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

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

data_rm061
_database_code_depnum_ccdc_archive 'CCDC 1054932'
_audit_update_record             
;
2015-03-19 deposited with the CCDC.
2015-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H22 Fe'
_chemical_formula_weight         486.37

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'

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

_cell_length_a                   7.7281(2)
_cell_length_b                   10.2249(3)
_cell_length_c                   29.6634(12)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.696(3)
_cell_angle_gamma                90.00
_cell_volume                     2343.80(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4874
_cell_measurement_theta_min      3.5620
_cell_measurement_theta_max      25.6090

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.378
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1008
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_T_min  0.8462
_exptl_absorpt_correction_T_max  0.8897
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Micro-Focus (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OXFORD DIFFRACTION SUPER NOVA'
_diffrn_measurement_method       ω/q-scan
_diffrn_detector_area_resol_mean 15.9948
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            16811
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_sigmaI/netI    0.0309
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         24.99
_reflns_number_total             4114
_reflns_number_gt                3307
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd.,'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd.,'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    Ortep3
_computing_publication_material  Shelx97

_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.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0320P)²+0.8458P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    riding
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4114
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0353
_refine_ls_wR_factor_ref         0.0895
_refine_ls_wR_factor_gt          0.0817
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
Fe1 Fe 0.97627(4) 0.32328(3) 0.785176(11) 0.04245(12) Uani 1 1 d . . .
C1 C 1.0687(3) 0.6233(3) 0.60213(9) 0.0551(6) Uani 1 1 d . . .
C2 C 0.9973(3) 0.7002(3) 0.57798(9) 0.0571(7) Uani 1 1 d . . .
C3 C 0.9102(3) 0.7884(3) 0.54776(8) 0.0514(6) Uani 1 1 d . . .
C4 C 0.8565(3) 0.7427(3) 0.50536(9) 0.0578(7) Uani 1 1 d . . .
H4 H 0.8777 0.6542 0.4974 0.069 Uiso 1 1 calc R . .
C5 C 0.7737(3) 0.8239(3) 0.47506(9) 0.0578(7) Uani 1 1 d . . .
H5 H 0.7386 0.7906 0.4465 0.069 Uiso 1 1 calc R . .
C6 C 0.7405(3) 0.9543(3) 0.48564(8) 0.0507(6) Uani 1 1 d . . .
C7 C 0.6544(3) 1.0406(3) 0.45465(9) 0.0629(7) Uani 1 1 d . . .
H7 H 0.6156 1.0080 0.4263 0.076 Uiso 1 1 calc R . .
C8 C 0.6276(3) 1.1663(3) 0.46492(10) 0.0682(8) Uani 1 1 d . . .
H8 H 0.5701 1.2209 0.4436 0.082 Uiso 1 1 calc R . .
C9 C 0.6827(3) 1.2207(3) 0.50685(10) 0.0602(7) Uani 1 1 d . . .
C10 C 0.6607(4) 1.3520(3) 0.51801(13) 0.0796(9) Uani 1 1 d . . .
H10 H 0.6046 1.4087 0.4971 0.096 Uiso 1 1 calc R . .
C11 C 0.7180(4) 1.4010(3) 0.55836(14) 0.0871(10) Uani 1 1 d . . .
H11 H 0.7023 1.4912 0.5648 0.104 Uiso 1 1 calc R . .
C12 C 0.7986(4) 1.3212(3) 0.58996(12) 0.0780(9) Uani 1 1 d . . .
H12 H 0.8367 1.3569 0.6179 0.094 Uiso 1 1 calc R . .
C13 C 0.8243(3) 1.1883(3) 0.58090(9) 0.0593(7) Uani 1 1 d . . .
C14 C 0.9104(4) 1.1016(3) 0.61178(9) 0.0672(8) Uani 1 1 d . . .
H14 H 0.9502 1.1344 0.6400 0.081 Uiso 1 1 calc R . .
C15 C 0.9362(3) 0.9746(3) 0.60173(8) 0.0595(7) Uani 1 1 d . . .
H15 H 0.9935 0.9201 0.6231 0.071 Uiso 1 1 calc R . .
C16 C 0.8793(3) 0.9198(2) 0.55962(8) 0.0468(6) Uani 1 1 d . . .
C17 C 0.7950(3) 1.0032(2) 0.52813(8) 0.0465(6) Uani 1 1 d . . .
