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

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

data_I
_database_code_depnum_ccdc_archive 'CCDC 1049712'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;


_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 Cl2 Fe P2'
_chemical_formula_sum            'C26 H24 Cl2 Fe P2'
_chemical_formula_weight         525.14

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   12.9494(18)
_cell_length_b                   11.4113(16)
_cell_length_c                   16.745(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.262(2)
_cell_angle_gamma                90.00
_cell_volume                     2434.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7886
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.53

_exptl_crystal_description       block
_exptl_crystal_colour            'pale blue'
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             1080
_exptl_absorpt_coefficient_mu    0.982
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.475
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS 2007/2'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 8.366
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17168
_diffrn_reflns_av_R_equivalents  0.060
_diffrn_reflns_av_sigmaI/netI    0.049
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.19
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4281
_reflns_number_gt                4027
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'

_refine_special_details          
; 

;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.032P)²+13.00P] 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         4281
_refine_ls_number_parameters     280
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0837
_refine_ls_R_factor_gt           0.0784
_refine_ls_wR_factor_ref         0.161
_refine_ls_wR_factor_gt          0.159
_refine_ls_goodness_of_fit_ref   1.33
_refine_ls_restrained_S_all      1.33
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.26436(6) 0.12679(7) 0.04512(4) 0.0141(2) Uani 1 1 d . . .
Cl1 Cl 0.35343(11) 0.27624(12) 0.00304(8) 0.0211(3) Uani 1 1 d . . .
Cl2 Cl 0.25676(12) 0.07802(13) 0.17354(8) 0.0218(3) Uani 1 1 d . . .
P1 P 0.08024(11) 0.17156(13) -0.00691(8) 0.0146(3) Uani 1 1 d . . .
P2 P 0.32818(11) -0.03900(12) -0.02914(8) 0.0135(3) Uani 1 1 d . . .
C1 C -0.0090(5) 0.0592(5) 0.0193(3) 0.0182(12) Uani 1 1 d . . .
H1B H 0.0020 0.0503 0.0790 0.022 Uiso 1 1 calc R . .
H1A H -0.0824 0.0844 0.0004 0.022 Uiso 1 1 calc R . .
C2 C 0.4636(4) -0.0046(5) -0.0419(3) 0.0156(12) Uani 1 1 d . . .
H2B H 0.4897 -0.0668 -0.0744 0.019 Uiso 1 1 calc R . .
H2A H 0.4644 0.0705 -0.0714 0.019 Uiso 1 1 calc R . .
C3 C 0.0344(4) 0.2991(5) 0.0420(3) 0.0153(11) Uani 1 1 d . . .
C4 C 0.0935(5) 0.3395(5) 0.1138(4) 0.0271(14) Uani 1 1 d . . .
H4 H 0.1599 0.3051 0.1336 0.032 Uiso 1 1 calc R . .
C5 C 0.0573(6) 0.4296(6) 0.1574(4) 0.0313(16) Uani 1 1 d . . .
H5 H 0.0981 0.4556 0.2071 0.038 Uiso 1 1 calc R . .
C6 C -0.0375(5) 0.4806(5) 0.1282(4) 0.0288(15) Uani 1 1 d . . .
H6 H -0.0624 0.5422 0.1579 0.035 Uiso 1 1 calc R . .
C7 C -0.0972(5) 0.4437(5) 0.0563(4) 0.0251(14) Uani 1 1 d . . .
H7 H -0.1627 0.4803 0.0366 0.030 Uiso 1 1 calc R . .
C8 C -0.0623(5) 0.3531(5) 0.0125(4) 0.0193(12) Uani 1 1 d . . .
H8 H -0.1036 0.3278 -0.0372 0.023 Uiso 1 1 calc R . .
C9 C 0.0425(4) 0.1897(5) -0.1164(3) 0.0165(12) Uani 1 1 d . . .
C10 C 0.1176(4) 0.2286(5) -0.1596(3) 0.0190(12) Uani 1 1 d . . .
H10 H 0.1866 0.2459 -0.1321 0.023 Uiso 1 1 calc R . .
C11 C 0.0918(5) 0.2424(5) -0.2439(3) 0.0209(12) Uani 1 1 d . . .
H11 H 0.1432 0.2697 -0.2734 0.025 Uiso 1 1 calc R . .
C12 C -0.0074(5) 0.2168(5) -0.2839(3) 0.0237(13) Uani 1 1 d . . .
H12 H -0.0245 0.2266 -0.3411 0.028 Uiso 1 1 calc R . .
C13 C -0.0822(5) 0.1769(6) -0.2418(4) 0.0256(14) Uani 1 1 d . . .
H13 H -0.1505 0.1586 -0.2702 0.031 Uiso 1 1 calc R . .
C14 C -0.0589(5) 0.1630(5) -0.1579(3) 0.0222(13) Uani 1 1 d . . .
H14 H -0.1110 0.1357 -0.1290 0.027 Uiso 1 1 calc R . .
C15 C 0.3405(4) -0.1857(5) 0.0169(3) 0.0165(12) Uani 1 1 d . . .
C16 C 0.3276(5) -0.1998(5) 0.0976(3) 0.0200(12) Uani 1 1 d . . .
H16 H 0.3101 -0.1344 0.1276 0.024 Uiso 1 1 calc R . .
C17 C 0.3404(5) -0.3092(5) 0.1333(4) 0.0257(14) Uani 1 1 d . . .
H17 H 0.3320 -0.3184 0.1882 0.031 Uiso 1 1 calc R . .
C18 C 0.3651(5) -0.4052(5) 0.0906(4) 0.0268(14) Uani 1 1 d . . .
H18 H 0.3723 -0.4803 0.1154 0.032 Uiso 1 1 calc R . .
C19 C 0.3795(4) -0.3914(5) 0.0109(4) 0.0214(13) Uani 1 1 d . . .
H19 H 0.3978 -0.4571 -0.0185 0.026 Uiso 1 1 calc R . .
C20 C 0.3673(4) -0.2825(5) -0.0260(3) 0.0204(12) Uani 1 1 d . . .
H20 H 0.3772 -0.2737 -0.0806 0.025 Uiso 1 1 calc R . .
C21 C 0.2601(4) -0.0633(5) -0.1335(3) 0.0151(11) Uani 1 1 d . . .
C22 C 0.1822(4) -0.1476(5) -0.1504(3) 0.0194(12) Uani 1 1 d . . .
H22 H 0.1669 -0.1960 -0.1079 0.023 Uiso 1 1 calc R . .
C23 C 0.1259(5) -0.1627(6) -0.2289(4) 0.0240(13) Uani 1 1 d . . .
H23 H 0.0725 -0.2207 -0.2398 0.029 Uiso 1 1 calc R . .
C24 C 0.1486(5) -0.0923(6) -0.2906(4) 0.0265(14) Uani 1 1 d . . .
H24 H 0.1111 -0.1023 -0.3443 0.032 Uiso 1 1 calc R . .
C25 C 0.2256(5) -0.0075(5) -0.2747(3) 0.0253(14) Uani 1 1 d . . .
H25 H 0.2400 0.0411 -0.3174 0.030 Uiso 1 1 calc R . .
C26 C 0.2823(5) 0.0072(5) -0.1966(3) 0.0202(12) Uani 1 1 d . . .
H26 H 0.3359 0.0649 -0.1862 0.024 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl1 2.2416(16) . ?
Fe1 Cl2 2.2403(15) . ?
Fe1 P1 2.4422(16) . ?
Fe1 P2 2.4849(16) . ?
P1 C3 1.821(5) . ?
P1 C9 1.824(6) . ?
P1 C1 1.831(6) . ?
P2 C21 1.833(5) . ?
P2 C15 1.838(6) . ?
P2 C2 1.847(5) . ?
C1 C1 1.532(11) 3 ?
C1 H1B 0.9900 . ?
C1 H1A 0.9900 . ?
C2 C2 1.547(10) 3_655 ?
C2 H2B 0.9900 . ?
C2 H2A 0.9900 . ?
C3 C4 1.384(8) . ?
C3 C8 1.404(8) . ?
C4 C5 1.390(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.368(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.375(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.384(8) . ?
C9 C14 1.406(8) . ?
C10 C11 1.400(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.373(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.395(8) . ?
C15 C16 1.400(8) . ?
C16 C17 1.382(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.377(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.388(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.386(8) . ?
C21 C26 1.398(8) . ?
C22 C23 1.396(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(9) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(8) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cl2 Fe1 Cl1 127.14(6) . . ?
Cl2 Fe1 P1 100.80(6) . . ?
Cl1 Fe1 P1 104.65(6) . . ?
Cl2 Fe1 P2 111.50(6) . . ?
Cl1 Fe1 P2 100.74(6) . . ?
P1 Fe1 P2 111.80(5) . . ?
C3 P1 C9 108.1(2) . . ?
C3 P1 C1 100.5(2) . . ?
C9 P1 C1 104.7(3) . . ?
C3 P1 Fe1 112.48(18) . . ?
C9 P1 Fe1 116.88(19) . . ?
C1 P1 Fe1 112.67(19) . . ?
C21 P2 C15 104.7(2) . . ?
C21 P2 C2 103.1(2) . . ?
C15 P2 C2 103.2(3) . . ?
C21 P2 Fe1 116.49(18) . . ?
C15 P2 Fe1 119.69(18) . . ?
C2 P2 Fe1 107.66(19) . . ?
C1 C1 P1 111.5(5) 3 . ?
C1 C1 H1B 109.3 3 . ?
P1 C1 H1B 109.3 . . ?
C1 C1 H1A 109.3 3 . ?
P1 C1 H1A 109.3 . . ?
H1B C1 H1A 108.0 . . ?
C2 C2 P2 110.3(5) 3_655 . ?
C2 C2 H2B 109.6 3_655 . ?
P2 C2 H2B 109.6 . . ?
C2 C2 H2A 109.6 3_655 . ?
P2 C2 H2A 109.6 . . ?
H2B C2 H2A 108.1 . . ?
C4 C3 C8 118.7(5) . . ?
C4 C3 P1 118.9(4) . . ?
C8 C3 P1 122.3(4) . . ?
C3 C4 C5 121.1(6) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 119.5(6) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C7 120.7(6) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 120.4(6) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C7 C8 C3 119.6(5) . . ?
C7 C8 H8 120.2 . . ?
C3 C8 H8 120.2 . . ?
C10 C9 C14 119.6(5) . . ?
C10 C9 P1 118.3(4) . . ?
C14 C9 P1 122.1(4) . . ?
C9 C10 C11 119.9(5) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C12 C11 C10 120.2(5) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 120.3(5) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C12 C13 C14 120.7(6) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 119.3(6) . . ?
C13 C14 H14 120.4 . . ?
C9 C14 H14 120.4 . . ?
C20 C15 C16 119.3(5) . . ?
C20 C15 P2 121.1(4) . . ?
C16 C15 P2 119.6(4) . . ?
C17 C16 C15 119.8(6) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C18 C17 C16 121.0(5) . . ?
C18 C17 H17 119.5 . . ?
C16 C17 H17 119.5 . . ?
C17 C18 C19 119.5(5) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 120.4(5) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.0(5) . . ?
C19 C20 H20 120.0 . . ?
C15 C20 H20 120.0 . . ?
C22 C21 C26 119.0(5) . . ?
C22 C21 P2 120.6(4) . . ?
C26 C21 P2 120.3(4) . . ?
C21 C22 C23 121.2(5) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 119.1(6) . . ?
C24 C23 H23 120.4 . . ?
C22 C23 H23 120.4 . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C23 C24 H24 119.8 . . ?
C24 C25 C26 120.5(6) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C21 119.7(6) . . ?
C25 C26 H26 120.1 . . ?
C21 C26 H26 120.1 . . ?

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
Cl2 Fe1 P1 C3 65.4(2) . . . . ?
Cl1 Fe1 P1 C3 -67.9(2) . . . . ?
P2 Fe1 P1 C3 -176.08(19) . . . . ?
Cl2 Fe1 P1 C9 -168.7(2) . . . . ?
Cl1 Fe1 P1 C9 58.1(2) . . . . ?
P2 Fe1 P1 C9 -50.1(2) . . . . ?
Cl2 Fe1 P1 C1 -47.4(2) . . . . ?
Cl1 Fe1 P1 C1 179.37(19) . . . . ?
P2 Fe1 P1 C1 71.2(2) . . . . ?
Cl2 Fe1 P2 C21 137.9(2) . . . . ?
Cl1 Fe1 P2 C21 -84.7(2) . . . . ?
P1 Fe1 P2 C21 25.9(2) . . . . ?
Cl2 Fe1 P2 C15 10.4(2) . . . . ?
Cl1 Fe1 P2 C15 147.7(2) . . . . ?
P1 Fe1 P2 C15 -101.6(2) . . . . ?
Cl2 Fe1 P2 C2 -106.89(18) . . . . ?
Cl1 Fe1 P2 C2 30.44(19) . . . . ?
P1 Fe1 P2 C2 141.12(18) . . . . ?
C3 P1 C1 C1 176.9(5) . . . 3 ?
C9 P1 C1 C1 64.8(6) . . . 3 ?
Fe1 P1 C1 C1 -63.2(6) . . . 3 ?
C21 P2 C2 C2 -173.4(5) . . . 3_655 ?
C15 P2 C2 C2 -64.6(6) . . . 3_655 ?
Fe1 P2 C2 C2 62.9(6) . . . 3_655 ?
C9 P1 C3 C4 -146.4(5) . . . . ?
C1 P1 C3 C4 104.3(5) . . . . ?
Fe1 P1 C3 C4 -15.8(5) . . . . ?
C9 P1 C3 C8 38.1(5) . . . . ?
C1 P1 C3 C8 -71.3(5) . . . . ?
Fe1 P1 C3 C8 168.7(4) . . . . ?
C8 C3 C4 C5 1.7(9) . . . . ?
P1 C3 C4 C5 -174.0(5) . . . . ?
C3 C4 C5 C6 -1.1(10) . . . . ?
C4 C5 C6 C7 0.0(10) . . . . ?
C5 C6 C7 C8 0.5(10) . . . . ?
C6 C7 C8 C3 0.1(9) . . . . ?
C4 C3 C8 C7 -1.2(8) . . . . ?
P1 C3 C8 C7 174.4(4) . . . . ?
C3 P1 C9 C10 100.1(5) . . . . ?
C1 P1 C9 C10 -153.4(4) . . . . ?
Fe1 P1 C9 C10 -28.0(5) . . . . ?
C3 P1 C9 C14 -81.4(5) . . . . ?
C1 P1 C9 C14 25.1(5) . . . . ?
Fe1 P1 C9 C14 150.5(4) . . . . ?
C14 C9 C10 C11 0.8(8) . . . . ?
P1 C9 C10 C11 179.3(4) . . . . ?
C9 C10 C11 C12 -0.5(9) . . . . ?
C10 C11 C12 C13 -0.3(9) . . . . ?
C11 C12 C13 C14 0.7(10) . . . . ?
C12 C13 C14 C9 -0.3(9) . . . . ?
C10 C9 C14 C13 -0.5(9) . . . . ?
P1 C9 C14 C13 -178.9(5) . . . . ?
C21 P2 C15 C20 41.5(5) . . . . ?
C2 P2 C15 C20 -66.1(5) . . . . ?
Fe1 P2 C15 C20 174.4(4) . . . . ?
C21 P2 C15 C16 -141.4(5) . . . . ?
C2 P2 C15 C16 110.9(5) . . . . ?
Fe1 P2 C15 C16 -8.6(5) . . . . ?
C20 C15 C16 C17 -0.6(9) . . . . ?
P2 C15 C16 C17 -177.8(5) . . . . ?
C15 C16 C17 C18 -0.4(9) . . . . ?
C16 C17 C18 C19 1.3(10) . . . . ?
C17 C18 C19 C20 -1.1(9) . . . . ?
C18 C19 C20 C15 0.1(9) . . . . ?
C16 C15 C20 C19 0.8(8) . . . . ?
P2 C15 C20 C19 177.9(4) . . . . ?
C15 P2 C21 C22 36.5(5) . . . . ?
C2 P2 C21 C22 144.2(5) . . . . ?
Fe1 P2 C21 C22 -98.2(4) . . . . ?
C15 P2 C21 C26 -146.8(5) . . . . ?
C2 P2 C21 C26 -39.1(5) . . . . ?
Fe1 P2 C21 C26 78.5(5) . . . . ?
C26 C21 C22 C23 -0.2(8) . . . . ?
P2 C21 C22 C23 176.5(4) . . . . ?
C21 C22 C23 C24 0.2(9) . . . . ?
C22 C23 C24 C25 -0.5(9) . . . . ?
C23 C24 C25 C26 0.8(9) . . . . ?
C24 C25 C26 C21 -0.9(9) . . . . ?
C22 C21 C26 C25 0.6(8) . . . . ?
P2 C21 C26 C25 -176.1(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998

_refine_diff_density_max         1.36
_refine_diff_density_min         -0.67
_refine_diff_density_rms         0.13
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_II
_database_code_depnum_ccdc_archive 'CCDC 1049713'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_refine_special_details          
; 
Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
 Highly disordered lattice solvent molecules (611 electrons per unit cell)
were accounted for using the PLATON SQUEEZE procedure (P. v.d. Sluis &
A.L. Spek, Acta Cryst. 1990, A46, 194-201). The total volume of the void
was 2270 Å**3, equating to 8 molecules of THF per unit cell.
Although solvent atoms were not included in the refinement model they are included in the formulae and in the calculation
of the formula weight, density, mu, F(000), etc. 
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.006 0.000 -0.006 1135 306 C6H8
2 0.561 0.500 0.061 1135 305 C6H8
_platon_squeeze_details          
;
;



_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H48 Br4 Fe2 P4, 2(C4 H8 O)'
_chemical_formula_sum            'C60 H64 Br4 Fe2 O2 P4'
_chemical_formula_weight         1372.33

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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 '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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P21/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'


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

_cell_length_a                   25.493(5)
_cell_length_b                   17.815(4)
_cell_length_c                   15.150(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.394(4)
_cell_angle_gamma                90.00
_cell_volume                     6767(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    5324
_cell_measurement_theta_min      2.24
_cell_measurement_theta_max      26.41

_exptl_crystal_description       PLATE
_exptl_crystal_colour            COLOURLESS
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_max          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2768
_exptl_absorpt_coefficient_mu    2.921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.652
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS 2007/2'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            59063
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_sigmaI/netI    0.0772
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         27.54
_reflns_number_total             15524
_reflns_number_gt                9659
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer(Allen et al., 2004); PLATON (Spek, 2009)'


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0544P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15524
_refine_ls_number_parameters     559
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1278
_refine_ls_wR_factor_gt          0.1141
_refine_ls_goodness_of_fit_ref   0.926
_refine_ls_restrained_S_all      0.926
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.36562(2) 0.40102(3) 0.40772(4) 0.02938(15) Uani 1 1 d . . .
P1 P 0.41543(4) 0.48188(6) 0.52628(7) 0.0252(2) Uani 1 1 d . . .
P2 P 0.33633(4) 0.47996(6) 0.27524(7) 0.0262(2) Uani 1 1 d . . .
C1 C 0.48910(14) 0.4853(2) 0.5410(2) 0.0239(8) Uani 1 1 d . . .
H1A H 0.5028 0.5177 0.5932 0.029 Uiso 1 1 calc R . .
H1B H 0.5033 0.4341 0.5552 0.029 Uiso 1 1 calc R . .
C2 C 0.40777(16) 0.4413(2) 0.6334(3) 0.0292(9) Uani 1 1 d . . .
C3 C 0.41049(16) 0.3640(2) 0.6430(3) 0.0319(10) Uani 1 1 d . . .
H3 H 0.4154 0.3340 0.5933 0.038 Uiso 1 1 calc R . .
C4 C 0.40616(16) 0.3293(2) 0.7235(3) 0.0369(11) Uani 1 1 d . . .
H4 H 0.4086 0.2762 0.7292 0.044 Uiso 1 1 calc R . .
C5 C 0.3983(2) 0.3732(3) 0.7956(3) 0.0500(14) Uani 1 1 d . . .
H5 H 0.3953 0.3503 0.8511 0.060 Uiso 1 1 calc R . .
C6 C 0.3947(3) 0.4499(3) 0.7866(4) 0.073(2) Uani 1 1 d . . .
H6 H 0.3886 0.4799 0.8356 0.088 Uiso 1 1 calc R . .
C7 C 0.4001(2) 0.4838(3) 0.7064(3) 0.0545(15) Uani 1 1 d . . .
H7 H 0.3985 0.5370 0.7015 0.065 Uiso 1 1 calc R . .
C8 C 0.39167(16) 0.5773(2) 0.5336(3) 0.0283(9) Uani 1 1 d . . .
C9 C 0.42520(17) 0.6380(2) 0.5583(3) 0.0290(9) Uani 1 1 d . . .
H9 H 0.4628 0.6311 0.5686 0.035 Uiso 1 1 calc R . .
C10 C 0.4043(2) 0.7089(2) 0.5681(3) 0.0401(11) Uani 1 1 d . . .
H10 H 0.4276 0.7501 0.5845 0.048 Uiso 1 1 calc R . .
C11 C 0.3498(2) 0.7197(3) 0.5541(3) 0.0453(12) Uani 1 1 d . . .
H11 H 0.3358 0.7681 0.5619 0.054 Uiso 1 1 calc R . .
C12 C 0.31603(19) 0.6606(3) 0.5289(3) 0.0482(13) Uani 1 1 d . . .
H12 H 0.2785 0.6683 0.5184 0.058 Uiso 1 1 calc R . .
C13 C 0.33640(17) 0.5892(3) 0.5188(3) 0.0391(11) Uani 1 1 d . . .
H13 H 0.3128 0.5483 0.5018 0.047 Uiso 1 1 calc R . .
C14 C 0.37871(16) 0.5610(2) 0.2688(3) 0.0291(9) Uani 1 1 d . . .
C15 C 0.42648(17) 0.5498(3) 0.2383(3) 0.0365(11) Uani 1 1 d . . .
H15 H 0.4352 0.5016 0.2186 0.044 Uiso 1 1 calc R . .
C16 C 0.46113(19) 0.6092(3) 0.2370(3) 0.0455(12) Uani 1 1 d . . .
H16 H 0.4937 0.6014 0.2162 0.055 Uiso 1 1 calc R . .
C17 C 0.4491(2) 0.6797(3) 0.2653(4) 0.0521(14) Uani 1 1 d . . .
H17 H 0.4732 0.7202 0.2639 0.063 Uiso 1 1 calc R . .
C18 C 0.4018(2) 0.6910(3) 0.2958(4) 0.0548(15) Uani 1 1 d . . .
H18 H 0.3934 0.7395 0.3153 0.066 Uiso 1 1 calc R . .
C19 C 0.36669(19) 0.6324(2) 0.2981(4) 0.0463(13) Uani 1 1 d . . .
H19 H 0.3344 0.6405 0.3195 0.056 Uiso 1 1 calc R . .
C20 C 0.33406(15) 0.4335(2) 0.1676(3) 0.0293(9) Uani 1 1 d . . .
C21 C 0.33742(16) 0.3559(3) 0.1643(3) 0.0353(10) Uani 1 1 d . . .
H21 H 0.3405 0.3276 0.2182 0.042 Uiso 1 1 calc R . .
C22 C 0.33635(17) 0.3188(3) 0.0832(3) 0.0401(11) Uani 1 1 d . . .
H22 H 0.3393 0.2657 0.0818 0.048 Uiso 1 1 calc R . .
C23 C 0.33101(17) 0.3597(3) 0.0049(3) 0.0447(13) Uani 1 1 d . . .
H23 H 0.3303 0.3349 -0.0508 0.054 Uiso 1 1 calc R . .
C24 C 0.3267(2) 0.4373(3) 0.0075(3) 0.0515(14) Uani 1 1 d . . .
H24 H 0.3228 0.4651 -0.0467 0.062 Uiso 1 1 calc R . .
C25 C 0.32804(18) 0.4744(3) 0.0872(3) 0.0424(12) Uani 1 1 d . . .
H25 H 0.3249 0.5275 0.0880 0.051 Uiso 1 1 calc R . .
C26 C 0.26944(15) 0.5215(2) 0.2670(3) 0.0302(9) Uani 1 1 d . . .
H26A H 0.2665 0.5455 0.3248 0.036 Uiso 1 1 calc R . .
H26B H 0.2645 0.5608 0.2201 0.036 Uiso 1 1 calc R . .
C27 C 0.22505(15) 0.4619(2) 0.2438(3) 0.0264(9) Uani 1 1 d . . .
H27A H 0.2302 0.4220 0.2900 0.032 Uiso 1 1 calc R . .
H27B H 0.2273 0.4385 0.1853 0.032 Uiso 1 1 calc R . .
Br1 Br 0.433239(19) 0.31450(3) 0.38880(4) 0.05254(17) Uani 1 1 d . . .
Br2 Br 0.286458(19) 0.36089(3) 0.45495(4) 0.05727(18) Uani 1 1 d . . .
Fe2 Fe 0.12800(2) 0.59662(3) 0.11932(4) 0.02694(14) Uani 1 1 d . . .
P3 P 0.15871(4) 0.50496(6) 0.23821(7) 0.0261(2) Uani 1 1 d . . .
P4 P 0.08634(4) 0.52358(6) -0.01305(7) 0.0250(2) Uani 1 1 d . . .
C28 C 0.16383(15) 0.5453(2) 0.3500(3) 0.0278(9) Uani 1 1 d . . .
C29 C 0.16699(16) 0.6234(2) 0.3591(3) 0.0345(10) Uani 1 1 d . . .
H29 H 0.1656 0.6541 0.3075 0.041 Uiso 1 1 calc R . .
C30 C 0.17214(17) 0.6566(3) 0.4441(3) 0.0411(11) Uani 1 1 d . . .
H30 H 0.1742 0.7096 0.4503 0.049 Uiso 1 1 calc R . .
C31 C 0.17413(18) 0.6115(3) 0.5187(3) 0.0451(12) Uani 1 1 d . . .
H31 H 0.1770 0.6336 0.5764 0.054 Uiso 1 1 calc R . .
C32 C 0.17195(18) 0.5348(3) 0.5099(3) 0.0448(12) Uani 1 1 d . . .
H32 H 0.1744 0.5041 0.5617 0.054 Uiso 1 1 calc R . .
C33 C 0.16618(17) 0.5017(3) 0.4253(3) 0.0377(11) Uani 1 1 d . . .
H33 H 0.1639 0.4486 0.4197 0.045 Uiso 1 1 calc R . .
C34 C 0.11373(16) 0.4247(2) 0.2384(3) 0.0304(9) Uani 1 1 d . . .
C35 C 0.06592(17) 0.4364(3) 0.2677(3) 0.0405(11) Uani 1 1 d . . .
H35 H 0.0578 0.4845 0.2888 0.049 Uiso 1 1 calc R . .
C36 C 0.03008(19) 0.3783(3) 0.2663(3) 0.0488(13) Uani 1 1 d . . .
H36 H -0.0025 0.3864 0.2868 0.059 Uiso 1 1 calc R . .
C37 C 0.0412(2) 0.3089(3) 0.2354(3) 0.0521(14) Uani 1 1 d . . .
H37 H 0.0165 0.2690 0.2350 0.063 Uiso 1 1 calc R . .
C38 C 0.0883(2) 0.2968(3) 0.2047(4) 0.0670(17) Uani 1 1 d . . .
H38 H 0.0957 0.2489 0.1823 0.080 Uiso 1 1 calc R . .
C39 C 0.1251(2) 0.3551(3) 0.2068(4) 0.0543(14) Uani 1 1 d . . .
H39 H 0.1577 0.3469 0.1864 0.065 Uiso 1 1 calc R . .
C40 C 0.11221(15) 0.4294(2) -0.0211(3) 0.0281(9) Uani 1 1 d . . .
C41 C 0.08094(17) 0.3668(2) -0.0466(3) 0.0349(10) Uani 1 1 d . . .
H41 H 0.0433 0.3717 -0.0617 0.042 Uiso 1 1 calc R . .
C42 C 0.1046(2) 0.2966(3) -0.0501(3) 0.0484(13) Uani 1 1 d . . .
H42 H 0.0828 0.2539 -0.0671 0.058 Uiso 1 1 calc R . .
C43 C 0.1587(2) 0.2887(3) -0.0294(3) 0.0504(13) Uani 1 1 d . . .
H43 H 0.1746 0.2410 -0.0335 0.060 Uiso 1 1 calc R . .
C44 C 0.19017(19) 0.3512(3) -0.0022(3) 0.0480(13) Uani 1 1 d . . .
H44 H 0.2277 0.3455 0.0146 0.058 Uiso 1 1 calc R . .
C45 C 0.16770(16) 0.4206(3) 0.0007(3) 0.0366(11) Uani 1 1 d . . .
H45 H 0.1898 0.4631 0.0176 0.044 Uiso 1 1 calc R . .
C46 C 0.09871(15) 0.5698(2) -0.1142(3) 0.0255(9) Uani 1 1 d . . .
C47 C 0.10781(17) 0.5318(3) -0.1895(3) 0.0355(10) Uani 1 1 d . . .
H47 H 0.1091 0.4785 -0.1891 0.043 Uiso 1 1 calc R . .
C48 C 0.11505(18) 0.5707(3) -0.2657(3) 0.0424(12) Uani 1 1 d . . .
H48 H 0.1211 0.5440 -0.3171 0.051 Uiso 1 1 calc R . .
C49 C 0.11342(17) 0.6480(3) -0.2668(3) 0.0398(11) Uani 1 1 d . . .
H49 H 0.1186 0.6744 -0.3191 0.048 Uiso 1 1 calc R . .
C50 C 0.10425(16) 0.6877(2) -0.1919(3) 0.0353(10) Uani 1 1 d . . .
H50 H 0.1027 0.7410 -0.1930 0.042 Uiso 1 1 calc R . .
C51 C 0.09735(16) 0.6487(2) -0.1159(3) 0.0317(10) Uani 1 1 d . . .
H51 H 0.0916 0.6755 -0.0643 0.038 Uiso 1 1 calc R . .
C52 C 0.01281(14) 0.5172(2) -0.0375(2) 0.0243(8) Uani 1 1 d . . .
H52A H -0.0019 0.5683 -0.0504 0.029 Uiso 1 1 calc R . .
H52B H 0.0022 0.4868 -0.0926 0.029 Uiso 1 1 calc R . .
Br3 Br 0.204614(18) 0.66261(3) 0.09232(3) 0.04233(13) Uani 1 1 d . . .
Br4 Br 0.054980(18) 0.66039(3) 0.16181(4) 0.05176(16) 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
Fe1 Br1 2.3680(8) . ?
Fe1 Br2 2.3699(9) . ?
Fe1 P2 2.4540(13) . ?
Fe1 P1 2.4680(12) . ?
P1 C8 1.815(4) . ?
P1 C2 1.819(4) . ?
P1 C1 1.852(4) . ?
P2 C14 1.817(4) . ?
P2 C20 1.821(4) . ?
P2 C26 1.842(4) . ?
C1 C1 1.541(7) 3_666 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.383(6) . ?
C2 C3 1.386(5) . ?
C3 C4 1.390(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.387(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.385(6) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.387(5) . ?
C8 C13 1.402(6) . ?
C9 C10 1.388(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.379(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.371(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.393(6) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.392(6) . ?
C14 C19 1.399(6) . ?
C15 C16 1.381(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.378(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.381(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(6) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.386(6) . ?
C20 C25 1.403(6) . ?
C21 C22 1.392(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.378(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.372(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.545(5) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 P3 1.845(4) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
Fe2 Br4 2.3669(8) . ?
Fe2 Br3 2.3775(8) . ?
Fe2 P3 2.4524(12) . ?
Fe2 P4 2.4646(12) . ?
P3 C28 1.823(4) . ?
P3 C34 1.834(4) . ?
P4 C40 1.816(4) . ?
P4 C46 1.817(4) . ?
P4 C52 1.847(4) . ?
C28 C33 1.371(6) . ?
C28 C29 1.400(6) . ?
C29 C30 1.400(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(7) . ?
C30 H30 0.9500 . ?
C31 C32 1.373(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.394(6) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C34 C39 1.379(6) . ?
C34 C35 1.386(6) . ?
C35 C36 1.378(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.369(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.381(7) . ?
C37 H37 0.9500 . ?
C38 C39 1.394(7) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.384(6) . ?
C40 C45 1.402(5) . ?
C41 C42 1.393(6) . ?
C41 H41 0.9500 . ?
C42 C43 1.365(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(7) . ?
C43 H43 0.9500 . ?
C44 C45 1.368(6) . ?
C44 H44 0.9500 . ?
C45 H45 0.9500 . ?
C46 C47 1.382(6) . ?
C46 C51 1.405(6) . ?
C47 C48 1.386(6) . ?
C47 H47 0.9500 . ?
C48 C49 1.378(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.392(6) . ?
C49 H49 0.9500 . ?
C50 C51 1.384(6) . ?
C50 H50 0.9500 . ?
C51 H51 0.9500 . ?
C52 C52 1.537(7) 3_565 ?
C52 H52A 0.9900 . ?
C52 H52B 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
Br1 Fe1 Br2 121.22(3) . . ?
Br1 Fe1 P2 113.25(4) . . ?
Br2 Fe1 P2 105.65(4) . . ?
Br1 Fe1 P1 100.24(4) . . ?
Br2 Fe1 P1 108.10(4) . . ?
P2 Fe1 P1 107.54(4) . . ?
C8 P1 C2 103.13(19) . . ?
C8 P1 C1 107.71(18) . . ?
C2 P1 C1 100.10(18) . . ?
C8 P1 Fe1 117.23(14) . . ?
C2 P1 Fe1 107.08(14) . . ?
C1 P1 Fe1 118.96(13) . . ?
C14 P2 C20 103.7(2) . . ?
C14 P2 C26 103.27(19) . . ?
C20 P2 C26 104.02(18) . . ?
C14 P2 Fe1 113.80(13) . . ?
C20 P2 Fe1 115.32(14) . . ?
C26 P2 Fe1 115.27(15) . . ?
C1 C1 P1 114.8(3) 3_666 . ?
C1 C1 H1A 108.6 3_666 . ?
P1 C1 H1A 108.6 . . ?
C1 C1 H1B 108.6 3_666 . ?
P1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.5 . . ?
C7 C2 C3 118.2(4) . . ?
C7 C2 P1 123.3(3) . . ?
C3 C2 P1 118.5(3) . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
C6 C5 C4 119.9(4) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 120.4(5) . . ?
C5 C6 H6 119.8 . . ?
C7 C6 H6 119.8 . . ?
C2 C7 C6 120.9(4) . . ?
C2 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C9 C8 C13 118.6(4) . . ?
C9 C8 P1 123.4(3) . . ?
C13 C8 P1 117.9(3) . . ?
C8 C9 C10 120.5(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C11 C10 C9 120.4(4) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C11 C12 C13 120.3(4) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C12 C13 C8 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C8 C13 H13 119.9 . . ?
C15 C14 C19 119.3(4) . . ?
C15 C14 P2 117.9(3) . . ?
C19 C14 P2 122.6(3) . . ?
C16 C15 C14 119.7(4) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 121.0(5) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C16 C17 C18 119.6(5) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.5(5) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C14 119.9(5) . . ?
C18 C19 H19 120.0 . . ?
C14 C19 H19 120.0 . . ?
C21 C20 C25 119.0(4) . . ?
C21 C20 P2 119.5(3) . . ?
C25 C20 P2 121.4(3) . . ?
C20 C21 C22 120.8(4) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 119.9(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C25 C24 C23 121.1(5) . . ?
C25 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
C24 C25 C20 119.6(5) . . ?
C24 C25 H25 120.2 . . ?
C20 C25 H25 120.2 . . ?
C27 C26 P2 111.8(3) . . ?
C27 C26 H26A 109.3 . . ?
P2 C26 H26A 109.3 . . ?
C27 C26 H26B 109.3 . . ?
P2 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
C26 C27 P3 110.6(3) . . ?
C26 C27 H27A 109.5 . . ?
P3 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
P3 C27 H27B 109.5 . . ?
H27A C27 H27B 108.1 . . ?
Br4 Fe2 Br3 121.34(3) . . ?
Br4 Fe2 P3 106.40(4) . . ?
Br3 Fe2 P3 106.99(3) . . ?
Br4 Fe2 P4 103.31(4) . . ?
Br3 Fe2 P4 111.58(4) . . ?
P3 Fe2 P4 106.24(4) . . ?
C28 P3 C34 104.21(19) . . ?
C28 P3 C27 102.12(17) . . ?
C34 P3 C27 104.12(19) . . ?
C28 P3 Fe2 112.34(14) . . ?
C34 P3 Fe2 113.82(13) . . ?
C27 P3 Fe2 118.62(14) . . ?
C40 P4 C46 104.02(19) . . ?
C40 P4 C52 107.30(18) . . ?
C46 P4 C52 100.54(17) . . ?
C40 P4 Fe2 115.74(13) . . ?
C46 P4 Fe2 109.39(13) . . ?
C52 P4 Fe2 117.93(13) . . ?
C33 C28 C29 119.2(4) . . ?
C33 C28 P3 122.3(3) . . ?
C29 C28 P3 118.5(3) . . ?
C28 C29 C30 120.3(4) . . ?
C28 C29 H29 119.9 . . ?
C30 C29 H29 119.9 . . ?
C31 C30 C29 119.3(5) . . ?
C31 C30 H30 120.3 . . ?
C29 C30 H30 120.3 . . ?
C32 C31 C30 120.3(5) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C33 120.4(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 H32 119.8 . . ?
C28 C33 C32 120.4(4) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C39 C34 C35 119.9(4) . . ?
C39 C34 P3 122.0(3) . . ?
C35 C34 P3 118.0(3) . . ?
C36 C35 C34 120.0(5) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C37 C36 C35 120.4(5) . . ?
C37 C36 H36 119.8 . . ?
C35 C36 H36 119.8 . . ?
C36 C37 C38 120.1(5) . . ?
C36 C37 H37 119.9 . . ?
C38 C37 H37 119.9 . . ?
C37 C38 C39 119.9(5) . . ?
C37 C38 H38 120.1 . . ?
C39 C38 H38 120.1 . . ?
C34 C39 C38 119.7(5) . . ?
C34 C39 H39 120.2 . . ?
C38 C39 H39 120.2 . . ?
C41 C40 C45 118.8(4) . . ?
C41 C40 P4 124.4(3) . . ?
C45 C40 P4 116.7(3) . . ?
C40 C41 C42 120.1(4) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 H41 119.9 . . ?
C43 C42 C41 120.6(5) . . ?
C43 C42 H42 119.7 . . ?
C41 C42 H42 119.7 . . ?
C42 C43 C44 119.4(4) . . ?
C42 C43 H43 120.3 . . ?
C44 C43 H43 120.3 . . ?
C45 C44 C43 120.7(4) . . ?
C45 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C44 C45 C40 120.2(4) . . ?
C44 C45 H45 119.9 . . ?
C40 C45 H45 119.9 . . ?
C47 C46 C51 118.8(4) . . ?
C47 C46 P4 123.7(3) . . ?
C51 C46 P4 117.5(3) . . ?
C46 C47 C48 120.6(4) . . ?
C46 C47 H47 119.7 . . ?
C48 C47 H47 119.7 . . ?
C49 C48 C47 120.1(4) . . ?
C49 C48 H48 119.9 . . ?
C47 C48 H48 119.9 . . ?
C48 C49 C50 120.4(4) . . ?
C48 C49 H49 119.8 . . ?
C50 C49 H49 119.8 . . ?
C51 C50 C49 119.3(4) . . ?
C51 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C50 C51 C46 120.7(4) . . ?
C50 C51 H51 119.7 . . ?
C46 C51 H51 119.7 . . ?
C52 C52 P4 115.3(3) 3_565 . ?
C52 C52 H52A 108.4 3_565 . ?
P4 C52 H52A 108.4 . . ?
C52 C52 H52B 108.4 3_565 . ?
P4 C52 H52B 108.5 . . ?
H52A C52 H52B 107.5 . . ?

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
Br1 Fe1 P1 C8 155.13(15) . . . . ?
Br2 Fe1 P1 C8 -77.05(15) . . . . ?
P2 Fe1 P1 C8 36.59(16) . . . . ?
Br1 Fe1 P1 C2 -89.69(14) . . . . ?
Br2 Fe1 P1 C2 38.13(15) . . . . ?
P2 Fe1 P1 C2 151.77(14) . . . . ?
Br1 Fe1 P1 C1 22.62(14) . . . . ?
Br2 Fe1 P1 C1 150.44(14) . . . . ?
P2 Fe1 P1 C1 -95.92(14) . . . . ?
Br1 Fe1 P2 C14 -83.07(16) . . . . ?
Br2 Fe1 P2 C14 142.00(16) . . . . ?
P1 Fe1 P2 C14 26.73(16) . . . . ?
Br1 Fe1 P2 C20 36.57(15) . . . . ?
Br2 Fe1 P2 C20 -98.36(15) . . . . ?
P1 Fe1 P2 C20 146.37(15) . . . . ?
Br1 Fe1 P2 C26 157.88(15) . . . . ?
Br2 Fe1 P2 C26 22.95(15) . . . . ?
P1 Fe1 P2 C26 -92.32(15) . . . . ?
C8 P1 C1 C1 -74.9(4) . . . 3_666 ?
C2 P1 C1 C1 177.7(4) . . . 3_666 ?
Fe1 P1 C1 C1 61.6(4) . . . 3_666 ?
C8 P1 C2 C7 -15.7(5) . . . . ?
C1 P1 C2 C7 95.3(4) . . . . ?
Fe1 P1 C2 C7 -140.0(4) . . . . ?
C8 P1 C2 C3 165.2(3) . . . . ?
C1 P1 C2 C3 -83.8(4) . . . . ?
Fe1 P1 C2 C3 40.9(4) . . . . ?
C7 C2 C3 C4 -0.5(7) . . . . ?
P1 C2 C3 C4 178.6(3) . . . . ?
C2 C3 C4 C5 0.8(7) . . . . ?
C3 C4 C5 C6 0.1(8) . . . . ?
C4 C5 C6 C7 -1.3(10) . . . . ?
C3 C2 C7 C6 -0.7(8) . . . . ?
P1 C2 C7 C6 -179.7(5) . . . . ?
C5 C6 C7 C2 1.6(10) . . . . ?
C2 P1 C8 C9 97.3(4) . . . . ?
C1 P1 C8 C9 -8.0(4) . . . . ?
Fe1 P1 C8 C9 -145.4(3) . . . . ?
C2 P1 C8 C13 -78.5(4) . . . . ?
C1 P1 C8 C13 176.2(3) . . . . ?
Fe1 P1 C8 C13 38.8(4) . . . . ?
C13 C8 C9 C10 0.0(6) . . . . ?
P1 C8 C9 C10 -175.9(3) . . . . ?
C8 C9 C10 C11 0.6(7) . . . . ?
C9 C10 C11 C12 -1.1(7) . . . . ?
C10 C11 C12 C13 1.0(8) . . . . ?
C11 C12 C13 C8 -0.5(8) . . . . ?
C9 C8 C13 C12 0.0(7) . . . . ?
P1 C8 C13 C12 176.1(4) . . . . ?
C20 P2 C14 C15 -47.1(4) . . . . ?
C26 P2 C14 C15 -155.4(3) . . . . ?
Fe1 P2 C14 C15 78.9(3) . . . . ?
C20 P2 C14 C19 136.8(4) . . . . ?
C26 P2 C14 C19 28.5(4) . . . . ?
Fe1 P2 C14 C19 -97.1(4) . . . . ?
C19 C14 C15 C16 -0.3(6) . . . . ?
P2 C14 C15 C16 -176.5(3) . . . . ?
C14 C15 C16 C17 -0.1(7) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C16 C17 C18 C19 0.0(8) . . . . ?
C17 C18 C19 C14 -0.5(8) . . . . ?
C15 C14 C19 C18 0.6(7) . . . . ?
P2 C14 C19 C18 176.6(4) . . . . ?
C14 P2 C20 C21 138.5(3) . . . . ?
C26 P2 C20 C21 -113.8(3) . . . . ?
Fe1 P2 C20 C21 13.4(4) . . . . ?
C14 P2 C20 C25 -42.6(4) . . . . ?
C26 P2 C20 C25 65.1(4) . . . . ?
Fe1 P2 C20 C25 -167.7(3) . . . . ?
C25 C20 C21 C22 1.8(6) . . . . ?
P2 C20 C21 C22 -179.3(3) . . . . ?
C20 C21 C22 C23 -1.1(6) . . . . ?
C21 C22 C23 C24 0.0(7) . . . . ?
C22 C23 C24 C25 0.4(7) . . . . ?
C23 C24 C25 C20 0.3(7) . . . . ?
C21 C20 C25 C24 -1.3(7) . . . . ?
P2 C20 C25 C24 179.8(4) . . . . ?
C14 P2 C26 C27 163.6(3) . . . . ?
C20 P2 C26 C27 55.6(3) . . . . ?
Fe1 P2 C26 C27 -71.7(3) . . . . ?
P2 C26 C27 P3 178.9(2) . . . . ?
C26 C27 P3 C28 -58.2(3) . . . . ?
C26 C27 P3 C34 -166.4(3) . . . . ?
C26 C27 P3 Fe2 65.9(3) . . . . ?
Br4 Fe2 P3 C28 -45.56(14) . . . . ?
Br3 Fe2 P3 C28 85.50(14) . . . . ?
P4 Fe2 P3 C28 -155.18(14) . . . . ?
Br4 Fe2 P3 C34 72.57(16) . . . . ?
Br3 Fe2 P3 C34 -156.37(16) . . . . ?
P4 Fe2 P3 C34 -37.05(16) . . . . ?
Br4 Fe2 P3 C27 -164.44(14) . . . . ?
Br3 Fe2 P3 C27 -33.37(15) . . . . ?
P4 Fe2 P3 C27 85.95(15) . . . . ?
Br4 Fe2 P4 C40 -140.36(15) . . . . ?
Br3 Fe2 P4 C40 87.70(15) . . . . ?
P3 Fe2 P4 C40 -28.58(16) . . . . ?
Br4 Fe2 P4 C46 102.58(14) . . . . ?
Br3 Fe2 P4 C46 -29.36(14) . . . . ?
P3 Fe2 P4 C46 -145.64(14) . . . . ?
Br4 Fe2 P4 C52 -11.38(15) . . . . ?
Br3 Fe2 P4 C52 -143.32(14) . . . . ?
P3 Fe2 P4 C52 100.41(14) . . . . ?
C34 P3 C28 C33 38.6(4) . . . . ?
C27 P3 C28 C33 -69.6(4) . . . . ?
Fe2 P3 C28 C33 162.2(3) . . . . ?
C34 P3 C28 C29 -143.3(3) . . . . ?
C27 P3 C28 C29 108.5(3) . . . . ?
Fe2 P3 C28 C29 -19.6(3) . . . . ?
C33 C28 C29 C30 -0.4(6) . . . . ?
P3 C28 C29 C30 -178.6(3) . . . . ?
C28 C29 C30 C31 0.1(6) . . . . ?
C29 C30 C31 C32 1.0(7) . . . . ?
C30 C31 C32 C33 -1.8(7) . . . . ?
C29 C28 C33 C32 -0.4(6) . . . . ?
P3 C28 C33 C32 177.8(3) . . . . ?
C31 C32 C33 C28 1.5(7) . . . . ?
C28 P3 C34 C39 -133.3(4) . . . . ?
C27 P3 C34 C39 -26.6(4) . . . . ?
Fe2 P3 C34 C39 104.0(4) . . . . ?
C28 P3 C34 C35 49.8(4) . . . . ?
C27 P3 C34 C35 156.5(3) . . . . ?
Fe2 P3 C34 C35 -72.9(4) . . . . ?
C39 C34 C35 C36 0.9(7) . . . . ?
P3 C34 C35 C36 177.9(3) . . . . ?
C34 C35 C36 C37 -0.5(7) . . . . ?
C35 C36 C37 C38 -0.5(8) . . . . ?
C36 C37 C38 C39 1.1(9) . . . . ?
C35 C34 C39 C38 -0.3(8) . . . . ?
P3 C34 C39 C38 -177.1(4) . . . . ?
C37 C38 C39 C34 -0.7(9) . . . . ?
C46 P4 C40 C41 -102.4(4) . . . . ?
C52 P4 C40 C41 3.6(4) . . . . ?
Fe2 P4 C40 C41 137.6(3) . . . . ?
C46 P4 C40 C45 77.9(4) . . . . ?
C52 P4 C40 C45 -176.1(3) . . . . ?
Fe2 P4 C40 C45 -42.1(4) . . . . ?
C45 C40 C41 C42 0.1(7) . . . . ?
P4 C40 C41 C42 -179.5(4) . . . . ?
C40 C41 C42 C43 -0.6(8) . . . . ?
C41 C42 C43 C44 1.8(8) . . . . ?
C42 C43 C44 C45 -2.5(8) . . . . ?
C43 C44 C45 C40 2.0(8) . . . . ?
C41 C40 C45 C44 -0.8(7) . . . . ?
P4 C40 C45 C44 178.9(4) . . . . ?
C40 P4 C46 C47 19.7(4) . . . . ?
C52 P4 C46 C47 -91.3(4) . . . . ?
Fe2 P4 C46 C47 143.9(3) . . . . ?
C40 P4 C46 C51 -162.1(3) . . . . ?
C52 P4 C46 C51 86.9(3) . . . . ?
Fe2 P4 C46 C51 -37.9(3) . . . . ?
C51 C46 C47 C48 -0.5(6) . . . . ?
P4 C46 C47 C48 177.6(3) . . . . ?
C46 C47 C48 C49 0.2(7) . . . . ?
C47 C48 C49 C50 -0.3(7) . . . . ?
C48 C49 C50 C51 0.7(6) . . . . ?
C49 C50 C51 C46 -1.0(6) . . . . ?
C47 C46 C51 C50 0.9(6) . . . . ?
P4 C46 C51 C50 -177.4(3) . . . . ?
C40 P4 C52 C52 74.0(4) . . . 3_565 ?
C46 P4 C52 C52 -177.6(4) . . . 3_565 ?
Fe2 P4 C52 C52 -58.8(4) . . . 3_565 ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         2.283
_refine_diff_density_min         -1.327
_refine_diff_density_rms         0.103

_vrf_CHEMW03_I                   
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: Alert due to application of platon squeeze
;
_vrf_PLAT043_I                   
;
PROBLEM: Check Reported Molecular Weight ................    1372.33      
RESPONSE: Alert due to application of platon squeeze
;

_vrf_PLAT044_I                   
;
PROBLEM: Calculated and Reported Dx Differ ..............          ?
RESPONSE: Alert due to application of platon squeeze
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_IIa
_database_code_depnum_ccdc_archive 'CCDC 1049714'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_refine_special_details          
;
Enhanced rigid bond and similarity restraints were applied to the thermal 
parameters of all atoms.
;
_vrf_PLAT341_lhssle              
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............     0.0248 Ang.  
RESPONSE: This reflects the relative low quality of the dataset.
;
_audit_creation_date             2015-02-16
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H48 Br4 Fe2 P4, 2(C7 H8)'
_chemical_formula_sum            'C66 H64 Br4 Fe2 P4'
_chemical_formula_weight         1412.39
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C66 H64 Br4 Fe2 P4'
_chemical_oxdiff_usercomment     
'LHSSLE #11048 IN FOMBLIN FILM ON MICROMOUNT FOR LHS/STL'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   18.7638(5)
_cell_length_b                   22.9601(5)
_cell_length_c                   14.2032(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6119.0(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8182
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.59
_cell_measurement_theta_min      3.66
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.151
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.213
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.2748
_exptl_crystal_size_mid          0.1491
_exptl_crystal_size_min          0.0552
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0320
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            16809
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.597
_diffrn_reflns_theta_max         66.597
_diffrn_reflns_theta_min         3.850
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   80.00  113.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127   47.0000  132.0000 33

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   50.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127  -57.0000  -30.0000 74

#__ type_ start__ end____ width___ exp.time_
  3 omega  -21.00    5.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127  -38.0000  -30.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   30.00   65.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127  -38.0000  -30.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega   75.00  110.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000  -90.0000 35

#__ type_ start__ end____ width___ exp.time_
  6 omega   48.00   77.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000 -150.0000 29

#__ type_ start__ end____ width___ exp.time_
  7 omega   38.00   69.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  120.0000 31

#__ type_ start__ end____ width___ exp.time_
  8 omega   33.00   69.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000 -180.0000 36

#__ type_ start__ end____ width___ exp.time_
  9 omega   33.00   68.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000    0.0000 35

#__ type_ start__ end____ width___ exp.time_
 10 omega   43.00   93.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000 -120.0000 50

#__ type_ start__ end____ width___ exp.time_
 11 omega  130.00  156.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472    0.0000   90.0000 26

#__ type_ start__ end____ width___ exp.time_
 12 omega   31.00  107.00   1.0000   28.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472    0.0000   90.0000 76
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0234087000
_diffrn_orient_matrix_UB_12      0.0204201000
_diffrn_orient_matrix_UB_13      -0.0986208000
_diffrn_orient_matrix_UB_21      -0.0705588000
_diffrn_orient_matrix_UB_22      -0.0336297000
_diffrn_orient_matrix_UB_23      0.0111024000
_diffrn_orient_matrix_UB_31      -0.0349026000
_diffrn_orient_matrix_UB_32      0.0543089000
_diffrn_orient_matrix_UB_33      0.0438234000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5175
_reflns_number_total             5409
_reflns_odcompleteness_completeness 99.88
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.099
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.254
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.332
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         5409
_refine_ls_number_restraints     519
_refine_ls_R_factor_all          0.1345
_refine_ls_R_factor_gt           0.1321
_refine_ls_restrained_S_all      1.283
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+362.5271P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3029
_refine_ls_wR_factor_ref         0.3037
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C26(H26A,H26B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33)
4.c Idealised Me refined as rotating group:
 C27(H27A,H27B,H27C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
Br1 Br 0.68423(7) 0.23699(7) 0.29418(11) 0.0186(4) Uani 1 1 d . U . . .
Br2 Br 0.65198(9) 0.24376(10) 0.57939(12) 0.0370(5) Uani 1 1 d . U . . .
Fe1 Fe 0.60497(11) 0.24130(10) 0.42447(15) 0.0124(5) Uani 1 1 d . U . . .
P1 P 0.5248(2) 0.32544(16) 0.4038(3) 0.0225(8) Uani 1 1 d . U . . .
P2 P 0.5183(2) 0.16372(16) 0.4051(3) 0.0201(8) Uani 1 1 d . U . . .
C1 C 0.5706(8) 0.3953(7) 0.4018(14) 0.0258(17) Uani 1 1 d . U . . .
C2 C 0.6437(8) 0.3969(7) 0.3927(13) 0.029(2) Uani 1 1 d . U . . .
H2 H 0.6696 0.3613 0.3911 0.035 Uiso 1 1 calc R . . . .
C3 C 0.6803(9) 0.4487(7) 0.3857(13) 0.031(2) Uani 1 1 d . U . . .
H3 H 0.7307 0.4487 0.3804 0.037 Uiso 1 1 calc R . . . .
C4 C 0.6427(9) 0.5011(8) 0.3867(14) 0.031(2) Uani 1 1 d . U . . .
H4 H 0.6675 0.5371 0.3811 0.038 Uiso 1 1 calc R . . . .
C5 C 0.5686(8) 0.5007(8) 0.3958(14) 0.030(2) Uani 1 1 d . U . . .
H5 H 0.5428 0.5363 0.3960 0.036 Uiso 1 1 calc R . . . .
C6 C 0.5327(9) 0.4481(7) 0.4047(14) 0.028(2) Uani 1 1 d . U . . .
H6 H 0.4825 0.4477 0.4127 0.034 Uiso 1 1 calc R . . . .
C7 C 0.4561(9) 0.3323(7) 0.4920(15) 0.0321(18) Uani 1 1 d . U . . .
C8 C 0.3837(9) 0.3270(8) 0.4735(17) 0.038(2) Uani 1 1 d . U . . .
H8 H 0.3663 0.3219 0.4112 0.046 Uiso 1 1 calc R . . . .
C9 C 0.3355(10) 0.3294(8) 0.5541(16) 0.041(2) Uani 1 1 d . U . . .
H9 H 0.2857 0.3265 0.5427 0.049 Uiso 1 1 calc R . . . .
C10 C 0.3570(10) 0.3353(8) 0.6419(17) 0.042(2) Uani 1 1 d . U . . .
H10 H 0.3238 0.3365 0.6923 0.050 Uiso 1 1 calc R . . . .
C11 C 0.4279(9) 0.3397(8) 0.6584(17) 0.041(2) Uani 1 1 d . U . . .
H11 H 0.4439 0.3454 0.7212 0.049 Uiso 1 1 calc R . . . .
C12 C 0.4778(9) 0.3363(8) 0.5870(15) 0.036(2) Uani 1 1 d . U . . .
H12 H 0.5271 0.3365 0.6019 0.044 Uiso 1 1 calc R . . . .
C13 C 0.4754(8) 0.3287(6) 0.2915(13) 0.025(2) Uani 1 1 d . U . . .
H13A H 0.4430 0.2947 0.2872 0.030 Uiso 1 1 calc R . . . .
H13B H 0.4459 0.3644 0.2902 0.030 Uiso 1 1 calc R . . . .
C14 C 0.4471(8) 0.1682(7) 0.4926(14) 0.0283(18) Uani 1 1 d . U . . .
C15 C 0.3739(9) 0.1706(7) 0.4680(16) 0.034(2) Uani 1 1 d . U . . .
H15 H 0.3604 0.1675 0.4037 0.040 Uiso 1 1 calc R . . . .
C16 C 0.3233(9) 0.1773(7) 0.5340(15) 0.036(2) Uani 1 1 d . U . . .
H16 H 0.2749 0.1804 0.5153 0.043 Uiso 1 1 calc R . . . .
C17 C 0.3399(9) 0.1795(7) 0.6273(16) 0.037(2) Uani 1 1 d . U . . .
H17 H 0.3035 0.1826 0.6736 0.044 Uiso 1 1 calc R . . . .
C18 C 0.4141(9) 0.1772(7) 0.6541(16) 0.036(2) Uani 1 1 d . U . . .
H18 H 0.4277 0.1798 0.7184 0.044 Uiso 1 1 calc R . . . .
C19 C 0.4641(9) 0.1713(7) 0.5849(14) 0.032(2) Uani 1 1 d . U . . .
H19 H 0.5130 0.1693 0.6023 0.039 Uiso 1 1 calc R . . . .
C20 C 0.5522(8) 0.0903(7) 0.4143(13) 0.0236(17) Uani 1 1 d . U . . .
C21 C 0.5115(9) 0.0412(7) 0.3815(13) 0.027(2) Uani 1 1 d . U . . .
H21 H 0.4662 0.0471 0.3533 0.032 Uiso 1 1 calc R . . . .
C22 C 0.5382(9) -0.0140(7) 0.3910(14) 0.030(2) Uani 1 1 d . U . . .
H22 H 0.5105 -0.0464 0.3712 0.036 Uiso 1 1 calc R . . . .
C23 C 0.6056(9) -0.0230(7) 0.4296(13) 0.030(2) Uani 1 1 d . U . . .
H23 H 0.6243 -0.0614 0.4342 0.036 Uiso 1 1 calc R . . . .
C24 C 0.6448(9) 0.0230(7) 0.4605(13) 0.029(2) Uani 1 1 d . U . . .
H24 H 0.6901 0.0164 0.4886 0.035 Uiso 1 1 calc R . . . .
C25 C 0.6195(8) 0.0794(7) 0.4515(13) 0.026(2) Uani 1 1 d . U . . .
H25 H 0.6485 0.1111 0.4711 0.031 Uiso 1 1 calc R . . . .
C26 C 0.4739(8) 0.1644(6) 0.2906(12) 0.022(2) Uani 1 1 d . U . . .
H26A H 0.4428 0.1297 0.2856 0.026 Uiso 1 1 calc R . . . .
H26B H 0.4433 0.1994 0.2862 0.026 Uiso 1 1 calc R . . . .
C27 C 0.8613(11) -0.0576(9) 0.6348(16) 0.047(4) Uani 1 1 d . U . . .
H27A H 0.9009 -0.0461 0.6759 0.070 Uiso 1 1 calc GR . . . .
H27B H 0.8761 -0.0542 0.5689 0.070 Uiso 1 1 calc GR . . . .
H27C H 0.8480 -0.0980 0.6483 0.070 Uiso 1 1 calc GR . . . .
C28 C 0.7991(11) -0.0188(9) 0.6522(16) 0.046(3) Uani 1 1 d . U . . .
C29 C 0.8005(11) 0.0382(9) 0.6375(16) 0.047(3) Uani 1 1 d . U . . .
H29 H 0.8425 0.0552 0.6121 0.056 Uiso 1 1 calc R . . . .
C30 C 0.7408(11) 0.0753(10) 0.6583(16) 0.048(3) Uani 1 1 d . U . . .
H30 H 0.7431 0.1160 0.6465 0.057 Uiso 1 1 calc R . . . .
C31 C 0.6825(12) 0.0514(9) 0.6943(16) 0.048(3) Uani 1 1 d . U . . .
H31 H 0.6417 0.0749 0.7056 0.058 Uiso 1 1 calc R . . . .
C32 C 0.6806(11) -0.0086(9) 0.7161(16) 0.047(3) Uani 1 1 d . U . . .
H32 H 0.6395 -0.0243 0.7459 0.057 Uiso 1 1 calc R . . . .
C33 C 0.7358(11) -0.0445(10) 0.6956(16) 0.046(3) Uani 1 1 d . U . . .
H33 H 0.7335 -0.0850 0.7090 0.056 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.376(3) . ?
Br2 Fe1 2.371(3) . ?
Fe1 P1 2.466(4) . ?
Fe1 P2 2.427(4) . ?
P1 C1 1.820(16) . ?
P1 C7 1.804(18) . ?
P1 C13 1.845(18) . ?
P2 C14 1.829(18) . ?
P2 C20 1.805(15) . ?
P2 C26 1.827(16) . ?
C1 C2 1.38(2) . ?
C1 C6 1.41(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.38(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.40(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.40(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.39(2) . ?
C6 H6 0.9500 . ?
C7 C8 1.39(2) . ?
C7 C12 1.41(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.46(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.32(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.35(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.38(3) . ?
C12 H12 0.9500 . ?
C13 C13 1.50(3) 4_655 ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.42(2) . ?
C14 C19 1.35(3) . ?
C15 H15 0.9500 . ?
C15 C16 1.34(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.36(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.44(3) . ?
C18 H18 0.9500 . ?
C18 C19 1.37(3) . ?
C19 H19 0.9500 . ?
C20 C21 1.44(2) . ?
C20 C25 1.39(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.37(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.39(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.36(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.39(2) . ?
C25 H25 0.9500 . ?
C26 C26 1.51(3) 4_655 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27 C28 1.49(3) . ?
C28 C29 1.33(3) . ?
C28 C33 1.46(3) . ?
C29 H29 0.9500 . ?
C29 C30 1.44(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.33(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.41(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.36(3) . ?
C33 H33 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Br1 Fe1 P1 108.76(14) . . ?
Br1 Fe1 P2 107.47(14) . . ?
Br2 Fe1 Br1 119.40(10) . . ?
Br2 Fe1 P1 108.61(15) . . ?
Br2 Fe1 P2 111.83(14) . . ?
P2 Fe1 P1 98.78(14) . . ?
C1 P1 Fe1 113.8(5) . . ?
C1 P1 C13 100.9(8) . . ?
C7 P1 Fe1 114.9(7) . . ?
C7 P1 C1 105.8(8) . . ?
C7 P1 C13 103.8(8) . . ?
C13 P1 Fe1 116.1(5) . . ?
C14 P2 Fe1 111.8(6) . . ?
C20 P2 Fe1 116.2(5) . . ?
C20 P2 C14 105.1(7) . . ?
C20 P2 C26 103.4(8) . . ?
C26 P2 Fe1 113.6(5) . . ?
C26 P2 C14 105.7(8) . . ?
C2 C1 P1 119.7(12) . . ?
C2 C1 C6 118.9(15) . . ?
C6 C1 P1 121.3(12) . . ?
C1 C2 H2 119.1 . . ?
C3 C2 C1 121.7(16) . . ?
C3 C2 H2 119.1 . . ?
C2 C3 H3 120.2 . . ?
C2 C3 C4 119.6(15) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(16) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(16) . . ?
C6 C5 H5 120.1 . . ?
C1 C6 H6 119.9 . . ?
C5 C6 C1 120.1(15) . . ?
C5 C6 H6 119.9 . . ?
C8 C7 P1 124.0(17) . . ?
C8 C7 C12 117.9(18) . . ?
C12 C7 P1 117.6(13) . . ?
C7 C8 H8 121.5 . . ?
C7 C8 C9 117(2) . . ?
C9 C8 H8 121.5 . . ?
C8 C9 H9 118.1 . . ?
C10 C9 C8 123.7(18) . . ?
C10 C9 H9 118.1 . . ?
C9 C10 H10 120.9 . . ?
C9 C10 C11 118(2) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 118.9 . . ?
C10 C11 C12 122(2) . . ?
C12 C11 H11 118.9 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.7(17) . . ?
C11 C12 H12 119.7 . . ?
P1 C13 H13A 109.3 . . ?
P1 C13 H13B 109.3 . . ?
C13 C13 P1 111.8(14) 4_655 . ?
C13 C13 H13A 109.3 4_655 . ?
C13 C13 H13B 109.3 4_655 . ?
H13A C13 H13B 107.9 . . ?
C15 C14 P2 122.8(16) . . ?
C19 C14 P2 119.3(13) . . ?
C19 C14 C15 117.8(18) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121(2) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 119.3 . . ?
C15 C16 C17 121.5(18) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.8 . . ?
C16 C17 C18 118.4(19) . . ?
C18 C17 H17 120.8 . . ?
C17 C18 H18 120.8 . . ?
C19 C18 C17 118(2) . . ?
C19 C18 H18 120.8 . . ?
C14 C19 C18 122.7(18) . . ?
C14 C19 H19 118.6 . . ?
C18 C19 H19 118.6 . . ?
C21 C20 P2 121.4(12) . . ?
C25 C20 P2 121.0(12) . . ?
C25 C20 C21 117.6(14) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 C20 120.0(16) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.5(17) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(16) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.7(16) . . ?
C25 C24 H24 119.6 . . ?
C20 C25 H25 119.5 . . ?
C24 C25 C20 121.0(16) . . ?
C24 C25 H25 119.5 . . ?
P2 C26 H26A 109.1 . . ?
P2 C26 H26B 109.1 . . ?
C26 C26 P2 112.5(13) 4_655 . ?
C26 C26 H26A 109.1 4_655 . ?
C26 C26 H26B 109.1 4_655 . ?
H26A C26 H26B 107.8 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C29 C28 C27 123(2) . . ?
C29 C28 C33 119(2) . . ?
C33 C28 C27 117.8(19) . . ?
C28 C29 H29 118.7 . . ?
C28 C29 C30 123(2) . . ?
C30 C29 H29 118.7 . . ?
C29 C30 H30 120.8 . . ?
C31 C30 C29 118(2) . . ?
C31 C30 H30 120.8 . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 121(2) . . ?
C32 C31 H31 119.7 . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 122(2) . . ?
C33 C32 H32 119.2 . . ?
C28 C33 H33 121.1 . . ?
C32 C33 C28 118(2) . . ?
C32 C33 H33 121.1 . . ?

