# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2012


data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Herrmann, Christoph'
'Salas, Paloma'
'Patrick, Brian'
'de Kock, Carmen'
'Smith, Peter'
'Adam, Michael J.'
'Orvig, Chris'

_publ_contact_author_name        'Orvig, Chris'
_publ_contact_author_email       orvig@chem.ubc.ca

_publ_section_title              
;
1,2-Disubstituted ferrocenyl carbohydrate chloroquine conjugates as
potential antimalarial agents
;

# Attachment '- 14-cif.cif'

data_co358
_database_code_depnum_ccdc_archive 'CCDC 851304'
#TrackingRef '- 14-cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H24 Cl Fe N3'
_chemical_formula_weight         433.75

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   16.4175(16)
_cell_length_b                   10.2011(10)
_cell_length_c                   12.6323(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.828(4)
_cell_angle_gamma                90.00
_cell_volume                     2002.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    103.0(1)
_cell_measurement_reflns_used    5094
_cell_measurement_theta_min      2.63
_cell_measurement_theta_max      27.99

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.605
_exptl_absorpt_correction_T_max  0.973
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103.0(1)
_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 X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4847
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.31
_diffrn_reflns_theta_max         28.07
_reflns_number_total             4847
_reflns_number_gt                4177
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
The material crystallizes as a two-component twin related a 180 degree
ratation about the (0 0 1) reciprocal axis. The structure was solved by
direct methods using non-overlapped data from the major twin component.
Subsequent refinements were carried out using an HKLF 5 format data set
containing complete data from component 1 and any overlapped reflections
from component 2.
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+2.3835P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4847
_refine_ls_number_parameters     262
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0551
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0803
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.137
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.29239(17) 0.1012(3) 1.4885(2) 0.0173(5) Uani 1 1 d . . .
C2 C 1.35716(18) 0.1978(3) 1.5343(2) 0.0216(6) Uani 1 1 d . . .
H2 H 1.3949 0.2331 1.4983 0.026 Uiso 1 1 calc R . .
C3 C 1.35584(18) 0.2322(3) 1.6421(2) 0.0222(6) Uani 1 1 d . . .
H3 H 1.3924 0.2943 1.6908 0.027 Uiso 1 1 calc R . .
C4 C 1.29045(17) 0.1580(3) 1.6650(2) 0.0216(6) Uani 1 1 d . . .
H4 H 1.2755 0.1614 1.7316 0.026 Uiso 1 1 calc R . .
C5 C 1.25122(17) 0.0773(3) 1.5702(2) 0.0189(6) Uani 1 1 d . . .
H5 H 1.2053 0.0176 1.5627 0.023 Uiso 1 1 calc R . .
C6 C 1.26937(17) 0.0429(3) 1.3745(2) 0.0184(5) Uani 1 1 d . . .
H6A H 1.3194 0.0479 1.3472 0.022 Uiso 1 1 calc R . .
H6B H 1.2541 -0.0506 1.3775 0.022 Uiso 1 1 calc R . .
C8 C 1.17631(16) 0.0690(3) 1.1821(2) 0.0160(5) Uani 1 1 d . . .
H8A H 1.1618 -0.0254 1.1773 0.019 Uiso 1 1 calc R . .
H8B H 1.2272 0.0810 1.1573 0.019 Uiso 1 1 calc R . .
C9 C 1.10094(17) 0.1463(3) 1.1064(2) 0.0165(5) Uani 1 1 d . . .
H9A H 1.1130 0.2413 1.1180 0.020 Uiso 1 1 calc R . .
H9B H 1.0487 0.1267 1.1264 0.020 Uiso 1 1 calc R . .
C10 C 1.08487(17) 0.1126(3) 0.9842(2) 0.0171(6) Uani 1 1 d . . .
H10A H 1.1356 0.1382 0.9627 0.021 Uiso 1 1 calc R . .
H10B H 1.0769 0.0167 0.9736 0.021 Uiso 1 1 calc R . .
C12 C 0.98186(16) 0.1655(3) 0.8002(2) 0.0136(5) Uani 1 1 d . . .
C13 C 1.02387(17) 0.0837(3) 0.7467(2) 0.0166(5) Uani 1 1 d . . .
H13 H 1.0718 0.0333 0.7895 0.020 Uiso 1 1 calc R . .
C14 C 0.99574(18) 0.0756(3) 0.6305(2) 0.0173(5) Uani 1 1 d . . .
H14 H 1.0262 0.0179 0.5977 0.021 Uiso 1 1 calc R . .
C16 C 0.88545(16) 0.2184(2) 0.6119(2) 0.0137(5) Uani 1 1 d . . .
C17 C 0.81376(16) 0.2881(3) 0.5417(2) 0.0147(5) Uani 1 1 d . . .
H17 H 0.7990 0.2809 0.4627 0.018 Uiso 1 1 calc R . .
C18 C 0.76581(17) 0.3653(3) 0.5867(2) 0.0156(5) Uani 1 1 d . . .
C19 C 0.78451(17) 0.3781(3) 0.7028(2) 0.0158(5) Uani 1 1 d . . .
H19 H 0.7492 0.4303 0.7327 0.019 Uiso 1 1 calc R . .
C20 C 0.85478(16) 0.3138(3) 0.7719(2) 0.0135(5) Uani 1 1 d . . .
H20 H 0.8685 0.3232 0.8505 0.016 Uiso 1 1 calc R . .
C21 C 0.90736(16) 0.2340(2) 0.7297(2) 0.0121(5) Uani 1 1 d . . .
C22 C 1.43616(19) -0.1303(3) 1.6039(3) 0.0244(6) Uani 1 1 d . . .
H22 H 1.4223 -0.1746 1.5342 0.029 Uiso 1 1 calc R . .
C23 C 1.49811(19) -0.0294(3) 1.6417(3) 0.0262(7) Uani 1 1 d . . .
H23 H 1.5332 0.0054 1.6017 0.031 Uiso 1 1 calc R . .
C24 C 1.49876(19) 0.0106(3) 1.7493(3) 0.0256(7) Uani 1 1 d . . .
H24 H 1.5340 0.0771 1.7940 0.031 Uiso 1 1 calc R . .
C25 C 1.43710(18) -0.0670(3) 1.7785(3) 0.0239(6) Uani 1 1 d . . .
H25 H 1.4241 -0.0617 1.8464 0.029 Uiso 1 1 calc R . .
C26 C 1.39863(19) -0.1533(3) 1.6888(3) 0.0251(6) Uani 1 1 d . . .
H26 H 1.3551 -0.2159 1.6858 0.030 Uiso 1 1 calc R . .
N2 N 1.00892(15) 0.1799(2) 0.91262(18) 0.0162(5) Uani 1 1 d . . .
N7 N 1.19653(16) 0.1133(2) 1.2976(2) 0.0192(5) Uani 1 1 d . . .
N15 N 0.93011(14) 0.1412(2) 0.56151(18) 0.0153(4) Uani 1 1 d . . .
Cl1 Cl 0.67988(5) 0.45346(7) 0.49877(6) 0.02324(16) Uani 1 1 d . . .
Fe1 Fe 1.37999(2) 0.03742(4) 1.63533(3) 0.01488(9) Uani 1 1 d . . .
H2N H 0.9865(19) 0.230(3) 0.940(3) 0.015(8) Uiso 1 1 d . . .
H7N H 1.155(2) 0.101(3) 1.315(3) 0.015(8) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0161(13) 0.0182(13) 0.0143(13) 0.0064(11) 0.0005(10) 0.0022(10)
C2 0.0214(14) 0.0168(13) 0.0233(15) 0.0044(11) 0.0025(12) 0.0000(10)
C3 0.0269(14) 0.0118(12) 0.0225(15) -0.0025(11) 0.0003(12) 0.0008(10)
C4 0.0232(14) 0.0203(14) 0.0182(14) -0.0011(11) 0.0023(12) 0.0072(11)
C5 0.0175(12) 0.0205(13) 0.0152(13) 0.0025(11) 0.0004(11) 0.0011(10)
C6 0.0155(12) 0.0227(14) 0.0140(13) 0.0036(11) 0.0006(10) 0.0018(11)
C8 0.0174(12) 0.0197(13) 0.0098(12) 0.0024(10) 0.0028(10) 0.0001(9)
C9 0.0184(13) 0.0208(14) 0.0102(12) 0.0002(10) 0.0045(10) 0.0003(10)
C10 0.0194(13) 0.0210(14) 0.0088(13) 0.0025(10) 0.0016(10) 0.0041(10)
C12 0.0171(12) 0.0141(12) 0.0103(12) 0.0020(9) 0.0054(10) -0.0034(9)
C13 0.0188(13) 0.0181(13) 0.0123(12) 0.0022(10) 0.0041(11) 0.0030(10)
C14 0.0202(13) 0.0185(13) 0.0146(13) -0.0018(10) 0.0075(11) 0.0018(10)
C16 0.0184(12) 0.0109(12) 0.0121(13) 0.0001(9) 0.0053(11) -0.0026(9)
C17 0.0189(13) 0.0185(13) 0.0065(12) 0.0014(9) 0.0038(10) -0.0013(10)
C18 0.0158(12) 0.0157(12) 0.0126(13) 0.0042(10) 0.0009(10) -0.0006(10)
C19 0.0177(13) 0.0167(13) 0.0143(13) 0.0004(10) 0.0070(11) 0.0013(10)
C20 0.0183(12) 0.0157(13) 0.0075(11) 0.0003(9) 0.0053(10) -0.0023(10)
C21 0.0155(12) 0.0120(12) 0.0089(12) -0.0007(9) 0.0040(10) -0.0014(9)
C22 0.0264(15) 0.0248(15) 0.0209(15) 0.0002(12) 0.0062(12) 0.0102(12)
C23 0.0191(14) 0.0291(17) 0.0296(16) 0.0125(14) 0.0067(13) 0.0079(12)
C24 0.0189(13) 0.0294(15) 0.0207(15) 0.0047(13) -0.0044(12) 0.0034(11)
C25 0.0259(14) 0.0284(16) 0.0148(13) 0.0068(12) 0.0031(12) 0.0077(11)
C26 0.0281(15) 0.0189(14) 0.0279(16) 0.0066(12) 0.0084(13) 0.0036(11)
N2 0.0209(11) 0.0191(12) 0.0078(10) -0.0005(9) 0.0034(9) 0.0048(9)
N7 0.0179(12) 0.0271(13) 0.0113(12) 0.0029(10) 0.0030(10) 0.0044(10)
N15 0.0200(11) 0.0194(11) 0.0069(10) 0.0004(9) 0.0051(9) 0.0007(9)
Cl1 0.0234(3) 0.0287(4) 0.0148(3) 0.0045(3) 0.0023(3) 0.0097(3)
Fe1 0.01596(17) 0.01542(17) 0.01077(18) 0.00123(15) 0.00088(16) 0.00131(15)

