.4(9) . . . . ?
N2 C10 C11 C12 -175.6(5) . . . . ?
C15 C10 C11 C16 -175.3(6) . . . . ?
N2 C10 C11 C16 5.7(9) . . . . ?
C5 C4 C3 C2 0.5(11) . . . . ?
C14 C15 C21 C22 -90.0(7) . . . . ?
C10 C15 C21 C22 88.6(7) . . . . ?
C14 C15 C21 C24 33.2(8) . . . . ?
C10 C15 C21 C24 -148.2(6) . . . . ?
C25 C24 C21 C15 59.6(8) . . . . ?
C25 C24 C21 C22 -177.7(6) . . . . ?
C10 C11 C12 C13 -0.6(10) . . . . ?
C16 C11 C12 C13 178.1(6) . . . . ?
C28 C27 C32 C33 -64.3(8) . . . . ?
C26 C27 C32 C33 118.0(7) . . . . ?
C28 C27 C32 C35 59.9(8) . . . . ?
C26 C27 C32 C35 -117.8(7) . . . . ?
C26 N3 C8 C5 -168.4(5) . . . . ?
Fe1 N3 C8 C5 10.6(7) . . . . ?
C26 N3 C8 C9 8.5(10) . . . . ?
Fe1 N3 C8 C9 -172.5(5) . . . . ?
N1 C5 C8 N3 0.1(9) . . . . ?
C4 C5 C8 N3 177.7(7) . . . . ?
N1 C5 C8 C9 -177.1(6) . . . . ?
C4 C5 C8 C9 0.5(10) . . . . ?
C30 C31 C37 C38 37.6(9) . . . . ?
C26 C31 C37 C38 -144.7(7) . . . . ?
C30 C31 C37 C40 -91.3(8) . . . . ?
C26 C31 C37 C40 86.4(8) . . . . ?
C38 C37 C40 C41 -48.7(9) . . . . ?
C31 C37 C40 C41 80.4(8) . . . . ?
C11 C12 C13 C14 -2.0(10) . . . . ?
C15 C14 C13 C12 2.0(10) . . . . ?
C31 C30 C29 C28 -0.4(10) . . . . ?
C12 C11 C16 C19 -57.4(8) . . . . ?
C10 C11 C16 C19 121.3(7) . . . . ?
C12 C11 C16 C17 65.3(8) . . . . ?
C10 C11 C16 C17 -116.1(7) . . . . ?
C20 C19 C16 C11 -65.9(7) . . . . ?
C20 C19 C16 C17 170.9(6) . . . . ?
C26 C27 C28 C29 0.2(10) . . . . ?
C32 C27 C28 C29 -177.7(6) . . . . ?
C30 C29 C28 C27 0.9(10) . . . . ?
C31 C37 C38 C39 169.0(6) . . . . ?
C40 C37 C38 C39 -63.8(9) . . . . ?
C15 C21 C22 C23 -165.4(6) . . . . ?
C24 C21 C22 C23 69.9(8) . . . . ?
C27 C32 C35 C36 171.5(6) . . . . ?
C33 C32 C35 C36 -64.6(8) . . . . ?
C4 C3 C2 C1 -0.4(11) . . . . ?
N1 C1 C2 C3 -0.4(10) . . . . ?
C6 C1 C2 C3 175.0(6) . . . . ?
C11 C16 C17 C18 159.7(6) . . . . ?
C19 C16 C17 C18 -77.1(7) . . . . ?
C27 C32 C33 C34 -66.7(8) . . . . ?
C35 C32 C33 C34 170.6(7) . . . . ?

_refine_diff_density_max         0.458
_refine_diff_density_min         -0.421
_refine_diff_density_rms         0.079

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/pentane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_4hepfeclo
_database_code_depnum_ccdc_archive 'CCDC 1416775'
_audit_update_record             
;
2015-08-04 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H75 Cl4 Fe2 N3 O'
_chemical_formula_sum            'C49 H75 Cl4 Fe2 N3 O'
_chemical_formula_weight         975.62

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   16.951(4)
_cell_length_b                   22.374(6)
_cell_length_c                   13.224(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5015(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    93
_cell_measurement_reflns_used    14557
_cell_measurement_theta_min      2.9
_cell_measurement_theta_max      31.7

_exptl_crystal_description       Block
_exptl_crystal_colour            Red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.292
_exptl_crystal_F_000             2072
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.829
_shelx_estimated_absorpt_T_min   0.852
_shelx_estimated_absorpt_T_max   0.886
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.788
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            35235
_diffrn_reflns_av_unetI/netI     0.0915
_diffrn_reflns_av_R_equivalents  0.0888
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.855
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.990
_reflns_number_total             9714
_reflns_number_gt                8736
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.894
_reflns_Friedel_fraction_max     0.974
_reflns_Friedel_fraction_full    0.981

_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.
;

_computing_data_collection       'RIGAKU CrystalClear'
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto, et al.)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0214P)²+5.8657P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 3130 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.080(12)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         9714
_refine_ls_number_parameters     542
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0695
_refine_ls_wR_factor_ref         0.1130
_refine_ls_wR_factor_gt          0.1094
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.001