C18 C 0.7656(3) 1.1368(3) 0.53900(9) 0.0518(6) Uani 1 1 d . . .
C19 C 1.1533(3) 0.5295(2) 0.63084(8) 0.0488(6) Uani 1 1 d . . .
C20 C 1.2732(4) 0.4410(3) 0.61319(10) 0.0642(7) Uani 1 1 d . . .
H20 H 1.3018 0.4440 0.5822 0.077 Uiso 1 1 calc R . .
C21 C 1.3490(4) 0.3500(3) 0.64117(10) 0.0695(8) Uani 1 1 d . . .
H21 H 1.4289 0.2891 0.6291 0.083 Uiso 1 1 calc R . .
C22 C 1.3111(3) 0.3454(2) 0.68633(9) 0.0573(7) Uani 1 1 d . . .
H22 H 1.3649 0.2812 0.7049 0.069 Uiso 1 1 calc R . .
C23 C 1.1947(3) 0.4337(2) 0.70531(8) 0.0415(5) Uani 1 1 d . . .
C24 C 1.1162(3) 0.5242(2) 0.67657(8) 0.0460(6) Uani 1 1 d . . .
H24 H 1.0349 0.5842 0.6886 0.055 Uiso 1 1 calc R . .
C25 C 1.1588(3) 0.4333(2) 0.75373(8) 0.0429(5) Uani 1 1 d . . .
C26 C 1.0387(3) 0.5145(2) 0.77688(8) 0.0491(6) Uani 1 1 d . . .
H26 H 0.9677 0.5799 0.7635 0.059 Uiso 1 1 calc R . .
C27 C 1.0433(4) 0.4812(3) 0.82317(9) 0.0602(7) Uani 1 1 d . . .
H27 H 0.9757 0.5200 0.8461 0.072 Uiso 1 1 calc R . .
C28 C 1.1660(3) 0.3800(3) 0.82932(9) 0.0631(7) Uani 1 1 d . . .
H28 H 1.1954 0.3392 0.8571 0.076 Uiso 1 1 calc R . .
C29 C 1.2368(3) 0.3503(2) 0.78709(9) 0.0527(6) Uani 1 1 d . . .
H29 H 1.3224 0.2858 0.7816 0.063 Uiso 1 1 calc R . .
C30 C 0.8100(6) 0.2522(4) 0.73832(13) 0.0956(13) Uani 1 1 d . . .
H30 H 0.7992 0.2824 0.7081 0.115 Uiso 1 1 calc R . .
C31 C 0.7197(4) 0.2997(3) 0.77530(18) 0.0902(12) Uani 1 1 d . . .
H31 H 0.6366 0.3681 0.7750 0.108 Uiso 1 1 calc R . .
C32 C 0.7747(4) 0.2275(3) 0.81290(12) 0.0799(10) Uani 1 1 d . . .
H32 H 0.7362 0.2379 0.8430 0.096 Uiso 1 1 calc R . .
C33 C 0.8954(4) 0.1384(3) 0.79809(14) 0.0808(10) Uani 1 1 d . . .
H33 H 0.9539 0.0759 0.8164 0.097 Uiso 1 1 calc R . .
C34 C 0.9168(5) 0.1545(4) 0.75323(15) 0.0901(11) Uani 1 1 d . . .
H34 H 0.9937 0.1057 0.7350 0.108 Uiso 1 1 calc R . .


_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 C31 2.015(3) . ?
Fe1 C30 2.017(3) . ?
Fe1 C34 2.019(3) . ?
Fe1 C32 2.023(3) . ?
Fe1 C33 2.029(3) . ?
Fe1 C26 2.029(2) . ?
Fe1 C27 2.032(3) . ?
Fe1 C29 2.032(2) . ?
Fe1 C28 2.038(3) . ?
Fe1 C25 2.039(2) . ?
C1 C2 1.194(3) . ?
C1 C19 1.435(3) . ?
C2 C3 1.433(3) . ?
C3 C4 1.400(3) . ?
C3 C16 1.410(3) . ?
C4 C5 1.376(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.394(4) . ?
C5 H5 0.9500 . ?
C6 C17 1.415(3) . ?
C6 C7 1.432(3) . ?
C7 C8 1.338(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.394(4) . ?
C9 C18 1.428(4) . ?
C10 C11 1.366(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.400(4) . ?
C12 H12 0.9500 . ?
C13 C18 1.419(4) . ?
C13 C14 1.433(4) . ?