_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 1.426(4) . ?
C1 C2 1.428(4) . ?
C1 C6 1.490(4) . ?
C1 Fe1 2.052(3) . ?
C2 C3 1.414(4) . ?
C2 Fe1 2.034(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(4) . ?
C3 Fe1 2.033(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.424(4) . ?
C4 Fe1 2.042(3) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.047(3) . ?
C5 H5 0.9500 . ?
C6 N7 1.463(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 N7 1.459(3) . ?
C8 C9 1.518(3) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.519(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 N2 1.454(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 N2 1.353(3) . ?
C12 C13 1.389(4) . ?
C12 C21 1.440(3) . ?
C13 C14 1.391(4) . ?
C13 H13 0.9500 . ?
C14 N15 1.328(3) . ?
C14 H14 0.9500 . ?
C16 N15 1.365(3) . ?
C16 C17 1.415(3) . ?
C16 C21 1.423(3) . ?
C17 C18 1.361(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.405(4) . ?
C18 Cl1 1.738(3) . ?
C19 C20 1.369(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.410(4) . ?
C20 H20 0.9500 . ?
C22 C23 1.417(4) . ?
C22 C26 1.418(4) . ?
C22 Fe1 2.042(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.416(5) . ?
C23 Fe1 2.033(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.424(4) . ?
C24 Fe1 2.034(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.413(4) . ?
C25 Fe1 2.047(3) . ?
C25 H25 0.9500 . ?
C26 Fe1 2.049(3) . ?
C26 H26 0.9500 . ?
N2 H2N 0.77(3) . ?
N7 H7N 0.79(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 106.8(3) . . ?
C5 C1 C6 126.9(3) . . ?
C2 C1 C6 126.2(3) . . ?
C5 C1 Fe1 69.45(15) . . ?
C2 C1 Fe1 68.88(15) . . ?
C6 C1 Fe1 129.2(2) . . ?
C3 C2 C1 108.7(3) . . ?
C3 C2 Fe1 69.63(16) . . ?
C1 C2 Fe1 70.21(15) . . ?
C3 C2 H2 125.6 . . ?
C1 C2 H2 125.6 . . ?
Fe1 C2 H2 126.1 . . ?
C2 C3 C4 108.2(2) . . ?
C2 C3 Fe1 69.70(16) . . ?
C4 C3 Fe1 69.98(16) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
Fe1 C3 H3 126.0 . . ?
C3 C4 C5 107.7(3) . . ?
C3 C4 Fe1 69.31(16) . . ?
C5 C4 Fe1 69.79(16) . . ?
C3 C4 H4 126.2 . . ?
C5 C4 H4 126.2 . . ?
Fe1 C4 H4 126.3 . . ?
C4 C5 C1 108.6(2) . . ?
C4 C5 Fe1 69.44(15) . . ?
C1 C5 Fe1 69.84(15) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 126.6 . . ?
N7 C6 C1 110.1(2) . . ?
N7 C6 H6A 109.6 . . ?
C1 C6 H6A 109.6 . . ?
N7 C6 H6B 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N7 C8 C9 110.2(2) . . ?
N7 C8 H8A 109.6 . . ?
C9 C8 H8A 109.6 . . ?
N7 C8 H8B 109.6 . . ?
C9 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
C8 C9 C10 111.2(2) . . ?
C8 C9 H9A 109.4 . . ?
C10 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
C10 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
N2 C10 C9 111.0(2) . . ?
N2 C10 H10A 109.4 . . ?
C9 C10 H10A 109.4 . . ?
N2 C10 H10B 109.4 . . ?
C9 C10 H10B 109.4 . . ?
H10A C10 H10B 108.0 . . ?
N2 C12 C13 122.0(2) . . ?
N2 C12 C21 121.5(2) . . ?
C13 C12 C21 116.6(2) . . ?
C12 C13 C14 120.1(2) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
N15 C14 C13 125.8(3) . . ?
N15 C14 H14 117.1 . . ?
C13 C14 H14 117.1 . . ?
N15 C16 C17 117.4(2) . . ?
N15 C16 C21 124.0(2) . . ?
C17 C16 C21 118.5(2) . . ?
C18 C17 C16 120.3(2) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C19 122.0(2) . . ?
C17 C18 Cl1 119.5(2) . . ?
C19 C18 Cl1 118.5(2) . . ?
C20 C19 C18 118.5(3) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 121.9(2) . . ?
C19 C20 H20 119.0 . . ?
C21 C20 H20 119.0 . . ?
C20 C21 C16 118.7(2) . . ?
C20 C21 C12 123.3(2) . . ?
C16 C21 C12 118.0(2) . . ?
C23 C22 C26 107.8(3) . . ?
C23 C22 Fe1 69.28(17) . . ?
C26 C22 Fe1 70.00(17) . . ?
C23 C22 H22 126.1 . . ?
C26 C22 H22 126.1 . . ?
Fe1 C22 H22 126.2 . . ?
C24 C23 C22 108.4(3) . . ?
C24 C23 Fe1 69.69(18) . . ?
C22 C23 Fe1 70.03(17) . . ?
C24 C23 H23 125.8 . . ?
C22 C23 H23 125.8 . . ?
Fe1 C23 H23 126.0 . . ?
C23 C24 C25 107.6(3) . . ?
C23 C24 Fe1 69.55(16) . . ?
C25 C24 Fe1 70.06(16) . . ?
C23 C24 H24 126.2 . . ?
C25 C24 H24 126.2 . . ?
Fe1 C24 H24 125.8 . . ?
C26 C25 C24 108.0(3) . . ?
C26 C25 Fe1 69.91(17) . . ?
C24 C25 Fe1 69.10(16) . . ?
C26 C25 H25 126.0 . . ?
C24 C25 H25 126.0 . . ?
Fe1 C25 H25 126.6 . . ?
C25 C26 C22 108.2(3) . . ?
C25 C26 Fe1 69.74(17) . . ?
C22 C26 Fe1 69.46(17) . . ?
C25 C26 H26 125.9 . . ?
C22 C26 H26 125.9 . . ?
Fe1 C26 H26 126.5 . . ?
C12 N2 C10 121.8(2) . . ?
C12 N2 H2N 120(2) . . ?
C10 N2 H2N 118(2) . . ?
C8 N7 C6 112.7(2) . . ?
C8 N7 H7N 107(2) . . ?
C6 N7 H7N 109(2) . . ?
C14 N15 C16 115.4(2) . . ?
C23 Fe1 C3 121.52(13) . . ?
C23 Fe1 C2 105.97(12) . . ?
C3 Fe1 C2 40.67(12) . . ?
C23 Fe1 C24 40.75(13) . . ?
C3 Fe1 C24 104.90(12) . . ?
C2 Fe1 C24 119.53(12) . . ?
C23 Fe1 C4 158.27(13) . . ?
C3 Fe1 C4 40.72(12) . . ?
C2 Fe1 C4 68.48(12) . . ?
C24 Fe1 C4 122.23(12) . . ?
C23 Fe1 C22 40.69(13) . . ?
C3 Fe1 C22 158.94(13) . . ?
C2 Fe1 C22 123.73(13) . . ?
C24 Fe1 C22 68.60(13) . . ?
C4 Fe1 C22 159.57(13) . . ?
C23 Fe1 C5 158.63(13) . . ?
C3 Fe1 C5 68.44(11) . . ?
C2 Fe1 C5 68.33(11) . . ?
C24 Fe1 C5 160.21(13) . . ?
C4 Fe1 C5 40.77(11) . . ?
C22 Fe1 C5 124.13(12) . . ?
C23 Fe1 C25 68.35(13) . . ?
C3 Fe1 C25 120.75(12) . . ?
C2 Fe1 C25 155.80(12) . . ?
C24 Fe1 C25 40.84(12) . . ?
C4 Fe1 C25 107.62(12) . . ?
C22 Fe1 C25 68.21(12) . . ?
C5 Fe1 C25 125.28(12) . . ?
C23 Fe1 C26 68.24(12) . . ?
C3 Fe1 C26 157.53(13) . . ?
C2 Fe1 C26 161.41(12) . . ?
C24 Fe1 C26 68.41(12) . . ?
C4 Fe1 C26 123.43(12) . . ?
C22 Fe1 C26 40.54(12) . . ?
C5 Fe1 C26 110.25(12) . . ?
C25 Fe1 C26 40.35(12) . . ?
C23 Fe1 C1 121.58(12) . . ?
C3 Fe1 C1 68.83(11) . . ?
C2 Fe1 C1 40.91(11) . . ?
C24 Fe1 C1 156.16(12) . . ?
C4 Fe1 C1 68.84(11) . . ?
C22 Fe1 C1 108.58(12) . . ?
C5 Fe1 C1 40.71(11) . . ?
C25 Fe1 C1 162.03(12) . . ?
C26 Fe1 C1 125.82(12) . . ?