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 0.20584(6) 0.14325(4) 0.55179(8) 0.0152(2) Uani 1 1 d . . . . .
Fe2 Fe 0.10891(6) 0.06876(5) 0.74064(8) 0.0202(2) Uani 1 1 d . . . . .
Cl1 Cl 0.32993(10) 0.16827(8) 0.52156(14) 0.0216(4) Uani 1 1 d . . . . .
Cl3 Cl 0.03492(12) 0.01238(9) 0.63910(15) 0.0279(5) Uani 1 1 d . . . . .
Cl4 Cl 0.02943(13) 0.13775(9) 0.80324(17) 0.0354(5) Uani 1 1 d . . . . .
Cl2 Cl 0.15933(12) 0.01265(10) 0.86283(16) 0.0313(5) Uani 1 1 d . . . . .
O1 O 0.1859(3) 0.1027(2) 0.6668(4) 0.0170(11) Uani 1 1 d . . . . .
N2 N 0.1647(3) 0.2338(3) 0.5999(4) 0.0139(13) Uani 1 1 d . . . . .
N1 N 0.0912(3) 0.1501(3) 0.5028(4) 0.0138(13) Uani 1 1 d . . . . .
N3 N 0.1904(3) 0.0710(2) 0.4379(4) 0.0132(13) Uani 1 1 d . . . . .
C15 C 0.2180(4) 0.3349(3) 0.5729(5) 0.0159(16) Uani 1 1 d . . . . .
C35 C 0.2784(4) 0.0387(3) 0.2988(5) 0.0180(17) Uani 1 1 d . . . . .
C30 C 0.2503(4) 0.0299(3) 0.3982(5) 0.0140(15) Uani 1 1 d . . . . .
C11 C 0.2623(4) 0.2760(3) 0.7195(5) 0.0181(17) Uani 1 1 d . . . . .
C6 C 0.0889(4) 0.2399(3) 0.5995(5) 0.0148(16) Uani 1 1 d . . . . .
C12 C 0.3151(4) 0.3225(3) 0.7425(6) 0.0212(16) Uani 1 1 d . . . . .
H10 H 0.3485 0.3188 0.7999 0.025 Uiso 1 1 calc R U . . .
C31 C 0.2747(4) -0.0191(3) 0.4564(5) 0.0144(16) Uani 1 1 d . . . . .
C23 C 0.1650(5) 0.3464(3) 0.4800(5) 0.0215(18) Uani 1 1 d . . . . .
H28 H 0.1314 0.3102 0.4694 0.026 Uiso 1 1 calc R U . . .
C33 C 0.3536(4) -0.0525(3) 0.3144(6) 0.0209(17) Uani 1 1 d . . . . .
H44 H 0.3890 -0.0808 0.2859 0.025 Uiso 1 1 calc R U . . .
C1 C 0.0454(4) 0.1936(3) 0.5414(5) 0.0141(15) Uani 1 1 d . . . . .
C5 C 0.0594(4) 0.1052(3) 0.4488(5) 0.0154(16) Uani 1 1 d . . . . .
C37 C 0.2235(5) -0.0915(3) 0.5935(6) 0.0249(19) Uani 1 1 d . . . . .
H47 H 0.2697 -0.1182 0.5864 0.030 Uiso 1 1 calc R U . . .
H48 H 0.2073 -0.0921 0.6654 0.030 Uiso 1 1 calc R U . . .
C16 C 0.2554(4) 0.2227(3) 0.7902(5) 0.0204(18) Uani 1 1 d . . . . .
H13 H 0.2214 0.1917 0.7575 0.024 Uiso 1 1 calc R U . . .
C2 C -0.0356(4) 0.1943(3) 0.5230(5) 0.0209(17) Uani 1 1 d . . . . .
H1 H -0.0681 0.2248 0.5507 0.025 Uiso 1 1 calc R U . . .
C46 C 0.0752(5) 0.1389(4) 0.1752(7) 0.035(2) Uani 1 1 d . . . . .
H66 H 0.0398 0.1055 0.1908 0.053 Uiso 1 1 calc R U . . .
H67 H 0.0452 0.1709 0.1423 0.053 Uiso 1 1 calc R U . . .
H68 H 0.0985 0.1541 0.2380 0.053 Uiso 1 1 calc R U . . .
C13 C 0.3197(4) 0.3732(4) 0.6839(6) 0.0228(19) Uani 1 1 d . . . . .
H11 H 0.3567 0.4035 0.7007 0.027 Uiso 1 1 calc R U . . .
C8 C 0.1179(4) 0.0595(3) 0.4164(5) 0.0141(16) Uani 1 1 d . . . . .
C34 C 0.3295(4) -0.0036(3) 0.2585(6) 0.0203(17) Uani 1 1 d . . . . .
H45 H 0.3482 0.0011 0.1912 0.024 Uiso 1 1 calc R U . . .
C7 C 0.0416(4) 0.2881(3) 0.6502(6) 0.0212(17) Uani 1 1 d . . . . .
H4 H 0.0772 0.3157 0.6851 0.032 Uiso 1 1 calc R U . . .
H5 H 0.0054 0.2701 0.6993 0.032 Uiso 1 1 calc R U . . .
H6 H 0.0111 0.3100 0.5992 0.032 Uiso 1 1 calc R U . . .
C25 C 0.0347(5) 0.3976(4) 0.4358(6) 0.031(2) Uani 1 1 d . . . . .
H31 H 0.0084 0.3587 0.4472 0.037 Uiso 1 1 calc R U . . .
H32 H 0.0490 0.4002 0.3633 0.037 Uiso 1 1 calc R U . . .
C36 C 0.2492(4) -0.0277(3) 0.5666(6) 0.0206(17) Uani 1 1 d . . . . .
H46 H 0.2019 -0.0018 0.5768 0.025 Uiso 1 1 calc R U . . .
C41 C 0.3890(5) -0.0395(4) 0.6463(6) 0.0285(19) Uani 1 1 d . . . . .
H56 H 0.4128 -0.0432 0.5782 0.034 Uiso 1 1 calc R U . . .
H57 H 0.3772 -0.0802 0.6714 0.034 Uiso 1 1 calc R U . . .
C9 C 0.0872(4) 0.0051(3) 0.3639(6) 0.0211(17) Uani 1 1 d . . . . .
H7 H 0.1313 -0.0215 0.3473 0.032 Uiso 1 1 calc R U . . .
H8 H 0.0601 0.0169 0.3016 0.032 Uiso 1 1 calc R U . . .
H9 H 0.0501 -0.0159 0.4084 0.032 Uiso 1 1 calc R U . . .
C27 C 0.2128(5) 0.3566(4) 0.3840(6) 0.0268(19) Uani 1 1 d . . . . .
H36 H 0.1780 0.3747 0.3322 0.032 Uiso 1 1 calc R U . . .
H37 H 0.2553 0.3857 0.3988 0.032 Uiso 1 1 calc R U . . .
C32 C 0.3263(4) -0.0601(3) 0.4116(6) 0.0202(17) Uani 1 1 d . . . . .
H43 H 0.3429 -0.0940 0.4492 0.024 Uiso 1 1 calc R U . . .
C24 C 0.1091(5) 0.4008(4) 0.4995(6) 0.0283(19) Uani 1 1 d . . . . .
H29 H 0.0944 0.4018 0.5720 0.034 Uiso 1 1 calc R U . . .
H30 H 0.1376 0.4383 0.4838 0.034 Uiso 1 1 calc R U . . .
C39 C 0.1263(5) -0.1767(4) 0.5691(6) 0.037(2) Uani 1 1 d . . . . .
H51 H 0.1705 -0.2048 0.5748 0.055 Uiso 1 1 calc R U . . .
H52 H 0.0872 -0.1926 0.5217 0.055 Uiso 1 1 calc R U . . .
H53 H 0.1019 -0.1713 0.6357 0.055 Uiso 1 1 calc R U . . .
C4 C -0.0207(4) 0.1046(3) 0.4257(6) 0.0190(17) Uani 1 1 d . . . . .
H3 H -0.0427 0.0738 0.3850 0.023 Uiso 1 1 calc R U . . .
C47 C 0.3219(5) 0.1243(4) 0.1813(6) 0.0249(19) Uani 1 1 d . . . . .
H69 H 0.3521 0.0955 0.1397 0.030 Uiso 1 1 calc R U . . .
H70 H 0.3004 0.1551 0.1352 0.030 Uiso 1 1 calc R U . . .
C3 C -0.0672(4) 0.1499(4) 0.4635(5) 0.0234(19) Uani 1 1 d . . . . .
H2 H -0.1220 0.1504 0.4484 0.028 Uiso 1 1 calc R U . . .
C14 C 0.2708(4) 0.3806(4) 0.6004(6) 0.0238(19) Uani 1 1 d . . . . .
H12 H 0.2730 0.4164 0.5620 0.029 Uiso 1 1 calc R U . . .
C44 C 0.1934(5) 0.0685(4) 0.1491(6) 0.029(2) Uani 1 1 d . . . . .
H62 H 0.2240 0.0500 0.0935 0.035 Uiso 1 1 calc R U . . .
H63 H 0.1595 0.0370 0.1789 0.035 Uiso 1 1 calc R U . . .
C10 C 0.2138(4) 0.2830(3) 0.6333(5) 0.0156(16) Uani 1 1 d . . . . .
C40 C 0.3130(4) -0.0040(4) 0.6387(6) 0.0237(18) Uani 1 1 d . . . . .
H54 H 0.3265 0.0371 0.6176 0.028 Uiso 1 1 calc R U . . .
H55 H 0.2897 -0.0014 0.7073 0.028 Uiso 1 1 calc R U . . .
C18 C 0.1381(6) 0.2728(4) 0.8864(7) 0.045(3) Uani 1 1 d . . . . .
H16 H 0.1024 0.2483 0.8441 0.054 Uiso 1 1 calc R U . . .
H17 H 0.1442 0.3122 0.8532 0.054 Uiso 1 1 calc R U . . .
C43 C 0.2522(4) 0.0909(3) 0.2318(6) 0.0212(17) Uani 1 1 d . . . . .
H61 H 0.2235 0.1202 0.2756 0.025 Uiso 1 1 calc R U . . .
C20 C 0.3365(5) 0.1951(4) 0.8134(6) 0.030(2) Uani 1 1 d . . . . .
H21 H 0.3659 0.1904 0.7492 0.036 Uiso 1 1 calc R U . . .
H22 H 0.3666 0.2231 0.8567 0.036 Uiso 1 1 calc R U . . .
C21 C 0.3323(5) 0.1344(4) 0.8662(7) 0.037(2) Uani 1 1 d . . . . .
