# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is © The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2001
# CCDC Number: 440/239

data_str54m #(2-BF4)
  
_publ_requested_journal             'New Journal of Chemistry' 
_publ_contact_author
;      Dr. Eduardo Peris

 Departament de Quimica Inorganica i Organica, Universitat Jaume I Campus
de Riu Sec,      Box 224, Castell, Spain
;
_publ_contact_lette
;Please consider this CIF submission for
publication in 'New Journal of Chemistry'
;
_publ_requested_coeditor_name     ?
_publ_contact_author_phone      '+34 964 728243'
_publ_contact_author_fax        '+34 964 728214'
_publ_contact_author_email      eperis@qio.uji.es
loop_
_publ_author_name
_publ_author_address
'Peris E.' 
;
Departament de Quimica Inorganica i
Organica, Universitat Jaume I Campus de Riu Sec,      Box 224, Castell,
Spain
;

_publ_section_title
;`Synthesis, characterization and second order nonlinear
optical behaviour of new ferrocenyl-terminated phenylethenyl oligomers with
a pendant nitro group
;
_publ_section_abstract
; .
;
_publ_section_experimental
;
;
_publ_section_references
;.
;
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          Fc-=-Ph-NO2
_chemical_formula_sum
 'C18 H15 Fe N O2'
_chemical_formula_weight          333.16

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'
 'O'  'O'   0.0106   0.0060
 '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    P2(1)/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                    18.0285(13)
_cell_length_b                    10.6208(7)
_cell_length_c                    7.7084(5)
_cell_angle_alpha                 90.00
_cell_angle_beta                  98.223(2)
_cell_angle_gamma                 90.00
_cell_volume                      1460.81(17)
_cell_formula_units_Z             4
_cell_measurement_temperature     293(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?

_exptl_crystal_description        ?
_exptl_crystal_colour             'dark red'
_exptl_crystal_size_max           0.23
_exptl_crystal_size_mid           0.21
_exptl_crystal_size_min           0.03
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.515
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              688
_exptl_absorpt_coefficient_mu     1.038
_exptl_absorpt_correction_type    'Bruker SADABS'
_exptl_absorpt_correction_T_min   0.812292
_exptl_absorpt_correction_T_max   0.970313
_exptl_absorpt_process_details    ?

_exptl_special_details
;
 ?
;

_diffrn_ambient_temperature       293(2)
_diffrn_radiation_wavelength      0.71073
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source          'fine-focus sealed tube'
_diffrn_radiation_monochromator   graphite
_diffrn_measurement_device_type   ?
_diffrn_measurement_method        ?
_diffrn_detector_area_resol_mean  ?
_diffrn_standards_number          ?
_diffrn_standards_interval_count  ?
_diffrn_standards_interval_time   ?
_diffrn_standards_decay_%         ?
_diffrn_reflns_number             9051
_diffrn_reflns_av_R_equivalents   0.0364
_diffrn_reflns_av_sigmaI/netI     0.0441
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        13
_diffrn_reflns_limit_k_min        -13
_diffrn_reflns_limit_k_max        12
_diffrn_reflns_limit_l_min        -9
_diffrn_reflns_limit_l_max        9
_diffrn_reflns_theta_min          1.14
_diffrn_reflns_theta_max          26.37 
_reflns_number_total              2990
_reflns_number_gt                 1982
_reflns_threshold_expression      >2sigma(I)

_computing_data_collection         'Bruker SMART'
_computing_cell_refinement        'Bruker SMART'
_computing_data_reduction         'Bruker SHELXTL'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Bruker SHELXTL'
_computing_publication_material   'Bruker SHELXTL'

_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^)+(0.0412P)^2^+0.1211P] 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          2990
_refine_ls_number_parameters      199
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.0591
_refine_ls_R_factor_gt            0.0306
_refine_ls_wR_factor_ref          0.0833
_refine_ls_wR_factor_gt           0.0679
_refine_ls_goodness_of_fit_ref    0.946
_refine_ls_restrained_S_all       0.946
_refine_ls_shift/su_max           0.031
_refine_ls_shift/su_mean          0.002

loop_
 _atom_site_label
 _atom_site_type_symbol
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_U_iso_or_equiv
 _atom_site_adp_type
 _atom_site_occupancy
 _atom_site_symmetry_multiplicity
 _atom_site_calc_flag
 _atom_site_refinement_flags
 _atom_site_disorder_assembly
 _atom_site_disorder_group
Fe1 Fe 0.14020(2) 0.00721(3) 0.22512(4) 0.03642(12) Uani 1 1 d . . .