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 0.1(3) . . . . ?
C6 C1 C2 C3 177.0(3) . . . . ?
Fe1 C1 C2 C3 -59.18(19) . . . . ?
C5 C1 C2 Fe1 59.33(18) . . . . ?
C6 C1 C2 Fe1 -123.9(3) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
Fe1 C2 C3 C4 -59.60(19) . . . . ?
C1 C2 C3 Fe1 59.54(19) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
Fe1 C3 C4 C5 -59.48(19) . . . . ?
C2 C3 C4 Fe1 59.43(19) . . . . ?
C3 C4 C5 C1 0.1(3) . . . . ?
Fe1 C4 C5 C1 -59.04(19) . . . . ?
C3 C4 C5 Fe1 59.17(19) . . . . ?
C2 C1 C5 C4 -0.2(3) . . . . ?
C6 C1 C5 C4 -177.0(3) . . . . ?
Fe1 C1 C5 C4 58.79(19) . . . . ?
C2 C1 C5 Fe1 -58.96(18) . . . . ?
C6 C1 C5 Fe1 124.3(3) . . . . ?
C5 C1 C6 N7 80.9(3) . . . . ?
C2 C1 C6 N7 -95.2(3) . . . . ?
Fe1 C1 C6 N7 173.6(2) . . . . ?
N7 C8 C9 C10 173.8(2) . . . . ?
C8 C9 C10 N2 176.0(2) . . . . ?
N2 C12 C13 C14 -177.6(3) . . . . ?
C21 C12 C13 C14 2.8(4) . . . . ?
C12 C13 C14 N15 0.4(4) . . . . ?
N15 C16 C17 C18 179.0(2) . . . . ?
C21 C16 C17 C18 -1.7(4) . . . . ?
C16 C17 C18 C19 -0.6(4) . . . . ?
C16 C17 C18 Cl1 178.2(2) . . . . ?
C17 C18 C19 C20 2.0(4) . . . . ?
Cl1 C18 C19 C20 -176.8(2) . . . . ?
C18 C19 C20 C21 -1.1(4) . . . . ?
C19 C20 C21 C16 -1.2(4) . . . . ?
C19 C20 C21 C12 179.7(2) . . . . ?
N15 C16 C21 C20 -178.3(2) . . . . ?
C17 C16 C21 C20 2.6(4) . . . . ?
N15 C16 C21 C12 0.9(4) . . . . ?
C17 C16 C21 C12 -178.3(2) . . . . ?
N2 C12 C21 C20 -3.8(4) . . . . ?
C13 C12 C21 C20 175.8(3) . . . . ?
N2 C12 C21 C16 177.1(2) . . . . ?
C13 C12 C21 C16 -3.3(4) . . . . ?
C26 C22 C23 C24 -0.3(3) . . . . ?
Fe1 C22 C23 C24 59.3(2) . . . . ?
C26 C22 C23 Fe1 -59.7(2) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
Fe1 C23 C24 C25 60.0(2) . . . . ?
C22 C23 C24 Fe1 -59.6(2) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
Fe1 C24 C25 C26 59.3(2) . . . . ?
C23 C24 C25 Fe1 -59.7(2) . . . . ?
C24 C25 C26 C22 0.2(3) . . . . ?
Fe1 C25 C26 C22 59.0(2) . . . . ?
C24 C25 C26 Fe1 -58.8(2) . . . . ?
C23 C22 C26 C25 0.0(3) . . . . ?
Fe1 C22 C26 C25 -59.2(2) . . . . ?
C23 C22 C26 Fe1 59.2(2) . . . . ?
C13 C12 N2 C10 1.4(4) . . . . ?
C21 C12 N2 C10 -179.0(2) . . . . ?
C9 C10 N2 C12 179.8(2) . . . . ?
C9 C8 N7 C6 -179.5(2) . . . . ?
C1 C6 N7 C8 174.3(2) . . . . ?
C13 C14 N15 C16 -2.9(4) . . . . ?
C17 C16 N15 C14 -178.6(2) . . . . ?
C21 C16 N15 C14 2.2(4) . . . . ?
C24 C23 Fe1 C3 75.5(2) . . . . ?
C22 C23 Fe1 C3 -164.98(18) . . . . ?
C24 C23 Fe1 C2 116.95(19) . . . . ?
C22 C23 Fe1 C2 -123.57(19) . . . . ?
C22 C23 Fe1 C24 119.5(3) . . . . ?
C24 C23 Fe1 C4 45.2(4) . . . . ?
C22 C23 Fe1 C4 164.6(3) . . . . ?
C24 C23 Fe1 C22 -119.5(3) . . . . ?
C24 C23 Fe1 C5 -171.9(3) . . . . ?
C22 C23 Fe1 C5 -52.4(4) . . . . ?
C24 C23 Fe1 C25 -38.16(18) . . . . ?
C22 C23 Fe1 C25 81.3(2) . . . . ?
C24 C23 Fe1 C26 -81.74(19) . . . . ?
C22 C23 Fe1 C26 37.75(18) . . . . ?
C24 C23 Fe1 C1 158.63(18) . . . . ?
C22 C23 Fe1 C1 -81.9(2) . . . . ?
C2 C3 Fe1 C23 77.4(2) . . . . ?
C4 C3 Fe1 C23 -163.32(17) . . . . ?
C4 C3 Fe1 C2 119.3(2) . . . . ?
C2 C3 Fe1 C24 118.23(18) . . . . ?
C4 C3 Fe1 C24 -122.47(18) . . . . ?
C2 C3 Fe1 C4 -119.3(2) . . . . ?
C2 C3 Fe1 C22 49.3(4) . . . . ?
C4 C3 Fe1 C22 168.6(3) . . . . ?
C2 C3 Fe1 C5 -81.41(17) . . . . ?
C4 C3 Fe1 C5 37.89(16) . . . . ?
C2 C3 Fe1 C25 159.41(17) . . . . ?
C4 C3 Fe1 C25 -81.29(19) . . . . ?
C2 C3 Fe1 C26 -172.4(3) . . . . ?
C4 C3 Fe1 C26 -53.2(4) . . . . ?
C2 C3 Fe1 C1 -37.54(16) . . . . ?
C4 C3 Fe1 C1 81.76(17) . . . . ?
C3 C2 Fe1 C23 -120.09(18) . . . . ?
C1 C2 Fe1 C23 120.10(18) . . . . ?
C1 C2 Fe1 C3 -119.8(2) . . . . ?
C3 C2 Fe1 C24 -78.1(2) . . . . ?
C1 C2 Fe1 C24 162.08(18) . . . . ?
C3 C2 Fe1 C4 37.70(16) . . . . ?
C1 C2 Fe1 C4 -82.11(18) . . . . ?
C3 C2 Fe1 C22 -160.87(17) . . . . ?
C1 C2 Fe1 C22 79.3(2) . . . . ?
C3 C2 Fe1 C5 81.70(18) . . . . ?
C1 C2 Fe1 C5 -38.11(17) . . . . ?
C3 C2 Fe1 C25 -47.5(4) . . . . ?
C1 C2 Fe1 C25 -167.3(3) . . . . ?
C3 C2 Fe1 C26 170.9(3) . . . . ?
C1 C2 Fe1 C26 51.1(4) . . . . ?
C3 C2 Fe1 C1 119.8(2) . . . . ?
C25 C24 Fe1 C23 -118.6(3) . . . . ?
C23 C24 Fe1 C3 -121.34(19) . . . . ?
C25 C24 Fe1 C3 120.09(19) . . . . ?
C23 C24 Fe1 C2 -80.0(2) . . . . ?
