# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4a

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C12 H15 Fe P'
_chemical_formula_weight         246.06

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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                   14.330(6)
_cell_length_b                   7.584(3)
_cell_length_c                   10.513(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.029(16)
_cell_angle_gamma                90
_cell_volume                     1133.9(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7670
_cell_measurement_theta_min      2.86
_cell_measurement_theta_max      28.01
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_F_000             512
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.580
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.428
_shelx_estimated_absorpt_T_min   0.491
_shelx_estimated_absorpt_T_max   0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6393
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21560
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.432
_diffrn_reflns_theta_max         29.313
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2905
_reflns_number_gt                2016
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SIR92
_computing_structure_refinement  SHELXL-2013
_computing_molecular_graphics    XP
_computing_publication_material  cif2tables.py

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0576P)²+1.7205P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2905
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0398
_refine_ls_wR_factor_ref         0.1315
_refine_ls_wR_factor_gt          0.1025
_refine_ls_goodness_of_fit_ref   1.120
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.82664(3) -0.00112(5) 0.11223(3) 0.01820(14) Uani 1 1 d . . . . .
C1 C 0.7791(4) -0.0833(6) 0.2780(4) 0.0563(13) Uani 1 1 d . . . . .
H1A H 0.7334 -0.0183 0.3254 0.068 Uiso 1 1 calc R U . . .
C2 C 0.7561(3) -0.2041(7) 0.1826(5) 0.0639(15) Uani 1 1 d . . . . .
H2A H 0.6909 -0.2432 0.1496 0.077 Uiso 1 1 calc R U . . .
C3 C 0.8389(5) -0.2651(5) 0.1400(4) 0.0687(18) Uani 1 1 d . . . . .
H3A H 0.8438 -0.3564 0.0725 0.082 Uiso 1 1 calc R U . . .
C4 C 0.9145(3) -0.1773(6) 0.2125(4) 0.0563(13) Uani 1 1 d . . . . .
H4A H 0.9829 -0.1941 0.2062 0.068 Uiso 1 1 calc R U . . .
C5 C 0.8747(4) -0.0657(5) 0.2977(3) 0.0534(12) Uani 1 1 d . . . . .
H5A H 0.9105 0.0143 0.3618 0.064 Uiso 1 1 calc R U . . .
C6 C 0.7564(3) 0.0807(6) -0.0578(4) 0.0468(11) Uani 1 1 d . . . . .
H6A H 0.7034 0.0172 -0.1092 0.056 Uiso 1 1 calc R U . A 1
C7 C 0.8539(3) 0.0594(5) -0.0692(3) 0.0329(8) Uani 1 1 d . . . . .
H7A H 0.8816 -0.0212 -0.1299 0.039 Uiso 1 1 calc R U . . .
C8 C 0.9038(2) 0.1742(5) 0.0205(3) 0.0329(8) Uani 1 1 d . . . . .
H8A H 0.9737 0.1884 0.0352 0.040 Uiso 1 1 calc R U . . .
C9 C 0.8384(3) 0.2641(4) 0.0860(3) 0.0414(10) Uani 1 1 d . . . . .
H9A H 0.8545 0.3525 0.1558 0.050 Uiso 1 1 calc R U . B 1
C10 C 0.7477(3) 0.2095(5) 0.0394(4) 0.0472(11) Uani 0.680(10) 1 d . . P C 1
C11 C 0.6657(4) 0.2992(7) 0.0963(5) 0.0315(15) Uani 0.680(10) 1 d . . P C 1
H11A H 0.6842 0.3222 0.1886 0.038 Uiso 0.680(10) 1 calc R U P C 1
H11B H 0.6515 0.4137 0.0531 0.038 Uiso 0.680(10) 1 calc R U P C 1
C12 C 0.5789(4) 0.1834(8) 0.0794(6) 0.0417(16) Uani 0.680(10) 1 d . . P C 1
H12A H 0.5941 0.0663 0.1180 0.050 Uiso 0.680(10) 1 calc R U P C 1
H12B H 0.5580 0.1665 -0.0131 0.050 Uiso 0.680(10) 1 calc R U P C 1
P1 P 0.48140(9) 0.2879(2) 0.15816(17) 0.0772(5) Uani 0.680(10) 1 d . . P C 1
H12 H 0.4679 0.3787 0.0910 0.116 Uiso 0.680(10) 1 d R U P C 1
H13 H 0.4670 0.1901 0.1290 0.116 Uiso 0.680(10) 1 d R U P C 1
C10B C 0.7477(3) 0.2095(5) 0.0394(4) 0.0472(11) Uani 0.320(10) 1 d . . P C 2
C11B C 0.6300(8) 0.1983(16) 0.0223(11) 0.037(3) Uani 0.320(10) 1 d . . P C 2
H11C H 0.6014 0.2713 -0.0503 0.044 Uiso 0.320(10) 1 calc R U P C 2
H11D H 0.6073 0.0753 0.0108 0.044 Uiso 0.320(10) 1 calc R U P C 2
C12B C 0.6115(8) 0.2727(18) 0.1489(12) 0.040(3) Uani 0.320(10) 1 d . . P C 2
H12C H 0.6399 0.3915 0.1601 0.048 Uiso 0.320(10) 1 calc R U P C 2
H12D H 0.6411 0.1965 0.2189 0.048 Uiso 0.320(10) 1 calc R U P C 2
P1B P 0.48140(9) 0.2879(2) 0.15816(17) 0.0772(5) Uani 0.320(10) 1 d . . P C 2
H12E H 0.4672 0.3785 0.0895 0.116 Uiso 0.320(10) 1 d R U P C 2
H13F H 0.4663 0.1899 0.1275 0.116 Uiso 0.320(10) 1 d R U P C 2


_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 C3 2.028(4) . ?
Fe1 C2 2.030(4) . ?
Fe1 C6 2.038(3) . ?
Fe1 C4 2.038(4) . ?
Fe1 C9 2.040(3) . ?
Fe1 C1 2.044(4) . ?
Fe1 C8 2.045(3) . ?
Fe1 C7 2.046(3) . ?
Fe1 C5 2.046(3) . ?
Fe1 C10 2.051(3) . ?
C1 C5 1.367(7) . ?
C1 C2 1.368(7) . ?
C1 H1A 1.0000 . ?
C2 C3 1.397(7) . ?
C2 H2A 1.0000 . ?
C3 C4 1.413(7) . ?
C3 H3A 1.0000 . ?
C4 C5 1.402(7) . ?
C4 H4A 1.0000 . ?
C5 H5A 1.0000 . ?
C6 C7 1.425(5) . ?
C6 C10 1.430(6) . ?
C6 H6A 1.0000 . ?
C7 C8 1.412(5) . ?
C7 H7A 1.0000 . ?
C8 C9 1.406(5) . ?
C8 H8A 1.0000 . ?
C9 C10 1.396(6) . ?
C9 H9A 1.0000 . ?
C10 C11 1.540(6) . ?
C11 C12 1.516(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 P1 1.883(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
P1 H12 0.9885 . ?
P1 H13 0.8191 . ?
C11B C12B 1.499(17) . ?
C11B H11C 0.9900 . ?
C11B H11D 0.9900 . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?

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
C3 Fe1 C2 40.3(2) . . ?
C3 Fe1 C6 116.86(18) . . ?
C2 Fe1 C6 109.65(16) . . ?
C3 Fe1 C4 40.7(2) . . ?
C2 Fe1 C4 67.55(18) . . ?
C6 Fe1 C4 149.4(2) . . ?
C3 Fe1 C9 170.3(2) . . ?
C2 Fe1 C9 148.2(2) . . ?
C6 Fe1 C9 67.75(16) . . ?
C4 Fe1 C9 131.3(2) . . ?
C3 Fe1 C1 66.92(18) . . ?
C2 Fe1 C1 39.2(2) . . ?
C6 Fe1 C1 131.33(19) . . ?
C4 Fe1 C1 66.95(16) . . ?
C9 Fe1 C1 117.23(17) . . ?
C3 Fe1 C8 131.9(2) . . ?
C2 Fe1 C8 170.7(2) . . ?
C6 Fe1 C8 68.02(14) . . ?
C4 Fe1 C8 109.54(16) . . ?
C9 Fe1 C8 40.25(15) . . ?
C1 Fe1 C8 148.87(19) . . ?
C3 Fe1 C7 109.46(15) . . ?
C2 Fe1 C7 132.09(19) . . ?
C6 Fe1 C7 40.84(16) . . ?
C4 Fe1 C7 116.96(16) . . ?
C9 Fe1 C7 67.93(14) . . ?
C1 Fe1 C7 169.99(19) . . ?
C8 Fe1 C7 40.40(14) . . ?
C3 Fe1 C5 67.26(17) . . ?
C2 Fe1 C5 66.18(18) . . ?
C6 Fe1 C5 168.9(2) . . ?
C4 Fe1 C5 40.16(19) . . ?
C9 Fe1 C5 109.92(16) . . ?
C1 Fe1 C5 39.06(19) . . ?
C8 Fe1 C5 117.79(16) . . ?
C7 Fe1 C5 149.53(19) . . ?
C3 Fe1 C10 148.9(2) . . ?
C2 Fe1 C10 116.73(19) . . ?
C6 Fe1 C10 40.94(18) . . ?
C4 Fe1 C10 168.8(2) . . ?
C9 Fe1 C10 39.90(17) . . ?
C1 Fe1 C10 109.24(16) . . ?
C8 Fe1 C10 67.87(15) . . ?
C7 Fe1 C10 68.67(14) . . ?
C5 Fe1 C10 130.42(19) . . ?
C5 C1 C2 108.9(4) . . ?
C5 C1 Fe1 70.6(2) . . ?
C2 C1 Fe1 69.8(2) . . ?
C5 C1 H1A 125.5 . . ?
C2 C1 H1A 125.5 . . ?
Fe1 C1 H1A 125.5 . . ?
C1 C2 C3 108.6(4) . . ?
C1 C2 Fe1 70.9(2) . . ?
C3 C2 Fe1 69.8(2) . . ?
C1 C2 H2A 125.7 . . ?
C3 C2 H2A 125.7 . . ?
Fe1 C2 H2A 125.7 . . ?
C2 C3 C4 107.2(4) . . ?
C2 C3 Fe1 70.0(2) . . ?
C4 C3 Fe1 70.1(2) . . ?
C2 C3 H3A 126.4 . . ?
C4 C3 H3A 126.4 . . ?
Fe1 C3 H3A 126.4 . . ?
C5 C4 C3 106.5(4) . . ?
C5 C4 Fe1 70.2(2) . . ?
C3 C4 Fe1 69.3(2) . . ?
C5 C4 H4A 126.7 . . ?
C3 C4 H4A 126.7 . . ?
Fe1 C4 H4A 126.7 . . ?
C1 C5 C4 108.8(4) . . ?
C1 C5 Fe1 70.4(2) . . ?
C4 C5 Fe1 69.6(2) . . ?
C1 C5 H5A 125.6 . . ?
C4 C5 H5A 125.6 . . ?
Fe1 C5 H5A 125.6 . . ?
C7 C6 C10 108.1(3) . . ?
C7 C6 Fe1 69.87(18) . . ?
C10 C6 Fe1 70.0(2) . . ?
C7 C6 H6A 126.0 . . ?
C10 C6 H6A 126.0 . . ?
Fe1 C6 H6A 126.0 . . ?
C8 C7 C6 107.2(3) . . ?
C8 C7 Fe1 69.77(17) . . ?
C6 C7 Fe1 69.29(18) . . ?
C8 C7 H7A 126.4 . . ?
C6 C7 H7A 126.4 . . ?
Fe1 C7 H7A 126.4 . . ?
C9 C8 C7 108.2(3) . . ?
C9 C8 Fe1 69.68(19) . . ?
C7 C8 Fe1 69.83(18) . . ?
C9 C8 H8A 125.9 . . ?
C7 C8 H8A 125.9 . . ?
Fe1 C8 H8A 125.9 . . ?
C10 C9 C8 109.4(3) . . ?
C10 C9 Fe1 70.5(2) . . ?
C8 C9 Fe1 70.07(19) . . ?
C10 C9 H9A 125.3 . . ?
C8 C9 H9A 125.3 . . ?
Fe1 C9 H9A 125.3 . . ?
C9 C10 C6 107.1(3) . . ?
C9 C10 C11 117.0(4) . . ?
C6 C10 C11 135.8(4) . . ?
C9 C10 Fe1 69.6(2) . . ?
C6 C10 Fe1 69.1(2) . . ?
C11 C10 Fe1 127.7(3) . . ?
C12 C11 C10 110.7(4) . . ?
C12 C11 H11A 109.5 . . ?
C10 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
C11 C12 P1 110.3(4) . . ?
C11 C12 H12A 109.6 . . ?
P1 C12 H12A 109.6 . . ?
C11 C12 H12B 109.6 . . ?
P1 C12 H12B 109.6 . . ?
H12A C12 H12B 108.1 . . ?
C12 P1 H12 94.0 . . ?
C12 P1 H13 67.7 . . ?
H12 P1 H13 110.2 . . ?
C12B C11B H11C 111.8 . . ?
C12B C11B H11D 111.8 . . ?
H11C C11B H11D 109.5 . . ?
C11B C12B H12C 109.5 . . ?
C11B C12B H12D 109.5 . . ?
H12C C12B H12D 108.1 . . ?

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
C5 C1 C2 C3 -0.1(4) . . . . ?
Fe1 C1 C2 C3 59.9(3) . . . . ?
C5 C1 C2 Fe1 -60.0(3) . . . . ?
C1 C2 C3 C4 -0.1(4) . . . . ?
Fe1 C2 C3 C4 60.5(3) . . . . ?
C1 C2 C3 Fe1 -60.6(3) . . . . ?
C2 C3 C4 C5 0.3(4) . . . . ?
Fe1 C3 C4 C5 60.7(3) . . . . ?
C2 C3 C4 Fe1 -60.4(3) . . . . ?
C2 C1 C5 C4 0.3(4) . . . . ?
Fe1 C1 C5 C4 -59.2(3) . . . . ?
C2 C1 C5 Fe1 59.5(3) . . . . ?
C3 C4 C5 C1 -0.4(4) . . . . ?
Fe1 C4 C5 C1 59.7(3) . . . . ?
C3 C4 C5 Fe1 -60.1(2) . . . . ?
C10 C6 C7 C8 0.1(4) . . . . ?
Fe1 C6 C7 C8 -59.7(2) . . . . ?
C10 C6 C7 Fe1 59.8(2) . . . . ?
C6 C7 C8 C9 0.1(4) . . . . ?
Fe1 C7 C8 C9 -59.3(2) . . . . ?
C6 C7 C8 Fe1 59.4(2) . . . . ?
C7 C8 C9 C10 -0.3(4) . . . . ?
Fe1 C8 C9 C10 -59.7(2) . . . . ?
C7 C8 C9 Fe1 59.4(2) . . . . ?
C8 C9 C10 C6 0.3(4) . . . . ?
Fe1 C9 C10 C6 -59.1(2) . . . . ?
C8 C9 C10 C11 -177.7(3) . . . . ?
Fe1 C9 C10 C11 122.8(3) . . . . ?
C8 C9 C10 Fe1 59.4(2) . . . . ?
C7 C6 C10 C9 -0.3(4) . . . . ?
Fe1 C6 C10 C9 59.5(2) . . . . ?
C7 C6 C10 C11 177.2(4) . . . . ?
Fe1 C6 C10 C11 -123.0(5) . . . . ?
C7 C6 C10 Fe1 -59.7(2) . . . . ?
C9 C10 C11 C12 -157.4(4) . . . . ?
C6 C10 C11 C12 25.3(7) . . . . ?
Fe1 C10 C11 C12 -73.1(6) . . . . ?
C10 C11 C12 P1 176.5(3) . . . . ?