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
Fe1 P1 C1 C2 12.8(19) . . . . ?
Fe1 P1 C1 C6 -170.4(14) . . . . ?
Fe1 P1 C7 C8 -114.7(16) . . . . ?
Fe1 P1 C7 C12 57.3(15) . . . . ?
Fe1 P1 C13 C13 -57.7(4) . . . 4_655 ?
Fe1 P2 C14 C15 124.8(13) . . . . ?
Fe1 P2 C14 C19 -52.8(15) . . . . ?
Fe1 P2 C20 C21 -164.2(12) . . . . ?
Fe1 P2 C20 C25 14.3(17) . . . . ?
Fe1 P2 C26 C26 53.8(4) . . . 4_655 ?
P1 C1 C2 C3 176.4(15) . . . . ?
P1 C1 C6 C5 -175.0(15) . . . . ?
P1 C7 C8 C9 175.5(14) . . . . ?
P1 C7 C12 C11 -177.9(14) . . . . ?
P2 C14 C15 C16 -176.1(13) . . . . ?
P2 C14 C19 C18 177.1(13) . . . . ?
P2 C20 C21 C22 -178.8(14) . . . . ?
P2 C20 C25 C24 178.6(14) . . . . ?
C1 P1 C7 C8 118.9(16) . . . . ?
C1 P1 C7 C12 -69.1(16) . . . . ?
C1 P1 C13 C13 65.8(6) . . . 4_655 ?
C1 C2 C3 C4 -1(3) . . . . ?
C2 C1 C6 C5 2(3) . . . . ?
C2 C3 C4 C5 1(3) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C4 C5 C6 C1 -2(3) . . . . ?
C6 C1 C2 C3 0(3) . . . . ?
C7 P1 C1 C2 139.9(17) . . . . ?
C7 P1 C1 C6 -43.3(18) . . . . ?
C7 P1 C13 C13 175.2(6) . . . 4_655 ?
C7 C8 C9 C10 -1(3) . . . . ?
C8 C7 C12 C11 -5(3) . . . . ?
C8 C9 C10 C11 0(3) . . . . ?
C9 C10 C11 C12 -2(3) . . . . ?
C10 C11 C12 C7 5(3) . . . . ?
C12 C7 C8 C9 4(3) . . . . ?
C13 P1 C1 C2 -112.3(17) . . . . ?
C13 P1 C1 C6 64.5(17) . . . . ?
C13 P1 C7 C8 13.2(18) . . . . ?
C13 P1 C7 C12 -174.8(14) . . . . ?
C14 P2 C20 C21 71.6(16) . . . . ?
C14 P2 C20 C25 -109.8(15) . . . . ?
C14 P2 C26 C26 176.7(5) . . . 4_655 ?
C14 C15 C16 C17 -3(3) . . . . ?
C15 C14 C19 C18 -1(3) . . . . ?
C15 C16 C17 C18 3(3) . . . . ?
C16 C17 C18 C19 -2(3) . . . . ?
C17 C18 C19 C14 1(3) . . . . ?
C19 C14 C15 C16 2(3) . . . . ?
C20 P2 C14 C15 -108.3(15) . . . . ?
C20 P2 C14 C19 74.1(15) . . . . ?
C20 P2 C26 C26 -73.1(6) . . . 4_655 ?
C20 C21 C22 C23 -2(3) . . . . ?
C21 C20 C25 C24 -3(3) . . . . ?
C21 C22 C23 C24 2(3) . . . . ?
C22 C23 C24 C25 -2(3) . . . . ?
C23 C24 C25 C20 3(3) . . . . ?
C25 C20 C21 C22 3(3) . . . . ?
C26 P2 C14 C15 0.7(16) . . . . ?
C26 P2 C14 C19 -176.9(14) . . . . ?
C26 P2 C20 C21 -39.0(16) . . . . ?
C26 P2 C20 C25 139.5(14) . . . . ?
C27 C28 C29 C30 -177(2) . . . . ?
C27 C28 C33 C32 177(2) . . . . ?
C28 C29 C30 C31 1(4) . . . . ?
C29 C28 C33 C32 2(3) . . . . ?
C29 C30 C31 C32 3(3) . . . . ?
C30 C31 C32 C33 -4(4) . . . . ?
C31 C32 C33 C28 2(3) . . . . ?
C33 C28 C29 C30 -3(3) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7 13 -1 0.0939 7.0006 12.9998 -1.0002 0.2002 -0.9422 0.4178
-6 -13 1 0.0564 -6.0006 -12.9998 1.0002 -0.2236 0.8717 -0.4527
-9 8 4 0.0463 -9.0001 8.0000 4.0000 -0.0204 0.4104 0.9239
10 -5 -4 0.1934 10.0002 -5.0001 -4.0000 0.0583 -0.5819 -0.7959
-3 0 -9 0.0306 -2.9996 0.0001 -9.0002 0.9578 0.1117 -0.2897
3 0 9 0.0246 2.9996 -0.0001 9.0002 -0.9578 -0.1117 0.2897
1 15 1 0.0646 1.0005 14.9999 0.9999 0.1843 -0.5639 0.8235

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_III
_database_code_depnum_ccdc_archive 'CCDC 1049715'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;



_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H48 Fe2 I4 P4, 2(C7 H8)'
_chemical_formula_sum            'C66 H64 Fe2 I4 P4'
_chemical_formula_weight         1600.35

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pbcn '
_symmetry_space_group_name_Hall  '-P 2n 2ab'

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

_cell_length_a                   19.3912(10)
_cell_length_b                   23.1564(12)
_cell_length_c                   14.2453(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6396.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    7030
_cell_measurement_theta_min      2.69
_cell_measurement_theta_max      27.32

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            GREEN
_exptl_crystal_size_min          0.04
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_max          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3136
_exptl_absorpt_coefficient_mu    2.523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS 2007/2'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            38154
_diffrn_reflns_av_R_equivalents  0.0381
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         27.52
_reflns_number_total             7341
_reflns_number_gt                6128
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer(Allen et al., 2004); PLATON (Spek, 2009)'

_refine_special_details          
; 
 Iodides were postionally disordered and modeled on parts using 
geometric restraints 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0660P)²+34.2457P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7341
_refine_ls_number_parameters     351
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0560
_refine_ls_wR_factor_ref         0.1480
_refine_ls_wR_factor_gt          0.1391
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.057
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.10343(4) 0.25675(4) 0.57521(5) 0.02771(19) Uani 1 1 d D . .
I1 I 0.189352(19) 0.26376(3) 0.71355(3) 0.02695(17) Uani 0.8848(18) 1 d PD A 1
I2 I 0.15477(3) 0.25414(3) 0.40925(4) 0.02875(15) Uani 0.8848(18) 1 d PD A 1
C1 C -0.0256(3) 0.3365(2) 0.7089(3) 0.0282(11) Uani 1 1 d . . .
H1A H -0.0554 0.3711 0.7130 0.034 Uiso 1 1 calc R A .
H1B H -0.0555 0.3020 0.7132 0.034 Uiso 1 1 calc R . .
C2 C -0.0238(3) 0.1690(3) 0.7075(4) 0.0320(12) Uani 1 1 d . . .
H2B H -0.0551 0.2027 0.7111 0.038 Uiso 1 1 calc R A .
H2A H -0.0523 0.1336 0.7082 0.038 Uiso 1 1 calc R . .
P1 P 0.01953(8) 0.33631(6) 0.59544(9) 0.0289(3) Uani 1 1 d . A .
C3 C 0.0525(3) 0.4101(3) 0.5880(4) 0.0349(13) Uani 1 1 d . . .
C4 C 0.1164(4) 0.4190(3) 0.5479(5) 0.0473(16) Uani 1 1 d . A .
H4 H 0.1428 0.3872 0.5259 0.057 Uiso 1 1 calc R . .
C5 C 0.1424(4) 0.4762(3) 0.5399(5) 0.0491(17) Uani 1 1 d . . .
H5 H 0.1864 0.4829 0.5127 0.059 Uiso 1 1 calc R A .
C6 C 0.1036(4) 0.5216(3) 0.5718(5) 0.0487(17) Uani 1 1 d . A .
H6 H 0.1209 0.5598 0.5668 0.058 Uiso 1 1 calc R . .
C7 C 0.0410(4) 0.5125(3) 0.6102(5) 0.0464(16) Uani 1 1 d . . .
H7 H 0.0151 0.5442 0.6337 0.056 Uiso 1 1 calc R A .
C8 C 0.0141(4) 0.4571(3) 0.6153(5) 0.0417(15) Uani 1 1 d . A .
H8 H -0.0315 0.4515 0.6380 0.050 Uiso 1 1 calc R . .
C9 C -0.0507(3) 0.3338(2) 0.5099(4) 0.0325(12) Uani 1 1 d . . .
C10 C -0.0319(4) 0.3314(3) 0.4157(4) 0.0440(16) Uani 1 1 d . A .
H10 H 0.0155 0.3330 0.3986 0.053 Uiso 1 1 calc R . .
C11 C -0.0825(4) 0.3268(3) 0.3461(5) 0.057(2) Uani 1 1 d . . .
H11 H -0.0694 0.3253 0.2818 0.068 Uiso 1 1 calc R A .
C12 C -0.1511(4) 0.3244(3) 0.3705(6) 0.055(2) Uani 1 1 d . A .
H12 H -0.1856 0.3211 0.3235 0.066 Uiso 1 1 calc R . .
C13 C -0.1688(4) 0.3268(4) 0.4631(6) 0.064(2) Uani 1 1 d . . .
H13 H -0.2162 0.3253 0.4799 0.076 Uiso 1 1 calc R A .
C14 C -0.1196(3) 0.3314(3) 0.5334(5) 0.0479(17) Uani 1 1 d . A .
H14 H -0.1333 0.3330 0.5974 0.057 Uiso 1 1 calc R . .
P2 P 0.02525(8) 0.17217(6) 0.59707(9) 0.0283(3) Uani 1 1 d . A .
C15 C 0.0690(3) 0.1023(2) 0.5968(4) 0.0304(12) Uani 1 1 d . . .
C16 C 0.1408(3) 0.1027(3) 0.6043(4) 0.0399(14) Uani 1 1 d . A .
H16 H 0.1650 0.1384 0.6047 0.048 Uiso 1 1 calc R . .
C17 C 0.1770(4) 0.0507(3) 0.6110(5) 0.0483(17) Uani 1 1 d . . .
H17 H 0.2258 0.0507 0.6178 0.058 Uiso 1 1 calc R A .
C18 C 0.1405(4) -0.0009(3) 0.6077(5) 0.0498(18) Uani 1 1 d . A .
H18 H 0.1647 -0.0366 0.6102 0.060 Uiso 1 1 calc R . .
C19 C 0.0691(4) -0.0010(3) 0.6009(5) 0.0525(19) Uani 1 1 d . . .
H19 H 0.0446 -0.0364 0.5988 0.063 Uiso 1 1 calc R A .
C20 C 0.0338(4) 0.0513(3) 0.5969(4) 0.0432(15) Uani 1 1 d . A .
H20 H -0.0152 0.0514 0.5944 0.052 Uiso 1 1 calc R . .
C21 C -0.0418(3) 0.1668(2) 0.5076(4) 0.0254(10) Uani 1 1 d . . .
C22 C -0.0214(3) 0.1605(3) 0.4142(4) 0.0316(12) Uani 1 1 d . A .
H22 H 0.0262 0.1567 0.3992 0.038 Uiso 1 1 calc R . .
C23 C -0.0698(3) 0.1596(3) 0.3438(4) 0.0379(14) Uani 1 1 d . . .
H23 H -0.0554 0.1551 0.2805 0.045 Uiso 1 1 calc R A .
C24 C -0.1392(3) 0.1653(3) 0.3636(4) 0.0341(12) Uani 1 1 d . A .
H24 H -0.1721 0.1643 0.3143 0.041 Uiso 1 1 calc R . .
C25 C -0.1602(3) 0.1723(3) 0.4539(5) 0.0429(15) Uani 1 1 d . . .
H25 H -0.2079 0.1767 0.4675 0.051 Uiso 1 1 calc R A .
C26 C -0.1116(3) 0.1730(3) 0.5275(4) 0.0407(15) Uani 1 1 d . A .
H26 H -0.1266 0.1778 0.5905 0.049 Uiso 1 1 calc R . .
C27 C 0.2008(4) 0.0204(3) 0.3416(5) 0.0444(15) Uani 1 1 d . . .
C28 C 0.1996(4) -0.0387(3) 0.3609(5) 0.0503(17) Uani 1 1 d . . .
H28 H 0.1598 -0.0555 0.3887 0.060 Uiso 1 1 calc R . .
C29 C 0.2561(4) -0.0731(4) 0.3394(5) 0.058(2) Uani 1 1 d . . .
H29 H 0.2537 -0.1135 0.3502 0.069 Uiso 1 1 calc R . .
C30 C 0.3155(4) -0.0495(4) 0.3028(6) 0.060(2) Uani 1 1 d . . .
H30 H 0.3547 -0.0729 0.2907 0.072 Uiso 1 1 calc R . .
C31 C 0.3166(4) 0.0089(4) 0.2842(5) 0.0566(19) Uani 1 1 d . . .
H31 H 0.3564 0.0257 0.2565 0.068 Uiso 1 1 calc R . .
C32 C 0.2601(4) 0.0438(4) 0.3056(5) 0.0515(18) Uani 1 1 d . . .
H32 H 0.2627 0.0842 0.2951 0.062 Uiso 1 1 calc R . .
C33 C 0.1393(4) 0.0567(3) 0.3587(5) 0.0527(18) Uani 1 1 d . . .
H33A H 0.1069 0.0524 0.3063 0.079 Uiso 1 1 calc R . .
H33B H 0.1533 0.0972 0.3639 0.079 Uiso 1 1 calc R . .
H33C H 0.1169 0.0445 0.4171 0.079 Uiso 1 1 calc R . .
I1A I 0.19046(17) 0.2352(3) 0.7160(2) 0.02695(17) Uani 0.1152(18) 1 d PD A 2
I2A I 0.1656(3) 0.2379(2) 0.4087(4) 0.02875(15) Uani 0.1152(18) 1 d PD A 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 P1 2.4748(18) . ?
Fe1 P2 2.4963(18) . ?
Fe1 I2 2.5659(9) . ?
Fe1 I1 2.5856(9) . ?
Fe1 I1A 2.668(4) . ?
Fe1 I2A 2.696(5) . ?
C1 C1 1.535(10) 4_556 ?
C1 P1 1.838(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C2 1.521(11) 4_556 ?
C2 P2 1.840(5) . ?
C2 H2B 0.9900 . ?
C2 H2A 0.9900 . ?
P1 C9 1.827(6) . ?
P1 C3 1.828(6) . ?
C3 C8 1.375(9) . ?
C3 C4 1.379(9) . ?
C4 C5 1.421(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.347(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.388(9) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.379(9) . ?
C9 C10 1.392(8) . ?
C10 C11 1.400(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.364(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(9) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
P2 C21 1.824(5) . ?
P2 C15 1.827(5) . ?
C15 C20 1.365(9) . ?
C15 C16 1.396(8) . ?
C16 C17 1.398(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.387(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.392(10) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.391(8) . ?
C21 C22 1.397(7) . ?
C22 C23 1.375(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.359(9) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.369(10) . ?
C27 C28 1.397(10) . ?
C27 C33 1.479(9) . ?
C28 C29 1.388(10) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(11) . ?
C29 H29 0.9500 . ?
C30 C31 1.380(12) . ?
C30 H30 0.9500 . ?
C31 C32 1.394(11) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?

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
P1 Fe1 P2 99.81(5) . . ?
P1 Fe1 I2 112.32(5) . . ?
P2 Fe1 I2 109.39(4) . . ?
P1 Fe1 I1 106.75(4) . . ?
P2 Fe1 I1 110.21(4) . . ?
I2 Fe1 I1 116.98(3) . . ?
P1 Fe1 I1A 117.88(12) . . ?
P2 Fe1 I1A 98.25(13) . . ?
I2 Fe1 I1A 116.28(8) . . ?
I1 Fe1 I1A 14.38(12) . . ?
P1 Fe1 I2A 121.12(12) . . ?
P2 Fe1 I2A 104.74(13) . . ?
I2 Fe1 I2A 8.95(11) . . ?
I1 Fe1 I2A 113.11(13) . . ?
I1A Fe1 I2A 110.37(15) . . ?
C1 C1 P1 111.3(5) 4_556 . ?
C1 C1 H1A 109.4 4_556 . ?
P1 C1 H1A 109.4 . . ?
C1 C1 H1B 109.4 4_556 . ?
P1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C2 C2 P2 111.6(5) 4_556 . ?
C2 C2 H2B 109.3 4_556 . ?
P2 C2 H2B 109.3 . . ?
C2 C2 H2A 109.3 4_556 . ?
P2 C2 H2A 109.3 . . ?
H2B C2 H2A 108.0 . . ?
C9 P1 C3 104.6(3) . . ?
C9 P1 C1 103.4(3) . . ?
C3 P1 C1 102.4(3) . . ?
C9 P1 Fe1 112.85(19) . . ?
C3 P1 Fe1 117.3(2) . . ?
C1 P1 Fe1 114.65(18) . . ?
C8 C3 C4 119.0(6) . . ?
C8 C3 P1 122.2(5) . . ?
C4 C3 P1 118.6(5) . . ?
C3 C4 C5 119.4(7) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 119.5(7) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 120.7(6) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.2(7) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C3 C8 C7 121.0(7) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C14 C9 C10 119.1(6) . . ?
C14 C9 P1 124.2(5) . . ?
C10 C9 P1 116.7(5) . . ?
C9 C10 C11 120.2(7) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.1(7) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 C11 119.1(7) . . ?
C13 C12 H12 120.4 . . ?
C11 C12 H12 120.4 . . ?
C12 C13 C14 121.8(8) . . ?
C12 C13 H13 119.1 . . ?
C14 C13 H13 119.1 . . ?
C9 C14 C13 119.7(7) . . ?
C9 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C21 P2 C15 105.6(2) . . ?
C21 P2 C2 103.1(3) . . ?
C15 P2 C2 101.9(3) . . ?
C21 P2 Fe1 113.53(18) . . ?
C15 P2 Fe1 114.4(2) . . ?
C2 P2 Fe1 116.8(2) . . ?
C20 C15 C16 120.3(6) . . ?
C20 C15 P2 122.3(5) . . ?
C16 C15 P2 117.2(5) . . ?
C15 C16 C17 120.0(6) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C18 C17 C16 118.9(7) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C19 C18 C17 120.7(6) . . ?
C19 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C18 C19 C20 119.6(7) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 120.4(7) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C26 C21 C22 118.7(5) . . ?
C26 C21 P2 123.0(4) . . ?
C22 C21 P2 118.1(4) . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C22 C23 C24 121.1(6) . . ?
C22 C23 H23 119.5 . . ?
C24 C23 H23 119.5 . . ?
C25 C24 C23 119.8(6) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.3(6) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C21 C26 C25 119.9(6) . . ?
C21 C26 H26 120.1 . . ?
C25 C26 H26 120.1 . . ?
C32 C27 C28 118.4(7) . . ?
C32 C27 C33 120.9(7) . . ?
C28 C27 C33 120.7(7) . . ?
C29 C28 C27 120.3(7) . . ?
C29 C28 H28 119.8 . . ?
C27 C28 H28 119.8 . . ?
C30 C29 C28 121.1(8) . . ?
C30 C29 H29 119.4 . . ?
C28 C29 H29 119.4 . . ?
C29 C30 C31 118.3(8) . . ?
C29 C30 H30 120.8 . . ?
C31 C30 H30 120.8 . . ?
C30 C31 C32 120.9(7) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C27 C32 C31 120.9(7) . . ?
C27 C32 H32 119.6 . . ?
C31 C32 H32 119.6 . . ?
C27 C33 H33A 109.5 . . ?
C27 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C27 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?

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
C1 C1 P1 C9 178.09(18) 4_556 . . . ?
C1 C1 P1 C3 -73.4(2) 4_556 . . . ?
C1 C1 P1 Fe1 54.84(14) 4_556 . . . ?
P2 Fe1 P1 C9 -59.5(2) . . . . ?
I2 Fe1 P1 C9 56.3(2) . . . . ?
I1 Fe1 P1 C9 -174.2(2) . . . . ?
I1A Fe1 P1 C9 -164.4(2) . . . . ?
I2A Fe1 P1 C9 54.4(3) . . . . ?
P2 Fe1 P1 C3 178.8(2) . . . . ?
I2 Fe1 P1 C3 -65.4(2) . . . . ?
I1 Fe1 P1 C3 64.0(2) . . . . ?
I1A Fe1 P1 C3 73.9(2) . . . . ?
I2A Fe1 P1 C3 -67.3(3) . . . . ?
P2 Fe1 P1 C1 58.50(19) . . . . ?
I2 Fe1 P1 C1 174.30(19) . . . . ?
I1 Fe1 P1 C1 -56.22(19) . . . . ?
I1A Fe1 P1 C1 -46.3(2) . . . . ?
I2A Fe1 P1 C1 172.5(2) . . . . ?
C9 P1 C3 C8 66.6(6) . . . . ?
C1 P1 C3 C8 -41.0(6) . . . . ?
Fe1 P1 C3 C8 -167.5(4) . . . . ?
C9 P1 C3 C4 -109.0(5) . . . . ?
C1 P1 C3 C4 143.4(5) . . . . ?
Fe1 P1 C3 C4 16.9(6) . . . . ?
C8 C3 C4 C5 3.0(10) . . . . ?
P1 C3 C4 C5 178.8(5) . . . . ?
C3 C4 C5 C6 -0.2(10) . . . . ?
C4 C5 C6 C7 -0.3(11) . . . . ?
C5 C6 C7 C8 -1.9(10) . . . . ?
C4 C3 C8 C7 -5.3(9) . . . . ?
P1 C3 C8 C7 179.0(5) . . . . ?
C6 C7 C8 C3 4.8(10) . . . . ?
C3 P1 C9 C14 -108.1(6) . . . . ?
C1 P1 C9 C14 -1.2(6) . . . . ?
Fe1 P1 C9 C14 123.2(5) . . . . ?
C3 P1 C9 C10 75.0(5) . . . . ?
C1 P1 C9 C10 -178.1(5) . . . . ?
Fe1 P1 C9 C10 -53.7(5) . . . . ?
C14 C9 C10 C11 0.0(10) . . . . ?
P1 C9 C10 C11 177.1(5) . . . . ?
C9 C10 C11 C12 -0.2(11) . . . . ?
C10 C11 C12 C13 0.3(11) . . . . ?
C11 C12 C13 C14 -0.3(12) . . . . ?
C10 C9 C14 C13 0.0(10) . . . . ?
P1 C9 C14 C13 -176.9(5) . . . . ?
C12 C13 C14 C9 0.1(11) . . . . ?
C2 C2 P2 C21 176.34(17) 4_556 . . . ?
C2 C2 P2 C15 67.0(2) 4_556 . . . ?
C2 C2 P2 Fe1 -58.41(16) 4_556 . . . ?
P1 Fe1 P2 C21 63.42(19) . . . . ?
I2 Fe1 P2 C21 -54.59(19) . . . . ?
I1 Fe1 P2 C21 175.46(18) . . . . ?
I1A Fe1 P2 C21 -176.3(2) . . . . ?
I2A Fe1 P2 C21 -62.6(2) . . . . ?
P1 Fe1 P2 C15 -175.29(19) . . . . ?
I2 Fe1 P2 C15 66.71(19) . . . . ?
I1 Fe1 P2 C15 -63.25(19) . . . . ?
I1A Fe1 P2 C15 -55.0(2) . . . . ?
I2A Fe1 P2 C15 58.7(2) . . . . ?
P1 Fe1 P2 C2 -56.4(2) . . . . ?
I2 Fe1 P2 C2 -174.4(2) . . . . ?
I1 Fe1 P2 C2 55.6(2) . . . . ?
I1A Fe1 P2 C2 63.9(2) . . . . ?
I2A Fe1 P2 C2 177.6(2) . . . . ?
C21 P2 C15 C20 -46.7(5) . . . . ?
C2 P2 C15 C20 60.7(5) . . . . ?
Fe1 P2 C15 C20 -172.2(4) . . . . ?
C21 P2 C15 C16 138.4(5) . . . . ?
C2 P2 C15 C16 -114.2(5) . . . . ?
Fe1 P2 C15 C16 12.9(5) . . . . ?
C20 C15 C16 C17 0.6(9) . . . . ?
P2 C15 C16 C17 175.6(5) . . . . ?
C15 C16 C17 C18 1.7(10) . . . . ?
C16 C17 C18 C19 -2.1(11) . . . . ?
C17 C18 C19 C20 0.2(11) . . . . ?
C16 C15 C20 C19 -2.5(9) . . . . ?
P2 C15 C20 C19 -177.2(5) . . . . ?
C18 C19 C20 C15 2.1(10) . . . . ?
C15 P2 C21 C26 119.5(5) . . . . ?
C2 P2 C21 C26 13.0(6) . . . . ?
Fe1 P2 C21 C26 -114.4(5) . . . . ?
C15 P2 C21 C22 -65.4(5) . . . . ?
C2 P2 C21 C22 -172.0(4) . . . . ?
Fe1 P2 C21 C22 60.6(5) . . . . ?
C26 C21 C22 C23 -0.9(9) . . . . ?
P2 C21 C22 C23 -176.2(5) . . . . ?
C21 C22 C23 C24 0.4(10) . . . . ?
C22 C23 C24 C25 0.5(10) . . . . ?
C23 C24 C25 C26 -0.8(10) . . . . ?
C22 C21 C26 C25 0.7(9) . . . . ?
P2 C21 C26 C25 175.6(5) . . . . ?
C24 C25 C26 C21 0.2(10) . . . . ?
C32 C27 C28 C29 -3.1(11) . . . . ?
C33 C27 C28 C29 176.2(7) . . . . ?
C27 C28 C29 C30 2.9(12) . . . . ?
C28 C29 C30 C31 -2.6(12) . . . . ?
C29 C30 C31 C32 2.7(12) . . . . ?
C28 C27 C32 C31 3.2(10) . . . . ?
C33 C27 C32 C31 -176.1(7) . . . . ?
C30 C31 C32 C27 -3.1(11) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.52
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         2.635
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.160
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Cl
_database_code_depnum_ccdc_archive 'CCDC 1049716'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_nottingham_internal_coll_name   FEACLC
_nottingham_internal_coll_number 9545
_nottingham_internal_coll_client AC/STL
_nottingham_internal_coll_type   HEMI
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time ?
_nottingham_internal_coll_frame_width 0.3
_nottingham_internal_coll_user   AC
_nottingham_internal_coll_date   ?
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument ?
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date AC
_nottingham_internal_process_user ?
_nottingham_internal_solution_date ?
_nottingham_internal_solution_user AC
_nottingham_internal_refinement_date 6/5/2015
_nottingham_internal_refinement_user pczwl
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date 6/5/2015
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 6/5/2015
_refine_special_details          
;
A solvent molecule across a two-fold rotation axis was identified and 
tentatively assigned as a hexane molecule (the solvent used for 
crystallization) could not be sensibly refined, and so the structure 
was treated with PLATON SQUEEZE. The solvent molecules (4 molecules per 
unit cell) were included in the formula and subsequent calculation of 
derived parameters.
;
_vrf_CHEMW03_1Cl                 
;
PROBLEM: WARNING: The ratio of given/expected molecular weight as
RESPONSE: The solvent molecules removed with PLATON SQUEEZE (4 hexane 
molecules per unit cell) were included in the formula and calculation of 
derived parameters.
;
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.184 0.250 231 38 'C6 H14'
2 1.000 0.684 0.250 231 38 'C6 H14'
3 0.500 0.816 0.750 231 38 'C6 H14'
4 1.000 0.316 0.750 231 38 'C6 H14'

_platon_squeeze_details          ?
_audit_creation_date             2015-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C31 H29 Cl Fe P2'
_chemical_formula_sum            'C34 H36 Cl Fe P2'
_chemical_formula_weight         597.87
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   28.839(4)
_cell_length_b                   8.8808(14)
_cell_length_c                   26.801(4)
_cell_angle_alpha                90
_cell_angle_beta                 122.430(2)
_cell_angle_gamma                90
_cell_volume                     5793.7(16)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    3854
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.220
_cell_measurement_theta_min      2.442
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6117
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2007/2 (Bruker,2007) was used for absorption correction.
wR2(int) was 0.1029 before and 0.0581 after correction.
The Ratio of minimum to maximum transmission is 0.8204.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2504
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            14277
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         2.441
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4211
_reflns_number_total             5090
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2002)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     316
_refine_ls_number_reflns         5090
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0606
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0598P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1191
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C31(H31)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.38492(2) 0.18745(5) 0.46992(2) 0.01619(14) Uani 1 1 d . . . . .
Cl2 Cl 0.45586(3) 0.20230(9) 0.45260(4) 0.0215(2) Uani 1 1 d . . . . .
P1 P 0.34857(3) 0.39106(9) 0.41624(4) 0.0168(2) Uani 1 1 d . . . . .
P2 P 0.43169(3) 0.34273(9) 0.54373(4) 0.0163(2) Uani 1 1 d . . . . .
C1 C 0.40279(12) 0.5347(4) 0.44864(14) 0.0194(7) Uani 1 1 d . . . . .
H1A H 0.4309 0.5114 0.4393 0.023 Uiso 1 1 calc R . . . .
H1B H 0.3869 0.6348 0.4319 0.023 Uiso 1 1 calc R . . . .
C2 C 0.42935(12) 0.5369(3) 0.51597(14) 0.0184(7) Uani 1 1 d . . . . .
H2A H 0.4079 0.6032 0.5260 0.022 Uiso 1 1 calc R . . . .
H2B H 0.4671 0.5778 0.5353 0.022 Uiso 1 1 calc R . . . .
C3 C 0.32301(12) 0.3842(4) 0.33686(14) 0.0194(7) Uani 1 1 d . . . . .
C4 C 0.28422(13) 0.4849(4) 0.29671(15) 0.0244(8) Uani 1 1 d . . . . .
H4 H 0.2708 0.5619 0.3103 0.029 Uiso 1 1 calc R . . . .
C5 C 0.26458(14) 0.4749(4) 0.23648(15) 0.0291(8) Uani 1 1 d . . . . .
H5 H 0.2378 0.5444 0.2094 0.035 Uiso 1 1 calc R . . . .
C6 C 0.28423(14) 0.3637(4) 0.21660(15) 0.0264(8) Uani 1 1 d . . . . .
H6 H 0.2712 0.3564 0.1757 0.032 Uiso 1 1 calc R . . . .
C7 C 0.32285(15) 0.2635(4) 0.25627(16) 0.0292(8) Uani 1 1 d . . . . .
H7 H 0.3367 0.1874 0.2427 0.035 Uiso 1 1 calc R . . . .
C8 C 0.34171(13) 0.2725(4) 0.31560(15) 0.0241(8) Uani 1 1 d . . . . .
H8 H 0.3679 0.2013 0.3423 0.029 Uiso 1 1 calc R . . . .
C9 C 0.29083(12) 0.4845(4) 0.41470(14) 0.0185(7) Uani 1 1 d . . . . .
C10 C 0.29428(13) 0.6308(4) 0.43459(14) 0.0208(7) Uani 1 1 d . . . . .
H10 H 0.3270 0.6867 0.4478 0.025 Uiso 1 1 calc R . . . .
C11 C 0.25151(14) 0.6976(4) 0.43570(15) 0.0262(8) Uani 1 1 d . . . . .
H11 H 0.2552 0.7975 0.4501 0.031 Uiso 1 1 calc R . . . .
C12 C 0.20337(15) 0.6186(4) 0.41575(17) 0.0312(9) Uani 1 1 d . . . . .
H12 H 0.1739 0.6637 0.4166 0.037 Uiso 1 1 calc R . . . .
C13 C 0.19824(14) 0.4738(4) 0.39452(18) 0.0330(9) Uani 1 1 d . . . . .
H13 H 0.1649 0.4201 0.3800 0.040 Uiso 1 1 calc R . . . .
C14 C 0.24161(14) 0.4063(4) 0.39425(16) 0.0267(8) Uani 1 1 d . . . . .
H14 H 0.2378 0.3061 0.3801 0.032 Uiso 1 1 calc R . . . .
C15 C 0.50465(12) 0.3055(4) 0.59802(14) 0.0198(7) Uani 1 1 d . . . . .
C16 C 0.52481(13) 0.1608(4) 0.60347(15) 0.0232(8) Uani 1 1 d . . . . .
H16 H 0.5022 0.0848 0.5762 0.028 Uiso 1 1 calc R . . . .
C17 C 0.57831(13) 0.1270(4) 0.64902(15) 0.0272(8) Uani 1 1 d . . . . .
H17 H 0.5920 0.0274 0.6534 0.033 Uiso 1 1 calc R . . . .
C18 C 0.61156(13) 0.2385(4) 0.68793(15) 0.0267(8) Uani 1 1 d . . . . .
H18 H 0.6480 0.2150 0.7190 0.032 Uiso 1 1 calc R . . . .
C19 C 0.59225(13) 0.3831(4) 0.68193(14) 0.0238(8) Uani 1 1 d . . . . .
H19 H 0.6154 0.4599 0.7082 0.029 Uiso 1 1 calc R . . . .
C20 C 0.53865(12) 0.4158(4) 0.63719(14) 0.0205(7) Uani 1 1 d . . . . .
H20 H 0.5250 0.5153 0.6334 0.025 Uiso 1 1 calc R . . . .
C21 C 0.40650(12) 0.3645(4) 0.59386(14) 0.0179(7) Uani 1 1 d . . . . .
C22 C 0.43585(13) 0.3135(4) 0.65177(15) 0.0277(8) Uani 1 1 d . . . . .
H22 H 0.4708 0.2678 0.6672 0.033 Uiso 1 1 calc R . . . .
C23 C 0.41465(14) 0.3285(5) 0.68755(16) 0.0344(9) Uani 1 1 d . . . . .
H23 H 0.4353 0.2933 0.7272 0.041 Uiso 1 1 calc R . . . .
C24 C 0.36379(13) 0.3944(4) 0.66583(15) 0.0268(8) Uani 1 1 d . . . . .
H24 H 0.3497 0.4059 0.6905 0.032 Uiso 1 1 calc R . . . .
C25 C 0.33370(13) 0.4434(4) 0.60763(15) 0.0231(8) Uani 1 1 d . . . . .
H25 H 0.2985 0.4873 0.5921 0.028 Uiso 1 1 calc R . . . .
C26 C 0.35491(13) 0.4284(4) 0.57185(15) 0.0227(7) Uani 1 1 d . . . . .
H26 H 0.3340 0.4620 0.5320 0.027 Uiso 1 1 calc R . . . .
C27 C 0.39734(14) -0.0429(4) 0.48906(16) 0.0247(8) Uani 1 1 d . . . . .
H27 H 0.4311 -0.0946 0.5038 0.030 Uiso 1 1 calc R . . . .
C28 C 0.35585(13) -0.0223(4) 0.42872(15) 0.0230(7) Uani 1 1 d . . . . .
H28 H 0.3567 -0.0587 0.3959 0.028 Uiso 1 1 calc R . . . .
C29 C 0.31326(13) 0.0618(4) 0.42606(15) 0.0207(7) Uani 1 1 d . . . . .
H29 H 0.2804 0.0920 0.3909 0.025 Uiso 1 1 calc R . . . .
C30 C 0.32734(13) 0.0941(4) 0.48440(15) 0.0215(7) Uani 1 1 d . . . . .
H30 H 0.3060 0.1498 0.4953 0.026 Uiso 1 1 calc R . . . .
C31 C 0.37957(13) 0.0271(4) 0.52345(15) 0.0239(8) Uani 1 1 d . . . . .
H31 H 0.3991 0.0290 0.5654 0.029 Uiso 1 1 calc R . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Cl2 2.3314(9) . ?
Fe1 P1 2.1957(10) . ?
Fe1 P2 2.1847(10) . ?
Fe1 C27 2.093(3) . ?
Fe1 C28 2.097(3) . ?
Fe1 C29 2.072(3) . ?
Fe1 C30 2.070(3) . ?
Fe1 C31 2.085(3) . ?
P1 C1 1.836(3) . ?
P1 C3 1.842(3) . ?
P1 C9 1.841(3) . ?
P2 C2 1.865(3) . ?
P2 C15 1.836(3) . ?
P2 C21 1.848(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.536(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.385(5) . ?
C3 C8 1.389(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.398(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.380(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.387(4) . ?
C9 C14 1.401(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.382(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.391(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.386(4) . ?
C15 C20 1.385(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.374(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.387(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.386(5) . ?
C21 C26 1.394(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.393(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.384(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.387(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(4) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.416(5) . ?
C27 C31 1.416(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.406(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.418(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.424(5) . ?
C31 H31 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 Cl2 89.12(3) . . ?
P2 Fe1 Cl2 87.89(3) . . ?
P2 Fe1 P1 85.38(4) . . ?
C27 Fe1 Cl2 92.93(10) . . ?
C27 Fe1 P1 157.59(10) . . ?
C27 Fe1 P2 116.98(10) . . ?
C27 Fe1 C28 39.51(13) . . ?
C28 Fe1 Cl2 95.23(9) . . ?
C28 Fe1 P1 118.09(10) . . ?
C28 Fe1 P2 156.31(10) . . ?
C29 Fe1 Cl2 129.22(9) . . ?
C29 Fe1 P1 95.24(9) . . ?
C29 Fe1 P2 142.87(9) . . ?
C29 Fe1 C27 66.42(13) . . ?
C29 Fe1 C28 39.41(12) . . ?
C29 Fe1 C31 66.61(13) . . ?
C30 Fe1 Cl2 159.64(10) . . ?
C30 Fe1 P1 107.66(10) . . ?
C30 Fe1 P2 104.51(10) . . ?
C30 Fe1 C27 67.15(13) . . ?
C30 Fe1 C28 66.96(13) . . ?
C30 Fe1 C29 40.04(12) . . ?
C30 Fe1 C31 40.07(12) . . ?
C31 Fe1 Cl2 124.91(10) . . ?
C31 Fe1 P1 145.86(10) . . ?
C31 Fe1 P2 92.60(10) . . ?
C31 Fe1 C27 39.63(13) . . ?
C31 Fe1 C28 66.40(13) . . ?
C1 P1 Fe1 106.02(11) . . ?
C1 P1 C3 106.33(14) . . ?
C1 P1 C9 103.19(15) . . ?
C3 P1 Fe1 118.97(11) . . ?
C9 P1 Fe1 119.62(11) . . ?
C9 P1 C3 101.08(14) . . ?
C2 P2 Fe1 110.46(11) . . ?
C15 P2 Fe1 119.51(11) . . ?
C15 P2 C2 105.28(14) . . ?
C15 P2 C21 99.96(14) . . ?
C21 P2 Fe1 115.59(10) . . ?
C21 P2 C2 104.43(14) . . ?
P1 C1 H1A 109.9 . . ?
P1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C2 C1 P1 109.0(2) . . ?
C2 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
P2 C2 H2A 109.6 . . ?
P2 C2 H2B 109.6 . . ?
C1 C2 P2 110.2(2) . . ?
C1 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C4 C3 P1 122.2(2) . . ?
C4 C3 C8 118.2(3) . . ?
C8 C3 P1 119.7(2) . . ?
C3 C4 H4 119.5 . . ?
C3 C4 C5 121.0(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(3) . . ?
C6 C5 H5 120.2 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.6(3) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.7 . . ?
C6 C7 C8 120.6(3) . . ?
C8 C7 H7 119.7 . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.0(3) . . ?
C7 C8 H8 119.5 . . ?
C10 C9 P1 122.4(2) . . ?
C10 C9 C14 117.6(3) . . ?
C14 C9 P1 120.0(2) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(3) . . ?
C11 C10 H10 119.0 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.7(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.6(3) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 P2 119.2(2) . . ?
C20 C15 P2 121.2(2) . . ?
C20 C15 C16 119.3(3) . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.5(3) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.4(3) . . ?
C20 C19 H19 120.3 . . ?
C15 C20 C19 121.0(3) . . ?
C15 C20 H20 119.5 . . ?
C19 C20 H20 119.5 . . ?
C22 C21 P2 122.5(2) . . ?
C22 C21 C26 118.6(3) . . ?
C26 C21 P2 118.8(2) . . ?
C21 C22 H22 119.7 . . ?
C21 C22 C23 120.6(3) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.2(3) . . ?
C25 C24 H24 120.4 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.2(3) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 H26 119.6 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
Fe1 C27 H27 125.2 . . ?
C28 C27 Fe1 70.41(19) . . ?
C28 C27 H27 126.0 . . ?
C28 C27 C31 107.9(3) . . ?
C31 C27 Fe1 69.90(19) . . ?
C31 C27 H27 126.0 . . ?
Fe1 C28 H28 126.1 . . ?
C27 C28 Fe1 70.08(19) . . ?
C27 C28 H28 126.1 . . ?
C29 C28 Fe1 69.34(19) . . ?
C29 C28 C27 107.9(3) . . ?
C29 C28 H28 126.1 . . ?
Fe1 C29 H29 124.9 . . ?
C28 C29 Fe1 71.25(18) . . ?
C28 C29 H29 125.5 . . ?
C28 C29 C30 109.0(3) . . ?
C30 C29 Fe1 69.92(17) . . ?
C30 C29 H29 125.5 . . ?
Fe1 C30 H30 124.5 . . ?
C29 C30 Fe1 70.04(18) . . ?
C29 C30 H30 126.6 . . ?
C29 C30 C31 106.9(3) . . ?
C31 C30 Fe1 70.52(18) . . ?
C31 C30 H30 126.6 . . ?
Fe1 C31 H31 125.9 . . ?
C27 C31 Fe1 70.47(19) . . ?
C27 C31 C30 108.3(3) . . ?
C27 C31 H31 125.8 . . ?
C30 C31 Fe1 69.41(18) . . ?
C30 C31 H31 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
Fe1 P1 C1 C2 -47.7(2) . . . . ?
Fe1 P1 C3 C4 157.9(2) . . . . ?
Fe1 P1 C3 C8 -20.3(3) . . . . ?
Fe1 P1 C9 C10 117.9(3) . . . . ?
Fe1 P1 C9 C14 -60.4(3) . . . . ?
Fe1 P2 C2 C1 -8.7(2) . . . . ?
Fe1 P2 C15 C16 -20.7(3) . . . . ?
Fe1 P2 C15 C20 165.2(2) . . . . ?
Fe1 P2 C21 C22 112.0(3) . . . . ?
Fe1 P2 C21 C26 -64.9(3) . . . . ?
Fe1 C27 C28 C29 -59.3(2) . . . . ?
Fe1 C27 C31 C30 59.3(2) . . . . ?
Fe1 C28 C29 C30 -60.0(2) . . . . ?
Fe1 C29 C30 C31 -61.2(2) . . . . ?
Fe1 C30 C31 C27 -60.0(2) . . . . ?
P1 C1 C2 P2 35.0(3) . . . . ?
P1 C3 C4 C5 -178.5(3) . . . . ?
P1 C3 C8 C7 179.3(3) . . . . ?
P1 C9 C10 C11 -177.1(3) . . . . ?
P1 C9 C14 C13 178.0(3) . . . . ?
P2 C15 C16 C17 -172.4(3) . . . . ?
P2 C15 C20 C19 173.5(2) . . . . ?
P2 C21 C22 C23 -178.2(3) . . . . ?
P2 C21 C26 C25 178.3(3) . . . . ?
C1 P1 C3 C4 -82.7(3) . . . . ?
C1 P1 C3 C8 99.1(3) . . . . ?
C1 P1 C9 C10 0.6(3) . . . . ?
C1 P1 C9 C14 -177.8(3) . . . . ?
C2 P2 C15 C16 -145.6(3) . . . . ?
C2 P2 C15 C20 40.4(3) . . . . ?
C2 P2 C21 C22 -126.4(3) . . . . ?
C2 P2 C21 C26 56.6(3) . . . . ?
C3 P1 C1 C2 -175.3(2) . . . . ?
C3 P1 C9 C10 -109.3(3) . . . . ?
C3 P1 C9 C14 72.3(3) . . . . ?
C3 C4 C5 C6 -0.3(5) . . . . ?
C4 C3 C8 C7 1.0(5) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C5 C6 C7 C8 0.6(5) . . . . ?
C6 C7 C8 C3 -1.2(5) . . . . ?
C8 C3 C4 C5 -0.3(5) . . . . ?
C9 P1 C1 C2 78.8(2) . . . . ?
C9 P1 C3 C4 24.7(3) . . . . ?
C9 P1 C3 C8 -153.5(3) . . . . ?
C9 C10 C11 C12 -1.0(5) . . . . ?
C10 C9 C14 C13 -0.4(5) . . . . ?
C10 C11 C12 C13 -0.4(5) . . . . ?
C11 C12 C13 C14 1.3(6) . . . . ?
C12 C13 C14 C9 -0.9(6) . . . . ?
C14 C9 C10 C11 1.4(5) . . . . ?
C15 P2 C2 C1 121.7(2) . . . . ?
C15 P2 C21 C22 -17.7(3) . . . . ?
C15 P2 C21 C26 165.4(3) . . . . ?
C15 C16 C17 C18 -1.4(5) . . . . ?
C16 C15 C20 C19 -0.5(5) . . . . ?
C16 C17 C18 C19 -0.2(5) . . . . ?
C17 C18 C19 C20 1.3(5) . . . . ?
C18 C19 C20 C15 -1.0(5) . . . . ?
C20 C15 C16 C17 1.7(5) . . . . ?
C21 P2 C2 C1 -133.5(2) . . . . ?
C21 P2 C15 C16 106.4(3) . . . . ?
C21 P2 C15 C20 -67.7(3) . . . . ?
C21 C22 C23 C24 0.2(6) . . . . ?
C22 C21 C26 C25 1.3(5) . . . . ?
C22 C23 C24 C25 1.0(6) . . . . ?
C23 C24 C25 C26 -1.0(5) . . . . ?
C24 C25 C26 C21 -0.1(5) . . . . ?
C26 C21 C22 C23 -1.3(5) . . . . ?
C27 C28 C29 Fe1 59.7(2) . . . . ?
C27 C28 C29 C30 -0.3(4) . . . . ?
C28 C27 C31 Fe1 -60.4(2) . . . . ?
C28 C27 C31 C30 -1.1(4) . . . . ?
C28 C29 C30 Fe1 60.8(2) . . . . ?
C28 C29 C30 C31 -0.4(4) . . . . ?
C29 C30 C31 Fe1 60.9(2) . . . . ?
C29 C30 C31 C27 1.0(4) . . . . ?
C31 C27 C28 Fe1 60.1(2) . . . . ?
C31 C27 C28 C29 0.9(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3Cl
_database_code_depnum_ccdc_archive 'CCDC 1049717'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;



_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H37 Cl Fe P2 Si'
_chemical_formula_sum            'C34 H37 Cl Fe P2 Si'
_chemical_formula_weight         626.97

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'


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

_cell_length_a                   10.4704(3)
_cell_length_b                   31.8885(6)
_cell_length_c                   18.9757(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 103.301(3)
_cell_angle_gamma                90.00
_cell_volume                     6165.7(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    25752
_cell_measurement_theta_min      3.66
_cell_measurement_theta_max      73.3

_exptl_crystal_description       tablet
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.3864
_exptl_crystal_size_mid          0.1494
_exptl_crystal_size_min          0.0472
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2624
_exptl_absorpt_coefficient_mu    6.235
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.282
_exptl_absorpt_correction_T_max  1.02
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            47504
_diffrn_reflns_av_R_equivalents  0.0771
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.66
_diffrn_reflns_theta_max         73.40
_reflns_number_total             11875
_reflns_number_gt                9486
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0629P)²+38.9133P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11875
_refine_ls_number_parameters     709
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0763
_refine_ls_wR_factor_ref         0.1969
_refine_ls_wR_factor_gt          0.1866
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_restrained_S_all      1.148
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.82063(9) 0.10793(2) 0.32351(5) 0.0165(2) Uani 1 1 d . . .
Fe2 Fe 0.26352(9) 0.34135(3) 0.17480(5) 0.0169(2) Uani 1 1 d . . .
Cl1 Cl 0.99060(14) 0.13527(4) 0.27702(7) 0.0219(3) Uani 1 1 d . . .
Cl2 Cl 0.47003(14) 0.31089(4) 0.20465(7) 0.0226(3) Uani 1 1 d . . .
P1 P 0.71984(14) 0.09579(4) 0.21036(7) 0.0173(3) Uani 1 1 d . . .
P2 P 0.71993(15) 0.16850(4) 0.30759(8) 0.0182(3) Uani 1 1 d . . .
P3 P 0.28922(15) 0.34711(4) 0.29271(7) 0.0184(3) Uani 1 1 d . . .
P4 P 0.16963(14) 0.28081(4) 0.18603(8) 0.0178(3) Uani 1 1 d . . .
Si1 Si 1.07808(16) 0.02723(4) 0.37172(8) 0.0205(3) Uani 1 1 d . . .
Si2 Si 0.48433(17) 0.41863(5) 0.12207(9) 0.0225(3) Uani 1 1 d . . .
C1 C 0.7013(6) 0.14703(16) 0.1625(3) 0.0210(12) Uani 1 1 d . . .
H1B H 0.7863 0.1556 0.1525 0.025 Uiso 1 1 calc R . .
H1A H 0.6362 0.1445 0.1157 0.025 Uiso 1 1 calc R . .
C2 C 0.6556(6) 0.17981(17) 0.2100(3) 0.0235(12) Uani 1 1 d . . .
H2A H 0.5585 0.1802 0.1991 0.028 Uiso 1 1 calc R . .
H2B H 0.6860 0.2079 0.1987 0.028 Uiso 1 1 calc R . .
C3 C 0.5536(6) 0.07323(16) 0.1850(3) 0.0226(12) Uani 1 1 d . . .
C4 C 0.4902(6) 0.06865(18) 0.1122(3) 0.0265(13) Uani 1 1 d . . .
H4 H 0.5312 0.0785 0.0757 0.032 Uiso 1 1 calc R . .
C5 C 0.3663(7) 0.04960(18) 0.0925(4) 0.0329(15) Uani 1 1 d . . .
H5 H 0.3232 0.0469 0.0428 0.039 Uiso 1 1 calc R . .
C6 C 0.3074(7) 0.03476(19) 0.1457(4) 0.0358(16) Uani 1 1 d . . .
H6 H 0.2244 0.0213 0.1322 0.043 Uiso 1 1 calc R . .
C7 C 0.3670(7) 0.0391(2) 0.2172(4) 0.0352(15) Uani 1 1 d . . .
H7 H 0.3244 0.0295 0.2533 0.042 Uiso 1 1 calc R . .
C8 C 0.4912(7) 0.05789(19) 0.2374(4) 0.0307(14) Uani 1 1 d . . .
H8 H 0.5333 0.0602 0.2872 0.037 Uiso 1 1 calc R . .
C9 C 0.7972(5) 0.06213(17) 0.1535(3) 0.0186(11) Uani 1 1 d . . .
C10 C 0.8964(6) 0.07687(17) 0.1213(3) 0.0222(12) Uani 1 1 d . . .
H10 H 0.9225 0.1055 0.1265 0.027 Uiso 1 1 calc R . .
C11 C 0.9560(6) 0.04997(18) 0.0820(3) 0.0250(13) Uani 1 1 d . . .
H11 H 1.0218 0.0603 0.0595 0.030 Uiso 1 1 calc R . .
C12 C 0.9208(7) 0.00774(18) 0.0749(3) 0.0267(13) Uani 1 1 d . . .
H12 H 0.9631 -0.0107 0.0481 0.032 Uiso 1 1 calc R . .
C13 C 0.8242(6) -0.00705(17) 0.1069(3) 0.0232(12) Uani 1 1 d . . .
H13 H 0.7993 -0.0357 0.1019 0.028 Uiso 1 1 calc R . .
C14 C 0.7631(6) 0.01980(18) 0.1464(3) 0.0234(12) Uani 1 1 d . . .
H14 H 0.6974 0.0092 0.1689 0.028 Uiso 1 1 calc R . .
C15 C 0.8137(6) 0.21548(17) 0.3440(3) 0.0210(12) Uani 1 1 d . . .
C16 C 0.9353(6) 0.21191(17) 0.3888(3) 0.0227(12) Uani 1 1 d . . .
H16 H 0.9734 0.1849 0.3993 0.027 Uiso 1 1 calc R . .
C17 C 1.0044(7) 0.24729(19) 0.4193(3) 0.0280(14) Uani 1 1 d . . .
H17 H 1.0891 0.2445 0.4504 0.034 Uiso 1 1 calc R . .
C18 C 0.9481(7) 0.28671(18) 0.4038(4) 0.0314(15) Uani 1 1 d . . .
H18 H 0.9938 0.3110 0.4250 0.038 Uiso 1 1 calc R . .
C19 C 0.8258(7) 0.29053(18) 0.3576(4) 0.0321(15) Uani 1 1 d . . .
H19 H 0.7884 0.3175 0.3464 0.039 Uiso 1 1 calc R . .
C20 C 0.7571(7) 0.25518(17) 0.3274(3) 0.0252(13) Uani 1 1 d . . .
H20 H 0.6728 0.2579 0.2959 0.030 Uiso 1 1 calc R . .
C21 C 0.5734(6) 0.17473(16) 0.3442(3) 0.0220(12) Uani 1 1 d . . .
C22 C 0.5777(6) 0.19642(18) 0.4089(3) 0.0232(12) Uani 1 1 d . . .
H22 H 0.6576 0.2085 0.4348 0.028 Uiso 1 1 calc R . .
C23 C 0.4643(7) 0.2002(2) 0.4352(3) 0.0316(15) Uani 1 1 d . . .
H23 H 0.4676 0.2151 0.4789 0.038 Uiso 1 1 calc R . .
C24 C 0.3474(7) 0.1825(2) 0.3986(4) 0.0323(15) Uani 1 1 d . . .
H24 H 0.2705 0.1854 0.4167 0.039 Uiso 1 1 calc R . .
C25 C 0.3433(7) 0.16068(19) 0.3356(4) 0.0300(14) Uani 1 1 d . . .
H25 H 0.2636 0.1482 0.3102 0.036 Uiso 1 1 calc R . .
C26 C 0.4561(6) 0.15692(18) 0.3093(3) 0.0266(13) Uani 1 1 d . . .
H26 H 0.4522 0.1416 0.2659 0.032 Uiso 1 1 calc R . .
C27 C 0.9330(6) 0.05868(16) 0.3835(3) 0.0196(12) Uani 1 1 d . . .
C28 C 0.7977(6) 0.04911(16) 0.3659(3) 0.0223(12) Uani 1 1 d . . .
H28 H 0.7593 0.0257 0.3379 0.027 Uiso 1 1 calc R . .
C29 C 0.7271(7) 0.07981(17) 0.3966(3) 0.0242(13) Uani 1 1 d . . .
H29 H 0.6350 0.0806 0.3926 0.029 Uiso 1 1 calc R . .
C30 C 0.8199(7) 0.10872(18) 0.4340(3) 0.0263(14) Uani 1 1 d . . .
H30 H 0.8012 0.1325 0.4601 0.032 Uiso 1 1 calc R . .
C31 C 0.9453(6) 0.09648(17) 0.4261(3) 0.0211(12) Uani 1 1 d . . .
H31 H 1.0250 0.1109 0.4457 0.025 Uiso 1 1 calc R . .
C32 C 1.0984(7) -0.01902(19) 0.4344(4) 0.0333(15) Uani 1 1 d . . .
H32A H 1.0178 -0.0358 0.4238 0.050 Uiso 1 1 calc R . .
H32C H 1.1159 -0.0092 0.4846 0.050 Uiso 1 1 calc R . .
H32B H 1.1720 -0.0362 0.4274 0.050 Uiso 1 1 calc R . .
C33 C 1.0557(7) 0.0072(2) 0.2778(3) 0.0334(15) Uani 1 1 d . . .
H33A H 0.9736 -0.0088 0.2646 0.050 Uiso 1 1 calc R . .
H33C H 1.1295 -0.0111 0.2748 0.050 Uiso 1 1 calc R . .
H33B H 1.0521 0.0308 0.2444 0.050 Uiso 1 1 calc R . .
C34 C 1.2267(7) 0.0609(2) 0.3972(4) 0.0386(17) Uani 1 1 d . . .
H34B H 1.3035 0.0452 0.3906 0.058 Uiso 1 1 calc R . .
H34C H 1.2397 0.0693 0.4480 0.058 Uiso 1 1 calc R . .
H34A H 1.2150 0.0859 0.3664 0.058 Uiso 1 1 calc R . .
C35 C 0.1854(6) 0.26819(17) 0.2831(3) 0.0227(12) Uani 1 1 d . . .
H35B H 0.1029 0.2754 0.2974 0.027 Uiso 1 1 calc R . .
H35A H 0.2014 0.2378 0.2911 0.027 Uiso 1 1 calc R . .
C36 C 0.2993(6) 0.29301(17) 0.3293(3) 0.0224(12) Uani 1 1 d . . .
H36A H 0.3841 0.2800 0.3269 0.027 Uiso 1 1 calc R . .
H36B H 0.2925 0.2934 0.3805 0.027 Uiso 1 1 calc R . .
C37 C -0.0076(6) 0.27592(17) 0.1501(3) 0.0241(13) Uani 1 1 d . . .
C38 C -0.0620(6) 0.25063(18) 0.0916(3) 0.0262(13) Uani 1 1 d . . .
H38 H -0.0064 0.2351 0.0681 0.031 Uiso 1 1 calc R . .
C39 C -0.1982(7) 0.2478(2) 0.0669(4) 0.0375(16) Uani 1 1 d . . .
H39 H -0.2345 0.2303 0.0268 0.045 Uiso 1 1 calc R . .
C40 C -0.2801(7) 0.2702(2) 0.1001(4) 0.0344(15) Uani 1 1 d . . .
H40 H -0.3726 0.2679 0.0835 0.041 Uiso 1 1 calc R . .
C41 C -0.2268(7) 0.2961(2) 0.1580(4) 0.0334(15) Uani 1 1 d . . .
H41 H -0.2829 0.3118 0.1810 0.040 Uiso 1 1 calc R . .
C42 C -0.0941(6) 0.29906(19) 0.1821(3) 0.0269(13) Uani 1 1 d . . .
H42 H -0.0590 0.3172 0.2215 0.032 Uiso 1 1 calc R . .
C43 C 0.2310(6) 0.23440(17) 0.1468(3) 0.0218(12) Uani 1 1 d . . .
C44 C 0.3069(6) 0.23882(17) 0.0975(3) 0.0246(13) Uani 1 1 d . . .
H44 H 0.3292 0.2661 0.0841 0.030 Uiso 1 1 calc R . .
C45 C 0.3524(6) 0.20351(19) 0.0664(3) 0.0272(13) Uani 1 1 d . . .
H45 H 0.4051 0.2069 0.0322 0.033 Uiso 1 1 calc R . .
C46 C 0.3200(7) 0.16394(19) 0.0857(3) 0.0313(15) Uani 1 1 d . . .
H46 H 0.3523 0.1399 0.0658 0.038 Uiso 1 1 calc R . .
C47 C 0.2399(7) 0.15921(19) 0.1345(3) 0.0307(14) Uani 1 1 d . . .
H47 H 0.2157 0.1319 0.1467 0.037 Uiso 1 1 calc R . .
C48 C 0.1953(7) 0.19402(18) 0.1652(3) 0.0281(14) Uani 1 1 d . . .
H48 H 0.1408 0.1907 0.1985 0.034 Uiso 1 1 calc R . .
C49 C 0.1622(6) 0.37022(16) 0.3344(3) 0.0204(12) Uani 1 1 d . . .
C50 C 0.0467(6) 0.38744(18) 0.2939(3) 0.0262(13) Uani 1 1 d . . .
H50 H 0.0323 0.3884 0.2426 0.031 Uiso 1 1 calc R . .
C51 C -0.0479(6) 0.40331(18) 0.3270(4) 0.0286(14) Uani 1 1 d . . .
H51 H -0.1275 0.4144 0.2986 0.034 Uiso 1 1 calc R . .
C52 C -0.0254(6) 0.40294(17) 0.4020(3) 0.0242(13) Uani 1 1 d . . .
H52 H -0.0901 0.4137 0.4250 0.029 Uiso 1 1 calc R . .
C53 C 0.0900(6) 0.38714(17) 0.4433(3) 0.0261(13) Uani 1 1 d . . .
H53 H 0.1056 0.3875 0.4946 0.031 Uiso 1 1 calc R . .
C54 C 0.1834(6) 0.37073(16) 0.4099(3) 0.0226(12) Uani 1 1 d . . .
H54 H 0.2628 0.3597 0.4386 0.027 Uiso 1 1 calc R . .
C55 C 0.4316(6) 0.37366(18) 0.3499(3) 0.0238(13) Uani 1 1 d . . .
C56 C 0.4266(6) 0.41732(18) 0.3562(3) 0.0267(13) Uani 1 1 d . . .
H56 H 0.3538 0.4323 0.3284 0.032 Uiso 1 1 calc R . .
C57 C 0.5257(7) 0.43883(19) 0.4023(4) 0.0309(14) Uani 1 1 d . . .
H57 H 0.5199 0.4684 0.4060 0.037 Uiso 1 1 calc R . .
C58 C 0.6330(6) 0.4182(2) 0.4430(4) 0.0309(14) Uani 1 1 d . . .
H58 H 0.7008 0.4332 0.4749 0.037 Uiso 1 1 calc R . .
C59 C 0.6398(7) 0.3751(2) 0.4366(4) 0.0322(15) Uani 1 1 d . . .
H59 H 0.7135 0.3605 0.4644 0.039 Uiso 1 1 calc R . .
C60 C 0.5414(6) 0.35282(19) 0.3903(3) 0.0277(13) Uani 1 1 d . . .
H60 H 0.5487 0.3233 0.3861 0.033 Uiso 1 1 calc R . .
C61 C 0.3223(6) 0.39210(17) 0.1166(3) 0.0207(12) Uani 1 1 d . . .
C62 C 0.2130(6) 0.40329(17) 0.1450(3) 0.0219(12) Uani 1 1 d . . .
H62 H 0.2121 0.4257 0.1780 0.026 Uiso 1 1 calc R . .
C63 C 0.1044(6) 0.37621(19) 0.1172(3) 0.0262(13) Uani 1 1 d . . .
H63 H 0.0202 0.3772 0.1280 0.031 Uiso 1 1 calc R . .
C64 C 0.1474(6) 0.34742(18) 0.0703(3) 0.0252(13) Uani 1 1 d . . .
H64 H 0.0963 0.3256 0.0436 0.030 Uiso 1 1 calc R . .
C65 C 0.2777(6) 0.35677(17) 0.0700(3) 0.0223(12) Uani 1 1 d . . .
H65 H 0.3293 0.3420 0.0430 0.027 Uiso 1 1 calc R . .
C66 C 0.5656(8) 0.3913(2) 0.0574(4) 0.0385(17) Uani 1 1 d . . .
H66A H 0.5827 0.3620 0.0725 0.058 Uiso 1 1 calc R . .
H66C H 0.6488 0.4053 0.0570 0.058 Uiso 1 1 calc R . .
H66B H 0.5082 0.3921 0.0087 0.058 Uiso 1 1 calc R . .
C67 C 0.5961(8) 0.4194(3) 0.2133(4) 0.047(2) Uani 1 1 d . . .
H67A H 0.6142 0.3905 0.2306 0.070 Uiso 1 1 calc R . .
H67C H 0.5547 0.4348 0.2468 0.070 Uiso 1 1 calc R . .
H67B H 0.6786 0.4331 0.2107 0.070 Uiso 1 1 calc R . .
C68 C 0.4519(7) 0.4741(2) 0.0915(4) 0.0376(16) Uani 1 1 d . . .
H68B H 0.5315 0.4861 0.0810 0.056 Uiso 1 1 calc R . .
H68C H 0.4263 0.4904 0.1298 0.056 Uiso 1 1 calc R . .
H68A H 0.3808 0.4748 0.0477 0.056 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C28 2.077(5) . ?
Fe1 C29 2.077(6) . ?
Fe1 C30 2.098(5) . ?
Fe1 C31 2.111(6) . ?
Fe1 C27 2.128(5) . ?
Fe1 P2 2.1881(15) . ?
Fe1 P1 2.1980(16) . ?
Fe1 Cl1 2.3298(16) . ?
Fe2 C64 2.084(6) . ?
Fe2 C65 2.087(5) . ?
Fe2 C62 2.088(5) . ?
Fe2 C63 2.090(6) . ?
Fe2 C61 2.128(5) . ?
Fe2 P3 2.1989(16) . ?
Fe2 P4 2.1990(15) . ?
Fe2 Cl2 2.3187(16) . ?
P1 C9 1.837(6) . ?
P1 C3 1.842(6) . ?
P1 C1 1.858(5) . ?
P2 C21 1.835(6) . ?
P2 C15 1.836(6) . ?
P2 C2 1.854(6) . ?
P3 C55 1.837(6) . ?
P3 C49 1.850(6) . ?
P3 C36 1.854(6) . ?
P4 C37 1.830(6) . ?
P4 C43 1.838(6) . ?
P4 C35 1.855(6) . ?
Si1 C33 1.857(6) . ?
Si1 C34 1.860(7) . ?
Si1 C32 1.875(6) . ?
Si1 C27 1.876(6) . ?
Si2 C67 1.853(7) . ?
Si2 C66 1.863(7) . ?
Si2 C68 1.867(7) . ?
Si2 C61 1.878(6) . ?
C1 C2 1.528(8) . ?
C1 H1B 0.9900 . ?
C1 H1A 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.396(8) . ?
C3 C8 1.398(9) . ?
C4 C5 1.402(9) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.365(10) . ?
C6 H6 0.9500 . ?
C7 C8 1.402(10) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.395(8) . ?
C9 C10 1.403(8) . ?
C10 C11 1.376(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.394(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.377(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(8) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.363(9) . ?
C15 C20 1.402(8) . ?
C16 C17 1.393(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.381(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(9) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.377(9) . ?
C21 C22 1.400(8) . ?
C22 C23 1.395(9) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(10) . ?
C23 H23 0.9500 . ?
C24 C25 1.375(10) . ?
C24 H24 0.9500 . ?
C25 C26 1.389(9) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.412(8) . ?
C27 C31 1.441(8) . ?
C28 C29 1.429(8) . ?
C28 H28 0.9500 . ?
C29 C30 1.407(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.410(9) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32C 0.9800 . ?
C32 H32B 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33C 0.9800 . ?
C33 H33B 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34A 0.9800 . ?
C35 C36 1.529(8) . ?
C35 H35B 0.9900 . ?
C35 H35A 0.9900 . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.385(9) . ?
C37 C42 1.410(9) . ?
C38 C39 1.398(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.375(10) . ?
C39 H39 0.9500 . ?
C40 C41 1.386(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.362(9) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C44 1.367(8) . ?
C43 C48 1.407(8) . ?
C44 C45 1.405(8) . ?
C44 H44 0.9500 . ?
C45 C46 1.378(9) . ?
C45 H45 0.9500 . ?
C46 C47 1.394(10) . ?
C46 H46 0.9500 . ?
C47 C48 1.384(9) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.389(9) . ?
C49 C54 1.398(8) . ?
C50 C51 1.385(9) . ?
C50 H50 0.9500 . ?
C51 C52 1.388(9) . ?
C51 H51 0.9500 . ?
C52 C53 1.376(9) . ?
C52 H52 0.9500 . ?
C53 C54 1.384(8) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C60 1.394(9) . ?
C55 C56 1.399(8) . ?
C56 C57 1.376(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.375(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.384(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.386(9) . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C61 C62 1.418(8) . ?
C61 C65 1.443(8) . ?
C62 C63 1.429(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.423(9) . ?
C63 H63 0.9500 . ?
C64 C65 1.397(9) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 H66A 0.9800 . ?
C66 H66C 0.9800 . ?
C66 H66B 0.9800 . ?
C67 H67A 0.9800 . ?
C67 H67C 0.9800 . ?
C67 H67B 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 H68A 0.9800 . ?

