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

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1469767'
_audit_update_record             
;
2016-03-21 deposited with the CCDC.
2016-04-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            hg01_48_LT
_chemical_formula_moiety         ?
_chemical_formula_sum            'C18 H14 Fe'
_chemical_formula_iupac          ?
_chemical_formula_weight         286.14

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.4447(4)
_cell_length_b                   19.4178(11)
_cell_length_c                   9.8391(6)
_cell_angle_alpha                90
_cell_angle_beta                 91.4960(10)
_cell_angle_gamma                90
_cell_volume                     2567.8(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    6218
_cell_measurement_theta_min      2.3227
_cell_measurement_theta_max      24.3400
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear dark orange'
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1184

_exptl_absorpt_coefficient_mu    1.155
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.81
_exptl_absorpt_correction_T_max  0.96

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            32723
_diffrn_reflns_av_R_equivalents  0.0521
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.37
_diffrn_reflns_theta_full        25.37
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             4683
_reflns_number_gt                3631
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0777
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_number_reflns         4683
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0371P)²+0.3877P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.301
_refine_diff_density_min         -0.243
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.24298(18) 0.07043(12) 0.7689(2) 0.0389(6) Uani d . 1 . .
H H1 0.2983 0.0609 0.828 0.047 Uiso calc R 1 . .
C C2 0.14998(19) 0.03623(12) 0.7676(3) 0.0413(6) Uani d . 1 . .
H H2 0.132 -0.0005 0.8258 0.05 Uiso calc R 1 . .
C C3 0.08859(19) 0.06597(13) 0.6649(3) 0.0408(6) Uani d . 1 . .
H H3 0.0221 0.0529 0.6422 0.049 Uiso calc R 1 . .
C C4 0.14339(19) 0.11845(13) 0.6022(2) 0.0393(6) Uani d . 1 . .
H H4 0.1204 0.147 0.5295 0.047 Uiso calc R 1 . .
C C5 0.23850(18) 0.12116(12) 0.6664(3) 0.0382(6) Uani d . 1 . .
H H5 0.2906 0.1519 0.6443 0.046 Uiso calc R 1 . .
C C6 0.15643(16) 0.18178(11) 0.9953(2) 0.0289(5) Uani d . 1 . .
C C7 0.06031(16) 0.15027(12) 0.9873(2) 0.0319(5) Uani d . 1 . .
C C8 0.00482(17) 0.18135(13) 0.8775(2) 0.0392(6) Uani d . 1 . .
H H8 -0.0609 0.1697 0.8481 0.047 Uiso calc R 1 . .
C C9 0.06580(18) 0.23272(12) 0.8207(2) 0.0389(6) Uani d . 1 . .
H H9 0.047 0.2625 0.7479 0.047 Uiso calc R 1 . .
C C10 0.15962(18) 0.23252(11) 0.8903(2) 0.0352(6) Uani d . 1 . .
H H10 0.2148 0.2611 0.8705 0.042 Uiso calc R 1 . .