C14 C15 1.348(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.433(3) . ?
C15 H15 0.9500 . ?
C16 C17 1.418(3) . ?
C17 C18 1.422(3) . ?
C19 C24 1.391(3) . ?
C19 C20 1.401(3) . ?
C20 C21 1.373(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.376(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.398(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.393(3) . ?
C23 C25 1.466(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.427(3) . ?
C25 C29 1.431(3) . ?
C26 C27 1.414(3) . ?
C26 H26 0.9500 . ?
C27 C28 1.414(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.406(4) . ?
C28 H28 0.9500 . ?
C29 H29 0.9500 . ?
C30 C34 1.366(5) . ?
C30 C31 1.394(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.379(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.353(5) . ?
C33 H33 0.9500 . ?
C34 H34 0.9500 . ?

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
C31 Fe1 C30 40.47(15) . . ?
C31 Fe1 C34 67.14(15) . . ?
C30 Fe1 C34 39.56(15) . . ?
C31 Fe1 C32 40.55(14) . . ?
C30 Fe1 C32 67.58(14) . . ?
C34 Fe1 C32 66.73(14) . . ?
C31 Fe1 C33 67.12(13) . . ?
C30 Fe1 C33 66.38(15) . . ?
C34 Fe1 C33 39.05(14) . . ?
C32 Fe1 C33 39.81(13) . . ?
C31 Fe1 C26 109.44(12) . . ?
C30 Fe1 C26 114.46(14) . . ?
C34 Fe1 C26 145.05(15) . . ?
C32 Fe1 C26 134.52(13) . . ?
C33 Fe1 C26 174.10(14) . . ?
C31 Fe1 C27 114.79(14) . . ?
C30 Fe1 C27 145.51(18) . . ?
C34 Fe1 C27 173.84(16) . . ?
C32 Fe1 C27 110.57(12) . . ?
C33 Fe1 C27 135.44(14) . . ?
C26 Fe1 C27 40.76(10) . . ?
C31 Fe1 C29 173.18(16) . . ?
C30 Fe1 C29 133.70(16) . . ?
C34 Fe1 C29 110.45(13) . . ?
C32 Fe1 C29 145.27(14) . . ?
C33 Fe1 C29 115.40(12) . . ?
C26 Fe1 C29 68.60(10) . . ?
C27 Fe1 C29 68.32(11) . . ?
C31 Fe1 C28 145.71(17) . . ?
C30 Fe1 C28 173.03(18) . . ?
C34 Fe1 C28 134.65(16) . . ?
C32 Fe1 C28 115.33(13) . . ?
C33 Fe1 C28 111.39(13) . . ?
C26 Fe1 C28 68.49(11) . . ?
C27 Fe1 C28 40.64(11) . . ?
C29 Fe1 C28 40.42(10) . . ?
C31 Fe1 C25 133.19(14) . . ?
C30 Fe1 C25 108.78(12) . . ?
C34 Fe1 C25 114.31(13) . . ?
C32 Fe1 C25 173.42(13) . . ?
C33 Fe1 C25 144.77(13) . . ?
C26 Fe1 C25 41.07(9) . . ?
C27 Fe1 C25 69.05(10) . . ?
C29 Fe1 C25 41.15(9) . . ?
C28 Fe1 C25 68.95(10) . . ?
C2 C1 C19 179.2(3) . . ?
C1 C2 C3 177.7(3) . . ?
C4 C3 C16 119.6(2) . . ?
C4 C3 C2 118.9(2) . . ?
C16 C3 C2 121.5(2) . . ?
C5 C4 C3 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 121.1(2) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C5 C6 C17 119.0(2) . . ?
C5 C6 C7 122.0(2) . . ?
C17 C6 C7 119.0(2) . . ?
C8 C7 C6 121.2(3) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 121.9(3) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 H8 119.0 . . ?
C10 C9 C8 123.2(3) . . ?
C10 C9 C18 118.4(3) . . ?
C8 C9 C18 118.4(3) . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 121.0(3) . . ?
C10 C11 H11 119.5 . . ?
C12 C11 H11 119.5 . . ?
C11 C12 C13 120.4(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C18 119.0(3) . . ?
C12 C13 C14 122.9(3) . . ?
C18 C13 C14 118.1(2) . . ?
C15 C14 C13 121.6(3) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 121.7(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C3 C16 C17 119.1(2) . . ?
C3 C16 C15 122.6(2) . . ?