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
C28 Fe1 C29 40.3(2) . . ?
C28 Fe1 C30 66.2(2) . . ?
C29 Fe1 C30 39.4(2) . . ?
C28 Fe1 C31 65.7(2) . . ?
C29 Fe1 C31 66.2(2) . . ?
C30 Fe1 C31 39.1(2) . . ?
C28 Fe1 C27 39.2(2) . . ?
C29 Fe1 C27 67.2(2) . . ?
C30 Fe1 C27 66.6(2) . . ?
C31 Fe1 C27 39.7(2) . . ?
C28 Fe1 P2 139.10(18) . . ?
C29 Fe1 P2 100.78(17) . . ?
C30 Fe1 P2 90.85(16) . . ?
C31 Fe1 P2 117.13(16) . . ?
C27 Fe1 P2 156.18(16) . . ?
C28 Fe1 P1 98.47(17) . . ?
C29 Fe1 P1 112.48(19) . . ?
C30 Fe1 P1 150.1(2) . . ?
C31 Fe1 P1 157.86(16) . . ?
C27 Fe1 P1 118.32(16) . . ?
P2 Fe1 P1 85.00(6) . . ?
C28 Fe1 Cl1 130.64(18) . . ?
C29 Fe1 Cl1 158.95(19) . . ?
C30 Fe1 Cl1 123.54(19) . . ?
C31 Fe1 Cl1 92.86(17) . . ?
C27 Fe1 Cl1 95.86(16) . . ?
P2 Fe1 Cl1 90.18(6) . . ?
P1 Fe1 Cl1 86.15(6) . . ?
C64 Fe2 C65 39.1(2) . . ?
C64 Fe2 C62 66.3(2) . . ?
C65 Fe2 C62 65.7(2) . . ?
C64 Fe2 C63 39.9(2) . . ?
C65 Fe2 C63 66.4(2) . . ?
C62 Fe2 C63 40.0(2) . . ?
C64 Fe2 C61 67.1(2) . . ?
C65 Fe2 C61 40.0(2) . . ?
C62 Fe2 C61 39.3(2) . . ?
C63 Fe2 C61 67.4(2) . . ?
C64 Fe2 P3 150.35(19) . . ?
C65 Fe2 P3 158.63(17) . . ?
C62 Fe2 P3 99.22(17) . . ?
C63 Fe2 P3 112.56(18) . . ?
C61 Fe2 P3 118.82(16) . . ?
C64 Fe2 P4 89.88(16) . . ?
C65 Fe2 P4 115.50(16) . . ?
C62 Fe2 P4 139.94(17) . . ?
C63 Fe2 P4 101.37(18) . . ?
C61 Fe2 P4 155.09(17) . . ?
P3 Fe2 P4 85.84(6) . . ?
C64 Fe2 Cl2 125.35(19) . . ?
C65 Fe2 Cl2 93.72(18) . . ?
C62 Fe2 Cl2 128.77(17) . . ?
C63 Fe2 Cl2 159.57(17) . . ?
C61 Fe2 Cl2 94.63(16) . . ?
P3 Fe2 Cl2 84.11(6) . . ?
P4 Fe2 Cl2 91.21(6) . . ?
C9 P1 C3 97.8(3) . . ?
C9 P1 C1 103.7(3) . . ?
C3 P1 C1 103.3(3) . . ?
C9 P1 Fe1 119.95(19) . . ?
C3 P1 Fe1 122.4(2) . . ?
C1 P1 Fe1 107.18(19) . . ?
C21 P2 C15 101.0(3) . . ?
C21 P2 C2 102.4(3) . . ?
C15 P2 C2 104.9(3) . . ?
C21 P2 Fe1 117.48(17) . . ?
C15 P2 Fe1 118.0(2) . . ?
C2 P2 Fe1 111.24(18) . . ?
C55 P3 C49 97.4(3) . . ?
C55 P3 C36 103.8(3) . . ?
C49 P3 C36 101.2(3) . . ?
C55 P3 Fe2 122.17(19) . . ?
C49 P3 Fe2 122.5(2) . . ?
C36 P3 Fe2 106.67(19) . . ?
C37 P4 C43 101.5(3) . . ?
C37 P4 C35 101.7(3) . . ?
C43 P4 C35 105.5(3) . . ?
C37 P4 Fe2 118.45(18) . . ?
C43 P4 Fe2 117.5(2) . . ?
C35 P4 Fe2 110.30(19) . . ?
C33 Si1 C34 111.2(4) . . ?
C33 Si1 C32 108.0(3) . . ?
C34 Si1 C32 108.9(3) . . ?
C33 Si1 C27 111.8(3) . . ?
C34 Si1 C27 108.2(3) . . ?
C32 Si1 C27 108.8(3) . . ?
C67 Si2 C66 109.6(4) . . ?
C67 Si2 C68 108.0(4) . . ?
C66 Si2 C68 108.5(3) . . ?
C67 Si2 C61 115.2(3) . . ?
C66 Si2 C61 107.3(3) . . ?
C68 Si2 C61 108.2(3) . . ?
C2 C1 P1 108.9(4) . . ?
C2 C1 H1B 109.9 . . ?
P1 C1 H1B 109.9 . . ?
C2 C1 H1A 109.9 . . ?
P1 C1 H1A 109.9 . . ?
H1B C1 H1A 108.3 . . ?
C1 C2 P2 111.5(4) . . ?
C1 C2 H2A 109.3 . . ?
P2 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
P2 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C4 C3 C8 118.2(6) . . ?
C4 C3 P1 120.4(5) . . ?
C8 C3 P1 121.3(5) . . ?
C3 C4 C5 120.7(6) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.6(6) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C7 C6 C5 120.9(6) . . ?
C7 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C6 C7 C8 119.9(7) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 120.7(6) . . ?
C3 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C14 C9 C10 118.7(5) . . ?
C14 C9 P1 119.0(4) . . ?
C10 C9 P1 122.1(4) . . ?
C11 C10 C9 120.0(5) . . ?
C11 C10 H10 120.0 . . ?
C9 C10 H10 120.0 . . ?
C10 C11 C12 120.8(6) . . ?
C10 C11 H11 119.6 . . ?
C12 C11 H11 119.6 . . ?
C13 C12 C11 119.5(5) . . ?
C13 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C12 C13 C14 120.3(5) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.6(5) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C16 C15 C20 120.0(5) . . ?
C16 C15 P2 120.5(4) . . ?
C20 C15 P2 119.4(5) . . ?
C15 C16 C17 120.9(6) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 119.3(6) . . ?
C18 C17 H17 120.3 . . ?
C16 C17 H17 120.3 . . ?
C19 C18 C17 120.0(6) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.5(6) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 119.3(6) . . ?
C19 C20 H20 120.4 . . ?
C15 C20 H20 120.4 . . ?
C26 C21 C22 118.1(6) . . ?
C26 C21 P2 120.3(5) . . ?
C22 C21 P2 121.6(5) . . ?
C23 C22 C21 119.9(6) . . ?
C23 C22 H22 120.1 . . ?
C21 C22 H22 120.1 . . ?
C24 C23 C22 120.9(6) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C25 C24 C23 119.4(6) . . ?
C25 C24 H24 120.3 . . ?
C23 C24 H24 120.3 . . ?
C24 C25 C26 119.8(6) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 122.0(6) . . ?
C21 C26 H26 119.0 . . ?
C25 C26 H26 119.0 . . ?
C28 C27 C31 105.6(5) . . ?
C28 C27 Si1 130.7(4) . . ?
C31 C27 Si1 123.0(4) . . ?
C28 C27 Fe1 68.4(3) . . ?
C31 C27 Fe1 69.5(3) . . ?
Si1 C27 Fe1 134.0(3) . . ?
C27 C28 C29 109.9(5) . . ?
C27 C28 Fe1 72.4(3) . . ?
C29 C28 Fe1 69.9(3) . . ?
C27 C28 H28 125.0 . . ?
C29 C28 H28 125.0 . . ?
Fe1 C28 H28 124.3 . . ?
C30 C29 C28 107.0(6) . . ?
C30 C29 Fe1 71.1(3) . . ?
C28 C29 Fe1 69.9(3) . . ?
C30 C29 H29 126.5 . . ?
C28 C29 H29 126.5 . . ?
Fe1 C29 H29 124.2 . . ?
C29 C30 C31 108.5(5) . . ?
C29 C30 Fe1 69.5(3) . . ?
C31 C30 Fe1 70.9(3) . . ?
C29 C30 H30 125.7 . . ?
C31 C30 H30 125.7 . . ?
Fe1 C30 H30 125.4 . . ?
C30 C31 C27 109.0(5) . . ?
C30 C31 Fe1 69.9(3) . . ?
C27 C31 Fe1 70.8(3) . . ?
C30 C31 H31 125.5 . . ?
C27 C31 H31 125.5 . . ?
Fe1 C31 H31 125.4 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32C C32 H32B 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33C C33 H33B 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
H34B C34 H34A 109.5 . . ?
H34C C34 H34A 109.5 . . ?
C36 C35 P4 109.7(4) . . ?
C36 C35 H35B 109.7 . . ?
P4 C35 H35B 109.7 . . ?
C36 C35 H35A 109.7 . . ?
P4 C35 H35A 109.7 . . ?
H35B C35 H35A 108.2 . . ?
C35 C36 P3 107.3(4) . . ?
C35 C36 H36A 110.3 . . ?
P3 C36 H36A 110.3 . . ?
C35 C36 H36B 110.3 . . ?
P3 C36 H36B 110.3 . . ?
H36A C36 H36B 108.5 . . ?
C38 C37 C42 117.6(6) . . ?
C38 C37 P4 122.9(5) . . ?
C42 C37 P4 119.5(5) . . ?
C37 C38 C39 120.4(6) . . ?
C37 C38 H38 119.8 . . ?
C39 C38 H38 119.8 . . ?
C40 C39 C38 120.6(7) . . ?
C40 C39 H39 119.7 . . ?
C38 C39 H39 119.7 . . ?
C39 C40 C41 119.5(7) . . ?
C39 C40 H40 120.2 . . ?
C41 C40 H40 120.2 . . ?
C42 C41 C40 120.1(6) . . ?
C42 C41 H41 120.0 . . ?
C40 C41 H41 120.0 . . ?
C41 C42 C37 121.8(6) . . ?
C41 C42 H42 119.1 . . ?
C37 C42 H42 119.1 . . ?
C44 C43 C48 119.6(5) . . ?
C44 C43 P4 120.5(4) . . ?
C48 C43 P4 119.9(5) . . ?
C43 C44 C45 120.8(5) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 119.6(6) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 119.9(6) . . ?
C45 C46 H46 120.1 . . ?
C47 C46 H46 120.1 . . ?
C48 C47 C46 120.4(6) . . ?
C48 C47 H47 119.8 . . ?
C46 C47 H47 119.8 . . ?
C47 C48 C43 119.7(6) . . ?
C47 C48 H48 120.2 . . ?
C43 C48 H48 120.2 . . ?
C50 C49 C54 118.4(5) . . ?
C50 C49 P3 122.7(4) . . ?
C54 C49 P3 118.9(5) . . ?
C51 C50 C49 121.0(6) . . ?
C51 C50 H50 119.5 . . ?
C49 C50 H50 119.5 . . ?
C50 C51 C52 119.5(6) . . ?
C50 C51 H51 120.3 . . ?
C52 C51 H51 120.3 . . ?
C53 C52 C51 120.4(6) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C52 C53 C54 119.9(6) . . ?
C52 C53 H53 120.0 . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C49 120.7(6) . . ?
C53 C54 H54 119.7 . . ?
C49 C54 H54 119.7 . . ?
C60 C55 C56 118.0(6) . . ?
C60 C55 P3 124.0(4) . . ?
C56 C55 P3 117.9(5) . . ?
C57 C56 C55 120.8(6) . . ?
C57 C56 H56 119.6 . . ?
C55 C56 H56 119.6 . . ?
C58 C57 C56 121.2(6) . . ?
C58 C57 H57 119.4 . . ?
C56 C57 H57 119.4 . . ?
C57 C58 C59 118.5(6) . . ?
C57 C58 H58 120.7 . . ?
C59 C58 H58 120.7 . . ?
C58 C59 C60 121.3(6) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C59 C60 C55 120.2(6) . . ?
C59 C60 H60 119.9 . . ?
C55 C60 H60 119.9 . . ?
C62 C61 C65 104.7(5) . . ?
C62 C61 Si2 131.6(4) . . ?
C65 C61 Si2 123.1(4) . . ?
C62 C61 Fe2 68.9(3) . . ?
C65 C61 Fe2 68.5(3) . . ?
Si2 C61 Fe2 132.8(3) . . ?
C61 C62 C63 110.5(5) . . ?
C61 C62 Fe2 71.9(3) . . ?
C63 C62 Fe2 70.1(3) . . ?
C61 C62 H62 124.7 . . ?
C63 C62 H62 124.7 . . ?
Fe2 C62 H62 124.9 . . ?
C64 C63 C62 106.4(5) . . ?
C64 C63 Fe2 69.8(3) . . ?
C62 C63 Fe2 70.0(3) . . ?
C64 C63 H63 126.8 . . ?
C62 C63 H63 126.8 . . ?
Fe2 C63 H63 125.0 . . ?
C65 C64 C63 108.3(5) . . ?
C65 C64 Fe2 70.6(3) . . ?
C63 C64 Fe2 70.3(3) . . ?
C65 C64 H64 125.8 . . ?
C63 C64 H64 125.8 . . ?
Fe2 C64 H64 124.9 . . ?
C64 C65 C61 110.0(5) . . ?
C64 C65 Fe2 70.3(3) . . ?
C61 C65 Fe2 71.5(3) . . ?
C64 C65 H65 125.0 . . ?
C61 C65 H65 125.0 . . ?
Fe2 C65 H65 124.8 . . ?
Si2 C66 H66A 109.5 . . ?
Si2 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
Si2 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66C C66 H66B 109.5 . . ?
Si2 C67 H67A 109.5 . . ?
Si2 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
Si2 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67C C67 H67B 109.5 . . ?
Si2 C68 H68B 109.5 . . ?
Si2 C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si2 C68 H68A 109.5 . . ?
H68B C68 H68A 109.5 . . ?
H68C C68 H68A 109.5 . . ?

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
C28 Fe1 P1 C9 -71.8(3) . . . . ?
C29 Fe1 P1 C9 -111.1(3) . . . . ?
C30 Fe1 P1 C9 -127.8(4) . . . . ?
C31 Fe1 P1 C9 -29.4(5) . . . . ?
C27 Fe1 P1 C9 -35.9(3) . . . . ?
P2 Fe1 P1 C9 149.3(2) . . . . ?
Cl1 Fe1 P1 C9 58.7(2) . . . . ?
C28 Fe1 P1 C3 51.7(3) . . . . ?
C29 Fe1 P1 C3 12.4(3) . . . . ?
C30 Fe1 P1 C3 -4.2(4) . . . . ?
C31 Fe1 P1 C3 94.1(5) . . . . ?
C27 Fe1 P1 C3 87.7(3) . . . . ?
P2 Fe1 P1 C3 -87.2(2) . . . . ?
Cl1 Fe1 P1 C3 -177.7(2) . . . . ?
C28 Fe1 P1 C1 170.5(3) . . . . ?
C29 Fe1 P1 C1 131.2(3) . . . . ?
C30 Fe1 P1 C1 114.5(4) . . . . ?
C31 Fe1 P1 C1 -147.1(5) . . . . ?
C27 Fe1 P1 C1 -153.6(3) . . . . ?
P2 Fe1 P1 C1 31.6(2) . . . . ?
Cl1 Fe1 P1 C1 -59.0(2) . . . . ?
C28 Fe1 P2 C21 4.2(4) . . . . ?
C29 Fe1 P2 C21 -10.6(3) . . . . ?
C30 Fe1 P2 C21 -49.0(3) . . . . ?
C31 Fe1 P2 C21 -79.2(3) . . . . ?
C27 Fe1 P2 C21 -67.4(5) . . . . ?
P1 Fe1 P2 C21 101.4(2) . . . . ?
Cl1 Fe1 P2 C21 -172.5(2) . . . . ?
C28 Fe1 P2 C15 125.5(3) . . . . ?
C29 Fe1 P2 C15 110.7(3) . . . . ?
C30 Fe1 P2 C15 72.3(3) . . . . ?
C31 Fe1 P2 C15 42.1(3) . . . . ?
C27 Fe1 P2 C15 53.9(5) . . . . ?
P1 Fe1 P2 C15 -137.3(2) . . . . ?
Cl1 Fe1 P2 C15 -51.2(2) . . . . ?
C28 Fe1 P2 C2 -113.3(3) . . . . ?
C29 Fe1 P2 C2 -128.1(3) . . . . ?
C30 Fe1 P2 C2 -166.4(3) . . . . ?
C31 Fe1 P2 C2 163.3(3) . . . . ?
C27 Fe1 P2 C2 175.1(5) . . . . ?
P1 Fe1 P2 C2 -16.1(2) . . . . ?
Cl1 Fe1 P2 C2 70.0(2) . . . . ?
C64 Fe2 P3 C55 -130.8(4) . . . . ?
C65 Fe2 P3 C55 -30.0(6) . . . . ?
C62 Fe2 P3 C55 -73.3(3) . . . . ?
C63 Fe2 P3 C55 -112.6(3) . . . . ?
C61 Fe2 P3 C55 -36.9(3) . . . . ?
P4 Fe2 P3 C55 146.8(2) . . . . ?
Cl2 Fe2 P3 C55 55.1(2) . . . . ?
C64 Fe2 P3 C49 -5.3(4) . . . . ?
C65 Fe2 P3 C49 95.5(5) . . . . ?
C62 Fe2 P3 C49 52.3(3) . . . . ?
C63 Fe2 P3 C49 12.9(3) . . . . ?
C61 Fe2 P3 C49 88.6(3) . . . . ?
P4 Fe2 P3 C49 -87.7(2) . . . . ?
Cl2 Fe2 P3 C49 -179.3(2) . . . . ?
C64 Fe2 P3 C36 110.3(4) . . . . ?
C65 Fe2 P3 C36 -148.9(5) . . . . ?
C62 Fe2 P3 C36 167.9(3) . . . . ?
C63 Fe2 P3 C36 128.5(3) . . . . ?
C61 Fe2 P3 C36 -155.8(3) . . . . ?
P4 Fe2 P3 C36 27.9(2) . . . . ?
Cl2 Fe2 P3 C36 -63.7(2) . . . . ?
C64 Fe2 P4 C37 -40.9(3) . . . . ?
C65 Fe2 P4 C37 -71.5(3) . . . . ?
C62 Fe2 P4 C37 10.4(4) . . . . ?
C63 Fe2 P4 C37 -2.4(3) . . . . ?
C61 Fe2 P4 C37 -62.5(5) . . . . ?
P3 Fe2 P4 C37 109.8(2) . . . . ?
Cl2 Fe2 P4 C37 -166.2(2) . . . . ?
C64 Fe2 P4 C43 81.7(3) . . . . ?
C65 Fe2 P4 C43 51.0(3) . . . . ?
C62 Fe2 P4 C43 132.9(3) . . . . ?
C63 Fe2 P4 C43 120.1(3) . . . . ?
C61 Fe2 P4 C43 60.1(5) . . . . ?
P3 Fe2 P4 C43 -127.7(2) . . . . ?
Cl2 Fe2 P4 C43 -43.7(2) . . . . ?
C64 Fe2 P4 C35 -157.3(3) . . . . ?
C65 Fe2 P4 C35 172.0(3) . . . . ?
C62 Fe2 P4 C35 -106.1(3) . . . . ?
C63 Fe2 P4 C35 -118.9(3) . . . . ?
C61 Fe2 P4 C35 -179.0(4) . . . . ?
P3 Fe2 P4 C35 -6.7(2) . . . . ?
Cl2 Fe2 P4 C35 77.3(2) . . . . ?
C9 P1 C1 C2 -172.0(4) . . . . ?
C3 P1 C1 C2 86.4(5) . . . . ?
Fe1 P1 C1 C2 -44.2(4) . . . . ?
P1 C1 C2 P2 31.4(5) . . . . ?
C21 P2 C2 C1 -133.2(4) . . . . ?
C15 P2 C2 C1 121.8(4) . . . . ?
Fe1 P2 C2 C1 -6.9(5) . . . . ?
C9 P1 C3 C4 -51.1(5) . . . . ?
C1 P1 C3 C4 55.1(5) . . . . ?
Fe1 P1 C3 C4 175.8(4) . . . . ?
C9 P1 C3 C8 124.9(5) . . . . ?
C1 P1 C3 C8 -129.0(5) . . . . ?
Fe1 P1 C3 C8 -8.3(5) . . . . ?
C8 C3 C4 C5 0.8(8) . . . . ?
P1 C3 C4 C5 176.8(4) . . . . ?
C3 C4 C5 C6 -0.8(9) . . . . ?
C4 C5 C6 C7 1.3(9) . . . . ?
C5 C6 C7 C8 -1.7(10) . . . . ?
C4 C3 C8 C7 -1.2(9) . . . . ?
P1 C3 C8 C7 -177.2(5) . . . . ?
C6 C7 C8 C3 1.7(10) . . . . ?
C3 P1 C9 C14 -38.9(5) . . . . ?
C1 P1 C9 C14 -144.7(5) . . . . ?
Fe1 P1 C9 C14 95.9(5) . . . . ?
C3 P1 C9 C10 145.9(5) . . . . ?
C1 P1 C9 C10 40.1(5) . . . . ?
Fe1 P1 C9 C10 -79.4(5) . . . . ?
C14 C9 C10 C11 1.6(9) . . . . ?
P1 C9 C10 C11 176.8(5) . . . . ?
C9 C10 C11 C12 -1.2(9) . . . . ?
C10 C11 C12 C13 0.7(9) . . . . ?
C11 C12 C13 C14 -0.5(9) . . . . ?
C12 C13 C14 C9 0.9(9) . . . . ?
C10 C9 C14 C13 -1.4(9) . . . . ?
P1 C9 C14 C13 -176.8(5) . . . . ?
C21 P2 C15 C16 119.6(5) . . . . ?
C2 P2 C15 C16 -134.3(5) . . . . ?
Fe1 P2 C15 C16 -9.8(5) . . . . ?
C21 P2 C15 C20 -58.0(5) . . . . ?
C2 P2 C15 C20 48.1(5) . . . . ?
Fe1 P2 C15 C20 172.5(4) . . . . ?
C20 C15 C16 C17 0.7(9) . . . . ?
P2 C15 C16 C17 -176.9(4) . . . . ?
C15 C16 C17 C18 0.1(9) . . . . ?
C16 C17 C18 C19 -1.0(9) . . . . ?
C17 C18 C19 C20 1.2(9) . . . . ?
C18 C19 C20 C15 -0.4(9) . . . . ?
C16 C15 C20 C19 -0.6(9) . . . . ?
P2 C15 C20 C19 177.1(5) . . . . ?
C15 P2 C21 C26 154.0(5) . . . . ?
C2 P2 C21 C26 45.9(5) . . . . ?
Fe1 P2 C21 C26 -76.3(5) . . . . ?
C15 P2 C21 C22 -27.9(5) . . . . ?
C2 P2 C21 C22 -135.9(5) . . . . ?
Fe1 P2 C21 C22 101.9(4) . . . . ?
C26 C21 C22 C23 -1.3(8) . . . . ?
P2 C21 C22 C23 -179.5(4) . . . . ?
C21 C22 C23 C24 0.4(9) . . . . ?
C22 C23 C24 C25 0.5(9) . . . . ?
C23 C24 C25 C26 -0.5(9) . . . . ?
C22 C21 C26 C25 1.3(8) . . . . ?
P2 C21 C26 C25 179.6(5) . . . . ?
C24 C25 C26 C21 -0.4(9) . . . . ?
C33 Si1 C27 C28 51.2(6) . . . . ?
C34 Si1 C27 C28 174.0(5) . . . . ?
C32 Si1 C27 C28 -68.0(6) . . . . ?
C33 Si1 C27 C31 -140.4(5) . . . . ?
C34 Si1 C27 C31 -17.6(5) . . . . ?
C32 Si1 C27 C31 100.5(5) . . . . ?
C33 Si1 C27 Fe1 -47.8(5) . . . . ?
C34 Si1 C27 Fe1 75.0(5) . . . . ?
C32 Si1 C27 Fe1 -166.9(4) . . . . ?
C29 Fe1 C27 C28 37.5(3) . . . . ?
C30 Fe1 C27 C28 80.4(4) . . . . ?
C31 Fe1 C27 C28 117.1(5) . . . . ?
P2 Fe1 C27 C28 100.6(5) . . . . ?
P1 Fe1 C27 C28 -66.7(3) . . . . ?
Cl1 Fe1 C27 C28 -155.5(3) . . . . ?
C28 Fe1 C27 C31 -117.1(5) . . . . ?
C29 Fe1 C27 C31 -79.7(4) . . . . ?
C30 Fe1 C27 C31 -36.7(4) . . . . ?
P2 Fe1 C27 C31 -16.5(6) . . . . ?
P1 Fe1 C27 C31 176.2(3) . . . . ?
Cl1 Fe1 C27 C31 87.4(3) . . . . ?
C28 Fe1 C27 Si1 126.4(6) . . . . ?
C29 Fe1 C27 Si1 163.8(5) . . . . ?
C30 Fe1 C27 Si1 -153.2(5) . . . . ?
C31 Fe1 C27 Si1 -116.5(6) . . . . ?
P2 Fe1 C27 Si1 -133.0(3) . . . . ?
P1 Fe1 C27 Si1 59.7(4) . . . . ?
Cl1 Fe1 C27 Si1 -29.1(4) . . . . ?
C31 C27 C28 C29 -0.1(6) . . . . ?
Si1 C27 C28 C29 169.8(4) . . . . ?
Fe1 C27 C28 C29 -60.0(4) . . . . ?
C31 C27 C28 Fe1 59.9(4) . . . . ?
Si1 C27 C28 Fe1 -130.1(5) . . . . ?
C29 Fe1 C28 C27 -119.8(5) . . . . ?
C30 Fe1 C28 C27 -81.7(4) . . . . ?
C31 Fe1 C28 C27 -38.6(3) . . . . ?
P2 Fe1 C28 C27 -142.7(3) . . . . ?
P1 Fe1 C28 C27 125.2(3) . . . . ?
Cl1 Fe1 C28 C27 33.0(4) . . . . ?
C30 Fe1 C28 C29 38.2(4) . . . . ?
C31 Fe1 C28 C29 81.2(4) . . . . ?
C27 Fe1 C28 C29 119.8(5) . . . . ?
P2 Fe1 C28 C29 -22.8(5) . . . . ?
P1 Fe1 C28 C29 -115.0(3) . . . . ?
Cl1 Fe1 C28 C29 152.8(3) . . . . ?
C27 C28 C29 C30 -0.2(6) . . . . ?
Fe1 C28 C29 C30 -61.8(4) . . . . ?
C27 C28 C29 Fe1 61.6(4) . . . . ?
C28 Fe1 C29 C30 117.0(5) . . . . ?
C31 Fe1 C29 C30 37.1(3) . . . . ?
C27 Fe1 C29 C30 80.5(4) . . . . ?
P2 Fe1 C29 C30 -78.0(3) . . . . ?
P1 Fe1 C29 C30 -167.0(3) . . . . ?
Cl1 Fe1 C29 C30 42.2(6) . . . . ?
C30 Fe1 C29 C28 -117.0(5) . . . . ?
C31 Fe1 C29 C28 -79.9(4) . . . . ?
C27 Fe1 C29 C28 -36.5(3) . . . . ?
P2 Fe1 C29 C28 165.0(3) . . . . ?
P1 Fe1 C29 C28 76.0(4) . . . . ?
Cl1 Fe1 C29 C28 -74.8(6) . . . . ?
C28 C29 C30 C31 0.5(6) . . . . ?
Fe1 C29 C30 C31 -60.5(4) . . . . ?
C28 C29 C30 Fe1 61.0(4) . . . . ?
C28 Fe1 C30 C29 -39.0(3) . . . . ?
C31 Fe1 C30 C29 -119.2(5) . . . . ?
C27 Fe1 C30 C29 -82.0(4) . . . . ?
P2 Fe1 C30 C29 106.1(3) . . . . ?
P1 Fe1 C30 C29 24.6(5) . . . . ?
Cl1 Fe1 C30 C29 -163.2(3) . . . . ?
C28 Fe1 C30 C31 80.2(4) . . . . ?
C29 Fe1 C30 C31 119.2(5) . . . . ?
C27 Fe1 C30 C31 37.2(3) . . . . ?
P2 Fe1 C30 C31 -134.8(3) . . . . ?
P1 Fe1 C30 C31 143.8(3) . . . . ?
Cl1 Fe1 C30 C31 -44.0(4) . . . . ?
C29 C30 C31 C27 -0.6(6) . . . . ?
Fe1 C30 C31 C27 -60.2(4) . . . . ?
C29 C30 C31 Fe1 59.6(4) . . . . ?
C28 C27 C31 C30 0.5(6) . . . . ?
Si1 C27 C31 C30 -170.5(4) . . . . ?
Fe1 C27 C31 C30 59.7(4) . . . . ?
C28 C27 C31 Fe1 -59.2(4) . . . . ?
Si1 C27 C31 Fe1 129.8(4) . . . . ?
C28 Fe1 C31 C30 -81.5(4) . . . . ?
C29 Fe1 C31 C30 -37.3(3) . . . . ?
C27 Fe1 C31 C30 -119.7(5) . . . . ?
P2 Fe1 C31 C30 52.9(4) . . . . ?
P1 Fe1 C31 C30 -128.6(4) . . . . ?
Cl1 Fe1 C31 C30 144.6(3) . . . . ?
C28 Fe1 C31 C27 38.1(3) . . . . ?
C29 Fe1 C31 C27 82.4(4) . . . . ?
C30 Fe1 C31 C27 119.7(5) . . . . ?
P2 Fe1 C31 C27 172.6(3) . . . . ?
P1 Fe1 C31 C27 -8.9(7) . . . . ?
Cl1 Fe1 C31 C27 -95.7(3) . . . . ?
C37 P4 C35 C36 -147.8(4) . . . . ?
C43 P4 C35 C36 106.6(4) . . . . ?
Fe2 P4 C35 C36 -21.2(4) . . . . ?
P4 C35 C36 P3 42.9(5) . . . . ?
C55 P3 C36 C35 -178.5(4) . . . . ?
C49 P3 C36 C35 80.9(4) . . . . ?
Fe2 P3 C36 C35 -48.2(4) . . . . ?
C43 P4 C37 C38 -17.5(5) . . . . ?
C35 P4 C37 C38 -126.3(5) . . . . ?
Fe2 P4 C37 C38 112.7(5) . . . . ?
C43 P4 C37 C42 163.3(5) . . . . ?
C35 P4 C37 C42 54.6(5) . . . . ?
Fe2 P4 C37 C42 -66.4(5) . . . . ?
C42 C37 C38 C39 -1.4(8) . . . . ?
P4 C37 C38 C39 179.4(5) . . . . ?
C37 C38 C39 C40 0.2(9) . . . . ?
C38 C39 C40 C41 0.8(10) . . . . ?
C39 C40 C41 C42 -0.6(10) . . . . ?
C40 C41 C42 C37 -0.7(9) . . . . ?
C38 C37 C42 C41 1.7(9) . . . . ?
P4 C37 C42 C41 -179.1(5) . . . . ?
C37 P4 C43 C44 114.6(5) . . . . ?
C35 P4 C43 C44 -139.7(5) . . . . ?
Fe2 P4 C43 C44 -16.2(6) . . . . ?
C37 P4 C43 C48 -62.7(5) . . . . ?
C35 P4 C43 C48 43.1(6) . . . . ?
Fe2 P4 C43 C48 166.5(4) . . . . ?
C48 C43 C44 C45 -1.6(9) . . . . ?
P4 C43 C44 C45 -178.9(5) . . . . ?
C43 C44 C45 C46 0.0(10) . . . . ?
C44 C45 C46 C47 1.6(10) . . . . ?
C45 C46 C47 C48 -1.7(10) . . . . ?
C46 C47 C48 C43 0.1(10) . . . . ?
C44 C43 C48 C47 1.5(9) . . . . ?
P4 C43 C48 C47 178.8(5) . . . . ?
C55 P3 C49 C50 132.2(5) . . . . ?
C36 P3 C49 C50 -122.0(5) . . . . ?
Fe2 P3 C49 C50 -3.8(6) . . . . ?
C55 P3 C49 C54 -47.3(5) . . . . ?
C36 P3 C49 C54 58.5(5) . . . . ?
Fe2 P3 C49 C54 176.7(3) . . . . ?
C54 C49 C50 C51 -2.5(8) . . . . ?
P3 C49 C50 C51 178.0(4) . . . . ?
C49 C50 C51 C52 1.6(9) . . . . ?
C50 C51 C52 C53 0.3(9) . . . . ?
C51 C52 C53 C54 -1.3(8) . . . . ?
C52 C53 C54 C49 0.4(8) . . . . ?
C50 C49 C54 C53 1.5(8) . . . . ?
P3 C49 C54 C53 -179.0(4) . . . . ?
C49 P3 C55 C60 124.4(5) . . . . ?
C36 P3 C55 C60 20.9(6) . . . . ?
Fe2 P3 C55 C60 -99.4(5) . . . . ?
C49 P3 C55 C56 -52.1(5) . . . . ?
C36 P3 C55 C56 -155.6(5) . . . . ?
Fe2 P3 C55 C56 84.1(5) . . . . ?
C60 C55 C56 C57 -1.5(9) . . . . ?
P3 C55 C56 C57 175.2(5) . . . . ?
C55 C56 C57 C58 0.5(10) . . . . ?
C56 C57 C58 C59 0.3(10) . . . . ?
C57 C58 C59 C60 -0.1(10) . . . . ?
C58 C59 C60 C55 -1.0(10) . . . . ?
C56 C55 C60 C59 1.7(9) . . . . ?
P3 C55 C60 C59 -174.8(5) . . . . ?
C67 Si2 C61 C62 68.4(7) . . . . ?
C66 Si2 C61 C62 -169.4(6) . . . . ?
C68 Si2 C61 C62 -52.5(6) . . . . ?
C67 Si2 C61 C65 -121.5(5) . . . . ?
C66 Si2 C61 C65 0.8(6) . . . . ?
C68 Si2 C61 C65 117.6(5) . . . . ?
C67 Si2 C61 Fe2 -31.1(6) . . . . ?
C66 Si2 C61 Fe2 91.2(5) . . . . ?
C68 Si2 C61 Fe2 -152.0(4) . . . . ?
C64 Fe2 C61 C62 80.2(4) . . . . ?
C65 Fe2 C61 C62 116.5(5) . . . . ?
C63 Fe2 C61 C62 36.7(4) . . . . ?
P3 Fe2 C61 C62 -67.4(4) . . . . ?
P4 Fe2 C61 C62 103.8(5) . . . . ?
Cl2 Fe2 C61 C62 -153.3(3) . . . . ?
C64 Fe2 C61 C65 -36.3(4) . . . . ?
C62 Fe2 C61 C65 -116.5(5) . . . . ?
C63 Fe2 C61 C65 -79.7(4) . . . . ?
P3 Fe2 C61 C65 176.1(3) . . . . ?
P4 Fe2 C61 C65 -12.7(6) . . . . ?
Cl2 Fe2 C61 C65 90.3(3) . . . . ?
C64 Fe2 C61 Si2 -152.1(5) . . . . ?
C65 Fe2 C61 Si2 -115.8(6) . . . . ?
C62 Fe2 C61 Si2 127.7(6) . . . . ?
C63 Fe2 C61 Si2 164.5(5) . . . . ?
P3 Fe2 C61 Si2 60.3(4) . . . . ?
P4 Fe2 C61 Si2 -128.5(4) . . . . ?
Cl2 Fe2 C61 Si2 -25.5(4) . . . . ?
C65 C61 C62 C63 -0.2(6) . . . . ?
Si2 C61 C62 C63 171.3(4) . . . . ?
Fe2 C61 C62 C63 -59.6(4) . . . . ?
C65 C61 C62 Fe2 59.4(4) . . . . ?
Si2 C61 C62 Fe2 -129.1(5) . . . . ?
C64 Fe2 C62 C61 -82.2(4) . . . . ?
C65 Fe2 C62 C61 -39.2(3) . . . . ?
C63 Fe2 C62 C61 -120.8(5) . . . . ?
P3 Fe2 C62 C61 124.9(3) . . . . ?
P4 Fe2 C62 C61 -140.5(3) . . . . ?
Cl2 Fe2 C62 C61 35.1(4) . . . . ?
C64 Fe2 C62 C63 38.6(3) . . . . ?
C65 Fe2 C62 C63 81.6(4) . . . . ?
C61 Fe2 C62 C63 120.8(5) . . . . ?
P3 Fe2 C62 C63 -114.3(3) . . . . ?
P4 Fe2 C62 C63 -19.8(5) . . . . ?
Cl2 Fe2 C62 C63 155.9(3) . . . . ?
C61 C62 C63 C64 0.0(6) . . . . ?
Fe2 C62 C63 C64 -60.7(4) . . . . ?
C61 C62 C63 Fe2 60.7(4) . . . . ?
C65 Fe2 C63 C64 37.2(3) . . . . ?
C62 Fe2 C63 C64 117.0(5) . . . . ?
C61 Fe2 C63 C64 80.8(4) . . . . ?
P3 Fe2 C63 C64 -166.1(3) . . . . ?
P4 Fe2 C63 C64 -75.9(3) . . . . ?
Cl2 Fe2 C63 C64 51.1(7) . . . . ?
C64 Fe2 C63 C62 -117.0(5) . . . . ?
C65 Fe2 C63 C62 -79.8(4) . . . . ?
C61 Fe2 C63 C62 -36.1(3) . . . . ?
P3 Fe2 C63 C62 77.0(3) . . . . ?
P4 Fe2 C63 C62 167.2(3) . . . . ?
Cl2 Fe2 C63 C62 -65.9(7) . . . . ?
C62 C63 C64 C65 0.2(6) . . . . ?
Fe2 C63 C64 C65 -60.6(4) . . . . ?
C62 C63 C64 Fe2 60.8(4) . . . . ?
C62 Fe2 C64 C65 80.0(4) . . . . ?
C63 Fe2 C64 C65 118.7(5) . . . . ?
C61 Fe2 C64 C65 37.1(3) . . . . ?
P3 Fe2 C64 C65 145.5(3) . . . . ?
P4 Fe2 C64 C65 -133.2(3) . . . . ?
Cl2 Fe2 C64 C65 -41.8(4) . . . . ?
C65 Fe2 C64 C63 -118.7(5) . . . . ?
C62 Fe2 C64 C63 -38.7(3) . . . . ?
C61 Fe2 C64 C63 -81.6(4) . . . . ?
P3 Fe2 C64 C63 26.7(5) . . . . ?
P4 Fe2 C64 C63 108.1(3) . . . . ?
Cl2 Fe2 C64 C63 -160.5(3) . . . . ?
C63 C64 C65 C61 -0.3(6) . . . . ?
Fe2 C64 C65 C61 -60.7(4) . . . . ?
C63 C64 C65 Fe2 60.4(4) . . . . ?
C62 C61 C65 C64 0.3(6) . . . . ?
Si2 C61 C65 C64 -172.1(4) . . . . ?
Fe2 C61 C65 C64 60.0(4) . . . . ?
C62 C61 C65 Fe2 -59.7(4) . . . . ?
Si2 C61 C65 Fe2 127.9(4) . . . . ?
C62 Fe2 C65 C64 -81.8(4) . . . . ?
C63 Fe2 C65 C64 -37.8(4) . . . . ?
C61 Fe2 C65 C64 -120.2(5) . . . . ?
P3 Fe2 C65 C64 -129.7(5) . . . . ?
P4 Fe2 C65 C64 53.9(4) . . . . ?
Cl2 Fe2 C65 C64 147.0(3) . . . . ?
C64 Fe2 C65 C61 120.2(5) . . . . ?
C62 Fe2 C65 C61 38.5(3) . . . . ?
C63 Fe2 C65 C61 82.4(4) . . . . ?
P3 Fe2 C65 C61 -9.4(7) . . . . ?
P4 Fe2 C65 C61 174.1(3) . . . . ?
Cl2 Fe2 C65 C61 -92.8(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.958
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.861
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.120
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4Cl
_database_code_depnum_ccdc_archive 'CCDC 1049718'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;


_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H45 Cl Fe P2 Si2'
_chemical_formula_sum            'C37 H45 Cl Fe P2 Si2'
_chemical_formula_weight         699.15

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'
Si Si 0.0817 0.0704 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n  '
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   13.064(5)
_cell_length_b                   11.869(5)
_cell_length_c                   22.546(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.632(9)
_cell_angle_gamma                90.00
_cell_volume                     3494(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    4409
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.37

_exptl_crystal_description       PLATE
_exptl_crystal_colour            RED
_exptl_crystal_size_min          0.03
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_max          0.26
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    0.694
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.324
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS 2007/2'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17377
_diffrn_reflns_av_R_equivalents  0.0932
_diffrn_reflns_av_sigmaI/netI    0.1085
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6136
_reflns_number_gt                4275
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer(Allen et al., 2004); PLATON (Spek, 2009)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+40.9806P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6136
_refine_ls_number_parameters     394
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.1313
_refine_ls_R_factor_gt           0.0959
_refine_ls_wR_factor_ref         0.2131
_refine_ls_wR_factor_gt          0.1980
_refine_ls_goodness_of_fit_ref   1.125
_refine_ls_restrained_S_all      1.124
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.01387(8) 0.18099(9) 0.25172(5) 0.0164(3) Uani 1 1 d . . .
Cl1 Cl 0.15423(14) 0.07711(15) 0.28139(9) 0.0212(4) Uani 1 1 d . . .
C1 C 0.2046(6) 0.3488(6) 0.2868(4) 0.0192(17) Uani 1 1 d . . .
H1A H 0.2175 0.4309 0.2888 0.023 Uiso 1 1 calc R . .
H1B H 0.2513 0.3116 0.3161 0.023 Uiso 1 1 calc R . .
C2 C 0.2280(6) 0.3063(6) 0.2245(4) 0.0197(17) Uani 1 1 d . . .
H2A H 0.2766 0.2425 0.2275 0.024 Uiso 1 1 calc R . .
H2B H 0.2605 0.3673 0.2017 0.024 Uiso 1 1 calc R . .
P1 P 0.07150(15) 0.32068(17) 0.30619(10) 0.0181(4) Uani 1 1 d . . .
C3 C 0.0814(5) 0.3068(6) 0.3865(4) 0.0184(17) Uani 1 1 d . . .
C4 C 0.0187(6) 0.3662(6) 0.4236(4) 0.0222(18) Uani 1 1 d . . .
H4 H -0.0309 0.4166 0.4071 0.027 Uiso 1 1 calc R . .
C5 C 0.0274(6) 0.3534(7) 0.4840(4) 0.026(2) Uani 1 1 d . . .
H5 H -0.0169 0.3944 0.5088 0.031 Uiso 1 1 calc R . .
C6 C 0.0990(6) 0.2821(6) 0.5091(4) 0.027(2) Uani 1 1 d . . .
H6 H 0.1051 0.2737 0.5510 0.032 Uiso 1 1 calc R . .
C7 C 0.1618(6) 0.2230(7) 0.4723(4) 0.027(2) Uani 1 1 d . . .
H7 H 0.2124 0.1739 0.4889 0.032 Uiso 1 1 calc R . .
C8 C 0.1523(6) 0.2340(6) 0.4121(4) 0.0224(18) Uani 1 1 d . . .
H8 H 0.1952 0.1908 0.3874 0.027 Uiso 1 1 calc R . .
C9 C 0.0130(6) 0.4589(6) 0.2969(4) 0.0192(17) Uani 1 1 d . . .
C10 C -0.0694(6) 0.4744(6) 0.2578(4) 0.0187(17) Uani 1 1 d U . .
H10 H -0.0986 0.4112 0.2378 0.022 Uiso 1 1 calc R . .
C11 C -0.1100(6) 0.5803(6) 0.2474(4) 0.0234(19) Uani 1 1 d . . .
H11 H -0.1672 0.5895 0.2209 0.028 Uiso 1 1 calc R . .
C12 C -0.0676(6) 0.6709(7) 0.2753(4) 0.029(2) Uani 1 1 d . . .
H12 H -0.0952 0.7439 0.2681 0.034 Uiso 1 1 calc R . .
C13 C 0.0152(7) 0.6578(7) 0.3139(4) 0.028(2) Uani 1 1 d . . .
H13 H 0.0444 0.7217 0.3333 0.034 Uiso 1 1 calc R . .
C14 C 0.0553(6) 0.5534(6) 0.3243(4) 0.0238(19) Uani 1 1 d . . .
H14 H 0.1129 0.5453 0.3506 0.029 Uiso 1 1 calc R . .
P2 P 0.11062(15) 0.26094(16) 0.18583(10) 0.0179(5) Uani 1 1 d . . .
C15 C 0.1644(5) 0.1784(7) 0.1269(3) 0.0183(16) Uani 1 1 d . . .
C16 C 0.1592(6) 0.0632(6) 0.1292(4) 0.0194(17) Uani 1 1 d . . .
H16 H 0.1242 0.0279 0.1605 0.023 Uiso 1 1 calc R . .
C17 C 0.2044(6) -0.0023(6) 0.0864(4) 0.0207(18) Uani 1 1 d . . .
H17 H 0.1994 -0.0821 0.0880 0.025 Uiso 1 1 calc R . .
C18 C 0.2561(6) 0.0484(7) 0.0419(4) 0.0235(19) Uani 1 1 d . . .
H18 H 0.2882 0.0036 0.0129 0.028 Uiso 1 1 calc R . .
C19 C 0.2620(6) 0.1638(7) 0.0388(4) 0.029(2) Uani 1 1 d . . .
H19 H 0.2975 0.1988 0.0076 0.035 Uiso 1 1 calc R . .
C20 C 0.2159(6) 0.2289(7) 0.0815(4) 0.0245(19) Uani 1 1 d . . .
H20 H 0.2198 0.3088 0.0795 0.029 Uiso 1 1 calc R . .
C21 C 0.0663(6) 0.3850(6) 0.1460(4) 0.0182(17) Uani 1 1 d . . .
C22 C -0.0136(6) 0.3754(6) 0.1040(4) 0.0212(18) Uani 1 1 d . . .
H22 H -0.0441 0.3038 0.0968 0.025 Uiso 1 1 calc R . .
C23 C -0.0489(7) 0.4675(7) 0.0729(4) 0.030(2) Uani 1 1 d . . .
H23 H -0.1024 0.4590 0.0438 0.037 Uiso 1 1 calc R . .
C24 C -0.0075(7) 0.5715(7) 0.0836(4) 0.032(2) Uani 1 1 d . . .
H24 H -0.0319 0.6352 0.0619 0.038 Uiso 1 1 calc R . .
C25 C 0.0688(7) 0.5836(7) 0.1254(4) 0.029(2) Uani 1 1 d . . .
H25 H 0.0967 0.6562 0.1333 0.035 Uiso 1 1 calc R . .
C26 C 0.1061(6) 0.4923(6) 0.1562(4) 0.0241(19) Uani 1 1 d . . .
H26 H 0.1598 0.5023 0.1850 0.029 Uiso 1 1 calc R . .
C27 C -0.0981(6) 0.0952(6) 0.3001(4) 0.0191(18) Uani 1 1 d . . .
C28 C -0.0708(6) 0.0319(6) 0.2494(4) 0.0187(17) Uani 1 1 d . . .
H28 H -0.0412 -0.0412 0.2514 0.022 Uiso 1 1 calc R . .
C29 C -0.0925(6) 0.0893(6) 0.1959(4) 0.0206(18) Uani 1 1 d . . .
C30 C -0.1307(6) 0.1965(6) 0.2147(4) 0.0199(18) Uani 1 1 d . . .
H30 H -0.1508 0.2566 0.1891 0.024 Uiso 1 1 calc R . .
C31 C -0.1337(5) 0.1989(6) 0.2757(4) 0.0168(17) Uani 1 1 d U . .
H31 H -0.1563 0.2612 0.2984 0.020 Uiso 1 1 calc R . .
Si1 Si -0.10770(18) 0.03176(18) 0.37445(11) 0.0225(5) Uani 1 1 d . . .
C32 C -0.2020(6) -0.0845(6) 0.3650(4) 0.0254(19) Uani 1 1 d . . .
H32A H -0.2665 -0.0545 0.3483 0.038 Uiso 1 1 calc R . .
H32B H -0.2143 -0.1190 0.4036 0.038 Uiso 1 1 calc R . .
H32C H -0.1750 -0.1414 0.3381 0.038 Uiso 1 1 calc R . .
C33 C -0.1604(8) 0.1338(8) 0.4255(4) 0.038(2) Uani 1 1 d . . .
H33A H -0.1123 0.1966 0.4310 0.058 Uiso 1 1 calc R . .
H33B H -0.1717 0.0975 0.4638 0.058 Uiso 1 1 calc R . .
H33C H -0.2257 0.1624 0.4091 0.058 Uiso 1 1 calc R . .
C34 C 0.0137(7) -0.0297(8) 0.4037(4) 0.036(2) Uani 1 1 d . . .
H34A H 0.0438 -0.0771 0.3732 0.054 Uiso 1 1 calc R . .
H34B H 0.0001 -0.0755 0.4388 0.054 Uiso 1 1 calc R . .
H34C H 0.0614 0.0310 0.4147 0.054 Uiso 1 1 calc R . .
Si2 Si -0.11338(17) 0.01443(18) 0.12436(11) 0.0214(5) Uani 1 1 d . . .
C35 C -0.0468(7) -0.1234(7) 0.1269(4) 0.031(2) Uani 1 1 d . . .
H35A H 0.0255 -0.1119 0.1381 0.047 Uiso 1 1 calc R . .
H35B H -0.0519 -0.1590 0.0877 0.047 Uiso 1 1 calc R . .
H35C H -0.0788 -0.1722 0.1561 0.047 Uiso 1 1 calc R . .
C36 C -0.0804(6) 0.0923(7) 0.0567(4) 0.0245(19) Uani 1 1 d . . .
H36A H -0.1248 0.1585 0.0524 0.037 Uiso 1 1 calc R . .
H36B H -0.0902 0.0433 0.0221 0.037 Uiso 1 1 calc R . .
H36C H -0.0088 0.1165 0.0598 0.037 Uiso 1 1 calc R . .
C37 C -0.2530(6) -0.0151(8) 0.1209(4) 0.031(2) Uani 1 1 d . . .
H37A H -0.2737 -0.0478 0.1586 0.047 Uiso 1 1 calc R . .
H37B H -0.2683 -0.0684 0.0886 0.047 Uiso 1 1 calc R . .
H37C H -0.2906 0.0552 0.1135 0.047 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C31 2.028(7) . ?
Fe1 C30 2.051(8) . ?
Fe1 C28 2.087(7) . ?
Fe1 C27 2.111(8) . ?
Fe1 C29 2.145(8) . ?
Fe1 P1 2.184(2) . ?
Fe1 P2 2.194(2) . ?
Fe1 Cl1 2.294(2) . ?
C1 C2 1.530(11) . ?
C1 P1 1.836(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 P2 1.824(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
P1 C3 1.819(9) . ?
P1 C9 1.819(8) . ?
C3 C8 1.381(11) . ?
C3 C4 1.382(11) . ?
C4 C5 1.372(12) . ?
C4 H4 0.9500 . ?
C5 C6 1.371(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.376(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.365(12) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.385(11) . ?
C9 C14 1.388(11) . ?
C10 C11 1.381(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.356(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.378(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.363(11) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
P2 C15 1.809(8) . ?
P2 C21 1.812(8) . ?
C15 C16 1.370(11) . ?
C15 C20 1.377(11) . ?
C16 C17 1.384(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.366(11) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(11) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.392(11) . ?
C21 C22 1.393(11) . ?
C22 C23 1.372(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.367(12) . ?
C23 H23 0.9500 . ?
C24 C25 1.359(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.369(12) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.421(11) . ?
C27 C31 1.421(10) . ?
C27 Si1 1.845(9) . ?
C28 C29 1.407(12) . ?
C28 H28 0.9500 . ?
C29 C30 1.436(10) . ?
C29 Si2 1.855(9) . ?
C30 C31 1.378(11) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
Si1 C33 1.820(9) . ?
Si1 C34 1.850(9) . ?
Si1 C32 1.858(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Si2 C36 1.844(9) . ?
Si2 C35 1.853(8) . ?
Si2 C37 1.856(8) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 Fe1 C30 39.5(3) . . ?
C31 Fe1 C28 65.7(3) . . ?
C30 Fe1 C28 65.5(3) . . ?
C31 Fe1 C27 40.1(3) . . ?
C30 Fe1 C27 67.1(3) . . ?
C28 Fe1 C27 39.6(3) . . ?
C31 Fe1 C29 66.8(3) . . ?
C30 Fe1 C29 39.9(3) . . ?
C28 Fe1 C29 38.8(3) . . ?
C27 Fe1 C29 67.1(3) . . ?
C31 Fe1 P1 94.9(2) . . ?
C30 Fe1 P1 117.3(2) . . ?
C28 Fe1 P1 146.3(2) . . ?
C27 Fe1 P1 108.0(2) . . ?
C29 Fe1 P1 157.3(2) . . ?
C31 Fe1 P2 134.9(2) . . ?
C30 Fe1 P2 103.1(2) . . ?
C28 Fe1 P2 131.7(2) . . ?
C27 Fe1 P2 168.4(2) . . ?
C29 Fe1 P2 101.4(2) . . ?
P1 Fe1 P2 81.74(9) . . ?
C31 Fe1 Cl1 137.4(2) . . ?
C30 Fe1 Cl1 152.4(2) . . ?
C28 Fe1 Cl1 88.3(2) . . ?
C27 Fe1 Cl1 98.6(2) . . ?
C29 Fe1 Cl1 113.4(2) . . ?
P1 Fe1 Cl1 89.09(9) . . ?
P2 Fe1 Cl1 87.64(8) . . ?
C2 C1 P1 112.0(5) . . ?
C2 C1 H1A 109.2 . . ?
P1 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
P1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C1 C2 P2 110.4(5) . . ?
C1 C2 H2A 109.6 . . ?
P2 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
P2 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C3 P1 C9 102.4(4) . . ?
C3 P1 C1 102.3(4) . . ?
C9 P1 C1 101.9(3) . . ?
C3 P1 Fe1 120.3(2) . . ?
C9 P1 Fe1 118.9(3) . . ?
C1 P1 Fe1 108.5(3) . . ?
C8 C3 C4 117.9(8) . . ?
C8 C3 P1 120.0(6) . . ?
C4 C3 P1 122.0(6) . . ?
C5 C4 C3 120.8(8) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 120.9(8) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C5 C6 C7 118.5(9) . . ?
C5 C6 H6 120.8 . . ?
C7 C6 H6 120.8 . . ?
C8 C7 C6 120.8(8) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C3 121.0(8) . . ?
C7 C8 H8 119.5 . . ?
C3 C8 H8 119.5 . . ?
C10 C9 C14 117.9(7) . . ?
C10 C9 P1 120.6(6) . . ?
C14 C9 P1 121.2(6) . . ?
C11 C10 C9 121.1(7) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C12 C11 C10 119.6(8) . . ?
C12 C11 H11 120.2 . . ?
C10 C11 H11 120.2 . . ?
C11 C12 C13 120.4(8) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 120.2(8) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 120.8(8) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C15 P2 C21 101.6(4) . . ?
C15 P2 C2 99.9(3) . . ?
C21 P2 C2 104.5(4) . . ?
C15 P2 Fe1 120.4(3) . . ?
C21 P2 Fe1 120.4(3) . . ?
C2 P2 Fe1 107.3(3) . . ?
C16 C15 C20 119.2(7) . . ?
C16 C15 P2 119.5(6) . . ?
C20 C15 P2 121.2(6) . . ?
C15 C16 C17 120.8(8) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 119.6(7) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C17 C18 C19 120.4(8) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 119.7(8) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C15 C20 C19 120.3(8) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C26 C21 C22 117.2(7) . . ?
C26 C21 P2 123.3(6) . . ?
C22 C21 P2 119.5(6) . . ?
C23 C22 C21 121.1(7) . . ?
C23 C22 H22 119.5 . . ?
C21 C22 H22 119.5 . . ?
C24 C23 C22 120.3(8) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.7(8) . . ?
C25 C24 H24 120.1 . . ?
C23 C24 H24 120.1 . . ?
C24 C25 C26 120.8(8) . . ?
C24 C25 H25 119.6 . . ?
C26 C25 H25 119.6 . . ?
C25 C26 C21 120.9(8) . . ?
C25 C26 H26 119.5 . . ?
C21 C26 H26 119.5 . . ?
C28 C27 C31 103.6(7) . . ?
C28 C27 Si1 122.7(6) . . ?
C31 C27 Si1 132.4(6) . . ?
C28 C27 Fe1 69.3(4) . . ?
C31 C27 Fe1 66.8(4) . . ?
Si1 C27 Fe1 137.1(4) . . ?
C29 C28 C27 112.6(7) . . ?
C29 C28 Fe1 72.8(4) . . ?
C27 C28 Fe1 71.1(4) . . ?
C29 C28 H28 123.7 . . ?
C27 C28 H28 123.7 . . ?
Fe1 C28 H28 123.9 . . ?
C28 C29 C30 103.8(7) . . ?
C28 C29 Si2 122.3(6) . . ?
C30 C29 Si2 129.6(6) . . ?
C28 C29 Fe1 68.4(4) . . ?
C30 C29 Fe1 66.5(4) . . ?
Si2 C29 Fe1 146.1(4) . . ?
C31 C30 C29 109.5(7) . . ?
C31 C30 Fe1 69.4(5) . . ?
C29 C30 Fe1 73.6(5) . . ?
C31 C30 H30 125.3 . . ?
C29 C30 H30 125.3 . . ?
Fe1 C30 H30 123.4 . . ?
C30 C31 C27 110.4(7) . . ?
C30 C31 Fe1 71.1(4) . . ?
C27 C31 Fe1 73.1(4) . . ?
C30 C31 H31 124.8 . . ?
C27 C31 H31 124.8 . . ?
Fe1 C31 H31 122.6 . . ?
C33 Si1 C27 109.9(4) . . ?
C33 Si1 C34 111.9(5) . . ?
C27 Si1 C34 113.9(4) . . ?
C33 Si1 C32 107.8(4) . . ?
C27 Si1 C32 105.1(4) . . ?
C34 Si1 C32 107.9(4) . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 Si2 C35 110.3(4) . . ?
C36 Si2 C29 116.5(4) . . ?
C35 Si2 C29 109.8(4) . . ?
C36 Si2 C37 108.2(4) . . ?
C35 Si2 C37 107.1(4) . . ?
C29 Si2 C37 104.3(4) . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