H23 H 0.2961 0.1372 0.9249 0.044 Uiso 1 1 calc R U . . .
H24 H 0.3104 0.1044 0.8189 0.044 Uiso 1 1 calc R U . . .
C49 C 0.4501(5) 0.1814(4) 0.1997(7) 0.042(3) Uani 1 1 d . . . . .
H73 H 0.4800 0.1496 0.1662 0.062 Uiso 1 1 calc R U . . .
H74 H 0.4841 0.2016 0.2490 0.062 Uiso 1 1 calc R U . . .
H75 H 0.4320 0.2103 0.1491 0.062 Uiso 1 1 calc R U . . .
C26 C -0.0223(5) 0.4481(4) 0.4622(7) 0.033(2) Uani 1 1 d . . . . .
H33 H -0.0381 0.4447 0.5332 0.049 Uiso 1 1 calc R U . . .
H34 H -0.0691 0.4454 0.4190 0.049 Uiso 1 1 calc R U . . .
H35 H 0.0037 0.4867 0.4513 0.049 Uiso 1 1 calc R U . . .
C28 C 0.2495(5) 0.3006(3) 0.3404(6) 0.026(2) Uani 1 1 d . . . . .
H38 H 0.2759 0.2782 0.3954 0.032 Uiso 1 1 calc R U . . .
H39 H 0.2904 0.3121 0.2905 0.032 Uiso 1 1 calc R U . . .
C38 C 0.1568(5) -0.1163(3) 0.5305(6) 0.0270(19) Uani 1 1 d . . . . .
H49 H 0.1752 -0.1211 0.4599 0.032 Uiso 1 1 calc R U . . .
H50 H 0.1128 -0.0873 0.5302 0.032 Uiso 1 1 calc R U . . .
C45 C 0.1405(5) 0.1175(4) 0.1047(6) 0.036(2) Uani 1 1 d . . . . .
H64 H 0.1739 0.1522 0.0864 0.043 Uiso 1 1 calc R U . . .
H65 H 0.1162 0.1023 0.0417 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2146(6) 0.2438(5) 0.8926(7) 0.052(3) Uani 1 1 d . . . . .
H14 H 0.2088 0.2082 0.9367 0.063 Uiso 1 1 calc R U . . .
H15 H 0.2512 0.2715 0.9271 0.063 Uiso 1 1 calc R U . . .
C19 C 0.1016(5) 0.2815(4) 0.9885(7) 0.040(2) Uani 1 1 d . . . . .
H18 H 0.0900 0.2424 1.0186 0.060 Uiso 1 1 calc R U . . .
H19 H 0.0526 0.3044 0.9816 0.060 Uiso 1 1 calc R U . . .
H20 H 0.1384 0.3033 1.0322 0.060 Uiso 1 1 calc R U . . .
C22 C 0.4126(6) 0.1138(5) 0.9022(8) 0.060(3) Uani 1 1 d . . . . .
H25 H 0.4501 0.1156 0.8460 0.090 Uiso 1 1 calc R U . . .
H26 H 0.4089 0.0727 0.9270 0.090 Uiso 1 1 calc R U . . .
H27 H 0.4307 0.1400 0.9570 0.090 Uiso 1 1 calc R U . . .
C48 C 0.3780(4) 0.1541(4) 0.2547(6) 0.0283(19) Uani 1 1 d . . . . .
H71 H 0.3964 0.1243 0.3048 0.034 Uiso 1 1 calc R U . . .
H72 H 0.3497 0.1860 0.2917 0.034 Uiso 1 1 calc R U . . .
C42 C 0.4484(5) -0.0092(4) 0.7181(7) 0.047(3) Uani 1 1 d . . . . .
H58 H 0.4552 0.0327 0.6983 0.071 Uiso 1 1 calc R U . . .
H59 H 0.4993 -0.0298 0.7139 0.071 Uiso 1 1 calc R U . . .
H60 H 0.4286 -0.0112 0.7876 0.071 Uiso 1 1 calc R U . . .
C29 C 0.1899(5) 0.2600(4) 0.2892(7) 0.044(3) Uani 1 1 d . . . . .
H40 H 0.1535 0.2439 0.3400 0.066 Uiso 1 1 calc R U . . .
H41 H 0.2175 0.2270 0.2558 0.066 Uiso 1 1 calc R U . . .
H42 H 0.1601 0.2829 0.2389 0.066 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 O1 1.803(5) . ?
Fe1 N1 2.054(6) . ?
Fe1 Cl1 2.213(2) . ?
Fe1 N3 2.225(6) . ?
Fe1 N2 2.236(6) . ?
Fe2 O1 1.799(5) . ?
Fe2 Cl4 2.210(2) . ?
Fe2 Cl2 2.217(2) . ?
Fe2 Cl3 2.229(2) . ?
N2 C6 1.292(8) . ?
N2 C10 1.449(9) . ?
N1 C5 1.346(9) . ?
N1 C1 1.346(8) . ?
N3 C8 1.288(9) . ?
N3 C30 1.467(9) . ?
C15 C14 1.407(10) . ?
C15 C10 1.409(9) . ?
C15 C23 1.543(10) . ?
C35 C34 1.388(10) . ?
C35 C30 1.412(10) . ?
C35 C43 1.533(10) . ?
C30 C31 1.402(10) . ?
C11 C12 1.406(10) . ?
C11 C10 1.414(10) . ?
C11 C16 1.520(9) . ?
C6 C1 1.485(9) . ?
C6 C7 1.503(9) . ?
C12 C13 1.377(10) . ?
C12 H10 0.9500 . ?
C31 C32 1.399(10) . ?
C31 C36 1.532(10) . ?
C23 C27 1.524(10) . ?
C23 C24 1.565(10) . ?
C23 H28 1.0000 . ?
C33 C32 1.376(10) . ?
C33 C34 1.382(10) . ?
C33 H44 0.9500 . ?
C1 C2 1.394(9) . ?
C5 C4 1.392(10) . ?
C5 C8 1.488(10) . ?
C37 C38 1.511(10) . ?
C37 C36 1.532(9) . ?
C37 H47 0.9900 . ?
C37 H48 0.9900 . ?
C16 C20 1.538(10) . ?
C16 C17 1.593(12) . ?
C16 H13 1.0000 . ?
C2 C3 1.377(10) . ?
C2 H1 0.9500 . ?
C46 C45 1.525(12) . ?
C46 H66 0.9800 . ?
C46 H67 0.9800 . ?
C46 H68 0.9800 . ?
C13 C14 1.392(10) . ?
C13 H11 0.9500 . ?
C8 C9 1.496(9) . ?
C34 H45 0.9500 . ?
C7 H4 0.9800 . ?
C7 H5 0.9800 . ?
C7 H6 0.9800 . ?
C25 C24 1.518(11) . ?
C25 C26 1.528(11) . ?
C25 H31 0.9900 . ?
C25 H32 0.9900 . ?
C36 C40 1.536(10) . ?
C36 H46 1.0000 . ?
C41 C40 1.516(10) . ?
C41 C42 1.541(11) . ?
C41 H56 0.9900 . ?
C41 H57 0.9900 . ?
C9 H7 0.9800 . ?
C9 H8 0.9800 . ?
C9 H9 0.9800 . ?
C27 C28 1.514(10) . ?
C27 H36 0.9900 . ?
C27 H37 0.9900 . ?
C32 H43 0.9500 . ?
C24 H29 0.9900 . ?
C24 H30 0.9900 . ?
C39 C38 1.534(10) . ?
C39 H51 0.9800 . ?
C39 H52 0.9800 . ?
C39 H53 0.9800 . ?
C4 C3 1.378(10) . ?
C4 H3 0.9500 . ?
C47 C48 1.514(11) . ?
C47 C43 1.549(10) . ?
C47 H69 0.9900 . ?
C47 H70 0.9900 . ?
C3 H2 0.9500 . ?
C14 H12 0.9500 . ?
C44 C45 1.535(11) . ?
C44 C43 1.562(10) . ?
C44 H62 0.9900 . ?
C44 H63 0.9900 . ?
C40 H54 0.9900 . ?
C40 H55 0.9900 . ?
C18 C17 1.453(13) . ?
C18 C19 1.497(11) . ?
C18 H16 0.9900 . ?
C18 H17 0.9900 . ?
C43 H61 1.0000 . ?
C20 C21 1.529(11) . ?
C20 H21 0.9900 . ?
C20 H22 0.9900 . ?
C21 C22 1.514(12) . ?
C21 H23 0.9900 . ?
C21 H24 0.9900 . ?
C49 C48 1.549(10) . ?
C49 H73 0.9800 . ?
C49 H74 0.9800 . ?
C49 H75 0.9800 . ?
C26 H33 0.9800 . ?
C26 H34 0.9800 . ?
C26 H35 0.9800 . ?
C28 C29 1.518(11) . ?
C28 H38 0.9900 . ?
C28 H39 0.9900 . ?
C38 H49 0.9900 . ?
C38 H50 0.9900 . ?
C45 H64 0.9900 . ?
C45 H65 0.9900 . ?
C17 H14 0.9900 . ?
C17 H15 0.9900 . ?
C19 H18 0.9800 . ?
C19 H19 0.9800 . ?
C19 H20 0.9800 . ?
C22 H25 0.9800 . ?
C22 H26 0.9800 . ?
C22 H27 0.9800 . ?
C48 H71 0.9900 . ?
C48 H72 0.9900 . ?
C42 H58 0.9800 . ?
C42 H59 0.9800 . ?
C42 H60 0.9800 . ?
C29 H40 0.9800 . ?
C29 H41 0.9800 . ?
C29 H42 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
O1 Fe1 N1 97.3(2) . . ?
O1 Fe1 Cl1 117.24(17) . . ?
N1 Fe1 Cl1 145.41(17) . . ?
O1 Fe1 N3 100.6(2) . . ?
N1 Fe1 N3 74.3(2) . . ?
Cl1 Fe1 N3 99.97(16) . . ?
O1 Fe1 N2 99.1(2) . . ?
N1 Fe1 N2 74.1(2) . . ?
Cl1 Fe1 N2 96.82(16) . . ?
N3 Fe1 N2 144.6(2) . . ?
O1 Fe2 Cl4 110.56(17) . . ?
O1 Fe2 Cl2 110.79(17) . . ?
Cl4 Fe2 Cl2 110.94(10) . . ?
O1 Fe2 Cl3 108.67(17) . . ?
Cl4 Fe2 Cl3 106.14(9) . . ?
Cl2 Fe2 Cl3 109.61(9) . . ?
Fe2 O1 Fe1 143.8(3) . . ?
C6 N2 C10 119.6(6) . . ?
C6 N2 Fe1 113.8(5) . . ?
C10 N2 Fe1 126.6(4) . . ?
C5 N1 C1 120.6(6) . . ?
C5 N1 Fe1 119.4(5) . . ?