C C11 0.03555(18) 0.09655(13) 1.0809(3) 0.0401(6) Uani d . 1 . .
H H11 -0.0273 0.0743 1.0738 0.048 Uiso calc R 1 . .
C C12 0.10212(18) 0.07802(12) 1.1786(3) 0.0407(6) Uani d . 1 . .
H H12 0.0843 0.0433 1.2416 0.049 Uiso calc R 1 . .
C C13 0.19957(17) 0.10879(12) 1.1914(2) 0.0341(6) Uani d . 1 . .
C C14 0.22805(16) 0.16091(12) 1.0998(2) 0.0310(5) Uani d . 1 . .
C C15 0.32190(17) 0.19089(13) 1.1149(3) 0.0416(6) Uani d . 1 . .
H H15 0.3412 0.2261 1.0541 0.05 Uiso calc R 1 . .
C C16 0.3869(2) 0.16989(16) 1.2174(3) 0.0534(8) Uani d . 1 . .
H H16 0.4509 0.1905 1.2262 0.064 Uiso calc R 1 . .
C C17 0.3596(2) 0.11907(17) 1.3073(3) 0.0588(9) Uani d . 1 . .
H H17 0.4049 0.105 1.3777 0.071 Uiso calc R 1 . .
C C18 0.2676(2) 0.08876(14) 1.2957(2) 0.0468(7) Uani d . 1 . .
H H18 0.2496 0.054 1.3584 0.056 Uiso calc R 1 . .
C C19 0.65432(18) 0.03160(12) 0.9625(2) 0.0381(6) Uani d . 1 . .
H H19 0.6319 -0.0055 0.9067 0.046 Uiso calc R 1 . .
C C20 0.60271(19) 0.06085(13) 1.0717(3) 0.0417(6) Uani d . 1 . .
H H20 0.5393 0.0468 1.1021 0.05 Uiso calc R 1 . .
C C21 0.6616(2) 0.11458(13) 1.1280(2) 0.0418(6) Uani d . 1 . .
H H21 0.6449 0.1429 1.2027 0.05 Uiso calc R 1 . .
C C22 0.74937(19) 0.11865(12) 1.0533(3) 0.0399(6) Uani d . 1 . .
H H22 0.8022 0.1504 1.0689 0.048 Uiso calc R 1 . .
C C23 0.74534(17) 0.06744(12) 0.9513(2) 0.0372(6) Uani d . 1 . .
H H23 0.795 0.0586 0.8866 0.045 Uiso calc R 1 . .
C C24 0.55048(16) 0.14404(12) 0.7457(2) 0.0312(5) Uani d . 1 . .
C C25 0.64266(16) 0.18123(11) 0.7427(2) 0.0274(5) Uani d . 1 . .
C C26 0.64322(17) 0.23056(11) 0.8507(2) 0.0313(5) Uani d . 1 . .
H H26 0.6954 0.2619 0.873 0.038 Uiso calc R 1 . .
C C27 0.55159(17) 0.22425(12) 0.9186(2) 0.0355(6) Uani d . 1 . .
H H27 0.5315 0.2514 0.9934 0.043 Uiso calc R 1 . .
C C28 0.49508(16) 0.17068(13) 0.8562(2) 0.0356(6) Uani d . 1 . .
H H28 0.4315 0.1552 0.8831 0.043 Uiso calc R 1 . .
C C29 0.71637(16) 0.16453(12) 0.6427(2) 0.0295(5) Uani d . 1 . .
C C30 0.69377(17) 0.10990(12) 0.5515(2) 0.0326(5) Uani d . 1 . .
C C31 0.60023(18) 0.07461(13) 0.5577(2) 0.0397(6) Uani d . 1 . .
H H31 0.5865 0.0389 0.494 0.048 Uiso calc R 1 . .
C C32 0.53087(18) 0.08980(13) 0.6497(3) 0.0385(6) Uani d . 1 . .
H H32 0.47 0.065 0.6509 0.046 Uiso calc R 1 . .
C C33 0.80635(16) 0.19927(12) 0.6335(2) 0.0355(6) Uani d . 1 . .
H H33 0.8212 0.2362 0.6939 0.043 Uiso calc R 1 . .
C C35 0.8528(2) 0.12669(15) 0.4489(3) 0.0491(7) Uani d . 1 . .
H H35 0.8999 0.1139 0.3832 0.059 Uiso calc R 1 . .
C C36 0.76474(19) 0.09202(14) 0.4552(2) 0.0436(6) Uani d . 1 . .
H H36 0.7512 0.0553 0.3936 0.052 Uiso calc R 1 . .
C C34 0.87403(18) 0.18059(14) 0.5378(3) 0.0454(7) Uani d . 1 . .
H H34 0.9354 0.2046 0.5325 0.054 Uiso calc R 1 . .
Fe Fe1 0.13105(2) 0.138474(16) 0.80480(3) 0.02758(10) Uani d . 1 . .