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 C1 C2 P2 8.6(7) . . . . ?
C2 C1 P1 C3 151.0(5) . . . . ?
C2 C1 P1 C9 -103.3(6) . . . . ?
C2 C1 P1 Fe1 22.9(6) . . . . ?
C31 Fe1 P1 C3 72.6(4) . . . . ?
C30 Fe1 P1 C3 106.7(4) . . . . ?
C28 Fe1 P1 C3 20.6(5) . . . . ?
C27 Fe1 P1 C3 33.8(4) . . . . ?
C29 Fe1 P1 C3 107.3(6) . . . . ?
P2 Fe1 P1 C3 -152.7(3) . . . . ?
Cl1 Fe1 P1 C3 -65.0(3) . . . . ?
C31 Fe1 P1 C9 -54.7(4) . . . . ?
C30 Fe1 P1 C9 -20.5(4) . . . . ?
C28 Fe1 P1 C9 -106.7(5) . . . . ?
C27 Fe1 P1 C9 -93.5(4) . . . . ?
C29 Fe1 P1 C9 -19.9(7) . . . . ?
P2 Fe1 P1 C9 80.0(3) . . . . ?
Cl1 Fe1 P1 C9 167.8(3) . . . . ?
C31 Fe1 P1 C1 -170.3(4) . . . . ?
C30 Fe1 P1 C1 -136.2(4) . . . . ?
C28 Fe1 P1 C1 137.7(5) . . . . ?
C27 Fe1 P1 C1 150.9(3) . . . . ?
C29 Fe1 P1 C1 -135.6(6) . . . . ?
P2 Fe1 P1 C1 -35.6(3) . . . . ?
Cl1 Fe1 P1 C1 52.1(3) . . . . ?
C9 P1 C3 C8 -157.2(6) . . . . ?
C1 P1 C3 C8 -51.9(7) . . . . ?
Fe1 P1 C3 C8 68.3(6) . . . . ?
C9 P1 C3 C4 23.6(7) . . . . ?
C1 P1 C3 C4 128.9(6) . . . . ?
Fe1 P1 C3 C4 -110.8(6) . . . . ?
C8 C3 C4 C5 0.3(11) . . . . ?
P1 C3 C4 C5 179.5(6) . . . . ?
C3 C4 C5 C6 0.7(12) . . . . ?
C4 C5 C6 C7 -0.4(11) . . . . ?
C5 C6 C7 C8 -0.7(12) . . . . ?
C6 C7 C8 C3 1.7(12) . . . . ?
C4 C3 C8 C7 -1.5(11) . . . . ?
P1 C3 C8 C7 179.4(6) . . . . ?
C3 P1 C9 C10 -132.6(7) . . . . ?
C1 P1 C9 C10 121.8(7) . . . . ?
Fe1 P1 C9 C10 2.7(8) . . . . ?
C3 P1 C9 C14 53.6(7) . . . . ?
C1 P1 C9 C14 -52.0(8) . . . . ?
Fe1 P1 C9 C14 -171.1(6) . . . . ?
C14 C9 C10 C11 -1.6(12) . . . . ?
P1 C9 C10 C11 -175.5(6) . . . . ?
C9 C10 C11 C12 0.9(12) . . . . ?
C10 C11 C12 C13 -0.2(13) . . . . ?
C11 C12 C13 C14 0.1(14) . . . . ?
C12 C13 C14 C9 -0.8(13) . . . . ?
C10 C9 C14 C13 1.5(12) . . . . ?
P1 C9 C14 C13 175.4(7) . . . . ?
C1 C2 P2 C15 -163.2(5) . . . . ?
C1 C2 P2 C21 91.9(6) . . . . ?
C1 C2 P2 Fe1 -36.9(6) . . . . ?
C31 Fe1 P2 C15 -118.1(4) . . . . ?
C30 Fe1 P2 C15 -90.5(4) . . . . ?
C28 Fe1 P2 C15 -21.8(4) . . . . ?
C27 Fe1 P2 C15 -59.2(11) . . . . ?
C29 Fe1 P2 C15 -49.6(4) . . . . ?
P1 Fe1 P2 C15 153.2(3) . . . . ?
Cl1 Fe1 P2 C15 63.8(3) . . . . ?
C31 Fe1 P2 C21 9.8(5) . . . . ?
C30 Fe1 P2 C21 37.4(4) . . . . ?
C28 Fe1 P2 C21 106.1(4) . . . . ?
C27 Fe1 P2 C21 68.7(11) . . . . ?
C29 Fe1 P2 C21 78.3(4) . . . . ?
P1 Fe1 P2 C21 -78.8(3) . . . . ?
Cl1 Fe1 P2 C21 -168.3(3) . . . . ?
C31 Fe1 P2 C2 128.8(4) . . . . ?
C30 Fe1 P2 C2 156.4(3) . . . . ?
C28 Fe1 P2 C2 -134.9(4) . . . . ?
C27 Fe1 P2 C2 -172.3(10) . . . . ?
C29 Fe1 P2 C2 -162.7(3) . . . . ?
P1 Fe1 P2 C2 40.2(3) . . . . ?
Cl1 Fe1 P2 C2 -49.3(3) . . . . ?
C21 P2 C15 C16 -147.0(6) . . . . ?
C2 P2 C15 C16 105.8(7) . . . . ?
Fe1 P2 C15 C16 -11.0(8) . . . . ?
C21 P2 C15 C20 36.8(7) . . . . ?
C2 P2 C15 C20 -70.3(7) . . . . ?
Fe1 P2 C15 C20 172.8(6) . . . . ?
C20 C15 C16 C17 -0.4(12) . . . . ?
P2 C15 C16 C17 -176.6(6) . . . . ?
C15 C16 C17 C18 1.0(12) . . . . ?
C16 C17 C18 C19 -1.1(12) . . . . ?
C17 C18 C19 C20 0.6(13) . . . . ?
C16 C15 C20 C19 -0.1(12) . . . . ?
P2 C15 C20 C19 176.0(7) . . . . ?
C18 C19 C20 C15 0.0(13) . . . . ?
C15 P2 C21 C26 -115.8(7) . . . . ?
C2 P2 C21 C26 -12.2(8) . . . . ?
Fe1 P2 C21 C26 108.2(6) . . . . ?
C15 P2 C21 C22 66.3(7) . . . . ?
C2 P2 C21 C22 169.8(6) . . . . ?
Fe1 P2 C21 C22 -69.8(7) . . . . ?
C26 C21 C22 C23 2.1(12) . . . . ?
P2 C21 C22 C23 -179.8(7) . . . . ?
C21 C22 C23 C24 -1.5(13) . . . . ?
C22 C23 C24 C25 -0.2(14) . . . . ?
C23 C24 C25 C26 1.2(14) . . . . ?
C24 C25 C26 C21 -0.5(14) . . . . ?
C22 C21 C26 C25 -1.1(12) . . . . ?
P2 C21 C26 C25 -179.1(7) . . . . ?
C31 Fe1 C27 C28 115.8(7) . . . . ?
C30 Fe1 C27 C28 78.7(5) . . . . ?
C29 Fe1 C27 C28 35.2(5) . . . . ?
P1 Fe1 C27 C28 -168.5(4) . . . . ?
P2 Fe1 C27 C28 45.4(12) . . . . ?
Cl1 Fe1 C27 C28 -76.7(5) . . . . ?
C30 Fe1 C27 C31 -37.0(5) . . . . ?
C28 Fe1 C27 C31 -115.8(7) . . . . ?
C29 Fe1 C27 C31 -80.5(5) . . . . ?
P1 Fe1 C27 C31 75.7(5) . . . . ?
P2 Fe1 C27 C31 -70.3(12) . . . . ?
Cl1 Fe1 C27 C31 167.6(4) . . . . ?
C31 Fe1 C27 Si1 -128.1(8) . . . . ?
C30 Fe1 C27 Si1 -165.1(7) . . . . ?
C28 Fe1 C27 Si1 116.2(8) . . . . ?
C29 Fe1 C27 Si1 151.4(6) . . . . ?
P1 Fe1 C27 Si1 -52.3(6) . . . . ?
P2 Fe1 C27 Si1 161.6(6) . . . . ?
Cl1 Fe1 C27 Si1 39.5(6) . . . . ?
C31 C27 C28 C29 -2.9(8) . . . . ?
Si1 C27 C28 C29 165.3(6) . . . . ?
Fe1 C27 C28 C29 -61.3(6) . . . . ?
C31 C27 C28 Fe1 58.4(5) . . . . ?
Si1 C27 C28 Fe1 -133.4(6) . . . . ?
C31 Fe1 C28 C29 82.5(5) . . . . ?
C30 Fe1 C28 C29 39.0(4) . . . . ?
C27 Fe1 C28 C29 122.1(7) . . . . ?
P1 Fe1 C28 C29 142.0(4) . . . . ?
P2 Fe1 C28 C29 -46.9(5) . . . . ?
Cl1 Fe1 C28 C29 -132.2(4) . . . . ?
C31 Fe1 C28 C27 -39.5(5) . . . . ?
C30 Fe1 C28 C27 -83.1(5) . . . . ?
C29 Fe1 C28 C27 -122.1(7) . . . . ?
P1 Fe1 C28 C27 19.9(7) . . . . ?
P2 Fe1 C28 C27 -168.9(4) . . . . ?
Cl1 Fe1 C28 C27 105.7(4) . . . . ?
C27 C28 C29 C30 2.9(8) . . . . ?
Fe1 C28 C29 C30 -57.4(5) . . . . ?
C27 C28 C29 Si2 -156.0(6) . . . . ?
Fe1 C28 C29 Si2 143.7(6) . . . . ?
C27 C28 C29 Fe1 60.3(5) . . . . ?
C31 Fe1 C29 C28 -79.6(5) . . . . ?
C30 Fe1 C29 C28 -116.9(7) . . . . ?
C27 Fe1 C29 C28 -35.9(4) . . . . ?
P1 Fe1 C29 C28 -117.8(6) . . . . ?
P2 Fe1 C29 C28 146.2(4) . . . . ?
Cl1 Fe1 C29 C28 53.8(5) . . . . ?
C31 Fe1 C29 C30 37.3(4) . . . . ?
C28 Fe1 C29 C30 116.9(7) . . . . ?
C27 Fe1 C29 C30 81.1(5) . . . . ?
P1 Fe1 C29 C30 -0.9(9) . . . . ?
P2 Fe1 C29 C30 -96.9(4) . . . . ?
Cl1 Fe1 C29 C30 170.7(4) . . . . ?
C31 Fe1 C29 Si2 164.2(9) . . . . ?
C30 Fe1 C29 Si2 126.9(10) . . . . ?
C28 Fe1 C29 Si2 -116.2(9) . . . . ?
C27 Fe1 C29 Si2 -152.0(8) . . . . ?
P1 Fe1 C29 Si2 126.0(6) . . . . ?
P2 Fe1 C29 Si2 30.0(8) . . . . ?
Cl1 Fe1 C29 Si2 -62.4(8) . . . . ?
C28 C29 C30 C31 -1.8(8) . . . . ?
Si2 C29 C30 C31 155.0(6) . . . . ?
Fe1 C29 C30 C31 -60.4(5) . . . . ?
C28 C29 C30 Fe1 58.6(5) . . . . ?
Si2 C29 C30 Fe1 -144.6(7) . . . . ?
C28 Fe1 C30 C31 81.0(5) . . . . ?
C27 Fe1 C30 C31 37.6(4) . . . . ?
C29 Fe1 C30 C31 118.9(6) . . . . ?
P1 Fe1 C30 C31 -61.5(4) . . . . ?
P2 Fe1 C30 C31 -148.9(4) . . . . ?
Cl1 Fe1 C30 C31 100.3(6) . . . . ?
C31 Fe1 C30 C29 -118.9(6) . . . . ?
C28 Fe1 C30 C29 -37.9(4) . . . . ?
C27 Fe1 C30 C29 -81.3(5) . . . . ?
P1 Fe1 C30 C29 179.6(4) . . . . ?
P2 Fe1 C30 C29 92.2(4) . . . . ?
Cl1 Fe1 C30 C29 -18.6(8) . . . . ?
C29 C30 C31 C27 0.1(8) . . . . ?
Fe1 C30 C31 C27 -62.9(5) . . . . ?
C29 C30 C31 Fe1 63.0(5) . . . . ?
C28 C27 C31 C30 1.6(8) . . . . ?
Si1 C27 C31 C30 -164.8(6) . . . . ?
Fe1 C27 C31 C30 61.7(5) . . . . ?
C28 C27 C31 Fe1 -60.1(5) . . . . ?
Si1 C27 C31 Fe1 133.4(7) . . . . ?
C28 Fe1 C31 C30 -80.3(5) . . . . ?
C27 Fe1 C31 C30 -119.3(6) . . . . ?
C29 Fe1 C31 C30 -37.7(4) . . . . ?
P1 Fe1 C31 C30 128.4(4) . . . . ?
P2 Fe1 C31 C30 45.2(5) . . . . ?
Cl1 Fe1 C31 C30 -137.6(4) . . . . ?
C30 Fe1 C31 C27 119.3(6) . . . . ?
C28 Fe1 C31 C27 39.0(5) . . . . ?
C29 Fe1 C31 C27 81.6(5) . . . . ?
P1 Fe1 C31 C27 -112.3(4) . . . . ?
P2 Fe1 C31 C27 164.5(4) . . . . ?
Cl1 Fe1 C31 C27 -18.3(6) . . . . ?
C28 C27 Si1 C33 -172.5(6) . . . . ?
C31 C27 Si1 C33 -8.2(9) . . . . ?
Fe1 C27 Si1 C33 93.3(6) . . . . ?
C28 C27 Si1 C34 61.1(8) . . . . ?
C31 C27 Si1 C34 -134.6(8) . . . . ?
Fe1 C27 Si1 C34 -33.1(7) . . . . ?
C28 C27 Si1 C32 -56.8(7) . . . . ?
C31 C27 Si1 C32 107.6(8) . . . . ?
Fe1 C27 Si1 C32 -151.0(5) . . . . ?
C28 C29 Si2 C36 -151.8(6) . . . . ?
C30 C29 Si2 C36 55.1(8) . . . . ?
Fe1 C29 Si2 C36 -52.6(9) . . . . ?
C28 C29 Si2 C35 -25.5(8) . . . . ?
C30 C29 Si2 C35 -178.5(7) . . . . ?
Fe1 C29 Si2 C35 73.7(8) . . . . ?
C28 C29 Si2 C37 89.0(7) . . . . ?
C30 C29 Si2 C37 -64.0(8) . . . . ?
Fe1 C29 Si2 C37 -171.8(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.413
_refine_diff_density_rms         0.131
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5Cl
_database_code_depnum_ccdc_archive 'CCDC 1049719'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FEACLJ
_nottingham_internal_coll_number 9778
_nottingham_internal_coll_client AC/STL
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '35 and 140s'
_nottingham_internal_coll_frame_width 1
_nottingham_internal_coll_user   wl
_nottingham_internal_coll_date   3/2/2011
_nottingham_internal_process_date 04/02/2011
_nottingham_internal_process_user wl
_nottingham_internal_solution_date 4/2/2011
_nottingham_internal_solution_user AC
_nottingham_internal_refinement_date 6/5/2015
_nottingham_internal_refinement_user pczwl
_nottingham_internal_validation_date 6/5/2015
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 6/5/2015
_refine_special_details          ?
_audit_creation_date             2015-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H45 Cl Fe P2'
_chemical_formula_sum            'C39 H45 Cl Fe P2'
_chemical_formula_weight         666.99
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H45 Cl Fe P2'
_chemical_oxdiff_usercomment     
'FEACLJ #9778 IN FOMBLIN FILM ON MICROMOUNT FOR AC/STL'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   43.9941(14)
_cell_length_b                   11.9191(5)
_cell_length_c                   26.0793(13)
_cell_angle_alpha                90
_cell_angle_beta                 97.390(5)
_cell_angle_gamma                90
_cell_volume                     13561.6(10)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    7802
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      90(2)
_cell_measurement_theta_min      3.92
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.372
_exptl_absorpt_correction_T_max  1.013
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             5632
_exptl_crystal_size_max          0.1788
_exptl_crystal_size_mid          0.1459
_exptl_crystal_size_min          0.0184
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.1789
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.941
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            27205
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.941
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.633
_diffrn_reflns_theta_min         3.844
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega -107.00  -24.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.9127  -77.0000   60.0000 83

#__ type_ start__ end____ width___ exp.time_
  2 omega  -98.00   -3.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.9127  125.0000 -180.0000 95

#__ type_ start__ end____ width___ exp.time_
  3 omega   44.00   70.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127   38.0000 -180.0000 26

#__ type_ start__ end____ width___ exp.time_
  4 omega   42.00   70.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000 -150.0000 28

#__ type_ start__ end____ width___ exp.time_
  5 omega   47.00  118.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -77.0000  -90.0000 71

#__ type_ start__ end____ width___ exp.time_
  6 omega   84.00  119.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000   30.0000 35

#__ type_ start__ end____ width___ exp.time_
  7 omega  128.00  153.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000  -30.0000 25

#__ type_ start__ end____ width___ exp.time_
  8 omega   83.00  124.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000  -30.0000 41

#__ type_ start__ end____ width___ exp.time_
  9 omega   48.00   76.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000 -180.0000 28

#__ type_ start__ end____ width___ exp.time_
 10 omega   76.00  147.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   77.0000   30.0000 71

#__ type_ start__ end____ width___ exp.time_
 11 omega   44.00   73.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000   90.0000 29

#__ type_ start__ end____ width___ exp.time_
 12 omega   89.00  114.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -77.0000  -60.0000 25

#__ type_ start__ end____ width___ exp.time_
 13 omega   85.00  132.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000    0.0000 47

#__ type_ start__ end____ width___ exp.time_
 14 omega   89.00  153.00   1.0000  140.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000  120.0000 64
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0035110000
_diffrn_orient_matrix_UB_12      0.1405010000
_diffrn_orient_matrix_UB_13      0.0258016000
_diffrn_orient_matrix_UB_21      -0.0320306000
_diffrn_orient_matrix_UB_22      -0.0221006000
_diffrn_orient_matrix_UB_23      0.0124011000
_diffrn_orient_matrix_UB_31      0.0144703000
_diffrn_orient_matrix_UB_32      0.0039227000
_diffrn_orient_matrix_UB_33      0.0522531000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8509
_reflns_number_total             13077
_reflns_odcompleteness_completeness 89.36
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET)
(compiled Nov 25 2010,17:55:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.498
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.737
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     787
_refine_ls_number_reflns         13077
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0534
_refine_ls_restrained_S_all      0.737
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1214
_refine_ls_wR_factor_ref         0.1464
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C40(H40A,H40B), C41(H41A,H41B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C31(H31),
 C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50), C51(H51),
  C52(H52), C53(H53), C55(H55), C56(H56), C57(H57), C58(H58), C59(H59),
 C61(H61), C62(H62), C63(H63), C64(H64), C65(H65), C67(H67), C69(H69), C70(H70)
2.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C72(H72A,H72B,H72C), C73(H73A,
 H73B,H73C), C74(H74A,H74B,H74C), C76(H76A,H76B,H76C), C77(H77A,H77B,H77C),
 C78(H78A,H78B,H78C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.16174(2) 0.02072(5) -0.00030(2) 0.01500(13) Uani 1 1 d . . . . .
Cl1 Cl 0.18287(2) 0.17174(7) -0.04101(3) 0.01984(18) Uani 1 1 d . . . . .
C1 C 0.23211(8) -0.0845(3) -0.00583(15) 0.0197(8) Uani 1 1 d . . . . .
H1A H 0.2367 -0.1481 0.0183 0.024 Uiso 1 1 calc R . . . .
H1B H 0.2465 -0.0877 -0.0320 0.024 Uiso 1 1 calc R . . . .
C2 C 0.23622(8) 0.0253(3) 0.02362(15) 0.0203(8) Uani 1 1 d . . . . .
H2A H 0.2374 0.0887 -0.0005 0.024 Uiso 1 1 calc R . . . .
H2B H 0.2553 0.0237 0.0484 0.024 Uiso 1 1 calc R . . . .
P1 P 0.19173(2) -0.09607(8) -0.03835(4) 0.01598(18) Uani 1 1 d . . . . .
C3 C 0.18739(8) -0.2507(3) -0.03440(15) 0.0185(7) Uani 1 1 d . . . . .
C4 C 0.18382(9) -0.3222(3) -0.07702(17) 0.0230(8) Uani 1 1 d . . . . .
H4 H 0.1834 -0.2918 -0.1108 0.028 Uiso 1 1 calc R . . . .
C5 C 0.18087(9) -0.4363(3) -0.07098(19) 0.0273(9) Uani 1 1 d . . . . .
H5 H 0.1785 -0.4838 -0.1005 0.033 Uiso 1 1 calc R . . . .
C6 C 0.18140(9) -0.4827(4) -0.02173(19) 0.0292(9) Uani 1 1 d . . . . .
H6 H 0.1794 -0.5614 -0.0177 0.035 Uiso 1 1 calc R . . . .
C7 C 0.18493(9) -0.4133(4) 0.02105(18) 0.0270(9) Uani 1 1 d . . . . .
H7 H 0.1854 -0.4442 0.0547 0.032 Uiso 1 1 calc R . . . .
C8 C 0.18781(9) -0.2967(3) 0.01458(16) 0.0218(8) Uani 1 1 d . . . . .
H8 H 0.1901 -0.2490 0.0440 0.026 Uiso 1 1 calc R . . . .
C9 C 0.19631(9) -0.0720(3) -0.10642(15) 0.0195(8) Uani 1 1 d . . . . .
C10 C 0.17599(9) 0.0007(3) -0.13653(16) 0.0210(8) Uani 1 1 d . . . . .
H10 H 0.1595 0.0341 -0.1220 0.025 Uiso 1 1 calc R . . . .
C11 C 0.18004(9) 0.0238(3) -0.18744(16) 0.0227(8) Uani 1 1 d . . . . .
H11 H 0.1663 0.0732 -0.2074 0.027 Uiso 1 1 calc R . . . .
C12 C 0.20390(10) -0.0242(3) -0.20945(16) 0.0259(9) Uani 1 1 d . . . . .
H12 H 0.2065 -0.0086 -0.2444 0.031 Uiso 1 1 calc R . . . .
C13 C 0.22407(9) -0.0956(3) -0.17986(17) 0.0238(8) Uani 1 1 d . . . . .
H13 H 0.2407 -0.1280 -0.1946 0.029 Uiso 1 1 calc R . . . .
C14 C 0.22028(9) -0.1200(3) -0.12919(17) 0.0226(8) Uani 1 1 d . . . . .
H14 H 0.2341 -0.1699 -0.1097 0.027 Uiso 1 1 calc R . . . .
P2 P 0.20241(2) 0.04037(8) 0.05827(3) 0.01535(18) Uani 1 1 d . . . . .
C15 C 0.21020(8) 0.1708(3) 0.09501(15) 0.0185(7) Uani 1 1 d . . . . .
C16 C 0.19900(8) 0.1853(3) 0.14254(15) 0.0193(7) Uani 1 1 d . . . . .
H16 H 0.1870 0.1277 0.1551 0.023 Uiso 1 1 calc R . . . .
C17 C 0.20509(9) 0.2815(3) 0.17153(16) 0.0238(8) Uani 1 1 d . . . . .
H17 H 0.1970 0.2901 0.2034 0.029 Uiso 1 1 calc R . . . .
C18 C 0.22303(10) 0.3658(3) 0.15409(17) 0.0256(9) Uani 1 1 d . . . . .
H18 H 0.2276 0.4316 0.1742 0.031 Uiso 1 1 calc R . . . .
C19 C 0.23433(10) 0.3530(3) 0.10673(17) 0.0268(9) Uani 1 1 d . . . . .
H19 H 0.2467 0.4104 0.0948 0.032 Uiso 1 1 calc R . . . .
C20 C 0.22776(9) 0.2576(3) 0.07703(16) 0.0232(8) Uani 1 1 d . . . . .
H20 H 0.2351 0.2507 0.0445 0.028 Uiso 1 1 calc R . . . .
C21 C 0.21021(8) -0.0590(3) 0.11249(14) 0.0164(7) Uani 1 1 d . . . . .
C22 C 0.18663(9) -0.1056(3) 0.13669(15) 0.0201(8) Uani 1 1 d . . . . .
H22 H 0.1659 -0.0940 0.1222 0.024 Uiso 1 1 calc R . . . .
C23 C 0.19288(10) -0.1683(3) 0.18129(15) 0.0213(8) Uani 1 1 d . . . . .
H23 H 0.1765 -0.1988 0.1974 0.026 Uiso 1 1 calc R . . . .
C24 C 0.22288(10) -0.1869(3) 0.20257(16) 0.0244(8) Uani 1 1 d . . . . .
H24 H 0.2271 -0.2281 0.2339 0.029 Uiso 1 1 calc R . . . .
C25 C 0.24692(10) -0.1454(3) 0.17828(16) 0.0256(8) Uani 1 1 d . . . . .
H25 H 0.2675 -0.1605 0.1922 0.031 Uiso 1 1 calc R . . . .
C26 C 0.24062(9) -0.0817(3) 0.13341(15) 0.0203(8) Uani 1 1 d . . . . .
H26 H 0.2570 -0.0534 0.1168 0.024 Uiso 1 1 calc R . . . .
C27 C 0.12277(8) 0.1178(3) 0.01158(15) 0.0201(8) Uani 1 1 d . . . . .
C28 C 0.13111(8) 0.0423(3) 0.05302(15) 0.0191(7) Uani 1 1 d . . . . .
H28 H 0.1371 0.0632 0.0880 0.023 Uiso 1 1 calc R . . . .
C29 C 0.12902(8) -0.0698(4) 0.03393(14) 0.0199(8) Uani 1 1 d . . . . .
H29 H 0.1341 -0.1360 0.0535 0.024 Uiso 1 1 calc R . . . .
C30 C 0.11784(8) -0.0648(3) -0.02024(15) 0.0203(8) Uani 1 1 d . . . . .
C31 C 0.11591(8) 0.0495(3) -0.03377(15) 0.0183(7) Uani 1 1 d . . . . .
H31 H 0.1108 0.0774 -0.0679 0.022 Uiso 1 1 calc R . . . .
C32 C 0.11592(9) 0.2426(3) 0.01550(15) 0.0222(8) Uani 1 1 d . . . . .
C33 C 0.11229(11) 0.3003(3) -0.03742(16) 0.0280(9) Uani 1 1 d . . . . .
H33A H 0.0962 0.2626 -0.0606 0.042 Uiso 1 1 calc GR . . . .
H33B H 0.1317 0.2962 -0.0521 0.042 Uiso 1 1 calc GR . . . .
H33C H 0.1067 0.3791 -0.0334 0.042 Uiso 1 1 calc GR . . . .
C34 C 0.08514(9) 0.2512(4) 0.03776(18) 0.0287(9) Uani 1 1 d . . . . .
H34A H 0.0692 0.2116 0.0150 0.043 Uiso 1 1 calc GR . . . .
H34B H 0.0794 0.3303 0.0402 0.043 Uiso 1 1 calc GR . . . .
H34C H 0.0873 0.2172 0.0722 0.043 Uiso 1 1 calc GR . . . .
C35 C 0.14075(9) 0.3028(3) 0.05193(16) 0.0231(8) Uani 1 1 d . . . . .
H35A H 0.1353 0.3822 0.0544 0.035 Uiso 1 1 calc GR . . . .
H35B H 0.1604 0.2965 0.0384 0.035 Uiso 1 1 calc GR . . . .
H35C H 0.1424 0.2683 0.0863 0.035 Uiso 1 1 calc GR . . . .
C36 C 0.10291(9) -0.1586(3) -0.05395(15) 0.0199(8) Uani 1 1 d . . . . .
C37 C 0.10652(9) -0.2738(3) -0.02670(15) 0.0242(8) Uani 1 1 d . . . . .
H37A H 0.0972 -0.2710 0.0054 0.036 Uiso 1 1 calc GR . . . .
H37B H 0.1283 -0.2918 -0.0187 0.036 Uiso 1 1 calc GR . . . .
H37C H 0.0963 -0.3315 -0.0495 0.036 Uiso 1 1 calc GR . . . .
C38 C 0.11531(9) -0.1656(3) -0.10618(15) 0.0215(8) Uani 1 1 d . . . . .
H38A H 0.1028 -0.2185 -0.1288 0.032 Uiso 1 1 calc GR . . . .
H38B H 0.1366 -0.1917 -0.1008 0.032 Uiso 1 1 calc GR . . . .
H38C H 0.1144 -0.0913 -0.1224 0.032 Uiso 1 1 calc GR . . . .
C39 C 0.06844(9) -0.1328(4) -0.06381(17) 0.0284(9) Uani 1 1 d . . . . .
H39A H 0.0602 -0.1274 -0.0307 0.043 Uiso 1 1 calc GR . . . .
H39B H 0.0579 -0.1930 -0.0846 0.043 Uiso 1 1 calc GR . . . .
H39C H 0.0652 -0.0615 -0.0824 0.043 Uiso 1 1 calc GR . . . .
Fe2 Fe 0.08024(2) 0.65586(5) 0.22280(2) 0.01637(13) Uani 1 1 d . . . . .
Cl2 Cl 0.11318(2) 0.79396(8) 0.19732(4) 0.02180(19) Uani 1 1 d . . . . .
C40 C 0.10416(9) 0.6044(4) 0.10926(16) 0.0260(9) Uani 1 1 d . . . . .
H40A H 0.1006 0.5470 0.0817 0.031 Uiso 1 1 calc R . . . .
H40B H 0.1092 0.6760 0.0930 0.031 Uiso 1 1 calc R . . . .
C41 C 0.13142(8) 0.5683(3) 0.14886(14) 0.0192(7) Uani 1 1 d . . . . .
H41A H 0.1479 0.6248 0.1491 0.023 Uiso 1 1 calc R . . . .
H41B H 0.1395 0.4960 0.1376 0.023 Uiso 1 1 calc R . . . .
P3 P 0.06833(2) 0.62268(8) 0.14032(4) 0.01860(19) Uani 1 1 d . . . . .
C42 C 0.04710(9) 0.7370(3) 0.10438(15) 0.0232(8) Uani 1 1 d . . . . .
C43 C 0.01472(10) 0.7345(4) 0.09665(16) 0.0281(9) Uani 1 1 d . . . . .
H43 H 0.0043 0.6691 0.1057 0.034 Uiso 1 1 calc R . . . .
C44 C -0.00192(11) 0.8255(4) 0.07611(17) 0.0337(10) Uani 1 1 d . . . . .
H44 H -0.0237 0.8222 0.0710 0.040 Uiso 1 1 calc R . . . .
C45 C 0.01300(12) 0.9226(4) 0.06281(16) 0.0369(11) Uani 1 1 d . . . . .
H45 H 0.0015 0.9855 0.0489 0.044 Uiso 1 1 calc R . . . .
C46 C 0.04464(12) 0.9268(4) 0.06999(18) 0.0355(11) Uani 1 1 d . . . . .
H46 H 0.0549 0.9925 0.0607 0.043 Uiso 1 1 calc R . . . .
C47 C 0.06172(11) 0.8350(4) 0.09081(16) 0.0315(10) Uani 1 1 d . . . . .
H47 H 0.0835 0.8390 0.0958 0.038 Uiso 1 1 calc R . . . .
C48 C 0.04529(9) 0.4997(4) 0.11579(16) 0.0253(9) Uani 1 1 d . . . . .
C49 C 0.04013(9) 0.4118(4) 0.14891(17) 0.0270(9) Uani 1 1 d . . . . .
H49 H 0.0478 0.4174 0.1846 0.032 Uiso 1 1 calc R . . . .
C50 C 0.02396(11) 0.3156(4) 0.1309(2) 0.0387(11) Uani 1 1 d . . . . .
H50 H 0.0206 0.2565 0.1539 0.046 Uiso 1 1 calc R . . . .
C51 C 0.01284(10) 0.3083(4) 0.0781(2) 0.0391(12) Uani 1 1 d . . . . .
H51 H 0.0017 0.2438 0.0652 0.047 Uiso 1 1 calc R . . . .
C52 C 0.01809(10) 0.3946(4) 0.0447(2) 0.0389(12) Uani 1 1 d . . . . .
H52 H 0.0106 0.3889 0.0090 0.047 Uiso 1 1 calc R . . . .
C53 C 0.03430(10) 0.4897(4) 0.06345(17) 0.0292(9) Uani 1 1 d . . . . .
H53 H 0.0379 0.5484 0.0403 0.035 Uiso 1 1 calc R . . . .
P4 P 0.12176(2) 0.55174(8) 0.21641(3) 0.01600(18) Uani 1 1 d . . . . .
C54 C 0.15795(8) 0.5925(3) 0.25585(14) 0.0179(7) Uani 1 1 d . . . . .
C55 C 0.15759(9) 0.6612(3) 0.29859(14) 0.0201(8) Uani 1 1 d . . . . .
H55 H 0.1388 0.6920 0.3064 0.024 Uiso 1 1 calc R . . . .
C56 C 0.18499(9) 0.6852(4) 0.33022(16) 0.0249(8) Uani 1 1 d . . . . .
H56 H 0.1846 0.7307 0.3600 0.030 Uiso 1 1 calc R . . . .
C57 C 0.21237(9) 0.6436(3) 0.31858(16) 0.0235(8) Uani 1 1 d . . . . .
H57 H 0.2309 0.6599 0.3402 0.028 Uiso 1 1 calc R . . . .
C58 C 0.21270(9) 0.5766(3) 0.27445(15) 0.0228(8) Uani 1 1 d . . . . .
H58 H 0.2316 0.5488 0.2657 0.027 Uiso 1 1 calc R . . . .
C59 C 0.18563(9) 0.5506(3) 0.24353(15) 0.0212(8) Uani 1 1 d . . . . .
H59 H 0.1859 0.5043 0.2140 0.025 Uiso 1 1 calc R . . . .
C60 C 0.12497(8) 0.3967(3) 0.22317(15) 0.0191(7) Uani 1 1 d . . . . .
C61 C 0.14191(9) 0.3459(3) 0.26637(15) 0.0192(7) Uani 1 1 d . . . . .
H61 H 0.1520 0.3910 0.2934 0.023 Uiso 1 1 calc R . . . .
C62 C 0.14397(10) 0.2298(3) 0.26943(16) 0.0246(8) Uani 1 1 d . . . . .
H62 H 0.1553 0.1962 0.2989 0.029 Uiso 1 1 calc R . . . .
C63 C 0.12985(10) 0.1621(3) 0.23031(17) 0.0270(9) Uani 1 1 d . . . . .
H63 H 0.1316 0.0828 0.2325 0.032 Uiso 1 1 calc R . . . .
C64 C 0.11306(9) 0.2130(3) 0.18754(16) 0.0234(8) Uani 1 1 d . . . . .
H64 H 0.1030 0.1676 0.1606 0.028 Uiso 1 1 calc R . . . .
C65 C 0.11075(9) 0.3287(4) 0.18379(16) 0.0238(8) Uani 1 1 d . . . . .
H65 H 0.0994 0.3618 0.1542 0.029 Uiso 1 1 calc R . . . .
C66 C 0.05885(8) 0.7807(3) 0.26627(14) 0.0189(7) Uani 1 1 d . . . . .
C67 C 0.07467(8) 0.7002(3) 0.30015(15) 0.0200(8) Uani 1 1 d . . . . .
H67 H 0.0912 0.7161 0.3264 0.024 Uiso 1 1 calc R . . . .
C68 C 0.06189(8) 0.5921(4) 0.28857(15) 0.0207(8) Uani 1 1 d . . . . .
C69 C 0.03860(8) 0.6065(3) 0.24563(15) 0.0182(7) Uani 1 1 d . . . . .
H69 H 0.0263 0.5485 0.2289 0.022 Uiso 1 1 calc R . . . .
C70 C 0.03694(8) 0.7224(3) 0.23203(15) 0.0208(8) Uani 1 1 d . . . . .
H70 H 0.0234 0.7547 0.2046 0.025 Uiso 1 1 calc R . . . .
C71 C 0.06160(10) 0.9078(4) 0.27140(16) 0.0262(9) Uani 1 1 d . . . . .
C72 C 0.05483(10) 0.9692(4) 0.21938(18) 0.0297(9) Uani 1 1 d . . . . .
H72A H 0.0707 0.9506 0.1976 0.045 Uiso 1 1 calc GR . . . .
H72B H 0.0548 1.0504 0.2254 0.045 Uiso 1 1 calc GR . . . .
H72C H 0.0347 0.9458 0.2020 0.045 Uiso 1 1 calc GR . . . .
C73 C 0.03725(12) 0.9431(4) 0.30624(19) 0.0369(11) Uani 1 1 d . . . . .
H73A H 0.0169 0.9195 0.2901 0.055 Uiso 1 1 calc GR . . . .
H73B H 0.0376 1.0248 0.3104 0.055 Uiso 1 1 calc GR . . . .
H73C H 0.0419 0.9072 0.3402 0.055 Uiso 1 1 calc GR . . . .
C74 C 0.09328(11) 0.9418(4) 0.29857(18) 0.0342(10) Uani 1 1 d . . . . .
H74A H 0.0963 0.9096 0.3334 0.051 Uiso 1 1 calc GR . . . .
H74B H 0.0946 1.0238 0.3009 0.051 Uiso 1 1 calc GR . . . .
H74C H 0.1092 0.9138 0.2788 0.051 Uiso 1 1 calc GR . . . .
C75 C 0.06701(9) 0.4913(4) 0.32430(15) 0.0221(8) Uani 1 1 d . . . . .
C76 C 0.09988(9) 0.4876(4) 0.35124(16) 0.0249(8) Uani 1 1 d . . . . .
H76A H 0.1028 0.4200 0.3727 0.037 Uiso 1 1 calc GR . . . .
H76B H 0.1039 0.5542 0.3731 0.037 Uiso 1 1 calc GR . . . .
H76C H 0.1141 0.4864 0.3252 0.037 Uiso 1 1 calc GR . . . .
C77 C 0.05893(10) 0.3813(4) 0.29538(18) 0.0295(9) Uani 1 1 d . . . . .
H77A H 0.0376 0.3841 0.2790 0.044 Uiso 1 1 calc GR . . . .
H77B H 0.0615 0.3185 0.3198 0.044 Uiso 1 1 calc GR . . . .
H77C H 0.0725 0.3708 0.2688 0.044 Uiso 1 1 calc GR . . . .
C78 C 0.04515(10) 0.5067(4) 0.36537(18) 0.0302(9) Uani 1 1 d . . . . .
H78A H 0.0239 0.5017 0.3489 0.045 Uiso 1 1 calc GR . . . .
H78B H 0.0486 0.5804 0.3817 0.045 Uiso 1 1 calc GR . . . .
H78C H 0.0490 0.4479 0.3917 0.045 Uiso 1 1 calc GR . . . .


_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 Cl1 2.3420(10) . ?
Fe1 P1 2.2360(10) . ?
Fe1 P2 2.2106(11) . ?
Fe1 C27 2.124(4) . ?
Fe1 C28 2.073(4) . ?
Fe1 C29 2.089(4) . ?
Fe1 C30 2.186(4) . ?
Fe1 C31 2.120(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.516(6) . ?
C1 P1 1.873(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 P2 1.846(4) . ?
P1 C3 1.857(4) . ?
P1 C9 1.835(4) . ?
C3 C4 1.394(6) . ?
C3 C8 1.388(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.378(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.396(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.382(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.408(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(6) . ?
C9 C14 1.398(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.390(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.383(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(6) . ?
C14 H14 0.9500 . ?
P2 C15 1.835(4) . ?
P2 C21 1.843(4) . ?
C15 C16 1.402(6) . ?
C15 C20 1.407(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.390(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.398(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.385(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.397(5) . ?
C21 C26 1.405(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.380(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.382(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.393(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.417(6) . ?
C27 C31 1.435(5) . ?
C27 C32 1.524(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.425(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.436(5) . ?
C30 C31 1.407(6) . ?
C30 C36 1.519(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.532(6) . ?
C32 C34 1.544(6) . ?
C32 C35 1.531(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.544(6) . ?
C36 C38 1.534(5) . ?
C36 C39 1.536(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
Fe2 Cl2 2.3450(10) . ?
Fe2 P3 2.1834(11) . ?
Fe2 P4 2.2319(10) . ?
Fe2 C66 2.159(4) . ?
Fe2 C67 2.130(4) . ?
Fe2 C68 2.128(4) . ?
Fe2 C69 2.083(3) . ?
Fe2 C70 2.106(4) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C41 1.540(5) . ?
C40 P3 1.875(4) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 P4 1.875(4) . ?
P3 C42 1.839(4) . ?
P3 C48 1.849(4) . ?
C42 C43 1.413(6) . ?
C42 C47 1.400(7) . ?
C43 H43 0.9500 . ?
C43 C44 1.379(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.396(8) . ?
C45 H45 0.9500 . ?
C45 C46 1.381(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.397(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.395(7) . ?
C48 C53 1.393(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.398(7) . ?
C50 H50 0.9500 . ?
C50 C51 1.403(8) . ?
C51 H51 0.9500 . ?
C51 C52 1.386(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.395(7) . ?
C53 H53 0.9500 . ?
P4 C54 1.846(4) . ?
P4 C60 1.860(4) . ?
C54 C55 1.385(5) . ?
C54 C59 1.391(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.400(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.372(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.402(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.385(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.405(5) . ?
C60 C65 1.392(6) . ?
C61 H61 0.9500 . ?
C61 C62 1.389(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.384(6) . ?
C63 H63 0.9500 . ?
C63 C64 1.395(6) . ?
C64 H64 0.9500 . ?
C64 C65 1.385(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.424(5) . ?
C66 C70 1.410(5) . ?
C66 C71 1.524(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.422(6) . ?
C68 C69 1.428(5) . ?
C68 C75 1.520(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.425(6) . ?
C70 H70 0.9500 . ?
C71 C72 1.537(6) . ?
C71 C73 1.549(6) . ?
C71 C74 1.534(6) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.525(6) . ?
C75 C77 1.532(6) . ?
C75 C78 1.540(6) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?

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
P1 Fe1 Cl1 89.20(4) . . ?
P2 Fe1 Cl1 84.18(4) . . ?
P2 Fe1 P1 84.33(4) . . ?
C27 Fe1 Cl1 91.28(11) . . ?
C27 Fe1 P1 159.60(11) . . ?
C27 Fe1 P2 116.01(11) . . ?
C27 Fe1 C30 65.39(15) . . ?
C28 Fe1 Cl1 122.59(11) . . ?
C28 Fe1 P1 147.84(11) . . ?
C28 Fe1 P2 93.54(11) . . ?
C28 Fe1 C27 39.45(15) . . ?
C28 Fe1 C29 40.05(16) . . ?
C28 Fe1 C30 65.61(15) . . ?
C28 Fe1 C31 65.81(15) . . ?
C29 Fe1 Cl1 157.85(12) . . ?
C29 Fe1 P1 110.26(12) . . ?
C29 Fe1 P2 107.49(11) . . ?
C29 Fe1 C27 66.77(15) . . ?
C29 Fe1 C30 39.17(14) . . ?
C29 Fe1 C31 65.70(15) . . ?
C30 Fe1 Cl1 129.81(11) . . ?
C30 Fe1 P1 99.08(11) . . ?
C30 Fe1 P2 145.64(11) . . ?
C31 Fe1 Cl1 95.78(11) . . ?
C31 Fe1 P1 120.15(11) . . ?
C31 Fe1 P2 155.51(11) . . ?
C31 Fe1 C27 39.54(15) . . ?
C31 Fe1 C30 38.11(15) . . ?
H1A C1 H1B 108.2 . . ?
C2 C1 H1A 109.7 . . ?
C2 C1 H1B 109.7 . . ?
C2 C1 P1 109.7(3) . . ?
P1 C1 H1A 109.7 . . ?
P1 C1 H1B 109.7 . . ?
C1 C2 H2A 110.5 . . ?
C1 C2 H2B 110.5 . . ?
C1 C2 P2 106.3(3) . . ?
H2A C2 H2B 108.7 . . ?
P2 C2 H2A 110.5 . . ?
P2 C2 H2B 110.5 . . ?
C1 P1 Fe1 109.43(12) . . ?
C3 P1 Fe1 121.50(12) . . ?
C3 P1 C1 98.42(17) . . ?
C9 P1 Fe1 118.47(13) . . ?
C9 P1 C1 102.17(17) . . ?
C9 P1 C3 103.50(17) . . ?
C4 C3 P1 124.4(3) . . ?
C8 C3 P1 117.0(3) . . ?
C8 C3 C4 118.6(4) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 121.0(4) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 119.8 . . ?
C4 C5 C6 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.2 . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 120.1 . . ?
C6 C7 C8 119.8(4) . . ?
C8 C7 H7 120.1 . . ?
C3 C8 C7 120.6(4) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C10 C9 P1 119.6(3) . . ?
C14 C9 P1 122.0(3) . . ?
C14 C9 C10 118.3(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 C9 120.3(4) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.6 . . ?
C12 C11 C10 120.8(4) . . ?
C12 C11 H11 119.6 . . ?
C11 C12 H12 120.4 . . ?
C11 C12 C13 119.2(4) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.8(4) . . ?
C14 C13 H13 119.6 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.7(4) . . ?
C13 C14 H14 119.7 . . ?
C2 P2 Fe1 106.44(13) . . ?
C15 P2 Fe1 122.04(13) . . ?
C15 P2 C2 103.31(18) . . ?
C15 P2 C21 98.05(17) . . ?
C21 P2 Fe1 121.09(12) . . ?
C21 P2 C2 103.35(17) . . ?
C16 C15 P2 120.2(3) . . ?
C16 C15 C20 118.3(4) . . ?
C20 C15 P2 121.5(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.4(4) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0(4) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.3 . . ?
C17 C18 C19 119.4(4) . . ?
C19 C18 H18 120.3 . . ?
C18 C19 H19 119.6 . . ?
C20 C19 C18 120.8(4) . . ?
C20 C19 H19 119.6 . . ?
C15 C20 H20 120.0 . . ?
C19 C20 C15 120.1(4) . . ?
C19 C20 H20 120.0 . . ?
C22 C21 P2 121.8(3) . . ?
C22 C21 C26 118.3(3) . . ?
C26 C21 P2 119.7(3) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.1(4) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.9 . . ?
C23 C24 C25 120.2(4) . . ?
C25 C24 H24 119.9 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(4) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.5(4) . . ?
C25 C26 H26 119.7 . . ?
C28 C27 Fe1 68.3(2) . . ?
C28 C27 C31 106.0(3) . . ?
C28 C27 C32 127.0(3) . . ?
C31 C27 Fe1 70.1(2) . . ?
C31 C27 C32 125.9(4) . . ?
C32 C27 Fe1 135.4(3) . . ?
Fe1 C28 H28 123.4 . . ?
C27 C28 Fe1 72.2(2) . . ?
C27 C28 H28 125.4 . . ?
C27 C28 C29 109.3(3) . . ?
C29 C28 Fe1 70.6(2) . . ?
C29 C28 H28 125.4 . . ?
Fe1 C29 H29 122.1 . . ?
C28 C29 Fe1 69.4(2) . . ?
C28 C29 H29 126.2 . . ?
C28 C29 C30 107.6(4) . . ?
C30 C29 Fe1 74.1(2) . . ?
C30 C29 H29 126.2 . . ?
C29 C30 Fe1 66.8(2) . . ?
C29 C30 C36 127.3(4) . . ?
C31 C30 Fe1 68.4(2) . . ?
C31 C30 C29 106.8(4) . . ?
C31 C30 C36 124.1(3) . . ?
C36 C30 Fe1 141.6(3) . . ?
Fe1 C31 H31 122.7 . . ?
C27 C31 Fe1 70.4(2) . . ?
C27 C31 H31 125.0 . . ?
C30 C31 Fe1 73.5(2) . . ?
C30 C31 C27 110.0(3) . . ?
C30 C31 H31 125.0 . . ?
C27 C32 C33 112.1(3) . . ?
C27 C32 C34 106.3(3) . . ?
C27 C32 C35 111.6(3) . . ?
C33 C32 C34 108.3(3) . . ?
C35 C32 C33 109.4(3) . . ?
C35 C32 C34 109.0(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 C37 112.1(3) . . ?
C30 C36 C38 112.2(3) . . ?
C30 C36 C39 107.1(3) . . ?
C38 C36 C37 109.4(3) . . ?
C38 C36 C39 108.6(3) . . ?
C39 C36 C37 107.2(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
P3 Fe2 Cl2 85.80(4) . . ?
P3 Fe2 P4 85.46(4) . . ?
P4 Fe2 Cl2 80.08(4) . . ?
C66 Fe2 Cl2 89.54(11) . . ?
C66 Fe2 P3 125.21(11) . . ?
C66 Fe2 P4 147.00(11) . . ?
C67 Fe2 Cl2 104.18(11) . . ?
C67 Fe2 P3 159.35(11) . . ?
C67 Fe2 P4 113.80(11) . . ?
C67 Fe2 C66 38.79(15) . . ?
C68 Fe2 Cl2 142.33(12) . . ?
C68 Fe2 P3 131.42(11) . . ?
C68 Fe2 P4 105.11(11) . . ?
C68 Fe2 C66 65.58(15) . . ?
C68 Fe2 C67 39.03(16) . . ?
C69 Fe2 Cl2 151.35(11) . . ?
C69 Fe2 P3 97.01(11) . . ?
C69 Fe2 P4 128.52(11) . . ?
C69 Fe2 C66 65.51(14) . . ?
C69 Fe2 C67 65.58(14) . . ?
C69 Fe2 C68 39.62(14) . . ?
C69 Fe2 C70 39.78(16) . . ?
C70 Fe2 Cl2 111.67(12) . . ?
C70 Fe2 P3 94.29(11) . . ?
C70 Fe2 P4 168.22(12) . . ?
C70 Fe2 C66 38.60(15) . . ?
C70 Fe2 C67 65.31(14) . . ?
C70 Fe2 C68 66.40(15) . . ?
H40A C40 H40B 108.0 . . ?
C41 C40 H40A 109.3 . . ?
C41 C40 H40B 109.3 . . ?
C41 C40 P3 111.6(3) . . ?
P3 C40 H40A 109.3 . . ?
P3 C40 H40B 109.3 . . ?
C40 C41 H41A 108.7 . . ?
C40 C41 H41B 108.7 . . ?
C40 C41 P4 114.1(3) . . ?
H41A C41 H41B 107.6 . . ?
P4 C41 H41A 108.7 . . ?
P4 C41 H41B 108.7 . . ?
C40 P3 Fe2 109.76(14) . . ?
C42 P3 Fe2 114.19(13) . . ?
C42 P3 C40 105.42(19) . . ?
C42 P3 C48 101.03(19) . . ?
C48 P3 Fe2 122.39(15) . . ?
C48 P3 C40 102.25(19) . . ?
C43 C42 P3 119.6(3) . . ?
C47 C42 P3 121.8(3) . . ?
C47 C42 C43 118.0(4) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 120.9(4) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.8 . . ?
C43 C44 C45 120.4(4) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.6(4) . . ?
C46 C45 H45 120.2 . . ?
C45 C46 H46 119.8 . . ?
C45 C46 C47 120.4(5) . . ?
C47 C46 H46 119.8 . . ?
C42 C47 H47 119.7 . . ?
C46 C47 C42 120.7(4) . . ?
C46 C47 H47 119.7 . . ?
C49 C48 P3 120.5(3) . . ?
C53 C48 P3 120.8(4) . . ?
C53 C48 C49 118.7(4) . . ?
C48 C49 H49 119.2 . . ?
C48 C49 C50 121.6(4) . . ?
C50 C49 H49 119.2 . . ?
C49 C50 H50 120.7 . . ?
C49 C50 C51 118.6(5) . . ?
C51 C50 H50 120.7 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.3(4) . . ?
C52 C51 H51 119.8 . . ?
C51 C52 H52 119.9 . . ?
C51 C52 C53 120.1(5) . . ?
C53 C52 H52 119.9 . . ?
C48 C53 C52 120.7(5) . . ?
C48 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C41 P4 Fe2 107.36(12) . . ?
C54 P4 Fe2 117.86(13) . . ?
C54 P4 C41 102.25(17) . . ?
C54 P4 C60 99.17(17) . . ?
C60 P4 Fe2 126.75(12) . . ?
C60 P4 C41 99.77(17) . . ?
C55 C54 P4 120.4(3) . . ?
C55 C54 C59 119.9(4) . . ?
C59 C54 P4 119.6(3) . . ?
C54 C55 H55 120.1 . . ?
C54 C55 C56 119.8(4) . . ?
C56 C55 H55 120.1 . . ?
C55 C56 H56 119.7 . . ?
C57 C56 C55 120.6(4) . . ?
C57 C56 H56 119.7 . . ?
C56 C57 H57 120.3 . . ?
C56 C57 C58 119.3(4) . . ?
C58 C57 H57 120.3 . . ?
C57 C58 H58 119.8 . . ?
C59 C58 C57 120.4(4) . . ?
C59 C58 H58 119.8 . . ?
C54 C59 H59 120.1 . . ?
C58 C59 C54 119.9(4) . . ?
C58 C59 H59 120.1 . . ?
C61 C60 P4 122.0(3) . . ?
C65 C60 P4 119.2(3) . . ?
C65 C60 C61 118.8(4) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 C60 120.0(4) . . ?
C62 C61 H61 120.0 . . ?
C61 C62 H62 119.4 . . ?
C63 C62 C61 121.3(4) . . ?
C63 C62 H62 119.4 . . ?
C62 C63 H63 120.7 . . ?
C62 C63 C64 118.5(4) . . ?
C64 C63 H63 120.7 . . ?
C63 C64 H64 119.5 . . ?
C65 C64 C63 121.0(4) . . ?
C65 C64 H64 119.5 . . ?
C60 C65 H65 119.8 . . ?
C64 C65 C60 120.4(4) . . ?
C64 C65 H65 119.8 . . ?
C67 C66 Fe2 69.5(2) . . ?
C67 C66 C71 126.1(4) . . ?
C70 C66 Fe2 68.7(2) . . ?
C70 C66 C67 107.5(3) . . ?
C70 C66 C71 125.8(4) . . ?
C71 C66 Fe2 134.1(3) . . ?
Fe2 C67 H67 124.1 . . ?
C66 C67 Fe2 71.7(2) . . ?
C66 C67 H67 125.4 . . ?
C68 C67 Fe2 70.4(2) . . ?
C68 C67 C66 109.3(3) . . ?
C68 C67 H67 125.4 . . ?
C67 C68 Fe2 70.5(2) . . ?
C67 C68 C69 106.4(3) . . ?
C67 C68 C75 124.2(3) . . ?
C69 C68 Fe2 68.5(2) . . ?
C69 C68 C75 127.7(4) . . ?
C75 C68 Fe2 137.3(3) . . ?
Fe2 C69 H69 123.1 . . ?
C68 C69 Fe2 71.9(2) . . ?
C68 C69 H69 125.7 . . ?
C70 C69 Fe2 71.0(2) . . ?
C70 C69 C68 108.7(3) . . ?
C70 C69 H69 125.7 . . ?
Fe2 C70 H70 123.7 . . ?
C66 C70 Fe2 72.7(2) . . ?
C66 C70 C69 108.1(3) . . ?
C66 C70 H70 125.9 . . ?
C69 C70 Fe2 69.2(2) . . ?
C69 C70 H70 125.9 . . ?
C66 C71 C72 113.1(4) . . ?
C66 C71 C73 105.6(3) . . ?
C66 C71 C74 111.1(4) . . ?
C72 C71 C73 108.6(4) . . ?
C74 C71 C72 110.1(4) . . ?
C74 C71 C73 108.2(4) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C71 C73 H73A 109.5 . . ?
C71 C73 H73B 109.5 . . ?
C71 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C71 C74 H74A 109.5 . . ?
C71 C74 H74B 109.5 . . ?
C71 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C68 C75 C76 111.2(3) . . ?
C68 C75 C77 111.6(3) . . ?
C68 C75 C78 106.0(3) . . ?
C76 C75 C77 110.4(3) . . ?
C76 C75 C78 108.8(3) . . ?
C77 C75 C78 108.6(3) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?