N1 N 0.59272(13) -0.1529(2) 0.9560(3) 0.0472(5) Uani 1 1 d . . .
O1 O 0.64465(12) -0.0965(2) 0.9059(3) 0.0712(6) Uani 1 1 d . . .
C1 C 0.18328(19) -0.0230(3) -0.0023(3) 0.0594(8) Uani 1 1 d . . .
H1 H 0.2104 0.0347 -0.0587 0.071 Uiso 1 1 calc R . .
O2 O 0.60142(12) -0.23045(18) 1.0754(3) 0.0610(5) Uani 1 1 d . . .
C2 C 0.21308(17) -0.1089(3) 0.1239(4) 0.0568(7) Uani 1 1 d . . .
H2 H 0.2637 -0.1188 0.1664 0.068 Uiso 1 1 calc R . .
C3 C 0.1537(2) -0.1787(3) 0.1772(4) 0.0689(10) Uani 1 1 d . . .
H3 H 0.1578 -0.2424 0.2609 0.083 Uiso 1 1 calc R . .
C4 C 0.08693(19) -0.1334(3) 0.0791(5) 0.0745(10) Uani 1 1 d . . .
H4 H 0.0387 -0.1622 0.0863 0.089 Uiso 1 1 calc R . .
C5 C 0.1059(2) -0.0379(3) -0.0303(4) 0.0706(10) Uani 1 1 d . . .
H5 H 0.0725 0.0081 -0.1089 0.085 Uiso 1 1 calc R . .
C6 C 0.17882(17) 0.1780(2) 0.3195(3) 0.0496(7) Uani 1 1 d . . .
H6 H 0.2125 0.2293 0.2716 0.060 Uiso 1 1 calc R . .
C7 C 0.10029(18) 0.1810(2) 0.2768(3) 0.0545(8) Uani 1 1 d . . .
H7 H 0.0731 0.2349 0.1964 0.065 Uiso 1 1 calc R . .
C8 C 0.06982(16) 0.0882(3) 0.3767(3) 0.0522(7) Uani 1 1 d . . .
H8 H 0.0192 0.0704 0.3738 0.063 Uiso 1 1 calc R . .
C9 C 0.12987(15) 0.0269(2) 0.4825(3) 0.0458(6) Uani 1 1 d . . .
H9 H 0.1254 -0.0386 0.5604 0.055 Uiso 1 1 calc R . .
C10 C 0.19806(15) 0.0823(2) 0.4493(3) 0.0431(6) Uani 1 1 d . . .
C11 C 0.27426(15) 0.0486(2) 0.5206(3) 0.0448(6) Uani 1 1 d . . .
H11 H 0.3123 0.0925 0.4773 0.054 Uiso 1 1 calc R . .
C12 C 0.29557(15) -0.0389(2) 0.6419(3) 0.0424(6) Uani 1 1 d . . .
H12 H 0.2577 -0.0851 0.6823 0.051 Uiso 1 1 calc R . .
C13 C 0.37205(14) -0.0689(2) 0.7170(3) 0.0377(6) Uani 1 1 d . . .
C14 C 0.38655(15) -0.1648(2) 0.8422(3) 0.0447(6) Uani 1 1 d . . .
H14 H 0.3466 -0.2108 0.8735 0.054 Uiso 1 1 calc R . .
C15 C 0.43409(15) -0.0031(2) 0.6734(3) 0.0420(6) Uani 1 1 d . . .
H15 H 0.4264 0.0612 0.5909 0.050 Uiso 1 1 calc R . .
C16 C 0.45770(15) -0.1930(2) 0.9198(3) 0.0433(6) Uani 1 1 d . . .
H16 H 0.4659 -0.2563 1.0038 0.052 Uiso 1 1 calc R . .