C17 C16 C15 118.2(2) . . ?
C6 C17 C16 120.2(2) . . ?
C6 C17 C18 119.6(2) . . ?
C16 C17 C18 120.1(2) . . ?
C13 C18 C17 120.3(2) . . ?
C13 C18 C9 119.8(3) . . ?
C17 C18 C9 119.8(2) . . ?
C24 C19 C20 119.0(2) . . ?
C24 C19 C1 120.5(2) . . ?
C20 C19 C1 120.6(2) . . ?
C21 C20 C19 119.4(3) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.2(2) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 121.0(2) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 H22 119.5 . . ?
C24 C23 C22 117.4(2) . . ?
C24 C23 C25 121.0(2) . . ?
C22 C23 C25 121.5(2) . . ?
C19 C24 C23 122.0(2) . . ?
C19 C24 H24 119.0 . . ?
C23 C24 H24 119.0 . . ?
C26 C25 C29 106.4(2) . . ?
C26 C25 C23 127.0(2) . . ?
C29 C25 C23 126.6(2) . . ?
C26 C25 Fe1 69.10(13) . . ?
C29 C25 Fe1 69.18(13) . . ?
C23 C25 Fe1 126.15(15) . . ?
C27 C26 C25 108.6(2) . . ?
C27 C26 Fe1 69.74(14) . . ?
C25 C26 Fe1 69.82(13) . . ?
C27 C26 H26 125.7 . . ?
C25 C26 H26 125.7 . . ?
Fe1 C26 H26 126.3 . . ?
C28 C27 C26 108.1(2) . . ?
C28 C27 Fe1 69.89(15) . . ?
C26 C27 Fe1 69.50(14) . . ?
C28 C27 H27 126.0 . . ?
C26 C27 H27 126.0 . . ?
Fe1 C27 H27 126.2 . . ?
C29 C28 C27 108.1(2) . . ?
C29 C28 Fe1 69.58(14) . . ?
C27 C28 Fe1 69.47(14) . . ?
C29 C28 H28 126.0 . . ?
C27 C28 H28 126.0 . . ?
Fe1 C28 H28 126.6 . . ?
C28 C29 C25 108.8(2) . . ?
C28 C29 Fe1 70.00(14) . . ?
C25 C29 Fe1 69.67(12) . . ?
C28 C29 H29 125.6 . . ?
C25 C29 H29 125.6 . . ?
Fe1 C29 H29 126.3 . . ?
C34 C30 C31 107.8(3) . . ?
C34 C30 Fe1 70.31(19) . . ?
C31 C30 Fe1 69.70(18) . . ?
C34 C30 H30 126.1 . . ?
C31 C30 H30 126.1 . . ?
Fe1 C30 H30 125.5 . . ?
C30 C31 C32 107.1(3) . . ?
C30 C31 Fe1 69.83(17) . . ?
C32 C31 Fe1 70.03(16) . . ?
C30 C31 H31 126.5 . . ?
C32 C31 H31 126.5 . . ?
Fe1 C31 H31 125.3 . . ?
C33 C32 C31 107.1(3) . . ?
C33 C32 Fe1 70.34(17) . . ?
C31 C32 Fe1 69.42(17) . . ?
C33 C32 H32 126.4 . . ?
C31 C32 H32 126.4 . . ?
Fe1 C32 H32 125.4 . . ?
C34 C33 C32 108.9(3) . . ?
C34 C33 Fe1 70.07(18) . . ?
C32 C33 Fe1 69.86(17) . . ?
C34 C33 H33 125.6 . . ?
C32 C33 H33 125.6 . . ?
Fe1 C33 H33 126.1 . . ?
C33 C34 C30 109.1(3) . . ?
C33 C34 Fe1 70.89(18) . . ?
C30 C34 Fe1 70.13(19) . . ?
C33 C34 H34 125.4 . . ?
C30 C34 H34 125.4 . . ?
Fe1 C34 H34 125.1 . . ?

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
C19 C1 C2 C3 -19(29) . . . . ?
C1 C2 C3 C4 -7(7) . . . . ?
C1 C2 C3 C16 174(100) . . . . ?
C16 C3 C4 C5 -0.2(4) . . . . ?
C2 C3 C4 C5 -179.5(2) . . . . ?
C3 C4 C5 C6 0.0(4) . . . . ?
C4 C5 C6 C17 0.6(4) . . . . ?