_refine_diff_density_max         0.463
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.107

_shelxl_version_number           2013-3



_database_code_depnum_ccdc_archive 'CCDC 1012820'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4b
_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H22 Fe2 P'
_chemical_formula_weight         453.08
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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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                   5.7236(13)
_cell_length_b                   9.910(3)
_cell_length_c                   35.994(11)
_cell_angle_alpha                90
_cell_angle_beta                 90.579(12)
_cell_angle_gamma                90
_cell_volume                     2041.6(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    110
_cell_measurement_reflns_used    6124
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      29.28
_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_F_000             932
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.505
_shelx_estimated_absorpt_T_min   0.705
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5482
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21469
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_av_R_equivalents  0.0737
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         2.346
_diffrn_reflns_theta_max         25.682
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3803
_reflns_number_gt                2862
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SIR92
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_refine_special_details          
;
 ?
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0184P)²+8.5049P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3803
_refine_ls_number_parameters     263
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1286
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_restrained_S_all      1.140
_refine_ls_shift/su_max          0.000
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C12 C 0.2364(12) 0.6990(6) 0.07577(14) 0.0409(16) Uani 1 1 d . . . . .
C11 C 0.1545(10) 0.6390(5) 0.11284(13) 0.0285(12) Uani 1 1 d . . . . .
H11A H -0.0183 0.6341 0.1128 0.034 Uiso 1 1 calc R U . . .
H11B H 0.2161 0.5461 0.1155 0.034 Uiso 1 1 calc R U . . .
P1 P 0.1346(4) 0.59623(18) 0.03575(4) 0.0623(7) Uani 0.513(16) 1 d . . P A 1
C24 C 0.137(3) 0.7336(12) -0.0021(3) 0.034(4) Uani 0.513(16) 1 d . . P A 1
H24A H 0.0670 0.6976 -0.0254 0.041 Uiso 0.513(16) 1 calc R U P A 1
H24B H 0.0420 0.8117 0.0060 0.041 Uiso 0.513(16) 1 calc R U P A 1
C23 C 0.383(3) 0.7776(12) -0.0089(3) 0.028(3) Uani 0.513(16) 1 d . . P A 1
H23A H 0.4810 0.6996 -0.0159 0.034 Uiso 0.513(16) 1 calc R U P A 1
H23B H 0.4508 0.8197 0.0137 0.034 Uiso 0.513(16) 1 calc R U P A 1
P1A P 0.1346(4) 0.59623(18) 0.03575(4) 0.0623(7) Uani 0.487(16) 1 d . . P A 2
C24A C 0.309(2) 0.6761(11) -0.0028(3) 0.024(3) Uani 0.487(16) 1 d . . P A 2
H24C H 0.4780 0.6724 0.0035 0.028 Uiso 0.487(16) 1 calc R U P A 2
H24D H 0.2835 0.6257 -0.0262 0.028 Uiso 0.487(16) 1 calc R U P A 2
C23A C 0.233(3) 0.8243(12) -0.0080(3) 0.024(3) Uani 0.487(16) 1 d . . P A 2
H23C H 0.2683 0.8769 0.0148 0.028 Uiso 0.487(16) 1 calc R U P A 2
H23D H 0.0626 0.8291 -0.0130 0.028 Uiso 0.487(16) 1 calc R U P A 2
Fe1 Fe 0.22142(13) 0.67864(7) 0.20027(2) 0.02118(19) Uani 1 1 d . . . . .
C10 C 0.2377(9) 0.7239(5) 0.14542(12) 0.0226(11) Uani 1 1 d . . . . .
C9 C 0.1030(9) 0.8239(5) 0.16429(13) 0.0249(11) Uani 1 1 d . . . . .
H9A H -0.0640 0.8477 0.1591 0.030 Uiso 1 1 calc R U . . .
C8 C 0.2507(10) 0.8825(5) 0.19194(14) 0.0290(12) Uani 1 1 d . . . . .
H8A H 0.2037 0.9541 0.2100 0.035 Uiso 1 1 calc R U . . .
C7 C 0.4727(10) 0.8206(5) 0.19038(13) 0.0259(11) Uani 1 1 d . . . . .
H7A H 0.6102 0.8414 0.2068 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4655(9) 0.7230(5) 0.16122(13) 0.0227(11) Uani 1 1 d . . . . .
H6A H 0.5974 0.6634 0.1536 0.027 Uiso 1 1 calc R U . . .
C5 C 0.0708(11) 0.4924(5) 0.20430(14) 0.0336(14) Uani 1 1 d . . . . .
H5A H 0.0162 0.4353 0.1830 0.040 Uiso 1 1 calc R U . . .
C4 C -0.0655(10) 0.5891(5) 0.22341(14) 0.0304(12) Uani 1 1 d . . . . .
H4A H -0.2327 0.6122 0.2182 0.037 Uiso 1 1 calc R U . . .
C3 C 0.0815(10) 0.6481(5) 0.25163(13) 0.0304(12) Uani 1 1 d . . . . .
H3A H 0.0346 0.7201 0.2695 0.037 Uiso 1 1 calc R U . . .
C2 C 0.3031(10) 0.5864(5) 0.24978(14) 0.0297(12) Uani 1 1 d . . . . .
H2A H 0.4410 0.6076 0.2660 0.036 Uiso 1 1 calc R U . . .
C1 C 0.2978(11) 0.4902(5) 0.22054(14) 0.0328(13) Uani 1 1 d . . . . .
H1A H 0.4307 0.4316 0.2127 0.039 Uiso 1 1 calc R U . . .
Fe2 Fe 0.32422(13) 0.83746(7) -0.09658(2) 0.0232(2) Uani 1 1 d . . . . .
C22A C 0.3696(13) 0.8828(6) -0.04147(14) 0.0417(17) Uani 0.513(16) 1 d . . P A
1
C22 C 0.3696(13) 0.8828(6) -0.04147(14) 0.0417(17) Uani 0.487(16) 1 d . . P A 2
C21 C 0.2253(11) 0.9797(7) -0.05848(18) 0.0453(17) Uani 1 1 d . . . . .
C20 C 0.3535(15) 1.0385(6) -0.08711(17) 0.054(2) Uani 1 1 d . . . . .
H20A H 0.2973 1.1118 -0.1041 0.065 Uiso 1 1 calc R U . . .
C19 C 0.5725(14) 0.9782(7) -0.08784(17) 0.056(2) Uani 1 1 d . . . . .
H19A H 0.7009 1.0014 -0.1054 0.067 Uiso 1 1 calc R U . . .
C18 C 0.5855(12) 0.8811(6) -0.05955(18) 0.0458(17) Uani 1 1 d . . . . .
C17 C 0.4222(12) 0.6965(8) -0.1339(2) 0.063(2) Uani 1 1 d . . . . .
H17A H 0.5870 0.6727 -0.1402 0.076 Uiso 1 1 calc R U . . .
C16 C 0.2916(16) 0.6369(6) -0.10674(19) 0.056(2) Uani 1 1 d . . . . .
H16A H 0.3439 0.5623 -0.0899 0.068 Uiso 1 1 calc R U . . .
C15 C 0.0729(14) 0.6971(7) -0.10714(18) 0.055(2) Uani 1 1 d . . . . .
H15A H -0.0604 0.6738 -0.0906 0.066 Uiso 1 1 calc R U . . .
C14 C 0.0713(13) 0.7952(6) -0.1350(2) 0.056(2) Uani 1 1 d . . . . .
H14A H -0.0633 0.8547 -0.1420 0.068 Uiso 1 1 calc R U . . .
C13 C 0.2889(17) 0.7950(7) -0.15127(16) 0.063(2) Uani 1 1 d . . . . .
H13A H 0.3395 0.8538 -0.1723 0.075 Uiso 1 1 calc R U . . .


_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
C12 C11 1.538(7) . ?
C12 P1 1.854(5) . ?
C11 C10 1.516(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
P1 C24 1.926(10) . ?
C24 C23 1.50(2) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 C22A 1.570(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24A C23A 1.543(19) . ?
C24A H24C 0.9900 . ?
C24A H24D 0.9900 . ?
C23A H23C 0.9900 . ?
C23A H23D 0.9900 . ?
Fe1 C10 2.027(5) . ?
Fe1 C6 2.039(5) . ?
Fe1 C7 2.045(5) . ?
Fe1 C5 2.043(5) . ?
Fe1 C3 2.045(5) . ?
Fe1 C9 2.047(5) . ?
Fe1 C8 2.049(5) . ?
Fe1 C2 2.053(5) . ?
Fe1 C1 2.051(5) . ?
Fe1 C4 2.051(5) . ?
C10 C6 1.417(7) . ?
C10 C9 1.432(7) . ?
C9 C8 1.423(7) . ?
C9 H9A 1.0000 . ?
C8 C7 1.413(8) . ?
C8 H8A 1.0000 . ?
C7 C6 1.428(7) . ?
C7 H7A 1.0000 . ?
C6 H6A 1.0000 . ?
C5 C1 1.420(8) . ?
C5 C4 1.419(8) . ?
C5 H5A 1.0000 . ?
C4 C3 1.437(8) . ?
C4 H4A 1.0000 . ?
C3 C2 1.411(8) . ?
C3 H3A 1.0000 . ?
C2 C1 1.420(7) . ?
C2 H2A 1.0000 . ?
C1 H1A 1.0000 . ?
Fe2 C19 2.014(6) . ?
Fe2 C13 2.021(6) . ?
Fe2 C17 2.022(6) . ?
Fe2 C20 2.028(6) . ?
Fe2 C16 2.029(6) . ?
Fe2 C14 2.036(6) . ?
Fe2 C15 2.034(6) . ?
Fe2 C18 2.039(6) . ?
Fe2 C22A 2.048(5) . ?
Fe2 C21 2.050(6) . ?
C22A C21 1.404(9) . ?
C22A C18 1.403(9) . ?
C21 C20 1.398(10) . ?
C20 C19 1.389(10) . ?
C20 H20A 1.0000 . ?
C19 C18 1.402(9) . ?
C19 H19A 1.0000 . ?
C17 C16 1.371(11) . ?
C17 C13 1.384(11) . ?
C17 H17A 1.0000 . ?
C16 C15 1.386(10) . ?
C16 H16A 1.0000 . ?
C15 C14 1.398(10) . ?
C15 H15A 1.0000 . ?
C14 C13 1.381(11) . ?
C14 H14A 1.0000 . ?
C13 H13A 1.0000 . ?