Fe Fe2 0.62854(2) 0.13382(15) 0.92836(3) 0.02693(10) Uani d . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C5 . 1.410(3) ?
C1 C2 . 1.416(3) ?
C1 Fe1 . 2.040(2) ?
C1 H1 . 0.95 ?
C2 C3 . 1.411(3) ?
C2 Fe1 . 2.036(2) ?
C2 H2 . 0.95 ?
C3 C4 . 1.409(3) ?
C3 Fe1 . 2.040(2) ?
C3 H3 . 0.95 ?
C4 C5 . 1.412(4) ?
C4 Fe1 . 2.042(2) ?
C4 H4 . 0.95 ?
C5 Fe1 . 2.039(2) ?
C5 H5 . 0.95 ?
C6 C10 . 1.430(3) ?
C6 C7 . 1.430(3) ?
C6 C14 . 1.448(3) ?
C6 Fe1 . 2.075(2) ?
C7 C8 . 1.430(3) ?
C7 C11 . 1.436(3) ?
C7 Fe1 . 2.067(2) ?
C8 C9 . 1.416(3) ?
C8 Fe1 . 2.037(2) ?
C8 H8 . 0.95 ?
C9 C10 . 1.419(3) ?
C9 Fe1 . 2.037(2) ?
C9 H9 . 0.95 ?
C10 Fe1 . 2.043(2) ?
C10 H10 . 0.95 ?
C11 C12 . 1.345(3) ?
C11 H11 . 0.95 ?
C12 C13 . 1.442(3) ?
C12 H12 . 0.95 ?
C13 C18 . 1.412(3) ?
C13 C14 . 1.415(3) ?
C14 C15 . 1.394(3) ?
C15 C16 . 1.379(4) ?
C15 H15 . 0.95 ?
C16 C17 . 1.381(4) ?
C16 H16 . 0.95 ?
C17 C18 . 1.371(4) ?
C17 H17 . 0.95 ?
C18 H18 . 0.95 ?
C19 C20 . 1.413(3) ?
C19 C23 . 1.415(3) ?
C19 Fe2 . 2.041(2) ?
C19 H19 . 0.95 ?
C20 C21 . 1.414(4) ?
C20 Fe2 . 2.035(2) ?
C20 H20 . 0.95 ?
C21 C22 . 1.409(4) ?
C21 Fe2 . 2.037(2) ?
C21 H21 . 0.95 ?
C22 C23 . 1.413(3) ?
C22 Fe2 . 2.033(2) ?
C22 H22 . 0.95 ?
C23 Fe2 . 2.040(2) ?
C23 H23 . 0.95 ?
C24 C28 . 1.431(3) ?
C24 C32 . 1.434(3) ?
C24 C25 . 1.435(3) ?
C24 Fe2 . 2.067(2) ?
C25 C26 . 1.430(3) ?
C25 C29 . 1.451(3) ?
C25 Fe2 . 2.059(2) ?
C26 C27 . 1.422(3) ?
C26 Fe2 . 2.040(2) ?
C26 H26 . 0.95 ?
C27 C28 . 1.418(3) ?
C27 Fe2 . 2.039(2) ?
C27 H27 . 0.95 ?
C28 Fe2 . 2.042(2) ?
C28 H28 . 0.95 ?
C29 C33 . 1.390(3) ?
C29 C30 . 1.417(3) ?
C30 C36 . 1.406(3) ?
C30 C31 . 1.435(3) ?
C31 C32 . 1.349(3) ?
C31 H31 . 0.95 ?
C32 H32 . 0.95 ?
C33 C34 . 1.376(3) ?
C33 H33 . 0.95 ?
C35 C36 . 1.365(4) ?
C35 C34 . 1.389(4) ?
C35 H35 . 0.95 ?
C36 H36 . 0.95 ?
C34 H34 . 0.95 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C5 C1 C2 . . 107.5(2) ?
C5 C1 Fe1 . . 69.72(13) ?
C2 C1 Fe1 . . 69.52(13) ?
C5 C1 H1 . . 126.3 ?
C2 C1 H1 . . 126.3 ?
Fe1 C1 H1 . . 126.1 ?
C3 C2 C1 . . 108.3(2) ?
C3 C2 Fe1 . . 69.89(14) ?
C1 C2 Fe1 . . 69.84(13) ?
C3 C2 H2 . . 125.8 ?
C1 C2 H2 . . 125.8 ?
Fe1 C2 H2 . . 126.0 ?
C4 C3 C2 . . 107.9(2) ?
C4 C3 Fe1 . . 69.89(14) ?
C2 C3 Fe1 . . 69.60(14) ?
C4 C3 H3 . . 126.1 ?
C2 C3 H3 . . 126.1 ?
Fe1 C3 H3 . . 126.0 ?
C3 C4 C5 . . 108.0(2) ?
C3 C4 Fe1 . . 69.71(14) ?
C5 C4 Fe1 . . 69.62(14) ?
C3 C4 H4 . . 126.0 ?
C5 C4 H4 . . 126.0 ?
Fe1 C4 H4 . . 126.2 ?
C1 C5 C4 . . 108.4(2) ?
C1 C5 Fe1 . . 69.84(13) ?
C4 C5 Fe1 . . 69.88(13) ?
C1 C5 H5 . . 125.8 ?
C4 C5 H5 . . 125.8 ?
Fe1 C5 H5 . . 126.0 ?
C10 C6 C7 . . 107.4(2) ?
C10 C6 C14 . . 132.4(2) ?
C7 C6 C14 . . 120.2(2) ?
C10 C6 Fe1 . . 68.48(13) ?
C7 C6 Fe1 . . 69.49(13) ?
C14 C6 Fe1 . . 128.21(15) ?
C8 C7 C6 . . 108.3(2) ?
C8 C7 C11 . . 131.7(2) ?
C6 C7 C11 . . 120.0(2) ?
C8 C7 Fe1 . . 68.49(12) ?
C6 C7 Fe1 . . 70.11(12) ?
C11 C7 Fe1 . . 126.60(17) ?
C9 C8 C7 . . 107.4(2) ?
