# Electronic Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and The Centre National de la Recherche Scientifique 2011


data_publication_text
_journal_name_full               'New J.Chem.'
_journal_coden_cambridge         0440
#TrackingRef 'web_deposit_cif_file_0_PatrickShipman_1301164108.cif'

_publ_contact_author_name        'Alaa Abd-El-Aziz '
_publ_contact_author_address     
;
Department of Chemistry,
The University of British Columbia (Okanagan Campus),
3333 University Way, Kelowna, BC, Canada V1V 1V7
;
_publ_contact_author_email       alaa.abd-el-aziz@ubc.ca
loop_
_publ_author_name
_publ_author_address
A.S.Abd-El-Aziz
;
Department of Chemistry,
The University of British Columbia (Okanagan Campus),
3333 University Way, Kelowna, BC, Canada V1V 1V7
;
D.J.Winram
;
Department of Chemistry,
The University of British Columbia (Okanagan Campus),
3333 University Way, Kelowna, BC, Canada V1V 1V7
;
P.O.Shipman
;
Department of Chemistry,
The University of British Columbia (Okanagan Campus),
3333 University Way, Kelowna, BC, Canada V1V 1V7
;
'Sezgin, S.'
;
Department of Chemistry,
The University of British Columbia (Okanagan Campus),
3333 University Way, Kelowna, BC, Canada V1V 1V7
;
L.Bichler
;
School of Engineering,
The University of British Columbia (Okanagan Campus),
3333 University Way, Kelowna, BC, Canada V1V 1V7
;
;
B.Patrick
;
;
Department of Chemistry, University of British Columbia,
2036 Main Mall, Vancouver, BC, Canada, V6T 1Z1
;

data_aa006
_database_code_depnum_ccdc_archive 'CCDC 819007'
#TrackingRef 'web_deposit_cif_file_0_PatrickShipman_1301164108.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H16 F6 Fe N P'
_chemical_formula_weight         399.10

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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 nma'

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

_cell_length_a                   12.5700(4)
_cell_length_b                   8.7661(3)
_cell_length_c                   13.9672(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     1539.04(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    90.0(1)
_cell_measurement_reflns_used    4890
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      29.47

_exptl_crystal_description       needle
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.722
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             808
_exptl_absorpt_coefficient_mu    1.143
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      90.0(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 DUO 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            24110
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0138
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.18
_diffrn_reflns_theta_max         30.04
_reflns_number_total             2390
_reflns_number_gt                1906
_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^)+(0.0908P)^2^+3.8299P] 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         2390
_refine_ls_number_parameters     128
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1868
_refine_ls_wR_factor_gt          0.1733
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.053
_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 0.7398(2) 0.1698(4) 0.7617(2) 0.0377(7) Uani 0.50 1 d PD . 1
C2 C 0.6942(3) 0.0908(5) 0.6838(2) 0.0398(7) Uani 1 1 d . . .
H2 H 0.6966 -0.0175 0.6825 0.048 Uiso 1 1 calc R . 1
C3 C 0.6457(3) 0.1695(5) 0.6084(2) 0.0410(8) Uani 1 1 d . . .
H3 H 0.6129 0.1150 0.5575 0.049 Uiso 1 1 calc R . .
C4 C 0.8548(5) 0.1924(8) 0.9087(5) 0.0347(12) Uani 0.50 1 d PD . .
H4A H 0.8903 0.2790 0.8763 0.042 Uiso 0.50 1 calc PR A 1
H4B H 0.9108 0.1217 0.9313 0.042 Uiso 0.50 1 calc PR A 1
C5 C 0.7956(4) 0.2500 0.9916(4) 0.0448(12) Uani 0.50 2 d SP B 1
H5 H 0.8375 0.2932 1.0412 0.054 Uiso 0.25 1 calc PR B 1
C6 C 0.6931(4) 0.2500 1.0064(3) 0.0412(11) Uani 0.50 2 d SP B 1
H6A H 0.6464 0.2085 0.9596 0.049 Uiso 0.25 1 calc PR B 1
H6B H 0.6651 0.2915 1.0640 0.049 Uiso 0.25 1 calc PR B 1
C7 C 0.8751(3) 0.1707(5) 0.5052(3) 0.0486(9) Uani 1 1 d . . .