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
C11 C12 P1 111.4(4) . . ?
C10 C11 C12 111.1(4) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C12 P1 C24 99.0(4) . . ?
C23 C24 P1 109.5(9) . . ?
C23 C24 H24A 109.8 . . ?
P1 C24 H24A 109.8 . . ?
C23 C24 H24B 109.8 . . ?
P1 C24 H24B 109.8 . . ?
H24A C24 H24B 108.2 . . ?
C24 C23 C22A 106.0(10) . . ?
C24 C23 H23A 110.5 . . ?
C22A C23 H23A 110.5 . . ?
C24 C23 H23B 110.5 . . ?
C22A C23 H23B 110.5 . . ?
H23A C23 H23B 108.7 . . ?
C23A C24A H24C 109.7 . . ?
C23A C24A H24D 109.7 . . ?
H24C C24A H24D 108.2 . . ?
C24A C23A H23C 110.2 . . ?
C24A C23A H23D 110.2 . . ?
H23C C23A H23D 108.5 . . ?
C10 Fe1 C6 40.8(2) . . ?
C10 Fe1 C7 68.86(19) . . ?
C6 Fe1 C7 40.91(19) . . ?
C10 Fe1 C5 107.0(2) . . ?
C6 Fe1 C5 122.4(2) . . ?
C7 Fe1 C5 158.7(2) . . ?
C10 Fe1 C3 159.3(2) . . ?
C6 Fe1 C3 158.8(2) . . ?
C7 Fe1 C3 122.8(2) . . ?
C5 Fe1 C3 68.5(2) . . ?
C10 Fe1 C9 41.13(19) . . ?
C6 Fe1 C9 68.7(2) . . ?
C7 Fe1 C9 68.6(2) . . ?
C5 Fe1 C9 122.9(2) . . ?
C3 Fe1 C9 123.1(2) . . ?
C10 Fe1 C8 68.60(19) . . ?
C6 Fe1 C8 68.2(2) . . ?
C7 Fe1 C8 40.4(2) . . ?
C5 Fe1 C8 159.4(2) . . ?
C3 Fe1 C8 108.1(2) . . ?
C9 Fe1 C8 40.7(2) . . ?
C10 Fe1 C2 158.7(2) . . ?
C6 Fe1 C2 122.9(2) . . ?
C7 Fe1 C2 107.6(2) . . ?
C5 Fe1 C2 68.2(2) . . ?
C3 Fe1 C2 40.3(2) . . ?
C9 Fe1 C2 159.0(2) . . ?
C8 Fe1 C2 123.2(2) . . ?
C10 Fe1 C1 122.4(2) . . ?
C6 Fe1 C1 107.3(2) . . ?
C7 Fe1 C1 122.7(2) . . ?
C5 Fe1 C1 40.6(2) . . ?
C3 Fe1 C1 68.1(2) . . ?
C9 Fe1 C1 159.0(2) . . ?
C8 Fe1 C1 158.8(2) . . ?
C2 Fe1 C1 40.5(2) . . ?
C10 Fe1 C4 122.4(2) . . ?
C6 Fe1 C4 158.4(2) . . ?
C7 Fe1 C4 159.3(2) . . ?
C5 Fe1 C4 40.5(2) . . ?
C3 Fe1 C4 41.1(2) . . ?
C9 Fe1 C4 107.4(2) . . ?
C8 Fe1 C4 123.6(2) . . ?
C2 Fe1 C4 68.3(2) . . ?
C1 Fe1 C4 68.3(2) . . ?
C6 C10 C9 108.1(4) . . ?
C6 C10 C11 126.0(5) . . ?
C9 C10 C11 125.8(5) . . ?
C6 C10 Fe1 70.1(3) . . ?
C9 C10 Fe1 70.2(3) . . ?
C11 C10 Fe1 127.8(3) . . ?
C8 C9 C10 107.2(5) . . ?
C8 C9 Fe1 69.8(3) . . ?
C10 C9 Fe1 68.7(3) . . ?
C8 C9 H9A 126.4 . . ?
C10 C9 H9A 126.4 . . ?
Fe1 C9 H9A 126.4 . . ?
C7 C8 C9 108.9(4) . . ?
C7 C8 Fe1 69.7(3) . . ?
C9 C8 Fe1 69.6(3) . . ?
C7 C8 H8A 125.6 . . ?
C9 C8 H8A 125.6 . . ?
Fe1 C8 H8A 125.6 . . ?
C8 C7 C6 107.7(5) . . ?
C8 C7 Fe1 70.0(3) . . ?
C6 C7 Fe1 69.3(3) . . ?
C8 C7 H7A 126.2 . . ?
C6 C7 H7A 126.2 . . ?
Fe1 C7 H7A 126.2 . . ?
C10 C6 C7 108.1(4) . . ?
C10 C6 Fe1 69.2(3) . . ?
C7 C6 Fe1 69.8(3) . . ?
C10 C6 H6A 125.9 . . ?
C7 C6 H6A 125.9 . . ?
Fe1 C6 H6A 125.9 . . ?
C1 C5 C4 108.4(5) . . ?
C1 C5 Fe1 70.0(3) . . ?
C4 C5 Fe1 70.0(3) . . ?
C1 C5 H5A 125.8 . . ?
C4 C5 H5A 125.8 . . ?
Fe1 C5 H5A 125.8 . . ?
C5 C4 C3 107.3(5) . . ?
C5 C4 Fe1 69.5(3) . . ?
C3 C4 Fe1 69.2(3) . . ?
C5 C4 H4A 126.4 . . ?
C3 C4 H4A 126.4 . . ?
Fe1 C4 H4A 126.4 . . ?
C2 C3 C4 108.1(5) . . ?
C2 C3 Fe1 70.2(3) . . ?
C4 C3 Fe1 69.7(3) . . ?
C2 C3 H3A 126.0 . . ?
C4 C3 H3A 126.0 . . ?
Fe1 C3 H3A 126.0 . . ?
C3 C2 C1 108.3(5) . . ?
C3 C2 Fe1 69.6(3) . . ?
C1 C2 Fe1 69.7(3) . . ?
C3 C2 H2A 125.9 . . ?
C1 C2 H2A 125.9 . . ?
Fe1 C2 H2A 125.9 . . ?
C5 C1 C2 107.9(5) . . ?
C5 C1 Fe1 69.4(3) . . ?
C2 C1 Fe1 69.8(3) . . ?
C5 C1 H1A 126.0 . . ?
C2 C1 H1A 126.0 . . ?
Fe1 C1 H1A 126.0 . . ?
C19 Fe2 C13 111.1(3) . . ?
C19 Fe2 C17 112.5(3) . . ?
C13 Fe2 C17 40.0(3) . . ?
C19 Fe2 C20 40.2(3) . . ?
C13 Fe2 C20 112.0(3) . . ?
C17 Fe2 C20 140.1(4) . . ?
C19 Fe2 C16 140.4(4) . . ?
C13 Fe2 C16 67.2(3) . . ?
C17 Fe2 C16 39.6(3) . . ?
C20 Fe2 C16 179.1(3) . . ?
C19 Fe2 C14 138.1(3) . . ?
C13 Fe2 C14 39.8(3) . . ?
C17 Fe2 C14 66.8(3) . . ?
C20 Fe2 C14 111.9(3) . . ?
C16 Fe2 C14 67.2(3) . . ?
C19 Fe2 C15 178.2(3) . . ?
C13 Fe2 C15 67.2(3) . . ?
C17 Fe2 C15 66.6(3) . . ?
C20 Fe2 C15 139.5(3) . . ?
C16 Fe2 C15 39.9(3) . . ?
C14 Fe2 C15 40.2(3) . . ?
C19 Fe2 C18 40.5(3) . . ?
C13 Fe2 C18 138.3(3) . . ?
C17 Fe2 C18 112.0(3) . . ?
C20 Fe2 C18 67.8(3) . . ?
C16 Fe2 C18 113.0(3) . . ?
C14 Fe2 C18 178.0(3) . . ?
C15 Fe2 C18 141.2(3) . . ?
C19 Fe2 C22A 67.3(2) . . ?
C13 Fe2 C22A 178.3(3) . . ?
C17 Fe2 C22A 139.7(3) . . ?
C20 Fe2 C22A 67.2(2) . . ?
C16 Fe2 C22A 113.6(2) . . ?
C14 Fe2 C22A 141.8(3) . . ?
C15 Fe2 C22A 114.4(2) . . ?
C18 Fe2 C22A 40.1(3) . . ?
C19 Fe2 C21 67.6(3) . . ?
C13 Fe2 C21 140.2(3) . . ?
C17 Fe2 C21 179.7(4) . . ?
C20 Fe2 C21 40.1(3) . . ?
C16 Fe2 C21 140.2(3) . . ?
C14 Fe2 C21 113.4(3) . . ?
C15 Fe2 C21 113.3(3) . . ?
C18 Fe2 C21 67.8(2) . . ?
C22A Fe2 C21 40.1(3) . . ?
C21 C22A C18 108.8(5) . . ?
C21 C22A C23 143.5(8) . . ?
C18 C22A C23 107.6(8) . . ?
C21 C22A Fe2 70.1(3) . . ?
C18 C22A Fe2 69.6(3) . . ?
C23 C22A Fe2 125.7(5) . . ?
C20 C21 C22A 107.2(6) . . ?
C20 C21 Fe2 69.1(3) . . ?
C22A C21 Fe2 69.9(3) . . ?
C19 C20 C21 108.4(5) . . ?
C19 C20 Fe2 69.3(3) . . ?
C21 C20 Fe2 70.8(3) . . ?
C19 C20 H20A 125.8 . . ?
C21 C20 H20A 125.8 . . ?
Fe2 C20 H20A 125.8 . . ?
C20 C19 C18 108.8(6) . . ?
C20 C19 Fe2 70.4(4) . . ?
C18 C19 Fe2 70.7(3) . . ?
C20 C19 H19A 125.6 . . ?
C18 C19 H19A 125.6 . . ?
Fe2 C19 H19A 125.6 . . ?
C19 C18 C22A 106.8(6) . . ?
C19 C18 Fe2 68.8(3) . . ?
C22A C18 Fe2 70.3(3) . . ?
C16 C17 C13 108.9(7) . . ?
C16 C17 Fe2 70.5(4) . . ?
C13 C17 Fe2 70.0(4) . . ?
C16 C17 H17A 125.6 . . ?
C13 C17 H17A 125.6 . . ?
Fe2 C17 H17A 125.6 . . ?
C17 C16 C15 107.8(6) . . ?
C17 C16 Fe2 69.9(4) . . ?
C15 C16 Fe2 70.2(3) . . ?
C17 C16 H16A 126.1 . . ?
C15 C16 H16A 126.1 . . ?
Fe2 C16 H16A 126.1 . . ?
C16 C15 C14 107.8(6) . . ?
C16 C15 Fe2 69.9(4) . . ?
C14 C15 Fe2 70.0(3) . . ?
C16 C15 H15A 126.1 . . ?
C14 C15 H15A 126.1 . . ?
Fe2 C15 H15A 126.1 . . ?
C13 C14 C15 107.7(6) . . ?
C13 C14 Fe2 69.5(4) . . ?
C15 C14 Fe2 69.9(4) . . ?
C13 C14 H14A 126.2 . . ?
C15 C14 H14A 126.2 . . ?
Fe2 C14 H14A 126.2 . . ?
C17 C13 C14 107.8(6) . . ?
C17 C13 Fe2 70.0(4) . . ?
C14 C13 Fe2 70.7(4) . . ?
C17 C13 H13A 126.1 . . ?
C14 C13 H13A 126.1 . . ?
Fe2 C13 H13A 126.1 . . ?

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
P1_a C12 C11 C10 -179.8(4) . . . . ?
C11 C12 P1 C24 155.0(6) . . . . ?
P1 C24 C23 C22A 176.8(6) . . . . ?
C12 C11 C10 C6 -78.7(6) . . . . ?
C12 C11 C10 C9 97.8(6) . . . . ?
C12 C11 C10 Fe1 -170.4(4) . . . . ?
C6 C10 C9 C8 -0.6(5) . . . . ?
C11 C10 C9 C8 -177.7(4) . . . . ?
Fe1 C10 C9 C8 59.4(3) . . . . ?
C6 C10 C9 Fe1 -60.0(3) . . . . ?
C11 C10 C9 Fe1 123.0(5) . . . . ?
C10 C9 C8 C7 0.0(5) . . . . ?
Fe1 C9 C8 C7 58.7(3) . . . . ?
C10 C9 C8 Fe1 -58.7(3) . . . . ?
C9 C8 C7 C6 0.6(5) . . . . ?
Fe1 C8 C7 C6 59.3(3) . . . . ?
C9 C8 C7 Fe1 -58.7(3) . . . . ?
C9 C10 C6 C7 1.0(5) . . . . ?
C11 C10 C6 C7 178.0(4) . . . . ?
Fe1 C10 C6 C7 -59.1(3) . . . . ?
C9 C10 C6 Fe1 60.1(3) . . . . ?
C11 C10 C6 Fe1 -122.9(5) . . . . ?
C8 C7 C6 C10 -1.0(5) . . . . ?
Fe1 C7 C6 C10 58.7(3) . . . . ?
C8 C7 C6 Fe1 -59.7(3) . . . . ?
C1 C5 C4 C3 0.5(6) . . . . ?
Fe1 C5 C4 C3 -59.1(3) . . . . ?
C1 C5 C4 Fe1 59.7(4) . . . . ?
C5 C4 C3 C2 -0.6(6) . . . . ?
Fe1 C4 C3 C2 -59.9(4) . . . . ?
C5 C4 C3 Fe1 59.3(3) . . . . ?
C4 C3 C2 C1 0.5(6) . . . . ?
Fe1 C3 C2 C1 -59.1(4) . . . . ?
C4 C3 C2 Fe1 59.6(3) . . . . ?
C4 C5 C1 C2 -0.3(6) . . . . ?
Fe1 C5 C1 C2 59.4(4) . . . . ?
C4 C5 C1 Fe1 -59.7(3) . . . . ?
C3 C2 C1 C5 -0.1(6) . . . . ?
Fe1 C2 C1 C5 -59.2(3) . . . . ?
C3 C2 C1 Fe1 59.0(4) . . . . ?
C24 C23 C22A C21 28.5(14) . . . . ?
C24 C23 C22A C18 -154.0(8) . . . . ?
C24 C23 C22A Fe2 -76.9(11) . . . . ?
C18 C22A C21 C20 -0.2(6) . . . . ?
C23 C22A C21 C20 177.2(9) . . . . ?
Fe2 C22A C21 C20 -59.2(4) . . . . ?
C18 C22A C21 Fe2 59.0(4) . . . . ?
C23 C22A C21 Fe2 -123.6(9) . . . . ?
C22A C21 C20 C19 0.3(6) . . . . ?
Fe2 C21 C20 C19 -59.4(4) . . . . ?
C22A C21 C20 Fe2 59.7(4) . . . . ?
C21 C20 C19 C18 -0.3(7) . . . . ?
Fe2 C20 C19 C18 -60.6(4) . . . . ?
C21 C20 C19 Fe2 60.3(4) . . . . ?
C20 C19 C18 C22A 0.1(6) . . . . ?
Fe2 C19 C18 C22A -60.3(4) . . . . ?
C20 C19 C18 Fe2 60.4(4) . . . . ?
C21 C22A C18 C19 0.1(6) . . . . ?
C23 C22A C18 C19 -178.3(6) . . . . ?
Fe2 C22A C18 C19 59.3(4) . . . . ?
C21 C22A C18 Fe2 -59.3(4) . . . . ?
C23 C22A C18 Fe2 122.3(5) . . . . ?
C13 C17 C16 C15 0.7(7) . . . . ?
Fe2 C17 C16 C15 60.3(4) . . . . ?
C13 C17 C16 Fe2 -59.6(4) . . . . ?
C17 C16 C15 C14 -0.2(7) . . . . ?
Fe2 C16 C15 C14 59.9(4) . . . . ?
C17 C16 C15 Fe2 -60.1(4) . . . . ?
C16 C15 C14 C13 -0.4(7) . . . . ?
Fe2 C15 C14 C13 59.5(4) . . . . ?
C16 C15 C14 Fe2 -59.8(4) . . . . ?
C16 C17 C13 C14 -0.9(7) . . . . ?
Fe2 C17 C13 C14 -60.9(4) . . . . ?
C16 C17 C13 Fe2 60.0(4) . . . . ?
C15 C14 C13 C17 0.8(7) . . . . ?
Fe2 C14 C13 C17 60.5(4) . . . . ?
C15 C14 C13 Fe2 -59.7(4) . . . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.106
_shelxl_version_number           2014-3


_database_code_depnum_ccdc_archive 'CCDC 1012821'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_4c
_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;