C25 C24 Fe1 C2 161.38(18) . . . . ?
C23 C24 Fe1 C4 -161.92(18) . . . . ?
C25 C24 Fe1 C4 79.5(2) . . . . ?
C23 C24 Fe1 C22 37.56(18) . . . . ?
C25 C24 Fe1 C22 -81.0(2) . . . . ?
C23 C24 Fe1 C5 171.2(3) . . . . ?
C25 C24 Fe1 C5 52.7(4) . . . . ?
C23 C24 Fe1 C25 118.6(3) . . . . ?
C23 C24 Fe1 C26 81.3(2) . . . . ?
C25 C24 Fe1 C26 -37.29(18) . . . . ?
C23 C24 Fe1 C1 -50.1(4) . . . . ?
C25 C24 Fe1 C1 -168.7(3) . . . . ?
C3 C4 Fe1 C23 41.4(4) . . . . ?
C5 C4 Fe1 C23 160.4(3) . . . . ?
C5 C4 Fe1 C3 119.0(2) . . . . ?
C3 C4 Fe1 C2 -37.66(16) . . . . ?
C5 C4 Fe1 C2 81.34(18) . . . . ?
C3 C4 Fe1 C24 74.5(2) . . . . ?
C5 C4 Fe1 C24 -166.47(17) . . . . ?
C3 C4 Fe1 C22 -168.3(3) . . . . ?
C5 C4 Fe1 C22 -49.3(4) . . . . ?
C3 C4 Fe1 C5 -119.0(2) . . . . ?
C3 C4 Fe1 C25 116.96(18) . . . . ?
C5 C4 Fe1 C25 -124.04(17) . . . . ?
C3 C4 Fe1 C26 158.50(17) . . . . ?
C5 C4 Fe1 C26 -82.5(2) . . . . ?
C3 C4 Fe1 C1 -81.73(17) . . . . ?
C5 C4 Fe1 C1 37.27(16) . . . . ?
C26 C22 Fe1 C23 119.0(3) . . . . ?
C23 C22 Fe1 C3 37.9(4) . . . . ?
C26 C22 Fe1 C3 156.9(3) . . . . ?
C23 C22 Fe1 C2 74.4(2) . . . . ?
C26 C22 Fe1 C2 -166.60(17) . . . . ?
C23 C22 Fe1 C24 -37.61(18) . . . . ?
C26 C22 Fe1 C24 81.38(19) . . . . ?
C23 C22 Fe1 C4 -163.7(3) . . . . ?
C26 C22 Fe1 C4 -44.7(4) . . . . ?
C23 C22 Fe1 C5 159.59(18) . . . . ?
C26 C22 Fe1 C5 -81.4(2) . . . . ?
C23 C22 Fe1 C25 -81.7(2) . . . . ?
C26 C22 Fe1 C25 37.30(18) . . . . ?
C23 C22 Fe1 C26 -119.0(3) . . . . ?
C23 C22 Fe1 C1 117.16(18) . . . . ?
C26 C22 Fe1 C1 -123.84(18) . . . . ?
C4 C5 Fe1 C23 -160.0(3) . . . . ?
C1 C5 Fe1 C23 -40.0(4) . . . . ?
C4 C5 Fe1 C3 -37.84(17) . . . . ?
C1 C5 Fe1 C3 82.18(18) . . . . ?
C4 C5 Fe1 C2 -81.74(18) . . . . ?
C1 C5 Fe1 C2 38.28(17) . . . . ?
C4 C5 Fe1 C24 35.8(4) . . . . ?
C1 C5 Fe1 C24 155.8(3) . . . . ?
C1 C5 Fe1 C4 120.0(2) . . . . ?
C4 C5 Fe1 C22 161.36(18) . . . . ?
C1 C5 Fe1 C22 -78.6(2) . . . . ?
C4 C5 Fe1 C25 75.4(2) . . . . ?
C1 C5 Fe1 C25 -164.62(17) . . . . ?
C4 C5 Fe1 C26 118.12(18) . . . . ?
C1 C5 Fe1 C26 -121.85(17) . . . . ?
C4 C5 Fe1 C1 -120.0(2) . . . . ?
C26 C25 Fe1 C23 -81.4(2) . . . . ?
C24 C25 Fe1 C23 38.08(19) . . . . ?
C26 C25 Fe1 C3 163.83(18) . . . . ?
C24 C25 Fe1 C3 -76.6(2) . . . . ?
C26 C25 Fe1 C2 -162.2(3) . . . . ?
C24 C25 Fe1 C2 -42.7(4) . . . . ?
C26 C25 Fe1 C24 -119.5(3) . . . . ?
C26 C25 Fe1 C4 121.26(19) . . . . ?
C24 C25 Fe1 C4 -119.22(19) . . . . ?
C26 C25 Fe1 C22 -37.48(18) . . . . ?
C24 C25 Fe1 C22 82.0(2) . . . . ?
C26 C25 Fe1 C5 79.7(2) . . . . ?
C24 C25 Fe1 C5 -160.74(18) . . . . ?
C24 C25 Fe1 C26 119.5(3) . . . . ?
C26 C25 Fe1 C1 45.6(5) . . . . ?
C24 C25 Fe1 C1 165.1(4) . . . . ?
C25 C26 Fe1 C23 81.7(2) . . . . ?
C22 C26 Fe1 C23 -37.88(18) . . . . ?
C25 C26 Fe1 C3 -38.8(4) . . . . ?
C22 C26 Fe1 C3 -158.4(3) . . . . ?
C25 C26 Fe1 C2 156.8(3) . . . . ?
C22 C26 Fe1 C2 37.2(4) . . . . ?
C25 C26 Fe1 C24 37.74(19) . . . . ?
C22 C26 Fe1 C24 -81.9(2) . . . . ?
C25 C26 Fe1 C4 -77.5(2) . . . . ?
C22 C26 Fe1 C4 162.89(17) . . . . ?
C25 C26 Fe1 C22 119.6(3) . . . . ?
C25 C26 Fe1 C5 -121.11(18) . . . . ?
C22 C26 Fe1 C5 119.26(18) . . . . ?
C22 C26 Fe1 C25 -119.6(3) . . . . ?
C25 C26 Fe1 C1 -164.22(17) . . . . ?
C22 C26 Fe1 C1 76.2(2) . . . . ?
C5 C1 Fe1 C23 164.04(17) . . . . ?
C2 C1 Fe1 C23 -77.5(2) . . . . ?
C6 C1 Fe1 C23 42.6(3) . . . . ?
C5 C1 Fe1 C3 -81.12(18) . . . . ?
C2 C1 Fe1 C3 37.33(17) . . . . ?
C6 C1 Fe1 C3 157.5(3) . . . . ?
C5 C1 Fe1 C2 -118.5(2) . . . . ?
C6 C1 Fe1 C2 120.1(3) . . . . ?
C5 C1 Fe1 C24 -159.9(3) . . . . ?
C2 C1 Fe1 C24 -41.5(4) . . . . ?
C6 C1 Fe1 C24 78.7(4) . . . . ?
C5 C1 Fe1 C4 -37.32(17) . . . . ?
C2 C1 Fe1 C4 81.14(18) . . . . ?
C6 C1 Fe1 C4 -158.7(3) . . . . ?
C5 C1 Fe1 C22 121.12(18) . . . . ?
C2 C1 Fe1 C22 -120.43(18) . . . . ?
C6 C1 Fe1 C22 -0.3(3) . . . . ?
C2 C1 Fe1 C5 118.5(2) . . . . ?
C6 C1 Fe1 C5 -121.4(3) . . . . ?
C5 C1 Fe1 C25 44.6(5) . . . . ?
C2 C1 Fe1 C25 163.0(4) . . . . ?
C6 C1 Fe1 C25 -76.8(5) . . . . ?
C5 C1 Fe1 C26 79.4(2) . . . . ?
C2 C1 Fe1 C26 -162.17(18) . . . . ?
C6 C1 Fe1 C26 -42.0(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        28.07
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.089