C1 N1 Fe1 118.7(5) . . ?
C8 N3 C30 117.2(6) . . ?
C8 N3 Fe1 114.0(5) . . ?
C30 N3 Fe1 128.1(4) . . ?
C14 C15 C10 119.0(6) . . ?
C14 C15 C23 117.0(6) . . ?
C10 C15 C23 124.0(6) . . ?
C34 C35 C30 118.2(7) . . ?
C34 C35 C43 118.6(7) . . ?
C30 C35 C43 123.1(6) . . ?
C31 C30 C35 121.4(7) . . ?
C31 C30 N3 119.9(6) . . ?
C35 C30 N3 118.6(6) . . ?
C12 C11 C10 117.5(7) . . ?
C12 C11 C16 119.7(7) . . ?
C10 C11 C16 122.6(7) . . ?
N2 C6 C1 115.0(6) . . ?
N2 C6 C7 127.2(7) . . ?
C1 C6 C7 117.8(6) . . ?
C13 C12 C11 121.6(7) . . ?
C13 C12 H10 119.2 . . ?
C11 C12 H10 119.2 . . ?
C32 C31 C30 117.6(7) . . ?
C32 C31 C36 119.8(6) . . ?
C30 C31 C36 122.6(6) . . ?
C27 C23 C15 112.3(6) . . ?
C27 C23 C24 110.0(6) . . ?
C15 C23 C24 110.6(6) . . ?
C27 C23 H28 107.9 . . ?
C15 C23 H28 107.9 . . ?
C24 C23 H28 107.9 . . ?
C32 C33 C34 119.9(7) . . ?
C32 C33 H44 120.0 . . ?
C34 C33 H44 120.0 . . ?
N1 C1 C2 120.7(7) . . ?
N1 C1 C6 114.4(6) . . ?
C2 C1 C6 124.8(6) . . ?
N1 C5 C4 121.1(7) . . ?
N1 C5 C8 113.5(6) . . ?
C4 C5 C8 125.5(7) . . ?
C38 C37 C36 115.3(6) . . ?
C38 C37 H47 108.5 . . ?
C36 C37 H47 108.5 . . ?
C38 C37 H48 108.5 . . ?
C36 C37 H48 108.5 . . ?
H47 C37 H48 107.5 . . ?
C11 C16 C20 111.7(6) . . ?
C11 C16 C17 108.9(6) . . ?
C20 C16 C17 109.7(7) . . ?
C11 C16 H13 108.8 . . ?
C20 C16 H13 108.8 . . ?
C17 C16 H13 108.8 . . ?
C3 C2 C1 118.3(7) . . ?
C3 C2 H1 120.8 . . ?
C1 C2 H1 120.8 . . ?
C45 C46 H66 109.5 . . ?
C45 C46 H67 109.5 . . ?
H66 C46 H67 109.5 . . ?
C45 C46 H68 109.5 . . ?
H66 C46 H68 109.5 . . ?
H67 C46 H68 109.5 . . ?
C12 C13 C14 120.7(7) . . ?
C12 C13 H11 119.6 . . ?
C14 C13 H11 119.6 . . ?
N3 C8 C5 115.9(6) . . ?
N3 C8 C9 126.6(7) . . ?
C5 C8 C9 117.5(6) . . ?
C33 C34 C35 121.2(7) . . ?
C33 C34 H45 119.4 . . ?
C35 C34 H45 119.4 . . ?
C6 C7 H4 109.5 . . ?
C6 C7 H5 109.5 . . ?
H4 C7 H5 109.5 . . ?
C6 C7 H6 109.5 . . ?
H4 C7 H6 109.5 . . ?
H5 C7 H6 109.5 . . ?
C24 C25 C26 111.3(7) . . ?
C24 C25 H31 109.4 . . ?
C26 C25 H31 109.4 . . ?
C24 C25 H32 109.4 . . ?
C26 C25 H32 109.4 . . ?
H31 C25 H32 108.0 . . ?
C31 C36 C37 114.7(6) . . ?
C31 C36 C40 110.4(6) . . ?
C37 C36 C40 112.1(6) . . ?
C31 C36 H46 106.3 . . ?
C37 C36 H46 106.3 . . ?
C40 C36 H46 106.3 . . ?
C40 C41 C42 111.5(7) . . ?
C40 C41 H56 109.3 . . ?
C42 C41 H56 109.3 . . ?
C40 C41 H57 109.3 . . ?
C42 C41 H57 109.3 . . ?
H56 C41 H57 108.0 . . ?
C8 C9 H7 109.5 . . ?
C8 C9 H8 109.5 . . ?
H7 C9 H8 109.5 . . ?
C8 C9 H9 109.5 . . ?
H7 C9 H9 109.5 . . ?
H8 C9 H9 109.5 . . ?
C28 C27 C23 114.3(7) . . ?
C28 C27 H36 108.7 . . ?
C23 C27 H36 108.7 . . ?
C28 C27 H37 108.7 . . ?
C23 C27 H37 108.7 . . ?
H36 C27 H37 107.6 . . ?
C33 C32 C31 121.6(7) . . ?
C33 C32 H43 119.2 . . ?
C31 C32 H43 119.2 . . ?
C25 C24 C23 112.0(6) . . ?
C25 C24 H29 109.2 . . ?
C23 C24 H29 109.2 . . ?
C25 C24 H30 109.2 . . ?
C23 C24 H30 109.2 . . ?
H29 C24 H30 107.9 . . ?
C38 C39 H51 109.5 . . ?
C38 C39 H52 109.5 . . ?
H51 C39 H52 109.5 . . ?
C38 C39 H53 109.5 . . ?
H51 C39 H53 109.5 . . ?
H52 C39 H53 109.5 . . ?
C3 C4 C5 118.1(7) . . ?
C3 C4 H3 121.0 . . ?
C5 C4 H3 121.0 . . ?
C48 C47 C43 114.5(6) . . ?
C48 C47 H69 108.6 . . ?
C43 C47 H69 108.6 . . ?
C48 C47 H70 108.6 . . ?
C43 C47 H70 108.6 . . ?
H69 C47 H70 107.6 . . ?
C2 C3 C4 121.1(7) . . ?
C2 C3 H2 119.5 . . ?
C4 C3 H2 119.5 . . ?
C13 C14 C15 119.9(7) . . ?
C13 C14 H12 120.1 . . ?
C15 C14 H12 120.1 . . ?
C45 C44 C43 114.2(7) . . ?
C45 C44 H62 108.7 . . ?
C43 C44 H62 108.7 . . ?
C45 C44 H63 108.7 . . ?
C43 C44 H63 108.7 . . ?
H62 C44 H63 107.6 . . ?
C15 C10 C11 121.3(7) . . ?
C15 C10 N2 118.8(6) . . ?
C11 C10 N2 119.6(6) . . ?
C41 C40 C36 117.3(7) . . ?
C41 C40 H54 108.0 . . ?
C36 C40 H54 108.0 . . ?
C41 C40 H55 108.0 . . ?
C36 C40 H55 108.0 . . ?
H54 C40 H55 107.2 . . ?
C17 C18 C19 112.0(9) . . ?
C17 C18 H16 109.2 . . ?
C19 C18 H16 109.2 . . ?
C17 C18 H17 109.2 . . ?
C19 C18 H17 109.2 . . ?
H16 C18 H17 107.9 . . ?
C35 C43 C47 113.3(6) . . ?
C35 C43 C44 110.1(6) . . ?
C47 C43 C44 109.8(6) . . ?
C35 C43 H61 107.8 . . ?
C47 C43 H61 107.8 . . ?
C44 C43 H61 107.8 . . ?
C21 C20 C16 113.9(7) . . ?
C21 C20 H21 108.8 . . ?
C16 C20 H21 108.8 . . ?
C21 C20 H22 108.8 . . ?
C16 C20 H22 108.8 . . ?
H21 C20 H22 107.7 . . ?
C22 C21 C20 111.8(8) . . ?
C22 C21 H23 109.3 . . ?
C20 C21 H23 109.3 . . ?
C22 C21 H24 109.3 . . ?
C20 C21 H24 109.3 . . ?
H23 C21 H24 107.9 . . ?
C48 C49 H73 109.5 . . ?
C48 C49 H74 109.5 . . ?
H73 C49 H74 109.5 . . ?
C48 C49 H75 109.5 . . ?
H73 C49 H75 109.5 . . ?
H74 C49 H75 109.5 . . ?
C25 C26 H33 109.5 . . ?
C25 C26 H34 109.5 . . ?
H33 C26 H34 109.5 . . ?
C25 C26 H35 109.5 . . ?
H33 C26 H35 109.5 . . ?
H34 C26 H35 109.5 . . ?
C27 C28 C29 113.1(7) . . ?
C27 C28 H38 109.0 . . ?
C29 C28 H38 109.0 . . ?
C27 C28 H39 109.0 . . ?
C29 C28 H39 109.0 . . ?
H38 C28 H39 107.8 . . ?
C37 C38 C39 113.1(7) . . ?
C37 C38 H49 109.0 . . ?
C39 C38 H49 109.0 . . ?
C37 C38 H50 109.0 . . ?
C39 C38 H50 109.0 . . ?
H49 C38 H50 107.8 . . ?
C46 C45 C44 114.5(7) . . ?
C46 C45 H64 108.6 . . ?
C44 C45 H64 108.6 . . ?
C46 C45 H65 108.6 . . ?
C44 C45 H65 108.6 . . ?
H64 C45 H65 107.6 . . ?
C18 C17 C16 118.2(8) . . ?
C18 C17 H14 107.8 . . ?
C16 C17 H14 107.8 . . ?
C18 C17 H15 107.8 . . ?
C16 C17 H15 107.8 . . ?
H14 C17 H15 107.1 . . ?
C18 C19 H18 109.5 . . ?
C18 C19 H19 109.5 . . ?
H18 C19 H19 109.5 . . ?
C18 C19 H20 109.5 . . ?
H18 C19 H20 109.5 . . ?
H19 C19 H20 109.5 . . ?
C21 C22 H25 109.5 . . ?
C21 C22 H26 109.5 . . ?
H25 C22 H26 109.5 . . ?
C21 C22 H27 109.5 . . ?
H25 C22 H27 109.5 . . ?
H26 C22 H27 109.5 . . ?
C47 C48 C49 111.6(7) . . ?
C47 C48 H71 109.3 . . ?
C49 C48 H71 109.3 . . ?
C47 C48 H72 109.3 . . ?
C49 C48 H72 109.3 . . ?
H71 C48 H72 108.0 . . ?
C41 C42 H58 109.5 . . ?
C41 C42 H59 109.5 . . ?
H58 C42 H59 109.5 . . ?
C41 C42 H60 109.5 . . ?
H58 C42 H60 109.5 . . ?
H59 C42 H60 109.5 . . ?
C28 C29 H40 109.5 . . ?
C28 C29 H41 109.5 . . ?
H40 C29 H41 109.5 . . ?
C28 C29 H42 109.5 . . ?
H40 C29 H42 109.5 . . ?
H41 C29 H42 109.5 . . ?