_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H39 Fe3 P'
_chemical_formula_weight         670.19
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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1849(5)
_cell_length_b                   11.6315(4)
_cell_length_c                   11.8872(5)
_cell_angle_alpha                85.1800(10)
_cell_angle_beta                 82.1170(10)
_cell_angle_gamma                74.9990(10)
_cell_volume                     1477.77(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    110
_cell_measurement_reflns_used    9103
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      35.09
_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.340
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.532
_shelx_estimated_absorpt_T_min   0.594
_shelx_estimated_absorpt_T_max   0.803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6284
_exptl_absorpt_correction_T_max  0.7469
_exptl_absorpt_process_details   SADABS
_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker Kappa Axis Apex2'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38700
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.732
_diffrn_reflns_theta_max         35.080
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             12916
_reflns_number_gt                10800
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       Apex2
_computing_cell_refinement       SAINT
_computing_data_reduction        SAINT
_computing_structure_solution    SIR92
_computing_structure_refinement  SHELXL-2014
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_refine_special_details          
;
 ?
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0699P)²+0.3112P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12916
_refine_ls_number_parameters     361
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0432
_refine_ls_R_factor_gt           0.0336
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   0.949
_refine_ls_restrained_S_all      0.949
_refine_ls_shift/su_max          0.002
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.69620(2) 0.31672(2) 1.08539(2) 0.01515(4) Uani 1 1 d . . . . .
Fe2 Fe 1.14486(2) 0.16111(2) 0.22128(2) 0.01514(4) Uani 1 1 d . . . . .
Fe3 Fe 0.58894(2) 0.81095(2) 0.35507(2) 0.01426(4) Uani 1 1 d . . . . .
P1 P 0.90418(3) 0.39533(3) 0.60076(3) 0.01463(6) Uani 1 1 d . . . . .
C1 C 0.54691(15) 0.42853(15) 1.17323(15) 0.0320(3) Uani 1 1 d . . . . .
H1A H 0.4574 0.4279 1.1752 0.038 Uiso 1 1 calc R U . . .
C2 C 0.63067(18) 0.36332(15) 1.25007(13) 0.0344(4) Uani 1 1 d . . . . .
H2A H 0.6105 0.3084 1.3151 0.041 Uiso 1 1 calc R U . . .
C3 C 0.74807(15) 0.38965(13) 1.21732(12) 0.0268(3) Uani 1 1 d . . . . .
H3A H 0.8252 0.3565 1.2551 0.032 Uiso 1 1 calc R U . . .
C4 C 0.73683(13) 0.47086(11) 1.12086(12) 0.0226(2) Uani 1 1 d . . . . .
H4A H 0.8047 0.5051 1.0792 0.027 Uiso 1 1 calc R U . . .
C5 C 0.61300(14) 0.49487(12) 1.09384(13) 0.0249(3) Uani 1 1 d . . . . .
H5A H 0.5782 0.5492 1.0300 0.030 Uiso 1 1 calc R U . . .
C6 C 0.64580(13) 0.17338(12) 1.03279(12) 0.0223(2) Uani 1 1 d . . . . .
H6A H 0.5693 0.1460 1.0629 0.027 Uiso 1 1 calc R U . . .
C7 C 0.76369(13) 0.13518(11) 1.07440(11) 0.0212(2) Uani 1 1 d . . . . .
H7A H 0.7847 0.0762 1.1394 0.025 Uiso 1 1 calc R U . . .
C8 C 0.84663(12) 0.19644(10) 1.00806(10) 0.0169(2) Uani 1 1 d . . . . .
H8A H 0.9358 0.1875 1.0186 0.020 Uiso 1 1 calc R U . . .
C9 C 0.78022(12) 0.27399(10) 0.92527(10) 0.01541(19) Uani 1 1 d . . . . .
C10 C 0.65616(12) 0.25840(11) 0.94083(11) 0.0188(2) Uani 1 1 d . . . . .
H10A H 0.5876 0.3011 0.8953 0.023 Uiso 1 1 calc R U . . .
C11 C 0.83017(14) 0.35345(11) 0.83511(10) 0.0201(2) Uani 1 1 d . . . . .
H11A H 0.9071 0.3684 0.8566 0.024 Uiso 1 1 calc R U . . .
H11B H 0.7680 0.4310 0.8292 0.024 Uiso 1 1 calc R U . . .
C12 C 0.85925(12) 0.29628(10) 0.71931(10) 0.0174(2) Uani 1 1 d . . . . .
H12A H 0.7848 0.2724 0.7031 0.021 Uiso 1 1 calc R U . . .
H12B H 0.9278 0.2232 0.7238 0.021 Uiso 1 1 calc R U . . .
C24 C 0.92761(11) 0.29734(10) 0.48033(10) 0.0164(2) Uani 1 1 d . . . . .
H24A H 0.8493 0.2737 0.4768 0.020 Uiso 1 1 calc R U . . .
H24B H 0.9452 0.3431 0.4086 0.020 Uiso 1 1 calc R U . . .
C23 C 1.03404(12) 0.18451(10) 0.48859(10) 0.0175(2) Uani 1 1 d . . . . .
H23A H 1.1083 0.2074 0.5067 0.021 Uiso 1 1 calc R U . . .
H23B H 1.0093 0.1319 0.5525 0.021 Uiso 1 1 calc R U . . .
C18 C 1.06958(12) 0.11520(10) 0.38249(10) 0.01563(19) Uani 1 1 d . . . . .
C19 C 1.18926(12) 0.03660(10) 0.35128(11) 0.0185(2) Uani 1 1 d . . . . .
H19A H 1.2639 0.0234 0.3929 0.022 Uiso 1 1 calc R U . . .
C21 C 1.06160(13) 0.02431(11) 0.21827(11) 0.0208(2) Uani 1 1 d . . . . .
H21A H 1.0306 0.0011 0.1507 0.025 Uiso 1 1 calc R U . . .
C22 C 0.99084(12) 0.10698(10) 0.29963(11) 0.0175(2) Uani 1 1 d . . . . .
H22A H 0.9020 0.1526 0.2981 0.021 Uiso 1 1 calc R U . . .
C20 C 1.18393(13) -0.01890(11) 0.24995(12) 0.0219(2) Uani 1 1 d . . . . .
H20A H 1.2538 -0.0783 0.2089 0.026 Uiso 1 1 calc R U . . .
C13 C 1.08804(15) 0.31518(14) 0.12494(14) 0.0316(3) Uani 1 1 d . . . . .
H13A H 0.9998 0.3569 0.1146 0.038 Uiso 1 1 calc R U . . .
C14 C 1.15507(17) 0.33481(13) 0.21164(14) 0.0313(3) Uani 1 1 d . . . . .
H14A H 1.1227 0.3930 0.2728 0.038 Uiso 1 1 calc R U . . .
C15 C 1.27765(15) 0.25704(14) 0.19538(12) 0.0269(3) Uani 1 1 d . . . . .
H15A H 1.3463 0.2508 0.2431 0.032 Uiso 1 1 calc R U . . .
C16 C 1.28380(14) 0.19058(14) 0.09936(12) 0.0266(3) Uani 1 1 d . . . . .
H16A H 1.3578 0.1283 0.0679 0.032 Uiso 1 1 calc R U . . .
C17 C 1.16745(15) 0.22603(16) 0.05614(12) 0.0296(3) Uani 1 1 d . . . . .
H17A H 1.1452 0.1937 -0.0113 0.035 Uiso 1 1 calc R U . . .
C36 C 0.74763(11) 0.49170(10) 0.57984(10) 0.0173(2) Uani 1 1 d . . . . .
H35A H 0.6925 0.4410 0.5672 0.021 Uiso 1 1 calc R U . . .
H35B H 0.7115 0.5349 0.6498 0.021 Uiso 1 1 calc R U . . .
C35 C 0.75140(12) 0.58235(11) 0.47891(11) 0.0205(2) Uani 1 1 d . . . . .
H36A H 0.8167 0.6242 0.4852 0.025 Uiso 1 1 calc R U . . .
H36B H 0.7743 0.5395 0.4075 0.025 Uiso 1 1 calc R U . . .
C30 C 0.62864(11) 0.67264(10) 0.47347(10) 0.0164(2) Uani 1 1 d . . . . .
C31 C 0.59034(12) 0.78478(11) 0.52657(10) 0.0170(2) Uani 1 1 d . . . . .
H31A H 0.6412 0.8168 0.5732 0.020 Uiso 1 1 calc R U . . .
C32 C 0.46776(12) 0.84369(11) 0.50036(10) 0.0183(2) Uani 1 1 d . . . . .
H32A H 0.4180 0.9238 0.5254 0.022 Uiso 1 1 calc R U . . .
C33 C 0.42937(12) 0.76882(11) 0.43170(11) 0.0191(2) Uani 1 1 d . . . . .
H33A H 0.3480 0.7870 0.3997 0.023 Uiso 1 1 calc R U . . .
C34 C 0.52834(12) 0.66309(10) 0.41548(11) 0.0188(2) Uani 1 1 d . . . . .
H34A H 0.5280 0.5949 0.3696 0.023 Uiso 1 1 calc R U . . .
C25 C 0.55590(15) 0.88943(13) 0.19709(11) 0.0242(3) Uani 1 1 d . . . . .
H25A H 0.4759 0.9045 0.1632 0.029 Uiso 1 1 calc R U . . .
C26 C 0.65501(16) 0.78398(13) 0.18837(12) 0.0278(3) Uani 1 1 d . . . . .
H26A H 0.6572 0.7122 0.1466 0.033 Uiso 1 1 calc R U . . .
C27 C 0.75086(15) 0.79898(14) 0.24926(13) 0.0292(3) Uani 1 1 d . . . . .
H27A H 0.8321 0.7397 0.2576 0.035 Uiso 1 1 calc R U . . .
C28 C 0.71030(15) 0.91356(13) 0.29623(12) 0.0263(3) Uani 1 1 d . . . . .
H28A H 0.7578 0.9486 0.3438 0.032 Uiso 1 1 calc R U . . .
C29 C 0.59034(14) 0.96867(11) 0.26412(11) 0.0229(2) Uani 1 1 d . . . . .
H29A H 0.5383 1.0492 0.2858 0.027 Uiso 1 1 calc R U . . .


_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 C10 2.0440(12) . ?
Fe1 C9 2.0444(11) . ?
Fe1 C5 2.0447(13) . ?
Fe1 C1 2.0483(14) . ?
Fe1 C4 2.0493(13) . ?
Fe1 C8 2.0510(12) . ?
Fe1 C7 2.0591(13) . ?
Fe1 C2 2.0597(14) . ?
Fe1 C3 2.0599(13) . ?
Fe1 C6 2.0608(13) . ?
Fe2 C20 2.0343(12) . ?
Fe2 C14 2.0457(14) . ?
Fe2 C21 2.0460(13) . ?
Fe2 C13 2.0475(14) . ?
Fe2 C19 2.0480(13) . ?
Fe2 C17 2.0497(14) . ?
Fe2 C16 2.0512(14) . ?
Fe2 C15 2.0545(14) . ?
Fe2 C22 2.0626(13) . ?
Fe2 C18 2.0699(12) . ?
Fe3 C31 2.0374(12) . ?
Fe3 C26 2.0382(14) . ?
Fe3 C27 2.0385(15) . ?
Fe3 C32 2.0411(12) . ?
Fe3 C33 2.0462(13) . ?
Fe3 C30 2.0463(12) . ?
Fe3 C28 2.0479(14) . ?
Fe3 C34 2.0482(12) . ?
Fe3 C29 2.0522(13) . ?
Fe3 C25 2.0552(13) . ?
P1 C12 1.8434(12) . ?
P1 C24 1.8531(12) . ?
P1 C36 1.8550(12) . ?
C1 C5 1.419(2) . ?
C1 C2 1.428(3) . ?
C1 H1A 1.0000 . ?
C2 C3 1.420(3) . ?
C2 H2A 1.0000 . ?
C3 C4 1.421(2) . ?
C3 H3A 1.0000 . ?
C4 C5 1.416(2) . ?
C4 H4A 1.0000 . ?
C5 H5A 1.0000 . ?
C6 C7 1.421(2) . ?
C6 C10 1.4245(19) . ?
C6 H6A 1.0000 . ?
C7 C8 1.4273(18) . ?
C7 H7A 1.0000 . ?
C8 C9 1.4278(17) . ?
C8 H8A 1.0000 . ?
C9 C10 1.4306(18) . ?
C9 C11 1.5006(17) . ?
C10 H10A 1.0000 . ?
C11 C12 1.5368(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C24 C23 1.5332(16) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 C18 1.5052(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C18 C22 1.4327(18) . ?
C18 C19 1.4328(17) . ?
C19 C20 1.4288(18) . ?
C19 H19A 1.0000 . ?
C21 C20 1.421(2) . ?
C21 C22 1.4278(17) . ?
C21 H21A 1.0000 . ?
C22 H22A 1.0000 . ?
C20 H20A 1.0000 . ?
C13 C17 1.414(2) . ?
C13 C14 1.420(3) . ?
C13 H13A 1.0000 . ?
C14 C15 1.432(2) . ?
C14 H14A 1.0000 . ?
C15 C16 1.416(2) . ?
C15 H15A 1.0000 . ?
C16 C17 1.413(2) . ?
C16 H16A 1.0000 . ?
C17 H17A 1.0000 . ?
C36 C35 1.5328(17) . ?
C36 H35A 0.9900 . ?
C36 H35B 0.9900 . ?
C35 C30 1.5030(17) . ?
C35 H36A 0.9900 . ?
C35 H36B 0.9900 . ?
C30 C34 1.4267(18) . ?
C30 C31 1.4347(17) . ?
C31 C32 1.4287(18) . ?
C31 H31A 1.0000 . ?
C32 C33 1.4207(18) . ?
C32 H32A 1.0000 . ?
C33 C34 1.4323(18) . ?
C33 H33A 1.0000 . ?
C34 H34A 1.0000 . ?
C25 C29 1.4227(19) . ?
C25 C26 1.425(2) . ?
C25 H25A 1.0000 . ?
C26 C27 1.426(2) . ?
C26 H26A 1.0000 . ?
C27 C28 1.427(2) . ?
C27 H27A 1.0000 . ?
C28 C29 1.418(2) . ?
C28 H28A 1.0000 . ?
C29 H29A 1.0000 . ?