H7 H 0.8448 0.1075 0.4571 0.058 Uiso 1 1 calc R . .
C8 C 0.9273(3) 0.1193(6) 0.5881(3) 0.0573(12) Uani 1 1 d . . .
H8 H 0.9389 0.0159 0.6056 0.069 Uiso 1 1 calc R . .
C9 C 0.9600(4) 0.2500 0.6414(4) 0.067(2) Uani 1 2 d S . .
H9 H 0.9965 0.2500 0.7010 0.081 Uiso 1 2 calc SR . .
N1 N 0.7885(5) 0.1146(6) 0.8410(4) 0.0322(10) Uani 0.50 1 d PD . .
F1 F 0.8309(4) 0.7500 0.8560(4) 0.103(2) Uani 1 2 d S . .
F2 F 0.9269(4) 0.8786(6) 0.7455(3) 0.155(2) Uani 1 1 d . . .
F3 F 0.9789(4) 0.8702(5) 0.8970(3) 0.1185(16) Uani 1 1 d . . .
F4 F 1.0697(4) 0.7500 0.7845(3) 0.0841(14) Uani 1 2 d S . .
Fe1 Fe 0.79894(5) 0.2500 0.62614(4) 0.0330(2) Uani 1 2 d S . .
P1 P 0.94791(13) 0.7500 0.81869(9) 0.0457(4) Uani 1 2 d S . .
C1B C 0.7398(2) 0.1698(4) 0.7617(2) 0.0377(7) Uani 0.50 1 d P . 2
H1B H 0.7702 0.1152 0.8137 0.045 Uiso 0.50 1 calc PR . 2
C5B C 0.7956(4) 0.2500 0.9916(4) 0.0448(12) Uani 0.50 2 d SP B 2
H5B H 0.8375 0.2932 1.0412 0.054 Uiso 0.25 1 calc PR B 2
C6B C 0.6931(4) 0.2500 1.0064(3) 0.0412(11) Uani 0.50 2 d SP B 2
H6B1 H 0.6464 0.2085 0.9596 0.049 Uiso 0.25 1 calc PR B 2
H6B2 H 0.6651 0.2915 1.0640 0.049 Uiso 0.25 1 calc PR B 2
H1N H 0.802(3) 0.031(2) 0.841(2) 0.03(2) Uiso 0.50 1 d PD C 1

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 0.0264(13) 0.0552(19) 0.0316(14) 0.0096(14) 0.0060(11) -0.0012(13)
C2 0.0358(15) 0.0469(18) 0.0368(15) 0.0018(14) 0.0131(12) -0.0032(14)
C3 0.0285(14) 0.064(2) 0.0307(14) -0.0047(15) 0.0040(11) -0.0083(15)
C4 0.027(2) 0.040(3) 0.037(3) 0.000(2) -0.007(2) 0.006(2)
C5 0.042(3) 0.061(3) 0.032(2) 0.000 -0.0149(19) 0.000
C6 0.043(3) 0.054(3) 0.027(2) 0.000 -0.0009(18) 0.000
C7 0.0370(16) 0.070(2) 0.0382(16) -0.0087(17) 0.0158(14) 0.0016(17)
C8 0.0366(18) 0.075(3) 0.060(2) 0.016(2) 0.0248(17) 0.0202(19)
C9 0.019(2) 0.148(7) 0.035(3) 0.000 0.0069(18) 0.000
N1 0.041(3) 0.026(2) 0.030(2) -0.0001(19) 0.006(2) 0.005(2)
F1 0.044(2) 0.190(6) 0.075(3) 0.000 -0.008(2) 0.000
F2 0.175(5) 0.184(4) 0.105(3) 0.094(3) 0.049(3) 0.110(4)
F3 0.123(3) 0.137(4) 0.095(2) -0.073(3) 0.027(2) -0.049(3)
F4 0.077(3) 0.121(4) 0.054(2) 0.000 0.004(2) 0.000
Fe1 0.0223(3) 0.0499(4) 0.0267(3) 0.000 0.0056(2) 0.000
P1 0.0608(9) 0.0475(7) 0.0287(6) 0.000 -0.0181(6) 0.000
C1B 0.0264(13) 0.0552(19) 0.0316(14) 0.0096(14) 0.0060(11) -0.0012(13)
C5B 0.042(3) 0.061(3) 0.032(2) 0.000 -0.0149(19) 0.000
C6B 0.043(3) 0.054(3) 0.027(2) 0.000 -0.0009(18) 0.000

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.355(6) . ?