C4 C5 C6 C7 -179.9(2) . . . . ?
C5 C6 C7 C8 -178.3(2) . . . . ?
C17 C6 C7 C8 1.2(4) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C7 C8 C9 C10 178.3(3) . . . . ?
C7 C8 C9 C18 -1.4(4) . . . . ?
C8 C9 C10 C11 -178.9(3) . . . . ?
C18 C9 C10 C11 0.7(4) . . . . ?
C9 C10 C11 C12 -0.8(5) . . . . ?
C10 C11 C12 C13 0.6(5) . . . . ?
C11 C12 C13 C18 -0.3(4) . . . . ?
C11 C12 C13 C14 178.5(3) . . . . ?
C12 C13 C14 C15 -178.7(3) . . . . ?
C18 C13 C14 C15 0.2(4) . . . . ?
C13 C14 C15 C16 0.2(4) . . . . ?
C4 C3 C16 C17 -0.2(3) . . . . ?
C2 C3 C16 C17 179.0(2) . . . . ?
C4 C3 C16 C15 -177.6(2) . . . . ?
C2 C3 C16 C15 1.6(4) . . . . ?
C14 C15 C16 C3 177.8(2) . . . . ?
C14 C15 C16 C17 0.4(4) . . . . ?
C5 C6 C17 C16 -1.1(3) . . . . ?
C7 C6 C17 C16 179.5(2) . . . . ?
C5 C6 C17 C18 178.6(2) . . . . ?
C7 C6 C17 C18 -0.9(3) . . . . ?
C3 C16 C17 C6 0.9(3) . . . . ?
C15 C16 C17 C6 178.4(2) . . . . ?
C3 C16 C17 C18 -178.8(2) . . . . ?
C15 C16 C17 C18 -1.2(3) . . . . ?
C12 C13 C18 C17 177.9(2) . . . . ?
C14 C13 C18 C17 -1.1(4) . . . . ?
C12 C13 C18 C9 0.3(4) . . . . ?
C14 C13 C18 C9 -178.6(2) . . . . ?
C6 C17 C18 C13 -178.0(2) . . . . ?
C16 C17 C18 C13 1.6(3) . . . . ?
C6 C17 C18 C9 -0.5(3) . . . . ?
C16 C17 C18 C9 179.1(2) . . . . ?
C10 C9 C18 C13 -0.5(4) . . . . ?
C8 C9 C18 C13 179.1(2) . . . . ?
C10 C9 C18 C17 -178.0(2) . . . . ?
C8 C9 C18 C17 1.6(3) . . . . ?
C2 C1 C19 C24 -112(24) . . . . ?
C2 C1 C19 C20 67(25) . . . . ?
C24 C19 C20 C21 1.1(4) . . . . ?
C1 C19 C20 C21 -178.3(3) . . . . ?
C19 C20 C21 C22 -1.0(4) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 C24 1.3(4) . . . . ?
C21 C22 C23 C25 -177.4(2) . . . . ?
C20 C19 C24 C23 0.0(3) . . . . ?
C1 C19 C24 C23 179.4(2) . . . . ?
C22 C23 C24 C19 -1.2(3) . . . . ?
C25 C23 C24 C19 177.6(2) . . . . ?
C24 C23 C25 C26 3.8(3) . . . . ?
C22 C23 C25 C26 -177.5(2) . . . . ?
C24 C23 C25 C29 -176.7(2) . . . . ?
C22 C23 C25 C29 2.0(3) . . . . ?
C24 C23 C25 Fe1 93.7(2) . . . . ?
C22 C23 C25 Fe1 -87.6(3) . . . . ?
C31 Fe1 C25 C26 67.5(2) . . . . ?
C30 Fe1 C25 C26 106.0(2) . . . . ?
C34 Fe1 C25 C26 148.27(19) . . . . ?
C32 Fe1 C25 C26 50.6(10) . . . . ?
C33 Fe1 C25 C26 -178.6(2) . . . . ?
C27 Fe1 C25 C26 -37.34(14) . . . . ?
C29 Fe1 C25 C26 -118.0(2) . . . . ?
C28 Fe1 C25 C26 -81.01(16) . . . . ?
C31 Fe1 C25 C29 -174.5(2) . . . . ?
C30 Fe1 C25 C29 -136.0(2) . . . . ?
C34 Fe1 C25 C29 -93.8(2) . . . . ?
C32 Fe1 C25 C29 168.5(10) . . . . ?