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
Fe1 P1 C3 C4 127.4(3) . . . . ?
Fe1 P1 C3 C8 -52.7(3) . . . . ?
Fe1 P1 C9 C10 -14.6(3) . . . . ?
Fe1 P1 C9 C14 162.6(3) . . . . ?
Fe1 P2 C15 C16 90.9(3) . . . . ?
Fe1 P2 C15 C20 -90.1(3) . . . . ?
Fe1 P2 C21 C22 -36.6(3) . . . . ?
Fe1 P2 C21 C26 149.0(3) . . . . ?
Fe1 C27 C28 C29 -61.2(3) . . . . ?
Fe1 C27 C31 C30 63.2(3) . . . . ?
Fe1 C27 C32 C33 75.6(5) . . . . ?
Fe1 C27 C32 C34 -166.3(3) . . . . ?
Fe1 C27 C32 C35 -47.5(5) . . . . ?
Fe1 C28 C29 C30 -64.7(3) . . . . ?
Fe1 C29 C30 C31 -56.7(3) . . . . ?
Fe1 C29 C30 C36 138.2(4) . . . . ?
Fe1 C30 C31 C27 -61.3(3) . . . . ?
Fe1 C30 C36 C37 87.4(5) . . . . ?
Fe1 C30 C36 C38 -36.2(6) . . . . ?
Fe1 C30 C36 C39 -155.3(4) . . . . ?
C1 C2 P2 Fe1 -53.0(3) . . . . ?
C1 C2 P2 C15 177.4(3) . . . . ?
C1 C2 P2 C21 75.6(3) . . . . ?
C1 P1 C3 C4 -113.6(3) . . . . ?
C1 P1 C3 C8 66.3(3) . . . . ?
C1 P1 C9 C10 -134.8(3) . . . . ?
C1 P1 C9 C14 42.3(4) . . . . ?
C2 C1 P1 Fe1 -19.7(3) . . . . ?
C2 C1 P1 C3 -147.5(3) . . . . ?
C2 C1 P1 C9 106.6(3) . . . . ?
C2 P2 C15 C16 -149.6(3) . . . . ?
C2 P2 C15 C20 29.3(4) . . . . ?
C2 P2 C21 C22 -155.5(3) . . . . ?
C2 P2 C21 C26 30.2(3) . . . . ?
P1 C1 C2 P2 44.6(3) . . . . ?
P1 C3 C4 C5 179.7(3) . . . . ?
P1 C3 C8 C7 -179.5(3) . . . . ?
P1 C9 C10 C11 177.0(3) . . . . ?
P1 C9 C14 C13 -176.6(3) . . . . ?
C3 P1 C9 C10 123.3(3) . . . . ?
C3 P1 C9 C14 -59.6(3) . . . . ?
C3 C4 C5 C6 0.0(6) . . . . ?
C4 C3 C8 C7 0.5(6) . . . . ?
C4 C5 C6 C7 0.0(6) . . . . ?
C5 C6 C7 C8 0.3(6) . . . . ?
C6 C7 C8 C3 -0.5(6) . . . . ?
C8 C3 C4 C5 -0.2(6) . . . . ?
C9 P1 C3 C4 -8.8(4) . . . . ?
C9 P1 C3 C8 171.1(3) . . . . ?
C9 C10 C11 C12 0.2(6) . . . . ?
C10 C9 C14 C13 0.6(6) . . . . ?
C10 C11 C12 C13 -0.5(6) . . . . ?
C11 C12 C13 C14 0.9(6) . . . . ?
C12 C13 C14 C9 -0.9(6) . . . . ?
C14 C9 C10 C11 -0.2(5) . . . . ?
P2 C15 C16 C17 178.5(3) . . . . ?
P2 C15 C20 C19 -177.2(3) . . . . ?
P2 C21 C22 C23 -171.6(3) . . . . ?
P2 C21 C26 C25 172.0(3) . . . . ?
C15 P2 C21 C22 98.7(3) . . . . ?
C15 P2 C21 C26 -75.6(3) . . . . ?
C15 C16 C17 C18 -0.9(6) . . . . ?
C16 C15 C20 C19 1.8(6) . . . . ?
C16 C17 C18 C19 1.1(6) . . . . ?
C17 C18 C19 C20 0.2(7) . . . . ?
C18 C19 C20 C15 -1.7(7) . . . . ?
C20 C15 C16 C17 -0.5(6) . . . . ?
C21 P2 C15 C16 -43.8(3) . . . . ?
C21 P2 C15 C20 135.2(3) . . . . ?
C21 C22 C23 C24 -0.6(6) . . . . ?
C22 C21 C26 C25 -2.5(6) . . . . ?
C22 C23 C24 C25 -2.0(6) . . . . ?
C23 C24 C25 C26 2.3(6) . . . . ?
C24 C25 C26 C21 0.0(6) . . . . ?
C26 C21 C22 C23 2.8(5) . . . . ?
C27 C28 C29 Fe1 62.2(3) . . . . ?
C27 C28 C29 C30 -2.5(4) . . . . ?
C28 C27 C31 Fe1 -59.2(2) . . . . ?
C28 C27 C31 C30 4.0(4) . . . . ?
C28 C27 C32 C33 171.7(4) . . . . ?
C28 C27 C32 C34 -70.2(5) . . . . ?
C28 C27 C32 C35 48.6(5) . . . . ?
C28 C29 C30 Fe1 61.6(2) . . . . ?
C28 C29 C30 C31 4.9(4) . . . . ?
C28 C29 C30 C36 -160.2(4) . . . . ?
C29 C30 C31 Fe1 55.7(3) . . . . ?
C29 C30 C31 C27 -5.6(4) . . . . ?
C29 C30 C36 C37 -12.0(5) . . . . ?
C29 C30 C36 C38 -135.7(4) . . . . ?
C29 C30 C36 C39 105.3(4) . . . . ?
C31 C27 C28 Fe1 60.3(2) . . . . ?
C31 C27 C28 C29 -0.9(4) . . . . ?
C31 C27 C32 C33 -22.1(5) . . . . ?
C31 C27 C32 C34 96.0(4) . . . . ?
C31 C27 C32 C35 -145.2(4) . . . . ?
C31 C30 C36 C37 -174.7(3) . . . . ?
C31 C30 C36 C38 61.7(5) . . . . ?
C31 C30 C36 C39 -57.4(5) . . . . ?
C32 C27 C28 Fe1 -131.3(4) . . . . ?
C32 C27 C28 C29 167.5(4) . . . . ?
C32 C27 C31 Fe1 132.2(4) . . . . ?
C32 C27 C31 C30 -164.5(4) . . . . ?
C36 C30 C31 Fe1 -138.6(4) . . . . ?
C36 C30 C31 C27 160.1(3) . . . . ?
Fe2 P3 C42 C43 -93.8(3) . . . . ?
Fe2 P3 C42 C47 76.7(3) . . . . ?
Fe2 P3 C48 C49 -13.4(4) . . . . ?
Fe2 P3 C48 C53 170.5(3) . . . . ?
Fe2 P4 C54 C55 19.4(4) . . . . ?
Fe2 P4 C54 C59 -162.9(3) . . . . ?
Fe2 P4 C60 C61 -108.7(3) . . . . ?
Fe2 P4 C60 C65 72.8(3) . . . . ?
Fe2 C66 C67 C68 -60.7(3) . . . . ?
Fe2 C66 C70 C69 60.5(2) . . . . ?
Fe2 C66 C71 C72 57.0(5) . . . . ?
Fe2 C66 C71 C73 175.5(3) . . . . ?
Fe2 C66 C71 C74 -67.4(5) . . . . ?
Fe2 C67 C68 C69 -59.4(2) . . . . ?
Fe2 C67 C68 C75 134.6(4) . . . . ?
Fe2 C68 C69 C70 -61.8(2) . . . . ?
Fe2 C68 C75 C76 59.6(5) . . . . ?
Fe2 C68 C75 C77 -64.2(5) . . . . ?
Fe2 C68 C75 C78 177.7(3) . . . . ?
Fe2 C69 C70 C66 -62.7(2) . . . . ?
C40 C41 P4 Fe2 -23.1(3) . . . . ?
C40 C41 P4 C54 -147.8(3) . . . . ?
C40 C41 P4 C60 110.5(3) . . . . ?
C40 P3 C42 C43 145.7(3) . . . . ?
C40 P3 C42 C47 -43.8(4) . . . . ?
C40 P3 C48 C49 109.8(3) . . . . ?
C40 P3 C48 C53 -66.3(4) . . . . ?
C41 C40 P3 Fe2 23.6(3) . . . . ?
C41 C40 P3 C42 147.0(3) . . . . ?
C41 C40 P3 C48 -107.8(3) . . . . ?
C41 P4 C54 C55 136.8(3) . . . . ?
C41 P4 C54 C59 -45.5(3) . . . . ?
C41 P4 C60 C61 130.9(3) . . . . ?
C41 P4 C60 C65 -47.6(3) . . . . ?
P3 C40 C41 P4 0.3(4) . . . . ?
P3 C42 C43 C44 171.2(3) . . . . ?
P3 C42 C47 C46 -171.0(3) . . . . ?
P3 C48 C49 C50 -177.1(3) . . . . ?
P3 C48 C53 C52 177.1(3) . . . . ?
C42 P3 C48 C49 -141.6(3) . . . . ?
C42 P3 C48 C53 42.3(4) . . . . ?
C42 C43 C44 C45 -0.4(7) . . . . ?
C43 C42 C47 C46 -0.4(6) . . . . ?
C43 C44 C45 C46 0.5(7) . . . . ?
C44 C45 C46 C47 -0.5(7) . . . . ?
C45 C46 C47 C42 0.5(7) . . . . ?
C47 C42 C43 C44 0.3(6) . . . . ?
C48 P3 C42 C43 39.5(4) . . . . ?
C48 P3 C42 C47 -150.0(3) . . . . ?
C48 C49 C50 C51 0.2(6) . . . . ?
C49 C48 C53 C52 0.9(6) . . . . ?
C49 C50 C51 C52 0.5(7) . . . . ?
C50 C51 C52 C53 -0.4(7) . . . . ?
C51 C52 C53 C48 -0.3(6) . . . . ?
C53 C48 C49 C50 -0.9(6) . . . . ?
P4 C54 C55 C56 175.6(3) . . . . ?
P4 C54 C59 C58 -176.9(3) . . . . ?
P4 C60 C61 C62 -179.2(3) . . . . ?
P4 C60 C65 C64 179.3(3) . . . . ?
C54 P4 C60 C61 26.7(3) . . . . ?
C54 P4 C60 C65 -151.9(3) . . . . ?
C54 C55 C56 C57 1.7(6) . . . . ?
C55 C54 C59 C58 0.8(6) . . . . ?
C55 C56 C57 C58 0.1(6) . . . . ?
C56 C57 C58 C59 -1.4(6) . . . . ?
C57 C58 C59 C54 0.9(6) . . . . ?
C59 C54 C55 C56 -2.1(6) . . . . ?
C60 P4 C54 C55 -121.0(3) . . . . ?
C60 P4 C54 C59 56.7(3) . . . . ?
C60 C61 C62 C63 0.7(6) . . . . ?
C61 C60 C65 C64 0.7(6) . . . . ?
C61 C62 C63 C64 -0.7(6) . . . . ?
C62 C63 C64 C65 0.7(6) . . . . ?
C63 C64 C65 C60 -0.7(6) . . . . ?
C65 C60 C61 C62 -0.7(5) . . . . ?
C66 C67 C68 Fe2 61.5(3) . . . . ?
C66 C67 C68 C69 2.1(4) . . . . ?
C66 C67 C68 C75 -163.9(3) . . . . ?
C67 C66 C70 Fe2 -58.9(2) . . . . ?
C67 C66 C70 C69 1.6(4) . . . . ?
C67 C66 C71 C72 152.9(4) . . . . ?
C67 C66 C71 C73 -88.6(5) . . . . ?
C67 C66 C71 C74 28.5(5) . . . . ?
C67 C68 C69 Fe2 60.7(2) . . . . ?
C67 C68 C69 C70 -1.1(4) . . . . ?
C67 C68 C75 C76 -38.7(5) . . . . ?
C67 C68 C75 C77 -162.5(3) . . . . ?
C67 C68 C75 C78 79.4(4) . . . . ?
C68 C69 C70 Fe2 62.4(2) . . . . ?
C68 C69 C70 C66 -0.4(4) . . . . ?
C69 C68 C75 C76 158.4(4) . . . . ?
C69 C68 C75 C77 34.6(5) . . . . ?
C69 C68 C75 C78 -83.5(5) . . . . ?
C70 C66 C67 Fe2 58.3(2) . . . . ?
C70 C66 C67 C68 -2.3(4) . . . . ?
C70 C66 C71 C72 -37.4(5) . . . . ?
C70 C66 C71 C73 81.2(5) . . . . ?
C70 C66 C71 C74 -161.7(4) . . . . ?
C71 C66 C67 Fe2 -130.3(4) . . . . ?
C71 C66 C67 C68 169.0(3) . . . . ?
C71 C66 C70 Fe2 129.8(4) . . . . ?
C71 C66 C70 C69 -169.7(3) . . . . ?
C75 C68 C69 Fe2 -133.9(4) . . . . ?
C75 C68 C69 C70 164.3(4) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-7 7 -14 0.0666 -7.0000 7.0000 -14.0000 0.6486 -0.1022 -0.8054
-7 -1 -14 0.0810 -7.0000 -1.0000 -14.0000 -0.4753 0.0752 -0.8360
1 -7 1 0.0689 1.0000 -7.0000 1.0000 -0.9614 0.1354 0.0398
7 -7 12 0.0927 7.0000 -7.0000 12.0000 -0.7000 0.0777 0.7009
-28 -1 4 0.0157 -28.0000 -1.0000 4.0000 0.0626 0.9691 -0.1987
28 1 -4 0.0027 28.0000 1.0000 -4.0000 -0.0626 -0.9691 0.1987
7 4 9 0.0492 7.0000 4.0000 9.0000 0.7683 -0.2030 0.5864

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1Br
_database_code_depnum_ccdc_archive 'CCDC 1049720'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

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

 Highly disordered lattice solvent molecules (264 electrons per unit cell)
were accounted for using the PLATON SQUEEZE procedure (P. v.d. Sluis &
A.L. Spek, Acta Cryst. 1990, A46, 194-201). The total volume of the void
was 936 Å**3, equating to 0.825 molecules of THF per 
molecule in the unit cell. Although solvent atoms were not included in the 
refinement model they are included in the formulae and in the calculation
of the formula weight, density, mu, F(000), etc. 
;

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.679 0.250 234 66 '1.65(C4 H8 O)'
2 1.000 0.179 0.250 234 66 '1.65(C4 H8 O)'
3 0.500 0.321 0.750 233 66 '1.65(C4 H8 O)'
4 1.000 0.821 0.750 233 66 '1.65(C4 H8 O)'
_platon_squeeze_details          
;
;


_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C31 H29 Br Fe P2, 0.825(C4 H8 O)'
_chemical_formula_sum            'C32.65 H35.60 Br Fe O0.82 P2'
_chemical_formula_weight         638.91

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

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

_cell_length_a                   29.199(2)
_cell_length_b                   8.8743(4)
_cell_length_c                   26.669(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 121.904(11)
_cell_angle_gamma                90.00
_cell_volume                     5866.6(7)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    6492
_cell_measurement_theta_min      3.56
_cell_measurement_theta_max      74.67


_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.0239
_exptl_crystal_size_mid          0.0693
_exptl_crystal_size_max          0.1713
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.447
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2633
_exptl_absorpt_coefficient_mu    6.923
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;


_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            21023
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_sigmaI/netI    0.0382
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         3.57
_diffrn_reflns_theta_max         74.85
_reflns_number_total             5864
_reflns_number_gt                4899
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer (Allen et al., 2004); PLATON (Spek, 2009)'




_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0288P)²+27.9708P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5864
_refine_ls_number_parameters     316
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.0980
_refine_ls_wR_factor_gt          0.0948
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.543178(14) 0.29792(4) 0.549684(15) 0.02104(10) Uani 1 1 d . . .
Fe1 Fe 0.61640(2) 0.31140(6) 0.52970(2) 0.01683(12) Uani 1 1 d . . .
C1 C 0.57381(15) -0.0408(4) 0.48482(15) 0.0225(7) Uani 1 1 d . . .
H1A H 0.5377 -0.0825 0.4664 0.027 Uiso 1 1 calc R . .
H1B H 0.5947 -0.1046 0.4747 0.027 Uiso 1 1 calc R . .
C2 C 0.60017(14) -0.0382(4) 0.55245(15) 0.0217(7) Uani 1 1 d . . .
H2A H 0.6161 -0.1356 0.5690 0.026 Uiso 1 1 calc R . .
H2B H 0.5731 -0.0172 0.5621 0.026 Uiso 1 1 calc R . .
P1 P 0.57030(3) 0.15389(9) 0.45649(4) 0.01756(18) Uani 1 1 d . . .
C3 C 0.49852(14) 0.1876(4) 0.40315(15) 0.0204(7) Uani 1 1 d . . .
C4 C 0.47722(16) 0.3308(4) 0.39720(16) 0.0279(8) Uani 1 1 d . . .
H4 H 0.4984 0.4071 0.4230 0.033 Uiso 1 1 calc R . .
C5 C 0.42415(16) 0.3604(5) 0.35259(17) 0.0324(9) Uani 1 1 d . . .
H5 H 0.4103 0.4572 0.3481 0.039 Uiso 1 1 calc R . .
C6 C 0.39165(16) 0.2467(5) 0.31468(16) 0.0300(9) Uani 1 1 d . . .
H6 H 0.3562 0.2671 0.2850 0.036 Uiso 1 1 calc R . .
C7 C 0.41226(15) 0.1032(4) 0.32120(15) 0.0253(8) Uani 1 1 d . . .
H7 H 0.3904 0.0262 0.2965 0.030 Uiso 1 1 calc R . .
C8 C 0.46578(15) 0.0731(4) 0.36475(15) 0.0234(7) Uani 1 1 d . . .
H8 H 0.4798 -0.0232 0.3683 0.028 Uiso 1 1 calc R . .
C9 C 0.59471(14) 0.1316(4) 0.40576(15) 0.0228(7) Uani 1 1 d . . .
C10 C 0.64593(15) 0.0723(4) 0.42695(16) 0.0244(7) Uani 1 1 d . . .
H10 H 0.6670 0.0426 0.4662 0.029 Uiso 1 1 calc R . .
C11 C 0.66583(16) 0.0571(4) 0.39006(17) 0.0271(8) Uani 1 1 d . . .
H11 H 0.6997 0.0148 0.4046 0.032 Uiso 1 1 calc R . .
C12 C 0.63591(17) 0.1038(6) 0.33237(18) 0.0406(11) Uani 1 1 d . . .
H12 H 0.6489 0.0909 0.3075 0.049 Uiso 1 1 calc R . .
C13 C 0.58613(19) 0.1703(8) 0.31158(19) 0.0603(17) Uani 1 1 d . . .
H13 H 0.5664 0.2069 0.2731 0.072 Uiso 1 1 calc R . .
C14 C 0.56567(17) 0.1823(7) 0.34769(18) 0.0464(13) Uani 1 1 d . . .
H14 H 0.5318 0.2252 0.3329 0.056 Uiso 1 1 calc R . .
P2 P 0.65255(3) 0.10878(9) 0.58384(4) 0.01761(18) Uani 1 1 d . . .
C15 C 0.67737(13) 0.1163(4) 0.66338(14) 0.0186(7) Uani 1 1 d . . .
C16 C 0.66190(14) 0.2349(4) 0.68546(15) 0.0224(7) Uani 1 1 d . . .
H16 H 0.6392 0.3097 0.6600 0.027 Uiso 1 1 calc R . .
C17 C 0.68006(15) 0.2427(4) 0.74524(16) 0.0244(7) Uani 1 1 d . . .
H17 H 0.6689 0.3212 0.7594 0.029 Uiso 1 1 calc R . .
C18 C 0.71490(15) 0.1334(4) 0.78381(16) 0.0256(8) Uani 1 1 d . . .
H18 H 0.7275 0.1390 0.8239 0.031 Uiso 1 1 calc R . .
C19 C 0.73078(16) 0.0159(5) 0.76218(17) 0.0304(8) Uani 1 1 d . . .
H19 H 0.7542 -0.0575 0.7879 0.036 Uiso 1 1 calc R . .
C20 C 0.71195(15) 0.0069(4) 0.70225(16) 0.0266(8) Uani 1 1 d . . .
H20 H 0.7226 -0.0729 0.6881 0.032 Uiso 1 1 calc R . .
C21 C 0.71022(14) 0.0176(4) 0.58605(15) 0.0218(7) Uani 1 1 d . . .
C22 C 0.75868(17) 0.0934(5) 0.6084(2) 0.0347(9) Uani 1 1 d . . .
H22 H 0.7622 0.1902 0.6234 0.042 Uiso 1 1 calc R . .
C23 C 0.80226(19) 0.0271(5) 0.6089(2) 0.0461(12) Uani 1 1 d . . .
H23 H 0.8343 0.0803 0.6238 0.055 Uiso 1 1 calc R . .
C24 C 0.79787(19) -0.1168(5) 0.5875(2) 0.0393(10) Uani 1 1 d . . .
H24 H 0.8269 -0.1611 0.5878 0.047 Uiso 1 1 calc R . .
C25 C 0.75034(17) -0.1944(4) 0.56551(18) 0.0321(9) Uani 1 1 d . . .
H25 H 0.7472 -0.2914 0.5508 0.039 Uiso 1 1 calc R . .
C26 C 0.70709(16) -0.1291(4) 0.56506(16) 0.0251(8) Uani 1 1 d . . .
H26 H 0.6753 -0.1837 0.5506 0.030 Uiso 1 1 calc R . .
C27 C 0.64453(16) 0.5220(4) 0.57052(16) 0.0242(8) Uani 1 1 d . . .
H27 H 0.6432 0.5580 0.6025 0.029 Uiso 1 1 calc R . .
C28 C 0.68695(14) 0.4378(4) 0.57346(16) 0.0222(7) Uani 1 1 d . . .
H28 H 0.7186 0.4091 0.6079 0.027 Uiso 1 1 calc R . .
C29 C 0.67299(15) 0.4042(4) 0.51465(16) 0.0241(7) Uani 1 1 d . . .
H29 H 0.6936 0.3491 0.5039 0.029 Uiso 1 1 calc R . .
C30 C 0.62165(16) 0.4703(4) 0.47542(16) 0.0278(8) Uani 1 1 d . . .
H30 H 0.6030 0.4671 0.4344 0.033 Uiso 1 1 calc R . .
C31 C 0.60393(16) 0.5418(4) 0.50952(17) 0.0270(8) Uani 1 1 d . . .
H31 H 0.5715 0.5929 0.4948 0.032 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.4647(6) . ?
Fe1 C29 2.066(3) . ?
Fe1 C28 2.079(3) . ?
Fe1 C30 2.084(3) . ?
Fe1 C31 2.097(3) . ?
Fe1 C27 2.099(3) . ?
Fe1 P1 2.1909(10) . ?
Fe1 P2 2.1958(10) . ?
C1 C2 1.542(5) . ?
C1 P1 1.867(4) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 P2 1.841(4) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
P1 C3 1.832(4) . ?
P1 C9 1.843(3) . ?
C3 C4 1.386(5) . ?
C3 C8 1.400(5) . ?
C4 C5 1.392(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.388(6) . ?
C5 H5 0.9300 . ?
C6 C7 1.380(6) . ?
C6 H6 0.9300 . ?
C7 C8 1.394(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C14 1.390(5) . ?
C9 C10 1.393(5) . ?
C10 C11 1.388(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.372(6) . ?
C11 H11 0.9300 . ?
C12 C13 1.384(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.380(6) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
P2 C21 1.841(4) . ?
P2 C15 1.845(3) . ?
C15 C20 1.389(5) . ?
C15 C16 1.393(5) . ?
C16 C17 1.391(5) . ?
C16 H16 0.9300 . ?
C17 C18 1.389(5) . ?
C17 H17 0.9300 . ?
C18 C19 1.385(5) . ?
C18 H18 0.9300 . ?
C19 C20 1.391(5) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.385(5) . ?
C21 C26 1.401(5) . ?
C22 C23 1.395(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.378(7) . ?
C23 H23 0.9300 . ?
C24 C25 1.373(6) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(5) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.413(5) . ?
C27 C31 1.430(5) . ?
C27 H27 0.9300 . ?
C28 C29 1.428(5) . ?
C28 H28 0.9300 . ?
C29 C30 1.424(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.412(5) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?

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
C29 Fe1 C28 40.30(14) . . ?
C29 Fe1 C30 40.15(15) . . ?
C28 Fe1 C30 67.05(14) . . ?
C29 Fe1 C31 67.04(15) . . ?
C28 Fe1 C31 66.68(14) . . ?
C30 Fe1 C31 39.48(15) . . ?
C29 Fe1 C27 67.19(14) . . ?
C28 Fe1 C27 39.52(14) . . ?
C30 Fe1 C27 66.77(14) . . ?
C31 Fe1 C27 39.85(15) . . ?
C29 Fe1 P1 105.00(11) . . ?
C28 Fe1 P1 143.55(10) . . ?
C30 Fe1 P1 92.80(11) . . ?
C31 Fe1 P1 116.86(11) . . ?
C27 Fe1 P1 156.61(11) . . ?
C29 Fe1 P2 107.35(11) . . ?
C28 Fe1 P2 94.78(10) . . ?
C30 Fe1 P2 145.58(12) . . ?
C31 Fe1 P2 157.72(11) . . ?
C27 Fe1 P2 117.88(11) . . ?
P1 Fe1 P2 85.36(4) . . ?
C29 Fe1 Br1 159.30(11) . . ?
C28 Fe1 Br1 128.33(10) . . ?
C30 Fe1 Br1 125.01(12) . . ?
C31 Fe1 Br1 92.86(11) . . ?
C27 Fe1 Br1 94.43(10) . . ?
P1 Fe1 Br1 88.12(3) . . ?
P2 Fe1 Br1 89.34(3) . . ?
C2 C1 P1 110.3(2) . . ?
C2 C1 H1A 109.6 . . ?
P1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
P1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 P2 108.9(2) . . ?
C1 C2 H2A 109.9 . . ?
P2 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
P2 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C3 P1 C9 100.09(15) . . ?
C3 P1 C1 105.13(16) . . ?
C9 P1 C1 103.77(16) . . ?
C3 P1 Fe1 119.98(12) . . ?
C9 P1 Fe1 115.40(12) . . ?
C1 P1 Fe1 110.69(11) . . ?
C4 C3 C8 119.3(3) . . ?
C4 C3 P1 119.9(3) . . ?
C8 C3 P1 120.5(3) . . ?
C3 C4 C5 120.0(4) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C7 C6 C5 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.3(3) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 120.1(3) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C14 C9 C10 117.8(3) . . ?
C14 C9 P1 122.6(3) . . ?
C10 C9 P1 119.4(3) . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.6 . . ?
C9 C10 H10 119.6 . . ?
C12 C11 C10 120.6(4) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.3(4) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.2(4) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 121.2(4) . . ?
C13 C14 H14 119.4 . . ?
C9 C14 H14 119.4 . . ?
C2 P2 C21 103.25(17) . . ?
C2 P2 C15 106.02(15) . . ?
C21 P2 C15 100.50(16) . . ?
C2 P2 Fe1 106.62(12) . . ?
C21 P2 Fe1 119.64(11) . . ?
C15 P2 Fe1 119.11(11) . . ?
C20 C15 C16 118.9(3) . . ?
C20 C15 P2 121.4(3) . . ?
C16 C15 P2 119.7(3) . . ?
C17 C16 C15 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.4(4) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C15 C20 C19 120.5(3) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 C26 117.3(3) . . ?
C22 C21 P2 120.6(3) . . ?
C26 C21 P2 122.0(3) . . ?
C21 C22 C23 121.2(4) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 120.2(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C25 C24 C23 119.6(4) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 120.4(4) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 121.3(4) . . ?
C25 C26 H26 119.4 . . ?
C21 C26 H26 119.4 . . ?
C28 C27 C31 107.7(3) . . ?
C28 C27 Fe1 69.47(19) . . ?
C31 C27 Fe1 70.0(2) . . ?
C28 C27 H27 126.2 . . ?
C31 C27 H27 126.2 . . ?
Fe1 C27 H27 126.0 . . ?
C27 C28 C29 108.5(3) . . ?
C27 C28 Fe1 71.0(2) . . ?
C29 C28 Fe1 69.4(2) . . ?
C27 C28 H28 125.8 . . ?
C29 C28 H28 125.8 . . ?
Fe1 C28 H28 125.4 . . ?
C30 C29 C28 107.4(3) . . ?
C30 C29 Fe1 70.6(2) . . ?
C28 C29 Fe1 70.3(2) . . ?
C30 C29 H29 126.3 . . ?
C28 C29 H29 126.3 . . ?
Fe1 C29 H29 124.4 . . ?
C31 C30 C29 108.3(3) . . ?
C31 C30 Fe1 70.7(2) . . ?
C29 C30 Fe1 69.3(2) . . ?
C31 C30 H30 125.9 . . ?
C29 C30 H30 125.9 . . ?
Fe1 C30 H30 125.7 . . ?
C30 C31 C27 108.2(3) . . ?
C30 C31 Fe1 69.8(2) . . ?
C27 C31 Fe1 70.2(2) . . ?
C30 C31 H31 125.9 . . ?
C27 C31 H31 125.9 . . ?
Fe1 C31 H31 125.7 . . ?

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 C1 C2 P2 -34.8(3) . . . . ?
C2 C1 P1 C3 -121.6(2) . . . . ?
C2 C1 P1 C9 133.8(3) . . . . ?
C2 C1 P1 Fe1 9.4(3) . . . . ?
C29 Fe1 P1 C3 -115.42(16) . . . . ?
C28 Fe1 P1 C3 -130.4(2) . . . . ?
C30 Fe1 P1 C3 -76.60(17) . . . . ?
C31 Fe1 P1 C3 -43.89(17) . . . . ?
C27 Fe1 P1 C3 -48.5(3) . . . . ?
P2 Fe1 P1 C3 137.84(13) . . . . ?
Br1 Fe1 P1 C3 48.36(12) . . . . ?
C29 Fe1 P1 C9 4.45(17) . . . . ?
C28 Fe1 P1 C9 -10.5(2) . . . . ?
C30 Fe1 P1 C9 43.26(18) . . . . ?
C31 Fe1 P1 C9 75.97(18) . . . . ?
C27 Fe1 P1 C9 71.4(3) . . . . ?
P2 Fe1 P1 C9 -102.29(14) . . . . ?
Br1 Fe1 P1 C9 168.22(13) . . . . ?
C29 Fe1 P1 C1 121.90(17) . . . . ?
C28 Fe1 P1 C1 106.9(2) . . . . ?
C30 Fe1 P1 C1 160.71(17) . . . . ?
C31 Fe1 P1 C1 -166.58(17) . . . . ?
C27 Fe1 P1 C1 -171.2(3) . . . . ?
P2 Fe1 P1 C1 15.16(13) . . . . ?
Br1 Fe1 P1 C1 -74.33(12) . . . . ?
C9 P1 C3 C4 -107.1(3) . . . . ?
C1 P1 C3 C4 145.5(3) . . . . ?
Fe1 P1 C3 C4 20.2(3) . . . . ?
C9 P1 C3 C8 67.5(3) . . . . ?
C1 P1 C3 C8 -39.9(3) . . . . ?
Fe1 P1 C3 C8 -165.2(2) . . . . ?
C8 C3 C4 C5 -1.4(5) . . . . ?
P1 C3 C4 C5 173.3(3) . . . . ?
C3 C4 C5 C6 1.6(6) . . . . ?
C4 C5 C6 C7 -0.2(6) . . . . ?
C5 C6 C7 C8 -1.5(5) . . . . ?
C6 C7 C8 C3 1.7(5) . . . . ?
C4 C3 C8 C7 -0.3(5) . . . . ?
P1 C3 C8 C7 -174.9(3) . . . . ?
C3 P1 C9 C14 18.6(4) . . . . ?
C1 P1 C9 C14 127.1(4) . . . . ?
Fe1 P1 C9 C14 -111.7(4) . . . . ?
C3 P1 C9 C10 -166.4(3) . . . . ?
C1 P1 C9 C10 -58.0(3) . . . . ?
Fe1 P1 C9 C10 63.3(3) . . . . ?
C14 C9 C10 C11 -3.5(6) . . . . ?
P1 C9 C10 C11 -178.7(3) . . . . ?
C9 C10 C11 C12 1.7(6) . . . . ?
C10 C11 C12 C13 1.8(7) . . . . ?
C11 C12 C13 C14 -3.3(9) . . . . ?
C12 C13 C14 C9 1.4(9) . . . . ?
C10 C9 C14 C13 2.0(8) . . . . ?
P1 C9 C14 C13 177.0(5) . . . . ?
C1 C2 P2 C21 -80.0(3) . . . . ?
C1 C2 P2 C15 174.8(2) . . . . ?
C1 C2 P2 Fe1 47.0(3) . . . . ?
C29 Fe1 P2 C2 -136.75(16) . . . . ?
C28 Fe1 P2 C2 -175.88(15) . . . . ?
C30 Fe1 P2 C2 -120.6(2) . . . . ?
C31 Fe1 P2 C2 151.6(3) . . . . ?
C27 Fe1 P2 C2 150.36(16) . . . . ?
P1 Fe1 P2 C2 -32.46(12) . . . . ?
Br1 Fe1 P2 C2 55.70(11) . . . . ?
C29 Fe1 P2 C21 -20.32(18) . . . . ?
C28 Fe1 P2 C21 -59.45(17) . . . . ?
C30 Fe1 P2 C21 -4.2(2) . . . . ?
C31 Fe1 P2 C21 -91.9(3) . . . . ?
C27 Fe1 P2 C21 -93.21(18) . . . . ?
P1 Fe1 P2 C21 83.97(14) . . . . ?
Br1 Fe1 P2 C21 172.13(14) . . . . ?
C29 Fe1 P2 C15 103.53(16) . . . . ?
C28 Fe1 P2 C15 64.39(16) . . . . ?
C30 Fe1 P2 C15 119.6(2) . . . . ?
C31 Fe1 P2 C15 31.9(3) . . . . ?
C27 Fe1 P2 C15 30.64(17) . . . . ?
P1 Fe1 P2 C15 -152.19(13) . . . . ?
Br1 Fe1 P2 C15 -64.02(13) . . . . ?
C2 P2 C15 C20 76.0(3) . . . . ?
C21 P2 C15 C20 -31.2(3) . . . . ?
Fe1 P2 C15 C20 -163.9(3) . . . . ?
C2 P2 C15 C16 -104.8(3) . . . . ?
C21 P2 C15 C16 148.0(3) . . . . ?
Fe1 P2 C15 C16 15.2(3) . . . . ?
C20 C15 C16 C17 -0.9(5) . . . . ?
P2 C15 C16 C17 179.9(3) . . . . ?
C15 C16 C17 C18 1.4(5) . . . . ?
C16 C17 C18 C19 -0.8(6) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C16 C15 C20 C19 0.0(5) . . . . ?
P2 C15 C20 C19 179.1(3) . . . . ?
C18 C19 C20 C15 0.6(6) . . . . ?
C2 P2 C21 C22 -178.9(3) . . . . ?
C15 P2 C21 C22 -69.5(3) . . . . ?
Fe1 P2 C21 C22 63.0(3) . . . . ?
C2 P2 C21 C26 1.7(3) . . . . ?
C15 P2 C21 C26 111.1(3) . . . . ?
Fe1 P2 C21 C26 -116.5(3) . . . . ?
C26 C21 C22 C23 1.2(6) . . . . ?
P2 C21 C22 C23 -178.3(4) . . . . ?
C21 C22 C23 C24 -0.6(7) . . . . ?
C22 C23 C24 C25 0.1(7) . . . . ?
C23 C24 C25 C26 -0.3(7) . . . . ?
C24 C25 C26 C21 0.9(6) . . . . ?
C22 C21 C26 C25 -1.3(5) . . . . ?
P2 C21 C26 C25 178.1(3) . . . . ?
C29 Fe1 C27 C28 -37.8(2) . . . . ?
C30 Fe1 C27 C28 -81.6(2) . . . . ?
C31 Fe1 C27 C28 -118.8(3) . . . . ?
P1 Fe1 C27 C28 -112.4(3) . . . . ?
P2 Fe1 C27 C28 60.5(2) . . . . ?
Br1 Fe1 C27 C28 152.06(19) . . . . ?
C29 Fe1 C27 C31 81.0(2) . . . . ?
C28 Fe1 C27 C31 118.8(3) . . . . ?
C30 Fe1 C27 C31 37.2(2) . . . . ?
P1 Fe1 C27 C31 6.4(4) . . . . ?
P2 Fe1 C27 C31 179.25(18) . . . . ?
Br1 Fe1 C27 C31 -89.2(2) . . . . ?
C31 C27 C28 C29 -0.3(4) . . . . ?
Fe1 C27 C28 C29 59.5(2) . . . . ?
C31 C27 C28 Fe1 -59.8(2) . . . . ?
C29 Fe1 C28 C27 119.2(3) . . . . ?
C30 Fe1 C28 C27 80.8(2) . . . . ?
C31 Fe1 C28 C27 37.7(2) . . . . ?
P1 Fe1 C28 C27 141.86(19) . . . . ?
P2 Fe1 C28 C27 -129.5(2) . . . . ?
Br1 Fe1 C28 C27 -36.5(2) . . . . ?
C30 Fe1 C28 C29 -38.4(2) . . . . ?
C31 Fe1 C28 C29 -81.5(2) . . . . ?
C27 Fe1 C28 C29 -119.2(3) . . . . ?
P1 Fe1 C28 C29 22.7(3) . . . . ?
P2 Fe1 C28 C29 111.3(2) . . . . ?
Br1 Fe1 C28 C29 -155.71(17) . . . . ?
C27 C28 C29 C30 0.7(4) . . . . ?
Fe1 C28 C29 C30 61.2(2) . . . . ?
C27 C28 C29 Fe1 -60.5(2) . . . . ?
C28 Fe1 C29 C30 -117.6(3) . . . . ?
C31 Fe1 C29 C30 -37.1(2) . . . . ?
C27 Fe1 C29 C30 -80.5(2) . . . . ?
P1 Fe1 C29 C30 76.2(2) . . . . ?
P2 Fe1 C29 C30 165.93(19) . . . . ?
Br1 Fe1 C29 C30 -51.6(4) . . . . ?
C30 Fe1 C29 C28 117.6(3) . . . . ?
C31 Fe1 C29 C28 80.5(2) . . . . ?
C27 Fe1 C29 C28 37.1(2) . . . . ?
P1 Fe1 C29 C28 -166.27(18) . . . . ?
P2 Fe1 C29 C28 -76.5(2) . . . . ?
Br1 Fe1 C29 C28 65.9(4) . . . . ?
C28 C29 C30 C31 -0.8(4) . . . . ?
Fe1 C29 C30 C31 60.2(2) . . . . ?
C28 C29 C30 Fe1 -61.0(2) . . . . ?
C29 Fe1 C30 C31 -119.2(3) . . . . ?
C28 Fe1 C30 C31 -80.7(2) . . . . ?
C27 Fe1 C30 C31 -37.5(2) . . . . ?
P1 Fe1 C30 C31 130.7(2) . . . . ?
P2 Fe1 C30 C31 -143.4(2) . . . . ?
Br1 Fe1 C30 C31 41.0(3) . . . . ?
C28 Fe1 C30 C29 38.5(2) . . . . ?
C31 Fe1 C30 C29 119.2(3) . . . . ?
C27 Fe1 C30 C29 81.6(2) . . . . ?
P1 Fe1 C30 C29 -110.1(2) . . . . ?
P2 Fe1 C30 C29 -24.2(3) . . . . ?
Br1 Fe1 C30 C29 160.22(17) . . . . ?
C29 C30 C31 C27 0.6(4) . . . . ?
Fe1 C30 C31 C27 59.9(2) . . . . ?
C29 C30 C31 Fe1 -59.3(2) . . . . ?
C28 C27 C31 C30 -0.2(4) . . . . ?
Fe1 C27 C31 C30 -59.7(2) . . . . ?
C28 C27 C31 Fe1 59.5(2) . . . . ?
C29 Fe1 C31 C30 37.7(2) . . . . ?
C28 Fe1 C31 C30 81.7(2) . . . . ?
C27 Fe1 C31 C30 119.1(3) . . . . ?
P1 Fe1 C31 C30 -58.1(2) . . . . ?
P2 Fe1 C31 C30 117.3(3) . . . . ?
Br1 Fe1 C31 C30 -147.4(2) . . . . ?
C29 Fe1 C31 C27 -81.4(2) . . . . ?
C28 Fe1 C31 C27 -37.4(2) . . . . ?
C30 Fe1 C31 C27 -119.1(3) . . . . ?
P1 Fe1 C31 C27 -177.17(18) . . . . ?
P2 Fe1 C31 C27 -1.7(4) . . . . ?
Br1 Fe1 C31 C27 93.5(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        74.85
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.819
_refine_diff_density_rms         0.088
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3Br
_database_code_depnum_ccdc_archive 'CCDC 1049721'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H37 Br Fe P2 Si'
_chemical_formula_sum            'C34 H37 Br Fe P2 Si'
_chemical_formula_weight         671.43

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'
Br Br -0.2901 2.4595 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P21/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.7444(10)
_cell_length_b                   14.7448(12)
_cell_length_c                   18.6127(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.2780(10)
_cell_angle_gamma                90.00
_cell_volume                     3060.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    9313
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.32

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            BLACK
_exptl_crystal_size_min          0.04
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_max          0.14
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.594
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS 2007/2'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18288
_diffrn_reflns_av_R_equivalents  0.0186
_diffrn_reflns_av_sigmaI/netI    0.0222
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.29
_diffrn_reflns_theta_max         27.37
_reflns_number_total             6854
_reflns_number_gt                5852
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer(Allen et al., 2004); PLATON (Spek, 2009)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0445P)²+0.7682P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6854
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0272
_refine_ls_wR_factor_ref         0.0731
_refine_ls_wR_factor_gt          0.0692
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.850950(16) 0.520380(11) 0.213012(10) 0.02582(6) Uani 1 1 d . . .
Fe1 Fe 0.93949(2) 0.368130(16) 0.239519(13) 0.01918(7) Uani 1 1 d . . .
C1 C 1.13780(16) 0.51142(12) 0.34483(11) 0.0256(4) Uani 1 1 d . . .
H1A H 1.2209 0.5099 0.3800 0.031 Uiso 1 1 calc R . .
H1B H 1.1235 0.5722 0.3211 0.031 Uiso 1 1 calc R . .
C2 C 1.04929(16) 0.49538(12) 0.38950(10) 0.0232(4) Uani 1 1 d . . .
H2A H 0.9918 0.5464 0.3804 0.028 Uiso 1 1 calc R . .
H2B H 1.0939 0.4936 0.4443 0.028 Uiso 1 1 calc R . .
P1 P 1.12095(4) 0.42479(3) 0.27093(2) 0.02060(10) Uani 1 1 d . . .
C3 C 1.17619(16) 0.48360(12) 0.20166(10) 0.0248(4) Uani 1 1 d . . .
C4 C 1.29743(18) 0.50471(15) 0.21866(12) 0.0343(4) Uani 1 1 d . . .
H4 H 1.3522 0.4870 0.2660 0.041 Uiso 1 1 calc R . .
C5 C 1.3387(2) 0.55114(17) 0.16732(13) 0.0442(5) Uani 1 1 d . . .
H5 H 1.4216 0.5653 0.1796 0.053 Uiso 1 1 calc R . .
C6 C 1.2601(2) 0.57705(16) 0.09823(13) 0.0411(5) Uani 1 1 d . . .
H6 H 1.2888 0.6088 0.0630 0.049 Uiso 1 1 calc R . .
C7 C 1.13969(19) 0.55659(15) 0.08059(12) 0.0360(5) Uani 1 1 d . . .
H7 H 1.0854 0.5745 0.0332 0.043 Uiso 1 1 calc R . .
C8 C 1.09788(17) 0.50997(13) 0.13188(11) 0.0293(4) Uani 1 1 d . . .
H8 H 1.0150 0.4959 0.1193 0.035 Uiso 1 1 calc R . .
C9 C 1.24366(15) 0.34435(12) 0.31141(10) 0.0221(3) Uani 1 1 d . . .
C10 C 1.30596(16) 0.33943(14) 0.38824(11) 0.0290(4) Uani 1 1 d . . .
H10 H 1.2914 0.3830 0.4220 0.035 Uiso 1 1 calc R . .
C11 C 1.38975(18) 0.27076(15) 0.41599(12) 0.0358(5) Uani 1 1 d . . .
H11 H 1.4318 0.2676 0.4686 0.043 Uiso 1 1 calc R . .
C12 C 1.41196(18) 0.20762(15) 0.36786(13) 0.0389(5) Uani 1 1 d . . .
H12 H 1.4682 0.1604 0.3873 0.047 Uiso 1 1 calc R . .
C13 C 1.35254(18) 0.21276(15) 0.29121(13) 0.0374(5) Uani 1 1 d . . .
H13 H 1.3687 0.1697 0.2577 0.045 Uiso 1 1 calc R . .
C14 C 1.26914(17) 0.28091(14) 0.26329(11) 0.0301(4) Uani 1 1 d . . .
H14 H 1.2287 0.2844 0.2104 0.036 Uiso 1 1 calc R . .
P2 P 0.96551(4) 0.38721(3) 0.36118(3) 0.02042(10) Uani 1 1 d . . .
C15 C 0.84015(16) 0.40140(12) 0.39950(10) 0.0240(4) Uani 1 1 d . . .
C16 C 0.77047(17) 0.48033(13) 0.38431(11) 0.0280(4) Uani 1 1 d . . .
H16 H 0.7884 0.5269 0.3543 0.034 Uiso 1 1 calc R . .
C17 C 0.67525(18) 0.49096(14) 0.41286(12) 0.0338(4) Uani 1 1 d . . .
H17 H 0.6289 0.5450 0.4026 0.041 Uiso 1 1 calc R . .
C18 C 0.64745(19) 0.42369(15) 0.45600(13) 0.0381(5) Uani 1 1 d . . .
H18 H 0.5825 0.4314 0.4756 0.046 Uiso 1 1 calc R . .
C19 C 0.71457(19) 0.34488(15) 0.47060(13) 0.0405(5) Uani 1 1 d . . .
H19 H 0.6951 0.2981 0.4999 0.049 Uiso 1 1 calc R . .
C20 C 0.81011(17) 0.33390(14) 0.44270(12) 0.0315(4) Uani 1 1 d . . .
H20 H 0.8558 0.2795 0.4532 0.038 Uiso 1 1 calc R . .
C21 C 1.05837(15) 0.30572(12) 0.43013(10) 0.0222(3) Uani 1 1 d . . .
C22 C 1.10853(17) 0.33232(13) 0.50520(10) 0.0272(4) Uani 1 1 d . . .
H22 H 1.0908 0.3907 0.5206 0.033 Uiso 1 1 calc R . .
C23 C 1.18398(18) 0.27473(14) 0.55774(11) 0.0311(4) Uani 1 1 d . . .
H23 H 1.2194 0.2946 0.6084 0.037 Uiso 1 1 calc R . .
C24 C 1.20824(17) 0.18845(14) 0.53697(11) 0.0314(4) Uani 1 1 d . . .
H24 H 1.2593 0.1488 0.5732 0.038 Uiso 1 1 calc R . .
C25 C 1.15734(17) 0.16067(13) 0.46297(11) 0.0313(4) Uani 1 1 d . . .
H25 H 1.1728 0.1014 0.4484 0.038 Uiso 1 1 calc R . .
C26 C 1.08347(17) 0.21897(12) 0.40963(11) 0.0277(4) Uani 1 1 d . . .
H26 H 1.0498 0.1994 0.3587 0.033 Uiso 1 1 calc R . .
C27 C 0.78131(16) 0.29890(12) 0.17634(10) 0.0240(4) Uani 1 1 d . . .
C28 C 0.86226(16) 0.23995(12) 0.22937(11) 0.0252(4) Uani 1 1 d . . .
H28 H 0.8445 0.2083 0.2690 0.030 Uiso 1 1 calc R . .
C29 C 0.97351(17) 0.23583(12) 0.21386(11) 0.0271(4) Uani 1 1 d . . .
H29 H 1.0423 0.2020 0.2412 0.033 Uiso 1 1 calc R . .
C30 C 0.96222(17) 0.29194(13) 0.14972(11) 0.0271(4) Uani 1 1 d . . .
H30 H 1.0221 0.3016 0.1261 0.033 Uiso 1 1 calc R . .
C31 C 0.84731(16) 0.33043(13) 0.12759(10) 0.0254(4) Uani 1 1 d . . .
H31 H 0.8173 0.3713 0.0865 0.030 Uiso 1 1 calc R . .
Si1 Si 0.61785(4) 0.31646(4) 0.15846(3) 0.02735(12) Uani 1 1 d . . .
C32 C 0.56306(19) 0.39491(16) 0.07638(13) 0.0417(5) Uani 1 1 d . . .
H32A H 0.6043 0.4534 0.0889 0.063 Uiso 1 1 calc R . .
H32B H 0.4765 0.4040 0.0648 0.063 Uiso 1 1 calc R . .
H32C H 0.5796 0.3687 0.0323 0.063 Uiso 1 1 calc R . .
C33 C 0.5787(2) 0.36221(18) 0.24022(14) 0.0465(6) Uani 1 1 d . . .
H33A H 0.6149 0.3242 0.2848 0.070 Uiso 1 1 calc R . .
H33B H 0.4913 0.3623 0.2287 0.070 Uiso 1 1 calc R . .
H33C H 0.6090 0.4243 0.2505 0.070 Uiso 1 1 calc R . .
C34 C 0.54604(18) 0.20211(15) 0.13424(13) 0.0372(5) Uani 1 1 d . . .
H34A H 0.5710 0.1749 0.0936 0.056 Uiso 1 1 calc R . .
H34B H 0.4586 0.2088 0.1175 0.056 Uiso 1 1 calc R . .
H34C H 0.5710 0.1630 0.1790 0.056 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.4581(3) . ?
Fe1 C29 2.0767(18) . ?
Fe1 C28 2.0792(18) . ?
Fe1 C30 2.0993(18) . ?
Fe1 C31 2.0991(17) . ?
Fe1 C27 2.1226(17) . ?
Fe1 P1 2.1909(5) . ?
Fe1 P2 2.2059(5) . ?
C1 C2 1.539(2) . ?
C1 P1 1.8418(18) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 P2 1.8614(18) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
P1 C3 1.8329(18) . ?
P1 C9 1.8358(18) . ?
C3 C8 1.391(3) . ?
C3 C4 1.393(3) . ?
C4 C5 1.381(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.381(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(3) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.389(3) . ?
C9 C14 1.391(3) . ?
C10 C11 1.393(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
P2 C15 1.8383(18) . ?
P2 C21 1.8445(18) . ?
C15 C20 1.393(3) . ?
C15 C16 1.400(3) . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.392(3) . ?
C21 C26 1.393(3) . ?
C22 C23 1.385(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.385(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.380(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.430(3) . ?
C27 C31 1.443(2) . ?
C27 Si1 1.8608(18) . ?
C28 C29 1.425(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.424(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.402(3) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
Si1 C33 1.850(2) . ?
Si1 C32 1.863(2) . ?
Si1 C34 1.876(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
C29 Fe1 C28 40.11(7) . . ?
C29 Fe1 C30 39.87(8) . . ?
C28 Fe1 C30 66.55(7) . . ?
C29 Fe1 C31 66.39(7) . . ?
C28 Fe1 C31 66.08(7) . . ?
C30 Fe1 C31 39.00(7) . . ?
C29 Fe1 C27 67.60(7) . . ?
C28 Fe1 C27 39.78(7) . . ?
C30 Fe1 C27 67.01(7) . . ?
C31 Fe1 C27 39.96(7) . . ?
C29 Fe1 P1 100.27(5) . . ?
C28 Fe1 P1 136.97(5) . . ?
C30 Fe1 P1 93.47(5) . . ?
C31 Fe1 P1 121.44(5) . . ?
C27 Fe1 P1 160.10(5) . . ?
C29 Fe1 P2 112.40(6) . . ?
C28 Fe1 P2 97.19(5) . . ?
C30 Fe1 P2 150.96(6) . . ?
C31 Fe1 P2 156.18(5) . . ?
C27 Fe1 P2 116.45(5) . . ?
P1 Fe1 P2 82.382(18) . . ?
C29 Fe1 Br1 155.71(6) . . ?
C28 Fe1 Br1 131.83(5) . . ?
C30 Fe1 Br1 118.71(6) . . ?
C31 Fe1 Br1 89.35(5) . . ?
C27 Fe1 Br1 94.95(5) . . ?
P1 Fe1 Br1 91.156(16) . . ?
P2 Fe1 Br1 90.188(15) . . ?
C2 C1 P1 111.36(12) . . ?
C2 C1 H1A 109.4 . . ?
P1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
P1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 P2 111.43(12) . . ?
C1 C2 H2A 109.3 . . ?
P2 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
P2 C2 H2B 109.3 . . ?
H2A C2 H2B 108.0 . . ?
C3 P1 C9 100.89(8) . . ?
C3 P1 C1 102.61(8) . . ?
C9 P1 C1 104.77(8) . . ?
C3 P1 Fe1 121.46(6) . . ?
C9 P1 Fe1 115.84(6) . . ?
C1 P1 Fe1 109.36(6) . . ?
C8 C3 C4 118.61(17) . . ?
C8 C3 P1 120.85(14) . . ?
C4 C3 P1 120.52(14) . . ?
C5 C4 C3 120.61(19) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.3(2) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C5 C6 C7 119.78(19) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 120.16(19) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 H7 119.9 . . ?
C7 C8 C3 120.58(18) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C10 C9 C14 118.53(17) . . ?
C10 C9 P1 123.27(14) . . ?
C14 C9 P1 118.02(13) . . ?
C9 C10 C11 120.15(18) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.51(19) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.98(19) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 C14 119.77(19) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C13 C14 C9 121.04(18) . . ?
C13 C14 H14 119.5 . . ?
C9 C14 H14 119.5 . . ?
C15 P2 C21 100.07(8) . . ?
C15 P2 C2 102.07(8) . . ?
C21 P2 C2 102.50(8) . . ?
C15 P2 Fe1 122.88(6) . . ?
C21 P2 Fe1 119.51(6) . . ?
C2 P2 Fe1 106.90(6) . . ?
C20 C15 C16 118.24(17) . . ?
C20 C15 P2 121.42(14) . . ?
C16 C15 P2 120.33(14) . . ?
C17 C16 C15 120.42(18) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C18 C17 C16 120.52(19) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.65(19) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.95(19) . . ?
C19 C20 H20 119.5 . . ?
C15 C20 H20 119.5 . . ?
C22 C21 C26 118.33(17) . . ?
C22 C21 P2 119.13(14) . . ?
C26 C21 P2 122.51(14) . . ?
C23 C22 C21 120.78(18) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.53(18) . . ?
C24 C23 H23 119.7 . . ?
C22 C23 H23 119.7 . . ?
C25 C24 C23 119.24(18) . . ?
C25 C24 H24 120.4 . . ?
C23 C24 H24 120.4 . . ?
C24 C25 C26 120.43(18) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.66(18) . . ?
C25 C26 H26 119.7 . . ?
C21 C26 H26 119.7 . . ?
C28 C27 C31 104.95(15) . . ?
C28 C27 Si1 129.29(14) . . ?
C31 C27 Si1 124.78(14) . . ?
C28 C27 Fe1 68.48(10) . . ?
C31 C27 Fe1 69.15(10) . . ?
Si1 C27 Fe1 134.97(10) . . ?
C29 C28 C27 109.84(16) . . ?
C29 C28 Fe1 69.85(10) . . ?
C27 C28 Fe1 71.75(10) . . ?
C29 C28 H28 125.1 . . ?
C27 C28 H28 125.1 . . ?
Fe1 C28 H28 124.9 . . ?
C30 C29 C28 107.15(16) . . ?
C30 C29 Fe1 70.92(10) . . ?
C28 C29 Fe1 70.04(10) . . ?
C30 C29 H29 126.4 . . ?
C28 C29 H29 126.4 . . ?
Fe1 C29 H29 124.2 . . ?
C31 C30 C29 108.02(16) . . ?
C31 C30 Fe1 70.49(10) . . ?
C29 C30 Fe1 69.21(10) . . ?
C31 C30 H30 126.0 . . ?
C29 C30 H30 126.0 . . ?
Fe1 C30 H30 125.9 . . ?
C30 C31 C27 110.03(17) . . ?
C30 C31 Fe1 70.50(10) . . ?
C27 C31 Fe1 70.90(10) . . ?
C30 C31 H31 125.0 . . ?
C27 C31 H31 125.0 . . ?
Fe1 C31 H31 125.2 . . ?
C33 Si1 C27 114.37(9) . . ?
C33 Si1 C32 109.71(12) . . ?
C27 Si1 C32 107.74(9) . . ?
C33 Si1 C34 108.44(11) . . ?
C27 Si1 C34 106.19(9) . . ?
C32 Si1 C34 110.33(10) . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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 C1 C2 P2 5.99(17) . . . . ?
C2 C1 P1 C3 154.59(13) . . . . ?
C2 C1 P1 C9 -100.39(14) . . . . ?
C2 C1 P1 Fe1 24.39(14) . . . . ?
C29 Fe1 P1 C3 93.65(9) . . . . ?
C28 Fe1 P1 C3 112.76(10) . . . . ?
C30 Fe1 P1 C3 54.04(9) . . . . ?
C31 Fe1 P1 C3 25.14(10) . . . . ?
C27 Fe1 P1 C3 43.22(17) . . . . ?
P2 Fe1 P1 C3 -154.84(7) . . . . ?
Br1 Fe1 P1 C3 -64.81(7) . . . . ?
C29 Fe1 P1 C9 -29.19(9) . . . . ?
C28 Fe1 P1 C9 -10.09(11) . . . . ?
C30 Fe1 P1 C9 -68.80(8) . . . . ?
C31 Fe1 P1 C9 -97.71(9) . . . . ?
C27 Fe1 P1 C9 -79.62(16) . . . . ?
P2 Fe1 P1 C9 82.31(6) . . . . ?
Br1 Fe1 P1 C9 172.35(6) . . . . ?
C29 Fe1 P1 C1 -147.25(9) . . . . ?
C28 Fe1 P1 C1 -128.14(10) . . . . ?
C30 Fe1 P1 C1 173.14(9) . . . . ?
C31 Fe1 P1 C1 144.23(9) . . . . ?
C27 Fe1 P1 C1 162.32(16) . . . . ?
P2 Fe1 P1 C1 -35.75(7) . . . . ?
Br1 Fe1 P1 C1 54.29(7) . . . . ?
C9 P1 C3 C8 142.75(16) . . . . ?
C1 P1 C3 C8 -109.25(16) . . . . ?
Fe1 P1 C3 C8 13.10(18) . . . . ?
C9 P1 C3 C4 -38.78(18) . . . . ?
C1 P1 C3 C4 69.22(18) . . . . ?
Fe1 P1 C3 C4 -168.43(14) . . . . ?
C8 C3 C4 C5 0.2(3) . . . . ?
P1 C3 C4 C5 -178.28(18) . . . . ?
C3 C4 C5 C6 -0.2(4) . . . . ?
C4 C5 C6 C7 0.2(4) . . . . ?
C5 C6 C7 C8 -0.2(4) . . . . ?
C6 C7 C8 C3 0.3(3) . . . . ?
C4 C3 C8 C7 -0.3(3) . . . . ?
P1 C3 C8 C7 178.22(16) . . . . ?
C3 P1 C9 C10 123.81(16) . . . . ?
C1 P1 C9 C10 17.51(17) . . . . ?
Fe1 P1 C9 C10 -103.05(15) . . . . ?
C3 P1 C9 C14 -61.12(16) . . . . ?
C1 P1 C9 C14 -167.42(14) . . . . ?
Fe1 P1 C9 C14 72.01(15) . . . . ?
C14 C9 C10 C11 -1.6(3) . . . . ?
P1 C9 C10 C11 173.48(15) . . . . ?
C9 C10 C11 C12 0.3(3) . . . . ?
C10 C11 C12 C13 1.1(3) . . . . ?
C11 C12 C13 C14 -1.0(3) . . . . ?
C12 C13 C14 C9 -0.3(3) . . . . ?
C10 C9 C14 C13 1.6(3) . . . . ?
P1 C9 C14 C13 -173.71(16) . . . . ?
C1 C2 P2 C15 -163.85(13) . . . . ?
C1 C2 P2 C21 92.82(14) . . . . ?
C1 C2 P2 Fe1 -33.66(14) . . . . ?
C29 Fe1 P2 C15 -106.81(9) . . . . ?
C28 Fe1 P2 C15 -68.24(9) . . . . ?
C30 Fe1 P2 C15 -121.44(13) . . . . ?
C31 Fe1 P2 C15 -24.79(16) . . . . ?
C27 Fe1 P2 C15 -31.60(9) . . . . ?
P1 Fe1 P2 C15 155.17(7) . . . . ?
Br1 Fe1 P2 C15 64.03(7) . . . . ?
C29 Fe1 P2 C21 20.43(9) . . . . ?
C28 Fe1 P2 C21 59.00(8) . . . . ?
C30 Fe1 P2 C21 5.80(13) . . . . ?
C31 Fe1 P2 C21 102.46(15) . . . . ?
C27 Fe1 P2 C21 95.64(9) . . . . ?
P1 Fe1 P2 C21 -77.59(7) . . . . ?
Br1 Fe1 P2 C21 -168.73(6) . . . . ?
C29 Fe1 P2 C2 136.01(8) . . . . ?
C28 Fe1 P2 C2 174.59(8) . . . . ?
C30 Fe1 P2 C2 121.39(12) . . . . ?
C31 Fe1 P2 C2 -141.96(14) . . . . ?
C27 Fe1 P2 C2 -148.77(8) . . . . ?
P1 Fe1 P2 C2 38.00(6) . . . . ?
Br1 Fe1 P2 C2 -53.14(6) . . . . ?
C21 P2 C15 C20 -25.73(17) . . . . ?
C2 P2 C15 C20 -130.96(16) . . . . ?
Fe1 P2 C15 C20 109.55(15) . . . . ?
C21 P2 C15 C16 155.71(15) . . . . ?
C2 P2 C15 C16 50.47(16) . . . . ?
Fe1 P2 C15 C16 -69.02(16) . . . . ?
C20 C15 C16 C17 1.0(3) . . . . ?
P2 C15 C16 C17 179.63(15) . . . . ?
C15 C16 C17 C18 -0.5(3) . . . . ?
C16 C17 C18 C19 -0.3(3) . . . . ?
C17 C18 C19 C20 0.7(4) . . . . ?
C18 C19 C20 C15 -0.2(3) . . . . ?
C16 C15 C20 C19 -0.7(3) . . . . ?
P2 C15 C20 C19 -179.26(17) . . . . ?
C15 P2 C21 C22 -64.63(15) . . . . ?
C2 P2 C21 C22 40.26(15) . . . . ?
Fe1 P2 C21 C22 158.13(12) . . . . ?
C15 P2 C21 C26 117.33(15) . . . . ?
C2 P2 C21 C26 -137.79(15) . . . . ?
Fe1 P2 C21 C26 -19.91(17) . . . . ?
C26 C21 C22 C23 1.6(3) . . . . ?
P2 C21 C22 C23 -176.51(14) . . . . ?
C21 C22 C23 C24 -1.8(3) . . . . ?
C22 C23 C24 C25 0.7(3) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C24 C25 C26 C21 -0.9(3) . . . . ?
C22 C21 C26 C25 -0.3(3) . . . . ?
P2 C21 C26 C25 177.79(14) . . . . ?
C29 Fe1 C27 C28 37.07(11) . . . . ?
C30 Fe1 C27 C28 80.45(11) . . . . ?
C31 Fe1 C27 C28 116.55(15) . . . . ?
P1 Fe1 C27 C28 92.19(17) . . . . ?
P2 Fe1 C27 C28 -67.73(11) . . . . ?
Br1 Fe1 C27 C28 -160.41(10) . . . . ?
C29 Fe1 C27 C31 -79.48(11) . . . . ?
C28 Fe1 C27 C31 -116.55(15) . . . . ?
C30 Fe1 C27 C31 -36.10(11) . . . . ?
P1 Fe1 C27 C31 -24.4(2) . . . . ?
P2 Fe1 C27 C31 175.72(9) . . . . ?
Br1 Fe1 C27 C31 83.04(10) . . . . ?
C29 Fe1 C27 Si1 161.69(16) . . . . ?
C28 Fe1 C27 Si1 124.62(19) . . . . ?
C30 Fe1 C27 Si1 -154.93(16) . . . . ?
C31 Fe1 C27 Si1 -118.83(19) . . . . ?
P1 Fe1 C27 Si1 -143.18(10) . . . . ?
P2 Fe1 C27 Si1 56.90(15) . . . . ?
Br1 Fe1 C27 Si1 -35.79(13) . . . . ?
C31 C27 C28 C29 0.2(2) . . . . ?
Si1 C27 C28 C29 169.08(13) . . . . ?
Fe1 C27 C28 C29 -59.70(12) . . . . ?
C31 C27 C28 Fe1 59.91(12) . . . . ?
Si1 C27 C28 Fe1 -131.22(15) . . . . ?
C30 Fe1 C28 C29 38.41(11) . . . . ?
C31 Fe1 C28 C29 81.17(12) . . . . ?
C27 Fe1 C28 C29 120.11(15) . . . . ?
P1 Fe1 C28 C29 -29.99(14) . . . . ?
P2 Fe1 C28 C29 -116.52(10) . . . . ?
Br1 Fe1 C28 C29 146.74(9) . . . . ?
C29 Fe1 C28 C27 -120.11(15) . . . . ?
C30 Fe1 C28 C27 -81.69(11) . . . . ?
C31 Fe1 C28 C27 -38.94(10) . . . . ?
P1 Fe1 C28 C27 -150.10(8) . . . . ?
P2 Fe1 C28 C27 123.37(10) . . . . ?
Br1 Fe1 C28 C27 26.63(13) . . . . ?
C27 C28 C29 C30 -0.7(2) . . . . ?
Fe1 C28 C29 C30 -61.57(12) . . . . ?
C27 C28 C29 Fe1 60.85(13) . . . . ?
C28 Fe1 C29 C30 117.24(15) . . . . ?
C31 Fe1 C29 C30 36.90(11) . . . . ?
C27 Fe1 C29 C30 80.46(11) . . . . ?
P1 Fe1 C29 C30 -83.05(10) . . . . ?
P2 Fe1 C29 C30 -168.98(9) . . . . ?
Br1 Fe1 C29 C30 33.78(19) . . . . ?
C30 Fe1 C29 C28 -117.24(15) . . . . ?
C31 Fe1 C29 C28 -80.33(11) . . . . ?
C27 Fe1 C29 C28 -36.77(10) . . . . ?
P1 Fe1 C29 C28 159.71(10) . . . . ?
P2 Fe1 C29 C28 73.79(11) . . . . ?
Br1 Fe1 C29 C28 -83.45(17) . . . . ?
C28 C29 C30 C31 0.9(2) . . . . ?
Fe1 C29 C30 C31 -60.06(13) . . . . ?
C28 C29 C30 Fe1 61.00(12) . . . . ?
C29 Fe1 C30 C31 119.05(16) . . . . ?
C28 Fe1 C30 C31 80.41(12) . . . . ?
C27 Fe1 C30 C31 36.96(11) . . . . ?
P1 Fe1 C30 C31 -139.06(10) . . . . ?
P2 Fe1 C30 C31 140.40(11) . . . . ?
Br1 Fe1 C30 C31 -45.83(12) . . . . ?
C28 Fe1 C30 C29 -38.64(11) . . . . ?
C31 Fe1 C30 C29 -119.05(16) . . . . ?
C27 Fe1 C30 C29 -82.09(11) . . . . ?
P1 Fe1 C30 C29 101.89(10) . . . . ?
P2 Fe1 C30 C29 21.36(17) . . . . ?
Br1 Fe1 C30 C29 -164.88(9) . . . . ?
C29 C30 C31 C27 -0.8(2) . . . . ?
Fe1 C30 C31 C27 -60.09(12) . . . . ?
C29 C30 C31 Fe1 59.25(12) . . . . ?
C28 C27 C31 C30 0.4(2) . . . . ?
Si1 C27 C31 C30 -169.13(13) . . . . ?
Fe1 C27 C31 C30 59.85(13) . . . . ?
C28 C27 C31 Fe1 -59.46(12) . . . . ?
Si1 C27 C31 Fe1 131.01(14) . . . . ?
C29 Fe1 C31 C30 -37.71(11) . . . . ?
C28 Fe1 C31 C30 -81.72(12) . . . . ?
C27 Fe1 C31 C30 -120.48(16) . . . . ?
P1 Fe1 C31 C30 50.05(12) . . . . ?
P2 Fe1 C31 C30 -130.00(13) . . . . ?
Br1 Fe1 C31 C30 141.01(11) . . . . ?
C29 Fe1 C31 C27 82.77(11) . . . . ?
C28 Fe1 C31 C27 38.76(10) . . . . ?
C30 Fe1 C31 C27 120.48(16) . . . . ?
P1 Fe1 C31 C27 170.53(8) . . . . ?
P2 Fe1 C31 C27 -9.5(2) . . . . ?
Br1 Fe1 C31 C27 -98.51(10) . . . . ?
C28 C27 Si1 C33 62.6(2) . . . . ?
C31 C27 Si1 C33 -130.50(17) . . . . ?
Fe1 C27 Si1 C33 -35.86(18) . . . . ?
C28 C27 Si1 C32 -175.14(17) . . . . ?
C31 C27 Si1 C32 -8.26(19) . . . . ?
Fe1 C27 Si1 C32 86.39(15) . . . . ?
C28 C27 Si1 C34 -56.93(19) . . . . ?
C31 C27 Si1 C34 109.95(16) . . . . ?
Fe1 C27 Si1 C34 -155.40(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        27.37
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.602
_refine_diff_density_min         -0.385
_refine_diff_density_rms         0.068
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4Br
_database_code_depnum_ccdc_archive 'CCDC 1049722'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;