C1 C1 1.405(7) 7_565 ?
C1 C2 1.412(5) . ?
C1 Fe1 2.152(3) . ?
C2 C3 1.400(5) . ?
C2 Fe1 2.080(3) . ?
C2 H2 0.9500 . ?
C3 C3 1.411(8) 7_565 ?
C3 Fe1 2.067(3) . ?
C3 H3 0.9500 . ?
C4 N1 1.433(8) . ?
C4 C5 1.465(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.305(7) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9500 . ?
C6 H6B 0.9500 . ?
C7 C7 1.391(9) 7_565 ?
C7 C8 1.406(6) . ?
C7 Fe1 2.063(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.427(6) . ?
C8 Fe1 2.049(4) . ?
C8 H8 0.9500 . ?
C9 C8 1.427(6) 7_565 ?
C9 Fe1 2.036(5) . ?
C9 H9 0.9500 . ?
N1 H1N 0.747(19) . ?
F1 P1 1.560(5) . ?
F2 P1 1.544(4) . ?
F3 P1 1.568(3) . ?
F4 P1 1.603(5) . ?
Fe1 C8 2.049(4) 7_565 ?
Fe1 C7 2.063(3) 7_565 ?
Fe1 C3 2.067(3) 7_565 ?
Fe1 C2 2.080(3) 7_565 ?
Fe1 C1B 2.152(3) 7_565 ?
Fe1 C1 2.152(3) 7_565 ?
P1 F2 1.544(4) 7_575 ?
P1 F3 1.568(3) 7_575 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C1 110.9(3) . 7_565 ?
N1 C1 C2 129.7(4) . . ?
C1 C1 C2 119.4(2) 7_565 . ?
N1 C1 Fe1 132.9(3) . . ?
C1 C1 Fe1 70.94(10) 7_565 . ?
C2 C1 Fe1 67.79(18) . . ?
C3 C2 C1 121.0(3) . . ?
C3 C2 Fe1 69.8(2) . . ?
C1 C2 Fe1 73.29(19) . . ?
C3 C2 H2 119.5 . . ?
C1 C2 H2 119.5 . . ?
Fe1 C2 H2 130.1 . . ?
C2 C3 C3 119.5(2) . 7_565 ?
C2 C3 Fe1 70.80(19) . . ?
C3 C3 Fe1 70.05(11) 7_565 . ?
C2 C3 H3 120.2 . . ?
C3 C3 H3 120.2 7_565 . ?
Fe1 C3 H3 131.7 . . ?
N1 C4 C5 112.9(5) . . ?
N1 C4 H4A 109.0 . . ?
C5 C4 H4A 109.0 . . ?
N1 C4 H4B 109.0 . . ?
C5 C4 H4B 109.0 . . ?
H4A C4 H4B 107.8 . . ?
C6 C5 C4 128.8(4) . . ?
C6 C5 H5 115.6 . . ?
C4 C5 H5 115.6 . . ?
C5 C6 H6A 120.0 . . ?
C5 C6 H6B 120.0 . . ?
H6A C6 H6B 120.0 . . ?
C7 C7 C8 108.7(3) 7_565 . ?
C7 C7 Fe1 70.30(12) 7_565 . ?
C8 C7 Fe1 69.5(2) . . ?
C7 C7 H7 125.7 7_565 . ?
C8 C7 H7 125.7 . . ?
Fe1 C7 H7 126.1 . . ?
C7 C8 C9 107.9(4) . . ?
C7 C8 Fe1 70.5(2) . . ?
C9 C8 Fe1 69.0(3) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe1 C8 H8 126.0 . . ?
C8 C9 C8 106.8(5) . 7_565 ?
C8 C9 Fe1 70.1(2) . . ?
C8 C9 Fe1 70.1(2) 7_565 . ?
C8 C9 H9 126.6 . . ?
C8 C9 H9 126.6 7_565 . ?
Fe1 C9 H9 124.9 . . ?
C1 N1 C4 129.2(5) . . ?
C1 N1 H1N 116.9(12) . . ?
C4 N1 H1N 109.4(11) . . ?
C9 Fe1 C8 40.88(16) . . ?