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
C10 Fe1 C9 40.96(5) . . ?
C10 Fe1 C5 108.55(5) . . ?
C9 Fe1 C5 111.79(5) . . ?
C10 Fe1 C1 114.01(6) . . ?
C9 Fe1 C1 143.19(6) . . ?
C5 Fe1 C1 40.57(7) . . ?
C10 Fe1 C4 132.83(6) . . ?
C9 Fe1 C4 107.47(5) . . ?
C5 Fe1 C4 40.48(6) . . ?
C1 Fe1 C4 68.14(6) . . ?
C10 Fe1 C8 68.21(5) . . ?
C9 Fe1 C8 40.81(5) . . ?
C5 Fe1 C8 143.00(6) . . ?
C1 Fe1 C8 175.75(6) . . ?
C4 Fe1 C8 113.31(5) . . ?
C10 Fe1 C7 68.05(5) . . ?
C9 Fe1 C7 68.75(5) . . ?
C5 Fe1 C7 174.52(6) . . ?
C1 Fe1 C7 136.08(6) . . ?
C4 Fe1 C7 144.96(6) . . ?
C8 Fe1 C7 40.64(5) . . ?
C10 Fe1 C2 145.63(7) . . ?
C9 Fe1 C2 173.40(7) . . ?
C5 Fe1 C2 68.21(6) . . ?
C1 Fe1 C2 40.67(7) . . ?
C4 Fe1 C2 68.00(6) . . ?
C8 Fe1 C2 135.59(6) . . ?
C7 Fe1 C2 111.94(6) . . ?
C10 Fe1 C3 172.58(6) . . ?
C9 Fe1 C3 133.15(6) . . ?
C5 Fe1 C3 68.11(6) . . ?
C1 Fe1 C3 68.15(6) . . ?
C4 Fe1 C3 40.46(6) . . ?
C8 Fe1 C3 110.14(6) . . ?
C7 Fe1 C3 115.79(6) . . ?
C2 Fe1 C3 40.34(7) . . ?
C10 Fe1 C6 40.61(5) . . ?
C9 Fe1 C6 68.92(5) . . ?
C5 Fe1 C6 134.33(6) . . ?
C1 Fe1 C6 110.83(6) . . ?
C4 Fe1 C6 172.95(6) . . ?
C8 Fe1 C6 68.25(5) . . ?
C7 Fe1 C6 40.36(6) . . ?
C2 Fe1 C6 116.12(6) . . ?
C3 Fe1 C6 146.29(6) . . ?
C20 Fe2 C14 162.83(7) . . ?
C20 Fe2 C21 40.77(6) . . ?
C14 Fe2 C21 156.14(7) . . ?
C20 Fe2 C13 153.23(7) . . ?
C14 Fe2 C13 40.60(7) . . ?
C21 Fe2 C13 119.96(6) . . ?
C20 Fe2 C19 40.97(5) . . ?
C14 Fe2 C19 127.26(6) . . ?
C21 Fe2 C19 68.60(5) . . ?
C13 Fe2 C19 165.13(6) . . ?
C20 Fe2 C17 117.57(6) . . ?
C14 Fe2 C17 68.18(7) . . ?
C21 Fe2 C17 105.81(6) . . ?
C13 Fe2 C17 40.38(7) . . ?
C19 Fe2 C17 153.07(6) . . ?
C20 Fe2 C16 105.07(6) . . ?
C14 Fe2 C16 68.14(6) . . ?
C21 Fe2 C16 123.12(6) . . ?
C13 Fe2 C16 67.87(6) . . ?
C19 Fe2 C16 119.22(6) . . ?
C17 Fe2 C16 40.32(6) . . ?
C20 Fe2 C15 123.95(6) . . ?
C14 Fe2 C15 40.88(7) . . ?
C21 Fe2 C15 160.34(6) . . ?
C13 Fe2 C15 68.32(6) . . ?
C19 Fe2 C15 107.87(6) . . ?
C17 Fe2 C15 68.09(6) . . ?
C16 Fe2 C15 40.34(6) . . ?
C20 Fe2 C22 68.49(5) . . ?
C14 Fe2 C22 122.86(6) . . ?
C21 Fe2 C22 40.67(5) . . ?
C13 Fe2 C22 109.44(6) . . ?
C19 Fe2 C22 68.28(5) . . ?
C17 Fe2 C22 125.54(6) . . ?
C16 Fe2 C22 161.17(6) . . ?
C15 Fe2 C22 157.74(6) . . ?
C20 Fe2 C18 68.81(5) . . ?
C14 Fe2 C18 110.42(5) . . ?
C21 Fe2 C18 68.60(5) . . ?
C13 Fe2 C18 128.08(6) . . ?
C19 Fe2 C18 40.72(5) . . ?
C17 Fe2 C18 163.81(6) . . ?
C16 Fe2 C18 155.46(6) . . ?
C15 Fe2 C18 122.19(5) . . ?
C22 Fe2 C18 40.57(5) . . ?
C31 Fe3 C26 155.98(6) . . ?
C31 Fe3 C27 120.77(6) . . ?
C26 Fe3 C27 40.96(7) . . ?
C31 Fe3 C32 41.01(5) . . ?
C26 Fe3 C32 160.69(6) . . ?
C27 Fe3 C32 157.72(6) . . ?
C31 Fe3 C33 68.73(5) . . ?
C26 Fe3 C33 123.21(6) . . ?
C27 Fe3 C33 159.22(6) . . ?
C32 Fe3 C33 40.68(5) . . ?
C31 Fe3 C30 41.13(5) . . ?
C26 Fe3 C30 119.40(5) . . ?
C27 Fe3 C30 105.09(5) . . ?
C32 Fe3 C30 69.25(5) . . ?
C33 Fe3 C30 69.09(5) . . ?
C31 Fe3 C28 107.72(6) . . ?
C26 Fe3 C28 68.75(6) . . ?
C27 Fe3 C28 40.88(6) . . ?
C32 Fe3 C28 122.98(6) . . ?
C33 Fe3 C28 158.81(6) . . ?
C30 Fe3 C28 122.87(6) . . ?
C31 Fe3 C34 68.60(5) . . ?
C26 Fe3 C34 105.76(6) . . ?
C27 Fe3 C34 121.87(6) . . ?
C32 Fe3 C34 68.68(5) . . ?
C33 Fe3 C34 40.95(5) . . ?
C30 Fe3 C34 40.78(5) . . ?
C28 Fe3 C34 159.03(6) . . ?
C31 Fe3 C29 125.23(5) . . ?
C26 Fe3 C29 68.43(6) . . ?
C27 Fe3 C29 68.40(6) . . ?
C32 Fe3 C29 109.46(5) . . ?
C33 Fe3 C29 123.37(6) . . ?
C30 Fe3 C29 160.62(6) . . ?
C28 Fe3 C29 40.47(6) . . ?
C34 Fe3 C29 158.17(6) . . ?
C31 Fe3 C25 161.99(5) . . ?
C26 Fe3 C25 40.74(6) . . ?
C27 Fe3 C25 68.59(6) . . ?
C32 Fe3 C25 125.19(6) . . ?
C33 Fe3 C25 108.19(6) . . ?
C30 Fe3 C25 155.96(5) . . ?
C28 Fe3 C25 68.37(6) . . ?
C34 Fe3 C25 121.49(6) . . ?
C29 Fe3 C25 40.53(5) . . ?
C12 P1 C24 100.33(5) . . ?
C12 P1 C36 99.26(6) . . ?
C24 P1 C36 99.44(6) . . ?
C5 C1 C2 107.88(14) . . ?
C5 C1 Fe1 69.58(8) . . ?
C2 C1 Fe1 70.09(9) . . ?
C5 C1 H1A 126.1 . . ?
C2 C1 H1A 126.1 . . ?
Fe1 C1 H1A 126.1 . . ?
C3 C2 C1 107.85(14) . . ?
C3 C2 Fe1 69.84(8) . . ?
C1 C2 Fe1 69.24(8) . . ?
C3 C2 H2A 126.1 . . ?
C1 C2 H2A 126.1 . . ?
Fe1 C2 H2A 126.1 . . ?
C2 C3 C4 107.94(13) . . ?
C2 C3 Fe1 69.82(8) . . ?
C4 C3 Fe1 69.37(7) . . ?
C2 C3 H3A 126.0 . . ?
C4 C3 H3A 126.0 . . ?
Fe1 C3 H3A 126.0 . . ?
C5 C4 C3 108.23(14) . . ?
C5 C4 Fe1 69.59(8) . . ?
C3 C4 Fe1 70.17(8) . . ?
C5 C4 H4A 125.9 . . ?
C3 C4 H4A 125.9 . . ?
Fe1 C4 H4A 125.9 . . ?
C4 C5 C1 108.11(14) . . ?
C4 C5 Fe1 69.93(7) . . ?
C1 C5 Fe1 69.85(8) . . ?
C4 C5 H5A 125.9 . . ?
C1 C5 H5A 125.9 . . ?
Fe1 C5 H5A 125.9 . . ?
C7 C6 C10 107.57(11) . . ?
C7 C6 Fe1 69.76(7) . . ?
C10 C6 Fe1 69.06(7) . . ?
C7 C6 H6A 126.2 . . ?
C10 C6 H6A 126.2 . . ?
Fe1 C6 H6A 126.2 . . ?
C6 C7 C8 108.16(11) . . ?
C6 C7 Fe1 69.89(7) . . ?
C8 C7 Fe1 69.37(7) . . ?
C6 C7 H7A 125.9 . . ?
C8 C7 H7A 125.9 . . ?
Fe1 C7 H7A 125.9 . . ?
C7 C8 C9 108.48(11) . . ?
C7 C8 Fe1 69.99(7) . . ?
C9 C8 Fe1 69.35(6) . . ?
C7 C8 H8A 125.8 . . ?
C9 C8 H8A 125.8 . . ?
Fe1 C8 H8A 125.8 . . ?
C8 C9 C10 106.89(10) . . ?
C8 C9 C11 127.44(12) . . ?
C10 C9 C11 125.63(11) . . ?
C8 C9 Fe1 69.84(7) . . ?
C10 C9 Fe1 69.50(7) . . ?
C11 C9 Fe1 127.59(8) . . ?
C6 C10 C9 108.90(11) . . ?
C6 C10 Fe1 70.33(7) . . ?
C9 C10 Fe1 69.53(7) . . ?
C6 C10 H10A 125.5 . . ?
C9 C10 H10A 125.5 . . ?
Fe1 C10 H10A 125.5 . . ?
C9 C11 C12 110.93(10) . . ?
C9 C11 H11A 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 P1 113.62(8) . . ?
C11 C12 H12A 108.8 . . ?
P1 C12 H12A 108.8 . . ?
C11 C12 H12B 108.8 . . ?
P1 C12 H12B 108.8 . . ?
H12A C12 H12B 107.7 . . ?
C23 C24 P1 113.78(8) . . ?
C23 C24 H24A 108.8 . . ?
P1 C24 H24A 108.8 . . ?
C23 C24 H24B 108.8 . . ?
P1 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C18 C23 C24 114.47(10) . . ?
C18 C23 H23A 108.6 . . ?
C24 C23 H23A 108.6 . . ?
C18 C23 H23B 108.6 . . ?
C24 C23 H23B 108.6 . . ?
H23A C23 H23B 107.6 . . ?
C22 C18 C19 107.24(10) . . ?
C22 C18 C23 127.70(11) . . ?
C19 C18 C23 124.90(11) . . ?
C22 C18 Fe2 69.44(7) . . ?
C19 C18 Fe2 68.82(7) . . ?
C23 C18 Fe2 130.50(8) . . ?
C20 C19 C18 108.28(11) . . ?
C20 C19 Fe2 69.00(7) . . ?
C18 C19 Fe2 70.46(7) . . ?
C20 C19 H19A 125.9 . . ?
C18 C19 H19A 125.9 . . ?
Fe2 C19 H19A 125.9 . . ?
C20 C21 C22 108.04(11) . . ?
C20 C21 Fe2 69.17(7) . . ?
C22 C21 Fe2 70.29(7) . . ?
C20 C21 H21A 126.0 . . ?
C22 C21 H21A 126.0 . . ?
Fe2 C21 H21A 126.0 . . ?
C21 C22 C18 108.36(11) . . ?
C21 C22 Fe2 69.04(7) . . ?
C18 C22 Fe2 69.99(7) . . ?
C21 C22 H22A 125.8 . . ?
C18 C22 H22A 125.8 . . ?
Fe2 C22 H22A 125.8 . . ?
C21 C20 C19 108.08(11) . . ?
C21 C20 Fe2 70.06(7) . . ?
C19 C20 Fe2 70.03(7) . . ?
C21 C20 H20A 126.0 . . ?
C19 C20 H20A 126.0 . . ?
Fe2 C20 H20A 126.0 . . ?
C17 C13 C14 108.18(14) . . ?
C17 C13 Fe2 69.89(9) . . ?
C14 C13 Fe2 69.63(8) . . ?
C17 C13 H13A 125.9 . . ?
C14 C13 H13A 125.9 . . ?
Fe2 C13 H13A 125.9 . . ?
C13 C14 C15 107.74(13) . . ?
C13 C14 Fe2 69.77(8) . . ?
C15 C14 Fe2 69.89(8) . . ?
C13 C14 H14A 126.1 . . ?
C15 C14 H14A 126.1 . . ?
Fe2 C14 H14A 126.1 . . ?
C16 C15 C14 107.41(13) . . ?
C16 C15 Fe2 69.71(8) . . ?
C14 C15 Fe2 69.23(8) . . ?
C16 C15 H15A 126.3 . . ?
C14 C15 H15A 126.3 . . ?
Fe2 C15 H15A 126.3 . . ?
C17 C16 C15 108.61(14) . . ?
C17 C16 Fe2 69.78(8) . . ?
C15 C16 Fe2 69.95(8) . . ?
C17 C16 H16A 125.7 . . ?
C15 C16 H16A 125.7 . . ?
Fe2 C16 H16A 125.7 . . ?
C16 C17 C13 108.05(14) . . ?
C16 C17 Fe2 69.90(8) . . ?
C13 C17 Fe2 69.73(8) . . ?
C16 C17 H17A 126.0 . . ?
C13 C17 H17A 126.0 . . ?
Fe2 C17 H17A 126.0 . . ?
C35 C36 P1 112.59(8) . . ?
C35 C36 H35A 109.1 . . ?
P1 C36 H35A 109.1 . . ?
C35 C36 H35B 109.1 . . ?
P1 C36 H35B 109.1 . . ?
H35A C36 H35B 107.8 . . ?
C30 C35 C36 112.39(10) . . ?
C30 C35 H36A 109.1 . . ?
C36 C35 H36A 109.1 . . ?
C30 C35 H36B 109.1 . . ?
C36 C35 H36B 109.1 . . ?
H36A C35 H36B 107.9 . . ?
C34 C30 C31 107.16(10) . . ?
C34 C30 C35 126.73(11) . . ?
C31 C30 C35 126.11(12) . . ?
C34 C30 Fe3 69.68(7) . . ?
C31 C30 Fe3 69.10(7) . . ?
C35 C30 Fe3 126.60(9) . . ?
C32 C31 C30 108.41(11) . . ?
C32 C31 Fe3 69.63(7) . . ?
C30 C31 Fe3 69.76(7) . . ?
C32 C31 H31A 125.8 . . ?
C30 C31 H31A 125.8 . . ?
Fe3 C31 H31A 125.8 . . ?
C33 C32 C31 107.99(10) . . ?
C33 C32 Fe3 69.85(7) . . ?
C31 C32 Fe3 69.36(7) . . ?
C33 C32 H32A 126.0 . . ?
C31 C32 H32A 126.0 . . ?
Fe3 C32 H32A 126.0 . . ?
C32 C33 C34 107.92(11) . . ?
C32 C33 Fe3 69.47(7) . . ?
C34 C33 Fe3 69.60(7) . . ?
C32 C33 H33A 126.0 . . ?
C34 C33 H33A 126.0 . . ?
Fe3 C33 H33A 126.0 . . ?
C30 C34 C33 108.52(11) . . ?
C30 C34 Fe3 69.54(7) . . ?
C33 C34 Fe3 69.45(7) . . ?
C30 C34 H34A 125.7 . . ?
C33 C34 H34A 125.7 . . ?
Fe3 C34 H34A 125.7 . . ?
C29 C25 C26 107.76(13) . . ?
C29 C25 Fe3 69.62(7) . . ?
C26 C25 Fe3 68.99(8) . . ?
C29 C25 H25A 126.1 . . ?
C26 C25 H25A 126.1 . . ?
Fe3 C25 H25A 126.1 . . ?
C25 C26 C27 107.99(13) . . ?
C25 C26 Fe3 70.28(8) . . ?
C27 C26 Fe3 69.53(8) . . ?
C25 C26 H26A 126.0 . . ?
C27 C26 H26A 126.0 . . ?
Fe3 C26 H26A 126.0 . . ?
C26 C27 C28 107.91(13) . . ?
C26 C27 Fe3 69.51(8) . . ?
C28 C27 Fe3 69.92(8) . . ?
C26 C27 H27A 126.0 . . ?
C28 C27 H27A 126.0 . . ?
Fe3 C27 H27A 126.0 . . ?
C29 C28 C27 107.84(13) . . ?
C29 C28 Fe3 69.93(8) . . ?
C27 C28 Fe3 69.21(8) . . ?
C29 C28 H28A 126.1 . . ?
C27 C28 H28A 126.1 . . ?
Fe3 C28 H28A 126.1 . . ?
C28 C29 C25 108.49(12) . . ?
C28 C29 Fe3 69.60(7) . . ?
C25 C29 Fe3 69.85(7) . . ?
C28 C29 H29A 125.8 . . ?
C25 C29 H29A 125.8 . . ?
Fe3 C29 H29A 125.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.16(16) . . . . ?
Fe1 C1 C2 C3 59.39(10) . . . . ?
C5 C1 C2 Fe1 -59.55(10) . . . . ?
C1 C2 C3 C4 0.09(16) . . . . ?
Fe1 C2 C3 C4 59.10(9) . . . . ?
C1 C2 C3 Fe1 -59.01(10) . . . . ?
C2 C3 C4 C5 0.01(15) . . . . ?
Fe1 C3 C4 C5 59.40(9) . . . . ?
C2 C3 C4 Fe1 -59.38(10) . . . . ?
C3 C4 C5 C1 -0.12(15) . . . . ?
Fe1 C4 C5 C1 59.65(10) . . . . ?
C3 C4 C5 Fe1 -59.76(9) . . . . ?
C2 C1 C5 C4 0.17(16) . . . . ?
Fe1 C1 C5 C4 -59.70(9) . . . . ?
C2 C1 C5 Fe1 59.87(10) . . . . ?
C10 C6 C7 C8 -0.09(14) . . . . ?
Fe1 C6 C7 C8 -59.00(9) . . . . ?
C10 C6 C7 Fe1 58.92(9) . . . . ?
C6 C7 C8 C9 0.48(14) . . . . ?
Fe1 C7 C8 C9 -58.84(8) . . . . ?
C6 C7 C8 Fe1 59.32(9) . . . . ?
C7 C8 C9 C10 -0.68(13) . . . . ?
Fe1 C8 C9 C10 -59.92(8) . . . . ?
C7 C8 C9 C11 -178.26(11) . . . . ?
Fe1 C8 C9 C11 122.51(12) . . . . ?
C7 C8 C9 Fe1 59.23(9) . . . . ?
C7 C6 C10 C9 -0.34(14) . . . . ?
Fe1 C6 C10 C9 59.01(8) . . . . ?
C7 C6 C10 Fe1 -59.35(9) . . . . ?
C8 C9 C10 C6 0.63(13) . . . . ?
C11 C9 C10 C6 178.26(11) . . . . ?
Fe1 C9 C10 C6 -59.50(9) . . . . ?
C8 C9 C10 Fe1 60.14(8) . . . . ?
C11 C9 C10 Fe1 -122.23(11) . . . . ?
C8 C9 C11 C12 100.18(14) . . . . ?
C10 C9 C11 C12 -76.96(15) . . . . ?
Fe1 C9 C11 C12 -167.43(9) . . . . ?
C9 C11 C12 P1 173.45(9) . . . . ?
C24 P1 C12 C11 -178.99(10) . . . . ?
C36 P1 C12 C11 -77.53(11) . . . . ?
C12 P1 C24 C23 -63.62(10) . . . . ?
C36 P1 C24 C23 -164.93(9) . . . . ?
P1 C24 C23 C18 -169.58(9) . . . . ?
C24 C23 C18 C22 -29.93(17) . . . . ?
C24 C23 C18 C19 155.39(11) . . . . ?
C24 C23 C18 Fe2 64.45(15) . . . . ?
C22 C18 C19 C20 0.21(14) . . . . ?
C23 C18 C19 C20 175.81(11) . . . . ?
Fe2 C18 C19 C20 -58.82(9) . . . . ?
C22 C18 C19 Fe2 59.03(8) . . . . ?
C23 C18 C19 Fe2 -125.37(11) . . . . ?
C20 C21 C22 C18 -0.04(14) . . . . ?
Fe2 C21 C22 C18 -59.12(8) . . . . ?
C20 C21 C22 Fe2 59.08(9) . . . . ?
C19 C18 C22 C21 -0.11(13) . . . . ?
C23 C18 C22 C21 -175.54(11) . . . . ?
Fe2 C18 C22 C21 58.54(9) . . . . ?
C19 C18 C22 Fe2 -58.64(8) . . . . ?
C23 C18 C22 Fe2 125.92(12) . . . . ?
C22 C21 C20 C19 0.18(15) . . . . ?
Fe2 C21 C20 C19 59.96(9) . . . . ?
C22 C21 C20 Fe2 -59.78(9) . . . . ?
C18 C19 C20 C21 -0.24(15) . . . . ?
Fe2 C19 C20 C21 -59.97(9) . . . . ?
C18 C19 C20 Fe2 59.73(8) . . . . ?
C17 C13 C14 C15 0.35(16) . . . . ?
Fe2 C13 C14 C15 59.82(10) . . . . ?
C17 C13 C14 Fe2 -59.48(10) . . . . ?
C13 C14 C15 C16 -0.26(16) . . . . ?
Fe2 C14 C15 C16 59.49(10) . . . . ?
C13 C14 C15 Fe2 -59.75(10) . . . . ?
C14 C15 C16 C17 0.07(17) . . . . ?
Fe2 C15 C16 C17 59.26(11) . . . . ?
C14 C15 C16 Fe2 -59.19(10) . . . . ?
C15 C16 C17 C13 0.14(17) . . . . ?
Fe2 C16 C17 C13 59.51(10) . . . . ?
C15 C16 C17 Fe2 -59.37(10) . . . . ?
C14 C13 C17 C16 -0.30(17) . . . . ?
Fe2 C13 C17 C16 -59.62(11) . . . . ?
C14 C13 C17 Fe2 59.31(10) . . . . ?
C12 P1 C36 C35 -176.46(9) . . . . ?
C24 P1 C36 C35 -74.26(10) . . . . ?
P1 C36 C35 C30 -170.83(9) . . . . ?
C36 C35 C30 C34 -89.57(15) . . . . ?
C36 C35 C30 C31 90.07(15) . . . . ?
C36 C35 C30 Fe3 179.60(9) . . . . ?
C34 C30 C31 C32 -0.45(13) . . . . ?
C35 C30 C31 C32 179.86(11) . . . . ?
Fe3 C30 C31 C32 59.09(8) . . . . ?
C34 C30 C31 Fe3 -59.54(8) . . . . ?
C35 C30 C31 Fe3 120.76(12) . . . . ?
C30 C31 C32 C33 0.21(14) . . . . ?
Fe3 C31 C32 C33 59.38(9) . . . . ?
C30 C31 C32 Fe3 -59.17(8) . . . . ?
C31 C32 C33 C34 0.11(14) . . . . ?
Fe3 C32 C33 C34 59.18(9) . . . . ?
C31 C32 C33 Fe3 -59.07(8) . . . . ?
C31 C30 C34 C33 0.52(14) . . . . ?
C35 C30 C34 C33 -179.79(11) . . . . ?
Fe3 C30 C34 C33 -58.66(9) . . . . ?
C31 C30 C34 Fe3 59.17(8) . . . . ?
C35 C30 C34 Fe3 -121.13(12) . . . . ?
C32 C33 C34 C30 -0.39(15) . . . . ?
Fe3 C33 C34 C30 58.71(9) . . . . ?
C32 C33 C34 Fe3 -59.10(9) . . . . ?
C29 C25 C26 C27 -0.52(16) . . . . ?
Fe3 C25 C26 C27 -59.53(10) . . . . ?
C29 C25 C26 Fe3 59.02(10) . . . . ?
C25 C26 C27 C28 0.40(16) . . . . ?
Fe3 C26 C27 C28 -59.60(10) . . . . ?
C25 C26 C27 Fe3 60.00(10) . . . . ?
C26 C27 C28 C29 -0.13(16) . . . . ?
Fe3 C27 C28 C29 -59.47(10) . . . . ?
C26 C27 C28 Fe3 59.34(10) . . . . ?
C27 C28 C29 C25 -0.19(15) . . . . ?
Fe3 C28 C29 C25 -59.21(10) . . . . ?
C27 C28 C29 Fe3 59.02(9) . . . . ?
C26 C25 C29 C28 0.44(16) . . . . ?
Fe3 C25 C29 C28 59.06(9) . . . . ?
C26 C25 C29 Fe3 -58.62(10) . . . . ?