_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H45 Br Fe P2 Si2'
_chemical_formula_sum            'C37 H45 Br Fe P2 Si2'
_chemical_formula_weight         743.61

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   15.3210(8)
_cell_length_b                   22.5883(10)
_cell_length_c                   10.6683(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.898(5)
_cell_angle_gamma                90.00
_cell_volume                     3513.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    4529
_cell_measurement_theta_min      3.61
_cell_measurement_theta_max      74.39

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.0127
_exptl_crystal_size_mid          0.0809
_exptl_crystal_size_max          0.1847
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    6.473
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_T_max  0.993
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            16543
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0710
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.61
_diffrn_reflns_theta_max         74.56
_reflns_number_total             6998
_reflns_number_gt                5634
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1074P)²+4.5421P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6998
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0630
_refine_ls_wR_factor_ref         0.1905
_refine_ls_wR_factor_gt          0.1786
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_restrained_S_all      1.073
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.30096(3) 0.49860(2) 0.49617(4) 0.02224(17) Uani 1 1 d . . .
Fe1 Fe 0.22387(5) 0.50919(3) 0.25790(7) 0.01616(19) Uani 1 1 d . . .
C1 C 0.4291(3) 0.4512(2) 0.3072(4) 0.0220(10) Uani 1 1 d . . .
H1A H 0.4458 0.4352 0.3979 0.026 Uiso 1 1 calc R . .
H1B H 0.4679 0.4315 0.2607 0.026 Uiso 1 1 calc R . .
C2 C 0.4468(3) 0.5185(2) 0.3123(5) 0.0231(10) Uani 1 1 d . . .
H2A H 0.4912 0.5276 0.2644 0.028 Uiso 1 1 calc R . .
H2B H 0.4746 0.5308 0.4052 0.028 Uiso 1 1 calc R . .
P1 P 0.30626(8) 0.43541(5) 0.22035(10) 0.0170(2) Uani 1 1 d . . .
C3 C 0.2895(3) 0.3603(2) 0.2734(5) 0.0205(9) Uani 1 1 d . . .
C4 C 0.2366(3) 0.3199(2) 0.1843(5) 0.0241(10) Uani 1 1 d . . .
H4 H 0.2119 0.3309 0.0944 0.029 Uiso 1 1 calc R . .
C5 C 0.2187(4) 0.2639(3) 0.2236(6) 0.0311(11) Uani 1 1 d . . .
H5 H 0.1835 0.2366 0.1605 0.037 Uiso 1 1 calc R . .
C6 C 0.2529(4) 0.2477(2) 0.3566(6) 0.0314(12) Uani 1 1 d . . .
H6 H 0.2392 0.2100 0.3851 0.038 Uiso 1 1 calc R . .
C7 C 0.3069(4) 0.2876(3) 0.4455(5) 0.0340(12) Uani 1 1 d . . .
H7 H 0.3314 0.2765 0.5354 0.041 Uiso 1 1 calc R . .
C8 C 0.3260(4) 0.3433(2) 0.4067(5) 0.0280(11) Uani 1 1 d . . .
H8 H 0.3634 0.3700 0.4693 0.034 Uiso 1 1 calc R . .
C9 C 0.3085(3) 0.4204(2) 0.0510(4) 0.0188(9) Uani 1 1 d . . .
C10 C 0.2503(3) 0.4495(2) -0.0572(4) 0.0219(10) Uani 1 1 d . . .
H10 H 0.2049 0.4757 -0.0456 0.026 Uiso 1 1 calc R . .
C11 C 0.2579(3) 0.4404(2) -0.1833(5) 0.0239(10) Uani 1 1 d . . .
H11 H 0.2174 0.4602 -0.2569 0.029 Uiso 1 1 calc R . .
C12 C 0.3239(4) 0.4029(2) -0.2012(5) 0.0246(10) Uani 1 1 d . . .
H12 H 0.3290 0.3971 -0.2868 0.030 Uiso 1 1 calc R . .
C13 C 0.3832(3) 0.3735(2) -0.0934(5) 0.0260(10) Uani 1 1 d . . .
H13 H 0.4295 0.3481 -0.1053 0.031 Uiso 1 1 calc R . .
C14 C 0.3744(4) 0.3814(2) 0.0311(5) 0.0235(10) Uani 1 1 d . . .
H14 H 0.4134 0.3603 0.1038 0.028 Uiso 1 1 calc R . .
P2 P 0.34078(8) 0.56186(5) 0.23907(11) 0.0174(2) Uani 1 1 d . . .
C15 C 0.3756(3) 0.6336(2) 0.3221(4) 0.0204(9) Uani 1 1 d . . .
C16 C 0.4275(4) 0.6737(2) 0.2767(5) 0.0272(11) Uani 1 1 d . . .
H16 H 0.4454 0.6642 0.2014 0.033 Uiso 1 1 calc R . .
C17 C 0.4537(4) 0.7276(3) 0.3399(5) 0.0321(12) Uani 1 1 d . . .
H17 H 0.4901 0.7544 0.3089 0.039 Uiso 1 1 calc R . .
C18 C 0.4260(4) 0.7421(3) 0.4491(6) 0.0332(12) Uani 1 1 d . . .
H18 H 0.4420 0.7793 0.4913 0.040 Uiso 1 1 calc R . .
C19 C 0.3757(4) 0.7021(3) 0.4953(5) 0.0352(13) Uani 1 1 d . . .
H19 H 0.3581 0.7116 0.5709 0.042 Uiso 1 1 calc R . .
C20 C 0.3499(4) 0.6478(2) 0.4328(5) 0.0281(11) Uani 1 1 d . . .
H20 H 0.3150 0.6206 0.4656 0.034 Uiso 1 1 calc R . .
C21 C 0.3410(3) 0.5797(2) 0.0719(4) 0.0205(9) Uani 1 1 d . . .
C22 C 0.3967(3) 0.5510(2) 0.0087(5) 0.0243(10) Uani 1 1 d . . .
H22 H 0.4410 0.5230 0.0554 0.029 Uiso 1 1 calc R . .
C23 C 0.3874(4) 0.5637(3) -0.1233(5) 0.0297(11) Uani 1 1 d . . .
H23 H 0.4242 0.5431 -0.1663 0.036 Uiso 1 1 calc R . .
C24 C 0.3260(4) 0.6051(3) -0.1908(5) 0.0293(11) Uani 1 1 d . . .
H24 H 0.3203 0.6131 -0.2804 0.035 Uiso 1 1 calc R . .
C25 C 0.2720(4) 0.6355(3) -0.1291(5) 0.0277(11) Uani 1 1 d . . .
H25 H 0.2304 0.6650 -0.1755 0.033 Uiso 1 1 calc R . .
C26 C 0.2791(4) 0.6225(2) 0.0002(5) 0.0246(10) Uani 1 1 d . . .
H26 H 0.2414 0.6430 0.0416 0.030 Uiso 1 1 calc R . .
C27 C 0.0924(3) 0.4735(2) 0.2457(4) 0.0199(9) Uani 1 1 d . . .
C28 C 0.1042(3) 0.4822(2) 0.1185(5) 0.0203(9) Uani 1 1 d . . .
H28 H 0.1018 0.4519 0.0559 0.024 Uiso 1 1 calc R . .
C29 C 0.1200(3) 0.5431(2) 0.1004(4) 0.0198(9) Uani 1 1 d . . .
H29 H 0.1303 0.5597 0.0244 0.024 Uiso 1 1 calc R . .
C30 C 0.1180(3) 0.5755(2) 0.2155(4) 0.0190(9) Uani 1 1 d . . .
C31 C 0.1033(3) 0.5317(2) 0.3025(4) 0.0201(9) Uani 1 1 d . . .
H31 H 0.1010 0.5400 0.3887 0.024 Uiso 1 1 calc R . .
Si1 Si 0.03828(9) 0.41208(6) 0.31204(12) 0.0199(3) Uani 1 1 d . . .
C32 C -0.0692(4) 0.4459(2) 0.3277(5) 0.0269(11) Uani 1 1 d . . .
H32A H -0.0535 0.4789 0.3904 0.040 Uiso 1 1 calc R . .
H32B H -0.1037 0.4160 0.3594 0.040 Uiso 1 1 calc R . .
H32C H -0.1067 0.4606 0.2416 0.040 Uiso 1 1 calc R . .
C33 C 0.1101(4) 0.3854(3) 0.4762(5) 0.0335(12) Uani 1 1 d . . .
H33A H 0.1674 0.3688 0.4688 0.050 Uiso 1 1 calc R . .
H33B H 0.0767 0.3548 0.5080 0.050 Uiso 1 1 calc R . .
H33C H 0.1240 0.4186 0.5384 0.050 Uiso 1 1 calc R . .
C34 C 0.0046(4) 0.3492(2) 0.1932(5) 0.0279(11) Uani 1 1 d . . .
H34A H -0.0356 0.3638 0.1087 0.042 Uiso 1 1 calc R . .
H34B H -0.0279 0.3192 0.2282 0.042 Uiso 1 1 calc R . .
H34C H 0.0597 0.3316 0.1804 0.042 Uiso 1 1 calc R . .
Si2 Si 0.09414(9) 0.65479(6) 0.24328(12) 0.0219(3) Uani 1 1 d . . .
C35 C 0.1533(4) 0.7117(2) 0.1719(5) 0.0263(10) Uani 1 1 d . . .
H35A H 0.2195 0.7095 0.2157 0.039 Uiso 1 1 calc R . .
H35B H 0.1310 0.7511 0.1851 0.039 Uiso 1 1 calc R . .
H35C H 0.1404 0.7043 0.0775 0.039 Uiso 1 1 calc R . .
C36 C -0.0325(4) 0.6646(3) 0.1621(6) 0.0326(12) Uani 1 1 d . . .
H36A H -0.0473 0.6568 0.0675 0.049 Uiso 1 1 calc R . .
H36B H -0.0500 0.7053 0.1756 0.049 Uiso 1 1 calc R . .
H36C H -0.0662 0.6369 0.2008 0.049 Uiso 1 1 calc R . .
C37 C 0.1180(5) 0.6688(3) 0.4226(5) 0.0365(13) Uani 1 1 d . . .
H37A H 0.0733 0.6475 0.4543 0.055 Uiso 1 1 calc R . .
H37B H 0.1134 0.7114 0.4375 0.055 Uiso 1 1 calc R . .
H37C H 0.1800 0.6551 0.4703 0.055 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.4635(8) . ?
Fe1 C28 2.066(5) . ?
Fe1 C29 2.073(5) . ?
Fe1 C31 2.106(5) . ?
Fe1 C27 2.136(5) . ?
Fe1 C30 2.151(5) . ?
Fe1 P1 2.2006(13) . ?
Fe1 P2 2.2102(13) . ?
C1 C2 1.543(7) . ?
C1 P1 1.859(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 P2 1.851(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
P1 C3 1.832(5) . ?
P1 C9 1.849(5) . ?
C3 C4 1.385(7) . ?
C3 C8 1.411(7) . ?
C4 C5 1.386(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.402(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.384(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.385(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.389(7) . ?
C9 C14 1.403(7) . ?
C10 C11 1.401(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.388(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
P2 C21 1.829(5) . ?
P2 C15 1.846(5) . ?
C15 C16 1.388(7) . ?
C15 C20 1.391(7) . ?
C16 C17 1.389(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(8) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.399(7) . ?
C21 C26 1.406(7) . ?
C22 C23 1.400(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.364(8) . ?
C23 H23 0.9500 . ?
C24 C25 1.387(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.381(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.436(6) . ?
C27 C31 1.436(7) . ?
C27 Si1 1.864(5) . ?
C28 C29 1.419(7) . ?
C28 H28 0.9500 . ?
C29 C30 1.438(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.421(6) . ?
C30 Si2 1.871(5) . ?
C31 H31 0.9500 . ?
Si1 C33 1.859(5) . ?
Si1 C34 1.868(6) . ?
Si1 C32 1.868(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Si2 C37 1.861(5) . ?
Si2 C35 1.864(5) . ?
Si2 C36 1.879(6) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
C28 Fe1 C29 40.09(19) . . ?
C28 Fe1 C31 65.66(18) . . ?
C29 Fe1 C31 65.55(18) . . ?
C28 Fe1 C27 39.92(18) . . ?
C29 Fe1 C27 67.37(18) . . ?
C31 Fe1 C27 39.57(19) . . ?
C28 Fe1 C30 66.95(19) . . ?
C29 Fe1 C30 39.74(17) . . ?
C31 Fe1 C30 38.97(17) . . ?
C27 Fe1 C30 67.29(18) . . ?
C28 Fe1 P1 94.45(14) . . ?
C29 Fe1 P1 118.19(13) . . ?
C31 Fe1 P1 144.67(14) . . ?
C27 Fe1 P1 106.59(14) . . ?
C30 Fe1 P1 157.90(13) . . ?
C28 Fe1 P2 131.15(14) . . ?
C29 Fe1 P2 99.76(14) . . ?
C31 Fe1 P2 133.00(14) . . ?
C27 Fe1 P2 166.65(14) . . ?
C30 Fe1 P2 100.73(13) . . ?
P1 Fe1 P2 82.24(5) . . ?
C28 Fe1 Br1 138.77(14) . . ?
C29 Fe1 Br1 151.33(13) . . ?
C31 Fe1 Br1 88.04(13) . . ?
C27 Fe1 Br1 99.81(13) . . ?
C30 Fe1 Br1 112.10(12) . . ?
P1 Fe1 Br1 89.67(4) . . ?
P2 Fe1 Br1 90.07(4) . . ?
C2 C1 P1 110.3(3) . . ?
C2 C1 H1A 109.6 . . ?
P1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
P1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 P2 112.6(3) . . ?
C1 C2 H2A 109.1 . . ?
P2 C2 H2A 109.1 . . ?
C1 C2 H2B 109.1 . . ?
P2 C2 H2B 109.1 . . ?
H2A C2 H2B 107.8 . . ?
C3 P1 C9 100.3(2) . . ?
C3 P1 C1 103.9(2) . . ?
C9 P1 C1 101.7(2) . . ?
C3 P1 Fe1 120.16(16) . . ?
C9 P1 Fe1 120.08(16) . . ?
C1 P1 Fe1 108.25(16) . . ?
C4 C3 C8 118.7(5) . . ?
C4 C3 P1 120.4(4) . . ?
C8 C3 P1 120.8(4) . . ?
C3 C4 C5 121.5(5) . . ?
C3 C4 H4 119.3 . . ?
C5 C4 H4 119.3 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
C7 C6 C5 118.9(5) . . ?
C7 C6 H6 120.6 . . ?
C5 C6 H6 120.6 . . ?
C6 C7 C8 121.6(5) . . ?
C6 C7 H7 119.2 . . ?
C8 C7 H7 119.2 . . ?
C7 C8 C3 119.5(5) . . ?
C7 C8 H8 120.2 . . ?
C3 C8 H8 120.2 . . ?
C10 C9 C14 118.7(4) . . ?
C10 C9 P1 121.7(4) . . ?
C14 C9 P1 119.6(4) . . ?
C9 C10 C11 120.4(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C12 C11 C10 120.3(5) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 120.0(4) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C14 C13 C12 119.7(5) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C9 120.8(5) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C21 P2 C15 100.8(2) . . ?
C21 P2 C2 105.2(2) . . ?
C15 P2 C2 100.1(2) . . ?
C21 P2 Fe1 116.84(15) . . ?
C15 P2 Fe1 123.49(16) . . ?
C2 P2 Fe1 107.92(17) . . ?
C16 C15 C20 119.2(5) . . ?
C16 C15 P2 121.2(4) . . ?
C20 C15 P2 119.6(4) . . ?
C15 C16 C17 120.8(5) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C16 C17 C18 119.6(5) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 119.6(5) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 121.0(5) . . ?
C18 C19 H19 119.5 . . ?
C20 C19 H19 119.5 . . ?
C15 C20 C19 119.7(5) . . ?
C15 C20 H20 120.1 . . ?
C19 C20 H20 120.1 . . ?
C22 C21 C26 117.7(4) . . ?
C22 C21 P2 123.6(4) . . ?
C26 C21 P2 118.6(4) . . ?
C21 C22 C23 120.1(5) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C22 C23 H23 119.6 . . ?
C23 C24 C25 120.2(5) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 119.5(5) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C25 C26 C21 121.5(5) . . ?
C25 C26 H26 119.2 . . ?
C21 C26 H26 119.2 . . ?
C28 C27 C31 103.9(4) . . ?
C28 C27 Si1 131.4(4) . . ?
C31 C27 Si1 121.9(3) . . ?
C28 C27 Fe1 67.4(3) . . ?
C31 C27 Fe1 69.1(3) . . ?
Si1 C27 Fe1 141.2(3) . . ?
C29 C28 C27 109.8(4) . . ?
C29 C28 Fe1 70.2(3) . . ?
C27 C28 Fe1 72.7(3) . . ?
C29 C28 H28 125.1 . . ?
C27 C28 H28 125.1 . . ?
Fe1 C28 H28 123.6 . . ?
C28 C29 C30 109.1(4) . . ?
C28 C29 Fe1 69.7(3) . . ?
C30 C29 Fe1 73.0(3) . . ?
C28 C29 H29 125.4 . . ?
C30 C29 H29 125.4 . . ?
Fe1 C29 H29 123.4 . . ?
C31 C30 C29 104.7(4) . . ?
C31 C30 Si2 119.0(3) . . ?
C29 C30 Si2 132.8(3) . . ?
C31 C30 Fe1 68.8(3) . . ?
C29 C30 Fe1 67.2(3) . . ?
Si2 C30 Fe1 143.6(3) . . ?
C30 C31 C27 112.5(4) . . ?
C30 C31 Fe1 72.2(3) . . ?
C27 C31 Fe1 71.3(3) . . ?
C30 C31 H31 123.8 . . ?
C27 C31 H31 123.8 . . ?
Fe1 C31 H31 124.3 . . ?
C33 Si1 C27 113.3(2) . . ?
C33 Si1 C34 110.7(3) . . ?
C27 Si1 C34 111.7(2) . . ?
C33 Si1 C32 109.3(2) . . ?
C27 Si1 C32 103.7(2) . . ?
C34 Si1 C32 107.7(2) . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C37 Si2 C35 109.6(3) . . ?
C37 Si2 C30 109.9(2) . . ?
C35 Si2 C30 116.9(2) . . ?
C37 Si2 C36 107.6(3) . . ?
C35 Si2 C36 107.0(3) . . ?
C30 Si2 C36 105.3(2) . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

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 C1 C2 P2 2.9(4) . . . . ?
C2 C1 P1 C3 -160.6(3) . . . . ?
C2 C1 P1 C9 95.6(3) . . . . ?
C2 C1 P1 Fe1 -31.8(3) . . . . ?
C28 Fe1 P1 C3 -71.9(2) . . . . ?
C29 Fe1 P1 C3 -105.9(2) . . . . ?
C31 Fe1 P1 C3 -19.1(3) . . . . ?
C27 Fe1 P1 C3 -33.1(2) . . . . ?
C30 Fe1 P1 C3 -103.5(4) . . . . ?
P2 Fe1 P1 C3 157.11(19) . . . . ?
Br1 Fe1 P1 C3 67.00(19) . . . . ?
C28 Fe1 P1 C9 53.2(2) . . . . ?
C29 Fe1 P1 C9 19.1(2) . . . . ?
C31 Fe1 P1 C9 105.9(3) . . . . ?
C27 Fe1 P1 C9 91.9(2) . . . . ?
C30 Fe1 P1 C9 21.6(4) . . . . ?
P2 Fe1 P1 C9 -77.81(18) . . . . ?
Br1 Fe1 P1 C9 -167.92(17) . . . . ?
C28 Fe1 P1 C1 169.1(2) . . . . ?
C29 Fe1 P1 C1 135.1(2) . . . . ?
C31 Fe1 P1 C1 -138.1(3) . . . . ?
C27 Fe1 P1 C1 -152.1(2) . . . . ?
C30 Fe1 P1 C1 137.5(4) . . . . ?
P2 Fe1 P1 C1 38.12(16) . . . . ?
Br1 Fe1 P1 C1 -51.99(16) . . . . ?
C9 P1 C3 C4 -34.6(4) . . . . ?
C1 P1 C3 C4 -139.4(4) . . . . ?
Fe1 P1 C3 C4 99.4(4) . . . . ?
C9 P1 C3 C8 148.8(4) . . . . ?
C1 P1 C3 C8 43.9(5) . . . . ?
Fe1 P1 C3 C8 -77.3(4) . . . . ?
C8 C3 C4 C5 0.3(8) . . . . ?
P1 C3 C4 C5 -176.4(4) . . . . ?
C3 C4 C5 C6 1.5(8) . . . . ?
C4 C5 C6 C7 -2.4(8) . . . . ?
C5 C6 C7 C8 1.5(9) . . . . ?
C6 C7 C8 C3 0.3(8) . . . . ?
C4 C3 C8 C7 -1.2(8) . . . . ?
P1 C3 C8 C7 175.6(4) . . . . ?
C3 P1 C9 C10 125.5(4) . . . . ?
C1 P1 C9 C10 -127.8(4) . . . . ?
Fe1 P1 C9 C10 -8.5(5) . . . . ?
C3 P1 C9 C14 -58.6(4) . . . . ?
C1 P1 C9 C14 48.1(4) . . . . ?
Fe1 P1 C9 C14 167.4(3) . . . . ?
C14 C9 C10 C11 -0.6(7) . . . . ?
P1 C9 C10 C11 175.4(4) . . . . ?
C9 C10 C11 C12 -0.6(8) . . . . ?
C10 C11 C12 C13 0.3(8) . . . . ?
C11 C12 C13 C14 1.1(8) . . . . ?
C12 C13 C14 C9 -2.3(8) . . . . ?
C10 C9 C14 C13 2.0(8) . . . . ?
P1 C9 C14 C13 -174.0(4) . . . . ?
C1 C2 P2 C21 -98.7(3) . . . . ?
C1 C2 P2 C15 157.1(3) . . . . ?
C1 C2 P2 Fe1 26.8(4) . . . . ?
C28 Fe1 P2 C21 -7.1(3) . . . . ?
C29 Fe1 P2 C21 -35.4(2) . . . . ?
C31 Fe1 P2 C21 -101.0(3) . . . . ?
C27 Fe1 P2 C21 -50.4(6) . . . . ?
C30 Fe1 P2 C21 -75.8(2) . . . . ?
P1 Fe1 P2 C21 81.99(19) . . . . ?
Br1 Fe1 P2 C21 171.65(19) . . . . ?
C28 Fe1 P2 C15 118.8(3) . . . . ?
C29 Fe1 P2 C15 90.6(2) . . . . ?
C31 Fe1 P2 C15 25.0(3) . . . . ?
C27 Fe1 P2 C15 75.6(6) . . . . ?
C30 Fe1 P2 C15 50.2(2) . . . . ?
P1 Fe1 P2 C15 -152.03(19) . . . . ?
Br1 Fe1 P2 C15 -62.36(19) . . . . ?
C28 Fe1 P2 C2 -125.4(3) . . . . ?
C29 Fe1 P2 C2 -153.7(2) . . . . ?
C31 Fe1 P2 C2 140.8(2) . . . . ?
C27 Fe1 P2 C2 -168.6(6) . . . . ?
C30 Fe1 P2 C2 165.9(2) . . . . ?
P1 Fe1 P2 C2 -36.27(17) . . . . ?
Br1 Fe1 P2 C2 53.39(17) . . . . ?
C21 P2 C15 C16 -26.1(5) . . . . ?
C2 P2 C15 C16 81.7(4) . . . . ?
Fe1 P2 C15 C16 -158.8(4) . . . . ?
C21 P2 C15 C20 154.3(4) . . . . ?
C2 P2 C15 C20 -97.9(4) . . . . ?
Fe1 P2 C15 C20 21.6(5) . . . . ?
C20 C15 C16 C17 -0.2(8) . . . . ?
P2 C15 C16 C17 -179.8(4) . . . . ?
C15 C16 C17 C18 -1.1(8) . . . . ?
C16 C17 C18 C19 2.0(9) . . . . ?
C17 C18 C19 C20 -1.5(9) . . . . ?
C16 C15 C20 C19 0.8(8) . . . . ?
P2 C15 C20 C19 -179.6(4) . . . . ?
C18 C19 C20 C15 0.1(9) . . . . ?
C15 P2 C21 C22 119.6(4) . . . . ?
C2 P2 C21 C22 15.9(5) . . . . ?
Fe1 P2 C21 C22 -103.8(4) . . . . ?
C15 P2 C21 C26 -63.4(4) . . . . ?
C2 P2 C21 C26 -167.1(4) . . . . ?
Fe1 P2 C21 C26 73.2(4) . . . . ?
C26 C21 C22 C23 -2.5(7) . . . . ?
P2 C21 C22 C23 174.5(4) . . . . ?
C21 C22 C23 C24 1.9(8) . . . . ?
C22 C23 C24 C25 0.2(8) . . . . ?
C23 C24 C25 C26 -1.6(8) . . . . ?
C24 C25 C26 C21 0.9(8) . . . . ?
C22 C21 C26 C25 1.1(8) . . . . ?
P2 C21 C26 C25 -176.1(4) . . . . ?
C29 Fe1 C27 C28 37.5(3) . . . . ?
C31 Fe1 C27 C28 116.0(4) . . . . ?
C30 Fe1 C27 C28 80.7(3) . . . . ?
P1 Fe1 C27 C28 -76.7(3) . . . . ?
P2 Fe1 C27 C28 53.5(7) . . . . ?
Br1 Fe1 C27 C28 -169.3(3) . . . . ?
C28 Fe1 C27 C31 -116.0(4) . . . . ?
C29 Fe1 C27 C31 -78.5(3) . . . . ?
C30 Fe1 C27 C31 -35.3(3) . . . . ?
P1 Fe1 C27 C31 167.3(2) . . . . ?
P2 Fe1 C27 C31 -62.5(7) . . . . ?
Br1 Fe1 C27 C31 74.7(3) . . . . ?
C28 Fe1 C27 Si1 128.7(6) . . . . ?
C29 Fe1 C27 Si1 166.2(5) . . . . ?
C31 Fe1 C27 Si1 -115.3(5) . . . . ?
C30 Fe1 C27 Si1 -150.6(4) . . . . ?
P1 Fe1 C27 Si1 52.0(4) . . . . ?
P2 Fe1 C27 Si1 -177.8(2) . . . . ?
Br1 Fe1 C27 Si1 -40.6(4) . . . . ?
C31 C27 C28 C29 -0.8(5) . . . . ?
Si1 C27 C28 C29 160.0(4) . . . . ?
Fe1 C27 C28 C29 -60.7(3) . . . . ?
C31 C27 C28 Fe1 59.9(3) . . . . ?
Si1 C27 C28 Fe1 -139.3(4) . . . . ?
C31 Fe1 C28 C29 80.3(3) . . . . ?
C27 Fe1 C28 C29 119.3(4) . . . . ?
C30 Fe1 C28 C29 37.6(3) . . . . ?
P1 Fe1 C28 C29 -130.0(2) . . . . ?
P2 Fe1 C28 C29 -46.5(3) . . . . ?
Br1 Fe1 C28 C29 135.4(2) . . . . ?
C29 Fe1 C28 C27 -119.3(4) . . . . ?
C31 Fe1 C28 C27 -38.9(3) . . . . ?
C30 Fe1 C28 C27 -81.6(3) . . . . ?
P1 Fe1 C28 C27 110.7(3) . . . . ?
P2 Fe1 C28 C27 -165.7(2) . . . . ?
Br1 Fe1 C28 C27 16.1(4) . . . . ?
C27 C28 C29 C30 -0.5(5) . . . . ?
Fe1 C28 C29 C30 -62.8(3) . . . . ?
C27 C28 C29 Fe1 62.2(3) . . . . ?
C31 Fe1 C29 C28 -80.6(3) . . . . ?
C27 Fe1 C29 C28 -37.3(3) . . . . ?
C30 Fe1 C29 C28 -118.5(4) . . . . ?
P1 Fe1 C29 C28 60.0(3) . . . . ?
P2 Fe1 C29 C28 146.4(2) . . . . ?
Br1 Fe1 C29 C28 -105.2(3) . . . . ?
C28 Fe1 C29 C30 118.5(4) . . . . ?
C31 Fe1 C29 C30 37.9(3) . . . . ?
C27 Fe1 C29 C30 81.2(3) . . . . ?
P1 Fe1 C29 C30 178.5(2) . . . . ?
P2 Fe1 C29 C30 -95.1(2) . . . . ?
Br1 Fe1 C29 C30 13.4(4) . . . . ?
C28 C29 C30 C31 1.7(5) . . . . ?
Fe1 C29 C30 C31 -59.0(3) . . . . ?
C28 C29 C30 Si2 -156.1(4) . . . . ?
Fe1 C29 C30 Si2 143.2(4) . . . . ?
C28 C29 C30 Fe1 60.7(3) . . . . ?
C28 Fe1 C30 C31 79.3(3) . . . . ?
C29 Fe1 C30 C31 117.2(4) . . . . ?
C27 Fe1 C30 C31 35.8(3) . . . . ?
P1 Fe1 C30 C31 113.8(4) . . . . ?
P2 Fe1 C30 C31 -150.4(2) . . . . ?
Br1 Fe1 C30 C31 -55.9(3) . . . . ?
C28 Fe1 C30 C29 -37.9(3) . . . . ?
C31 Fe1 C30 C29 -117.2(4) . . . . ?
C27 Fe1 C30 C29 -81.4(3) . . . . ?
P1 Fe1 C30 C29 -3.4(5) . . . . ?
P2 Fe1 C30 C29 92.4(3) . . . . ?
Br1 Fe1 C30 C29 -173.1(2) . . . . ?
C28 Fe1 C30 Si2 -170.2(4) . . . . ?
C29 Fe1 C30 Si2 -132.2(5) . . . . ?
C31 Fe1 C30 Si2 110.6(5) . . . . ?
C27 Fe1 C30 Si2 146.3(4) . . . . ?
P1 Fe1 C30 Si2 -135.7(3) . . . . ?
P2 Fe1 C30 Si2 -39.8(4) . . . . ?
Br1 Fe1 C30 Si2 54.6(4) . . . . ?
C29 C30 C31 C27 -2.3(5) . . . . ?
Si2 C30 C31 C27 159.2(3) . . . . ?
Fe1 C30 C31 C27 -60.2(3) . . . . ?
C29 C30 C31 Fe1 57.9(3) . . . . ?
Si2 C30 C31 Fe1 -140.5(3) . . . . ?
C28 C27 C31 C30 2.0(5) . . . . ?
Si1 C27 C31 C30 -161.1(3) . . . . ?
Fe1 C27 C31 C30 60.7(3) . . . . ?
C28 C27 C31 Fe1 -58.8(3) . . . . ?
Si1 C27 C31 Fe1 138.1(3) . . . . ?
C28 Fe1 C31 C30 -82.9(3) . . . . ?
C29 Fe1 C31 C30 -38.7(3) . . . . ?
C27 Fe1 C31 C30 -122.1(4) . . . . ?
P1 Fe1 C31 C30 -143.5(2) . . . . ?
P2 Fe1 C31 C30 41.6(3) . . . . ?
Br1 Fe1 C31 C30 129.9(2) . . . . ?
C28 Fe1 C31 C27 39.3(3) . . . . ?
C29 Fe1 C31 C27 83.5(3) . . . . ?
C30 Fe1 C31 C27 122.1(4) . . . . ?
P1 Fe1 C31 C27 -21.3(4) . . . . ?
P2 Fe1 C31 C27 163.7(2) . . . . ?
Br1 Fe1 C31 C27 -108.0(3) . . . . ?
C28 C27 Si1 C33 132.3(5) . . . . ?
C31 C27 Si1 C33 -69.9(5) . . . . ?
Fe1 C27 Si1 C33 26.1(5) . . . . ?
C28 C27 Si1 C34 6.4(6) . . . . ?
C31 C27 Si1 C34 164.3(4) . . . . ?
Fe1 C27 Si1 C34 -99.8(4) . . . . ?
C28 C27 Si1 C32 -109.3(5) . . . . ?
C31 C27 Si1 C32 48.5(4) . . . . ?
Fe1 C27 Si1 C32 144.5(4) . . . . ?
C31 C30 Si2 C37 32.0(5) . . . . ?
C29 C30 Si2 C37 -172.7(5) . . . . ?
Fe1 C30 Si2 C37 -61.2(5) . . . . ?
C31 C30 Si2 C35 157.7(4) . . . . ?
C29 C30 Si2 C35 -47.0(5) . . . . ?
Fe1 C30 Si2 C35 64.5(5) . . . . ?
C31 C30 Si2 C36 -83.7(4) . . . . ?
C29 C30 Si2 C36 71.6(5) . . . . ?
Fe1 C30 Si2 C36 -176.9(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.973
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.479
_refine_diff_density_min         -1.047
_refine_diff_density_rms         0.154
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5Br
_database_code_depnum_ccdc_archive 'CCDC 1049723'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_nottingham_internal_coll_name   LHSSLF
_nottingham_internal_coll_number 11049
_nottingham_internal_coll_client AC/STL
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time ?
_nottingham_internal_coll_frame_width ?
_nottingham_internal_coll_user   pczwl
_nottingham_internal_coll_date   3/1/2012
_nottingham_internal_coll_location NOTTS
_nottingham_internal_coll_instrument ?
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date pczwl
_nottingham_internal_process_user 3/1/2012
_nottingham_internal_solution_date ?
_nottingham_internal_solution_user AC
_nottingham_internal_refinement_date 6/5/2015
_nottingham_internal_refinement_user pczwl
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date 6/5/2015
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 6/5/2015
_refine_special_details          
;
The solvent toluene molecule is disordered across a centre of inversion. The 
molecule was refined as a half-occupied complete molecule, with bonds to the 
symmetry equivalent suppressed. Chemically equivalent bonds and angles of the 
toluene were restrained to be approximately equal. Similarity restraints were 
applied to the isoptropic thermal parameters.
;
_audit_creation_date             2015-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H45 Br Fe P2, 0.5(C7 H8)'
_chemical_formula_sum            'C42.50 H49 Br Fe P2'
_chemical_formula_weight         757.51
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C42.5 H49 Br Fe P2'
_chemical_oxdiff_usercomment     
'LHSSLF #11049 IN FOMBLIN FILM ON MICROMOUNT FOR LHS/STL'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.0960(6)
_cell_length_b                   11.5845(4)
_cell_length_c                   21.4822(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.135(4)
_cell_angle_gamma                90
_cell_volume                     3643.0(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6262
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.5101
_cell_measurement_theta_min      3.2356
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    5.645
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_correction_T_min  0.649
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.381
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1580
_exptl_crystal_size_max          0.1566
_exptl_crystal_size_mid          0.0293
_exptl_crystal_size_min          0.0199
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0574
_diffrn_reflns_av_unetI/netI     0.0715
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16175
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.683
_diffrn_reflns_theta_min         4.367
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -32.00   -2.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.9127  125.0000   90.0000 30

#__ type_ start__ end____ width___ exp.time_
  2 omega  -24.00   64.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127  -38.0000 -150.0000 88

#__ type_ start__ end____ width___ exp.time_
  3 omega   23.00   99.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127   57.0000    0.0000 76

#__ type_ start__ end____ width___ exp.time_
  4 omega   23.00   58.00   1.0000   60.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127   38.0000 -109.0000 35

#__ type_ start__ end____ width___ exp.time_
  5 omega   33.00   59.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
  6 omega   49.00   75.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000  -60.0000 26

#__ type_ start__ end____ width___ exp.time_
  7 omega   33.00   65.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  150.0000 32

#__ type_ start__ end____ width___ exp.time_
  8 omega   34.00   68.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  -30.0000 34

#__ type_ start__ end____ width___ exp.time_
  9 omega   38.00   72.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000   90.0000 34

#__ type_ start__ end____ width___ exp.time_
 10 omega   44.00   99.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -95.0000   30.0000 55

#__ type_ start__ end____ width___ exp.time_
 11 omega   33.00   68.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000  120.0000 35

#__ type_ start__ end____ width___ exp.time_
 12 omega   92.00  156.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   38.0000 -109.0000 64

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00   64.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
 14 omega  133.00  158.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   30.0000 -150.0000 25

#__ type_ start__ end____ width___ exp.time_
 15 omega   35.00   68.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -30.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
 16 omega  103.00  153.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  125.0000 -180.0000 50

#__ type_ start__ end____ width___ exp.time_
 17 omega   90.00  145.00   1.0000  240.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   30.0000    0.0000 55
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0745059000
_diffrn_orient_matrix_UB_12      -0.0642562000
_diffrn_orient_matrix_UB_13      -0.0496925000
_diffrn_orient_matrix_UB_21      0.0643512000
_diffrn_orient_matrix_UB_22      -0.0072462000
_diffrn_orient_matrix_UB_23      -0.0456130000
_diffrn_orient_matrix_UB_31      0.0370591000
_diffrn_orient_matrix_UB_32      -0.1162314000
_diffrn_orient_matrix_UB_33      0.0303044000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5695
_reflns_number_total             7255
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.400
_refine_diff_density_min         -0.569
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     423
_refine_ls_number_reflns         7255
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+13.1285P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1009
_refine_ls_wR_factor_ref         0.1081
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-C40 \\sim C40-C46
 with sigma of 0.02
 C42-C41 \\sim C46-C41
 with sigma of 0.02
 C42-C43 \\sim C46-C45
 with sigma of 0.02
 C45-C44 \\sim C43-C44
 with sigma of 0.02
 C41-C43 \\sim C41-C45
 with sigma of 0.02
 C44-C46 \\sim C44-C42
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C44 \\sim C45 \\sim C46 \\sim C41 \\sim C42 \\sim C43 \\sim C40: within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C44(0.5) H44(0.5) C45(0.5) H45(0.5) C46(0.5) H46(0.5) C41(0.5)
 C42(0.5) H42(0.5) C43(0.5) H43(0.5) C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C30(H30), C31(H31),
 C44(H44), C45(H45), C46(H46), C42(H42), C43(H43)
5.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Br1 Br 0.38226(3) 0.57216(4) 0.39496(2) 0.01515(10) Uani 1 1 d . . . . .
Fe1 Fe 0.23939(4) 0.45990(5) 0.35832(3) 0.01046(13) Uani 1 1 d . . . . .
C1 C 0.4089(3) 0.2763(4) 0.41612(18) 0.0155(8) Uani 1 1 d . . . . .
H1A H 0.4188 0.1921 0.4216 0.019 Uiso 1 1 calc R . . . .
H1B H 0.4668 0.3117 0.4117 0.019 Uiso 1 1 calc R . . . .
C2 C 0.3832(3) 0.3261(4) 0.47592(18) 0.0146(8) Uani 1 1 d . . . . .
H2A H 0.4253 0.3902 0.4935 0.017 Uiso 1 1 calc R . . . .
H2B H 0.3906 0.2655 0.5093 0.017 Uiso 1 1 calc R . . . .
P1 P 0.31752(6) 0.30444(9) 0.34187(4) 0.01207(19) Uani 1 1 d . . . . .
C3 C 0.3850(3) 0.2981(4) 0.28082(19) 0.0161(8) Uani 1 1 d . . . . .
C4 C 0.3663(3) 0.2183(4) 0.2302(2) 0.0208(9) Uani 1 1 d . . . . .
H4 H 0.3152 0.1683 0.2251 0.025 Uiso 1 1 calc R . . . .
C5 C 0.4219(3) 0.2119(4) 0.1875(2) 0.0263(10) Uani 1 1 d . . . . .
H5 H 0.4091 0.1567 0.1537 0.032 Uiso 1 1 calc R . . . .
C6 C 0.4959(3) 0.2852(4) 0.1938(2) 0.0237(9) Uani 1 1 d . . . . .
H6 H 0.5347 0.2794 0.1651 0.028 Uiso 1 1 calc R . . . .
C7 C 0.5131(3) 0.3679(4) 0.2425(2) 0.0218(9) Uani 1 1 d . . . . .
H7 H 0.5622 0.4207 0.2458 0.026 Uiso 1 1 calc R . . . .
C8 C 0.4586(3) 0.3734(4) 0.2862(2) 0.0179(8) Uani 1 1 d . . . . .
H8 H 0.4716 0.4287 0.3198 0.021 Uiso 1 1 calc R . . . .
C9 C 0.2578(3) 0.1637(4) 0.32756(18) 0.0145(8) Uani 1 1 d . . . . .
C10 C 0.1623(3) 0.1573(4) 0.31326(18) 0.0162(8) Uani 1 1 d . . . . .
H10 H 0.1276 0.2257 0.3132 0.019 Uiso 1 1 calc R . . . .
C11 C 0.1179(3) 0.0519(4) 0.29913(19) 0.0172(8) Uani 1 1 d . . . . .
H11 H 0.0530 0.0485 0.2885 0.021 Uiso 1 1 calc R . . . .
C12 C 0.1686(3) -0.0483(4) 0.3007(2) 0.0204(9) Uani 1 1 d . . . . .
H12 H 0.1385 -0.1203 0.2904 0.025 Uiso 1 1 calc R . . . .
C13 C 0.2635(3) -0.0437(4) 0.3171(2) 0.0208(9) Uani 1 1 d . . . . .
H13 H 0.2981 -0.1128 0.3194 0.025 Uiso 1 1 calc R . . . .
C14 C 0.3072(3) 0.0612(4) 0.33013(19) 0.0162(8) Uani 1 1 d . . . . .
H14 H 0.3721 0.0638 0.3410 0.019 Uiso 1 1 calc R . . . .
P2 P 0.26484(6) 0.37947(9) 0.45685(4) 0.01104(19) Uani 1 1 d . . . . .
C15 C 0.2658(3) 0.4554(3) 0.53228(18) 0.0140(8) Uani 1 1 d . . . . .
C16 C 0.3215(3) 0.5536(4) 0.54774(19) 0.0185(9) Uani 1 1 d . . . . .
H16 H 0.3574 0.5785 0.5196 0.022 Uiso 1 1 calc R . . . .
C17 C 0.3243(3) 0.6141(4) 0.6036(2) 0.0202(9) Uani 1 1 d . . . . .
H17 H 0.3624 0.6801 0.6138 0.024 Uiso 1 1 calc R . . . .
C18 C 0.2716(3) 0.5791(4) 0.64511(19) 0.0197(8) Uani 1 1 d . . . . .
H18 H 0.2732 0.6217 0.6832 0.024 Uiso 1 1 calc R . . . .
C19 C 0.2171(3) 0.4827(4) 0.63092(19) 0.0183(8) Uani 1 1 d . . . . .
H19 H 0.1812 0.4587 0.6593 0.022 Uiso 1 1 calc R . . . .
C20 C 0.2144(3) 0.4199(4) 0.57478(18) 0.0179(8) Uani 1 1 d . . . . .
H20 H 0.1774 0.3528 0.5655 0.021 Uiso 1 1 calc R . . . .
C21 C 0.1981(3) 0.2497(3) 0.46372(17) 0.0123(7) Uani 1 1 d . . . . .
C22 C 0.1034(3) 0.2585(4) 0.45631(18) 0.0156(8) Uani 1 1 d . . . . .
H22 H 0.0750 0.3321 0.4497 0.019 Uiso 1 1 calc R . . . .
C23 C 0.0508(3) 0.1610(4) 0.45846(19) 0.0173(8) Uani 1 1 d . . . . .
H23 H -0.0130 0.1687 0.4547 0.021 Uiso 1 1 calc R . . . .
C24 C 0.0904(3) 0.0532(4) 0.4660(2) 0.0198(9) Uani 1 1 d . . . . .
H24 H 0.0537 -0.0134 0.4658 0.024 Uiso 1 1 calc R . . . .
C25 C 0.1838(3) 0.0420(4) 0.4740(2) 0.0184(8) Uani 1 1 d . . . . .
H25 H 0.2113 -0.0322 0.4797 0.022 Uiso 1 1 calc R . . . .
C26 C 0.2374(3) 0.1404(4) 0.47354(19) 0.0157(8) Uani 1 1 d . . . . .
H26 H 0.3017 0.1325 0.4801 0.019 Uiso 1 1 calc R . . . .
C27 C 0.1856(3) 0.5356(4) 0.26591(18) 0.0148(8) Uani 1 1 d . . . . .
C28 C 0.1798(3) 0.6160(4) 0.31518(18) 0.0143(8) Uani 1 1 d . . . . .
H28 H 0.2091 0.6892 0.3212 0.017 Uiso 1 1 calc R . . . .
C29 C 0.1241(3) 0.5707(4) 0.35372(18) 0.0154(8) Uani 1 1 d . . . . .
C30 C 0.0975(3) 0.4580(4) 0.33024(18) 0.0143(8) Uani 1 1 d . . . . .
H30 H 0.0613 0.4058 0.3477 0.017 Uiso 1 1 calc R . . . .
C31 C 0.1341(3) 0.4366(4) 0.27606(18) 0.0152(8) Uani 1 1 d . . . . .
H31 H 0.1259 0.3681 0.2510 0.018 Uiso 1 1 calc R . . . .
C32 C 0.2175(3) 0.5654(4) 0.20555(19) 0.0193(8) Uani 1 1 d . . . . .
C33 C 0.1485(3) 0.6546(5) 0.1687(2) 0.0273(10) Uani 1 1 d . . . . .
H33A H 0.0870 0.6213 0.1587 0.041 Uiso 1 1 calc GR . . . .
H33B H 0.1648 0.6757 0.1288 0.041 Uiso 1 1 calc GR . . . .
H33C H 0.1498 0.7237 0.1953 0.041 Uiso 1 1 calc GR . . . .
C34 C 0.2160(4) 0.4597(4) 0.1628(2) 0.0301(11) Uani 1 1 d . . . . .
H34A H 0.2546 0.3989 0.1873 0.045 Uiso 1 1 calc GR . . . .
H34B H 0.2393 0.4809 0.1256 0.045 Uiso 1 1 calc GR . . . .
H34C H 0.1532 0.4313 0.1481 0.045 Uiso 1 1 calc GR . . . .
C35 C 0.3130(3) 0.6189(4) 0.2223(2) 0.0201(9) Uani 1 1 d . . . . .
H35A H 0.3128 0.6885 0.2482 0.030 Uiso 1 1 calc GR . . . .
H35B H 0.3306 0.6394 0.1827 0.030 Uiso 1 1 calc GR . . . .
H35C H 0.3568 0.5632 0.2467 0.030 Uiso 1 1 calc GR . . . .
C36 C 0.0849(3) 0.6444(4) 0.3995(2) 0.0171(8) Uani 1 1 d . . . . .
C37 C 0.1566(3) 0.7284(4) 0.4377(2) 0.0198(9) Uani 1 1 d . . . . .
H37A H 0.2098 0.6849 0.4614 0.030 Uiso 1 1 calc GR . . . .
H37B H 0.1303 0.7718 0.4680 0.030 Uiso 1 1 calc GR . . . .
H37C H 0.1754 0.7822 0.4081 0.030 Uiso 1 1 calc GR . . . .
C38 C 0.0465(3) 0.5721(4) 0.4462(2) 0.0186(8) Uani 1 1 d . . . . .
H38A H -0.0001 0.5193 0.4220 0.028 Uiso 1 1 calc GR . . . .
H38B H 0.0190 0.6232 0.4727 0.028 Uiso 1 1 calc GR . . . .
H38C H 0.0959 0.5276 0.4739 0.028 Uiso 1 1 calc GR . . . .
C39 C 0.0055(3) 0.7160(4) 0.3581(2) 0.0211(9) Uani 1 1 d . . . . .
H39A H 0.0288 0.7653 0.3286 0.032 Uiso 1 1 calc GR . . . .
H39B H -0.0215 0.7644 0.3861 0.032 Uiso 1 1 calc GR . . . .
H39C H -0.0412 0.6638 0.3334 0.032 Uiso 1 1 calc GR . . . .
C44 C 0.3962(8) -0.1065(10) 0.5278(5) 0.035(2) Uiso 0.5 1 d D U P A -1
H44 H 0.3522 -0.1578 0.5374 0.042 Uiso 0.5 1 calc R . P A -1
C45 C 0.4269(8) -0.0198(11) 0.5664(6) 0.049(3) Uiso 0.5 1 d D U P A -1
H45 H 0.4024 -0.0067 0.6025 0.059 Uiso 0.5 1 calc R . P A -1
C46 C 0.4891(8) 0.0473(11) 0.5565(6) 0.043(3) Uiso 0.5 1 d D U P A -1
H46 H 0.5104 0.1072 0.5867 0.051 Uiso 0.5 1 calc R . P A -1
C41 C 0.5281(7) 0.0375(9) 0.5027(5) 0.037(2) Uiso 0.5 1 d D U P A -1
C42 C 0.4924(6) -0.0549(8) 0.4613(4) 0.0196(18) Uiso 0.5 1 d D U P A -1
H42 H 0.5156 -0.0680 0.4246 0.024 Uiso 0.5 1 calc R . P A -1
C43 C 0.4285(7) -0.1234(10) 0.4719(5) 0.039(2) Uiso 0.5 1 d D U P A -1
H43 H 0.4042 -0.1834 0.4425 0.047 Uiso 0.5 1 calc R . P A -1
C40 C 0.6032(8) 0.1244(11) 0.4980(6) 0.037(3) Uiso 0.5 1 d D U P A -1
H40A H 0.5813 0.2030 0.5020 0.055 Uiso 0.5 1 calc GR . P A -1
H40B H 0.6184 0.1157 0.4564 0.055 Uiso 0.5 1 calc GR . P A -1
H40C H 0.6578 0.1097 0.5326 0.055 Uiso 0.5 1 calc GR . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.4765(7) . ?
Fe1 P1 2.2278(11) . ?
Fe1 P2 2.2579(11) . ?
Fe1 C27 2.141(4) . ?
Fe1 C28 2.129(4) . ?
Fe1 C29 2.146(4) . ?
Fe1 C30 2.079(4) . ?
Fe1 C31 2.085(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.542(5) . ?
C1 P1 1.865(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 P2 1.840(4) . ?
P1 C3 1.848(4) . ?
P1 C9 1.853(4) . ?
C3 C4 1.402(6) . ?
C3 C8 1.394(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.383(7) . ?
C6 H6 0.9500 . ?
C6 C7 1.395(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.394(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.400(6) . ?
C9 C14 1.397(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.386(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.390(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.378(6) . ?
C14 H14 0.9500 . ?
P2 C15 1.841(4) . ?
P2 C21 1.835(4) . ?
C15 C16 1.406(6) . ?
C15 C20 1.396(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.382(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.376(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.401(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(5) . ?
C21 C26 1.392(6) . ?
C22 H22 0.9500 . ?
C22 C23 1.388(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.401(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.428(6) . ?
C27 C31 1.432(6) . ?
C27 C32 1.529(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.417(6) . ?
C29 C30 1.422(6) . ?
C29 C36 1.527(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.428(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.542(6) . ?
C32 C34 1.527(7) . ?
C32 C35 1.529(6) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.536(6) . ?
C36 C38 1.525(6) . ?
C36 C39 1.548(6) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C44 H44 0.9500 . ?
C44 C45 1.313(14) . ?
C44 C43 1.416(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.276(14) . ?
C46 H46 0.9500 . ?
C46 C41 1.424(12) . ?
C41 C42 1.412(12) . ?
C41 C40 1.537(16) . ?
C42 H42 0.9500 . ?
C42 C43 1.312(13) . ?
C43 H43 0.9500 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?

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
P1 Fe1 Br1 91.22(3) . . ?
P1 Fe1 P2 80.77(4) . . ?
P2 Fe1 Br1 89.04(3) . . ?
C27 Fe1 Br1 100.57(11) . . ?
C27 Fe1 P1 106.26(12) . . ?
C27 Fe1 P2 167.82(11) . . ?
C27 Fe1 C29 65.93(15) . . ?
C28 Fe1 Br1 86.26(11) . . ?
C28 Fe1 P1 143.27(11) . . ?
C28 Fe1 P2 135.71(11) . . ?
C28 Fe1 C27 39.08(16) . . ?
C28 Fe1 C29 38.73(15) . . ?
C29 Fe1 Br1 109.52(12) . . ?
C29 Fe1 P1 158.65(12) . . ?
C29 Fe1 P2 103.92(11) . . ?
C30 Fe1 Br1 148.58(12) . . ?
C30 Fe1 P1 119.57(12) . . ?
C30 Fe1 P2 101.25(11) . . ?
C30 Fe1 C27 66.69(15) . . ?
C30 Fe1 C28 65.59(15) . . ?
C30 Fe1 C29 39.29(16) . . ?
C30 Fe1 C31 40.09(15) . . ?
C31 Fe1 Br1 139.60(11) . . ?
C31 Fe1 P1 94.82(12) . . ?
C31 Fe1 P2 131.36(12) . . ?
C31 Fe1 C27 39.58(16) . . ?
C31 Fe1 C28 65.66(16) . . ?
C31 Fe1 C29 66.23(15) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
C2 C1 P1 111.3(3) . . ?
P1 C1 H1A 109.4 . . ?
P1 C1 H1B 109.4 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C1 C2 P2 111.6(3) . . ?
H2A C2 H2B 108.0 . . ?
P2 C2 H2A 109.3 . . ?
P2 C2 H2B 109.3 . . ?
C1 P1 Fe1 108.38(14) . . ?
C3 P1 Fe1 123.32(14) . . ?
C3 P1 C1 100.32(18) . . ?
C3 P1 C9 100.24(18) . . ?
C9 P1 Fe1 118.87(13) . . ?
C9 P1 C1 102.51(19) . . ?
C4 C3 P1 122.4(3) . . ?
C8 C3 P1 118.9(3) . . ?
C8 C3 C4 118.8(4) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 C3 120.6(4) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 119.8 . . ?
C6 C5 C4 120.4(4) . . ?
C6 C5 H5 119.8 . . ?
C5 C6 H6 120.2 . . ?
C5 C6 C7 119.6(4) . . ?
C7 C6 H6 120.2 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.3(4) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 H8 119.8 . . ?
C7 C8 C3 120.4(4) . . ?
C7 C8 H8 119.8 . . ?
C10 C9 P1 121.0(3) . . ?
C14 C9 P1 120.5(3) . . ?
C14 C9 C10 118.4(4) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(4) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.2 . . ?
C12 C11 C10 119.7(4) . . ?
C12 C11 H11 120.2 . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.5 . . ?
C13 C14 C9 121.1(4) . . ?
C13 C14 H14 119.5 . . ?
C2 P2 Fe1 106.31(12) . . ?
C2 P2 C15 99.55(18) . . ?
C15 P2 Fe1 126.24(13) . . ?
C21 P2 Fe1 116.26(12) . . ?
C21 P2 C2 103.25(18) . . ?
C21 P2 C15 101.94(18) . . ?
C16 C15 P2 118.1(3) . . ?
C20 C15 P2 123.3(3) . . ?
C20 C15 C16 118.6(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 119.9 . . ?
C18 C19 C20 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C15 C20 C19 120.4(4) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 P2 119.7(3) . . ?
C26 C21 P2 122.4(3) . . ?
C26 C21 C22 117.9(4) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.9(4) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.8 . . ?
C24 C23 C22 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(4) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(4) . . ?
C26 C25 H25 120.1 . . ?
C21 C26 C25 121.0(4) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C28 C27 Fe1 70.0(2) . . ?
C28 C27 C31 106.0(3) . . ?
C28 C27 C32 124.8(4) . . ?
C31 C27 Fe1 68.1(2) . . ?
C31 C27 C32 127.2(4) . . ?
C32 C27 Fe1 138.7(3) . . ?
Fe1 C28 H28 124.4 . . ?
C27 C28 Fe1 70.9(2) . . ?
C27 C28 H28 124.9 . . ?
C29 C28 Fe1 71.3(2) . . ?
C29 C28 C27 110.1(4) . . ?
C29 C28 H28 124.9 . . ?
C28 C29 Fe1 70.0(2) . . ?
C28 C29 C30 106.8(4) . . ?
C28 C29 C36 123.3(4) . . ?
C30 C29 Fe1 67.8(2) . . ?
C30 C29 C36 128.4(4) . . ?
C36 C29 Fe1 138.0(3) . . ?
Fe1 C30 H30 122.8 . . ?
C29 C30 Fe1 72.9(2) . . ?
C29 C30 H30 125.8 . . ?
C29 C30 C31 108.5(3) . . ?
C31 C30 Fe1 70.2(2) . . ?
C31 C30 H30 125.8 . . ?
Fe1 C31 H31 123.8 . . ?
C27 C31 Fe1 72.3(2) . . ?
C27 C31 H31 125.8 . . ?
C30 C31 Fe1 69.7(2) . . ?
C30 C31 C27 108.5(4) . . ?
C30 C31 H31 125.8 . . ?
C27 C32 C33 105.8(3) . . ?
C27 C32 C35 111.5(3) . . ?
C34 C32 C27 111.6(4) . . ?
C34 C32 C33 108.7(4) . . ?
C34 C32 C35 110.0(4) . . ?
C35 C32 C33 109.2(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 C37 111.4(3) . . ?
C29 C36 C39 107.3(3) . . ?
C37 C36 C39 108.3(4) . . ?
C38 C36 C29 112.7(4) . . ?
C38 C36 C37 109.1(3) . . ?
C38 C36 C39 107.9(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C44 H44 120.0 . . ?
C45 C44 C43 120.0(12) . . ?
C43 C44 H44 120.0 . . ?
C44 C45 H45 119.3 . . ?
C46 C45 C44 121.5(11) . . ?
C46 C45 H45 119.3 . . ?
C45 C46 H46 118.2 . . ?
C45 C46 C41 123.6(11) . . ?
C41 C46 H46 118.2 . . ?
C46 C41 C40 117.3(8) . . ?
C42 C41 C46 113.7(10) . . ?
C42 C41 C40 129.0(9) . . ?
C41 C42 H42 118.9 . . ?
C43 C42 C41 122.2(10) . . ?
C43 C42 H42 118.9 . . ?
C44 C43 H43 120.5 . . ?
C42 C43 C44 118.9(10) . . ?
C42 C43 H43 120.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?