# Attachment '- 15-cif.cif'

data_co360
_database_code_depnum_ccdc_archive 'CCDC 851305'
#TrackingRef '- 15-cif.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H36 Cl Fe N3'
_chemical_formula_weight         553.94

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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P bca'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x+1/2, -y, z+1/2'
'-x, -y, -z'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'
'x-1/2, y, -z-1/2'

_cell_length_a                   13.1852(5)
_cell_length_b                   18.4105(7)
_cell_length_c                   22.4888(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5459.1(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    103.0(1)
_cell_measurement_reflns_used    9871
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.96

_exptl_crystal_description       irregular
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2336
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.823
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      103.0(1)
_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 X8 APEX II'
_diffrn_measurement_method       'area detector'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            70677
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         2.10
_diffrn_reflns_theta_max         28.05
_reflns_number_total             6611
_reflns_number_gt                5423
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0473P)^2^+3.4742P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6611
_refine_ls_number_parameters     345
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0334
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0865
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.77370(12) 0.07111(8) 0.42646(7) 0.0187(3) Uani 1 1 d . . .
C2 C 0.73024(13) 0.11631(9) 0.47151(7) 0.0225(3) Uani 1 1 d . . .
H2 H 0.7643 0.1539 0.4924 0.027 Uiso 1 1 calc R . .
C3 C 0.62742(13) 0.09534(9) 0.47968(8) 0.0242(3) Uani 1 1 d . . .
H3 H 0.5811 0.1161 0.5072 0.029 Uiso 1 1 calc R . .
C4 C 0.60612(13) 0.03776(9) 0.43941(8) 0.0232(3) Uani 1 1 d . . .
H4 H 0.5429 0.0136 0.4351 0.028 Uiso 1 1 calc R . .
C5 C 0.69601(12) 0.02271(9) 0.40672(7) 0.0202(3) Uani 1 1 d . . .
H5 H 0.7032 -0.0134 0.3768 0.024 Uiso 1 1 calc R . .
C6 C 0.87991(12) 0.07502(9) 0.40289(7) 0.0196(3) Uani 1 1 d . . .
H6A H 0.9191 0.1113 0.4259 0.023 Uiso 1 1 calc R . .
H6B H 0.9133 0.0272 0.4076 0.023 Uiso 1 1 calc R . .
C8 C 0.98272(12) 0.10001(9) 0.31533(7) 0.0203(3) Uani 1 1 d . . .
H8A H 1.0134 0.0509 0.3161 0.024 Uiso 1 1 calc R . .
H8B H 1.0240 0.1317 0.3414 0.024 Uiso 1 1 calc R . .
C9 C 0.98739(12) 0.12957(9) 0.25139(7) 0.0206(3) Uani 1 1 d . . .
C10 C 0.96500(12) 0.21166(8) 0.24937(7) 0.0218(3) Uani 1 1 d . . .
H10A H 1.0211 0.2384 0.2688 0.026 Uiso 1 1 calc R . .
H10B H 0.9612 0.2278 0.2074 0.026 Uiso 1 1 calc R . .
C12 C 0.82391(13) 0.29400(8) 0.27809(7) 0.0201(3) Uani 1 1 d . . .
C13 C 0.85457(14) 0.35145(9) 0.24156(7) 0.0242(3) Uani 1 1 d . . .
H13 H 0.9125 0.3466 0.2168 0.029 Uiso 1 1 calc R . .
C14 C 0.79896(14) 0.41617(9) 0.24188(8) 0.0266(4) Uani 1 1 d . . .
H14 H 0.8226 0.4540 0.2167 0.032 Uiso 1 1 calc R . .
C16 C 0.68641(13) 0.37497(8) 0.31050(7) 0.0214(3) Uani 1 1 d . . .
C17 C 0.59996(13) 0.38766(9) 0.34607(8) 0.0235(3) Uani 1 1 d . . .
H17 H 0.5631 0.4317 0.3419 0.028 Uiso 1 1 calc R . .
C18 C 0.56915(13) 0.33690(9) 0.38645(8) 0.0231(3) Uani 1 1 d . . .
C19 C 0.62069(12) 0.27066(9) 0.39392(7) 0.0216(3) Uani 1 1 d . . .
H19 H 0.5989 0.2364 0.4228 0.026 Uiso 1 1 calc R . .
C20 C 0.70304(12) 0.25674(8) 0.35866(7) 0.0194(3) Uani 1 1 d . . .
H20 H 0.7380 0.2120 0.3631 0.023 Uiso 1 1 calc R . .
C21 C 0.73744(12) 0.30718(8) 0.31571(7) 0.0187(3) Uani 1 1 d . . .
C22 C 0.91336(15) 0.08909(10) 0.21080(7) 0.0283(4) Uani 1 1 d . . .
H22A H 0.9243 0.1042 0.1695 0.042 Uiso 1 1 calc R . .
H22B H 0.8436 0.1005 0.2226 0.042 Uiso 1 1 calc R . .
H22C H 0.9248 0.0367 0.2143 0.042 Uiso 1 1 calc R . .
C23 C 1.09556(14) 0.11828(10) 0.22864(9) 0.0312(4) Uani 1 1 d . . .
H23A H 1.1117 0.0663 0.2289 0.047 Uiso 1 1 calc R . .
H23B H 1.1432 0.1443 0.2544 0.047 Uiso 1 1 calc R . .
H23C H 1.1011 0.1370 0.1880 0.047 Uiso 1 1 calc R . .
C24 C 0.79518(16) -0.00325(11) 0.57506(8) 0.0345(4) Uani 1 1 d . . .
H24 H 0.8276 0.0337 0.5976 0.041 Uiso 1 1 calc R . .
C25 C 0.69224(15) -0.02491(10) 0.58032(8) 0.0286(4) Uani 1 1 d . . .
H25 H 0.6436 -0.0048 0.6068 0.034 Uiso 1 1 calc R . .
C26 C 0.67490(14) -0.08189(9) 0.53902(8) 0.0259(4) Uani 1 1 d . . .
H26 H 0.6126 -0.1068 0.5331 0.031 Uiso 1 1 calc R . .
C27 C 0.76704(14) -0.09509(10) 0.50799(8) 0.0296(4) Uani 1 1 d . . .
H27 H 0.7772 -0.1303 0.4777 0.036 Uiso 1 1 calc R . .
C28 C 0.84117(14) -0.04636(11) 0.53035(9) 0.0348(5) Uani 1 1 d . . .
H28 H 0.9097 -0.0432 0.5176 0.042 Uiso 1 1 calc R . .
C29 C 0.87134(14) -0.27240(10) 0.61174(8) 0.0277(4) Uani 1 1 d . . .
C30 C 0.89633(16) -0.33590(10) 0.64242(8) 0.0326(4) Uani 1 1 d . . .
H30 H 0.8490 -0.3561 0.6697 0.039 Uiso 1 1 calc R . .
C31 C 0.98838(16) -0.36989(10) 0.63393(9) 0.0332(4) Uani 1 1 d . . .
H31 H 1.0039 -0.4129 0.6554 0.040 Uiso 1 1 calc R . .
C32 C 1.05810(15) -0.34165(10) 0.59431(9) 0.0317(4) Uani 1 1 d . . .
H32 H 1.1215 -0.3652 0.5884 0.038 Uiso 1 1 calc R . .
C33 C 1.03494(14) -0.27875(10) 0.56317(8) 0.0277(4) Uani 1 1 d . . .
H33 H 1.0827 -0.2589 0.5361 0.033 Uiso 1 1 calc R . .
C34 C 0.94189(13) -0.24470(9) 0.57158(8) 0.0254(4) Uani 1 1 d . . .
H34 H 0.9262 -0.2020 0.5497 0.031 Uiso 1 1 calc R . .
C35 C 0.77167(16) -0.23494(12) 0.62201(11) 0.0423(5) Uani 1 1 d . . .
H35A H 0.7821 -0.1822 0.6224 0.064 Uiso 1 1 calc R . .
H35B H 0.7435 -0.2504 0.6603 0.064 Uiso 1 1 calc R . .
H35C H 0.7244 -0.2477 0.5900 0.064 Uiso 1 1 calc R . .
N7 N 0.87936(10) 0.09560(8) 0.33956(6) 0.0192(3) Uani 1 1 d . . .
N11 N 0.87008(11) 0.22889(8) 0.27922(6) 0.0219(3) Uani 1 1 d . . .
N15 N 0.71712(12) 0.43004(8) 0.27362(7) 0.0259(3) Uani 1 1 d . . .
Cl1 Cl 0.46372(3) 0.35443(3) 0.43099(2) 0.03342(12) Uani 1 1 d . . .
Fe1 Fe 0.721209(17) 0.009463(12) 0.495566(10) 0.01807(7) Uani 1 1 d . . .
H7N H 0.8456(15) 0.0633(11) 0.3214(9) 0.025(5) Uiso 1 1 d . . .
H11N H 0.8533(16) 0.1990(12) 0.3022(10) 0.028(6) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
C1 0.0232(8) 0.0168(7) 0.0161(7) 0.0039(6) 0.0024(6) 0.0017(6)
C2 0.0298(9) 0.0177(7) 0.0201(8) 0.0003(6) 0.0046(6) 0.0000(6)
C3 0.0268(8) 0.0204(8) 0.0254(8) 0.0023(6) 0.0076(7) 0.0060(7)
C4 0.0201(8) 0.0242(8) 0.0252(8) 0.0037(7) 0.0009(6) 0.0028(6)
C5 0.0233(8) 0.0209(8) 0.0164(7) 0.0011(6) 0.0003(6) 0.0013(6)
C6 0.0225(8) 0.0210(8) 0.0151(7) 0.0015(6) 0.0027(6) -0.0014(6)
C8 0.0210(7) 0.0208(8) 0.0190(8) 0.0019(6) 0.0042(6) -0.0013(6)
C9 0.0263(8) 0.0182(7) 0.0174(7) -0.0002(6) 0.0057(6) -0.0009(6)
C10 0.0262(8) 0.0192(8) 0.0201(8) 0.0019(6) 0.0050(6) -0.0017(6)
C12 0.0254(8) 0.0186(7) 0.0163(7) -0.0005(6) -0.0052(6) -0.0022(6)
C13 0.0309(9) 0.0228(8) 0.0188(8) 0.0009(6) -0.0017(7) -0.0050(7)
C14 0.0408(10) 0.0185(8) 0.0206(8) 0.0030(6) -0.0049(7) -0.0066(7)
C16 0.0285(8) 0.0161(7) 0.0195(8) -0.0025(6) -0.0090(6) -0.0011(6)
C17 0.0279(8) 0.0172(7) 0.0255(8) -0.0046(6) -0.0094(7) 0.0046(6)
C18 0.0215(8) 0.0250(8) 0.0230(8) -0.0066(6) -0.0042(6) 0.0027(6)
C19 0.0238(8) 0.0202(8) 0.0209(8) -0.0015(6) -0.0018(6) -0.0008(6)
C20 0.0226(7) 0.0151(7) 0.0205(8) -0.0011(6) -0.0034(6) 0.0015(6)
C21 0.0227(7) 0.0172(7) 0.0161(7) -0.0018(6) -0.0052(6) -0.0013(6)
C22 0.0431(10) 0.0253(8) 0.0164(8) -0.0021(6) 0.0017(7) -0.0063(8)
C23 0.0333(9) 0.0287(9) 0.0315(10) 0.0064(7) 0.0154(8) 0.0047(8)
C24 0.0397(11) 0.0432(11) 0.0207(9) 0.0131(8) -0.0076(8) -0.0138(9)
C25 0.0364(10) 0.0298(9) 0.0195(8) 0.0075(7) 0.0071(7) -0.0035(8)
C26 0.0277(8) 0.0215(8) 0.0285(9) 0.0085(7) 0.0044(7) -0.0006(7)
C27 0.0340(10) 0.0243(9) 0.0306(9) 0.0101(7) 0.0076(7) 0.0096(7)
C28 0.0207(8) 0.0474(12) 0.0363(10) 0.0241(9) 0.0007(7) 0.0041(8)
C29 0.0323(9) 0.0257(9) 0.0250(9) -0.0015(7) -0.0001(7) -0.0020(7)
C30 0.0448(11) 0.0291(9) 0.0240(9) 0.0025(7) -0.0024(8) -0.0071(8)
C31 0.0475(11) 0.0240(9) 0.0282(9) 0.0009(7) -0.0164(8) -0.0008(8)
C32 0.0315(9) 0.0278(9) 0.0358(10) -0.0095(8) -0.0131(8) 0.0025(8)
C33 0.0275(9) 0.0250(8) 0.0305(9) -0.0055(7) -0.0026(7) -0.0058(7)
C34 0.0317(9) 0.0180(8) 0.0267(9) -0.0003(6) -0.0030(7) -0.0022(7)
C35 0.0398(11) 0.0422(12) 0.0450(12) 0.0063(10) 0.0105(9) 0.0040(9)
N7 0.0213(7) 0.0216(7) 0.0146(6) 0.0019(5) 0.0031(5) -0.0025(5)
N11 0.0266(7) 0.0189(7) 0.0201(7) 0.0035(5) 0.0058(6) 0.0000(6)
N15 0.0382(8) 0.0163(7) 0.0231(7) 0.0012(5) -0.0068(6) -0.0001(6)
Cl1 0.0282(2) 0.0357(2) 0.0364(3) -0.00222(19) 0.00415(18) 0.01110(18)
Fe1 0.01887(12) 0.01846(12) 0.01687(12) 0.00281(8) 0.00356(8) 0.00002(9)