_refine_diff_density_max         1.280
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.089
_shelxl_version_number           2014-3


_database_code_depnum_ccdc_archive 'CCDC 1012822'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_5b

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H46 B F4 Fe3 O P'
_chemical_formula_weight         816.09

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'
B B 0.0013 0.0007 '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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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                   7.342(8)
_cell_length_b                   29.84(4)
_cell_length_c                   17.170(19)
_cell_angle_alpha                90
_cell_angle_beta                 106.475(19)
_cell_angle_gamma                90
_cell_volume                     3607(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    110(2)
_cell_measurement_reflns_used    9891
_cell_measurement_theta_min      2.57
_cell_measurement_theta_max      25.14

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_F_000             1688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.430
_exptl_crystal_size_mid          0.380
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.286
_shelx_estimated_absorpt_T_min   0.608
_shelx_estimated_absorpt_T_max   0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6321
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      110(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            59750
_diffrn_reflns_av_unetI/netI     0.0425
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.842
_diffrn_reflns_theta_max         28.578
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.950
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8738
_reflns_number_gt                6376
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0584P)²+11.6874P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8738
_refine_ls_number_parameters     444
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0869
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1522
_refine_ls_wR_factor_gt          0.1380
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_restrained_S_all      1.031
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C10 C 0.7144(6) 0.04619(15) 0.5252(3) 0.0354(9) Uani 1 1 d . . . . .
H10A H 0.7489 0.0144 0.5409 0.042 Uiso 1 1 calc R U . . .
C9 C 0.8169(6) 0.08495(16) 0.5620(3) 0.0367(10) Uani 1 1 d . . . . .
H9A H 0.9359 0.0850 0.6083 0.044 Uiso 1 1 calc R U . . .
C8 C 0.7212(6) 0.12356(14) 0.5221(3) 0.0338(9) Uani 1 1 d . . . . .
H8A H 0.7608 0.1554 0.5349 0.041 Uiso 1 1 calc R U . . .
C7 C 0.5578(6) 0.10853(14) 0.4602(2) 0.0323(9) Uani 1 1 d . . . . .
H7A H 0.4623 0.1281 0.4222 0.039 Uiso 1 1 calc R U . . .
C6 C 0.5544(6) 0.06089(14) 0.4622(2) 0.0310(9) Uani 1 1 d . . . . .
H6A H 0.4560 0.0412 0.4259 0.037 Uiso 1 1 calc R U . . .
Fe1 Fe 0.54559(7) 0.08689(2) 0.57218(3) 0.02258(13) Uani 1 1 d . . . . .
C1 C 0.4658(5) 0.12866(13) 0.6515(2) 0.0262(8) Uani 1 1 d . . . . .
C5 C 0.3012(5) 0.11262(14) 0.5909(2) 0.0300(8) Uani 1 1 d . . . . .
H5A H 0.2049 0.1316 0.5518 0.036 Uiso 1 1 calc R U . . .
C4 C 0.3011(6) 0.06478(14) 0.5950(3) 0.0339(9) Uani 1 1 d . . . . .
H4A H 0.2045 0.0445 0.5591 0.041 Uiso 1 1 calc R U . . .
C3 C 0.4617(6) 0.05076(14) 0.6579(3) 0.0359(10) Uani 1 1 d . . . . .
H3A H 0.4975 0.0191 0.6744 0.043 Uiso 1 1 calc R U . . .
C2 C 0.5650(6) 0.09027(14) 0.6933(2) 0.0317(9) Uani 1 1 d . . . . .
H2A H 0.6853 0.0909 0.7389 0.038 Uiso 1 1 calc R U . . .
C22 C 0.9797(7) 0.45254(18) 0.8604(3) 0.0453(12) Uani 1 1 d . . . . .
H22A H 0.9109 0.4619 0.9004 0.054 Uiso 1 1 calc R U . . .
C21 C 1.0575(6) 0.40934(18) 0.8548(3) 0.0453(12) Uani 1 1 d . . . . .
H21A H 1.0532 0.3830 0.8903 0.054 Uiso 1 1 calc R U . . .
C20 C 1.1419(6) 0.41012(17) 0.7899(3) 0.0451(11) Uani 1 1 d . . . . .
H20A H 1.2076 0.3845 0.7718 0.054 Uiso 1 1 calc R U . . .
C19 C 1.1164(6) 0.45395(16) 0.7552(3) 0.0398(10) Uani 1 1 d . . . . .
H19A H 1.1607 0.4644 0.7083 0.048 Uiso 1 1 calc R U . . .
C18 C 1.0158(7) 0.47993(15) 0.7988(3) 0.0414(11) Uani 1 1 d . . . . .
H18A H 0.9765 0.5119 0.7877 0.050 Uiso 1 1 calc R U . . .
Fe2 Fe 0.85889(7) 0.42498(2) 0.74808(3) 0.02452(14) Uani 1 1 d . . . . .
C13 C 0.6769(5) 0.37185(13) 0.7257(2) 0.0272(8) Uani 1 1 d . . . . .
C17 C 0.5827(5) 0.41142(13) 0.7419(2) 0.0292(8) Uani 1 1 d . . . . .
H17A H 0.5224 0.4153 0.7869 0.035 Uiso 1 1 calc R U . . .
C16 C 0.5918(6) 0.44447(13) 0.6830(2) 0.0315(9) Uani 1 1 d . . . . .
H16A H 0.5398 0.4756 0.6800 0.038 Uiso 1 1 calc R U . . .
C15 C 0.6884(6) 0.42570(13) 0.6295(2) 0.0310(8) Uani 1 1 d . . . . .
H15A H 0.7170 0.4414 0.5828 0.037 Uiso 1 1 calc R U . . .
C14 C 0.7417(6) 0.38088(13) 0.6556(2) 0.0307(8) Uani 1 1 d . . . . .
H14A H 0.8135 0.3597 0.6302 0.037 Uiso 1 1 calc R U . . .
C34 C 1.0932(8) 0.02827(15) 0.9190(3) 0.0486(12) Uani 1 1 d . . . . .
H34A H 1.1187 0.0069 0.8785 0.058 Uiso 1 1 calc R U . . .
C33 C 0.9212(8) 0.0523(2) 0.9111(4) 0.068(2) Uani 1 1 d . . . . .
H33A H 0.8034 0.0507 0.8644 0.081 Uiso 1 1 calc R U . . .
C32 C 0.9479(11) 0.0785(2) 0.9817(5) 0.082(2) Uani 1 1 d . . . . .
H32A H 0.8518 0.0989 0.9941 0.098 Uiso 1 1 calc R U . . .
C31 C 1.1313(11) 0.07011(19) 1.0326(3) 0.0667(18) Uani 1 1 d . . . . .
H31A H 1.1892 0.0840 1.0870 0.080 Uiso 1 1 calc R U . . .
C30 C 1.2193(7) 0.03965(15) 0.9940(3) 0.0453(11) Uani 1 1 d . . . . .
H30A H 1.3519 0.0281 1.0159 0.054 Uiso 1 1 calc R U . . .
Fe3 Fe 1.14158(9) 0.09578(2) 0.92335(4) 0.03191(16) Uani 1 1 d . . . . .
C25 C 1.0675(6) 0.15761(13) 0.8751(3) 0.0313(9) Uani 1 1 d . . . . .
C29 C 1.2331(7) 0.16027(15) 0.9439(3) 0.0438(11) Uani 1 1 d . . . . .
H29A H 1.2450 0.1778 0.9947 0.053 Uiso 1 1 calc R U . . .
C28 C 1.3763(7) 0.13289(18) 0.9273(4) 0.0579(16) Uani 1 1 d . . . . .
H28A H 1.5063 0.1278 0.9648 0.070 Uiso 1 1 calc R U . . .
C27 C 1.3038(8) 0.11378(19) 0.8499(4) 0.0621(17) Uani 1 1 d . . . . .
H27A H 1.3734 0.0927 0.8231 0.075 Uiso 1 1 calc R U . . .
C26 C 1.1138(7) 0.12915(16) 0.8162(3) 0.0434(11) Uani 1 1 d . . . . .
H26A H 1.0270 0.1208 0.7619 0.052 Uiso 1 1 calc R U . . .
P1 P 0.60395(14) 0.24138(3) 0.79237(6) 0.0234(2) Uani 1 1 d . . . . .
O1 O 0.1219(4) 0.29978(11) 0.94097(19) 0.0423(8) Uani 1 1 d . . . . .
H1A H 0.1024 0.3048 0.9861 0.063 Uiso 1 1 calc R U . . .
C11 C 0.5261(6) 0.17648(13) 0.6694(2) 0.0297(8) Uani 1 1 d . . . . .
H11A H 0.4760 0.1946 0.6196 0.036 Uiso 1 1 calc R U . . .
H11B H 0.6665 0.1782 0.6847 0.036 Uiso 1 1 calc R U . . .
C12 C 0.4549(5) 0.19659(12) 0.7387(2) 0.0263(8) Uani 1 1 d . . . . .
H12A H 0.4496 0.1725 0.7777 0.032 Uiso 1 1 calc R U . . .
H12B H 0.3242 0.2081 0.7155 0.032 Uiso 1 1 calc R U . . .
C24 C 0.5758(6) 0.29125(12) 0.7302(2) 0.0267(8) Uani 1 1 d . . . . .
H24A H 0.6046 0.2840 0.6786 0.032 Uiso 1 1 calc R U . . .
H24B H 0.4423 0.3015 0.7168 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7085(6) 0.32924(13) 0.7741(2) 0.0315(9) Uani 1 1 d . . . . .
H23A H 0.6861 0.3349 0.8275 0.038 Uiso 1 1 calc R U . . .
H23B H 0.8422 0.3197 0.7840 0.038 Uiso 1 1 calc R U . . .
C39 C 0.3071(6) 0.28155(14) 0.9536(2) 0.0301(8) Uani 1 1 d . . . . .
H39A H 0.3186 0.2534 0.9851 0.036 Uiso 1 1 calc R U . . .
H39B H 0.4031 0.3030 0.9850 0.036 Uiso 1 1 calc R U . . .
C38 C 0.3426(6) 0.27224(14) 0.8717(2) 0.0297(8) Uani 1 1 d . . . . .
H38A H 0.2482 0.2503 0.8408 0.036 Uiso 1 1 calc R U . . .
H38B H 0.3280 0.3003 0.8397 0.036 Uiso 1 1 calc R U . . .
C37 C 0.5422(6) 0.25371(13) 0.8848(2) 0.0294(8) Uani 1 1 d . . . . .
H37A H 0.5548 0.2259 0.9174 0.035 Uiso 1 1 calc R U . . .
H37B H 0.6344 0.2757 0.9168 0.035 Uiso 1 1 calc R U . . .
C36 C 0.8480(5) 0.22320(13) 0.8206(2) 0.0280(8) Uani 1 1 d . . . . .
H36A H 0.8898 0.2197 0.7710 0.034 Uiso 1 1 calc R U . . .
H36B H 0.9282 0.2465 0.8548 0.034 Uiso 1 1 calc R U . . .
C35 C 0.8772(6) 0.17829(14) 0.8677(3) 0.0329(9) Uani 1 1 d . . . . .
H35A H 0.8639 0.1835 0.9228 0.039 Uiso 1 1 calc R U . . .
H35B H 0.7766 0.1570 0.8395 0.039 Uiso 1 1 calc R U . . .
B1 B -0.0298(8) 0.2420(2) 1.1059(3) 0.0457(13) Uani 1 1 d . . . . .
F1 F 0.0399(7) 0.2286(2) 1.1834(2) 0.1218(19) Uani 1 1 d . . . . .
F2 F 0.0193(12) 0.2823(2) 1.0879(6) 0.203(4) Uani 1 1 d . . . . .
F3 F -0.2101(8) 0.2378(4) 1.0846(4) 0.237(5) Uani 1 1 d . . . . .
F4 F 0.049(2) 0.2189(4) 1.0665(6) 0.323(8) Uani 1 1 d . . . . .