C9 C8 Fe1 . . 69.68(13) ?
C7 C8 Fe1 . . 70.72(12) ?
C9 C8 H8 . . 126.3 ?
C7 C8 H8 . . 126.3 ?
Fe1 C8 H8 . . 124.9 ?
C8 C9 C10 . . 108.9(2) ?
C8 C9 Fe1 . . 69.66(13) ?
C10 C9 Fe1 . . 69.85(13) ?
C8 C9 H9 . . 125.5 ?
C10 C9 H9 . . 125.5 ?
Fe1 C9 H9 . . 126.5 ?
C9 C10 C6 . . 107.9(2) ?
C9 C10 Fe1 . . 69.44(13) ?
C6 C10 Fe1 . . 70.89(13) ?
C9 C10 H10 . . 126.0 ?
C6 C10 H10 . . 126.0 ?
Fe1 C10 H10 . . 125.2 ?
C12 C11 C7 . . 119.4(2) ?
C12 C11 H11 . . 120.3 ?
C7 C11 H11 . . 120.3 ?
C11 C12 C13 . . 122.5(2) ?
C11 C12 H12 . . 118.7 ?
C13 C12 H12 . . 118.7 ?
C18 C13 C14 . . 118.6(2) ?
C18 C13 C12 . . 121.3(2) ?
C14 C13 C12 . . 120.1(2) ?
C15 C14 C13 . . 119.3(2) ?
C15 C14 C6 . . 122.8(2) ?
C13 C14 C6 . . 117.8(2) ?
C16 C15 C14 . . 120.6(3) ?
C16 C15 H15 . . 119.7 ?
C14 C15 H15 . . 119.7 ?
C15 C16 C17 . . 120.4(3) ?
C15 C16 H16 . . 119.8 ?
C17 C16 H16 . . 119.8 ?
C18 C17 C16 . . 120.5(3) ?
C18 C17 H17 . . 119.8 ?
C16 C17 H17 . . 119.8 ?
C17 C18 C13 . . 120.5(3) ?
C17 C18 H18 . . 119.7 ?
C13 C18 H18 . . 119.7 ?
C20 C19 C23 . . 107.7(2) ?
C20 C19 Fe2 . . 69.49(13) ?
C23 C19 Fe2 . . 69.66(13) ?
C20 C19 H19 . . 126.1 ?
C23 C19 H19 . . 126.1 ?
Fe2 C19 H19 . . 126.3 ?
C21 C20 C19 . . 108.3(2) ?
C21 C20 Fe2 . . 69.73(14) ?
C19 C20 Fe2 . . 69.95(13) ?
C21 C20 H20 . . 125.9 ?
C19 C20 H20 . . 125.9 ?
Fe2 C20 H20 . . 126.0 ?
C22 C21 C20 . . 107.8(2) ?
C22 C21 Fe2 . . 69.61(14) ?
C20 C21 Fe2 . . 69.64(14) ?
C22 C21 H21 . . 126.1 ?
C20 C21 H21 . . 126.1 ?
Fe2 C21 H21 . . 126.2 ?
C21 C22 C23 . . 108.3(2) ?
C21 C22 Fe2 . . 69.89(14) ?
C23 C22 Fe2 . . 69.96(13) ?
C21 C22 H22 . . 125.9 ?
C23 C22 H22 . . 125.9 ?
Fe2 C22 H22 . . 125.9 ?
C19 C23 C22 . . 107.9(2) ?
C19 C23 Fe2 . . 69.78(13) ?
C22 C23 Fe2 . . 69.45(13) ?
C19 C23 H23 . . 126.0 ?
C22 C23 H23 . . 126.0 ?
Fe2 C23 H23 . . 126.3 ?
C28 C24 C32 . . 132.5(2) ?
C28 C24 C25 . . 107.5(2) ?
C32 C24 C25 . . 120.0(2) ?
C28 C24 Fe2 . . 68.67(13) ?
C32 C24 Fe2 . . 125.62(17) ?
C25 C24 Fe2 . . 69.34(12) ?
C26 C25 C24 . . 108.03(19) ?
C26 C25 C29 . . 131.5(2) ?
C24 C25 C29 . . 120.5(2) ?
C26 C25 Fe2 . . 68.85(12) ?
C24 C25 Fe2 . . 69.95(13) ?
C29 C25 Fe2 . . 125.58(15) ?
C27 C26 C25 . . 107.7(2) ?
C27 C26 Fe2 . . 69.57(13) ?
C25 C26 Fe2 . . 70.30(12) ?
C27 C26 H26 . . 126.2 ?
C25 C26 H26 . . 126.2 ?
Fe2 C26 H26 . . 125.5 ?
C28 C27 C26 . . 108.7(2) ?
C28 C27 Fe2 . . 69.77(13) ?
C26 C27 Fe2 . . 69.62(12) ?
C28 C27 H27 . . 125.6 ?
C26 C27 H27 . . 125.6 ?
Fe2 C27 H27 . . 126.5 ?
C27 C28 C24 . . 108.1(2) ?
C27 C28 Fe2 . . 69.55(13) ?
C24 C28 Fe2 . . 70.57(13) ?
C27 C28 H28 . . 126.0 ?
C24 C28 H28 . . 126.0 ?
Fe2 C28 H28 . . 125.5 ?
C33 C29 C30 . . 119.6(2) ?
C33 C29 C25 . . 123.1(2) ?
C30 C29 C25 . . 117.2(2) ?
C36 C30 C29 . . 118.3(2) ?
C36 C30 C31 . . 121.5(2) ?
C29 C30 C31 . . 120.3(2) ?
C32 C31 C30 . . 123.1(2) ?
C32 C31 H31 . . 118.4 ?
C30 C31 H31 . . 118.4 ?