_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 1.428(2) . ?
C1 C2 1.431(2) . ?
C1 C6 1.499(2) . ?
C1 Fe1 2.0451(15) . ?
C2 C3 1.422(2) . ?
C2 Fe1 2.0436(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.422(2) . ?
C3 Fe1 2.0388(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(2) . ?
C4 Fe1 2.0418(17) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.0401(16) . ?
C5 H5 0.9500 . ?
C6 N7 1.474(2) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C8 N7 1.470(2) . ?
C8 C9 1.539(2) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C23 1.529(2) . ?
C9 C22 1.530(2) . ?
C9 C10 1.541(2) . ?
C10 N11 1.455(2) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C12 N11 1.345(2) . ?
C12 C13 1.399(2) . ?
C12 C21 1.440(2) . ?
C13 C14 1.399(2) . ?
C13 H13 0.9500 . ?
C14 N15 1.319(2) . ?
C14 H14 0.9500 . ?
C16 N15 1.371(2) . ?
C16 C17 1.412(2) . ?
C16 C21 1.423(2) . ?
C17 C18 1.365(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.406(2) . ?
C18 Cl1 1.7436(18) . ?
C19 C20 1.369(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.415(2) . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C28 1.417(3) . ?
C24 C25 1.420(3) . ?
C24 Fe1 2.0498(19) . ?
C24 H24 0.9500 . ?
C25 C26 1.420(3) . ?
C25 Fe1 2.0443(17) . ?
C25 H25 0.9500 . ?
C26 C27 1.422(2) . ?
C26 Fe1 2.0387(16) . ?
C26 H26 0.9500 . ?
C27 C28 1.419(3) . ?
C27 Fe1 2.0368(18) . ?
C27 H27 0.9500 . ?
C28 Fe1 2.0420(18) . ?
C28 H28 0.9500 . ?
C29 C34 1.393(2) . ?
C29 C30 1.397(3) . ?
C29 C35 1.502(3) . ?
C30 C31 1.379(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.382(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.387(3) . ?
C32 H32 0.9500 . ?
C33 C34 1.391(3) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
N7 H7N 0.85(2) . ?
N11 H11N 0.79(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C5 C1 C2 107.20(14) . . ?
C5 C1 C6 126.16(14) . . ?
C2 C1 C6 126.62(15) . . ?
C5 C1 Fe1 69.35(9) . . ?
C2 C1 Fe1 69.46(9) . . ?
C6 C1 Fe1 127.70(11) . . ?
C3 C2 C1 108.39(15) . . ?
C3 C2 Fe1 69.44(9) . . ?
C1 C2 Fe1 69.57(9) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 126.8 . . ?
C2 C3 C4 107.96(15) . . ?
C2 C3 Fe1 69.80(9) . . ?
C4 C3 Fe1 69.72(9) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe1 C3 H3 126.0 . . ?
C5 C4 C3 108.05(15) . . ?
C5 C4 Fe1 69.55(9) . . ?
C3 C4 Fe1 69.49(10) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 126.6 . . ?
C4 C5 C1 108.39(14) . . ?
C4 C5 Fe1 69.68(9) . . ?
C1 C5 Fe1 69.72(9) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 126.4 . . ?
N7 C6 C1 110.46(13) . . ?
N7 C6 H6A 109.6 . . ?
C1 C6 H6A 109.6 . . ?
N7 C6 H6B 109.6 . . ?
C1 C6 H6B 109.6 . . ?
H6A C6 H6B 108.1 . . ?
N7 C8 C9 113.77(13) . . ?
N7 C8 H8A 108.8 . . ?
C9 C8 H8A 108.8 . . ?
N7 C8 H8B 108.8 . . ?
C9 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C23 C9 C22 109.22(14) . . ?
C23 C9 C8 107.57(14) . . ?
C22 C9 C8 111.08(13) . . ?
C23 C9 C10 107.59(13) . . ?
C22 C9 C10 109.76(14) . . ?
C8 C9 C10 111.52(13) . . ?
N11 C10 C9 111.41(13) . . ?
N11 C10 H10A 109.3 . . ?
C9 C10 H10A 109.3 . . ?
N11 C10 H10B 109.3 . . ?
C9 C10 H10B 109.3 . . ?
H10A C10 H10B 108.0 . . ?
N11 C12 C13 123.67(16) . . ?
N11 C12 C21 119.83(14) . . ?
C13 C12 C21 116.50(15) . . ?
C12 C13 C14 119.31(16) . . ?
C12 C13 H13 120.3 . . ?
C14 C13 H13 120.3 . . ?
N15 C14 C13 126.63(16) . . ?
N15 C14 H14 116.7 . . ?
C13 C14 H14 116.7 . . ?
N15 C16 C17 117.30(15) . . ?
N15 C16 C21 123.98(16) . . ?
C17 C16 C21 118.71(15) . . ?
C18 C17 C16 120.25(15) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C17 C18 C19 121.98(16) . . ?
C17 C18 Cl1 119.52(13) . . ?
C19 C18 Cl1 118.50(13) . . ?
C20 C19 C18 118.45(16) . . ?
C20 C19 H19 120.8 . . ?
C18 C19 H19 120.8 . . ?
C19 C20 C21 121.81(15) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C16 118.71(15) . . ?
C20 C21 C12 122.97(14) . . ?
C16 C21 C12 118.29(14) . . ?
C9 C22 H22A 109.5 . . ?
C9 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C9 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C9 C23 H23A 109.5 . . ?
C9 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C9 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C28 C24 C25 108.11(18) . . ?
C28 C24 Fe1 69.44(11) . . ?
C25 C24 Fe1 69.50(10) . . ?
C28 C24 H24 125.9 . . ?
C25 C24 H24 125.9 . . ?
Fe1 C24 H24 126.7 . . ?
C24 C25 C26 107.88(17) . . ?
C24 C25 Fe1 69.92(10) . . ?
C26 C25 Fe1 69.44(10) . . ?
C24 C25 H25 126.1 . . ?
C26 C25 H25 126.1 . . ?
Fe1 C25 H25 126.1 . . ?
C25 C26 C27 108.05(17) . . ?
C25 C26 Fe1 69.86(10) . . ?
C27 C26 Fe1 69.51(10) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 H26 126.0 . . ?
Fe1 C26 H26 126.2 . . ?
C28 C27 C26 107.85(17) . . ?
C28 C27 Fe1 69.84(11) . . ?
C26 C27 Fe1 69.65(10) . . ?
C28 C27 H27 126.1 . . ?
C26 C27 H27 126.1 . . ?
Fe1 C27 H27 126.0 . . ?
C24 C28 C27 108.11(16) . . ?
C24 C28 Fe1 70.03(11) . . ?
C27 C28 Fe1 69.45(10) . . ?
C24 C28 H28 125.9 . . ?
C27 C28 H28 125.9 . . ?
Fe1 C28 H28 126.2 . . ?
C34 C29 C30 117.98(17) . . ?
C34 C29 C35 121.04(17) . . ?
C30 C29 C35 120.98(18) . . ?
C31 C30 C29 121.26(18) . . ?
C31 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C30 C31 C32 120.28(18) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 H31 119.9 . . ?
C31 C32 C33 119.54(18) . . ?
C31 C32 H32 120.2 . . ?
C33 C32 H32 120.2 . . ?
C32 C33 C34 120.13(18) . . ?
C32 C33 H33 119.9 . . ?
C34 C33 H33 119.9 . . ?
C33 C34 C29 120.80(17) . . ?
C33 C34 H34 119.6 . . ?
C29 C34 H34 119.6 . . ?
C29 C35 H35A 109.5 . . ?
C29 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C29 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C8 N7 C6 111.59(13) . . ?
C8 N7 H7N 110.3(14) . . ?
C6 N7 H7N 106.8(14) . . ?
C12 N11 C10 125.10(14) . . ?
C12 N11 H11N 120.5(15) . . ?
C10 N11 H11N 113.2(15) . . ?
C14 N15 C16 115.20(14) . . ?
C27 Fe1 C26 40.84(7) . . ?
C27 Fe1 C3 159.54(8) . . ?
C26 Fe1 C3 122.82(7) . . ?
C27 Fe1 C5 107.20(7) . . ?
C26 Fe1 C5 121.28(7) . . ?
C3 Fe1 C5 68.71(7) . . ?
C27 Fe1 C4 123.12(8) . . ?
C26 Fe1 C4 106.52(7) . . ?
C3 Fe1 C4 40.80(7) . . ?
C5 Fe1 C4 40.77(6) . . ?
C27 Fe1 C28 40.71(8) . . ?
C26 Fe1 C28 68.48(7) . . ?
C3 Fe1 C28 158.01(8) . . ?
C5 Fe1 C28 124.16(8) . . ?
C4 Fe1 C28 160.22(8) . . ?
C27 Fe1 C2 158.23(7) . . ?
C26 Fe1 C2 159.79(7) . . ?
C3 Fe1 C2 40.76(7) . . ?
C5 Fe1 C2 68.60(7) . . ?
C4 Fe1 C2 68.53(7) . . ?
C28 Fe1 C2 122.73(8) . . ?
C27 Fe1 C25 68.59(7) . . ?
C26 Fe1 C25 40.69(7) . . ?
C3 Fe1 C25 106.86(7) . . ?
C5 Fe1 C25 156.88(7) . . ?
C4 Fe1 C25 121.12(7) . . ?
C28 Fe1 C25 68.40(8) . . ?
C2 Fe1 C25 123.76(7) . . ?
C27 Fe1 C1 121.89(7) . . ?
C26 Fe1 C1 157.43(7) . . ?
C3 Fe1 C1 69.01(6) . . ?
C5 Fe1 C1 40.93(6) . . ?
C4 Fe1 C1 68.89(6) . . ?
C28 Fe1 C1 107.96(7) . . ?
C2 Fe1 C1 40.97(6) . . ?
C25 Fe1 C1 160.66(7) . . ?
C27 Fe1 C24 68.37(8) . . ?
C26 Fe1 C24 68.31(8) . . ?
C3 Fe1 C24 122.00(8) . . ?
C5 Fe1 C24 160.95(8) . . ?
C4 Fe1 C24 157.25(8) . . ?
C28 Fe1 C24 40.53(9) . . ?
C2 Fe1 C24 108.24(8) . . ?
C25 Fe1 C24 40.58(7) . . ?
C1 Fe1 C24 124.41(7) . . ?