C17 C 0.50558(15) -0.0305(2) 0.7486(3) 0.0422(6) Uani 1 1 d . . .
H17 H 0.5460 0.0143 0.7175 0.051 Uiso 1 1 calc R . .
C18 C 0.51697(14) -0.1261(2) 0.8718(3) 0.0390(6) Uani 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
Fe1 0.0383(2) 0.03606(19) 0.03488(18) -0.00139(15) 0.00527(14) 0.00168(17)
N1 0.0480(15) 0.0464(13) 0.0466(13) -0.0134(10) 0.0051(12) 0.0023(11)
O1 0.0470(13) 0.0860(16) 0.0795(14) 0.0032(12) 0.0049(11) -0.0089(12)
C1 0.072(2) 0.0642(19) 0.0459(15) -0.0074(13) 0.0202(16) -0.0013(17)
O2 0.0650(14) 0.0531(11) 0.0616(12) 0.0033(10) -0.0019(11) 0.0136(10)
C2 0.0492(17) 0.0620(18) 0.0585(17) -0.0129(14) 0.0056(15) 0.0148(15)
C3 0.110(3) 0.0356(15) 0.065(2) -0.0053(13) 0.027(2) 0.0066(18)
C4 0.053(2) 0.076(2) 0.099(3) -0.049(2) 0.022(2) -0.0224(18)
C5 0.081(3) 0.080(2) 0.0455(16) -0.0225(16) -0.0089(17) 0.022(2)
C6 0.064(2) 0.0354(13) 0.0480(15) -0.0020(11) 0.0024(14) -0.0058(13)
C7 0.069(2) 0.0448(15) 0.0478(15) -0.0035(12) 0.0008(15) 0.0195(15)
C8 0.0467(17) 0.0664(18) 0.0439(14) -0.0093(13) 0.0082(13) 0.0088(15)
C9 0.0500(16) 0.0549(16) 0.0337(12) 0.0009(11) 0.0102(12) 0.0036(13)
C10 0.0525(17) 0.0408(13) 0.0352(12) -0.0036(11) 0.0032(12) -0.0028(13)
C11 0.0458(16) 0.0485(14) 0.0398(13) -0.0025(11) 0.0046(12) -0.0100(13)
C12 0.0451(15) 0.0458(14) 0.0374(13) -0.0010(10) 0.0099(12) -0.0066(12)
C13 0.0456(15) 0.0373(13) 0.0310(11) -0.0053(10) 0.0087(11) -0.0013(12)
C14 0.0483(17) 0.0435(14) 0.0443(14) 0.0015(11) 0.0130(13) -0.0075(13)
C15 0.0530(16) 0.0382(13) 0.0355(12) 0.0036(11) 0.0089(11) -0.0021(13)
C16 0.0500(18) 0.0388(13) 0.0412(13) 0.0044(10) 0.0074(13) 0.0004(12)
C17 0.0460(16) 0.0416(13) 0.0411(13) -0.0027(10) 0.0139(12) -0.0081(11)
C18 0.0443(16) 0.0379(12) 0.0346(12) -0.0081(10) 0.0055(12) 0.0002(12)

_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 C4 2.027(3) . ?
Fe1 C9 2.030(2) . ?
Fe1 C3 2.030(3) . ?
Fe1 C8 2.035(3) . ?
Fe1 C5 2.035(3) . ?
Fe1 C2 2.037(3) . ?
Fe1 C6 2.039(2) . ?
Fe1 C7 2.041(2) . ?
Fe1 C1 2.042(3) . ?
Fe1 C10 2.048(2) . ?
N1 O1 1.220(3) . ?
N1 O2 1.229(3) . ?
N1 C18 1.454(3) . ?
C1 C2 1.385(4) . ?
C1 C5 1.389(4) . ?
C2 C3 1.410(4) . ?
C3 C4 1.412(4) . ?
C4 C5 1.393(4) . ?
C6 C7 1.407(4) . ?
C6 C10 1.433(3) . ?
C7 C8 1.410(4) . ?
C8 C9 1.417(4) . ?
C9 C10 1.419(4) . ?
C10 C11 1.450(4) . ?
C11 C12 1.334(3) . ?
C12 C13 1.453(3) . ?
C13 C15 1.400(3) . ?