C33 Fe1 C25 C29 -60.7(3) . . . . ?
C26 Fe1 C25 C29 118.0(2) . . . . ?
C27 Fe1 C25 C29 80.63(16) . . . . ?
C28 Fe1 C25 C29 36.95(16) . . . . ?
C31 Fe1 C25 C23 -53.7(3) . . . . ?
C30 Fe1 C25 C23 -15.3(3) . . . . ?
C34 Fe1 C25 C23 27.0(3) . . . . ?
C32 Fe1 C25 C23 -70.7(11) . . . . ?
C33 Fe1 C25 C23 60.1(3) . . . . ?
C26 Fe1 C25 C23 -121.2(2) . . . . ?
C27 Fe1 C25 C23 -158.6(2) . . . . ?
C29 Fe1 C25 C23 120.8(3) . . . . ?
C28 Fe1 C25 C23 157.7(2) . . . . ?
C29 C25 C26 C27 -0.2(3) . . . . ?
C23 C25 C26 C27 179.4(2) . . . . ?
Fe1 C25 C26 C27 59.15(16) . . . . ?
C29 C25 C26 Fe1 -59.39(15) . . . . ?
C23 C25 C26 Fe1 120.2(2) . . . . ?
C31 Fe1 C26 C27 105.8(2) . . . . ?
C30 Fe1 C26 C27 149.2(2) . . . . ?
C34 Fe1 C26 C27 -176.6(2) . . . . ?
C32 Fe1 C26 C27 67.3(2) . . . . ?
C33 Fe1 C26 C27 52.4(13) . . . . ?
C29 Fe1 C26 C27 -81.20(17) . . . . ?
C28 Fe1 C26 C27 -37.62(16) . . . . ?
C25 Fe1 C26 C27 -119.8(2) . . . . ?
C31 Fe1 C26 C25 -134.4(2) . . . . ?
C30 Fe1 C26 C25 -90.9(2) . . . . ?
C34 Fe1 C26 C25 -56.8(3) . . . . ?
C32 Fe1 C26 C25 -172.87(18) . . . . ?
C33 Fe1 C26 C25 172.2(12) . . . . ?
C27 Fe1 C26 C25 119.8(2) . . . . ?
C29 Fe1 C26 C25 38.63(14) . . . . ?
C28 Fe1 C26 C25 82.21(16) . . . . ?
C25 C26 C27 C28 0.3(3) . . . . ?
Fe1 C26 C27 C28 59.46(18) . . . . ?
C25 C26 C27 Fe1 -59.20(16) . . . . ?
C31 Fe1 C27 C28 149.2(2) . . . . ?
C30 Fe1 C27 C28 -174.6(2) . . . . ?
C34 Fe1 C27 C28 42.3(12) . . . . ?
C32 Fe1 C27 C28 105.3(2) . . . . ?
C33 Fe1 C27 C28 67.4(2) . . . . ?
C26 Fe1 C27 C28 -119.3(2) . . . . ?
C29 Fe1 C27 C28 -37.37(16) . . . . ?
C25 Fe1 C27 C28 -81.69(17) . . . . ?
C31 Fe1 C27 C26 -91.5(2) . . . . ?
C30 Fe1 C27 C26 -55.3(3) . . . . ?
C34 Fe1 C27 C26 161.6(11) . . . . ?
C32 Fe1 C27 C26 -135.36(18) . . . . ?
C33 Fe1 C27 C26 -173.34(17) . . . . ?
C29 Fe1 C27 C26 81.94(16) . . . . ?
C28 Fe1 C27 C26 119.3(2) . . . . ?
C25 Fe1 C27 C26 37.61(14) . . . . ?
C26 C27 C28 C29 -0.2(3) . . . . ?
Fe1 C27 C28 C29 59.05(18) . . . . ?
C26 C27 C28 Fe1 -59.22(17) . . . . ?
C31 Fe1 C28 C29 -175.1(2) . . . . ?
C30 Fe1 C28 C29 34.5(11) . . . . ?
C34 Fe1 C28 C29 66.3(2) . . . . ?
C32 Fe1 C28 C29 147.84(18) . . . . ?
C33 Fe1 C28 C29 104.51(19) . . . . ?
C26 Fe1 C28 C29 -81.83(16) . . . . ?
C27 Fe1 C28 C29 -119.6(2) . . . . ?
C25 Fe1 C28 C29 -37.60(15) . . . . ?