_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
C10 C6 1.422(6) . ?
C10 C9 1.426(7) . ?
C10 Fe1 2.057(4) . ?
C10 H10A 1.0000 . ?
C9 C8 1.420(6) . ?
C9 Fe1 2.048(4) . ?
C9 H9A 1.0000 . ?
C8 C7 1.431(6) . ?
C8 Fe1 2.056(4) . ?
C8 H8A 1.0000 . ?
C7 C6 1.422(6) . ?
C7 Fe1 2.054(4) . ?
C7 H7A 1.0000 . ?
C6 Fe1 2.060(4) . ?
C6 H6A 1.0000 . ?
Fe1 C2 2.047(4) . ?
Fe1 C1 2.051(4) . ?
Fe1 C4 2.051(4) . ?
Fe1 C3 2.056(4) . ?
Fe1 C5 2.059(4) . ?
C1 C2 1.436(6) . ?
C1 C5 1.436(5) . ?
C1 C11 1.500(5) . ?
C5 C4 1.429(6) . ?
C5 H5A 1.0000 . ?
C4 C3 1.418(6) . ?
C4 H4A 1.0000 . ?
C3 C2 1.440(6) . ?
C3 H3A 1.0000 . ?
C2 H2A 1.0000 . ?
C22 C18 1.421(7) . ?
C22 C21 1.424(8) . ?
C22 Fe2 2.053(5) . ?
C22 H22A 1.0000 . ?
C21 C20 1.421(7) . ?
C21 Fe2 2.046(5) . ?
C21 H21A 1.0000 . ?
C20 C19 1.428(7) . ?
C20 Fe2 2.045(5) . ?
C20 H20A 1.0000 . ?
C19 C18 1.422(7) . ?
C19 Fe2 2.051(5) . ?
C19 H19A 1.0000 . ?
C18 Fe2 2.051(4) . ?
C18 H18A 1.0000 . ?
Fe2 C13 2.039(4) . ?
Fe2 C17 2.041(5) . ?
Fe2 C16 2.047(4) . ?
Fe2 C14 2.054(4) . ?
Fe2 C15 2.066(4) . ?
C13 C17 1.435(6) . ?
C13 C14 1.439(6) . ?
C13 C23 1.501(5) . ?
C17 C16 1.428(6) . ?
C17 H17A 1.0000 . ?
C16 C15 1.425(6) . ?
C16 H16A 1.0000 . ?
C15 C14 1.430(6) . ?
C15 H15A 1.0000 . ?
C14 H14A 1.0000 . ?
C34 C30 1.398(7) . ?
C34 C33 1.424(8) . ?
C34 Fe3 2.043(5) . ?
C34 H34A 1.0000 . ?
C33 C32 1.410(10) . ?
C33 Fe3 2.038(5) . ?
C33 H33A 1.0000 . ?
C32 C31 1.404(10) . ?
C32 Fe3 2.025(5) . ?
C32 H32A 1.0000 . ?
C31 C30 1.388(8) . ?
C31 Fe3 2.047(5) . ?
C31 H31A 1.0000 . ?
C30 Fe3 2.052(5) . ?
C30 H30A 1.0000 . ?
Fe3 C25 2.032(4) . ?
Fe3 C28 2.033(5) . ?
Fe3 C29 2.036(5) . ?
Fe3 C27 2.037(5) . ?
Fe3 C26 2.051(5) . ?
C25 C26 1.434(6) . ?
C25 C29 1.437(6) . ?
C25 C35 1.499(6) . ?
C29 C28 1.423(7) . ?
C29 H29A 1.0000 . ?
C28 C27 1.405(9) . ?
C28 H28A 1.0000 . ?
C27 C26 1.426(7) . ?
C27 H27A 1.0000 . ?
C26 H26A 1.0000 . ?
P1 C36 1.802(4) . ?
P1 C12 1.806(4) . ?
P1 C37 1.808(4) . ?
P1 C24 1.809(4) . ?
O1 C39 1.423(5) . ?
O1 H1A 0.8400 . ?
C11 C12 1.551(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C24 C23 1.545(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C39 C38 1.527(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C38 C37 1.522(6) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C36 C35 1.548(5) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
B1 F4 1.222(9) . ?
B1 F3 1.275(8) . ?
B1 F2 1.317(9) . ?
B1 F1 1.343(7) . ?

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
C6 C10 C9 107.8(4) . . ?
C6 C10 Fe1 69.9(2) . . ?
C9 C10 Fe1 69.4(2) . . ?
C6 C10 H10A 126.1 . . ?
C9 C10 H10A 126.1 . . ?
Fe1 C10 H10A 126.1 . . ?
C8 C9 C10 108.5(4) . . ?
C8 C9 Fe1 70.0(2) . . ?
C10 C9 Fe1 70.0(2) . . ?
C8 C9 H9A 125.7 . . ?
C10 C9 H9A 125.7 . . ?
Fe1 C9 H9A 125.7 . . ?
C9 C8 C7 107.5(4) . . ?
C9 C8 Fe1 69.5(2) . . ?
C7 C8 Fe1 69.6(2) . . ?
C9 C8 H8A 126.3 . . ?
C7 C8 H8A 126.3 . . ?
Fe1 C8 H8A 126.3 . . ?
C6 C7 C8 108.2(4) . . ?
C6 C7 Fe1 70.0(2) . . ?
C8 C7 Fe1 69.7(2) . . ?
C6 C7 H7A 125.9 . . ?
C8 C7 H7A 125.9 . . ?
Fe1 C7 H7A 125.9 . . ?
C10 C6 C7 108.1(4) . . ?
C10 C6 Fe1 69.7(2) . . ?
C7 C6 Fe1 69.6(2) . . ?
C10 C6 H6A 126.0 . . ?
C7 C6 H6A 126.0 . . ?
Fe1 C6 H6A 126.0 . . ?
C2 Fe1 C9 107.37(18) . . ?
C2 Fe1 C1 41.02(16) . . ?
C9 Fe1 C1 122.77(17) . . ?
C2 Fe1 C4 68.56(18) . . ?
C9 Fe1 C4 158.65(19) . . ?
C1 Fe1 C4 68.81(16) . . ?
C2 Fe1 C7 157.94(17) . . ?
C9 Fe1 C7 68.15(18) . . ?
C1 Fe1 C7 121.82(17) . . ?
C4 Fe1 C7 123.54(18) . . ?
C2 Fe1 C3 41.10(17) . . ?
C9 Fe1 C3 122.83(18) . . ?
C1 Fe1 C3 69.06(18) . . ?
C4 Fe1 C3 40.40(18) . . ?
C7 Fe1 C3 159.55(18) . . ?
C2 Fe1 C8 121.83(17) . . ?
C9 Fe1 C8 40.50(18) . . ?
C1 Fe1 C8 106.58(18) . . ?
C4 Fe1 C8 159.59(18) . . ?
C7 Fe1 C8 40.75(17) . . ?
C3 Fe1 C8 158.36(18) . . ?
C2 Fe1 C10 123.48(17) . . ?
C9 Fe1 C10 40.66(18) . . ?
C1 Fe1 C10 159.55(17) . . ?
C4 Fe1 C10 122.83(19) . . ?
C7 Fe1 C10 68.13(18) . . ?
C3 Fe1 C10 107.91(18) . . ?
C8 Fe1 C10 68.37(19) . . ?
C2 Fe1 C5 68.65(17) . . ?
C9 Fe1 C5 159.23(18) . . ?
C1 Fe1 C5 40.89(15) . . ?
C4 Fe1 C5 40.70(17) . . ?
C7 Fe1 C5 107.45(18) . . ?
C3 Fe1 C5 68.44(18) . . ?
C8 Fe1 C5 122.97(19) . . ?
C10 Fe1 C5 158.47(17) . . ?
C2 Fe1 C6 159.92(17) . . ?
C9 Fe1 C6 68.12(17) . . ?
C1 Fe1 C6 158.02(16) . . ?
C4 Fe1 C6 108.10(17) . . ?
C7 Fe1 C6 40.45(17) . . ?
C3 Fe1 C6 123.59(18) . . ?
C8 Fe1 C6 68.32(17) . . ?
C10 Fe1 C6 40.42(17) . . ?
C5 Fe1 C6 122.60(17) . . ?
C2 C1 C5 107.5(3) . . ?
C2 C1 C11 125.4(4) . . ?
C5 C1 C11 127.2(4) . . ?
C2 C1 Fe1 69.3(2) . . ?
C5 C1 Fe1 69.8(2) . . ?
C11 C1 Fe1 126.2(3) . . ?
C4 C5 C1 108.0(4) . . ?
C4 C5 Fe1 69.4(2) . . ?
C1 C5 Fe1 69.3(2) . . ?
C4 C5 H5A 126.0 . . ?
C1 C5 H5A 126.0 . . ?
Fe1 C5 H5A 126.0 . . ?
C3 C4 C5 108.7(4) . . ?
C3 C4 Fe1 70.0(2) . . ?
C5 C4 Fe1 69.9(2) . . ?
C3 C4 H4A 125.6 . . ?
C5 C4 H4A 125.6 . . ?
Fe1 C4 H4A 125.6 . . ?
C4 C3 C2 107.7(4) . . ?
C4 C3 Fe1 69.6(2) . . ?
C2 C3 Fe1 69.1(2) . . ?
C4 C3 H3A 126.1 . . ?
C2 C3 H3A 126.1 . . ?
Fe1 C3 H3A 126.1 . . ?
C1 C2 C3 108.1(4) . . ?
C1 C2 Fe1 69.7(2) . . ?
C3 C2 Fe1 69.8(2) . . ?
C1 C2 H2A 125.9 . . ?
C3 C2 H2A 125.9 . . ?
Fe1 C2 H2A 125.9 . . ?
C18 C22 C21 107.9(4) . . ?
C18 C22 Fe2 69.7(3) . . ?
C21 C22 Fe2 69.4(3) . . ?
C18 C22 H22A 126.1 . . ?
C21 C22 H22A 126.1 . . ?
Fe2 C22 H22A 126.1 . . ?
C20 C21 C22 108.1(4) . . ?
C20 C21 Fe2 69.6(3) . . ?
C22 C21 Fe2 69.9(3) . . ?
C20 C21 H21A 125.9 . . ?
C22 C21 H21A 125.9 . . ?
Fe2 C21 H21A 125.9 . . ?
C21 C20 C19 108.0(4) . . ?
C21 C20 Fe2 69.7(3) . . ?
C19 C20 Fe2 69.8(2) . . ?
C21 C20 H20A 126.0 . . ?
C19 C20 H20A 126.0 . . ?
Fe2 C20 H20A 126.0 . . ?
C18 C19 C20 107.8(4) . . ?
C18 C19 Fe2 69.7(3) . . ?
C20 C19 Fe2 69.4(2) . . ?
C18 C19 H19A 126.1 . . ?
C20 C19 H19A 126.1 . . ?
Fe2 C19 H19A 126.1 . . ?
C22 C18 C19 108.3(4) . . ?
C22 C18 Fe2 69.8(3) . . ?
C19 C18 Fe2 69.7(3) . . ?
C22 C18 H18A 125.9 . . ?
C19 C18 H18A 125.9 . . ?
Fe2 C18 H18A 125.9 . . ?
C13 Fe2 C17 41.20(16) . . ?
C13 Fe2 C20 116.35(19) . . ?
C17 Fe2 C20 150.55(19) . . ?
C13 Fe2 C21 104.73(18) . . ?
C17 Fe2 C21 116.53(18) . . ?
C20 Fe2 C21 40.6(2) . . ?
C13 Fe2 C16 69.07(17) . . ?
C17 Fe2 C16 40.88(16) . . ?
C20 Fe2 C16 166.87(19) . . ?
C21 Fe2 C16 152.0(2) . . ?
C13 Fe2 C18 164.01(18) . . ?
C17 Fe2 C18 127.65(19) . . ?
C20 Fe2 C18 68.4(2) . . ?
C21 Fe2 C18 68.3(2) . . ?
C16 Fe2 C18 109.90(19) . . ?
C13 Fe2 C19 151.99(18) . . ?
C17 Fe2 C19 166.48(18) . . ?
C20 Fe2 C19 40.8(2) . . ?
C21 Fe2 C19 68.43(19) . . ?
C16 Fe2 C19 129.55(19) . . ?
C18 Fe2 C19 40.57(19) . . ?
C13 Fe2 C22 125.06(18) . . ?
C17 Fe2 C22 106.65(19) . . ?
C20 Fe2 C22 68.4(2) . . ?
C21 Fe2 C22 40.7(2) . . ?
C16 Fe2 C22 119.4(2) . . ?
C18 Fe2 C22 40.51(19) . . ?
C19 Fe2 C22 68.3(2) . . ?
C13 Fe2 C14 41.17(16) . . ?
C17 Fe2 C14 68.93(17) . . ?
C20 Fe2 C14 107.1(2) . . ?
C21 Fe2 C14 125.6(2) . . ?
C16 Fe2 C14 68.51(17) . . ?
C18 Fe2 C14 154.46(18) . . ?
C19 Fe2 C14 119.53(19) . . ?
C22 Fe2 C14 163.30(19) . . ?
C13 Fe2 C15 68.94(16) . . ?
C17 Fe2 C15 68.62(17) . . ?
C20 Fe2 C15 128.3(2) . . ?
C21 Fe2 C15 164.5(2) . . ?
C16 Fe2 C15 40.54(16) . . ?
C18 Fe2 C15 121.36(18) . . ?
C19 Fe2 C15 110.15(18) . . ?
C22 Fe2 C15 154.4(2) . . ?
C14 Fe2 C15 40.61(16) . . ?
C17 C13 C14 107.5(3) . . ?
C17 C13 C23 126.6(4) . . ?
C14 C13 C23 125.9(4) . . ?
C17 C13 Fe2 69.5(2) . . ?
C14 C13 Fe2 70.0(2) . . ?
C23 C13 Fe2 124.3(3) . . ?
C16 C17 C13 108.0(4) . . ?
C16 C17 Fe2 69.8(2) . . ?
C13 C17 Fe2 69.3(2) . . ?
C16 C17 H17A 126.0 . . ?
C13 C17 H17A 126.0 . . ?
Fe2 C17 H17A 126.0 . . ?
C15 C16 C17 108.5(4) . . ?
C15 C16 Fe2 70.4(2) . . ?
C17 C16 Fe2 69.3(2) . . ?
C15 C16 H16A 125.8 . . ?
C17 C16 H16A 125.8 . . ?
Fe2 C16 H16A 125.8 . . ?
C16 C15 C14 107.9(3) . . ?
C16 C15 Fe2 69.0(2) . . ?
C14 C15 Fe2 69.2(2) . . ?
C16 C15 H15A 126.0 . . ?
C14 C15 H15A 126.0 . . ?
Fe2 C15 H15A 126.0 . . ?
C15 C14 C13 108.2(4) . . ?
C15 C14 Fe2 70.2(2) . . ?
C13 C14 Fe2 68.8(2) . . ?
C15 C14 H14A 125.9 . . ?
C13 C14 H14A 125.9 . . ?
Fe2 C14 H14A 125.9 . . ?
C30 C34 C33 107.7(5) . . ?
C30 C34 Fe3 70.4(3) . . ?
C33 C34 Fe3 69.4(3) . . ?
C30 C34 H34A 126.2 . . ?
C33 C34 H34A 126.2 . . ?
Fe3 C34 H34A 126.2 . . ?
C32 C33 C34 107.1(5) . . ?
C32 C33 Fe3 69.2(3) . . ?
C34 C33 Fe3 69.8(3) . . ?
C32 C33 H33A 126.5 . . ?
C34 C33 H33A 126.5 . . ?
Fe3 C33 H33A 126.5 . . ?
C31 C32 C33 108.1(5) . . ?
C31 C32 Fe3 70.7(3) . . ?
C33 C32 Fe3 70.2(3) . . ?
C31 C32 H32A 125.9 . . ?
C33 C32 H32A 125.9 . . ?
Fe3 C32 H32A 125.9 . . ?
C30 C31 C32 108.3(6) . . ?
C30 C31 Fe3 70.4(3) . . ?
C32 C31 Fe3 69.0(3) . . ?
C30 C31 H31A 125.9 . . ?
C32 C31 H31A 125.9 . . ?
Fe3 C31 H31A 125.9 . . ?
C31 C30 C34 108.8(5) . . ?
C31 C30 Fe3 70.0(3) . . ?
C34 C30 Fe3 69.7(3) . . ?
C31 C30 H30A 125.6 . . ?
C34 C30 H30A 125.6 . . ?
Fe3 C30 H30A 125.6 . . ?
C32 Fe3 C25 106.8(2) . . ?
C32 Fe3 C28 146.1(3) . . ?
C25 Fe3 C28 69.23(19) . . ?
C32 Fe3 C29 113.5(3) . . ?
C25 Fe3 C29 41.37(18) . . ?
C28 Fe3 C29 40.9(2) . . ?
C32 Fe3 C27 171.7(3) . . ?
C25 Fe3 C27 69.2(2) . . ?
C28 Fe3 C27 40.4(3) . . ?
C29 Fe3 C27 68.7(2) . . ?
C32 Fe3 C33 40.6(3) . . ?
C25 Fe3 C33 115.1(2) . . ?
C28 Fe3 C33 172.2(3) . . ?
C29 Fe3 C33 146.4(2) . . ?
C27 Fe3 C33 133.6(3) . . ?
C32 Fe3 C34 68.1(2) . . ?
C25 Fe3 C34 148.9(2) . . ?
C28 Fe3 C34 132.5(2) . . ?
C29 Fe3 C34 169.6(2) . . ?
C27 Fe3 C34 111.3(2) . . ?
C33 Fe3 C34 40.8(2) . . ?
C32 Fe3 C31 40.3(3) . . ?
C25 Fe3 C31 129.6(2) . . ?
C28 Fe3 C31 115.1(3) . . ?
C29 Fe3 C31 106.9(2) . . ?
C27 Fe3 C31 147.8(3) . . ?
C33 Fe3 C31 67.8(3) . . ?
C34 Fe3 C31 67.2(2) . . ?
C32 Fe3 C26 131.5(3) . . ?
C25 Fe3 C26 41.12(18) . . ?
C28 Fe3 C26 68.5(2) . . ?
C29 Fe3 C26 68.9(2) . . ?
C27 Fe3 C26 40.8(2) . . ?
C33 Fe3 C26 110.0(2) . . ?
C34 Fe3 C26 118.3(2) . . ?
C31 Fe3 C26 169.6(2) . . ?
C32 Fe3 C30 67.4(2) . . ?
C25 Fe3 C30 168.4(2) . . ?
C28 Fe3 C30 109.5(2) . . ?
C29 Fe3 C30 130.3(2) . . ?
C27 Fe3 C30 117.9(2) . . ?
C33 Fe3 C30 67.7(2) . . ?
C34 Fe3 C30 39.9(2) . . ?
C31 Fe3 C30 39.6(2) . . ?
C26 Fe3 C30 150.1(2) . . ?
C26 C25 C29 107.4(4) . . ?
C26 C25 C35 125.8(4) . . ?
C29 C25 C35 126.7(4) . . ?
C26 C25 Fe3 70.1(3) . . ?
C29 C25 Fe3 69.5(2) . . ?
C35 C25 Fe3 122.9(3) . . ?
C28 C29 C25 107.7(5) . . ?
C28 C29 Fe3 69.4(3) . . ?
C25 C29 Fe3 69.2(2) . . ?
C28 C29 H29A 126.1 . . ?
C25 C29 H29A 126.1 . . ?
Fe3 C29 H29A 126.1 . . ?
C27 C28 C29 108.6(5) . . ?
C27 C28 Fe3 70.0(3) . . ?
C29 C28 Fe3 69.6(3) . . ?
C27 C28 H28A 125.7 . . ?
C29 C28 H28A 125.7 . . ?
Fe3 C28 H28A 125.7 . . ?
C28 C27 C26 108.5(5) . . ?
C28 C27 Fe3 69.6(3) . . ?
C26 C27 Fe3 70.1(3) . . ?
C28 C27 H27A 125.7 . . ?
C26 C27 H27A 125.7 . . ?
Fe3 C27 H27A 125.7 . . ?
C27 C26 C25 107.7(5) . . ?
C27 C26 Fe3 69.1(3) . . ?
C25 C26 Fe3 68.7(2) . . ?
C27 C26 H26A 126.1 . . ?
C25 C26 H26A 126.1 . . ?
Fe3 C26 H26A 126.1 . . ?
C36 P1 C12 109.09(19) . . ?
C36 P1 C37 107.61(19) . . ?
C12 P1 C37 109.39(19) . . ?
C36 P1 C24 110.18(18) . . ?
C12 P1 C24 110.88(19) . . ?
C37 P1 C24 109.63(19) . . ?
C39 O1 H1A 109.5 . . ?
C1 C11 C12 112.4(3) . . ?
C1 C11 H11A 109.1 . . ?
C12 C11 H11A 109.1 . . ?
C1 C11 H11B 109.1 . . ?
C12 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 P1 113.0(3) . . ?
C11 C12 H12A 109.0 . . ?
P1 C12 H12A 109.0 . . ?
C11 C12 H12B 109.0 . . ?
P1 C12 H12B 109.0 . . ?
H12A C12 H12B 107.8 . . ?
C23 C24 P1 111.4(3) . . ?
C23 C24 H24A 109.3 . . ?
P1 C24 H24A 109.3 . . ?
C23 C24 H24B 109.3 . . ?
P1 C24 H24B 109.3 . . ?
H24A C24 H24B 108.0 . . ?
C13 C23 C24 112.0(3) . . ?
C13 C23 H23A 109.2 . . ?
C24 C23 H23A 109.2 . . ?
C13 C23 H23B 109.2 . . ?
C24 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
O1 C39 C38 109.5(3) . . ?
O1 C39 H39A 109.8 . . ?
C38 C39 H39A 109.8 . . ?
O1 C39 H39B 109.8 . . ?
C38 C39 H39B 109.8 . . ?
H39A C39 H39B 108.2 . . ?
C37 C38 C39 109.8(3) . . ?
C37 C38 H38A 109.7 . . ?
C39 C38 H38A 109.7 . . ?
C37 C38 H38B 109.7 . . ?
C39 C38 H38B 109.7 . . ?
H38A C38 H38B 108.2 . . ?
C38 C37 P1 114.5(3) . . ?
C38 C37 H37A 108.6 . . ?
P1 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
P1 C37 H37B 108.6 . . ?
H37A C37 H37B 107.6 . . ?
C35 C36 P1 112.4(3) . . ?
C35 C36 H36A 109.1 . . ?
P1 C36 H36A 109.1 . . ?
C35 C36 H36B 109.1 . . ?
P1 C36 H36B 109.1 . . ?
H36A C36 H36B 107.8 . . ?
C25 C35 C36 112.9(3) . . ?
C25 C35 H35A 109.0 . . ?
C36 C35 H35A 109.0 . . ?
C25 C35 H35B 109.0 . . ?
C36 C35 H35B 109.0 . . ?
H35A C35 H35B 107.8 . . ?
F4 B1 F3 113.7(10) . . ?
F4 B1 F2 100.5(8) . . ?
F3 B1 F2 110.7(7) . . ?
F4 B1 F1 105.8(7) . . ?
F3 B1 F1 109.2(5) . . ?
F2 B1 F1 116.8(6) . . ?