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 0.58(18) . . . . ?
C6 C1 C2 C3 178.90(15) . . . . ?
Fe1 C1 C2 C3 -58.75(11) . . . . ?
C5 C1 C2 Fe1 59.32(11) . . . . ?
C6 C1 C2 Fe1 -122.36(16) . . . . ?
C1 C2 C3 C4 -0.67(19) . . . . ?
Fe1 C2 C3 C4 -59.50(12) . . . . ?
C1 C2 C3 Fe1 58.83(11) . . . . ?
C2 C3 C4 C5 0.51(19) . . . . ?
Fe1 C3 C4 C5 -59.05(11) . . . . ?
C2 C3 C4 Fe1 59.56(12) . . . . ?
C3 C4 C5 C1 -0.15(18) . . . . ?
Fe1 C4 C5 C1 -59.16(11) . . . . ?
C3 C4 C5 Fe1 59.01(12) . . . . ?
C2 C1 C5 C4 -0.26(18) . . . . ?
C6 C1 C5 C4 -178.59(15) . . . . ?
Fe1 C1 C5 C4 59.13(11) . . . . ?
C2 C1 C5 Fe1 -59.39(11) . . . . ?
C6 C1 C5 Fe1 122.27(15) . . . . ?
C5 C1 C6 N7 62.5(2) . . . . ?
C2 C1 C6 N7 -115.54(17) . . . . ?
Fe1 C1 C6 N7 153.20(12) . . . . ?
N7 C8 C9 C23 -170.07(14) . . . . ?
N7 C8 C9 C22 -50.59(18) . . . . ?
N7 C8 C9 C10 72.19(17) . . . . ?
C23 C9 C10 N11 -170.65(14) . . . . ?
C22 C9 C10 N11 70.62(17) . . . . ?
C8 C9 C10 N11 -52.91(18) . . . . ?
N11 C12 C13 C14 177.41(15) . . . . ?
C21 C12 C13 C14 -2.2(2) . . . . ?
C12 C13 C14 N15 -0.4(3) . . . . ?
N15 C16 C17 C18 -175.86(15) . . . . ?
C21 C16 C17 C18 2.9(2) . . . . ?
C16 C17 C18 C19 -0.5(2) . . . . ?
C16 C17 C18 Cl1 178.70(12) . . . . ?
C17 C18 C19 C20 -1.2(2) . . . . ?
Cl1 C18 C19 C20 179.57(12) . . . . ?
C18 C19 C20 C21 0.5(2) . . . . ?
C19 C20 C21 C16 1.8(2) . . . . ?
C19 C20 C21 C12 179.91(15) . . . . ?
N15 C16 C21 C20 175.17(15) . . . . ?
C17 C16 C21 C20 -3.5(2) . . . . ?
N15 C16 C21 C12 -3.0(2) . . . . ?
C17 C16 C21 C12 178.35(14) . . . . ?
N11 C12 C21 C20 6.0(2) . . . . ?
C13 C12 C21 C20 -174.34(15) . . . . ?
N11 C12 C21 C16 -175.90(14) . . . . ?
C13 C12 C21 C16 3.7(2) . . . . ?
C28 C24 C25 C26 0.4(2) . . . . ?
Fe1 C24 C25 C26 59.28(12) . . . . ?
C28 C24 C25 Fe1 -58.88(12) . . . . ?
C24 C25 C26 C27 -0.4(2) . . . . ?
Fe1 C25 C26 C27 59.23(12) . . . . ?
C24 C25 C26 Fe1 -59.59(12) . . . . ?
C25 C26 C27 C28 0.18(19) . . . . ?
Fe1 C26 C27 C28 59.63(12) . . . . ?
C25 C26 C27 Fe1 -59.45(12) . . . . ?
C25 C24 C28 C27 -0.3(2) . . . . ?
Fe1 C24 C28 C27 -59.21(12) . . . . ?
C25 C24 C28 Fe1 58.92(13) . . . . ?
C26 C27 C28 C24 0.1(2) . . . . ?
Fe1 C27 C28 C24 59.58(13) . . . . ?
C26 C27 C28 Fe1 -59.51(12) . . . . ?
C34 C29 C30 C31 0.8(3) . . . . ?
C35 C29 C30 C31 -178.91(19) . . . . ?
C29 C30 C31 C32 -0.3(3) . . . . ?
C30 C31 C32 C33 0.1(3) . . . . ?
C31 C32 C33 C34 -0.4(3) . . . . ?
C32 C33 C34 C29 0.9(3) . . . . ?
C30 C29 C34 C33 -1.0(3) . . . . ?
C35 C29 C34 C33 178.63(18) . . . . ?
C9 C8 N7 C6 -173.52(13) . . . . ?
C1 C6 N7 C8 179.86(13) . . . . ?
C13 C12 N11 C10 8.6(3) . . . . ?
C21 C12 N11 C10 -171.77(15) . . . . ?
C9 C10 N11 C12 -170.82(15) . . . . ?
C13 C14 N15 C16 1.4(3) . . . . ?
C17 C16 N15 C14 179.08(15) . . . . ?
C21 C16 N15 C14 0.4(2) . . . . ?
C28 C27 Fe1 C26 -118.98(16) . . . . ?
C28 C27 Fe1 C3 -162.16(19) . . . . ?
C26 C27 Fe1 C3 -43.2(3) . . . . ?
C28 C27 Fe1 C5 122.78(11) . . . . ?
C26 C27 Fe1 C5 -118.24(11) . . . . ?
C28 C27 Fe1 C4 164.65(11) . . . . ?
C26 C27 Fe1 C4 -76.37(13) . . . . ?
C26 C27 Fe1 C28 118.98(16) . . . . ?
C28 C27 Fe1 C2 47.6(2) . . . . ?
C26 C27 Fe1 C2 166.53(17) . . . . ?
C28 C27 Fe1 C25 -81.33(12) . . . . ?
C26 C27 Fe1 C25 37.65(11) . . . . ?
C28 C27 Fe1 C1 80.42(13) . . . . ?
C26 C27 Fe1 C1 -160.60(10) . . . . ?
C28 C27 Fe1 C24 -37.56(11) . . . . ?
C26 C27 Fe1 C24 81.41(12) . . . . ?
C25 C26 Fe1 C27 119.29(16) . . . . ?
C25 C26 Fe1 C3 -77.25(13) . . . . ?
C27 C26 Fe1 C3 163.46(11) . . . . ?
C25 C26 Fe1 C5 -160.72(11) . . . . ?
C27 C26 Fe1 C5 79.98(13) . . . . ?
C25 C26 Fe1 C4 -118.81(11) . . . . ?
C27 C26 Fe1 C4 121.90(12) . . . . ?
C25 C26 Fe1 C28 81.46(13) . . . . ?
C27 C26 Fe1 C28 -37.83(12) . . . . ?
C25 C26 Fe1 C2 -46.2(3) . . . . ?
C27 C26 Fe1 C2 -165.52(19) . . . . ?
C27 C26 Fe1 C25 -119.29(16) . . . . ?
C25 C26 Fe1 C1 166.57(16) . . . . ?
C27 C26 Fe1 C1 47.3(2) . . . . ?
C25 C26 Fe1 C24 37.72(12) . . . . ?
C27 C26 Fe1 C24 -81.58(13) . . . . ?
C2 C3 Fe1 C27 -163.65(19) . . . . ?
C4 C3 Fe1 C27 -44.6(2) . . . . ?
C2 C3 Fe1 C26 164.18(10) . . . . ?
C4 C3 Fe1 C26 -76.74(12) . . . . ?
C2 C3 Fe1 C5 -81.51(10) . . . . ?
C4 C3 Fe1 C5 37.58(10) . . . . ?
C2 C3 Fe1 C4 -119.09(14) . . . . ?
C2 C3 Fe1 C28 48.6(2) . . . . ?
C4 C3 Fe1 C28 167.70(17) . . . . ?
C4 C3 Fe1 C2 119.09(14) . . . . ?
C2 C3 Fe1 C25 122.53(11) . . . . ?
C4 C3 Fe1 C25 -118.38(11) . . . . ?
C2 C3 Fe1 C1 -37.47(10) . . . . ?
C4 C3 Fe1 C1 81.61(10) . . . . ?
C2 C3 Fe1 C24 80.82(12) . . . . ?