C31 Fe1 C28 C27 -55.5(3) . . . . ?
C30 Fe1 C28 C27 154.1(10) . . . . ?
C34 Fe1 C28 C27 -174.2(2) . . . . ?
C32 Fe1 C28 C27 -92.6(2) . . . . ?
C33 Fe1 C28 C27 -135.93(19) . . . . ?
C26 Fe1 C28 C27 37.73(16) . . . . ?
C29 Fe1 C28 C27 119.6(2) . . . . ?
C25 Fe1 C28 C27 81.96(17) . . . . ?
C27 C28 C29 C25 0.0(3) . . . . ?
Fe1 C28 C29 C25 59.01(16) . . . . ?
C27 C28 C29 Fe1 -58.98(18) . . . . ?
C26 C25 C29 C28 0.1(3) . . . . ?
C23 C25 C29 C28 -179.5(2) . . . . ?
Fe1 C25 C29 C28 -59.21(17) . . . . ?
C26 C25 C29 Fe1 59.34(15) . . . . ?
C23 C25 C29 Fe1 -120.3(2) . . . . ?
C31 Fe1 C29 C28 156.0(10) . . . . ?
C30 Fe1 C29 C28 -174.5(2) . . . . ?
C34 Fe1 C29 C28 -136.0(2) . . . . ?
C32 Fe1 C29 C28 -57.6(3) . . . . ?
C33 Fe1 C29 C28 -93.7(2) . . . . ?
C26 Fe1 C29 C28 81.54(17) . . . . ?
C27 Fe1 C29 C28 37.56(16) . . . . ?
C25 Fe1 C29 C28 120.1(2) . . . . ?
C31 Fe1 C29 C25 35.9(11) . . . . ?
C30 Fe1 C29 C25 65.4(2) . . . . ?
C34 Fe1 C29 C25 103.9(2) . . . . ?
C32 Fe1 C29 C25 -177.7(2) . . . . ?
C33 Fe1 C29 C25 146.17(18) . . . . ?
C26 Fe1 C29 C25 -38.56(14) . . . . ?
C27 Fe1 C29 C25 -82.53(16) . . . . ?
C28 Fe1 C29 C25 -120.1(2) . . . . ?
C31 Fe1 C30 C34 -118.6(3) . . . . ?
C32 Fe1 C30 C34 -80.1(2) . . . . ?
C33 Fe1 C30 C34 -36.7(2) . . . . ?
C26 Fe1 C30 C34 149.7(2) . . . . ?
C27 Fe1 C30 C34 -174.2(2) . . . . ?
C29 Fe1 C30 C34 66.5(3) . . . . ?
C28 Fe1 C30 C34 36.0(11) . . . . ?
C25 Fe1 C30 C34 105.7(2) . . . . ?
C34 Fe1 C30 C31 118.6(3) . . . . ?
C32 Fe1 C30 C31 38.5(2) . . . . ?
C33 Fe1 C30 C31 81.9(2) . . . . ?
C26 Fe1 C30 C31 -91.7(2) . . . . ?
C27 Fe1 C30 C31 -55.6(3) . . . . ?
C29 Fe1 C30 C31 -174.84(19) . . . . ?
C28 Fe1 C30 C31 154.6(10) . . . . ?
C25 Fe1 C30 C31 -135.7(2) . . . . ?
C34 C30 C31 C32 -0.2(3) . . . . ?
Fe1 C30 C31 C32 -60.4(2) . . . . ?
C34 C30 C31 Fe1 60.3(2) . . . . ?
C34 Fe1 C31 C30 -37.4(2) . . . . ?
C32 Fe1 C31 C30 -117.8(3) . . . . ?
C33 Fe1 C31 C30 -79.9(2) . . . . ?
C26 Fe1 C31 C30 105.2(2) . . . . ?
C27 Fe1 C31 C30 149.0(2) . . . . ?
C29 Fe1 C31 C30 33.2(11) . . . . ?
C28 Fe1 C31 C30 -174.7(2) . . . . ?
C25 Fe1 C31 C30 65.2(3) . . . . ?
C30 Fe1 C31 C32 117.8(3) . . . . ?
C34 Fe1 C31 C32 80.4(2) . . . . ?
C33 Fe1 C31 C32 37.9(2) . . . . ?
C26 Fe1 C31 C32 -137.0(2) . . . . ?
C27 Fe1 C31 C32 -93.2(2) . . . . ?