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
C6 C10 C9 C8 0.0(4) . . . . ?
Fe1 C10 C9 C8 -59.6(3) . . . . ?
C6 C10 C9 Fe1 59.6(3) . . . . ?
C10 C9 C8 C7 0.2(4) . . . . ?
Fe1 C9 C8 C7 -59.4(3) . . . . ?
C10 C9 C8 Fe1 59.6(3) . . . . ?
C9 C8 C7 C6 -0.2(4) . . . . ?
Fe1 C8 C7 C6 -59.6(3) . . . . ?
C9 C8 C7 Fe1 59.4(3) . . . . ?
C9 C10 C6 C7 -0.1(4) . . . . ?
Fe1 C10 C6 C7 59.1(3) . . . . ?
C9 C10 C6 Fe1 -59.3(3) . . . . ?
C8 C7 C6 C10 0.2(4) . . . . ?
Fe1 C7 C6 C10 -59.2(3) . . . . ?
C8 C7 C6 Fe1 59.4(3) . . . . ?
C2 C1 C5 C4 -0.6(4) . . . . ?
C11 C1 C5 C4 179.4(4) . . . . ?
Fe1 C1 C5 C4 58.7(3) . . . . ?
C2 C1 C5 Fe1 -59.4(3) . . . . ?
C11 C1 C5 Fe1 120.7(4) . . . . ?
C1 C5 C4 C3 0.8(5) . . . . ?
Fe1 C5 C4 C3 59.4(3) . . . . ?
C1 C5 C4 Fe1 -58.7(3) . . . . ?
C5 C4 C3 C2 -0.6(5) . . . . ?
Fe1 C4 C3 C2 58.8(3) . . . . ?
C5 C4 C3 Fe1 -59.4(3) . . . . ?
C5 C1 C2 C3 0.3(4) . . . . ?
C11 C1 C2 C3 -179.8(4) . . . . ?
Fe1 C1 C2 C3 -59.4(3) . . . . ?
C5 C1 C2 Fe1 59.7(3) . . . . ?
C11 C1 C2 Fe1 -120.4(4) . . . . ?
C4 C3 C2 C1 0.2(4) . . . . ?
Fe1 C3 C2 C1 59.3(3) . . . . ?
C4 C3 C2 Fe1 -59.1(3) . . . . ?
C18 C22 C21 C20 0.2(5) . . . . ?
Fe2 C22 C21 C20 59.4(3) . . . . ?
C18 C22 C21 Fe2 -59.2(3) . . . . ?
C22 C21 C20 C19 0.0(5) . . . . ?
Fe2 C21 C20 C19 59.6(3) . . . . ?
C22 C21 C20 Fe2 -59.6(3) . . . . ?
C21 C20 C19 C18 -0.1(5) . . . . ?
Fe2 C20 C19 C18 59.4(3) . . . . ?
C21 C20 C19 Fe2 -59.5(3) . . . . ?
C21 C22 C18 C19 -0.3(5) . . . . ?
Fe2 C22 C18 C19 -59.3(3) . . . . ?
C21 C22 C18 Fe2 59.1(3) . . . . ?
C20 C19 C18 C22 0.3(5) . . . . ?
Fe2 C19 C18 C22 59.4(3) . . . . ?
C20 C19 C18 Fe2 -59.2(3) . . . . ?
C14 C13 C17 C16 -0.7(4) . . . . ?
C23 C13 C17 C16 177.5(4) . . . . ?
Fe2 C13 C17 C16 59.3(3) . . . . ?
C14 C13 C17 Fe2 -59.9(3) . . . . ?
C23 C13 C17 Fe2 118.2(4) . . . . ?
C13 C17 C16 C15 0.8(4) . . . . ?
Fe2 C17 C16 C15 59.8(3) . . . . ?
C13 C17 C16 Fe2 -59.0(3) . . . . ?
C17 C16 C15 C14 -0.6(5) . . . . ?
Fe2 C16 C15 C14 58.5(3) . . . . ?
C17 C16 C15 Fe2 -59.1(3) . . . . ?
C16 C15 C14 C13 0.2(4) . . . . ?
Fe2 C15 C14 C13 58.5(3) . . . . ?
C16 C15 C14 Fe2 -58.3(3) . . . . ?
C17 C13 C14 C15 0.3(4) . . . . ?
C23 C13 C14 C15 -177.9(4) . . . . ?
Fe2 C13 C14 C15 -59.3(3) . . . . ?
C17 C13 C14 Fe2 59.6(3) . . . . ?
C23 C13 C14 Fe2 -118.5(4) . . . . ?
C30 C34 C33 C32 0.8(6) . . . . ?
Fe3 C34 C33 C32 -59.4(4) . . . . ?
C30 C34 C33 Fe3 60.2(3) . . . . ?
C34 C33 C32 C31 -1.0(6) . . . . ?
Fe3 C33 C32 C31 -60.8(4) . . . . ?
C34 C33 C32 Fe3 59.8(4) . . . . ?
C33 C32 C31 C30 0.9(6) . . . . ?
Fe3 C32 C31 C30 -59.6(4) . . . . ?
C33 C32 C31 Fe3 60.5(4) . . . . ?
C32 C31 C30 C34 -0.4(6) . . . . ?
Fe3 C31 C30 C34 -59.1(3) . . . . ?
C32 C31 C30 Fe3 58.7(4) . . . . ?
C33 C34 C30 C31 -0.3(5) . . . . ?
Fe3 C34 C30 C31 59.3(4) . . . . ?
C33 C34 C30 Fe3 -59.6(3) . . . . ?
C26 C25 C29 C28 -1.3(5) . . . . ?
C35 C25 C29 C28 175.3(4) . . . . ?
Fe3 C25 C29 C28 58.9(3) . . . . ?
C26 C25 C29 Fe3 -60.2(3) . . . . ?
C35 C25 C29 Fe3 116.4(4) . . . . ?
C25 C29 C28 C27 0.5(5) . . . . ?
Fe3 C29 C28 C27 59.3(3) . . . . ?
C25 C29 C28 Fe3 -58.8(3) . . . . ?
C29 C28 C27 C26 0.4(6) . . . . ?
Fe3 C28 C27 C26 59.5(3) . . . . ?
C29 C28 C27 Fe3 -59.1(3) . . . . ?
C28 C27 C26 C25 -1.2(5) . . . . ?
Fe3 C27 C26 C25 58.0(3) . . . . ?
C28 C27 C26 Fe3 -59.2(3) . . . . ?
C29 C25 C26 C27 1.5(5) . . . . ?
C35 C25 C26 C27 -175.1(4) . . . . ?
Fe3 C25 C26 C27 -58.2(3) . . . . ?
C29 C25 C26 Fe3 59.7(3) . . . . ?
C35 C25 C26 Fe3 -116.9(4) . . . . ?
C2 C1 C11 C12 -85.3(5) . . . . ?
C5 C1 C11 C12 94.5(5) . . . . ?
Fe1 C1 C11 C12 -174.4(3) . . . . ?
C1 C11 C12 P1 153.3(3) . . . . ?
C36 P1 C12 C11 -49.6(3) . . . . ?
C37 P1 C12 C11 -167.1(3) . . . . ?
C24 P1 C12 C11 71.9(3) . . . . ?
C36 P1 C24 C23 -56.9(3) . . . . ?
C12 P1 C24 C23 -177.8(3) . . . . ?
C37 P1 C24 C23 61.4(3) . . . . ?
C17 C13 C23 C24 105.9(5) . . . . ?
C14 C13 C23 C24 -76.3(5) . . . . ?
Fe2 C13 C23 C24 -165.3(3) . . . . ?
P1 C24 C23 C13 -176.0(3) . . . . ?
O1 C39 C38 C37 178.7(3) . . . . ?
C39 C38 C37 P1 -179.7(3) . . . . ?
C36 P1 C37 C38 176.6(3) . . . . ?
C12 P1 C37 C38 -65.0(3) . . . . ?
C24 P1 C37 C38 56.8(3) . . . . ?
C12 P1 C36 C35 -53.1(3) . . . . ?
C37 P1 C36 C35 65.5(3) . . . . ?
C24 P1 C36 C35 -175.0(3) . . . . ?
C26 C25 C35 C36 -85.6(5) . . . . ?
C29 C25 C35 C36 98.5(5) . . . . ?
Fe3 C25 C35 C36 -173.8(3) . . . . ?
P1 C36 C35 C25 167.0(3) . . . . ?

_refine_diff_density_max         1.575
_refine_diff_density_min         -1.109
_refine_diff_density_rms         0.102

_shelxl_version_number           2013-3



_database_code_depnum_ccdc_archive 'CCDC 1012823'