C13 C14 1.402(3) . ?
C14 C16 1.369(3) . ?
C15 C17 1.367(4) . ?
C16 C18 1.377(3) . ?
C17 C18 1.385(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
C4 Fe1 C9 121.06(13) . . ?
C4 Fe1 C3 40.73(13) . . ?
C9 Fe1 C3 107.94(11) . . ?
C4 Fe1 C8 110.21(12) . . ?
C9 Fe1 C8 40.82(10) . . ?
C3 Fe1 C8 128.08(13) . . ?
C4 Fe1 C5 40.11(13) . . ?
C9 Fe1 C5 155.85(14) . . ?
C3 Fe1 C5 67.82(13) . . ?
C8 Fe1 C5 121.84(13) . . ?
C4 Fe1 C2 67.77(13) . . ?
C9 Fe1 C2 126.23(11) . . ?
C3 Fe1 C2 40.58(12) . . ?
C8 Fe1 C2 164.88(11) . . ?
C5 Fe1 C2 67.04(12) . . ?
C4 Fe1 C6 164.50(14) . . ?
C9 Fe1 C6 68.55(10) . . ?
C3 Fe1 C6 152.41(13) . . ?
C8 Fe1 C6 68.18(12) . . ?
C5 Fe1 C6 126.56(13) . . ?
C2 Fe1 C6 117.97(12) . . ?
C4 Fe1 C7 128.48(13) . . ?
C9 Fe1 C7 68.41(11) . . ?
C3 Fe1 C7 165.96(14) . . ?
C8 Fe1 C7 40.47(11) . . ?
C5 Fe1 C7 109.59(12) . . ?
C2 Fe1 C7 152.50(13) . . ?
C6 Fe1 C7 40.36(11) . . ?
C4 Fe1 C1 67.40(13) . . ?
C9 Fe1 C1 162.69(12) . . ?
C3 Fe1 C1 67.69(12) . . ?
C8 Fe1 C1 154.78(12) . . ?
C5 Fe1 C1 39.84(13) . . ?
C2 Fe1 C1 39.69(11) . . ?
C6 Fe1 C1 107.08(11) . . ?
C7 Fe1 C1 119.86(12) . . ?
C4 Fe1 C10 154.01(14) . . ?
C9 Fe1 C10 40.73(10) . . ?
C3 Fe1 C10 118.19(12) . . ?
C8 Fe1 C10 68.59(11) . . ?
C5 Fe1 C10 162.88(14) . . ?
C2 Fe1 C10 106.28(11) . . ?
C6 Fe1 C10 41.06(9) . . ?
C7 Fe1 C10 68.56(11) . . ?
C1 Fe1 C10 125.12(12) . . ?
O1 N1 O2 123.0(2) . . ?
O1 N1 C18 118.5(2) . . ?
O2 N1 C18 118.5(2) . . ?
C2 C1 C5 108.3(3) . . ?
C2 C1 Fe1 69.95(15) . . ?
C5 C1 Fe1 69.80(17) . . ?
C1 C2 C3 108.5(3) . . ?
C1 C2 Fe1 70.36(16) . . ?
C3 C2 Fe1 69.47(16) . . ?
C2 C3 C4 106.8(3) . . ?
C2 C3 Fe1 69.95(15) . . ?
C4 C3 Fe1 69.53(17) . . ?
C5 C4 C3 107.9(3) . . ?
C5 C4 Fe1 70.23(17) . . ?
C3 C4 Fe1 69.75(16) . . ?
C1 C5 C4 108.5(3) . . ?
C1 C5 Fe1 70.36(16) . . ?
C4 C5 Fe1 69.66(16) . . ?
C7 C6 C10 108.3(2) . . ?
C7 C6 Fe1 69.88(15) . . ?
C10 C6 Fe1 69.81(14) . . ?
C6 C7 C8 108.3(2) . . ?
C6 C7 Fe1 69.76(14) . . ?
C8 C7 Fe1 69.53(15) . . ?
C7 C8 C9 108.1(3) . . ?
C7 C8 Fe1 69.99(15) . . ?
C9 C8 Fe1 69.40(14) . . ?
C8 C9 C10 108.4(2) . . ?