C9 Fe1 C8 40.88(16) . 7_565 ?
C8 Fe1 C8 68.0(3) . 7_565 ?
C9 Fe1 C7 67.94(18) . . ?
C8 Fe1 C7 39.98(17) . . ?
C8 Fe1 C7 67.09(17) 7_565 . ?
C9 Fe1 C7 67.94(18) . 7_565 ?
C8 Fe1 C7 67.09(17) . 7_565 ?
C8 Fe1 C7 39.98(17) 7_565 7_565 ?
C7 Fe1 C7 39.4(2) . 7_565 ?
C9 Fe1 C3 160.00(11) . . ?
C8 Fe1 C3 120.81(19) . . ?
C8 Fe1 C3 153.36(18) 7_565 . ?
C7 Fe1 C3 102.66(15) . . ?
C7 Fe1 C3 116.69(15) 7_565 . ?
C9 Fe1 C3 160.00(11) . 7_565 ?
C8 Fe1 C3 153.36(18) . 7_565 ?
C8 Fe1 C3 120.81(19) 7_565 7_565 ?
C7 Fe1 C3 116.69(15) . 7_565 ?
C7 Fe1 C3 102.66(15) 7_565 7_565 ?
C3 Fe1 C3 39.9(2) . 7_565 ?
C9 Fe1 C2 126.06(14) . . ?
C8 Fe1 C2 102.92(17) . . ?
C8 Fe1 C2 166.80(18) 7_565 . ?
C7 Fe1 C2 112.62(16) . . ?
C7 Fe1 C2 146.80(16) 7_565 . ?
C3 Fe1 C2 39.45(14) . . ?
C3 Fe1 C2 71.67(15) 7_565 . ?
C9 Fe1 C2 126.06(14) . 7_565 ?
C8 Fe1 C2 166.80(18) . 7_565 ?
C8 Fe1 C2 102.92(17) 7_565 7_565 ?
C7 Fe1 C2 146.80(16) . 7_565 ?
C7 Fe1 C2 112.62(16) 7_565 7_565 ?
C3 Fe1 C2 71.67(15) . 7_565 ?
C3 Fe1 C2 39.45(14) 7_565 7_565 ?
C2 Fe1 C2 84.2(2) . 7_565 ?
C9 Fe1 C1B 104.54(17) . 7_565 ?
C8 Fe1 C1B 133.04(16) . 7_565 ?
C8 Fe1 C1B 108.50(15) 7_565 7_565 ?
C7 Fe1 C1B 172.32(14) . 7_565 ?
C7 Fe1 C1B 140.44(16) 7_565 7_565 ?
C3 Fe1 C1B 83.99(13) . 7_565 ?
C3 Fe1 C1B 70.88(13) 7_565 7_565 ?
C2 Fe1 C1B 70.12(14) . 7_565 ?
C2 Fe1 C1B 38.92(13) 7_565 7_565 ?
C9 Fe1 C1 104.54(17) . 7_565 ?
C8 Fe1 C1 133.04(16) . 7_565 ?
C8 Fe1 C1 108.50(15) 7_565 7_565 ?
C7 Fe1 C1 172.32(14) . 7_565 ?
C7 Fe1 C1 140.44(16) 7_565 7_565 ?
C3 Fe1 C1 83.99(13) . 7_565 ?
C3 Fe1 C1 70.88(13) 7_565 7_565 ?
C2 Fe1 C1 70.12(14) . 7_565 ?
C2 Fe1 C1 38.92(13) 7_565 7_565 ?
C1B Fe1 C1 0.00(17) 7_565 7_565 ?
F2 P1 F2 93.8(5) 7_575 . ?
F2 P1 F1 93.4(2) 7_575 . ?
F2 P1 F1 93.4(2) . . ?
F2 P1 F3 174.1(3) 7_575 . ?
F2 P1 F3 90.8(3) . . ?
F1 P1 F3 90.1(2) . . ?
F2 P1 F3 90.8(3) 7_575 7_575 ?
F2 P1 F3 174.1(3) . 7_575 ?
F1 P1 F3 90.1(2) . 7_575 ?
F3 P1 F3 84.4(4) . 7_575 ?
F2 P1 F4 88.1(2) 7_575 . ?
F2 P1 F4 88.1(2) . . ?
F1 P1 F4 177.8(3) . . ?