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
Fe1 P1 C3 C4 -119.5(3) . . . . ?
Fe1 P1 C3 C8 62.2(4) . . . . ?
Fe1 P1 C9 C10 13.9(4) . . . . ?
Fe1 P1 C9 C14 -166.8(3) . . . . ?
Fe1 P2 C15 C16 -52.3(4) . . . . ?
Fe1 P2 C15 C20 128.0(3) . . . . ?
Fe1 P2 C21 C22 -68.1(3) . . . . ?
Fe1 P2 C21 C26 109.2(3) . . . . ?
Fe1 C27 C28 C29 -60.8(3) . . . . ?
Fe1 C27 C31 C30 60.6(3) . . . . ?
Fe1 C27 C32 C33 -161.4(4) . . . . ?
Fe1 C27 C32 C34 80.5(5) . . . . ?
Fe1 C27 C32 C35 -42.9(6) . . . . ?
Fe1 C28 C29 C30 -58.0(3) . . . . ?
Fe1 C28 C29 C36 134.9(4) . . . . ?
Fe1 C29 C30 C31 -61.5(3) . . . . ?
Fe1 C29 C36 C37 53.1(6) . . . . ?
Fe1 C29 C36 C38 -70.0(5) . . . . ?
Fe1 C29 C36 C39 171.4(3) . . . . ?
Fe1 C30 C31 C27 -62.3(3) . . . . ?
C1 C2 P2 Fe1 -37.3(3) . . . . ?
C1 C2 P2 C15 -169.6(3) . . . . ?
C1 C2 P2 C21 85.6(3) . . . . ?
C1 P1 C3 C4 120.2(4) . . . . ?
C1 P1 C3 C8 -58.1(4) . . . . ?
C1 P1 C9 C10 133.3(3) . . . . ?
C1 P1 C9 C14 -47.4(3) . . . . ?
C2 C1 P1 Fe1 25.2(3) . . . . ?
C2 C1 P1 C3 155.7(3) . . . . ?
C2 C1 P1 C9 -101.3(3) . . . . ?
C2 P2 C15 C16 66.2(3) . . . . ?
C2 P2 C15 C20 -113.5(4) . . . . ?
C2 P2 C21 C22 175.9(3) . . . . ?
C2 P2 C21 C26 -6.8(4) . . . . ?
P1 C1 C2 P2 7.8(4) . . . . ?
P1 C3 C4 C5 -176.2(4) . . . . ?
P1 C3 C8 C7 177.4(3) . . . . ?
P1 C9 C10 C11 176.5(3) . . . . ?
P1 C9 C14 C13 -177.5(3) . . . . ?
C3 P1 C9 C10 -123.6(3) . . . . ?
C3 P1 C9 C14 55.7(3) . . . . ?
C3 C4 C5 C6 -0.8(7) . . . . ?
C4 C3 C8 C7 -0.9(6) . . . . ?
C4 C5 C6 C7 -1.6(7) . . . . ?
C5 C6 C7 C8 2.7(7) . . . . ?
C6 C7 C8 C3 -1.5(7) . . . . ?
C8 C3 C4 C5 2.1(7) . . . . ?
C9 P1 C3 C4 15.4(4) . . . . ?
C9 P1 C3 C8 -162.9(3) . . . . ?
C9 C10 C11 C12 1.5(6) . . . . ?
C10 C9 C14 C13 1.8(6) . . . . ?
C10 C11 C12 C13 0.9(6) . . . . ?
C11 C12 C13 C14 -1.9(6) . . . . ?
C12 C13 C14 C9 0.5(6) . . . . ?
C14 C9 C10 C11 -2.9(6) . . . . ?
P2 C15 C16 C17 179.6(3) . . . . ?
P2 C15 C20 C19 -178.9(3) . . . . ?
P2 C21 C22 C23 177.1(3) . . . . ?
P2 C21 C26 C25 -175.3(3) . . . . ?
C15 P2 C21 C22 73.0(3) . . . . ?
C15 P2 C21 C26 -109.7(3) . . . . ?
C15 C16 C17 C18 -0.4(7) . . . . ?
C16 C15 C20 C19 1.3(6) . . . . ?
C16 C17 C18 C19 0.8(7) . . . . ?
C17 C18 C19 C20 -0.1(6) . . . . ?
C18 C19 C20 C15 -0.9(6) . . . . ?
C20 C15 C16 C17 -0.7(6) . . . . ?
C21 P2 C15 C16 172.0(3) . . . . ?
C21 P2 C15 C20 -7.7(4) . . . . ?
C21 C22 C23 C24 -1.9(6) . . . . ?
C22 C21 C26 C25 2.0(6) . . . . ?
C22 C23 C24 C25 2.4(6) . . . . ?
C23 C24 C25 C26 -0.7(6) . . . . ?
C24 C25 C26 C21 -1.6(6) . . . . ?
C26 C21 C22 C23 -0.3(6) . . . . ?
C27 C28 C29 Fe1 60.6(3) . . . . ?
C27 C28 C29 C30 2.5(4) . . . . ?
C27 C28 C29 C36 -164.5(3) . . . . ?
C28 C27 C31 Fe1 -60.1(3) . . . . ?
C28 C27 C31 C30 0.6(4) . . . . ?
C28 C27 C32 C33 -62.2(5) . . . . ?
C28 C27 C32 C34 179.7(4) . . . . ?
C28 C27 C32 C35 56.3(5) . . . . ?
C28 C29 C30 Fe1 59.4(3) . . . . ?
C28 C29 C30 C31 -2.1(4) . . . . ?
C28 C29 C36 C37 -43.6(5) . . . . ?
C28 C29 C36 C38 -166.6(4) . . . . ?
C28 C29 C36 C39 74.7(5) . . . . ?
C29 C30 C31 Fe1 63.2(3) . . . . ?
C29 C30 C31 C27 1.0(4) . . . . ?
C30 C29 C36 C37 152.3(4) . . . . ?
C30 C29 C36 C38 29.3(6) . . . . ?
C30 C29 C36 C39 -89.4(5) . . . . ?
C31 C27 C28 Fe1 58.8(3) . . . . ?
C31 C27 C28 C29 -2.0(4) . . . . ?
C31 C27 C32 C33 99.6(5) . . . . ?
C31 C27 C32 C34 -18.5(6) . . . . ?
C31 C27 C32 C35 -141.8(4) . . . . ?
C32 C27 C28 Fe1 -136.1(4) . . . . ?
C32 C27 C28 C29 163.1(4) . . . . ?
C32 C27 C31 Fe1 135.4(4) . . . . ?
C32 C27 C31 C30 -163.9(4) . . . . ?
C36 C29 C30 Fe1 -134.5(4) . . . . ?
C36 C29 C30 C31 164.0(4) . . . . ?
C44 C45 C46 C41 2(2) . . . . ?
C45 C44 C43 C42 3.4(18) . . . . ?
C45 C46 C41 C42 -0.8(19) . . . . ?
C45 C46 C41 C40 -179.4(13) . . . . ?
C46 C41 C42 C43 0.8(17) . . . . ?
C41 C42 C43 C44 -2.1(16) . . . . ?
C43 C44 C45 C46 -3(2) . . . . ?
C40 C41 C42 C43 179.2(12) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
7 0 7 0.0147 7.0004 -0.0001 6.9981 -0.8693 0.1313 0.4715
-7 0 -7 0.0147 -7.0004 0.0001 -6.9981 0.8693 -0.1313 -0.4715
4 6 2 0.0478 4.0000 5.9999 2.0008 -0.7830 0.1227 -0.4885
-5 -5 -4 0.0622 -5.0001 -4.9999 -4.0002 0.8926 -0.1031 0.2746
4 -5 6 0.0638 4.0004 -5.0001 5.9974 -0.2748 0.0201 0.9112
-6 0 12 0.0100 -5.9999 0.0000 12.0004 -0.1493 -0.9335 0.1413
6 0 -12 0.0100 5.9999 -0.0000 -12.0004 0.1493 0.9335 -0.1413

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2I
_database_code_depnum_ccdc_archive 'CCDC 1049724'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H39 Fe I P2'
_chemical_formula_sum            'C36 H39 Fe I P2'
_chemical_formula_weight         716.36

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   11.070(3)
_cell_length_b                   17.935(5)
_cell_length_c                   16.395(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 108.345(5)
_cell_angle_gamma                90.00
_cell_volume                     3089.6(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    4104
_cell_measurement_theta_min      2.25
_cell_measurement_theta_max      27.42

_exptl_crystal_description       PLATE
_exptl_crystal_colour            BLACK
_exptl_crystal_size_min          0.01
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_max          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1456
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.496
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS 2007/2'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            14588
_diffrn_reflns_av_R_equivalents  0.0892
_diffrn_reflns_av_sigmaI/netI    0.0997
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.25
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5368
_reflns_number_gt                4017
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer(Allen et al., 2004); PLATON (Spek, 2009)'

_refine_special_details          
; 
Phenyl ring was postionally disordered and modeled on parts using 
geometric restraints and C4a has been left isotropic

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0001P)²+66.5291P] 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         5368
_refine_ls_number_parameters     417
_refine_ls_number_restraints     515
_refine_ls_R_factor_all          0.1221
_refine_ls_R_factor_gt           0.0965
_refine_ls_wR_factor_ref         0.2167
_refine_ls_wR_factor_gt          0.2076
_refine_ls_goodness_of_fit_ref   1.253
_refine_ls_restrained_S_all      1.202
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.12925(8) 0.03149(5) 0.36862(6) 0.0322(3) Uani 1 1 d U . .
Fe1 Fe 0.09998(15) 0.17484(9) 0.32497(10) 0.0167(4) Uani 1 1 d U A .
C1 C -0.0060(11) 0.1460(8) 0.4888(8) 0.028(2) Uani 1 1 d U A .
H1A H -0.0727 0.1573 0.5154 0.033 Uiso 1 1 calc R . .
H1B H 0.0144 0.0922 0.4968 0.033 Uiso 1 1 calc R . .
C2 C 0.1123(11) 0.1915(7) 0.5325(7) 0.024(2) Uani 1 1 d U A .
H2A H 0.1664 0.1639 0.5832 0.029 Uiso 1 1 calc R . .
H2B H 0.0872 0.2393 0.5529 0.029 Uiso 1 1 calc R . .
P1 P -0.0655(3) 0.16758(18) 0.37369(19) 0.0194(6) Uani 1 1 d DU . .
C3 C -0.1567(15) 0.2546(9) 0.3734(12) 0.025(3) Uani 0.79(4) 1 d PDU A 1
C4 C -0.1222(18) 0.3215(9) 0.3449(13) 0.027(3) Uani 0.706(16) 1 d PDU A 1
H4 H -0.0519 0.3214 0.3235 0.033 Uiso 0.706(16) 1 calc PR A 1
C5 C -0.1846(16) 0.3892(10) 0.3458(12) 0.029(3) Uani 0.706(16) 1 d PDU A 1
H5 H -0.1572 0.4335 0.3251 0.035 Uiso 0.706(16) 1 calc PR A 1
C6 C -0.2862(16) 0.3904(10) 0.3770(12) 0.031(3) Uani 0.706(16) 1 d PDU A 1
H6 H -0.3293 0.4358 0.3792 0.038 Uiso 0.706(16) 1 calc PR A 1
C7 C -0.3243(19) 0.3252(10) 0.4049(15) 0.030(3) Uani 0.706(16) 1 d PDU A 1
H7 H -0.3954 0.3256 0.4256 0.036 Uiso 0.706(16) 1 calc PR A 1
C8 C -0.2603(15) 0.2577(11) 0.4035(12) 0.028(3) Uani 0.706(16) 1 d PDU A 1
H8 H -0.2887 0.2134 0.4235 0.033 Uiso 0.706(16) 1 calc PR A 1
C9 C -0.1961(11) 0.1004(7) 0.3323(8) 0.027(2) Uani 1 1 d U A .
C10 C -0.2825(13) 0.1105(9) 0.2514(9) 0.041(3) Uani 1 1 d U . .
H10 H -0.2715 0.1513 0.2175 0.049 Uiso 1 1 calc R A .
C11 C -0.3857(13) 0.0624(9) 0.2179(9) 0.044(3) Uani 1 1 d U A .
H11 H -0.4441 0.0707 0.1623 0.052 Uiso 1 1 calc R . .
C12 C -0.4018(12) 0.0031(8) 0.2662(9) 0.037(3) Uani 1 1 d U . .
H12 H -0.4716 -0.0300 0.2441 0.045 Uiso 1 1 calc R A .
C13 C -0.3162(12) -0.0084(8) 0.3470(10) 0.037(3) Uani 1 1 d U A .
H13 H -0.3276 -0.0494 0.3805 0.044 Uiso 1 1 calc R . .
C14 C -0.2135(11) 0.0393(8) 0.3796(9) 0.033(3) Uani 1 1 d U . .
H14 H -0.1545 0.0301 0.4349 0.039 Uiso 1 1 calc R A .
P2 P 0.2057(3) 0.21092(17) 0.45690(18) 0.0162(6) Uani 1 1 d U . .
C15 C 0.3682(10) 0.1755(7) 0.5176(7) 0.021(2) Uani 1 1 d U A .
C16 C 0.4281(11) 0.1234(7) 0.4819(8) 0.025(2) Uani 1 1 d U . .
H16 H 0.3883 0.1062 0.4249 0.030 Uiso 1 1 calc R A .
C17 C 0.5470(11) 0.0961(7) 0.5295(9) 0.029(3) Uani 1 1 d U A .
H17 H 0.5894 0.0608 0.5050 0.035 Uiso 1 1 calc R . .
C18 C 0.6029(11) 0.1207(7) 0.6125(8) 0.028(2) Uani 1 1 d U . .
H18 H 0.6844 0.1025 0.6451 0.034 Uiso 1 1 calc R A .
C19 C 0.5413(12) 0.1715(7) 0.6484(8) 0.030(3) Uani 1 1 d U A .
H19 H 0.5798 0.1880 0.7059 0.036 Uiso 1 1 calc R . .
C20 C 0.4241(11) 0.1983(7) 0.6010(8) 0.025(2) Uani 1 1 d U . .
H20 H 0.3812 0.2329 0.6261 0.029 Uiso 1 1 calc R A .
C21 C 0.2398(12) 0.3117(7) 0.4752(7) 0.024(2) Uani 1 1 d U A .
C22 C 0.3555(13) 0.3403(7) 0.4739(9) 0.033(2) Uani 1 1 d U . .
H22 H 0.4211 0.3068 0.4722 0.039 Uiso 1 1 calc R A .
C23 C 0.3783(14) 0.4161(8) 0.4750(9) 0.039(3) Uani 1 1 d U A .
H23 H 0.4585 0.4339 0.4738 0.047 Uiso 1 1 calc R . .
C24 C 0.2841(14) 0.4665(8) 0.4780(9) 0.042(3) Uani 1 1 d U . .
H24 H 0.2966 0.5188 0.4756 0.050 Uiso 1 1 calc R A .
C25 C 0.1712(13) 0.4377(7) 0.4844(8) 0.035(3) Uani 1 1 d U A .
H25 H 0.1075 0.4710 0.4901 0.042 Uiso 1 1 calc R . .
C26 C 0.1492(12) 0.3616(7) 0.4829(7) 0.026(2) Uani 1 1 d U . .
H26 H 0.0707 0.3435 0.4871 0.031 Uiso 1 1 calc R A .
C27 C 0.1172(13) 0.2690(8) 0.2492(7) 0.032(2) Uani 1 1 d U . .
C28 C 0.0105(12) 0.2245(8) 0.2040(7) 0.0281(19) Uani 1 1 d U A .
C29 C 0.0509(11) 0.1520(8) 0.1924(8) 0.0289(19) Uani 1 1 d U . .
C30 C 0.1895(12) 0.1515(9) 0.2300(8) 0.035(2) Uani 1 1 d U A .
C31 C 0.2268(12) 0.2224(9) 0.2641(8) 0.034(2) Uani 1 1 d U A .
C32 C 0.1241(17) 0.3512(8) 0.2589(9) 0.051(4) Uani 1 1 d U A .
H32A H 0.0386 0.3724 0.2352 0.077 Uiso 1 1 calc R . .
H32B H 0.1793 0.3715 0.2278 0.077 Uiso 1 1 calc R . .
H32C H 0.1590 0.3640 0.3199 0.077 Uiso 1 1 calc R . .
C33 C -0.1285(13) 0.2531(8) 0.1573(8) 0.039(3) Uani 1 1 d U . .
H33A H -0.1641 0.2262 0.1030 0.059 Uiso 1 1 calc R A .
H33B H -0.1263 0.3066 0.1458 0.059 Uiso 1 1 calc R . .
H33C H -0.1818 0.2443 0.1942 0.059 Uiso 1 1 calc R . .
C34 C -0.0283(13) 0.0898(8) 0.1437(8) 0.038(3) Uani 1 1 d U A .
H34A H 0.0234 0.0445 0.1510 0.057 Uiso 1 1 calc R . .
H34B H -0.0604 0.1028 0.0826 0.057 Uiso 1 1 calc R . .
H34C H -0.1002 0.0811 0.1653 0.057 Uiso 1 1 calc R . .
C35 C 0.2772(13) 0.0907(11) 0.2218(10) 0.055(4) Uani 1 1 d U . .
H35A H 0.3587 0.0955 0.2678 0.082 Uiso 1 1 calc R A .
H35B H 0.2914 0.0945 0.1659 0.082 Uiso 1 1 calc R . .
H35C H 0.2391 0.0422 0.2264 0.082 Uiso 1 1 calc R . .
C36 C 0.3661(13) 0.2461(11) 0.2991(9) 0.051(4) Uani 1 1 d U . .
H36A H 0.3713 0.3006 0.3028 0.077 Uiso 1 1 calc R A .
H36B H 0.4119 0.2282 0.2605 0.077 Uiso 1 1 calc R . .
H36C H 0.4045 0.2246 0.3564 0.077 Uiso 1 1 calc R . .
C7A C -0.346(4) 0.281(2) 0.433(3) 0.030(4) Uani 0.294(16) 1 d PDU A 2
H7A H -0.4119 0.2723 0.4572 0.036 Uiso 0.294(16) 1 calc PR A 2
C5A C -0.237(4) 0.368(2) 0.370(3) 0.028(4) Uani 0.294(16) 1 d PDU A 2
H5A H -0.2260 0.4165 0.3515 0.034 Uiso 0.294(16) 1 calc PR A 2
C6A C -0.328(5) 0.352(2) 0.408(4) 0.029(4) Uani 0.294(16) 1 d PDU A 2
H6A H -0.3795 0.3915 0.4178 0.035 Uiso 0.294(16) 1 calc PR A 2
C4A C -0.160(4) 0.308(2) 0.360(3) 0.026(4) Uiso 0.294(16) 1 d PDU A 2
H4A H -0.0940 0.3170 0.3354 0.031 Uiso 0.294(16) 1 calc PR A 2
C8A C -0.272(4) 0.220(2) 0.423(3) 0.027(4) Uani 0.294(16) 1 d PDU A 2
H8A H -0.2832 0.1714 0.4413 0.032 Uiso 0.294(16) 1 calc PR A 2
C3A C -0.182(5) 0.238(2) 0.384(5) 0.027(4) Uani 0.21(4) 1 d PDU A 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
I1 Fe1 2.661(2) . ?
Fe1 C29 2.108(12) . ?
Fe1 C28 2.114(12) . ?
Fe1 C30 2.134(12) . ?
Fe1 C31 2.140(12) . ?
Fe1 C27 2.140(13) . ?
Fe1 P2 2.208(3) . ?
Fe1 P1 2.221(3) . ?
C1 C2 1.517(16) . ?
C1 P1 1.834(12) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 P2 1.881(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
P1 C9 1.839(13) . ?
P1 C3A 1.85(2) . ?
P1 C3 1.858(14) . ?
C3 C8 1.384(16) . ?
C3 C4 1.384(17) . ?
C4 C5 1.399(18) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(19) . ?
C6 H6 0.9500 . ?
C7 C8 1.406(19) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.382(18) . ?
C9 C14 1.390(18) . ?
C10 C11 1.398(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.37(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.38(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(18) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
P2 C21 1.852(12) . ?
P2 C15 1.871(11) . ?
C15 C20 1.374(16) . ?
C15 C16 1.378(16) . ?
C16 C17 1.391(16) . ?
C16 H16 0.9500 . ?
C17 C18 1.378(18) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(18) . ?
C18 H18 0.9500 . ?
C19 C20 1.373(16) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.379(17) . ?
C21 C22 1.385(18) . ?
C22 C23 1.382(19) . ?
C22 H22 0.9500 . ?
C23 C24 1.39(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.39(2) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(18) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.425(17) . ?
C27 C31 1.43(2) . ?
C27 C32 1.48(2) . ?
C28 C29 1.406(19) . ?
C28 C33 1.573(18) . ?
C29 C30 1.463(17) . ?
C29 C34 1.487(18) . ?
C30 C31 1.40(2) . ?
C30 C35 1.49(2) . ?
C31 C36 1.526(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C7A C6A 1.37(2) . ?
C7A C8A 1.40(2) . ?
C7A H7A 0.9500 . ?
C5A C6A 1.37(2) . ?
C5A C4A 1.40(2) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C4A C3A 1.37(2) . ?
C4A H4A 0.9500 . ?
C8A C3A 1.37(2) . ?
C8A H8A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 Fe1 C28 38.9(5) . . ?
C29 Fe1 C30 40.3(5) . . ?
C28 Fe1 C30 65.5(5) . . ?
C29 Fe1 C31 65.8(5) . . ?
C28 Fe1 C31 65.0(5) . . ?
C30 Fe1 C31 38.2(5) . . ?
C29 Fe1 C27 66.2(5) . . ?
C28 Fe1 C27 39.1(5) . . ?
C30 Fe1 C27 65.4(6) . . ?
C31 Fe1 C27 39.0(5) . . ?
C29 Fe1 P2 162.2(3) . . ?
C28 Fe1 P2 138.0(4) . . ?
C30 Fe1 P2 123.2(4) . . ?
C31 Fe1 P2 96.7(3) . . ?
C27 Fe1 P2 102.8(3) . . ?
C29 Fe1 P1 112.7(3) . . ?
C28 Fe1 P1 99.5(3) . . ?
C30 Fe1 P1 151.2(4) . . ?
C31 Fe1 P1 158.1(4) . . ?
C27 Fe1 P1 119.3(4) . . ?
P2 Fe1 P1 84.72(12) . . ?
C29 Fe1 I1 93.4(4) . . ?
C28 Fe1 I1 129.8(4) . . ?
C30 Fe1 I1 87.8(4) . . ?
C31 Fe1 I1 118.0(4) . . ?
C27 Fe1 I1 153.2(4) . . ?
P2 Fe1 I1 92.15(10) . . ?
P1 Fe1 I1 83.75(10) . . ?
C2 C1 P1 110.5(8) . . ?
C2 C1 H1A 109.6 . . ?
P1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
P1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 P2 111.1(8) . . ?
C1 C2 H2A 109.4 . . ?
P2 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
P2 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C1 P1 C9 103.2(6) . . ?
C1 P1 C3A 95(2) . . ?
C9 P1 C3A 89(2) . . ?
C1 P1 C3 101.4(7) . . ?
C9 P1 C3 100.7(7) . . ?
C3A P1 C3 14.9(11) . . ?
C1 P1 Fe1 108.2(4) . . ?
C9 P1 Fe1 123.2(4) . . ?
C3A P1 Fe1 132.3(12) . . ?
C3 P1 Fe1 117.3(5) . . ?
C8 C3 C4 115.6(15) . . ?
C8 C3 P1 122.9(12) . . ?
C4 C3 P1 121.4(11) . . ?
C3 C4 C5 124.0(16) . . ?
C3 C4 H4 118.0 . . ?
C5 C4 H4 118.0 . . ?
C6 C5 C4 118.8(17) . . ?
C6 C5 H5 120.6 . . ?
C4 C5 H5 120.6 . . ?
C7 C6 C5 119.0(18) . . ?
C7 C6 H6 120.5 . . ?
C5 C6 H6 120.5 . . ?
C6 C7 C8 121.3(17) . . ?
C6 C7 H7 119.3 . . ?
C8 C7 H7 119.3 . . ?
C3 C8 C7 121.2(17) . . ?
C3 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C10 C9 C14 117.5(12) . . ?
C10 C9 P1 119.7(10) . . ?
C14 C9 P1 122.8(10) . . ?
C9 C10 C11 122.0(14) . . ?
C9 C10 H10 119.0 . . ?
C11 C10 H10 119.0 . . ?
C12 C11 C10 119.4(14) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C11 C12 C13 119.6(13) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C12 C13 C14 120.6(13) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C13 C14 C9 120.8(13) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C21 P2 C15 97.6(5) . . ?
C21 P2 C2 101.6(6) . . ?
C15 P2 C2 102.9(5) . . ?
C21 P2 Fe1 117.6(4) . . ?
C15 P2 Fe1 123.1(4) . . ?
C2 P2 Fe1 111.1(4) . . ?
C20 C15 C16 119.9(11) . . ?
C20 C15 P2 119.0(9) . . ?
C16 C15 P2 121.0(9) . . ?
C15 C16 C17 119.8(12) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 119.5(11) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 120.4(11) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C20 C19 C18 119.7(12) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C15 120.6(12) . . ?
C19 C20 H20 119.7 . . ?
C15 C20 H20 119.7 . . ?
C26 C21 C22 117.7(12) . . ?
C26 C21 P2 122.0(10) . . ?
C22 C21 P2 120.0(9) . . ?
C23 C22 C21 121.9(13) . . ?
C23 C22 H22 119.0 . . ?
C21 C22 H22 119.0 . . ?
C22 C23 C24 120.2(14) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 H23 119.9 . . ?
C25 C24 C23 117.6(13) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
C26 C25 C24 121.6(13) . . ?
C26 C25 H25 119.2 . . ?
C24 C25 H25 119.2 . . ?
C21 C26 C25 120.7(13) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
C28 C27 C31 106.4(12) . . ?
C28 C27 C32 128.3(13) . . ?
C31 C27 C32 123.4(13) . . ?
C28 C27 Fe1 69.4(7) . . ?
C31 C27 Fe1 70.5(7) . . ?
C32 C27 Fe1 137.2(10) . . ?
C29 C28 C27 109.9(12) . . ?
C29 C28 C33 122.6(12) . . ?
C27 C28 C33 126.4(13) . . ?
C29 C28 Fe1 70.3(7) . . ?
C27 C28 Fe1 71.4(7) . . ?
C33 C28 Fe1 133.7(8) . . ?
C28 C29 C30 106.5(12) . . ?
C28 C29 C34 127.4(12) . . ?
C30 C29 C34 125.8(13) . . ?
C28 C29 Fe1 70.8(7) . . ?
C30 C29 Fe1 70.8(7) . . ?
C34 C29 Fe1 128.1(9) . . ?
C31 C30 C29 107.5(12) . . ?
C31 C30 C35 125.6(12) . . ?
C29 C30 C35 126.3(13) . . ?
C31 C30 Fe1 71.1(7) . . ?
C29 C30 Fe1 68.9(6) . . ?
C35 C30 Fe1 132.3(11) . . ?
C30 C31 C27 109.6(11) . . ?
C30 C31 C36 122.6(14) . . ?
C27 C31 C36 127.2(14) . . ?
C30 C31 Fe1 70.7(7) . . ?
C27 C31 Fe1 70.5(7) . . ?
C36 C31 Fe1 132.0(9) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C6A C7A C8A 123(4) . . ?
C6A C7A H7A 118.5 . . ?
C8A C7A H7A 118.5 . . ?
C6A C5A C4A 118(4) . . ?
C6A C5A H5A 121.1 . . ?
C4A C5A H5A 121.1 . . ?
C5A C6A C7A 121(4) . . ?
C5A C6A H6A 119.5 . . ?
C7A C6A H6A 119.5 . . ?
C3A C4A C5A 120(4) . . ?
C3A C4A H4A 120.2 . . ?
C5A C4A H4A 120.2 . . ?
C3A C8A C7A 115(3) . . ?
C3A C8A H8A 122.7 . . ?
C7A C8A H8A 122.7 . . ?
C8A C3A C4A 124(3) . . ?
C8A C3A P1 121(2) . . ?
C4A C3A P1 114(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
P1 C1 C2 P2 -30.9(11) . . . . ?
C2 C1 P1 C9 174.3(9) . . . . ?
C2 C1 P1 C3A -95.2(19) . . . . ?
C2 C1 P1 C3 -81.7(10) . . . . ?
C2 C1 P1 Fe1 42.3(10) . . . . ?
C29 Fe1 P1 C1 154.7(6) . . . . ?
C28 Fe1 P1 C1 -167.0(6) . . . . ?
C30 Fe1 P1 C1 137.4(10) . . . . ?
C31 Fe1 P1 C1 -124.0(10) . . . . ?
C27 Fe1 P1 C1 -130.9(6) . . . . ?
P2 Fe1 P1 C1 -29.2(5) . . . . ?
I1 Fe1 P1 C1 63.6(5) . . . . ?
C29 Fe1 P1 C9 34.6(7) . . . . ?
C28 Fe1 P1 C9 72.9(6) . . . . ?
C30 Fe1 P1 C9 17.3(11) . . . . ?
C31 Fe1 P1 C9 115.9(11) . . . . ?
C27 Fe1 P1 C9 109.0(6) . . . . ?
P2 Fe1 P1 C9 -149.3(5) . . . . ?
I1 Fe1 P1 C9 -56.5(5) . . . . ?
C29 Fe1 P1 C3A -91(4) . . . . ?
C28 Fe1 P1 C3A -52(4) . . . . ?
C30 Fe1 P1 C3A -108(4) . . . . ?
C31 Fe1 P1 C3A -9(4) . . . . ?
C27 Fe1 P1 C3A -16(4) . . . . ?
P2 Fe1 P1 C3A 85(4) . . . . ?
I1 Fe1 P1 C3A 178(4) . . . . ?
C29 Fe1 P1 C3 -91.4(8) . . . . ?
C28 Fe1 P1 C3 -53.1(8) . . . . ?
C30 Fe1 P1 C3 -108.7(11) . . . . ?
C31 Fe1 P1 C3 -10.1(12) . . . . ?
C27 Fe1 P1 C3 -17.0(8) . . . . ?
P2 Fe1 P1 C3 84.7(7) . . . . ?
I1 Fe1 P1 C3 177.5(7) . . . . ?
C1 P1 C3 C8 -61.2(17) . . . . ?
C9 P1 C3 C8 44.7(17) . . . . ?
C3A P1 C3 C8 3(11) . . . . ?
Fe1 P1 C3 C8 -178.9(14) . . . . ?
C1 P1 C3 C4 116.9(16) . . . . ?
C9 P1 C3 C4 -137.1(16) . . . . ?
C3A P1 C3 C4 -179(13) . . . . ?
Fe1 P1 C3 C4 -0.7(19) . . . . ?
C8 C3 C4 C5 0(3) . . . . ?
P1 C3 C4 C5 -177.9(15) . . . . ?
C3 C4 C5 C6 0(3) . . . . ?
C4 C5 C6 C7 -1(3) . . . . ?
C5 C6 C7 C8 1(3) . . . . ?
C4 C3 C8 C7 0(3) . . . . ?
P1 C3 C8 C7 177.8(16) . . . . ?
C6 C7 C8 C3 0(3) . . . . ?
C1 P1 C9 C10 165.5(11) . . . . ?
C3A P1 C9 C10 71(2) . . . . ?
C3 P1 C9 C10 60.9(13) . . . . ?
Fe1 P1 C9 C10 -72.1(12) . . . . ?
C1 P1 C9 C14 -13.8(12) . . . . ?
C3A P1 C9 C14 -108(2) . . . . ?
C3 P1 C9 C14 -118.3(12) . . . . ?
Fe1 P1 C9 C14 108.7(10) . . . . ?
C14 C9 C10 C11 1(2) . . . . ?
P1 C9 C10 C11 -178.0(12) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C11 C12 C13 C14 0(2) . . . . ?
C12 C13 C14 C9 1(2) . . . . ?
C10 C9 C14 C13 -1.6(19) . . . . ?
P1 C9 C14 C13 177.6(10) . . . . ?
C1 C2 P2 C21 133.6(9) . . . . ?
C1 C2 P2 C15 -125.7(9) . . . . ?
C1 C2 P2 Fe1 7.8(10) . . . . ?
C29 Fe1 P2 C21 65.7(14) . . . . ?
C28 Fe1 P2 C21 -4.1(7) . . . . ?
C30 Fe1 P2 C21 85.2(7) . . . . ?
C31 Fe1 P2 C21 55.5(6) . . . . ?
C27 Fe1 P2 C21 16.4(6) . . . . ?
P1 Fe1 P2 C21 -102.5(5) . . . . ?
I1 Fe1 P2 C21 174.0(5) . . . . ?
C29 Fe1 P2 C15 -55.5(14) . . . . ?
C28 Fe1 P2 C15 -125.4(7) . . . . ?
C30 Fe1 P2 C15 -36.1(7) . . . . ?
C31 Fe1 P2 C15 -65.8(6) . . . . ?
C27 Fe1 P2 C15 -104.9(6) . . . . ?
P1 Fe1 P2 C15 136.2(5) . . . . ?
I1 Fe1 P2 C15 52.7(5) . . . . ?
C29 Fe1 P2 C2 -177.9(14) . . . . ?
C28 Fe1 P2 C2 112.3(7) . . . . ?
C30 Fe1 P2 C2 -158.5(7) . . . . ?
C31 Fe1 P2 C2 171.9(6) . . . . ?
C27 Fe1 P2 C2 132.7(6) . . . . ?
P1 Fe1 P2 C2 13.9(5) . . . . ?
I1 Fe1 P2 C2 -69.7(4) . . . . ?
C21 P2 C15 C20 53.0(11) . . . . ?
C2 P2 C15 C20 -50.7(11) . . . . ?
Fe1 P2 C15 C20 -176.8(8) . . . . ?
C21 P2 C15 C16 -131.3(10) . . . . ?
C2 P2 C15 C16 124.9(10) . . . . ?
Fe1 P2 C15 C16 -1.2(12) . . . . ?
C20 C15 C16 C17 -2.2(18) . . . . ?
P2 C15 C16 C17 -177.8(9) . . . . ?
C15 C16 C17 C18 0.9(19) . . . . ?
C16 C17 C18 C19 1(2) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 C15 -1(2) . . . . ?
C16 C15 C20 C19 2.2(19) . . . . ?
P2 C15 C20 C19 177.8(10) . . . . ?
C15 P2 C21 C26 -147.2(10) . . . . ?
C2 P2 C21 C26 -42.4(11) . . . . ?
Fe1 P2 C21 C26 79.0(10) . . . . ?
C15 P2 C21 C22 38.6(11) . . . . ?
C2 P2 C21 C22 143.4(10) . . . . ?
Fe1 P2 C21 C22 -95.2(10) . . . . ?
C26 C21 C22 C23 -4(2) . . . . ?
P2 C21 C22 C23 170.6(11) . . . . ?
C21 C22 C23 C24 0(2) . . . . ?
C22 C23 C24 C25 3(2) . . . . ?
C23 C24 C25 C26 -4(2) . . . . ?
C22 C21 C26 C25 3.4(18) . . . . ?
P2 C21 C26 C25 -170.9(9) . . . . ?
C24 C25 C26 C21 0(2) . . . . ?
C29 Fe1 C27 C28 36.4(7) . . . . ?
C30 Fe1 C27 C28 80.8(8) . . . . ?
C31 Fe1 C27 C28 116.9(11) . . . . ?
P2 Fe1 C27 C28 -158.2(7) . . . . ?
P1 Fe1 C27 C28 -67.2(8) . . . . ?
I1 Fe1 C27 C28 79.5(11) . . . . ?
C29 Fe1 C27 C31 -80.5(8) . . . . ?
C28 Fe1 C27 C31 -116.9(11) . . . . ?
C30 Fe1 C27 C31 -36.1(7) . . . . ?
P2 Fe1 C27 C31 84.9(7) . . . . ?
P1 Fe1 C27 C31 175.9(6) . . . . ?
I1 Fe1 C27 C31 -37.4(12) . . . . ?
C29 Fe1 C27 C32 161.1(17) . . . . ?
C28 Fe1 C27 C32 125(2) . . . . ?
C30 Fe1 C27 C32 -154.5(17) . . . . ?
C31 Fe1 C27 C32 -118.5(18) . . . . ?
P2 Fe1 C27 C32 -33.6(16) . . . . ?
P1 Fe1 C27 C32 57.5(17) . . . . ?
I1 Fe1 C27 C32 -155.9(12) . . . . ?
C31 C27 C28 C29 1.2(13) . . . . ?
C32 C27 C28 C29 165.4(13) . . . . ?
Fe1 C27 C28 C29 -60.0(9) . . . . ?
C31 C27 C28 C33 -167.6(11) . . . . ?
C32 C27 C28 C33 -3(2) . . . . ?
Fe1 C27 C28 C33 131.2(12) . . . . ?
C31 C27 C28 Fe1 61.2(8) . . . . ?
C32 C27 C28 Fe1 -134.6(14) . . . . ?
C30 Fe1 C28 C29 39.7(7) . . . . ?
C31 Fe1 C28 C29 81.9(8) . . . . ?
C27 Fe1 C28 C29 120.2(11) . . . . ?
P2 Fe1 C28 C29 152.9(6) . . . . ?
P1 Fe1 C28 C29 -114.4(6) . . . . ?
I1 Fe1 C28 C29 -24.6(8) . . . . ?
C29 Fe1 C28 C27 -120.2(11) . . . . ?
C30 Fe1 C28 C27 -80.5(9) . . . . ?
C31 Fe1 C28 C27 -38.3(8) . . . . ?
P2 Fe1 C28 C27 32.7(10) . . . . ?
P1 Fe1 C28 C27 125.4(7) . . . . ?
I1 Fe1 C28 C27 -144.8(7) . . . . ?
C29 Fe1 C28 C33 116.8(16) . . . . ?
C30 Fe1 C28 C33 156.4(15) . . . . ?
C31 Fe1 C28 C33 -161.3(15) . . . . ?
C27 Fe1 C28 C33 -123.0(17) . . . . ?
P2 Fe1 C28 C33 -90.3(13) . . . . ?
P1 Fe1 C28 C33 2.4(13) . . . . ?
I1 Fe1 C28 C33 92.2(13) . . . . ?
C27 C28 C29 C30 -1.5(13) . . . . ?
C33 C28 C29 C30 167.8(11) . . . . ?
Fe1 C28 C29 C30 -62.1(8) . . . . ?
C27 C28 C29 C34 -175.6(12) . . . . ?
C33 C28 C29 C34 -6.3(19) . . . . ?
Fe1 C28 C29 C34 123.7(13) . . . . ?
C27 C28 C29 Fe1 60.7(8) . . . . ?
C33 C28 C29 Fe1 -130.0(11) . . . . ?
C30 Fe1 C29 C28 -116.2(11) . . . . ?
C31 Fe1 C29 C28 -79.5(8) . . . . ?
C27 Fe1 C29 C28 -36.6(7) . . . . ?
P2 Fe1 C29 C28 -90.6(14) . . . . ?
P1 Fe1 C29 C28 76.6(7) . . . . ?
I1 Fe1 C29 C28 161.3(7) . . . . ?
C28 Fe1 C29 C30 116.2(11) . . . . ?
C31 Fe1 C29 C30 36.7(9) . . . . ?
C27 Fe1 C29 C30 79.5(9) . . . . ?
P2 Fe1 C29 C30 25.5(18) . . . . ?
P1 Fe1 C29 C30 -167.2(7) . . . . ?
I1 Fe1 C29 C30 -82.5(8) . . . . ?
C28 Fe1 C29 C34 -122.9(15) . . . . ?
C30 Fe1 C29 C34 120.9(16) . . . . ?
C31 Fe1 C29 C34 157.6(14) . . . . ?
C27 Fe1 C29 C34 -159.6(14) . . . . ?
P2 Fe1 C29 C34 146.4(10) . . . . ?
P1 Fe1 C29 C34 -46.3(13) . . . . ?
I1 Fe1 C29 C34 38.4(12) . . . . ?
C28 C29 C30 C31 1.2(14) . . . . ?
C34 C29 C30 C31 175.5(12) . . . . ?
Fe1 C29 C30 C31 -60.9(9) . . . . ?
C28 C29 C30 C35 -170.2(14) . . . . ?
C34 C29 C30 C35 4(2) . . . . ?
Fe1 C29 C30 C35 127.7(15) . . . . ?
C28 C29 C30 Fe1 62.1(8) . . . . ?
C34 C29 C30 Fe1 -123.6(13) . . . . ?
C29 Fe1 C30 C31 118.3(12) . . . . ?
C28 Fe1 C30 C31 80.0(9) . . . . ?
C27 Fe1 C30 C31 36.8(8) . . . . ?
P2 Fe1 C30 C31 -52.7(9) . . . . ?
P1 Fe1 C30 C31 143.4(8) . . . . ?
I1 Fe1 C30 C31 -143.8(8) . . . . ?
C28 Fe1 C30 C29 -38.3(8) . . . . ?
C31 Fe1 C30 C29 -118.3(12) . . . . ?
C27 Fe1 C30 C29 -81.5(9) . . . . ?
P2 Fe1 C30 C29 -171.0(7) . . . . ?
P1 Fe1 C30 C29 25.1(14) . . . . ?
I1 Fe1 C30 C29 97.9(8) . . . . ?
C29 Fe1 C30 C35 -120.4(17) . . . . ?
C28 Fe1 C30 C35 -158.7(15) . . . . ?
C31 Fe1 C30 C35 121.3(16) . . . . ?
C27 Fe1 C30 C35 158.1(15) . . . . ?
P2 Fe1 C30 C35 68.6(14) . . . . ?
P1 Fe1 C30 C35 -95.3(14) . . . . ?
I1 Fe1 C30 C35 -22.5(13) . . . . ?
C29 C30 C31 C27 -0.5(14) . . . . ?
C35 C30 C31 C27 171.0(13) . . . . ?
Fe1 C30 C31 C27 -60.0(9) . . . . ?
C29 C30 C31 C36 -172.4(11) . . . . ?
C35 C30 C31 C36 -1(2) . . . . ?
Fe1 C30 C31 C36 128.1(12) . . . . ?
C29 C30 C31 Fe1 59.5(8) . . . . ?
C35 C30 C31 Fe1 -129.0(15) . . . . ?
C28 C27 C31 C30 -0.4(14) . . . . ?
C32 C27 C31 C30 -165.5(12) . . . . ?
Fe1 C27 C31 C30 60.1(9) . . . . ?
C28 C27 C31 C36 171.0(11) . . . . ?
C32 C27 C31 C36 6(2) . . . . ?
Fe1 C27 C31 C36 -128.5(12) . . . . ?
C28 C27 C31 Fe1 -60.5(8) . . . . ?
C32 C27 C31 Fe1 134.3(12) . . . . ?
C29 Fe1 C31 C30 -38.7(8) . . . . ?
C28 Fe1 C31 C30 -81.6(8) . . . . ?
C27 Fe1 C31 C30 -120.0(11) . . . . ?
P2 Fe1 C31 C30 137.9(8) . . . . ?
P1 Fe1 C31 C30 -129.6(10) . . . . ?
I1 Fe1 C31 C30 41.9(8) . . . . ?
C29 Fe1 C31 C27 81.4(8) . . . . ?
C28 Fe1 C31 C27 38.4(7) . . . . ?
C30 Fe1 C31 C27 120.0(11) . . . . ?
P2 Fe1 C31 C27 -102.0(7) . . . . ?
P1 Fe1 C31 C27 -9.5(14) . . . . ?
I1 Fe1 C31 C27 161.9(6) . . . . ?
C29 Fe1 C31 C36 -155.6(17) . . . . ?
C28 Fe1 C31 C36 161.4(17) . . . . ?
C30 Fe1 C31 C36 -116.9(19) . . . . ?
C27 Fe1 C31 C36 123.0(19) . . . . ?
P2 Fe1 C31 C36 21.0(16) . . . . ?
P1 Fe1 C31 C36 113.5(15) . . . . ?
I1 Fe1 C31 C36 -75.0(16) . . . . ?
C4A C5A C6A C7A -2(8) . . . . ?
C8A C7A C6A C5A 2(8) . . . . ?
C6A C5A C4A C3A 2(8) . . . . ?
C6A C7A C8A C3A -2(8) . . . . ?
C7A C8A C3A C4A 2(10) . . . . ?
C7A C8A C3A P1 175(5) . . . . ?
C5A C4A C3A C8A -3(10) . . . . ?
C5A C4A C3A P1 -176(4) . . . . ?
C1 P1 C3A C8A -55(6) . . . . ?
C9 P1 C3A C8A 48(6) . . . . ?
C3 P1 C3A C8A -173(17) . . . . ?
Fe1 P1 C3A C8A -175(4) . . . . ?
C1 P1 C3A C4A 118(5) . . . . ?
C9 P1 C3A C4A -139(6) . . . . ?
C3 P1 C3A C4A 0(7) . . . . ?
Fe1 P1 C3A C4A -2(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         2.057
_refine_diff_density_min         -1.234
_refine_diff_density_rms         0.192

#=== END of CIF

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

data_3I
_database_code_depnum_ccdc_archive 'CCDC 1049725'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_nottingham_internal_coll_name   FEACMD
_nottingham_internal_coll_number 10736
_nottingham_internal_coll_client AC/STL
_nottingham_internal_coll_type   sphere
_nottingham_internal_coll_frame_method \w
_nottingham_internal_coll_frame_time 30
_nottingham_internal_coll_frame_width 0.3
_nottingham_internal_coll_user   AC
_nottingham_internal_coll_date   26/9/2011
_nottingham_internal_process_date 17/11/2011
_nottingham_internal_process_user WL
_nottingham_internal_solution_date 17/11/2011
_nottingham_internal_solution_user AC
_nottingham_internal_refinement_date 6/5/2015
_nottingham_internal_refinement_user pczwl
_nottingham_internal_validation_date 6/5/2015
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 6/5/2015
_refine_special_details          
;
The solvent toluene molecule is disordered across a centre of inversion. The 
molecule was refined as a half-occupied complete molecule, with bonds to the 
symmetry equivalent suppressed. Chemically equivalent bonds and angles of the 
toluene were restrained to be approximately equal. The molecule could not be 
sensibly refined anisotropically, and so was refined isotropically.
;
_audit_creation_date             2015-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H37 Fe I P2 Si, 0.5(C7 H8)'
_chemical_formula_sum            'C37.50 H41 Fe I P2 Si'
_chemical_formula_weight         764.48
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.5992(9)
_cell_length_b                   12.5015(11)
_cell_length_c                   14.6903(13)
_cell_angle_alpha                106.3660(10)
_cell_angle_beta                 103.3670(10)
_cell_angle_gamma                104.0210(10)
_cell_volume                     1715.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6306
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      27.501
_cell_measurement_theta_min      2.265
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.493
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6643
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2007/2 (Bruker,2007) was used for absorption correction.
wR2(int) was 0.0566 before and 0.0370 after correction.
The Ratio of minimum to maximum transmission is 0.8910.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear blue'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.480
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             778
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15274
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.552
_diffrn_reflns_theta_min         2.265
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6863
_reflns_number_total             7740
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.824
_refine_diff_density_min         -0.635
_refine_diff_density_rms         0.092
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     384
_refine_ls_number_reflns         7740
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0391
_refine_ls_R_factor_gt           0.0331
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0347P)²+1.3576P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0764
_refine_ls_wR_factor_ref         0.0803
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C35 \\sim C35-C41
 with sigma of 0.02
 C38-C36 \\sim C36-C40
 with sigma of 0.02
 C37-C39 \\sim C39-C41
 with sigma of 0.02
 C37-C36 \\sim C41-C36
 with sigma of 0.02
 C38-C37 \\sim C41-C40
 with sigma of 0.02
 C39-C38 \\sim C40-C39
 with sigma of 0.02
3. Others
 Fixed Sof: C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C36(0.5) C37(0.5) H37(0.5)
 C38(0.5) H38(0.5) C39(0.5) H39(0.5) C40(0.5) H40(0.5) C41(0.5) H41(0.5)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C29(H29), C30(H30),
 C31(H31), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
4.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34C,H34A,H34B), C35(H35A,H35B,
 H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
I1 I 0.09909(2) 0.17351(2) 0.69682(2) 0.01950(6) Uani 1 1 d . . . . .
P1 P 0.40197(7) 0.27602(6) 0.65762(5) 0.01620(14) Uani 1 1 d . . . . .
Fe1 Fe 0.36517(4) 0.21780(3) 0.77913(3) 0.01611(9) Uani 1 1 d . . . . .
C1 C 0.3119(3) 0.1518(2) 0.53799(19) 0.0192(5) Uani 1 1 d . . . . .
H1A H 0.2141 0.1458 0.5152 0.023 Uiso 1 1 calc R . . . .
H1B H 0.3529 0.1660 0.4866 0.023 Uiso 1 1 calc R . . . .
Si1 Si 0.26040(8) 0.14184(7) 0.98671(6) 0.02289(16) Uani 1 1 d . . . . .
P2 P 0.34625(7) 0.04177(6) 0.68128(5) 0.01593(13) Uani 1 1 d . . . . .
C2 C 0.3223(3) 0.0359(2) 0.5499(2) 0.0199(5) Uani 1 1 d . . . . .
H2A H 0.4007 0.0195 0.5299 0.024 Uiso 1 1 calc R . . . .
H2B H 0.2376 -0.0296 0.5045 0.024 Uiso 1 1 calc R . . . .
C3 C 0.5807(3) 0.3252(2) 0.6594(2) 0.0188(5) Uani 1 1 d . . . . .
C4 C 0.6691(3) 0.4343(2) 0.7303(2) 0.0232(6) Uani 1 1 d . . . . .
H4 H 0.6337 0.4836 0.7722 0.028 Uiso 1 1 calc R . . . .
C5 C 0.8079(3) 0.4718(3) 0.7405(2) 0.0259(6) Uani 1 1 d . . . . .
H5 H 0.8670 0.5460 0.7894 0.031 Uiso 1 1 calc R . . . .
C6 C 0.8600(3) 0.4006(3) 0.6791(2) 0.0279(6) Uani 1 1 d . . . . .
H6 H 0.9552 0.4253 0.6868 0.033 Uiso 1 1 calc R . . . .
C7 C 0.7738(3) 0.2945(3) 0.6072(2) 0.0267(6) Uani 1 1 d . . . . .
H7 H 0.8093 0.2468 0.5642 0.032 Uiso 1 1 calc R . . . .
C8 C 0.6346(3) 0.2563(2) 0.5968(2) 0.0220(6) Uani 1 1 d . . . . .
H8 H 0.5759 0.1829 0.5466 0.026 Uiso 1 1 calc R . . . .
C9 C 0.3470(3) 0.3958(2) 0.6322(2) 0.0186(5) Uani 1 1 d . . . . .
C10 C 0.2831(3) 0.4554(2) 0.6917(2) 0.0239(6) Uani 1 1 d . . . . .
H10 H 0.2732 0.4378 0.7490 0.029 Uiso 1 1 calc R . . . .
C11 C 0.2337(3) 0.5407(3) 0.6676(3) 0.0302(7) Uani 1 1 d . . . . .
H11 H 0.1910 0.5817 0.7090 0.036 Uiso 1 1 calc R . . . .
C12 C 0.2463(3) 0.5663(3) 0.5841(3) 0.0286(7) Uani 1 1 d . . . . .
H12 H 0.2098 0.6229 0.5669 0.034 Uiso 1 1 calc R . . . .
C13 C 0.3127(3) 0.5091(3) 0.5253(2) 0.0249(6) Uani 1 1 d . . . . .
H13 H 0.3228 0.5273 0.4683 0.030 Uiso 1 1 calc R . . . .
C14 C 0.3641(3) 0.4255(2) 0.5500(2) 0.0214(6) Uani 1 1 d . . . . .
H14 H 0.4114 0.3880 0.5106 0.026 Uiso 1 1 calc R . . . .
C15 C 0.4943(3) -0.0117(2) 0.7018(2) 0.0192(5) Uani 1 1 d . . . . .
C16 C 0.6270(3) 0.0703(3) 0.7318(2) 0.0228(6) Uani 1 1 d . . . . .
H16 H 0.6385 0.1519 0.7470 0.027 Uiso 1 1 calc R . . . .
C17 C 0.7414(3) 0.0335(3) 0.7393(2) 0.0273(6) Uani 1 1 d . . . . .
H17 H 0.8300 0.0894 0.7575 0.033 Uiso 1 1 calc R . . . .
C18 C 0.7263(3) -0.0848(3) 0.7202(2) 0.0267(6) Uani 1 1 d . . . . .
H18 H 0.8047 -0.1098 0.7264 0.032 Uiso 1 1 calc R . . . .
C19 C 0.5969(3) -0.1665(3) 0.6921(2) 0.0259(6) Uani 1 1 d . . . . .
H19 H 0.5866 -0.2474 0.6796 0.031 Uiso 1 1 calc R . . . .
C20 C 0.4821(3) -0.1301(2) 0.6820(2) 0.0225(6) Uani 1 1 d . . . . .
H20 H 0.3936 -0.1871 0.6612 0.027 Uiso 1 1 calc R . . . .
C21 C 0.2082(3) -0.0848(2) 0.6733(2) 0.0190(5) Uani 1 1 d . . . . .
C22 C 0.0877(3) -0.1423(2) 0.5929(2) 0.0249(6) Uani 1 1 d . . . . .
H22 H 0.0739 -0.1169 0.5373 0.030 Uiso 1 1 calc R . . . .
C23 C -0.0133(3) -0.2370(3) 0.5932(3) 0.0319(7) Uani 1 1 d . . . . .
H23 H -0.0934 -0.2784 0.5363 0.038 Uiso 1 1 calc R . . . .
C24 C 0.0021(3) -0.2711(3) 0.6752(3) 0.0334(7) Uani 1 1 d . . . . .
H24 H -0.0683 -0.3345 0.6755 0.040 Uiso 1 1 calc R . . . .
C25 C 0.1194(3) -0.2132(3) 0.7569(3) 0.0310(7) Uani 1 1 d . . . . .
H25 H 0.1298 -0.2363 0.8138 0.037 Uiso 1 1 calc R . . . .
C26 C 0.2230(3) -0.1207(2) 0.7562(2) 0.0244(6) Uani 1 1 d . . . . .
H26 H 0.3043 -0.0817 0.8123 0.029 Uiso 1 1 calc R . . . .
C27 C 0.3676(3) 0.2224(2) 0.9264(2) 0.0211(6) Uani 1 1 d . . . . .
C28 C 0.3635(3) 0.3326(2) 0.9149(2) 0.0231(6) Uani 1 1 d . . . . .
H28 H 0.2934 0.3659 0.9227 0.028 Uiso 1 1 calc R . . . .
C29 C 0.4789(3) 0.3834(2) 0.8903(2) 0.0247(6) Uani 1 1 d . . . . .
H29 H 0.4999 0.4563 0.8798 0.030 Uiso 1 1 calc R . . . .
C30 C 0.5585(3) 0.3061(3) 0.8842(2) 0.0248(6) Uani 1 1 d . . . . .
H30 H 0.6415 0.3177 0.8682 0.030 Uiso 1 1 calc R . . . .
C31 C 0.4905(3) 0.2087(3) 0.9065(2) 0.0217(6) Uani 1 1 d . . . . .
H31 H 0.5217 0.1439 0.9080 0.026 Uiso 1 1 calc R . . . .
C32 C 0.3484(3) 0.0462(3) 1.0336(2) 0.0297(7) Uani 1 1 d . . . . .
H32A H 0.3545 -0.0140 0.9768 0.044 Uiso 1 1 calc GR . . . .
H32B H 0.2959 0.0076 1.0691 0.044 Uiso 1 1 calc GR . . . .
H32C H 0.4410 0.0947 1.0794 0.044 Uiso 1 1 calc GR . . . .
C33 C 0.0802(3) 0.0548(3) 0.9053(2) 0.0310(7) Uani 1 1 d . . . . .
H33A H 0.0792 0.0139 0.8375 0.047 Uiso 1 1 calc GR . . . .
H33B H 0.0262 0.1080 0.9030 0.047 Uiso 1 1 calc GR . . . .
H33C H 0.0404 -0.0033 0.9327 0.047 Uiso 1 1 calc GR . . . .
C34 C 0.2571(4) 0.2589(3) 1.0974(2) 0.0342(7) Uani 1 1 d . . . . .
H34C H 0.3506 0.3002 1.1445 0.051 Uiso 1 1 calc GR . . . .
H34A H 0.1986 0.2224 1.1307 0.051 Uiso 1 1 calc GR . . . .
H34B H 0.2205 0.3153 1.0751 0.051 Uiso 1 1 calc GR . . . .
C35 C -0.1166(11) 0.2937(10) 0.9949(8) 0.070(3) Uiso 0.5 1 d D . P A -1
H35A H -0.1663 0.2377 0.9263 0.105 Uiso 0.5 1 calc GR . P A -1
H35B H -0.1814 0.3011 1.0324 0.105 Uiso 0.5 1 calc GR . P A -1
H35C H -0.0474 0.2651 1.0278 0.105 Uiso 0.5 1 calc GR . P A -1
C36 C -0.0454(10) 0.4151(10) 0.9920(7) 0.062(2) Uiso 0.5 1 d D . P A -1
C37 C 0.0352(8) 0.4314(7) 0.9401(6) 0.0465(19) Uiso 0.5 1 d D . P A -1
H37 H 0.0472 0.3633 0.8992 0.056 Uiso 0.5 1 calc R . P A -1
C38 C 0.1106(9) 0.5460(8) 0.9384(7) 0.057(2) Uiso 0.5 1 d D . P A -1
H38 H 0.1682 0.5563 0.8985 0.068 Uiso 0.5 1 calc R . P A -1
C39 C 0.0854(9) 0.6373(9) 1.0039(6) 0.049(2) Uiso 0.5 1 d D . P A -1
H39 H 0.1303 0.7157 1.0097 0.059 Uiso 0.5 1 calc R . P A -1
C40 C 0.0035(8) 0.6231(7) 1.0589(6) 0.0416(17) Uiso 0.5 1 d D . P A -1
H40 H -0.0075 0.6907 1.1016 0.050 Uiso 0.5 1 calc R . P A -1
C41 C -0.0695(8) 0.5069(6) 1.0553(5) 0.0388(16) Uiso 0.5 1 d D . P A -1
H41 H -0.1291 0.4950 1.0935 0.047 Uiso 0.5 1 calc R . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Fe1 2.6480(5) . ?
P1 Fe1 2.1874(8) . ?
P1 C1 1.838(3) . ?
P1 C3 1.836(3) . ?
P1 C9 1.833(3) . ?
Fe1 P2 2.1954(8) . ?
Fe1 C27 2.142(3) . ?
Fe1 C28 2.110(3) . ?
Fe1 C29 2.093(3) . ?
Fe1 C30 2.069(3) . ?
Fe1 C31 2.079(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.533(4) . ?
Si1 C27 1.872(3) . ?
Si1 C32 1.866(3) . ?
Si1 C33 1.861(3) . ?
Si1 C34 1.870(3) . ?
P2 C2 1.866(3) . ?
P2 C15 1.845(3) . ?
P2 C21 1.831(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.398(4) . ?
C3 C8 1.396(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.390(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.374(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.393(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.388(4) . ?
C9 C14 1.396(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.391(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.389(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.409(4) . ?
C15 C20 1.392(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.387(4) . ?
C21 C26 1.401(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.392(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.376(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.392(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.443(4) . ?
C27 C31 1.438(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.409(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.426(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.421(4) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.540(14) . ?
C36 C37 1.287(10) . ?
C36 C41 1.377(10) . ?
C37 H37 0.9500 . ?
C37 C38 1.471(11) . ?
C38 H38 0.9500 . ?
C38 C39 1.396(10) . ?
C39 H39 0.9500 . ?
C39 C40 1.331(10) . ?
C40 H40 0.9500 . ?
C40 C41 1.451(10) . ?
C41 H41 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 Fe1 108.76(9) . . ?
C3 P1 Fe1 117.13(9) . . ?
C3 P1 C1 104.79(12) . . ?
C9 P1 Fe1 121.81(9) . . ?
C9 P1 C1 102.47(12) . . ?
C9 P1 C3 99.80(12) . . ?
P1 Fe1 I1 88.82(2) . . ?
P1 Fe1 P2 85.65(3) . . ?
P2 Fe1 I1 89.76(2) . . ?
C27 Fe1 I1 99.15(8) . . ?
C27 Fe1 P1 160.60(8) . . ?
C27 Fe1 P2 111.87(8) . . ?
C28 Fe1 I1 90.85(8) . . ?
C28 Fe1 P1 123.23(8) . . ?
C28 Fe1 P2 151.11(8) . . ?
C28 Fe1 C27 39.68(11) . . ?
C29 Fe1 I1 117.77(9) . . ?
C29 Fe1 P1 93.65(8) . . ?
C29 Fe1 P2 152.46(9) . . ?
C29 Fe1 C27 66.98(11) . . ?
C29 Fe1 C28 39.17(11) . . ?
C30 Fe1 I1 156.67(9) . . ?
C30 Fe1 P1 98.54(8) . . ?
C30 Fe1 P2 112.75(9) . . ?
C30 Fe1 C27 67.63(11) . . ?
C30 Fe1 C28 66.57(12) . . ?
C30 Fe1 C29 40.07(12) . . ?
C30 Fe1 C31 40.08(11) . . ?
C31 Fe1 I1 136.61(8) . . ?
C31 Fe1 P1 134.54(8) . . ?
C31 Fe1 P2 94.52(8) . . ?
C31 Fe1 C27 39.81(11) . . ?
C31 Fe1 C28 66.00(11) . . ?
C31 Fe1 C29 66.63(11) . . ?
P1 C1 H1A 109.6 . . ?
P1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C2 C1 P1 110.49(18) . . ?
C2 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
C32 Si1 C27 109.00(14) . . ?
C32 Si1 C34 108.10(14) . . ?
C33 Si1 C27 114.59(13) . . ?
C33 Si1 C32 110.93(15) . . ?
C33 Si1 C34 108.45(16) . . ?
C34 Si1 C27 105.44(14) . . ?
C2 P2 Fe1 110.69(9) . . ?
C15 P2 Fe1 119.24(9) . . ?
C15 P2 C2 99.79(12) . . ?
C21 P2 Fe1 117.90(9) . . ?
C21 P2 C2 105.84(12) . . ?
C21 P2 C15 101.14(12) . . ?
C1 C2 P2 111.98(18) . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
P2 C2 H2A 109.2 . . ?
P2 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 P1 118.4(2) . . ?
C8 C3 P1 123.2(2) . . ?
C8 C3 C4 118.3(2) . . ?
C3 C4 H4 119.5 . . ?
C5 C4 C3 120.9(3) . . ?
C5 C4 H4 119.5 . . ?
C4 C5 H5 120.1 . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 H5 120.1 . . ?
C5 C6 H6 120.0 . . ?
C7 C6 C5 120.0(3) . . ?
C7 C6 H6 120.0 . . ?
C6 C7 H7 119.8 . . ?
C6 C7 C8 120.5(3) . . ?
C8 C7 H7 119.8 . . ?
C3 C8 H8 119.7 . . ?
C7 C8 C3 120.5(3) . . ?
C7 C8 H8 119.7 . . ?
C10 C9 P1 120.8(2) . . ?
C10 C9 C14 118.9(2) . . ?
C14 C9 P1 120.3(2) . . ?
C9 C10 H10 119.9 . . ?
C9 C10 C11 120.2(3) . . ?
C11 C10 H10 119.9 . . ?
C10 C11 H11 119.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C11 C12 H12 120.1 . . ?
C11 C12 C13 119.8(3) . . ?
C13 C12 H12 120.1 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C9 C14 H14 119.7 . . ?
C13 C14 C9 120.7(3) . . ?
C13 C14 H14 119.7 . . ?
C16 C15 P2 118.2(2) . . ?
C20 C15 P2 123.7(2) . . ?
C20 C15 C16 117.8(2) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 C15 120.8(3) . . ?
C17 C16 H16 119.6 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.3 . . ?
C19 C20 C15 121.3(3) . . ?
C19 C20 H20 119.3 . . ?
C22 C21 P2 123.9(2) . . ?
C22 C21 C26 118.6(2) . . ?
C26 C21 P2 117.5(2) . . ?
C21 C22 H22 119.8 . . ?
C21 C22 C23 120.3(3) . . ?
C23 C22 H22 119.8 . . ?
C22 C23 H23 119.7 . . ?
C24 C23 C22 120.5(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 120.0(3) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.7 . . ?
C25 C26 C21 120.5(3) . . ?
C25 C26 H26 119.7 . . ?
Si1 C27 Fe1 138.76(15) . . ?
C28 C27 Fe1 68.97(15) . . ?
C28 C27 Si1 124.9(2) . . ?
C31 C27 Fe1 67.74(15) . . ?
C31 C27 Si1 128.6(2) . . ?
C31 C27 C28 104.7(2) . . ?
Fe1 C28 H28 125.5 . . ?
C27 C28 Fe1 71.34(16) . . ?
C27 C28 H28 125.0 . . ?
C29 C28 Fe1 69.78(16) . . ?
C29 C28 C27 110.0(3) . . ?
C29 C28 H28 125.0 . . ?
Fe1 C29 H29 125.5 . . ?
C28 C29 Fe1 71.05(16) . . ?
C28 C29 H29 126.0 . . ?
C28 C29 C30 108.0(3) . . ?
C30 C29 Fe1 69.05(15) . . ?
C30 C29 H29 126.0 . . ?
Fe1 C30 H30 124.0 . . ?
C29 C30 Fe1 70.88(16) . . ?
C29 C30 H30 126.4 . . ?
C31 C30 Fe1 70.33(15) . . ?
C31 C30 C29 107.2(3) . . ?
C31 C30 H30 126.4 . . ?
Fe1 C31 H31 124.6 . . ?
C27 C31 Fe1 72.45(15) . . ?
C27 C31 H31 124.9 . . ?
C30 C31 Fe1 69.60(15) . . ?
C30 C31 C27 110.1(3) . . ?
C30 C31 H31 124.9 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34C C34 H34A 109.5 . . ?
H34C C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C37 C36 C35 123.9(8) . . ?
C37 C36 C41 122.5(10) . . ?
C41 C36 C35 113.5(8) . . ?
C36 C37 H37 117.0 . . ?
C36 C37 C38 126.0(9) . . ?
C38 C37 H37 117.0 . . ?
C37 C38 H38 124.9 . . ?
C39 C38 C37 110.2(8) . . ?
C39 C38 H38 124.9 . . ?
C38 C39 H39 117.5 . . ?
C40 C39 C38 125.1(10) . . ?
C40 C39 H39 117.5 . . ?
C39 C40 H40 119.3 . . ?
C39 C40 C41 121.5(8) . . ?
C41 C40 H40 119.3 . . ?
C36 C41 C40 114.7(7) . . ?
C36 C41 H41 122.7 . . ?
C40 C41 H41 122.7 . . ?