C8 C9 Fe1 69.78(14) . . ?
C10 C9 Fe1 70.34(14) . . ?
C9 C10 C6 106.9(2) . . ?
C9 C10 C11 128.9(2) . . ?
C6 C10 C11 124.2(3) . . ?
C9 C10 Fe1 68.94(14) . . ?
C6 C10 Fe1 69.13(13) . . ?
C11 C10 Fe1 124.35(18) . . ?
C12 C11 C10 126.9(3) . . ?
C11 C12 C13 126.4(2) . . ?
C15 C13 C14 116.8(2) . . ?
C15 C13 C12 122.7(2) . . ?
C14 C13 C12 120.5(2) . . ?
C16 C14 C13 122.0(2) . . ?
C17 C15 C13 121.9(2) . . ?
C14 C16 C18 119.0(2) . . ?
C15 C17 C18 119.0(2) . . ?
C16 C18 C17 121.2(2) . . ?
C16 C18 N1 119.6(2) . . ?
C17 C18 N1 119.2(2) . . ?

loop_
 _geom_torsion_atom_site_label_1
 _geom_torsion_atom_site_label_2
 _geom_torsion_atom_site_label_3
 _geom_torsion_atom_site_label_4
 _geom_torsion
 _geom_torsion_site_symmetry_1
 _geom_torsion_site_symmetry_2
 _geom_torsion_site_symmetry_3
 _geom_torsion_site_symmetry_4
 _geom_torsion_publ_flag
C4 Fe1 C1 C2 -82.0(2) . . . . ?
C9 Fe1 C1 C2 40.9(4) . . . . ?
C3 Fe1 C1 C2 -37.72(18) . . . . ?
C8 Fe1 C1 C2 -171.6(2) . . . . ?
C5 Fe1 C1 C2 -119.4(3) . . . . ?
C6 Fe1 C1 C2 113.45(18) . . . . ?
C7 Fe1 C1 C2 155.48(18) . . . . ?
C10 Fe1 C1 C2 71.9(2) . . . . ?
C4 Fe1 C1 C5 37.42(19) . . . . ?
C9 Fe1 C1 C5 160.3(3) . . . . ?
C3 Fe1 C1 C5 81.7(2) . . . . ?
C8 Fe1 C1 C5 -52.3(4) . . . . ?
C2 Fe1 C1 C5 119.4(3) . . . . ?
C6 Fe1 C1 C5 -127.2(2) . . . . ?
C7 Fe1 C1 C5 -85.1(2) . . . . ?
C10 Fe1 C1 C5 -168.74(18) . . . . ?
C5 C1 C2 C3 -0.3(3) . . . . ?
Fe1 C1 C2 C3 59.21(19) . . . . ?
C5 C1 C2 Fe1 -59.5(2) . . . . ?
C4 Fe1 C2 C1 80.9(2) . . . . ?
C9 Fe1 C2 C1 -166.03(17) . . . . ?
C3 Fe1 C2 C1 119.5(3) . . . . ?
C8 Fe1 C2 C1 166.2(4) . . . . ?
C5 Fe1 C2 C1 37.33(19) . . . . ?
C6 Fe1 C2 C1 -83.2(2) . . . . ?
C7 Fe1 C2 C1 -51.2(3) . . . . ?
C10 Fe1 C2 C1 -125.92(18) . . . . ?
C4 Fe1 C2 C3 -38.61(19) . . . . ?
C9 Fe1 C2 C3 74.4(2) . . . . ?
C8 Fe1 C2 C3 46.7(5) . . . . ?
C5 Fe1 C2 C3 -82.2(2) . . . . ?
C6 Fe1 C2 C3 157.30(17) . . . . ?
C7 Fe1 C2 C3 -170.7(2) . . . . ?
C1 Fe1 C2 C3 -119.5(3) . . . . ?
C10 Fe1 C2 C3 114.55(18) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
Fe1 C2 C3 C4 60.06(19) . . . . ?
C1 C2 C3 Fe1 -59.77(19) . . . . ?
C4 Fe1 C3 C2 117.7(3) . . . . ?
C9 Fe1 C3 C2 -125.23(17) . . . . ?
C8 Fe1 C3 C2 -166.04(15) . . . . ?