F3 P1 F4 88.3(2) . . ?
F3 P1 F4 88.3(2) 7_575 . ?

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
N1 C1 C2 C3 179.0(4) . . . . ?
C1 C1 C2 C3 -2.4(3) 7_565 . . . ?
Fe1 C1 C2 C3 -53.0(3) . . . . ?
N1 C1 C2 Fe1 -128.0(4) . . . . ?
C1 C1 C2 Fe1 50.61(13) 7_565 . . . ?
C1 C2 C3 C3 2.4(3) . . . 7_565 ?
Fe1 C2 C3 C3 -52.22(12) . . . 7_565 ?
C1 C2 C3 Fe1 54.6(3) . . . . ?
N1 C4 C5 C6 -6.1(7) . . . . ?
C7 C7 C8 C9 0.4(3) 7_565 . . . ?
Fe1 C7 C8 C9 -59.2(3) . . . . ?
C7 C7 C8 Fe1 59.58(12) 7_565 . . . ?
C7 C8 C9 C8 -0.7(5) . . . 7_565 ?
Fe1 C8 C9 C8 -60.8(3) . . . 7_565 ?
C7 C8 C9 Fe1 60.1(2) . . . . ?
C1 C1 N1 C4 -14.2(7) 7_565 . . . ?
C2 C1 N1 C4 164.5(5) . . . . ?
Fe1 C1 N1 C4 68.8(7) . . . . ?
C5 C4 N1 C1 93.8(7) . . . . ?
C8 C9 Fe1 C8 117.3(5) 7_565 . . . ?
C8 C9 Fe1 C8 -117.3(5) . . . 7_565 ?
C8 C9 Fe1 C7 -37.3(3) . . . . ?
C8 C9 Fe1 C7 80.0(3) 7_565 . . . ?
C8 C9 Fe1 C7 -80.0(3) . . . 7_565 ?
C8 C9 Fe1 C7 37.3(3) 7_565 . . 7_565 ?
C8 C9 Fe1 C3 27.7(7) . . . . ?
C8 C9 Fe1 C3 145.0(4) 7_565 . . . ?
C8 C9 Fe1 C3 -145.0(4) . . . 7_565 ?
C8 C9 Fe1 C3 -27.7(7) 7_565 . . 7_565 ?
C8 C9 Fe1 C2 65.3(3) . . . . ?
C8 C9 Fe1 C2 -177.4(2) 7_565 . . . ?
C8 C9 Fe1 C2 177.4(2) . . . 7_565 ?
C8 C9 Fe1 C2 -65.3(3) 7_565 . . 7_565 ?
C8 C9 Fe1 C1B 141.0(3) . . . 7_565 ?
C8 C9 Fe1 C1B -101.6(3) 7_565 . . 7_565 ?
C8 C9 Fe1 C1 141.0(3) . . . 7_565 ?
C8 C9 Fe1 C1 -101.6(3) 7_565 . . 7_565 ?
C7 C8 Fe1 C9 -119.0(4) . . . . ?
C7 C8 Fe1 C8 -80.1(3) . . . 7_565 ?
C9 C8 Fe1 C8 38.8(3) . . . 7_565 ?
C9 C8 Fe1 C7 119.0(4) . . . . ?
C7 C8 Fe1 C7 -36.7(3) . . . 7_565 ?
C9 C8 Fe1 C7 82.3(3) . . . 7_565 ?
C7 C8 Fe1 C3 71.7(3) . . . . ?
C9 C8 Fe1 C3 -169.3(2) . . . . ?
C7 C8 Fe1 C3 35.1(5) . . . 7_565 ?
C9 C8 Fe1 C3 154.1(3) . . . 7_565 ?
C7 C8 Fe1 C2 109.9(3) . . . . ?
C9 C8 Fe1 C2 -131.1(3) . . . . ?
C7 C8 Fe1 C2 -128.2(6) . . . 7_565 ?
C9 C8 Fe1 C2 -9.3(8) . . . 7_565 ?
C7 C8 Fe1 C1B -175.3(2) . . . 7_565 ?
C9 C8 Fe1 C1B -56.4(3) . . . 7_565 ?
C7 C8 Fe1 C1 -175.3(2) . . . 7_565 ?
C9 C8 Fe1 C1 -56.4(3) . . . 7_565 ?