C31 C32 C24 . . 118.9(2) ?
C31 C32 H32 . . 120.5 ?
C24 C32 H32 . . 120.5 ?
C34 C33 C29 . . 120.6(2) ?
C34 C33 H33 . . 119.7 ?
C29 C33 H33 . . 119.7 ?
C36 C35 C34 . . 120.5(2) ?
C36 C35 H35 . . 119.8 ?
C34 C35 H35 . . 119.8 ?
C35 C36 C30 . . 120.9(2) ?
C35 C36 H36 . . 119.5 ?
C30 C36 H36 . . 119.5 ?
C33 C34 C35 . . 120.1(2) ?
C33 C34 H34 . . 120.0 ?
C35 C34 H34 . . 120.0 ?
C2 Fe1 C5 . . 67.97(10) ?
C2 Fe1 C8 . . 124.82(10) ?
C5 Fe1 C8 . . 155.98(10) ?
C2 Fe1 C9 . . 161.05(11) ?
C5 Fe1 C9 . . 120.90(10) ?
C8 Fe1 C9 . . 40.66(9) ?
C2 Fe1 C1 . . 40.64(10) ?
C5 Fe1 C1 . . 40.44(9) ?
C8 Fe1 C1 . . 161.91(10) ?
C9 Fe1 C1 . . 156.36(10) ?
C2 Fe1 C3 . . 40.50(10) ?
C5 Fe1 C3 . . 68.06(10) ?
C8 Fe1 C3 . . 107.33(10) ?
C9 Fe1 C3 . . 123.94(11) ?
C1 Fe1 C3 . . 68.34(10) ?
C2 Fe1 C10 . . 157.34(11) ?
C5 Fe1 C10 . . 107.07(10) ?
C8 Fe1 C10 . . 68.87(10) ?
C9 Fe1 C10 . . 40.71(10) ?
C1 Fe1 C10 . . 121.24(10) ?
C3 Fe1 C10 . . 160.23(10) ?
C2 Fe1 C4 . . 67.97(10) ?
C5 Fe1 C4 . . 40.50(10) ?
C8 Fe1 C4 . . 120.69(10) ?
C9 Fe1 C4 . . 106.99(10) ?
C1 Fe1 C4 . . 68.20(10) ?
C3 Fe1 C4 . . 40.40(10) ?
C10 Fe1 C4 . . 123.56(10) ?
C2 Fe1 C7 . . 109.08(9) ?
C5 Fe1 C7 . . 161.58(10) ?
C8 Fe1 C7 . . 40.79(9) ?
C9 Fe1 C7 . . 67.97(9) ?
C1 Fe1 C7 . . 125.48(10) ?
C3 Fe1 C7 . . 122.39(10) ?
C10 Fe1 C7 . . 68.23(9) ?
C4 Fe1 C7 . . 156.97(10) ?
C2 Fe1 C6 . . 122.65(10) ?
C5 Fe1 C6 . . 124.59(10) ?
C8 Fe1 C6 . . 68.64(9) ?
C9 Fe1 C6 . . 68.13(9) ?
C1 Fe1 C6 . . 108.32(9) ?
C3 Fe1 C6 . . 157.80(10) ?
C10 Fe1 C6 . . 40.63(9) ?
C4 Fe1 C6 . . 160.67(10) ?
C7 Fe1 C6 . . 40.40(9) ?
C22 Fe2 C20 . . 68.17(10) ?
C22 Fe2 C21 . . 40.50(10) ?
C20 Fe2 C21 . . 40.63(10) ?
C22 Fe2 C27 . . 123.35(10) ?
C20 Fe2 C27 . . 122.46(10) ?
C21 Fe2 C27 . . 107.52(10) ?
C22 Fe2 C23 . . 40.59(9) ?
C20 Fe2 C23 . . 68.16(10) ?
C21 Fe2 C23 . . 68.24(10) ?
C27 Fe2 C23 . . 159.66(10) ?
C22 Fe2 C26 . . 106.05(10) ?
C20 Fe2 C26 . . 157.04(10) ?
C21 Fe2 C26 . . 120.63(10) ?
C27 Fe2 C26 . . 40.81(9) ?
C23 Fe2 C26 . . 122.80(9) ?
C22 Fe2 C19 . . 68.28(10) ?
C20 Fe2 C19 . . 40.56(9) ?
C21 Fe2 C19 . . 68.35(10) ?
C27 Fe2 C19 . . 158.26(10) ?
C23 Fe2 C19 . . 40.56(9) ?
C26 Fe2 C19 . . 159.99(9) ?
C22 Fe2 C28 . . 160.41(10) ?
C20 Fe2 C28 . . 108.70(10) ?
C21 Fe2 C28 . . 124.54(10) ?
C27 Fe2 C28 . . 40.68(9) ?
C23 Fe2 C28 . . 157.99(10) ?
C26 Fe2 C28 . . 68.88(9) ?
C19 Fe2 C28 . . 122.82(10) ?
C22 Fe2 C25 . . 120.70(10) ?
C20 Fe2 C25 . . 161.34(10) ?
C21 Fe2 C25 . . 156.17(10) ?
C27 Fe2 C25 . . 68.38(9) ?
C23 Fe2 C25 . . 107.00(9) ?
C26 Fe2 C25 . . 40.85(8) ?
C19 Fe2 C25 . . 124.18(9) ?
C28 Fe2 C25 . . 68.61(9) ?
C22 Fe2 C24 . . 156.82(10) ?
C20 Fe2 C24 . . 125.27(10) ?
C21 Fe2 C24 . . 161.63(10) ?
C27 Fe2 C24 . . 68.34(9) ?
C23 Fe2 C24 . . 121.94(9) ?
C26 Fe2 C24 . . 68.76(9) ?
C19 Fe2 C24 . . 108.46(10) ?
C28 Fe2 C24 . . 40.75(9) ?
C25 Fe2 C24 . . 40.72(9) ?