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
Cl4 Fe2 O1 Fe1 -68.3(5) . . . . ?
Cl2 Fe2 O1 Fe1 168.3(4) . . . . ?
Cl3 Fe2 O1 Fe1 47.8(5) . . . . ?
N1 Fe1 O1 Fe2 2.5(5) . . . . ?
Cl1 Fe1 O1 Fe2 -179.9(4) . . . . ?
N3 Fe1 O1 Fe2 -72.8(5) . . . . ?
N2 Fe1 O1 Fe2 77.5(5) . . . . ?
C34 C35 C30 C31 1.8(10) . . . . ?
C43 C35 C30 C31 178.8(7) . . . . ?
C34 C35 C30 N3 -174.0(6) . . . . ?
C43 C35 C30 N3 2.9(10) . . . . ?
C8 N3 C30 C31 -91.4(8) . . . . ?
Fe1 N3 C30 C31 77.8(8) . . . . ?
C8 N3 C30 C35 84.6(8) . . . . ?
Fe1 N3 C30 C35 -106.3(6) . . . . ?
C10 N2 C6 C1 165.7(6) . . . . ?
Fe1 N2 C6 C1 -16.4(8) . . . . ?
C10 N2 C6 C7 -14.0(11) . . . . ?
Fe1 N2 C6 C7 163.9(6) . . . . ?
C10 C11 C12 C13 0.2(11) . . . . ?
C16 C11 C12 C13 -176.0(7) . . . . ?
C35 C30 C31 C32 -1.7(10) . . . . ?
N3 C30 C31 C32 174.1(6) . . . . ?
C35 C30 C31 C36 176.1(6) . . . . ?
N3 C30 C31 C36 -8.1(10) . . . . ?
C14 C15 C23 C27 60.6(9) . . . . ?
C10 C15 C23 C27 -122.3(7) . . . . ?
C14 C15 C23 C24 -62.7(8) . . . . ?
C10 C15 C23 C24 114.3(8) . . . . ?
C5 N1 C1 C2 -2.5(10) . . . . ?
Fe1 N1 C1 C2 -169.8(5) . . . . ?
C5 N1 C1 C6 179.8(6) . . . . ?
Fe1 N1 C1 C6 12.6(8) . . . . ?
N2 C6 C1 N1 3.7(9) . . . . ?
C7 C6 C1 N1 -176.5(6) . . . . ?
N2 C6 C1 C2 -173.8(7) . . . . ?
C7 C6 C1 C2 5.9(10) . . . . ?
C1 N1 C5 C4 4.3(10) . . . . ?
Fe1 N1 C5 C4 171.5(5) . . . . ?
C1 N1 C5 C8 -177.0(6) . . . . ?
Fe1 N1 C5 C8 -9.9(8) . . . . ?
C12 C11 C16 C20 -51.8(9) . . . . ?
C10 C11 C16 C20 132.2(8) . . . . ?
C12 C11 C16 C17 69.6(9) . . . . ?
C10 C11 C16 C17 -106.4(8) . . . . ?
N1 C1 C2 C3 -0.6(10) . . . . ?
C6 C1 C2 C3 176.8(7) . . . . ?
C11 C12 C13 C14 1.2(11) . . . . ?
C30 N3 C8 C5 -174.0(6) . . . . ?
Fe1 N3 C8 C5 15.3(8) . . . . ?
C30 N3 C8 C9 6.7(10) . . . . ?
Fe1 N3 C8 C9 -163.9(6) . . . . ?
N1 C5 C8 N3 -4.7(9) . . . . ?
C4 C5 C8 N3 174.0(7) . . . . ?
N1 C5 C8 C9 174.7(6) . . . . ?
C4 C5 C8 C9 -6.7(10) . . . . ?
C32 C33 C34 C35 0.6(11) . . . . ?
C30 C35 C34 C33 -1.3(11) . . . . ?
C43 C35 C34 C33 -178.4(6) . . . . ?
C32 C31 C36 C37 -46.7(9) . . . . ?
C30 C31 C36 C37 135.5(7) . . . . ?
C32 C31 C36 C40 81.2(8) . . . . ?
C30 C31 C36 C40 -96.6(8) . . . . ?
C38 C37 C36 C31 -57.1(9) . . . . ?
C38 C37 C36 C40 175.9(6) . . . . ?
C15 C23 C27 C28 74.1(9) . . . . ?
C24 C23 C27 C28 -162.2(7) . . . . ?
C34 C33 C32 C31 -0.5(11) . . . . ?
C30 C31 C32 C33 1.0(11) . . . . ?
C36 C31 C32 C33 -176.8(7) . . . . ?
C26 C25 C24 C23 175.2(7) . . . . ?
C27 C23 C24 C25 80.6(8) . . . . ?
C15 C23 C24 C25 -154.8(7) . . . . ?
N1 C5 C4 C3 -2.8(11) . . . . ?
C8 C5 C4 C3 178.7(7) . . . . ?
C1 C2 C3 C4 2.0(11) . . . . ?
C5 C4 C3 C2 -0.4(11) . . . . ?
C12 C13 C14 C15 -2.4(11) . . . . ?
C10 C15 C14 C13 2.3(11) . . . . ?
C23 C15 C14 C13 179.5(7) . . . . ?
C14 C15 C10 C11 -0.9(10) . . . . ?
C23 C15 C10 C11 -177.9(6) . . . . ?
C14 C15 C10 N2 -174.5(6) . . . . ?
C23 C15 C10 N2 8.5(10) . . . . ?
C12 C11 C10 C15 -0.3(10) . . . . ?
C16 C11 C10 C15 175.8(6) . . . . ?
C12 C11 C10 N2 173.3(6) . . . . ?
C16 C11 C10 N2 -10.7(10) . . . . ?
C6 N2 C10 C15 -68.7(9) . . . . ?
Fe1 N2 C10 C15 113.6(6) . . . . ?
C6 N2 C10 C11 117.6(8) . . . . ?
Fe1 N2 C10 C11 -60.1(8) . . . . ?
C42 C41 C40 C36 177.8(7) . . . . ?
C31 C36 C40 C41 -71.0(8) . . . . ?
C37 C36 C40 C41 58.3(9) . . . . ?
C34 C35 C43 C47 -51.5(9) . . . . ?
C30 C35 C43 C47 131.5(7) . . . . ?
C34 C35 C43 C44 72.0(8) . . . . ?
C30 C35 C43 C44 -105.0(8) . . . . ?
C48 C47 C43 C35 -62.9(9) . . . . ?
C48 C47 C43 C44 173.5(7) . . . . ?
C45 C44 C43 C35 158.2(7) . . . . ?
C45 C44 C43 C47 -76.3(8) . . . . ?
C11 C16 C20 C21 -168.4(7) . . . . ?
C17 C16 C20 C21 70.8(9) . . . . ?
C16 C20 C21 C22 -170.9(8) . . . . ?
C23 C27 C28 C29 73.8(9) . . . . ?
C36 C37 C38 C39 -172.5(6) . . . . ?
C43 C44 C45 C46 -73.5(9) . . . . ?
C19 C18 C17 C16 171.2(8) . . . . ?
C11 C16 C17 C18 55.6(11) . . . . ?
C20 C16 C17 C18 178.2(8) . . . . ?
C43 C47 C48 C49 174.7(7) . . . . ?