C5 Fe1 C3 C2 80.1(2) . . . . ?
C6 Fe1 C3 C2 -47.4(3) . . . . ?
C7 Fe1 C3 C2 162.2(4) . . . . ?
C1 Fe1 C3 C2 36.92(17) . . . . ?
C10 Fe1 C3 C2 -82.14(19) . . . . ?
C9 Fe1 C3 C4 117.1(2) . . . . ?
C8 Fe1 C3 C4 76.3(2) . . . . ?
C5 Fe1 C3 C4 -37.6(2) . . . . ?
C2 Fe1 C3 C4 -117.7(3) . . . . ?
C6 Fe1 C3 C4 -165.1(2) . . . . ?
C7 Fe1 C3 C4 44.5(5) . . . . ?
C1 Fe1 C3 C4 -80.8(2) . . . . ?
C10 Fe1 C3 C4 160.16(19) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
Fe1 C3 C4 C5 60.1(2) . . . . ?
C2 C3 C4 Fe1 -60.33(19) . . . . ?
C9 Fe1 C4 C5 159.79(19) . . . . ?
C3 Fe1 C4 C5 -118.7(3) . . . . ?
C8 Fe1 C4 C5 115.8(2) . . . . ?
C2 Fe1 C4 C5 -80.3(2) . . . . ?
C6 Fe1 C4 C5 34.7(5) . . . . ?
C7 Fe1 C4 C5 73.8(2) . . . . ?
C1 Fe1 C4 C5 -37.18(19) . . . . ?
C10 Fe1 C4 C5 -161.8(2) . . . . ?
C9 Fe1 C4 C3 -81.5(2) . . . . ?
C8 Fe1 C4 C3 -125.43(19) . . . . ?
C5 Fe1 C4 C3 118.7(3) . . . . ?
C2 Fe1 C4 C3 38.48(18) . . . . ?
C6 Fe1 C4 C3 153.5(4) . . . . ?
C7 Fe1 C4 C3 -167.46(18) . . . . ?
C1 Fe1 C4 C3 81.6(2) . . . . ?
C10 Fe1 C4 C3 -43.1(4) . . . . ?
C2 C1 C5 C4 0.1(3) . . . . ?
Fe1 C1 C5 C4 -59.4(2) . . . . ?
C2 C1 C5 Fe1 59.57(19) . . . . ?
C3 C4 C5 C1 0.0(3) . . . . ?
Fe1 C4 C5 C1 59.9(2) . . . . ?
C3 C4 C5 Fe1 -59.8(2) . . . . ?
C4 Fe1 C5 C1 -119.5(3) . . . . ?
C9 Fe1 C5 C1 -165.8(2) . . . . ?
C3 Fe1 C5 C1 -81.3(2) . . . . ?
C8 Fe1 C5 C1 156.63(18) . . . . ?
C2 Fe1 C5 C1 -37.19(18) . . . . ?
C6 Fe1 C5 C1 71.5(2) . . . . ?
C7 Fe1 C5 C1 113.5(2) . . . . ?
C10 Fe1 C5 C1 32.9(5) . . . . ?
C9 Fe1 C5 C4 -46.3(4) . . . . ?
C3 Fe1 C5 C4 38.2(2) . . . . ?
C8 Fe1 C5 C4 -83.9(2) . . . . ?
C2 Fe1 C5 C4 82.3(2) . . . . ?
C6 Fe1 C5 C4 -169.08(19) . . . . ?
C7 Fe1 C5 C4 -127.1(2) . . . . ?
C1 Fe1 C5 C4 119.5(3) . . . . ?
C10 Fe1 C5 C4 152.3(4) . . . . ?
C4 Fe1 C6 C7 49.6(5) . . . . ?
C9 Fe1 C6 C7 -81.48(17) . . . . ?
C3 Fe1 C6 C7 -169.3(2) . . . . ?
C8 Fe1 C6 C7 -37.42(15) . . . . ?
C5 Fe1 C6 C7 76.8(2) . . . . ?
C2 Fe1 C6 C7 157.83(16) . . . . ?
C1 Fe1 C6 C7 116.27(17) . . . . ?
C10 Fe1 C6 C7 -119.4(2) . . . . ?