C4 C3 Fe1 C24 -160.10(10) . . . . ?
C4 C5 Fe1 C27 121.14(11) . . . . ?
C1 C5 Fe1 C27 -119.16(10) . . . . ?
C4 C5 Fe1 C26 78.75(11) . . . . ?
C1 C5 Fe1 C26 -161.54(9) . . . . ?
C4 C5 Fe1 C3 -37.61(10) . . . . ?
C1 C5 Fe1 C3 82.10(10) . . . . ?
C1 C5 Fe1 C4 119.71(14) . . . . ?
C4 C5 Fe1 C28 162.64(11) . . . . ?
C1 C5 Fe1 C28 -77.65(12) . . . . ?
C4 C5 Fe1 C2 -81.52(10) . . . . ?
C1 C5 Fe1 C2 38.19(9) . . . . ?
C4 C5 Fe1 C25 45.5(2) . . . . ?
C1 C5 Fe1 C25 165.21(17) . . . . ?
C4 C5 Fe1 C1 -119.71(14) . . . . ?
C4 C5 Fe1 C24 -165.5(2) . . . . ?
C1 C5 Fe1 C24 -45.8(3) . . . . ?
C5 C4 Fe1 C27 -77.52(12) . . . . ?
C3 C4 Fe1 C27 162.97(10) . . . . ?
C5 C4 Fe1 C26 -119.04(10) . . . . ?
C3 C4 Fe1 C26 121.44(10) . . . . ?
C5 C4 Fe1 C3 119.52(14) . . . . ?
C3 C4 Fe1 C5 -119.52(14) . . . . ?
C5 C4 Fe1 C28 -46.8(2) . . . . ?
C3 C4 Fe1 C28 -166.36(19) . . . . ?
C5 C4 Fe1 C2 81.70(10) . . . . ?
C3 C4 Fe1 C2 -37.81(10) . . . . ?
C5 C4 Fe1 C25 -160.90(10) . . . . ?
C3 C4 Fe1 C25 79.58(12) . . . . ?
C5 C4 Fe1 C1 37.59(9) . . . . ?
C3 C4 Fe1 C1 -81.93(10) . . . . ?
C5 C4 Fe1 C24 167.80(17) . . . . ?
C3 C4 Fe1 C24 48.3(2) . . . . ?
C24 C28 Fe1 C27 -119.31(15) . . . . ?
C24 C28 Fe1 C26 -81.36(12) . . . . ?
C27 C28 Fe1 C26 37.95(10) . . . . ?
C24 C28 Fe1 C3 44.1(2) . . . . ?
C27 C28 Fe1 C3 163.38(17) . . . . ?
C24 C28 Fe1 C5 164.63(10) . . . . ?
C27 C28 Fe1 C5 -76.06(12) . . . . ?
C24 C28 Fe1 C4 -160.22(19) . . . . ?
C27 C28 Fe1 C4 -40.9(3) . . . . ?
C24 C28 Fe1 C2 79.68(12) . . . . ?
C27 C28 Fe1 C2 -161.01(10) . . . . ?
C24 C28 Fe1 C25 -37.45(11) . . . . ?
C27 C28 Fe1 C25 81.86(11) . . . . ?
C24 C28 Fe1 C1 122.35(11) . . . . ?
C27 C28 Fe1 C1 -118.35(11) . . . . ?
C27 C28 Fe1 C24 119.31(15) . . . . ?
C3 C2 Fe1 C27 164.61(19) . . . . ?
C1 C2 Fe1 C27 44.6(2) . . . . ?
C3 C2 Fe1 C26 -41.6(2) . . . . ?
C1 C2 Fe1 C26 -161.51(19) . . . . ?
C1 C2 Fe1 C3 -119.96(14) . . . . ?
C3 C2 Fe1 C5 81.80(11) . . . . ?
C1 C2 Fe1 C5 -38.16(9) . . . . ?
C3 C2 Fe1 C4 37.85(10) . . . . ?
C1 C2 Fe1 C4 -82.11(10) . . . . ?
C3 C2 Fe1 C28 -160.49(11) . . . . ?
C1 C2 Fe1 C28 79.55(12) . . . . ?
C3 C2 Fe1 C25 -76.05(13) . . . . ?
C1 C2 Fe1 C25 163.99(10) . . . . ?
C3 C2 Fe1 C1 119.96(14) . . . . ?
C3 C2 Fe1 C24 -118.18(11) . . . . ?
C1 C2 Fe1 C24 121.86(11) . . . . ?
C24 C25 Fe1 C27 81.31(13) . . . . ?
C26 C25 Fe1 C27 -37.78(11) . . . . ?
C24 C25 Fe1 C26 119.09(17) . . . . ?
C24 C25 Fe1 C3 -119.83(12) . . . . ?
C26 C25 Fe1 C3 121.08(11) . . . . ?
C24 C25 Fe1 C5 165.03(17) . . . . ?
C26 C25 Fe1 C5 45.9(2) . . . . ?
C24 C25 Fe1 C4 -162.01(12) . . . . ?
C26 C25 Fe1 C4 78.90(12) . . . . ?
C24 C25 Fe1 C28 37.41(13) . . . . ?
C26 C25 Fe1 C28 -81.69(12) . . . . ?
C24 C25 Fe1 C2 -78.37(14) . . . . ?
C26 C25 Fe1 C2 162.54(10) . . . . ?
C24 C25 Fe1 C1 -45.3(3) . . . . ?
C26 C25 Fe1 C1 -164.38(18) . . . . ?
C26 C25 Fe1 C24 -119.09(17) . . . . ?
C5 C1 Fe1 C27 79.28(12) . . . . ?
C2 C1 Fe1 C27 -162.13(11) . . . . ?
C6 C1 Fe1 C27 -41.09(17) . . . . ?
C5 C1 Fe1 C26 44.8(2) . . . . ?
C2 C1 Fe1 C26 163.42(17) . . . . ?
C6 C1 Fe1 C26 -75.5(2) . . . . ?
C5 C1 Fe1 C3 -81.31(10) . . . . ?
C2 C1 Fe1 C3 37.29(10) . . . . ?
C6 C1 Fe1 C3 158.33(16) . . . . ?
C2 C1 Fe1 C5 118.59(13) . . . . ?
C6 C1 Fe1 C5 -120.37(18) . . . . ?
C5 C1 Fe1 C4 -37.45(9) . . . . ?
C2 C1 Fe1 C4 81.15(11) . . . . ?
C6 C1 Fe1 C4 -157.81(16) . . . . ?
C5 C1 Fe1 C28 121.82(11) . . . . ?
C2 C1 Fe1 C28 -119.59(11) . . . . ?
C6 C1 Fe1 C28 1.45(16) . . . . ?
C5 C1 Fe1 C2 -118.59(13) . . . . ?
C6 C1 Fe1 C2 121.04(18) . . . . ?
C5 C1 Fe1 C25 -162.4(2) . . . . ?
C2 C1 Fe1 C25 -43.8(2) . . . . ?
C6 C1 Fe1 C25 77.2(3) . . . . ?
C5 C1 Fe1 C24 163.53(11) . . . . ?
C2 C1 Fe1 C24 -77.87(13) . . . . ?
C6 C1 Fe1 C24 43.16(18) . . . . ?
C28 C24 Fe1 C27 37.72(11) . . . . ?
C25 C24 Fe1 C27 -81.92(12) . . . . ?
C28 C24 Fe1 C26 81.82(12) . . . . ?
C25 C24 Fe1 C26 -37.82(11) . . . . ?
C28 C24 Fe1 C3 -162.12(11) . . . . ?
C25 C24 Fe1 C3 78.24(13) . . . . ?
C28 C24 Fe1 C5 -42.2(3) . . . . ?
C25 C24 Fe1 C5 -161.89(19) . . . . ?
C28 C24 Fe1 C4 162.78(17) . . . . ?
C25 C24 Fe1 C4 43.1(2) . . . . ?
C25 C24 Fe1 C28 -119.65(17) . . . . ?
C28 C24 Fe1 C2 -119.38(11) . . . . ?
C25 C24 Fe1 C2 120.97(12) . . . . ?
C28 C24 Fe1 C25 119.65(17) . . . . ?
C28 C24 Fe1 C1 -76.93(13) . . . . ?
C25 C24 Fe1 C1 163.42(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        28.05
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.446
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.059