_refine_diff_density_max         0.606
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.081

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/pentane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
####################################################################### 
# 
# 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_mepenfecl2
_database_code_depnum_ccdc_archive 'CCDC 1416776'
_audit_update_record             
;
2015-10-05 deposited with the CCDC.
2015-10-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        
Dichlorido[1,1'-(pyridine-2,6-diyl)bis{N-[2-methyl-6-(pentan-3-yl)phenyl]ethane-1-imine}]iron
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H43 Cl2 Fe N3, 2(C H2 Cl2)'
_chemical_formula_sum            'C35 H47 Cl6 Fe N3'
_chemical_formula_weight         778.30

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'
Fe Fe 0.3463 0.8444 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   10.126(6)
_cell_length_b                   15.208(9)
_cell_length_c                   25.208(15)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3882(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    93
_cell_measurement_reflns_used    10668
_cell_measurement_theta_min      2.1
_cell_measurement_theta_max      31.3

_exptl_crystal_description       Block
_exptl_crystal_colour            Blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.332
_exptl_crystal_F_000             1624
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.829
_shelx_estimated_absorpt_T_min   0.707
_shelx_estimated_absorpt_T_max   0.922
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      93(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724 CCD'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            18066
_diffrn_reflns_av_unetI/netI     0.0923
_diffrn_reflns_av_R_equivalents  0.0798
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.099
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.944
_diffrn_measured_fraction_theta_full 0.940
_diffrn_reflns_Laue_measured_fraction_max 0.944
_diffrn_reflns_Laue_measured_fraction_full 0.940
_diffrn_reflns_point_group_measured_fraction_max 0.900
_diffrn_reflns_point_group_measured_fraction_full 0.899
_reflns_number_total             6879
_reflns_number_gt                5939
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.703
_reflns_Friedel_fraction_max     0.844
_reflns_Friedel_fraction_full    0.846

_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.
;

_computing_data_collection       'RIGAKU CrystalClear'
_computing_cell_refinement       'RIGAKU CrystalClear'
_computing_data_reduction        'RIGAKU CrystalClear'
_computing_structure_solution    'SHELXT-2014/4 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/6 (Sheldrick, 2014)'
_computing_molecular_graphics    ORTEP-III
_computing_publication_material  'Yadokari-XG (Wakita, Nemoto, et al.)'
_refine_special_details          
;
 RIGU and ISOR were used for benzene rings of C10-C15 and C22-C27 because the aryl groups were slightly disordered.