C4 Fe1 C6 C10 169.1(4) . . . . ?
C9 Fe1 C6 C10 37.95(16) . . . . ?
C3 Fe1 C6 C10 -49.9(3) . . . . ?
C8 Fe1 C6 C10 82.01(17) . . . . ?
C5 Fe1 C6 C10 -163.75(17) . . . . ?
C2 Fe1 C6 C10 -82.74(18) . . . . ?
C7 Fe1 C6 C10 119.4(2) . . . . ?
C1 Fe1 C6 C10 -124.30(17) . . . . ?
C10 C6 C7 C8 -0.4(3) . . . . ?
Fe1 C6 C7 C8 59.04(17) . . . . ?
C10 C6 C7 Fe1 -59.43(17) . . . . ?
C4 Fe1 C7 C6 -164.93(18) . . . . ?
C9 Fe1 C7 C6 81.85(17) . . . . ?
C3 Fe1 C7 C6 159.3(4) . . . . ?
C8 Fe1 C7 C6 119.6(2) . . . . ?
C5 Fe1 C7 C6 -123.89(19) . . . . ?
C2 Fe1 C7 C6 -46.2(3) . . . . ?
C1 Fe1 C7 C6 -81.24(19) . . . . ?
C10 Fe1 C7 C6 37.93(15) . . . . ?
C4 Fe1 C7 C8 75.4(2) . . . . ?
C9 Fe1 C7 C8 -37.80(15) . . . . ?
C3 Fe1 C7 C8 39.7(5) . . . . ?
C5 Fe1 C7 C8 116.46(19) . . . . ?
C2 Fe1 C7 C8 -165.9(2) . . . . ?
C6 Fe1 C7 C8 -119.6(2) . . . . ?
C1 Fe1 C7 C8 159.11(16) . . . . ?
C10 Fe1 C7 C8 -81.72(16) . . . . ?
C6 C7 C8 C9 0.0(3) . . . . ?
Fe1 C7 C8 C9 59.15(17) . . . . ?
C6 C7 C8 Fe1 -59.18(17) . . . . ?
C4 Fe1 C8 C7 -126.17(19) . . . . ?
C9 Fe1 C8 C7 119.3(2) . . . . ?
C3 Fe1 C8 C7 -168.65(18) . . . . ?
C5 Fe1 C8 C7 -83.1(2) . . . . ?
C2 Fe1 C8 C7 154.4(4) . . . . ?
C6 Fe1 C8 C7 37.32(15) . . . . ?
C1 Fe1 C8 C7 -46.5(3) . . . . ?
C10 Fe1 C8 C7 81.64(17) . . . . ?
C4 Fe1 C8 C9 114.51(19) . . . . ?
C3 Fe1 C8 C9 72.0(2) . . . . ?
C5 Fe1 C8 C9 157.56(18) . . . . ?
C2 Fe1 C8 C9 35.1(5) . . . . ?
C6 Fe1 C8 C9 -82.01(17) . . . . ?
C7 Fe1 C8 C9 -119.3(2) . . . . ?
C1 Fe1 C8 C9 -165.8(2) . . . . ?
C10 Fe1 C8 C9 -37.68(15) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
Fe1 C8 C9 C10 59.97(17) . . . . ?
C7 C8 C9 Fe1 -59.52(17) . . . . ?
C4 Fe1 C9 C8 -85.4(2) . . . . ?
C3 Fe1 C9 C8 -128.09(19) . . . . ?
C5 Fe1 C9 C8 -52.4(3) . . . . ?
C2 Fe1 C9 C8 -169.30(17) . . . . ?
C6 Fe1 C9 C8 81.02(18) . . . . ?
C7 Fe1 C9 C8 37.49(17) . . . . ?
C1 Fe1 C9 C8 159.5(3) . . . . ?
C10 Fe1 C9 C8 119.3(2) . . . . ?
C4 Fe1 C9 C10 155.34(17) . . . . ?
C3 Fe1 C9 C10 112.64(17) . . . . ?
C8 Fe1 C9 C10 -119.3(2) . . . . ?
C5 Fe1 C9 C10 -171.7(3) . . . . ?
C2 Fe1 C9 C10 71.43(19) . . . . ?