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1469768'
_audit_update_record             
;
2016-03-21 deposited with the CCDC.
2016-04-08 downloaded from the CCDC.
;
_chemical_name_systematic        ?
_chemical_name_common            hg_m-OMe_R1140_LT
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H16 Fe O'
_chemical_formula_iupac          ?
_chemical_formula_weight         316.17
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'P 41 21 2'
_space_group_name_Hall           'P 4abw 2nw'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x+1/2, z+1/4'
'y+1/2, -x+1/2, z+3/4'
'x+1/2, -y+1/2, -z+3/4'
'-x+1/2, y+1/2, -z+1/4'
'-x, -y, z+1/2'
'y, x, -z'
'-y, -x, -z+1/2'

_cell_length_a                   7.8273(13)
_cell_length_b                   7.8273(13)
_cell_length_c                   47.227(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2893.4(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    1143
_cell_measurement_theta_min      2.7417
_cell_measurement_theta_max      18.0450
_cell_measurement_temperature    200.(2)

_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light red'
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.452
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1312

_exptl_absorpt_coefficient_mu    1.037
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_T_max  0.98

_exptl_special_details           
;
;

_diffrn_ambient_temperature      200.(2)

_diffrn_source                   ?
_diffrn_source_type              ?

_diffrn_radiation_type           ?
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  ?

_diffrn_measurement_device_type  'Bruker Kappa Apex II'
_diffrn_measurement_method       ?

_diffrn_detector_area_resol_mean 8.3333

_diffrn_reflns_number            10547
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_sigmaI/netI    0.1075
_diffrn_reflns_theta_min         1.72
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_full        25.45
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       57

_refine_special_details          
;
Refinement of F² against ALL reflections.  The weighted R-factor wR and
goodness of fit S are based on F², conventional R-factors R are based
on F, with F set to zero for negative F². The threshold expression of
F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement.  R-factors based
on F² are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_reflns_number_total             2679
_reflns_number_gt                1829
_reflns_threshold_expression     >2sigma(I)

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.1172
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_gt          0.1647
_refine_ls_wR_factor_ref         0.1839
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_refine_ls_number_reflns         2679
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.335
_refine_diff_density_min         -0.441
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(6)

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'
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'