 RIGU 0.01 0.01 C10 C11 C12 C13 C14 C15
 RIGU 0.01 0.01 C22 C23 C24 C25 C26 C27
 ISOR 0.005 0.005 C13
 ISOR 0.005 0.005 C15
 ISOR 0.005 0.005 C21
 ISOR 0.005 0.005 C23
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0797P)²+38.3917P] 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     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1914 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.375(19)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         6879
_refine_ls_number_parameters     414
_refine_ls_number_restraints     96
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0919
_refine_ls_wR_factor_ref         0.2461
_refine_ls_wR_factor_gt          0.2268
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.004
_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
Cl5 Cl 1.0190(5) 0.5778(3) 0.73643(16) 0.0407(10) Uani 1 1 d . . . . .
Cl6 Cl 0.9653(5) 0.6777(3) 0.63887(17) 0.0454(10) Uani 1 1 d . . . . .
Cl3 Cl 0.6422(6) 0.6172(4) 0.5924(3) 0.0774(19) Uani 1 1 d . . . . .
Cl4 Cl 0.5687(8) 0.7270(4) 0.4991(2) 0.079(2) Uani 1 1 d . . . . .
C35 C 0.8935(19) 0.6364(9) 0.6980(6) 0.037(4) Uani 1 1 d . . . . .
H46 H 0.8201 0.5959 0.6891 0.044 Uiso 1 1 calc R U . . .
H47 H 0.8572 0.6855 0.7192 0.044 Uiso 1 1 calc R U . . .
C34 C 0.652(2) 0.7199(13) 0.5621(8) 0.056(5) Uani 1 1 d . . . . .
H44 H 0.7462 0.7349 0.5569 0.067 Uiso 1 1 calc R U . . .
H45 H 0.6137 0.7644 0.5863 0.067 Uiso 1 1 calc R U . . .
Fe1 Fe 0.40245(17) 0.47214(11) 0.72022(6) 0.0118(4) Uani 1 1 d . . . . .
Cl2 Cl 0.6293(3) 0.45686(19) 0.70049(11) 0.0167(6) Uani 1 1 d . . . . .
Cl1 Cl 0.3187(3) 0.34527(19) 0.75730(11) 0.0177(6) Uani 1 1 d . . . . .
C8 C 0.4191(12) 0.6447(7) 0.7846(4) 0.013(2) Uani 1 1 d . . . . .
N3 N 0.4279(10) 0.5609(7) 0.7922(4) 0.017(2) Uani 1 1 d . . . . .
N2 N 0.3252(10) 0.4633(6) 0.6349(4) 0.0142(19) Uani 1 1 d . . . . .
N1 N 0.3592(10) 0.6029(7) 0.6960(4) 0.016(2) Uani 1 1 d . . . . .
C23 C 0.6036(14) 0.5324(8) 0.8582(4) 0.020(2) Uani 1 1 d . U . . .
C1 C 0.3245(13) 0.6197(8) 0.6448(4) 0.018(3) Uani 1 1 d . . . . .
C5 C 0.3801(13) 0.6721(8) 0.7287(4) 0.018(3) Uani 1 1 d . . . . .
C25 C 0.5462(15) 0.4555(9) 0.9411(5) 0.025(3) Uani 1 1 d . U . . .
H28 H 0.5720 0.4313 0.9743 0.031 Uiso 1 1 calc R U . . .
C26 C 0.4151(15) 0.4522(9) 0.9258(5) 0.024(3) Uani 1 1 d . U . . .
H29 H 0.3527 0.4251 0.9487 0.028 Uiso 1 1 calc R U . . .
C27 C 0.3702(14) 0.4885(8) 0.8763(4) 0.019(3) Uani 1 1 d . U . . .
C29 C 0.2222(12) 0.4922(8) 0.8618(5) 0.018(3) Uani 1 1 d . . . . .
H33 H 0.2167 0.4854 0.8224 0.021 Uiso 1 1 calc R U . . .
C6 C 0.3051(13) 0.5378(10) 0.6117(4) 0.021(3) Uani 1 1 d . . . . .
C22 C 0.4681(13) 0.5263(8) 0.8438(4) 0.017(2) Uani 1 1 d . U . . .
C2 C 0.3144(14) 0.7065(8) 0.6245(5) 0.020(3) Uani 1 1 d . . . . .
H1 H 0.2926 0.7169 0.5884 0.024 Uiso 1 1 calc R U . . .
C28 C 0.7062(14) 0.5757(10) 0.8233(5) 0.024(3) Uani 1 1 d . . . . .
H30 H 0.7017 0.6396 0.8278 0.036 Uiso 1 1 calc R U . . .
H31 H 0.6891 0.5606 0.7861 0.036 Uiso 1 1 calc R U . . .
H32 H 0.7942 0.5548 0.8334 0.036 Uiso 1 1 calc R U . . .
C3 C 0.3377(13) 0.7766(8) 0.6594(5) 0.018(3) Uani 1 1 d . . . . .
H2 H 0.3326 0.8355 0.6470 0.022 Uiso 1 1 calc R U . . .
C4 C 0.3682(13) 0.7598(8) 0.7122(4) 0.017(3) Uani 1 1 d . . . . .
H3 H 0.3807 0.8067 0.7366 0.021 Uiso 1 1 calc R U . . .
C11 C 0.4167(15) 0.3518(8) 0.5733(5) 0.021(3) Uani 1 1 d . U . . .
C17 C 0.0819(14) 0.3653(8) 0.6496(5) 0.020(3) Uani 1 1 d . . . . .
H16 H 0.1246 0.4005 0.6784 0.024 Uiso 1 1 calc R U . . .
C16 C 0.5361(17) 0.4027(12) 0.5653(5) 0.037(4) Uani 1 1 d . . . . .
H13 H 0.5690 0.4235 0.5997 0.056 Uiso 1 1 calc R U . . .
H14 H 0.5168 0.4532 0.5425 0.056 Uiso 1 1 calc R U . . .
H15 H 0.6033 0.3657 0.5484 0.056 Uiso 1 1 calc R U . . .
C18 C -0.0182(15) 0.4295(8) 0.6209(5) 0.024(3) Uani 1 1 d . . . . .
H17 H -0.0918 0.4421 0.6456 0.029 Uiso 1 1 calc R U . . .
H18 H 0.0277 0.4857 0.6138 0.029 Uiso 1 1 calc R U . . .
C12 C 0.3977(18) 0.2682(9) 0.5477(5) 0.030(3) Uani 1 1 d . U . . .
H10 H 0.4656 0.2454 0.5256 0.036 Uiso 1 1 calc R U . . .
C21 C -0.0597(18) 0.3161(12) 0.7285(6) 0.043(4) Uani 1 1 d . U . . .
H24 H -0.1326 0.3560 0.7199 0.065 Uiso 1 1 calc R U . . .
H25 H 0.0037 0.3463 0.7515 0.065 Uiso 1 1 calc R U . . .
H26 H -0.0944 0.2642 0.7469 0.065 Uiso 1 1 calc R U . . .
C30 C 0.1645(13) 0.5830(9) 0.8749(4) 0.020(3) Uani 1 1 d . . . . .
H34 H 0.0720 0.5848 0.8624 0.024 Uiso 1 1 calc R U . . .
H35 H 0.2144 0.6279 0.8548 0.024 Uiso 1 1 calc R U . . .
C33 C -0.0039(16) 0.4210(11) 0.8718(6) 0.036(4) Uani 1 1 d . . . . .
H41 H -0.0131 0.4326 0.8337 0.053 Uiso 1 1 calc R U . . .
H42 H -0.0451 0.4689 0.8919 0.053 Uiso 1 1 calc R U . . .
H43 H -0.0475 0.3653 0.8806 0.053 Uiso 1 1 calc R U . . .
C13 C 0.2841(15) 0.2210(9) 0.5544(5) 0.024(3) Uani 1 1 d . U . . .
H11 H 0.2750 0.1661 0.5369 0.029 Uiso 1 1 calc R U . . .
C24 C 0.6415(14) 0.4942(8) 0.9080(5) 0.021(3) Uani 1 1 d . U . . .
H27 H 0.7315 0.4951 0.9186 0.025 Uiso 1 1 calc R U . . .
C15 C 0.1931(14) 0.3331(8) 0.6142(5) 0.020(3) Uani 1 1 d . U . . .
C20 C 0.0088(14) 0.2877(8) 0.6777(6) 0.025(3) Uani 1 1 d . . . . .
H22 H -0.0576 0.2628 0.6531 0.030 Uiso 1 1 calc R U . . .
H23 H 0.0734 0.2409 0.6861 0.030 Uiso 1 1 calc R U . . .
C10 C 0.3089(15) 0.3803(9) 0.6059(5) 0.022(3) Uani 1 1 d . U . . .
C32 C 0.1419(15) 0.4153(10) 0.8861(5) 0.028(3) Uani 1 1 d . . . . .
H39 H 0.1780 0.3588 0.8730 0.033 Uiso 1 1 calc R U . . .
H40 H 0.1515 0.4163 0.9252 0.033 Uiso 1 1 calc R U . . .
C19 C -0.0760(15) 0.3955(11) 0.5691(5) 0.033(3) Uani 1 1 d . . . . .
H19 H -0.1336 0.3451 0.5763 0.050 Uiso 1 1 calc R U . . .
H20 H -0.0043 0.3773 0.5454 0.050 Uiso 1 1 calc R U . . .
H21 H -0.1274 0.4423 0.5521 0.050 Uiso 1 1 calc R U . . .
C14 C 0.1810(16) 0.2512(9) 0.5864(5) 0.025(3) Uani 1 1 d . U . . .
H12 H 0.1026 0.2174 0.5898 0.030 Uiso 1 1 calc R U . . .
C31 C 0.1665(16) 0.6087(10) 0.9339(5) 0.031(3) Uani 1 1 d . . . . .
H36 H 0.2573 0.6219 0.9447 0.047 Uiso 1 1 calc R U . . .
H37 H 0.1324 0.5599 0.9553 0.047 Uiso 1 1 calc R U . . .
H38 H 0.1111 0.6607 0.9394 0.047 Uiso 1 1 calc R U . . .
C9 C 0.4405(15) 0.7167(8) 0.8250(4) 0.021(3) Uani 1 1 d . . . . .
H7 H 0.5187 0.7511 0.8152 0.032 Uiso 1 1 calc R U . . .
H8 H 0.4536 0.6906 0.8601 0.032 Uiso 1 1 calc R U . . .
H9 H 0.3630 0.7553 0.8258 0.032 Uiso 1 1 calc R U . . .
C7 C 0.2595(15) 0.5503(9) 0.5545(5) 0.025(3) Uani 1 1 d . . . . .
H4 H 0.2483 0.4927 0.5376 0.037 Uiso 1 1 calc R U . . .
H5 H 0.3257 0.5844 0.5349 0.037 Uiso 1 1 calc R U . . .
H6 H 0.1751 0.5819 0.5541 0.037 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
Cl5 C35 1.830(18) . ?
Cl6 C35 1.773(16) . ?
Cl3 C34 1.742(19) . ?
Cl4 C34 1.80(2) . ?
C35 H46 0.9900 . ?
C35 H47 0.9900 . ?
C34 H44 0.9900 . ?
C34 H45 0.9900 . ?
Fe1 N1 2.126(11) . ?
Fe1 N3 2.275(10) . ?
Fe1 N2 2.292(10) . ?
Fe1 Cl1 2.305(3) . ?
Fe1 Cl2 2.362(3) . ?
C8 N3 1.292(16) . ?
C8 C9 1.511(16) . ?
C8 C5 1.522(16) . ?
N3 C22 1.462(14) . ?
N2 C6 1.292(17) . ?
N2 C10 1.468(16) . ?
N1 C5 1.352(16) . ?
N1 C1 1.362(15) . ?
C23 C22 1.422(19) . ?
C23 C24 1.436(17) . ?
C23 C28 1.511(18) . ?
C1 C2 1.420(18) . ?
C1 C6 1.511(18) . ?
C5 C4 1.403(18) . ?
C25 C26 1.38(2) . ?
C25 C24 1.41(2) . ?
C25 H28 0.9500 . ?
C26 C27 1.436(17) . ?
C26 H29 0.9500 . ?
C27 C22 1.409(18) . ?
C27 C29 1.544(18) . ?
C29 C30 1.535(18) . ?
C29 C32 1.550(18) . ?
C29 H33 1.0000 . ?
C6 C7 1.528(15) . ?
C2 C3 1.402(18) . ?
C2 H1 0.9500 . ?
C28 H30 0.9800 . ?
C28 H31 0.9800 . ?
C28 H32 0.9800 . ?
C3 C4 1.388(16) . ?
C3 H2 0.9500 . ?
C4 H3 0.9500 . ?
C11 C10 1.434(19) . ?
C11 C12 1.438(19) . ?
C11 C16 1.45(2) . ?
C17 C15 1.518(18) . ?
C17 C20 1.563(18) . ?
C17 C18 1.581(18) . ?
C17 H16 1.0000 . ?
C16 H13 0.9800 . ?
C16 H14 0.9800 . ?
C16 H15 0.9800 . ?
C18 C19 1.523(19) . ?
C18 H17 0.9900 . ?
C18 H18 0.9900 . ?
C12 C13 1.37(2) . ?
C12 H10 0.9500 . ?
C21 C20 1.52(2) . ?
C21 H24 0.9800 . ?
C21 H25 0.9800 . ?
C21 H26 0.9800 . ?
C30 C31 1.537(18) . ?
C30 H34 0.9900 . ?
C30 H35 0.9900 . ?
C33 C32 1.52(2) . ?
C33 H41 0.9800 . ?
C33 H42 0.9800 . ?
C33 H43 0.9800 . ?
C13 C14 1.40(2) . ?
C13 H11 0.9500 . ?
C24 H27 0.9500 . ?
C15 C10 1.39(2) . ?
C15 C14 1.434(18) . ?
C20 H22 0.9900 . ?
C20 H23 0.9900 . ?
C32 H39 0.9900 . ?
C32 H40 0.9900 . ?
C19 H19 0.9800 . ?
C19 H20 0.9800 . ?
C19 H21 0.9800 . ?
C14 H12 0.9500 . ?
C31 H36 0.9800 . ?
C31 H37 0.9800 . ?
C31 H38 0.9800 . ?
C9 H7 0.9800 . ?
C9 H8 0.9800 . ?
C9 H9 0.9800 . ?
C7 H4 0.9800 . ?
C7 H5 0.9800 . ?
C7 H6 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
Cl6 C35 Cl5 109.5(10) . . ?
Cl6 C35 H46 109.8 . . ?
Cl5 C35 H46 109.8 . . ?
Cl6 C35 H47 109.8 . . ?
Cl5 C35 H47 109.8 . . ?
H46 C35 H47 108.2 . . ?
Cl3 C34 Cl4 114.4(11) . . ?
Cl3 C34 H44 108.7 . . ?
Cl4 C34 H44 108.7 . . ?
Cl3 C34 H45 108.7 . . ?
Cl4 C34 H45 108.7 . . ?
H44 C34 H45 107.6 . . ?
N1 Fe1 N3 72.4(4) . . ?
N1 Fe1 N2 73.5(4) . . ?
N3 Fe1 N2 145.2(4) . . ?
N1 Fe1 Cl1 145.4(3) . . ?
N3 Fe1 Cl1 102.4(3) . . ?
N2 Fe1 Cl1 101.9(3) . . ?
N1 Fe1 Cl2 103.4(3) . . ?
N3 Fe1 Cl2 96.7(3) . . ?
N2 Fe1 Cl2 97.4(3) . . ?
Cl1 Fe1 Cl2 111.14(12) . . ?
N3 C8 C9 127.3(10) . . ?
N3 C8 C5 115.1(10) . . ?
C9 C8 C5 117.6(9) . . ?
C8 N3 C22 120.4(10) . . ?
C8 N3 Fe1 117.4(7) . . ?
C22 N3 Fe1 121.9(8) . . ?
C6 N2 C10 120.7(9) . . ?
C6 N2 Fe1 115.3(8) . . ?
C10 N2 Fe1 123.8(7) . . ?
C5 N1 C1 118.2(11) . . ?
C5 N1 Fe1 121.4(8) . . ?
C1 N1 Fe1 120.0(8) . . ?
C22 C23 C24 117.0(12) . . ?
C22 C23 C28 122.9(11) . . ?
C24 C23 C28 120.1(12) . . ?
N1 C1 C2 122.2(11) . . ?
N1 C1 C6 113.7(11) . . ?
C2 C1 C6 124.0(10) . . ?
N1 C5 C4 123.1(10) . . ?
N1 C5 C8 113.1(11) . . ?
C4 C5 C8 123.8(10) . . ?
C26 C25 C24 120.6(12) . . ?
C26 C25 H28 119.7 . . ?
C24 C25 H28 119.7 . . ?
C25 C26 C27 122.1(12) . . ?
C25 C26 H29 118.9 . . ?
C27 C26 H29 118.9 . . ?
C22 C27 C26 116.0(12) . . ?
C22 C27 C29 122.0(10) . . ?
C26 C27 C29 121.8(11) . . ?
C30 C29 C27 110.5(10) . . ?
C30 C29 C32 113.2(10) . . ?
C27 C29 C32 112.8(10) . . ?
C30 C29 H33 106.6 . . ?
C27 C29 H33 106.6 . . ?
C32 C29 H33 106.6 . . ?
N2 C6 C1 116.9(10) . . ?
N2 C6 C7 125.8(12) . . ?
C1 C6 C7 117.3(12) . . ?
C27 C22 C23 123.9(11) . . ?
C27 C22 N3 118.0(11) . . ?
C23 C22 N3 118.1(11) . . ?
C3 C2 C1 118.0(11) . . ?
C3 C2 H1 121.0 . . ?
C1 C2 H1 121.0 . . ?
C23 C28 H30 109.5 . . ?
C23 C28 H31 109.5 . . ?
H30 C28 H31 109.5 . . ?
C23 C28 H32 109.5 . . ?
H30 C28 H32 109.5 . . ?
H31 C28 H32 109.5 . . ?
C4 C3 C2 119.9(11) . . ?
C4 C3 H2 120.1 . . ?
C2 C3 H2 120.1 . . ?
C3 C4 C5 118.6(10) . . ?
C3 C4 H3 120.7 . . ?
C5 C4 H3 120.7 . . ?
C10 C11 C12 115.0(14) . . ?
C10 C11 C16 123.6(12) . . ?
C12 C11 C16 121.4(13) . . ?
C15 C17 C20 111.9(11) . . ?
C15 C17 C18 114.0(10) . . ?
C20 C17 C18 111.7(11) . . ?
C15 C17 H16 106.2 . . ?
C20 C17 H16 106.2 . . ?
C18 C17 H16 106.2 . . ?
C11 C16 H13 109.5 . . ?
C11 C16 H14 109.5 . . ?
H13 C16 H14 109.5 . . ?
C11 C16 H15 109.5 . . ?
H13 C16 H15 109.5 . . ?
H14 C16 H15 109.5 . . ?
C19 C18 C17 115.5(11) . . ?
C19 C18 H17 108.4 . . ?
C17 C18 H17 108.4 . . ?
C19 C18 H18 108.4 . . ?
C17 C18 H18 108.4 . . ?
H17 C18 H18 107.5 . . ?
C13 C12 C11 121.4(14) . . ?
C13 C12 H10 119.3 . . ?
C11 C12 H10 119.3 . . ?
C20 C21 H24 109.5 . . ?
C20 C21 H25 109.5 . . ?
H24 C21 H25 109.5 . . ?
C20 C21 H26 109.5 . . ?
H24 C21 H26 109.5 . . ?
H25 C21 H26 109.5 . . ?
C29 C30 C31 115.6(10) . . ?
C29 C30 H34 108.4 . . ?
C31 C30 H34 108.4 . . ?
C29 C30 H35 108.4 . . ?
C31 C30 H35 108.4 . . ?
H34 C30 H35 107.4 . . ?
C32 C33 H41 109.5 . . ?
C32 C33 H42 109.5 . . ?
H41 C33 H42 109.5 . . ?
C32 C33 H43 109.5 . . ?
H41 C33 H43 109.5 . . ?
H42 C33 H43 109.5 . . ?
C12 C13 C14 121.9(13) . . ?
C12 C13 H11 119.1 . . ?
C14 C13 H11 119.1 . . ?
C25 C24 C23 120.3(13) . . ?
C25 C24 H27 119.8 . . ?
C23 C24 H27 119.8 . . ?
C10 C15 C14 116.5(13) . . ?
C10 C15 C17 123.2(11) . . ?
C14 C15 C17 120.3(13) . . ?
C21 C20 C17 112.6(12) . . ?
C21 C20 H22 109.1 . . ?
C17 C20 H22 109.1 . . ?
C21 C20 H23 109.1 . . ?
C17 C20 H23 109.1 . . ?
H22 C20 H23 107.8 . . ?
C15 C10 C11 124.9(12) . . ?
C15 C10 N2 117.6(11) . . ?
C11 C10 N2 117.4(12) . . ?
C33 C32 C29 111.8(11) . . ?
C33 C32 H39 109.3 . . ?
C29 C32 H39 109.3 . . ?
C33 C32 H40 109.3 . . ?
C29 C32 H40 109.3 . . ?
H39 C32 H40 107.9 . . ?
C18 C19 H19 109.5 . . ?
C18 C19 H20 109.5 . . ?
H19 C19 H20 109.5 . . ?
C18 C19 H21 109.5 . . ?
H19 C19 H21 109.5 . . ?
H20 C19 H21 109.5 . . ?
C13 C14 C15 120.3(14) . . ?
C13 C14 H12 119.9 . . ?
C15 C14 H12 119.9 . . ?
C30 C31 H36 109.5 . . ?
C30 C31 H37 109.5 . . ?
H36 C31 H37 109.5 . . ?
C30 C31 H38 109.5 . . ?
H36 C31 H38 109.5 . . ?
H37 C31 H38 109.5 . . ?
C8 C9 H7 109.5 . . ?
C8 C9 H8 109.5 . . ?
H7 C9 H8 109.5 . . ?
C8 C9 H9 109.5 . . ?
H7 C9 H9 109.5 . . ?
H8 C9 H9 109.5 . . ?
C6 C7 H4 109.5 . . ?
C6 C7 H5 109.5 . . ?
H4 C7 H5 109.5 . . ?
C6 C7 H6 109.5 . . ?
H4 C7 H6 109.5 . . ?
H5 C7 H6 109.5 . . ?