C29 Fe1 C31 C32 151.0(9) . . . . ?
C28 Fe1 C31 C32 -56.9(3) . . . . ?
C25 Fe1 C31 C32 -177.06(18) . . . . ?
C30 C31 C32 C33 -0.2(3) . . . . ?
Fe1 C31 C32 C33 -60.5(2) . . . . ?
C30 C31 C32 Fe1 60.3(2) . . . . ?
C31 Fe1 C32 C33 117.9(3) . . . . ?
C30 Fe1 C32 C33 79.5(2) . . . . ?
C34 Fe1 C32 C33 36.4(2) . . . . ?
C26 Fe1 C32 C33 -177.6(2) . . . . ?
C27 Fe1 C32 C33 -137.6(2) . . . . ?
C29 Fe1 C32 C33 -56.3(3) . . . . ?
C28 Fe1 C32 C33 -93.6(2) . . . . ?
C25 Fe1 C32 C33 137.0(10) . . . . ?
C30 Fe1 C32 C31 -38.4(2) . . . . ?
C34 Fe1 C32 C31 -81.5(2) . . . . ?
C33 Fe1 C32 C31 -117.9(3) . . . . ?
C26 Fe1 C32 C31 64.4(3) . . . . ?
C27 Fe1 C32 C31 104.5(2) . . . . ?
C29 Fe1 C32 C31 -174.2(2) . . . . ?
C28 Fe1 C32 C31 148.5(2) . . . . ?
C25 Fe1 C32 C31 19.1(11) . . . . ?
C31 C32 C33 C34 0.6(3) . . . . ?
Fe1 C32 C33 C34 -59.4(2) . . . . ?
C31 C32 C33 Fe1 60.0(2) . . . . ?
C31 Fe1 C33 C34 81.4(2) . . . . ?
C30 Fe1 C33 C34 37.2(2) . . . . ?
C32 Fe1 C33 C34 120.0(3) . . . . ?
C26 Fe1 C33 C34 136.6(12) . . . . ?
C27 Fe1 C33 C34 -175.9(2) . . . . ?
C29 Fe1 C33 C34 -91.6(2) . . . . ?
C28 Fe1 C33 C34 -135.7(2) . . . . ?
C25 Fe1 C33 C34 -52.2(3) . . . . ?
C31 Fe1 C33 C32 -38.6(2) . . . . ?
C30 Fe1 C33 C32 -82.8(2) . . . . ?
C34 Fe1 C33 C32 -120.0(3) . . . . ?
C26 Fe1 C33 C32 16.6(14) . . . . ?
C27 Fe1 C33 C32 64.1(3) . . . . ?
C29 Fe1 C33 C32 148.4(2) . . . . ?
C28 Fe1 C33 C32 104.3(2) . . . . ?
C25 Fe1 C33 C32 -172.2(2) . . . . ?
C32 C33 C34 C30 -0.7(4) . . . . ?
Fe1 C33 C34 C30 -60.0(2) . . . . ?
C32 C33 C34 Fe1 59.2(2) . . . . ?
C31 C30 C34 C33 0.6(4) . . . . ?
Fe1 C30 C34 C33 60.4(2) . . . . ?
C31 C30 C34 Fe1 -59.9(2) . . . . ?
C31 Fe1 C34 C33 -81.4(2) . . . . ?
C30 Fe1 C34 C33 -119.6(3) . . . . ?
C32 Fe1 C34 C33 -37.1(2) . . . . ?
C26 Fe1 C34 C33 -172.9(2) . . . . ?
C27 Fe1 C34 C33 28.1(13) . . . . ?
C29 Fe1 C34 C33 105.5(2) . . . . ?
C28 Fe1 C34 C33 66.2(3) . . . . ?
C25 Fe1 C34 C33 149.98(19) . . . . ?
C31 Fe1 C34 C30 38.2(2) . . . . ?
C32 Fe1 C34 C30 82.5(2) . . . . ?
C33 Fe1 C34 C30 119.6(3) . . . . ?
C26 Fe1 C34 C30 -53.4(3) . . . . ?
C27 Fe1 C34 C30 147.7(11) . . . . ?
C29 Fe1 C34 C30 -134.9(2) . . . . ?
C28 Fe1 C34 C30 -174.3(2) . . . . ?
C25 Fe1 C34 C30 -90.4(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.256
_refine_diff_density_min         -0.259
_refine_diff_density_rms         0.039