_computing_data_collection       'Bruker Instrument Service v2010.9.0.0'
_computing_cell_refinement       'SAINT V7.68A (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A (Bruker AXS, 2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.7613(10) 0.1397(12) 0.96794(17) 0.050(2) Uani d . 1 . .
H H1 0.7805 0.0275 0.9609 0.06 Uiso calc R 1 . .
C C2 0.6612(11) 0.2617(11) 0.95482(18) 0.050(2) Uani d . 1 . .
H H2 0.6005 0.2489 0.9375 0.061 Uiso calc R 1 . .
C C3 0.6666(12) 0.4103(15) 0.9721(2) 0.076(3) Uani d . 1 . .
H H3 0.6096 0.5153 0.9686 0.091 Uiso calc R 1 . .
C C4 0.7717(12) 0.3733(13) 0.9955(2) 0.065(3) Uani d . 1 . .
H H4 0.7986 0.4498 1.0105 0.079 Uiso calc R 1 . .
C C5 0.8301(10) 0.2047(12) 0.99294(17) 0.050(2) Uani d . 1 . .
H H5 0.9027 0.1461 1.0058 0.06 Uiso calc R 1 . .
C C6 1.0452(9) 0.3105(10) 0.92253(15) 0.0349(18) Uani d . 1 . .
C C7 0.9741(11) 0.4774(10) 0.92311(16) 0.045(2) Uani d . 1 . .
H H7 0.8973 0.5232 0.9095 0.054 Uiso calc R 1 . .
C C8 1.0365(10) 0.5646(11) 0.94736(17) 0.047(2) Uani d . 1 . .
H H8 1.0095 0.6788 0.9525 0.056 Uiso calc R 1 . .
C C9 1.1447(10) 0.4538(10) 0.96241(17) 0.044(2) Uani d . 1 . .
H H9 1.2013 0.48 0.9797 0.053 Uiso calc R 1 . .
C C10 1.1558(9) 0.2946(10) 0.94751(15) 0.0359(17) Uani d . 1 . .
C C11 1.2422(9) 0.1367(10) 0.95251(15) 0.040(2) Uani d . 1 . .
H H11 1.3067 0.1224 0.9694 0.048 Uiso calc R 1 . .
C C12 1.2335(9) 0.0085(10) 0.93376(14) 0.0350(17) Uani d . 1 . .
H H12 1.2953 -0.0938 0.9373 0.042 Uiso calc R 1 . .
C C13 1.1295(8) 0.0228(9) 0.90766(14) 0.0281(16) Uani d . 1 . .
C C14 1.0362(9) 0.1710(9) 0.90243(14) 0.0315(17) Uani d . 1 . .
C C15 0.9429(8) 0.1805(10) 0.87684(15) 0.0351(17) Uani d . 1 . .
H H15 0.8776 0.2799 0.8729 0.042 Uiso calc R 1 . .
C C16 0.9446(9) 0.0487(10) 0.85763(15) 0.0372(19) Uani d . 1 . .
H H16 0.8789 0.0569 0.8408 0.045 Uiso calc R 1 . .
C C17 1.0414(9) -0.0957(10) 0.86269(15) 0.0343(18) Uani d . 1 . .
C C18 1.1338(9) -0.1140(9) 0.88783(14) 0.0340(16) Uani d . 1 . .
H H18 1.1976 -0.2148 0.8916 0.041 Uiso calc R 1 . .
C C19 1.1338(10) -0.3717(11) 0.84634(18) 0.057(2) Uani d . 1 . .
H H19A 1.2545 -0.341 0.8484 0.085 Uiso calc R 1 . .
H H19B 1.1202 -0.4485 0.8301 0.085 Uiso calc R 1 . .
H H19C 1.0943 -0.4292 0.8636 0.085 Uiso calc R 1 . .
Fe Fe1 0.90500(14) 0.34996(15) 0.95892(2) 0.0383(3) Uani d . 1 . .
O O1 1.0350(7) -0.2203(7) 0.84184(11) 0.0449(14) Uani d . 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.382(11) ?
C1 C5 . 1.394(11) ?
C1 Fe1 . 2.039(8) ?
C1 H1 . 0.95 ?
C2 C3 . 1.422(13) ?
C2 Fe1 . 2.038(9) ?
C2 H2 . 0.95 ?
C3 C4 . 1.405(13) ?
C3 Fe1 . 2.024(9) ?
C3 H3 . 0.95 ?
C4 C5 . 1.402(11) ?
C4 Fe1 . 2.026(9) ?
C4 H4 . 0.95 ?
C5 Fe1 . 2.054(8) ?
C5 H5 . 0.95 ?
C6 C7 . 1.420(10) ?
C6 C14 . 1.449(10) ?
C6 C10 . 1.469(10) ?
C6 Fe1 . 2.062(7) ?
C7 C8 . 1.420(10) ?
C7 Fe1 . 2.037(7) ?
C7 H7 . 0.95 ?
C8 C9 . 1.406(12) ?
C8 Fe1 . 2.044(8) ?
C8 H8 . 0.95 ?
C9 C10 . 1.434(10) ?
C9 Fe1 . 2.051(8) ?
C9 H9 . 0.95 ?
C10 C11 . 1.428(10) ?
C10 Fe1 . 2.082(7) ?
C11 C12 . 1.341(10) ?
C11 H11 . 0.95 ?
C12 C13 . 1.481(9) ?
C12 H12 . 0.95 ?
C13 C14 . 1.393(9) ?
C13 C18 . 1.423(9) ?
C14 C15 . 1.414(10) ?
C15 C16 . 1.374(10) ?
C15 H15 . 0.95 ?
C16 C17 . 1.381(10) ?
C16 H16 . 0.95 ?
C17 O1 . 1.387(8) ?
C17 C18 . 1.398(9) ?
C18 H18 . 0.95 ?
C19 O1 . 1.430(9) ?
C19 H19A . 0.98 ?
C19 H19B . 0.98 ?