C6 Fe1 C9 C10 -38.25(15) . . . . ?
C7 Fe1 C9 C10 -81.78(17) . . . . ?
C1 Fe1 C9 C10 40.2(4) . . . . ?
C8 C9 C10 C6 -0.7(3) . . . . ?
Fe1 C9 C10 C6 58.94(16) . . . . ?
C8 C9 C10 C11 -177.4(2) . . . . ?
Fe1 C9 C10 C11 -117.8(3) . . . . ?
C8 C9 C10 Fe1 -59.62(17) . . . . ?
C7 C6 C10 C9 0.7(3) . . . . ?
Fe1 C6 C10 C9 -58.82(16) . . . . ?
C7 C6 C10 C11 177.6(2) . . . . ?
Fe1 C6 C10 C11 118.1(2) . . . . ?
C7 C6 C10 Fe1 59.48(17) . . . . ?
C4 Fe1 C10 C9 -54.7(3) . . . . ?
C3 Fe1 C10 C9 -85.02(19) . . . . ?
C8 Fe1 C10 C9 37.77(15) . . . . ?
C5 Fe1 C10 C9 168.4(4) . . . . ?
C2 Fe1 C10 C9 -127.19(16) . . . . ?
C6 Fe1 C10 C9 118.7(2) . . . . ?
C7 Fe1 C10 C9 81.39(17) . . . . ?
C1 Fe1 C10 C9 -166.42(15) . . . . ?
C4 Fe1 C10 C6 -173.4(2) . . . . ?
C9 Fe1 C10 C6 -118.7(2) . . . . ?
C3 Fe1 C10 C6 156.29(18) . . . . ?
C8 Fe1 C10 C6 -80.92(18) . . . . ?
C5 Fe1 C10 C6 49.8(5) . . . . ?
C2 Fe1 C10 C6 114.12(18) . . . . ?
C7 Fe1 C10 C6 -37.30(17) . . . . ?
C1 Fe1 C10 C6 74.9(2) . . . . ?
C4 Fe1 C10 C11 68.8(4) . . . . ?
C9 Fe1 C10 C11 123.4(3) . . . . ?
C3 Fe1 C10 C11 38.4(3) . . . . ?
C8 Fe1 C10 C11 161.2(2) . . . . ?
C5 Fe1 C10 C11 -68.1(5) . . . . ?
C2 Fe1 C10 C11 -3.8(2) . . . . ?
C6 Fe1 C10 C11 -117.9(3) . . . . ?
C7 Fe1 C10 C11 -155.2(2) . . . . ?
C1 Fe1 C10 C11 -43.0(3) . . . . ?
C9 C10 C11 C12 -4.2(4) . . . . ?
C6 C10 C11 C12 179.6(2) . . . . ?
Fe1 C10 C11 C12 -93.7(3) . . . . ?
C10 C11 C12 C13 -177.7(2) . . . . ?
C11 C12 C13 C15 2.7(4) . . . . ?
C11 C12 C13 C14 -179.0(2) . . . . ?
C15 C13 C14 C16 0.4(4) . . . . ?
C12 C13 C14 C16 -177.9(2) . . . . ?
C14 C13 C15 C17 0.1(3) . . . . ?
C12 C13 C15 C17 178.3(2) . . . . ?
C13 C14 C16 C18 -0.9(4) . . . . ?
C13 C15 C17 C18 -0.1(4) . . . . ?
C14 C16 C18 C17 0.8(3) . . . . ?
C14 C16 C18 N1 178.6(2) . . . . ?
C15 C17 C18 C16 -0.3(3) . . . . ?
C15 C17 C18 N1 -178.1(2) . . . . ?
O1 N1 C18 C16 176.7(2) . . . . ?
O2 N1 C18 C16 -3.8(3) . . . . ?
O1 N1 C18 C17 -5.5(3) . . . . ?
O2 N1 C18 C17 174.0(2) . . . . ?

_diffrn_measured_fraction_theta_max    1.000
_diffrn_reflns_theta_full              26.37
_diffrn_measured_fraction_theta_full   1.000
_refine_diff_density_max    0.236
_refine_diff_density_min   -0.294
_refine_diff_density_rms    0.047