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
C9 C8 N3 C22 -3(2) . . . . ?
C5 C8 N3 C22 178.4(10) . . . . ?
C9 C8 N3 Fe1 -175.9(10) . . . . ?
C5 C8 N3 Fe1 5.3(14) . . . . ?
C5 N1 C1 C2 2.3(19) . . . . ?
Fe1 N1 C1 C2 -170.1(10) . . . . ?
C5 N1 C1 C6 179.4(11) . . . . ?
Fe1 N1 C1 C6 7.0(15) . . . . ?
C1 N1 C5 C4 -0.3(19) . . . . ?
Fe1 N1 C5 C4 172.0(10) . . . . ?
C1 N1 C5 C8 -179.6(11) . . . . ?
Fe1 N1 C5 C8 -7.3(14) . . . . ?
N3 C8 C5 N1 0.8(16) . . . . ?
C9 C8 C5 N1 -178.0(11) . . . . ?
N3 C8 C5 C4 -178.5(12) . . . . ?
C9 C8 C5 C4 2.7(18) . . . . ?
C24 C25 C26 C27 -1(2) . . . . ?
C25 C26 C27 C22 1.1(18) . . . . ?
C25 C26 C27 C29 -174.3(12) . . . . ?
C22 C27 C29 C30 -78.4(14) . . . . ?
C26 C27 C29 C30 96.7(13) . . . . ?
C22 C27 C29 C32 153.8(12) . . . . ?
C26 C27 C29 C32 -31.1(16) . . . . ?
C10 N2 C6 C1 -179.9(12) . . . . ?
Fe1 N2 C6 C1 -4.7(15) . . . . ?
C10 N2 C6 C7 2(2) . . . . ?
Fe1 N2 C6 C7 177.4(11) . . . . ?
N1 C1 C6 N2 -1.1(17) . . . . ?
C2 C1 C6 N2 176.0(13) . . . . ?
N1 C1 C6 C7 177.1(12) . . . . ?
C2 C1 C6 C7 -6(2) . . . . ?
C26 C27 C22 C23 -2.1(18) . . . . ?
C29 C27 C22 C23 173.3(12) . . . . ?
C26 C27 C22 N3 177.6(11) . . . . ?
C29 C27 C22 N3 -7.1(17) . . . . ?
C24 C23 C22 C27 2.5(19) . . . . ?
C28 C23 C22 C27 -178.2(12) . . . . ?
C24 C23 C22 N3 -177.1(10) . . . . ?
C28 C23 C22 N3 2.2(18) . . . . ?
C8 N3 C22 C27 105.5(14) . . . . ?
Fe1 N3 C22 C27 -81.8(13) . . . . ?
C8 N3 C22 C23 -74.9(16) . . . . ?
Fe1 N3 C22 C23 97.8(12) . . . . ?
N1 C1 C2 C3 -2(2) . . . . ?
C6 C1 C2 C3 -178.6(12) . . . . ?
C1 C2 C3 C4 -1(2) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
N1 C5 C4 C3 -2.1(19) . . . . ?
C8 C5 C4 C3 177.1(12) . . . . ?
C15 C17 C18 C19 52.4(16) . . . . ?
C20 C17 C18 C19 -75.7(15) . . . . ?
C10 C11 C12 C13 0.4(18) . . . . ?
C16 C11 C12 C13 -178.8(13) . . . . ?
C27 C29 C30 C31 -62.9(14) . . . . ?
C32 C29 C30 C31 64.7(15) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C26 C25 C24 C23 1.1(19) . . . . ?
C22 C23 C24 C25 -2.0(18) . . . . ?
C28 C23 C24 C25 178.7(12) . . . . ?
C20 C17 C15 C10 -147.2(12) . . . . ?
C18 C17 C15 C10 84.8(15) . . . . ?
C20 C17 C15 C14 34.1(15) . . . . ?
C18 C17 C15 C14 -93.8(14) . . . . ?
C15 C17 C20 C21 156.0(12) . . . . ?
C18 C17 C20 C21 -74.9(15) . . . . ?
C14 C15 C10 C11 -1.9(18) . . . . ?
C17 C15 C10 C11 179.4(11) . . . . ?
C14 C15 C10 N2 -178.5(10) . . . . ?
C17 C15 C10 N2 2.8(17) . . . . ?
C12 C11 C10 C15 0.7(18) . . . . ?
C16 C11 C10 C15 179.9(12) . . . . ?
C12 C11 C10 N2 177.3(10) . . . . ?
C16 C11 C10 N2 -3.5(18) . . . . ?
C6 N2 C10 C15 -101.5(14) . . . . ?
Fe1 N2 C10 C15 83.7(13) . . . . ?
C6 N2 C10 C11 81.7(15) . . . . ?
Fe1 N2 C10 C11 -93.2(12) . . . . ?
C30 C29 C32 C33 52.8(15) . . . . ?
C27 C29 C32 C33 179.2(11) . . . . ?
C12 C13 C14 C15 -1(2) . . . . ?
C10 C15 C14 C13 2.1(18) . . . . ?
C17 C15 C14 C13 -179.2(11) . . . . ?

_refine_diff_density_max         0.979
_refine_diff_density_min         -0.904
_refine_diff_density_rms         0.168

_shelxl_version_number           2014/6


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: tetrahydropentane/pentane'