C19 H19C . 0.98 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C5 . . 110.2(8) ?
C2 C1 Fe1 . . 70.2(5) ?
C5 C1 Fe1 . . 70.7(5) ?
C2 C1 H1 . . 124.9 ?
C5 C1 H1 . . 124.9 ?
Fe1 C1 H1 . . 125.9 ?
C1 C2 C3 . . 106.9(8) ?
C1 C2 Fe1 . . 70.2(5) ?
C3 C2 Fe1 . . 68.9(5) ?
C1 C2 H2 . . 126.6 ?
C3 C2 H2 . . 126.6 ?
Fe1 C2 H2 . . 125.9 ?
C4 C3 C2 . . 107.5(10) ?
C4 C3 Fe1 . . 69.8(5) ?
C2 C3 Fe1 . . 70.1(5) ?
C4 C3 H3 . . 126.3 ?
C2 C3 H3 . . 126.3 ?
Fe1 C3 H3 . . 125.5 ?
C5 C4 C3 . . 108.5(9) ?
C5 C4 Fe1 . . 71.0(5) ?
C3 C4 Fe1 . . 69.6(5) ?
C5 C4 H4 . . 125.7 ?
C3 C4 H4 . . 125.7 ?
Fe1 C4 H4 . . 125.3 ?
C1 C5 C4 . . 106.9(8) ?
C1 C5 Fe1 . . 69.5(5) ?
C4 C5 Fe1 . . 68.8(5) ?
C1 C5 H5 . . 126.6 ?
C4 C5 H5 . . 126.6 ?
Fe1 C5 H5 . . 126.6 ?
C7 C6 C14 . . 133.4(7) ?
C7 C6 C10 . . 107.1(7) ?
C14 C6 C10 . . 119.4(7) ?
C7 C6 Fe1 . . 68.8(4) ?
C14 C6 Fe1 . . 129.3(5) ?
C10 C6 Fe1 . . 70.0(4) ?
C6 C7 C8 . . 108.8(7) ?
C6 C7 Fe1 . . 70.7(4) ?
C8 C7 Fe1 . . 69.9(4) ?
C6 C7 H7 . . 125.6 ?
C8 C7 H7 . . 125.6 ?
Fe1 C7 H7 . . 125.4 ?
C9 C8 C7 . . 108.6(7) ?
C9 C8 Fe1 . . 70.2(5) ?
C7 C8 Fe1 . . 69.3(4) ?
C9 C8 H8 . . 125.7 ?
C7 C8 H8 . . 125.7 ?
Fe1 C8 H8 . . 126.3 ?
C8 C9 C10 . . 109.0(7) ?
C8 C9 Fe1 . . 69.7(5) ?
C10 C9 Fe1 . . 70.8(4) ?
C8 C9 H9 . . 125.5 ?
C10 C9 H9 . . 125.5 ?
Fe1 C9 H9 . . 125.6 ?
C11 C10 C9 . . 134.4(7) ?
C11 C10 C6 . . 119.1(7) ?
C9 C10 C6 . . 106.5(7) ?
C11 C10 Fe1 . . 125.7(5) ?
C9 C10 Fe1 . . 68.6(4) ?
C6 C10 Fe1 . . 68.5(4) ?
C12 C11 C10 . . 121.0(7) ?
C12 C11 H11 . . 119.5 ?
C10 C11 H11 . . 119.5 ?
C11 C12 C13 . . 121.4(7) ?
C11 C12 H12 . . 119.3 ?
C13 C12 H12 . . 119.3 ?
C14 C13 C18 . . 121.5(6) ?
C14 C13 C12 . . 119.9(6) ?
C18 C13 C12 . . 118.5(6) ?
C13 C14 C15 . . 117.8(7) ?
C13 C14 C6 . . 119.1(6) ?
C15 C14 C6 . . 123.1(7) ?
C16 C15 C14 . . 121.3(7) ?
C16 C15 H15 . . 119.3 ?
C14 C15 H15 . . 119.3 ?
C15 C16 C17 . . 120.4(7) ?
C15 C16 H16 . . 119.8 ?
C17 C16 H16 . . 119.8 ?
C16 C17 O1 . . 115.7(7) ?
C16 C17 C18 . . 121.0(7) ?
O1 C17 C18 . . 123.3(7) ?
C17 C18 C13 . . 118.0(7) ?
C17 C18 H18 . . 121.0 ?
C13 C18 H18 . . 121.0 ?
O1 C19 H19A . . 109.5 ?
O1 C19 H19B . . 109.5 ?
H19A C19 H19B . . 109.5 ?
O1 C19 H19C . . 109.5 ?
H19A C19 H19C . . 109.5 ?
H19B C19 H19C . . 109.5 ?
C3 Fe1 C4 . . 40.6(4) ?
C3 Fe1 C7 . . 112.8(4) ?
C4 Fe1 C7 . . 143.2(4) ?
C3 Fe1 C2 . . 41.0(4) ?
C4 Fe1 C2 . . 68.2(4) ?
C7 Fe1 C2 . . 109.6(3) ?
C3 Fe1 C1 . . 67.4(4) ?
C4 Fe1 C1 . . 67.1(4) ?
C7 Fe1 C1 . . 135.7(3) ?
C2 Fe1 C1 . . 39.6(3) ?
C3 Fe1 C8 . . 110.8(4) ?
C4 Fe1 C8 . . 114.4(4) ?
C7 Fe1 C8 . . 40.7(3) ?
C2 Fe1 C8 . . 136.4(3) ?
C1 Fe1 C8 . . 175.6(3) ?
C3 Fe1 C9 . . 136.6(4) ?
C4 Fe1 C9 . . 111.5(4) ?
C7 Fe1 C9 . . 68.3(3) ?
C2 Fe1 C9 . . 176.4(3) ?
C1 Fe1 C9 . . 143.9(3) ?
C8 Fe1 C9 . . 40.1(3) ?
C3 Fe1 C5 . . 67.9(4) ?
C4 Fe1 C5 . . 40.2(3) ?
C7 Fe1 C5 . . 175.3(3) ?
C2 Fe1 C5 . . 67.6(3) ?
C1 Fe1 C5 . . 39.8(3) ?
C8 Fe1 C5 . . 143.9(3) ?
C9 Fe1 C5 . . 114.7(3) ?
C3 Fe1 C6 . . 141.5(4) ?
C4 Fe1 C6 . . 176.3(4) ?
C7 Fe1 C6 . . 40.5(3) ?
C2 Fe1 C6 . . 111.6(3) ?
C1 Fe1 C6 . . 110.3(3) ?
C8 Fe1 C6 . . 68.5(3) ?
C9 Fe1 C6 . . 68.9(3) ?
C5 Fe1 C6 . . 136.1(3) ?
C3 Fe1 C10 . . 176.6(4) ?
C4 Fe1 C10 . . 136.5(4) ?
C7 Fe1 C10 . . 68.7(3) ?
C2 Fe1 C10 . . 142.0(3) ?
C1 Fe1 C10 . . 114.0(3) ?
C8 Fe1 C10 . . 68.1(3) ?
C9 Fe1 C10 . . 40.6(3) ?
C5 Fe1 C10 . . 110.9(3) ?
C6 Fe1 C10 . . 41.5(3) ?
C17 O1 C19 . . 117.2(6) ?