C7 C7 Fe1 C9 -81.66(9) 7_565 . . . ?
C8 C7 Fe1 C9 38.2(3) . . . . ?
C7 C7 Fe1 C8 -119.8(3) 7_565 . . . ?
C7 C7 Fe1 C8 -37.25(18) 7_565 . . 7_565 ?
C8 C7 Fe1 C8 82.6(4) . . . 7_565 ?
C8 C7 Fe1 C7 119.8(3) . . . 7_565 ?
C7 C7 Fe1 C3 116.87(13) 7_565 . . . ?
C8 C7 Fe1 C3 -123.3(3) . . . . ?
C7 C7 Fe1 C3 76.96(14) 7_565 . . 7_565 ?
C8 C7 Fe1 C3 -163.2(3) . . . 7_565 ?
C7 C7 Fe1 C2 157.07(14) 7_565 . . . ?
C8 C7 Fe1 C2 -83.1(3) . . . . ?
C7 C7 Fe1 C2 41.1(2) 7_565 . . 7_565 ?
C8 C7 Fe1 C2 160.9(3) . . . 7_565 ?
C7 C7 Fe1 C1B -93.5(11) 7_565 . . 7_565 ?
C8 C7 Fe1 C1B 26.4(13) . . . 7_565 ?
C7 C7 Fe1 C1 -93.5(11) 7_565 . . 7_565 ?
C8 C7 Fe1 C1 26.4(13) . . . 7_565 ?
C2 C3 Fe1 C9 50.9(6) . . . . ?
C3 C3 Fe1 C9 -176.1(5) 7_565 . . . ?
C2 C3 Fe1 C8 71.6(3) . . . . ?
C3 C3 Fe1 C8 -155.39(17) 7_565 . . . ?
C2 C3 Fe1 C8 174.1(3) . . . 7_565 ?
C3 C3 Fe1 C8 -52.9(3) 7_565 . . 7_565 ?
C2 C3 Fe1 C7 110.3(2) . . . . ?
C3 C3 Fe1 C7 -116.69(14) 7_565 . . . ?
C2 C3 Fe1 C7 149.7(2) . . . 7_565 ?
C3 C3 Fe1 C7 -77.36(15) 7_565 . . 7_565 ?
C2 C3 Fe1 C3 -132.98(19) . . . 7_565 ?
C3 C3 Fe1 C2 132.98(19) 7_565 . . . ?
C2 C3 Fe1 C2 -103.7(3) . . . 7_565 ?
C3 C3 Fe1 C2 29.32(12) 7_565 . . 7_565 ?
C2 C3 Fe1 C1B -65.8(2) . . . 7_565 ?
C3 C3 Fe1 C1B 67.20(11) 7_565 . . 7_565 ?
C2 C3 Fe1 C1 -65.8(2) . . . 7_565 ?
C3 C3 Fe1 C1 67.20(11) 7_565 . . 7_565 ?
C3 C2 Fe1 C9 -160.8(2) . . . . ?
C1 C2 Fe1 C9 66.0(3) . . . . ?
C3 C2 Fe1 C8 -123.3(2) . . . . ?
C1 C2 Fe1 C8 103.5(2) . . . . ?
C3 C2 Fe1 C8 -168.3(6) . . . 7_565 ?
C1 C2 Fe1 C8 58.5(7) . . . 7_565 ?
C3 C2 Fe1 C7 -82.4(2) . . . . ?
C1 C2 Fe1 C7 144.4(2) . . . . ?
C3 C2 Fe1 C7 -55.5(4) . . . 7_565 ?
C1 C2 Fe1 C7 171.3(3) . . . 7_565 ?
C1 C2 Fe1 C3 -133.2(3) . . . . ?
C3 C2 Fe1 C3 29.6(2) . . . 7_565 ?
C1 C2 Fe1 C3 -103.6(2) . . . 7_565 ?
C3 C2 Fe1 C2 68.0(2) . . . 7_565 ?
C1 C2 Fe1 C2 -65.2(2) . . . 7_565 ?
C3 C2 Fe1 C1B 105.3(2) . . . 7_565 ?
C1 C2 Fe1 C1B -27.88(19) . . . 7_565 ?
C3 C2 Fe1 C1 105.3(2) . . . 7_565 ?
C1 C2 Fe1 C1 -27.88(19) . . . 7_565 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.056
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.108