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 C1 C2 P2 26.1(2) . . . . ?
P1 C3 C4 C5 174.8(2) . . . . ?
P1 C3 C8 C7 -174.8(2) . . . . ?
P1 C9 C10 C11 -175.7(2) . . . . ?
P1 C9 C14 C13 174.6(2) . . . . ?
Fe1 P1 C1 C2 -38.8(2) . . . . ?
Fe1 P1 C3 C4 -73.1(2) . . . . ?
Fe1 P1 C3 C8 103.5(2) . . . . ?
Fe1 P1 C9 C10 1.7(3) . . . . ?
Fe1 P1 C9 C14 -175.79(17) . . . . ?
Fe1 P2 C2 C1 -3.6(2) . . . . ?
Fe1 P2 C15 C16 -36.5(2) . . . . ?
Fe1 P2 C15 C20 148.7(2) . . . . ?
Fe1 P2 C21 C22 103.5(2) . . . . ?
Fe1 P2 C21 C26 -72.8(2) . . . . ?
Fe1 C27 C28 C29 -59.25(19) . . . . ?
Fe1 C27 C31 C30 59.65(19) . . . . ?
Fe1 C28 C29 C30 -59.40(19) . . . . ?
Fe1 C29 C30 C31 -61.31(18) . . . . ?
Fe1 C30 C31 C27 -61.39(19) . . . . ?
C1 P1 C3 C4 166.3(2) . . . . ?
C1 P1 C3 C8 -17.1(3) . . . . ?
C1 P1 C9 C10 123.4(2) . . . . ?
C1 P1 C9 C14 -54.1(2) . . . . ?
Si1 C27 C28 Fe1 -135.6(2) . . . . ?
Si1 C27 C28 C29 165.2(2) . . . . ?
Si1 C27 C31 Fe1 135.5(2) . . . . ?
Si1 C27 C31 C30 -164.9(2) . . . . ?
P2 C15 C16 C17 -173.9(2) . . . . ?
P2 C15 C20 C19 175.3(2) . . . . ?
P2 C21 C22 C23 -179.1(2) . . . . ?
P2 C21 C26 C25 177.4(2) . . . . ?
C2 P2 C15 C16 84.0(2) . . . . ?
C2 P2 C15 C20 -90.8(2) . . . . ?
C2 P2 C21 C22 -20.9(3) . . . . ?
C2 P2 C21 C26 162.7(2) . . . . ?
C3 P1 C1 C2 87.2(2) . . . . ?
C3 P1 C9 C10 -129.0(2) . . . . ?
C3 P1 C9 C14 53.5(2) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C4 C3 C8 C7 1.8(4) . . . . ?
C4 C5 C6 C7 1.3(4) . . . . ?
C5 C6 C7 C8 -1.5(4) . . . . ?
C6 C7 C8 C3 -0.1(4) . . . . ?
C8 C3 C4 C5 -2.0(4) . . . . ?
C9 P1 C1 C2 -169.02(19) . . . . ?
C9 P1 C3 C4 60.5(2) . . . . ?
C9 P1 C3 C8 -122.9(2) . . . . ?
C9 C10 C11 C12 0.6(4) . . . . ?
C10 C9 C14 C13 -2.9(4) . . . . ?
C10 C11 C12 C13 -2.0(5) . . . . ?
C11 C12 C13 C14 0.9(4) . . . . ?
C12 C13 C14 C9 1.6(4) . . . . ?
C14 C9 C10 C11 1.8(4) . . . . ?
C15 P2 C2 C1 -130.2(2) . . . . ?
C15 P2 C21 C22 -124.6(2) . . . . ?
C15 P2 C21 C26 59.1(2) . . . . ?
C15 C16 C17 C18 -2.0(4) . . . . ?
C16 C15 C20 C19 0.5(4) . . . . ?
C16 C17 C18 C19 1.0(4) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C18 C19 C20 C15 -1.4(4) . . . . ?
C20 C15 C16 C17 1.2(4) . . . . ?
C21 P2 C2 C1 125.20(19) . . . . ?
C21 P2 C15 C16 -167.6(2) . . . . ?
C21 P2 C15 C20 17.6(3) . . . . ?
C21 C22 C23 C24 3.2(5) . . . . ?
C22 C21 C26 C25 0.8(4) . . . . ?
C22 C23 C24 C25 -1.6(5) . . . . ?
C23 C24 C25 C26 -0.5(5) . . . . ?
C24 C25 C26 C21 0.8(5) . . . . ?
C26 C21 C22 C23 -2.8(4) . . . . ?
C27 C28 C29 Fe1 60.19(19) . . . . ?
C27 C28 C29 C30 0.8(3) . . . . ?
C28 C27 C31 Fe1 -59.47(18) . . . . ?
C28 C27 C31 C30 0.2(3) . . . . ?
C28 C29 C30 Fe1 60.66(19) . . . . ?
C28 C29 C30 C31 -0.7(3) . . . . ?
C29 C30 C31 Fe1 61.67(19) . . . . ?
C29 C30 C31 C27 0.3(3) . . . . ?
C31 C27 C28 Fe1 58.65(17) . . . . ?
C31 C27 C28 C29 -0.6(3) . . . . ?
C32 Si1 C27 Fe1 106.5(2) . . . . ?
C32 Si1 C27 C28 -155.9(2) . . . . ?
C32 Si1 C27 C31 6.4(3) . . . . ?
C33 Si1 C27 Fe1 -18.5(3) . . . . ?
C33 Si1 C27 C28 79.1(3) . . . . ?
C33 Si1 C27 C31 -118.6(3) . . . . ?
C34 Si1 C27 Fe1 -137.6(2) . . . . ?
C34 Si1 C27 C28 -40.0(3) . . . . ?
C34 Si1 C27 C31 122.3(3) . . . . ?
C35 C36 C37 C38 -176.9(9) . . . . ?
C35 C36 C41 C40 176.2(7) . . . . ?
C36 C37 C38 C39 1.5(12) . . . . ?
C37 C36 C41 C40 -0.1(14) . . . . ?
C37 C38 C39 C40 -1.0(12) . . . . ?
C38 C39 C40 C41 0.0(13) . . . . ?
C39 C40 C41 C36 0.7(11) . . . . ?
C41 C36 C37 C38 -1.0(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4I
_database_code_depnum_ccdc_archive 'CCDC 1049726'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;
_nottingham_internal_coll_name   FEACLU
_nottingham_internal_coll_number 10399
_nottingham_internal_coll_client AC/STL
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time '100.0000 and 25.0000'
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   WL
_nottingham_internal_coll_date   1/6/2011
_nottingham_internal_process_date 02/06/2011
_nottingham_internal_process_user WL
_nottingham_internal_solution_date 02/06/2011
_nottingham_internal_solution_user AC
_nottingham_internal_refinement_date 6/5/2015
_nottingham_internal_refinement_user pczwl
_nottingham_internal_validation_date 6/5/2015
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 6/5/2015
_refine_special_details          ?
_audit_creation_date             2015-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C37 H45 Fe I P2 Si2'
_chemical_formula_sum            'C37 H45 Fe I P2 Si2'
_chemical_formula_weight         790.60
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C37 H45 Fe P2 Si2 I'
_chemical_oxdiff_usercomment     
'FEACLU #10399 IN FOMBLIN FILM ON MICROMOUNT FOR AC/STL'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.8089(6)
_cell_length_b                   10.9073(3)
_cell_length_c                   28.9113(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7192.7(4)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    11792
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.5377
_cell_measurement_theta_min      3.6169
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    11.763
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.370
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             3232
_exptl_crystal_size_max          0.2281
_exptl_crystal_size_mid          0.1036
_exptl_crystal_size_min          0.0151
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            34245
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.714
_diffrn_reflns_theta_min         3.620
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   -8.00   19.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -      -43.9127   38.0000  -60.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   25.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127   38.0000  -30.0000 90

#__ type_ start__ end____ width___ exp.time_
  3 omega   42.00   85.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127 -108.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
  4 omega   38.00   74.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000    0.0000 36

#__ type_ start__ end____ width___ exp.time_
  5 omega   86.00  149.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000  150.0000 63

#__ type_ start__ end____ width___ exp.time_
  6 omega   72.00  123.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472 -134.0000  135.0000 51

#__ type_ start__ end____ width___ exp.time_
  7 omega   40.00   76.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000   30.0000 36

#__ type_ start__ end____ width___ exp.time_
  8 omega   83.00  109.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472 -108.0000 -149.0000 26

#__ type_ start__ end____ width___ exp.time_
  9 omega   39.00   65.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000   60.0000 26

#__ type_ start__ end____ width___ exp.time_
 10 omega   38.00   77.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000  -60.0000 39

#__ type_ start__ end____ width___ exp.time_
 11 omega   60.00  120.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -77.0000   90.0000 60

#__ type_ start__ end____ width___ exp.time_
 12 omega   23.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127   38.0000   60.0000 92

#__ type_ start__ end____ width___ exp.time_
 13 omega  -27.00   65.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127  -38.0000 -120.0000 92

#__ type_ start__ end____ width___ exp.time_
 14 omega   14.00  115.00   1.0000   25.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127   77.0000 -180.0000 101

#__ type_ start__ end____ width___ exp.time_
 15 omega   66.00   91.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   15.0000   90.0000 25

#__ type_ start__ end____ width___ exp.time_
 16 omega   83.00  116.00   1.0000  100.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000  -30.0000 33
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0121286000
_diffrn_orient_matrix_UB_12      -0.0069797000
_diffrn_orient_matrix_UB_13      -0.0523686000
_diffrn_orient_matrix_UB_21      -0.0644158000
_diffrn_orient_matrix_UB_22      -0.0330562000
_diffrn_orient_matrix_UB_23      0.0099023000
_diffrn_orient_matrix_UB_31      -0.0161511000
_diffrn_orient_matrix_UB_32      0.1371795000
_diffrn_orient_matrix_UB_33      -0.0002604000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6078
_reflns_number_total             7197
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.071
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         7197
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0280
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0245P)²+6.1217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0585
_refine_ls_wR_factor_ref         0.0620
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C30(H30), C31(H31)
2.c Idealised Me refined as rotating group:
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,
 H35C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.98254(2) 0.84570(3) 0.38635(2) 0.01133(8) Uani 1 1 d . . . . .
C1 C 1.03384(11) 0.9052(3) 0.28211(8) 0.0183(5) Uani 1 1 d . . . . .
H1A H 1.0538 0.9702 0.2641 0.022 Uiso 1 1 calc R . . . .
H1B H 1.0472 0.8249 0.2701 0.022 Uiso 1 1 calc R . . . .
C2 C 0.96714(11) 0.9165(3) 0.27541(8) 0.0186(5) Uani 1 1 d . . . . .
H2A H 0.9527 0.8443 0.2580 0.022 Uiso 1 1 calc R . . . .
H2B H 0.9586 0.9905 0.2568 0.022 Uiso 1 1 calc R . . . .
P1 P 1.05442(2) 0.91902(6) 0.34371(2) 0.01406(12) Uani 1 1 d . . . . .
C3 C 1.07355(10) 1.0826(2) 0.34633(8) 0.0150(5) Uani 1 1 d . . . . .
C4 C 1.04688(11) 1.1634(2) 0.37701(8) 0.0180(5) Uani 1 1 d . . . . .
H4 H 1.0200 1.1329 0.3993 0.022 Uiso 1 1 calc R . . . .
C5 C 1.05907(11) 1.2886(3) 0.37547(9) 0.0218(6) Uani 1 1 d . . . . .
H5 H 1.0409 1.3426 0.3969 0.026 Uiso 1 1 calc R . . . .
C6 C 1.09759(11) 1.3341(3) 0.34285(9) 0.0241(6) Uani 1 1 d . . . . .
H6 H 1.1055 1.4196 0.3415 0.029 Uiso 1 1 calc R . . . .
C7 C 1.12476(11) 1.2547(3) 0.31206(9) 0.0236(6) Uani 1 1 d . . . . .
H7 H 1.1516 1.2858 0.2898 0.028 Uiso 1 1 calc R . . . .
C8 C 1.11285(11) 1.1302(3) 0.31371(8) 0.0199(5) Uani 1 1 d . . . . .
H8 H 1.1316 1.0765 0.2925 0.024 Uiso 1 1 calc R . . . .
C9 C 1.12766(11) 0.8493(3) 0.34561(8) 0.0210(6) Uani 1 1 d . . . . .
C10 C 1.17200(11) 0.9041(3) 0.37162(9) 0.0256(6) Uani 1 1 d . . . . .
H10 H 1.1649 0.9806 0.3863 0.031 Uiso 1 1 calc R . . . .
C11 C 1.22663(12) 0.8479(3) 0.37635(11) 0.0357(8) Uani 1 1 d . . . . .
H11 H 1.2566 0.8865 0.3939 0.043 Uiso 1 1 calc R . . . .
C12 C 1.23695(13) 0.7365(3) 0.35549(11) 0.0400(9) Uani 1 1 d . . . . .
H12 H 1.2737 0.6968 0.3595 0.048 Uiso 1 1 calc R . . . .
C13 C 1.19384(13) 0.6822(3) 0.32874(11) 0.0368(8) Uani 1 1 d . . . . .
H13 H 1.2015 0.6064 0.3137 0.044 Uiso 1 1 calc R . . . .
C14 C 1.13946(13) 0.7376(3) 0.32377(10) 0.0288(6) Uani 1 1 d . . . . .
H14 H 1.1101 0.6995 0.3054 0.035 Uiso 1 1 calc R . . . .
P2 P 0.92751(3) 0.92677(6) 0.33129(2) 0.01355(12) Uani 1 1 d . . . . .
C15 C 0.85510(10) 0.8685(2) 0.31413(8) 0.0169(5) Uani 1 1 d . . . . .
C16 C 0.83678(11) 0.7524(3) 0.32737(9) 0.0225(6) Uani 1 1 d . . . . .
H16 H 0.8613 0.7035 0.3464 0.027 Uiso 1 1 calc R . . . .
C17 C 0.78271(12) 0.7068(3) 0.31300(10) 0.0278(6) Uani 1 1 d . . . . .
H17 H 0.7705 0.6273 0.3223 0.033 Uiso 1 1 calc R . . . .
C18 C 0.74666(11) 0.7777(3) 0.28505(9) 0.0270(6) Uani 1 1 d . . . . .
H18 H 0.7097 0.7469 0.2754 0.032 Uiso 1 1 calc R . . . .
C19 C 0.76445(11) 0.8927(3) 0.27129(9) 0.0249(6) Uani 1 1 d . . . . .
H19 H 0.7399 0.9410 0.2520 0.030 Uiso 1 1 calc R . . . .
C20 C 0.81842(11) 0.9381(3) 0.28565(8) 0.0203(5) Uani 1 1 d . . . . .
H20 H 0.8305 1.0175 0.2760 0.024 Uiso 1 1 calc R . . . .
C21 C 0.90937(11) 1.0894(2) 0.33759(8) 0.0151(5) Uani 1 1 d . . . . .
C22 C 0.86535(11) 1.1205(2) 0.36941(8) 0.0188(5) Uani 1 1 d . . . . .
H22 H 0.8451 1.0572 0.3854 0.023 Uiso 1 1 calc R . . . .
C23 C 0.85088(12) 1.2414(3) 0.37798(9) 0.0234(6) Uani 1 1 d . . . . .
H23 H 0.8205 1.2606 0.3992 0.028 Uiso 1 1 calc R . . . .
C24 C 0.88074(13) 1.3346(3) 0.35551(9) 0.0254(6) Uani 1 1 d . . . . .
H24 H 0.8712 1.4178 0.3616 0.030 Uiso 1 1 calc R . . . .
C25 C 0.92425(13) 1.3062(3) 0.32433(9) 0.0243(6) Uani 1 1 d . . . . .
H25 H 0.9450 1.3702 0.3092 0.029 Uiso 1 1 calc R . . . .
C26 C 0.93822(11) 1.1839(2) 0.31472(8) 0.0185(5) Uani 1 1 d . . . . .
H26 H 0.9676 1.1654 0.2925 0.022 Uiso 1 1 calc R . . . .
C27 C 1.02269(10) 0.7948(2) 0.45061(8) 0.0149(5) Uani 1 1 d . . . . .
C28 C 0.96507(10) 0.7436(2) 0.44709(8) 0.0140(5) Uani 1 1 d . . . . .
H28 H 0.9571 0.6581 0.4477 0.017 Uiso 1 1 calc R . . . .
C29 C 0.92120(10) 0.8355(2) 0.44262(8) 0.0152(5) Uani 1 1 d . . . . .
C30 C 0.95302(10) 0.9495(2) 0.44151(7) 0.0139(5) Uani 1 1 d . . . . .
H30 H 0.9361 1.0285 0.4378 0.017 Uiso 1 1 calc R . . . .
C31 C 1.01396(10) 0.9245(2) 0.44680(7) 0.0142(5) Uani 1 1 d . . . . .
H31 H 1.0441 0.9845 0.4477 0.017 Uiso 1 1 calc R . . . .
Si1 Si 1.08615(3) 0.70756(6) 0.47454(2) 0.01559(14) Uani 1 1 d . . . . .
C32 C 1.14748(11) 0.8135(3) 0.48963(9) 0.0224(6) Uani 1 1 d . . . . .
H32A H 1.1619 0.8536 0.4615 0.034 Uiso 1 1 calc GR . . . .
H32B H 1.1794 0.7667 0.5039 0.034 Uiso 1 1 calc GR . . . .
H32C H 1.1334 0.8757 0.5114 0.034 Uiso 1 1 calc GR . . . .
C33 C 1.11244(13) 0.5824(3) 0.43611(9) 0.0281(6) Uani 1 1 d . . . . .
H33A H 1.0792 0.5311 0.4269 0.042 Uiso 1 1 calc GR . . . .
H33B H 1.1413 0.5323 0.4527 0.042 Uiso 1 1 calc GR . . . .
H33C H 1.1307 0.6180 0.4085 0.042 Uiso 1 1 calc GR . . . .
C34 C 1.05666(11) 0.6396(3) 0.52931(9) 0.0222(6) Uani 1 1 d . . . . .
H34A H 1.0445 0.7056 0.5502 0.033 Uiso 1 1 calc GR . . . .
H34B H 1.0872 0.5904 0.5442 0.033 Uiso 1 1 calc GR . . . .
H34C H 1.0229 0.5874 0.5221 0.033 Uiso 1 1 calc GR . . . .
Si2 Si 0.84403(3) 0.79786(7) 0.45915(2) 0.01688(14) Uani 1 1 d . . . . .
C35 C 0.84107(12) 0.8131(3) 0.52373(9) 0.0304(7) Uani 1 1 d . . . . .
H35A H 0.8686 0.7551 0.5378 0.046 Uiso 1 1 calc GR . . . .
H35B H 0.8012 0.7954 0.5345 0.046 Uiso 1 1 calc GR . . . .
H35C H 0.8518 0.8969 0.5326 0.046 Uiso 1 1 calc GR . . . .
C36 C 0.82782(12) 0.6352(3) 0.44398(12) 0.0317(7) Uani 1 1 d . . . . .
H36A H 0.8391 0.6199 0.4118 0.048 Uiso 1 1 calc GR . . . .
H36B H 0.7858 0.6196 0.4478 0.048 Uiso 1 1 calc GR . . . .
H36C H 0.8500 0.5807 0.4644 0.048 Uiso 1 1 calc GR . . . .
C37 C 0.78545(10) 0.8993(3) 0.43573(9) 0.0219(6) Uani 1 1 d . . . . .
H37A H 0.7933 0.9843 0.4448 0.033 Uiso 1 1 calc GR . . . .
H37B H 0.7474 0.8738 0.4482 0.033 Uiso 1 1 calc GR . . . .
H37C H 0.7848 0.8932 0.4019 0.033 Uiso 1 1 calc GR . . . .
I1 I 0.98673(2) 0.63531(2) 0.34088(2) 0.01976(5) 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
Fe1 P1 2.2018(7) . ?
Fe1 P2 2.2116(7) . ?
Fe1 C27 2.144(2) . ?
Fe1 C28 2.117(2) . ?
Fe1 C29 2.149(2) . ?
Fe1 C30 2.068(2) . ?
Fe1 C31 2.075(2) . ?
Fe1 I1 2.6464(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.538(3) . ?
C1 P1 1.848(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 P2 1.855(2) . ?
P1 C3 1.839(3) . ?
P1 C9 1.836(3) . ?
C3 C4 1.390(4) . ?
C3 C8 1.401(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.395(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.386(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.395(4) . ?
C9 C14 1.399(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.377(5) . ?
C12 H12 0.9500 . ?
C12 C13 1.384(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9500 . ?
P2 C15 1.838(2) . ?
P2 C21 1.830(3) . ?
C15 C16 1.387(4) . ?
C15 C20 1.399(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.393(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.390(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.403(3) . ?
C21 C26 1.390(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.383(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.385(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.376(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.399(4) . ?
C26 H26 0.9500 . ?
C27 C28 1.432(3) . ?
C27 C31 1.433(4) . ?
C27 Si1 1.865(2) . ?
C28 H28 0.9500 . ?
C28 C29 1.422(3) . ?
C29 C30 1.441(3) . ?
C29 Si2 1.869(2) . ?
C30 H30 0.9500 . ?
C30 C31 1.425(3) . ?
C31 H31 0.9500 . ?
Si1 C32 1.866(3) . ?
Si1 C33 1.859(3) . ?
Si1 C34 1.873(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Si2 C35 1.876(3) . ?
Si2 C36 1.864(3) . ?
Si2 C37 1.862(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?

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
P1 Fe1 P2 82.78(2) . . ?
P1 Fe1 I1 90.57(2) . . ?
P2 Fe1 I1 90.55(2) . . ?
C27 Fe1 P1 105.14(7) . . ?
C27 Fe1 P2 165.81(7) . . ?
C27 Fe1 C29 66.96(9) . . ?
C27 Fe1 I1 100.97(7) . . ?
C28 Fe1 P1 142.72(7) . . ?
C28 Fe1 P2 134.46(7) . . ?
C28 Fe1 C27 39.25(9) . . ?
C28 Fe1 C29 38.93(9) . . ?
C28 Fe1 I1 87.86(7) . . ?
C29 Fe1 P1 158.09(7) . . ?
C29 Fe1 P2 101.31(7) . . ?
C29 Fe1 I1 110.77(7) . . ?
C30 Fe1 P1 118.38(7) . . ?
C30 Fe1 P2 98.70(7) . . ?
C30 Fe1 C27 67.23(9) . . ?
C30 Fe1 C28 65.62(9) . . ?
C30 Fe1 C29 39.89(9) . . ?
C30 Fe1 C31 40.22(9) . . ?
C30 Fe1 I1 150.39(7) . . ?
C31 Fe1 P1 93.67(7) . . ?
C31 Fe1 P2 129.53(7) . . ?
C31 Fe1 C27 39.66(10) . . ?
C31 Fe1 C28 65.44(9) . . ?
C31 Fe1 C29 66.97(9) . . ?
C31 Fe1 I1 139.91(7) . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C2 C1 P1 111.48(16) . . ?
P1 C1 H1A 109.3 . . ?
P1 C1 H1B 109.3 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 P2 112.15(16) . . ?
H2A C2 H2B 107.9 . . ?
P2 C2 H2A 109.2 . . ?
P2 C2 H2B 109.2 . . ?
C1 P1 Fe1 108.71(8) . . ?
C3 P1 Fe1 120.40(8) . . ?
C3 P1 C1 100.33(12) . . ?
C9 P1 Fe1 120.68(9) . . ?
C9 P1 C1 103.08(11) . . ?
C9 P1 C3 100.65(12) . . ?
C4 C3 P1 122.51(18) . . ?
C4 C3 C8 118.3(2) . . ?
C8 C3 P1 118.92(19) . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.9(2) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0(3) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.8(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.1(2) . . ?
C8 C7 H7 119.9 . . ?
C3 C8 H8 119.6 . . ?
C7 C8 C3 120.8(3) . . ?
C7 C8 H8 119.6 . . ?
C10 C9 P1 119.9(2) . . ?
C10 C9 C14 118.5(2) . . ?
C14 C9 P1 121.5(2) . . ?
C9 C10 H10 119.6 . . ?
C9 C10 C11 120.8(3) . . ?
C11 C10 H10 119.6 . . ?
C10 C11 H11 120.1 . . ?
C12 C11 C10 119.8(3) . . ?
C12 C11 H11 120.1 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(3) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(3) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.8 . . ?
C13 C14 C9 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C2 P2 Fe1 109.04(8) . . ?
C15 P2 Fe1 124.46(9) . . ?
C15 P2 C2 100.47(11) . . ?
C21 P2 Fe1 116.38(8) . . ?
C21 P2 C2 104.81(12) . . ?
C21 P2 C15 99.14(11) . . ?
C16 C15 P2 120.81(19) . . ?
C16 C15 C20 118.6(2) . . ?
C20 C15 P2 120.6(2) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.7(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.1(2) . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(3) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C22 C21 P2 117.45(19) . . ?
C26 C21 P2 124.35(19) . . ?
C26 C21 C22 118.1(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 C21 121.2(2) . . ?
C23 C22 H22 119.4 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 119.9(2) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.8(3) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.7 . . ?
C24 C25 C26 120.6(3) . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.3(2) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 Fe1 69.34(13) . . ?
C28 C27 C31 104.6(2) . . ?
C28 C27 Si1 122.69(19) . . ?
C31 C27 Fe1 67.56(13) . . ?
C31 C27 Si1 129.79(18) . . ?
Si1 C27 Fe1 141.70(13) . . ?
Fe1 C28 H28 124.5 . . ?
C27 C28 Fe1 71.41(13) . . ?
C27 C28 H28 123.9 . . ?
C29 C28 Fe1 71.73(13) . . ?
C29 C28 C27 112.2(2) . . ?
C29 C28 H28 123.9 . . ?
C28 C29 Fe1 69.34(13) . . ?
C28 C29 C30 104.8(2) . . ?
C28 C29 Si2 119.00(18) . . ?
C30 C29 Fe1 67.05(12) . . ?
C30 C29 Si2 132.04(19) . . ?
Si2 C29 Fe1 144.89(13) . . ?
Fe1 C30 H30 122.9 . . ?
C29 C30 Fe1 73.06(13) . . ?
C29 C30 H30 125.6 . . ?
C31 C30 Fe1 70.15(13) . . ?
C31 C30 C29 108.9(2) . . ?
C31 C30 H30 125.6 . . ?
Fe1 C31 H31 123.9 . . ?
C27 C31 Fe1 72.78(13) . . ?
C27 C31 H31 125.3 . . ?
C30 C31 Fe1 69.63(13) . . ?
C30 C31 C27 109.4(2) . . ?
C30 C31 H31 125.3 . . ?
C27 Si1 C32 110.66(12) . . ?
C27 Si1 C34 103.68(11) . . ?
C32 Si1 C34 108.44(12) . . ?
C33 Si1 C27 113.78(12) . . ?
C33 Si1 C32 110.63(13) . . ?
C33 Si1 C34 109.31(13) . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C29 Si2 C35 105.60(11) . . ?
C36 Si2 C29 109.60(12) . . ?
C36 Si2 C35 108.14(15) . . ?
C37 Si2 C29 116.88(12) . . ?
C37 Si2 C35 106.45(13) . . ?
C37 Si2 C36 109.74(13) . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

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
Fe1 P1 C3 C4 4.6(2) . . . . ?
Fe1 P1 C3 C8 -169.95(16) . . . . ?
Fe1 P1 C9 C10 -100.8(2) . . . . ?
Fe1 P1 C9 C14 75.2(2) . . . . ?
Fe1 P2 C15 C16 -15.5(2) . . . . ?
Fe1 P2 C15 C20 167.43(16) . . . . ?
Fe1 P2 C21 C22 -77.35(19) . . . . ?
Fe1 P2 C21 C26 99.3(2) . . . . ?
Fe1 C27 C28 C29 -60.36(17) . . . . ?
Fe1 C27 C31 C30 60.27(15) . . . . ?
Fe1 C27 Si1 C32 98.5(2) . . . . ?
Fe1 C27 Si1 C33 -26.8(3) . . . . ?
Fe1 C27 Si1 C34 -145.4(2) . . . . ?
Fe1 C28 C29 C30 -57.93(15) . . . . ?
Fe1 C28 C29 Si2 142.24(17) . . . . ?
Fe1 C29 C30 C31 -61.35(15) . . . . ?
Fe1 C29 Si2 C35 175.9(2) . . . . ?
Fe1 C29 Si2 C36 59.6(3) . . . . ?
Fe1 C29 Si2 C37 -66.0(3) . . . . ?
Fe1 C30 C31 C27 -62.22(16) . . . . ?
C1 C2 P2 Fe1 -22.9(2) . . . . ?
C1 C2 P2 C15 -155.13(19) . . . . ?
C1 C2 P2 C21 102.4(2) . . . . ?
C1 P1 C3 C4 123.6(2) . . . . ?
C1 P1 C3 C8 -50.9(2) . . . . ?
C1 P1 C9 C10 137.9(2) . . . . ?
C1 P1 C9 C14 -46.1(2) . . . . ?
C2 C1 P1 Fe1 31.2(2) . . . . ?
C2 C1 P1 C3 -96.05(19) . . . . ?
C2 C1 P1 C9 160.35(19) . . . . ?
C2 P2 C15 C16 106.4(2) . . . . ?
C2 P2 C15 C20 -70.6(2) . . . . ?
C2 P2 C21 C22 162.14(18) . . . . ?
C2 P2 C21 C26 -21.2(2) . . . . ?
P1 C1 C2 P2 -5.0(2) . . . . ?
P1 C3 C4 C5 -174.76(19) . . . . ?
P1 C3 C8 C7 174.68(19) . . . . ?
P1 C9 C10 C11 175.2(2) . . . . ?
P1 C9 C14 C13 -174.9(2) . . . . ?
C3 P1 C9 C10 34.5(2) . . . . ?
C3 P1 C9 C14 -149.5(2) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C3 C8 C7 -0.1(4) . . . . ?
C4 C5 C6 C7 -0.9(4) . . . . ?
C5 C6 C7 C8 0.6(4) . . . . ?
C6 C7 C8 C3 -0.1(4) . . . . ?
C8 C3 C4 C5 -0.2(4) . . . . ?
C9 P1 C3 C4 -130.8(2) . . . . ?
C9 P1 C3 C8 54.6(2) . . . . ?
C9 C10 C11 C12 -0.6(4) . . . . ?
C10 C9 C14 C13 1.1(4) . . . . ?
C10 C11 C12 C13 2.0(4) . . . . ?
C11 C12 C13 C14 -1.8(5) . . . . ?
C12 C13 C14 C9 0.2(4) . . . . ?
C14 C9 C10 C11 -0.9(4) . . . . ?
P2 C15 C16 C17 -177.8(2) . . . . ?
P2 C15 C20 C19 177.80(19) . . . . ?
P2 C21 C22 C23 176.8(2) . . . . ?
P2 C21 C26 C25 -175.15(19) . . . . ?
C15 P2 C21 C22 58.7(2) . . . . ?
C15 P2 C21 C26 -124.7(2) . . . . ?
C15 C16 C17 C18 0.2(4) . . . . ?
C16 C15 C20 C19 0.7(4) . . . . ?
C16 C17 C18 C19 0.4(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C15 -0.1(4) . . . . ?
C20 C15 C16 C17 -0.7(4) . . . . ?
C21 P2 C15 C16 -146.5(2) . . . . ?
C21 P2 C15 C20 36.4(2) . . . . ?
C21 C22 C23 C24 -1.1(4) . . . . ?
C22 C21 C26 C25 1.5(3) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C23 C24 C25 C26 0.7(4) . . . . ?
C24 C25 C26 C21 -1.8(4) . . . . ?
C26 C21 C22 C23 0.0(4) . . . . ?
C27 C28 C29 Fe1 60.17(17) . . . . ?
C27 C28 C29 C30 2.2(3) . . . . ?
C27 C28 C29 Si2 -157.59(17) . . . . ?
C28 C27 C31 Fe1 -59.87(15) . . . . ?
C28 C27 C31 C30 0.4(2) . . . . ?
C28 C27 Si1 C32 -163.69(19) . . . . ?
C28 C27 Si1 C33 71.0(2) . . . . ?
C28 C27 Si1 C34 -47.6(2) . . . . ?
C28 C29 C30 Fe1 59.44(15) . . . . ?
C28 C29 C30 C31 -1.9(2) . . . . ?
C28 C29 Si2 C35 80.9(2) . . . . ?
C28 C29 Si2 C36 -35.3(2) . . . . ?
C28 C29 Si2 C37 -160.96(18) . . . . ?
C29 C30 C31 Fe1 63.19(16) . . . . ?
C29 C30 C31 C27 1.0(3) . . . . ?
C30 C29 Si2 C35 -72.4(3) . . . . ?
C30 C29 Si2 C36 171.3(2) . . . . ?
C30 C29 Si2 C37 45.7(3) . . . . ?
C31 C27 C28 Fe1 58.69(15) . . . . ?
C31 C27 C28 C29 -1.7(3) . . . . ?
C31 C27 Si1 C32 -6.2(3) . . . . ?
C31 C27 Si1 C33 -131.5(2) . . . . ?
C31 C27 Si1 C34 109.9(2) . . . . ?
Si1 C27 C28 Fe1 -138.99(17) . . . . ?
Si1 C27 C28 C29 160.64(17) . . . . ?
Si1 C27 C31 Fe1 139.6(2) . . . . ?
Si1 C27 C31 C30 -160.17(17) . . . . ?
Si2 C29 C30 Fe1 -144.5(2) . . . . ?
Si2 C29 C30 C31 154.13(19) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-13 -3 2 0.0534 -12.9852 -2.9923 2.0254 0.0723 0.9554 -0.2013
-13 4 1 0.0371 -12.9934 3.9987 0.9931 0.0777 0.7146 0.7581
14 2 -2 0.0492 13.9855 1.9933 -2.0216 -0.0777 -0.9868 0.0481
13 -3 -1 0.0676 12.9922 -2.9999 -0.9978 -0.0844 -0.7476 -0.6211
-1 0 -19 0.0090 -0.9990 -0.0108 -18.9871 1.0065 -0.1233 0.0196
1 0 19 0.0060 0.9990 0.0108 18.9871 -1.0065 0.1233 -0.0196

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5I
_database_code_depnum_ccdc_archive 'CCDC 1049727'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_nottingham_internal_coll_name   FEACLW
_nottingham_internal_coll_number 10407
_nottingham_internal_coll_client AC/STL
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method '\w scans'
_nottingham_internal_coll_frame_time 3.0000
_nottingham_internal_coll_frame_width 2.0000
_nottingham_internal_coll_user   WL
_nottingham_internal_coll_date   22/6/2011
_nottingham_internal_process_date 22/06/2011
_nottingham_internal_process_user WL
_nottingham_internal_solution_date 06/01/2012
_nottingham_internal_solution_user AC
_nottingham_internal_refinement_date 06/05/2015
_nottingham_internal_refinement_user pczwl
_nottingham_internal_validation_date 6/5/2015
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 6/5/2015
_refine_special_details          
;
The solvent toluene molecule is disordered across a centre of inversion. The 
molecule was refined as a half-occupied complete molecule, with bonds to the 
symmetry equivalent suppressed. Chemically equivalent bonds and angles of the 
toluene were restrained to be approximately equal. Enhanced rigid bond 
restraints were applied to the thermal parameters of this molecule.
;
_audit_creation_date             2015-05-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H45 Fe I P2, 0.5(C7 H8)'
_chemical_formula_sum            'C42.50 H49 Fe I P2'
_chemical_formula_weight         804.50
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C41.5 H49 Fe I P2'
_chemical_oxdiff_usercomment     
'FEACLW #10407 IN FOMBLIN FILM ON MICROMOUNT FOR AC/STL'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.3141(9)
_cell_length_b                   11.6027(7)
_cell_length_c                   21.5557(15)
_cell_angle_alpha                90
_cell_angle_beta                 104.489(7)
_cell_angle_gamma                90
_cell_volume                     3708.3(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6135
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      74.4300
_cell_measurement_theta_min      3.8065
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    10.820
_exptl_absorpt_correction_T_max  0.450
_exptl_absorpt_correction_T_min  0.082
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.441
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1652
_exptl_crystal_size_max          0.4369
_exptl_crystal_size_mid          0.2258
_exptl_crystal_size_min          0.1735
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0489
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17525
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.601
_diffrn_reflns_theta_min         4.237
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.3613
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   24.00  102.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127   38.0000    0.0000 39

#__ type_ start__ end____ width___ exp.time_
  2 omega   69.00  103.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127   38.0000 -120.0000 17

#__ type_ start__ end____ width___ exp.time_
  3 omega   74.00  110.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127   38.0000  -90.0000 18

#__ type_ start__ end____ width___ exp.time_
  4 omega   49.00  115.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -       43.9127   38.0000   30.0000 33

#__ type_ start__ end____ width___ exp.time_
  5 omega   37.00   75.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000    0.0000 19

#__ type_ start__ end____ width___ exp.time_
  6 omega   36.00   62.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000 -150.0000 13

#__ type_ start__ end____ width___ exp.time_
  7 omega   37.00   63.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000   30.0000 13

#__ type_ start__ end____ width___ exp.time_
  8 omega   95.00  157.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000  -90.0000 31

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   69.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000   60.0000 16

#__ type_ start__ end____ width___ exp.time_
 10 omega   92.00  154.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000    0.0000 31

#__ type_ start__ end____ width___ exp.time_
 11 omega   42.00   72.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000  -30.0000 15

#__ type_ start__ end____ width___ exp.time_
 12 omega   93.00  127.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -77.0000   30.0000 17

#__ type_ start__ end____ width___ exp.time_
 13 omega   38.00  128.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -77.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
 14 omega   89.00  149.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472   45.0000  150.0000 30

#__ type_ start__ end____ width___ exp.time_
 15 omega   45.00   73.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000  150.0000 14

#__ type_ start__ end____ width___ exp.time_
 16 omega   50.00   76.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000  120.0000 13

#__ type_ start__ end____ width___ exp.time_
 17 omega   39.00   73.00   2.0000    3.0000
omega____ theta____ kappa____ phi______ frames
    -      105.8472  -45.0000 -180.0000 17
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0558567000
_diffrn_orient_matrix_UB_12      0.0505085000
_diffrn_orient_matrix_UB_13      -0.0636798000
_diffrn_orient_matrix_UB_21      -0.0840824000
_diffrn_orient_matrix_UB_22      0.0022504000
_diffrn_orient_matrix_UB_23      0.0269682000
_diffrn_orient_matrix_UB_31      0.0245907000
_diffrn_orient_matrix_UB_32      0.1228592000
_diffrn_orient_matrix_UB_33      0.0257307000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6580
_reflns_number_total             7406
_reflns_odcompleteness_completeness 99.86
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.373
_refine_diff_density_min         -1.266
_refine_diff_density_rms         0.116
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         7406
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0460
_refine_ls_R_factor_gt           0.0398
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0652P)²+2.0127P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1111
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C41 \\sim C42-C41
 with sigma of 0.02
 C46-C45 \\sim C43-C42
 with sigma of 0.02
 C45-C44 \\sim C44-C43
 with sigma of 0.02
 C46-C40 \\sim C40-C42
 with sigma of 0.02
 C45-C41 \\sim C41-C43
 with sigma of 0.02
 C46-C44 \\sim C44-C42
 with sigma of 0.02
3. Rigid body (RIGU) restrains
 C40, C41, C42, C43, C44, C45, C46
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4. Others
 Fixed Sof: C40(0.5) H40A(0.5) H40B(0.5) H40C(0.5) C41(0.5) C42(0.5) H42(0.5)
 C43(0.5) H43(0.5) C44(0.5) H44(0.5) C45(0.5) H45(0.5) C46(0.5) H46(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22),
  C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C30(H30), C31(H31),
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46)
5.c Idealised Me refined as rotating group:
 C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C37(H37A,H37B,
 H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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
I1 I 0.11279(2) 0.08399(2) 0.10008(2) 0.01979(8) Uani 1 1 d . . . . .
P1 P 0.18322(5) -0.19567(7) 0.15449(4) 0.01681(17) Uani 1 1 d . . . . .
Fe1 Fe 0.26184(3) -0.04144(4) 0.13933(2) 0.01465(12) Uani 1 1 d . . . . .
C1 C 0.0949(2) -0.2252(3) 0.07939(16) 0.0217(7) Uani 1 1 d . . . . .
H1A H 0.0856 -0.3095 0.0743 0.026 Uiso 1 1 calc R . . . .
H1B H 0.0372 -0.1901 0.0825 0.026 Uiso 1 1 calc R . . . .
C2 C 0.1217(2) -0.1764(3) 0.02024(15) 0.0203(7) Uani 1 1 d . . . . .
H2A H 0.0802 -0.1129 0.0016 0.024 Uiso 1 1 calc R . . . .
H2B H 0.1157 -0.2376 -0.0126 0.024 Uiso 1 1 calc R . . . .
P2 P 0.23867(5) -0.12201(7) 0.04120(4) 0.01546(17) Uani 1 1 d . . . . .
C3 C 0.2424(2) -0.3365(3) 0.17018(15) 0.0203(7) Uani 1 1 d . . . . .
C4 C 0.3363(2) -0.3437(3) 0.18440(15) 0.0188(6) Uani 1 1 d . . . . .
H4 H 0.3710 -0.2760 0.1840 0.023 Uiso 1 1 calc R . . . .
C5 C 0.3795(2) -0.4499(3) 0.19923(16) 0.0229(7) Uani 1 1 d . . . . .
H5 H 0.4435 -0.4535 0.2102 0.028 Uiso 1 1 calc R . . . .
C6 C 0.3300(3) -0.5495(3) 0.19814(17) 0.0253(7) Uani 1 1 d . . . . .
H6 H 0.3597 -0.6214 0.2088 0.030 Uiso 1 1 calc R . . . .
C7 C 0.2357(3) -0.5438(3) 0.18117(17) 0.0251(7) Uani 1 1 d . . . . .
H7 H 0.2010 -0.6123 0.1787 0.030 Uiso 1 1 calc R . . . .
C8 C 0.1929(2) -0.4383(3) 0.16797(17) 0.0243(7) Uani 1 1 d . . . . .
H8 H 0.1289 -0.4350 0.1572 0.029 Uiso 1 1 calc R . . . .
C9 C 0.1157(2) -0.2026(3) 0.21396(16) 0.0222(7) Uani 1 1 d . . . . .
C10 C 0.1372(3) -0.2766(4) 0.26649(17) 0.0300(8) Uani 1 1 d . . . . .
H10 H 0.1894 -0.3237 0.2728 0.036 Uiso 1 1 calc R . . . .
C11 C 0.0834(3) -0.2828(4) 0.30993(18) 0.0311(8) Uani 1 1 d . . . . .
H11 H 0.0985 -0.3348 0.3450 0.037 Uiso 1 1 calc R . . . .
C12 C 0.0082(3) -0.2136(4) 0.30196(18) 0.0313(9) Uani 1 1 d . . . . .
H12 H -0.0293 -0.2190 0.3309 0.038 Uiso 1 1 calc R . . . .
C13 C -0.0123(2) -0.1362(4) 0.25141(18) 0.0302(8) Uani 1 1 d . . . . .
H13 H -0.0627 -0.0863 0.2467 0.036 Uiso 1 1 calc R . . . .
C14 C 0.0406(2) -0.1310(4) 0.20749(17) 0.0256(8) Uani 1 1 d . . . . .
H14 H 0.0254 -0.0783 0.1727 0.031 Uiso 1 1 calc R . . . .
C15 C 0.2397(2) -0.0479(3) -0.03428(15) 0.0183(6) Uani 1 1 d . . . . .
C16 C 0.1860(2) 0.0505(3) -0.05109(16) 0.0244(7) Uani 1 1 d . . . . .
H16 H 0.1498 0.0765 -0.0240 0.029 Uiso 1 1 calc R . . . .
C17 C 0.1854(3) 0.1106(3) -0.10728(17) 0.0276(8) Uani 1 1 d . . . . .
H17 H 0.1490 0.1775 -0.1179 0.033 Uiso 1 1 calc R . . . .
C18 C 0.2369(3) 0.0738(3) -0.14747(17) 0.0264(8) Uani 1 1 d . . . . .
H18 H 0.2369 0.1157 -0.1853 0.032 Uiso 1 1 calc R . . . .
C19 C 0.2887(2) -0.0246(3) -0.13231(16) 0.0251(7) Uani 1 1 d . . . . .
H19 H 0.3235 -0.0511 -0.1603 0.030 Uiso 1 1 calc R . . . .
C20 C 0.2902(2) -0.0857(3) -0.07604(16) 0.0216(7) Uani 1 1 d . . . . .
H20 H 0.3259 -0.1534 -0.0662 0.026 Uiso 1 1 calc R . . . .
C21 C 0.3050(2) -0.2518(3) 0.03581(14) 0.0168(6) Uani 1 1 d . . . . .
C22 C 0.3988(2) -0.2434(3) 0.04396(15) 0.0200(7) Uani 1 1 d . . . . .
H22 H 0.4269 -0.1699 0.0508 0.024 Uiso 1 1 calc R . . . .
C23 C 0.4507(2) -0.3404(3) 0.04222(16) 0.0219(7) Uani 1 1 d . . . . .
H23 H 0.5135 -0.3325 0.0461 0.026 Uiso 1 1 calc R . . . .
C24 C 0.4116(2) -0.4491(3) 0.03485(16) 0.0247(7) Uani 1 1 d . . . . .
H24 H 0.4479 -0.5157 0.0354 0.030 Uiso 1 1 calc R . . . .
C25 C 0.3191(2) -0.4598(3) 0.02672(16) 0.0239(7) Uani 1 1 d . . . . .
H25 H 0.2917 -0.5338 0.0212 0.029 Uiso 1 1 calc R . . . .
C26 C 0.2666(2) -0.3619(3) 0.02662(16) 0.0215(7) Uani 1 1 d . . . . .
H26 H 0.2032 -0.3700 0.0202 0.026 Uiso 1 1 calc R . . . .
C27 C 0.3152(2) 0.0320(3) 0.23251(15) 0.0199(7) Uani 1 1 d . . . . .
C28 C 0.3211(2) 0.1128(3) 0.18426(15) 0.0187(6) Uani 1 1 d . . . . .
H28 H 0.2924 0.1860 0.1788 0.022 Uiso 1 1 calc R . . . .
C29 C 0.3761(2) 0.0693(3) 0.14508(16) 0.0196(7) Uani 1 1 d . . . . .
C30 C 0.4020(2) -0.0448(3) 0.16850(15) 0.0179(6) Uani 1 1 d . . . . .
H30 H 0.4377 -0.0969 0.1513 0.021 Uiso 1 1 calc R . . . .
C31 C 0.3648(2) -0.0667(3) 0.22206(15) 0.0190(7) Uani 1 1 d . . . . .
H31 H 0.3721 -0.1356 0.2466 0.023 Uiso 1 1 calc R . . . .
C32 C 0.2847(2) 0.0605(3) 0.29290(16) 0.0227(7) Uani 1 1 d . . . . .
C33 C 0.3518(3) 0.1505(4) 0.32941(18) 0.0319(9) Uani 1 1 d . . . . .
H33A H 0.4130 0.1187 0.3390 0.048 Uiso 1 1 calc GR . . . .
H33B H 0.3363 0.1704 0.3695 0.048 Uiso 1 1 calc GR . . . .
H33C H 0.3489 0.2199 0.3030 0.048 Uiso 1 1 calc GR . . . .
C34 C 0.2886(3) -0.0451(4) 0.33590(18) 0.0376(10) Uani 1 1 d . . . . .
H34A H 0.2481 -0.1049 0.3127 0.056 Uiso 1 1 calc GR . . . .
H34B H 0.2697 -0.0234 0.3745 0.056 Uiso 1 1 calc GR . . . .
H34C H 0.3505 -0.0748 0.3481 0.056 Uiso 1 1 calc GR . . . .
C35 C 0.1897(2) 0.1124(4) 0.27834(17) 0.0271(8) Uani 1 1 d . . . . .
H35A H 0.1869 0.1798 0.2506 0.041 Uiso 1 1 calc GR . . . .
H35B H 0.1757 0.1356 0.3185 0.041 Uiso 1 1 calc GR . . . .
H35C H 0.1458 0.0548 0.2567 0.041 Uiso 1 1 calc GR . . . .
C36 C 0.4154(2) 0.1432(3) 0.10091(16) 0.0203(7) Uani 1 1 d . . . . .
C37 C 0.3439(2) 0.2268(3) 0.06176(17) 0.0249(7) Uani 1 1 d . . . . .
H37A H 0.3701 0.2709 0.0321 0.037 Uiso 1 1 calc GR . . . .
H37B H 0.3241 0.2797 0.0910 0.037 Uiso 1 1 calc GR . . . .
H37C H 0.2920 0.1826 0.0374 0.037 Uiso 1 1 calc GR . . . .
C38 C 0.4540(2) 0.0706(3) 0.05481(17) 0.0234(7) Uani 1 1 d . . . . .
H38A H 0.5003 0.0186 0.0794 0.035 Uiso 1 1 calc GR . . . .
H38B H 0.4809 0.1215 0.0284 0.035 Uiso 1 1 calc GR . . . .
H38C H 0.4056 0.0253 0.0272 0.035 Uiso 1 1 calc GR . . . .
C39 C 0.4934(2) 0.2140(4) 0.14326(19) 0.0288(8) Uani 1 1 d . . . . .
H39A H 0.5383 0.1616 0.1690 0.043 Uiso 1 1 calc GR . . . .
H39B H 0.4697 0.2644 0.1717 0.043 Uiso 1 1 calc GR . . . .
H39C H 0.5217 0.2610 0.1159 0.043 Uiso 1 1 calc GR . . . .
C40 C 0.093(2) -0.590(3) -0.0400(14) 0.084(7) Uani 0.5 1 d D U P A -1
H40A H 0.0608 -0.6441 -0.0724 0.126 Uiso 0.5 1 calc GR . P A -1
H40B H 0.1374 -0.6319 -0.0069 0.126 Uiso 0.5 1 calc GR . P A -1
H40C H 0.1249 -0.5331 -0.0602 0.126 Uiso 0.5 1 calc GR . P A -1
C41 C 0.0294(6) -0.5305(9) -0.0107(5) 0.050(2) Uani 0.5 1 d D U P A -1
C42 C -0.0240(16) -0.433(2) -0.0387(10) 0.053(4) Uani 0.5 1 d D U P A -1
H42 H -0.0157 -0.4036 -0.0778 0.064 Uiso 0.5 1 calc R . P A -1
C43 C -0.0839(7) -0.3833(9) -0.0132(5) 0.052(2) Uani 0.5 1 d D U P A -1
H43 H -0.1158 -0.3180 -0.0338 0.062 Uiso 0.5 1 calc R . P A -1
C44 C -0.1014(19) -0.423(2) 0.0424(10) 0.052(4) Uani 0.5 1 d D U P A -1
H44 H -0.1472 -0.3896 0.0592 0.062 Uiso 0.5 1 calc R . P A -1
C45 C -0.0502(6) -0.5131(8) 0.0726(4) 0.0423(19) Uani 0.5 1 d D U P A -1
H45 H -0.0576 -0.5390 0.1128 0.051 Uiso 0.5 1 calc R . P A -1
C46 C 0.0092(14) -0.5642(19) 0.0471(9) 0.042(3) Uani 0.5 1 d D U P A -1
H46 H 0.0407 -0.6285 0.0691 0.051 Uiso 0.5 1 calc R . P A -1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Fe1 2.6603(5) . ?
P1 Fe1 2.2261(10) . ?
P1 C1 1.863(3) . ?
P1 C3 1.858(4) . ?
P1 C9 1.840(3) . ?
Fe1 P2 2.2580(9) . ?
Fe1 C27 2.147(3) . ?
Fe1 C28 2.128(3) . ?
Fe1 C29 2.149(3) . ?
Fe1 C30 2.080(3) . ?
Fe1 C31 2.085(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.542(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 P2 1.845(3) . ?
P2 C15 1.844(3) . ?
P2 C21 1.837(3) . ?
C3 C4 1.395(5) . ?
C3 C8 1.398(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(5) . ?
C6 H6 0.9500 . ?
C6 C7 1.401(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.383(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.393(5) . ?
C9 C14 1.397(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.396(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.378(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.387(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.392(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(5) . ?
C15 C20 1.396(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.395(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.378(6) . ?
C18 H18 0.9500 . ?
C18 C19 1.382(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.400(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.406(4) . ?
C21 C26 1.399(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(5) . ?
C23 H23 0.9500 . ?
C23 C24 1.388(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.390(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(5) . ?
C26 H26 0.9500 . ?
C27 C28 1.420(5) . ?
C27 C31 1.424(5) . ?
C27 C32 1.525(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.426(5) . ?
C29 C30 1.436(5) . ?
C29 C36 1.514(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.431(5) . ?
C31 H31 0.9500 . ?
C32 C33 1.537(5) . ?
C32 C34 1.529(5) . ?
C32 C35 1.532(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.546(5) . ?
C36 C38 1.530(5) . ?
C36 C39 1.546(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.46(4) . ?
C41 C42 1.434(16) . ?
C41 C46 1.412(15) . ?
C42 H42 0.9500 . ?
C42 C43 1.32(2) . ?
C43 H43 0.9500 . ?
C43 C44 1.37(2) . ?
C44 H44 0.9500 . ?
C44 C45 1.37(2) . ?
C45 H45 0.9500 . ?
C45 C46 1.32(2) . ?
C46 H46 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 P1 Fe1 108.80(12) . . ?
C3 P1 Fe1 118.45(11) . . ?
C3 P1 C1 102.20(16) . . ?
C9 P1 Fe1 123.83(12) . . ?
C9 P1 C1 100.65(15) . . ?
C9 P1 C3 99.69(16) . . ?
P1 Fe1 I1 91.94(3) . . ?
P1 Fe1 P2 80.84(3) . . ?
P2 Fe1 I1 90.42(3) . . ?
C27 Fe1 I1 100.12(9) . . ?
C27 Fe1 P1 105.97(10) . . ?
C27 Fe1 P2 167.11(9) . . ?
C27 Fe1 C29 66.09(13) . . ?
C28 Fe1 I1 85.36(9) . . ?
C28 Fe1 P1 142.60(10) . . ?
C28 Fe1 P2 136.38(10) . . ?
C28 Fe1 C27 38.80(13) . . ?
C28 Fe1 C29 38.94(13) . . ?
C29 Fe1 I1 108.22(9) . . ?
C29 Fe1 P1 159.14(10) . . ?
C29 Fe1 P2 103.67(9) . . ?
C30 Fe1 I1 147.63(10) . . ?
C30 Fe1 P1 119.70(10) . . ?
C30 Fe1 P2 100.60(9) . . ?
C30 Fe1 C27 66.56(12) . . ?
C30 Fe1 C28 65.65(13) . . ?
C30 Fe1 C29 39.67(13) . . ?
C30 Fe1 C31 40.20(13) . . ?
C31 Fe1 I1 138.95(10) . . ?
C31 Fe1 P1 94.75(10) . . ?
C31 Fe1 P2 130.62(10) . . ?
C31 Fe1 C27 39.28(13) . . ?
C31 Fe1 C28 65.37(13) . . ?
C31 Fe1 C29 66.65(13) . . ?
P1 C1 H1A 109.3 . . ?
P1 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C2 C1 P1 111.4(2) . . ?
C2 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
C1 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C1 C2 P2 111.5(2) . . ?
H2A C2 H2B 108.0 . . ?
P2 C2 H2A 109.3 . . ?
P2 C2 H2B 109.3 . . ?
C2 P2 Fe1 106.63(11) . . ?
C15 P2 Fe1 126.84(12) . . ?
C15 P2 C2 99.54(15) . . ?
C21 P2 Fe1 116.04(10) . . ?
C21 P2 C2 102.84(16) . . ?
C21 P2 C15 101.51(15) . . ?
C4 C3 P1 121.5(3) . . ?
C4 C3 C8 118.4(3) . . ?
C8 C3 P1 120.1(3) . . ?
C3 C4 H4 119.8 . . ?
C3 C4 C5 120.4(3) . . ?
C5 C4 H4 119.8 . . ?
C4 C5 H5 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.4(3) . . ?
C7 C6 H6 120.3 . . ?
C6 C7 H7 120.0 . . ?
C8 C7 C6 120.0(3) . . ?
C8 C7 H7 120.0 . . ?
C3 C8 H8 119.5 . . ?
C7 C8 C3 121.1(3) . . ?
C7 C8 H8 119.5 . . ?
C10 C9 P1 122.2(3) . . ?
C10 C9 C14 118.0(3) . . ?
C14 C9 P1 119.8(3) . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.2(4) . . ?
C11 C10 H10 119.4 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.1(4) . . ?
C12 C11 H11 120.0 . . ?
C11 C12 H12 120.2 . . ?
C11 C12 C13 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.8 . . ?
C12 C13 C14 120.4(4) . . ?
C14 C13 H13 119.8 . . ?
C9 C14 H14 119.6 . . ?
C13 C14 C9 120.7(4) . . ?
C13 C14 H14 119.6 . . ?
C16 C15 P2 118.3(3) . . ?
C20 C15 P2 123.4(3) . . ?
C20 C15 C16 118.3(3) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.5(3) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.7 . . ?
C18 C17 C16 120.6(4) . . ?
C18 C17 H17 119.7 . . ?
C17 C18 H18 120.2 . . ?
C17 C18 C19 119.5(3) . . ?
C19 C18 H18 120.2 . . ?
C18 C19 H19 119.7 . . ?
C18 C19 C20 120.5(3) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.5(3) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C22 C21 P2 119.9(3) . . ?
C26 C21 P2 122.5(2) . . ?
C26 C21 C22 117.5(3) . . ?
C21 C22 H22 119.5 . . ?
C23 C22 C21 121.0(3) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 119.7 . . ?
C22 C23 C24 120.6(3) . . ?
C24 C23 H23 119.7 . . ?
C23 C24 H24 120.3 . . ?
C23 C24 C25 119.5(3) . . ?
C25 C24 H24 120.3 . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 119.9(4) . . ?
C26 C25 H25 120.0 . . ?
C21 C26 H26 119.3 . . ?
C25 C26 C21 121.5(3) . . ?
C25 C26 H26 119.3 . . ?
C28 C27 Fe1 69.88(18) . . ?
C28 C27 C31 106.3(3) . . ?
C28 C27 C32 124.9(3) . . ?
C31 C27 Fe1 68.02(18) . . ?
C31 C27 C32 126.8(3) . . ?
C32 C27 Fe1 139.3(2) . . ?
Fe1 C28 H28 124.3 . . ?
C27 C28 Fe1 71.32(19) . . ?
C27 C28 H28 124.6 . . ?
C27 C28 C29 110.8(3) . . ?
C29 C28 Fe1 71.33(19) . . ?
C29 C28 H28 124.6 . . ?
C28 C29 Fe1 69.73(19) . . ?
C28 C29 C30 105.7(3) . . ?
C28 C29 C36 123.9(3) . . ?
C30 C29 Fe1 67.58(18) . . ?
C30 C29 C36 128.7(3) . . ?
C36 C29 Fe1 138.5(2) . . ?
Fe1 C30 H30 123.0 . . ?
C29 C30 Fe1 72.74(18) . . ?
C29 C30 H30 125.8 . . ?
C31 C30 Fe1 70.09(18) . . ?
C31 C30 C29 108.5(3) . . ?
C31 C30 H30 125.8 . . ?
Fe1 C31 H31 123.5 . . ?
C27 C31 Fe1 72.70(18) . . ?
C27 C31 C30 108.7(3) . . ?
C27 C31 H31 125.7 . . ?
C30 C31 Fe1 69.71(17) . . ?
C30 C31 H31 125.7 . . ?
C27 C32 C33 106.0(3) . . ?
C27 C32 C34 111.7(3) . . ?
C27 C32 C35 112.8(3) . . ?
C34 C32 C33 108.3(3) . . ?
C34 C32 C35 109.3(3) . . ?
C35 C32 C33 108.5(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 C37 111.1(3) . . ?
C29 C36 C38 112.1(3) . . ?
C29 C36 C39 107.5(3) . . ?
C37 C36 C39 109.0(3) . . ?
C38 C36 C37 109.1(3) . . ?
C38 C36 C39 108.0(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
C42 C41 C40 124.2(11) . . ?
C46 C41 C40 124.7(11) . . ?
C46 C41 C42 111.1(14) . . ?
C41 C42 H42 118.1 . . ?
C43 C42 C41 123.8(12) . . ?
C43 C42 H42 118.1 . . ?
C42 C43 H43 119.2 . . ?
C42 C43 C44 121.6(14) . . ?
C44 C43 H43 119.2 . . ?
C43 C44 H44 121.3 . . ?
C45 C44 C43 117(2) . . ?
C45 C44 H44 121.3 . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(15) . . ?
C46 C45 H45 119.4 . . ?
C41 C46 H46 117.5 . . ?
C45 C46 C41 124.9(11) . . ?
C45 C46 H46 117.5 . . ?

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 C1 C2 P2 7.7(3) . . . . ?
P1 C3 C4 C5 176.7(2) . . . . ?
P1 C3 C8 C7 -178.3(3) . . . . ?
P1 C9 C10 C11 -178.1(3) . . . . ?
P1 C9 C14 C13 179.0(3) . . . . ?
Fe1 P1 C1 C2 24.8(3) . . . . ?
Fe1 P1 C3 C4 12.1(3) . . . . ?
Fe1 P1 C3 C8 -167.9(2) . . . . ?
Fe1 P1 C9 C10 -114.5(3) . . . . ?
Fe1 P1 C9 C14 64.8(3) . . . . ?
Fe1 P2 C15 C16 -51.9(3) . . . . ?
Fe1 P2 C15 C20 129.1(3) . . . . ?
Fe1 P2 C21 C22 -68.9(3) . . . . ?
Fe1 P2 C21 C26 108.2(3) . . . . ?
Fe1 C27 C28 C29 -60.7(2) . . . . ?
Fe1 C27 C31 C30 60.7(2) . . . . ?
Fe1 C27 C32 C33 -160.1(3) . . . . ?
Fe1 C27 C32 C34 82.1(4) . . . . ?
Fe1 C27 C32 C35 -41.5(5) . . . . ?
Fe1 C28 C29 C30 -58.3(2) . . . . ?
Fe1 C28 C29 C36 135.5(3) . . . . ?
Fe1 C29 C30 C31 -61.3(2) . . . . ?
Fe1 C29 C36 C37 51.9(5) . . . . ?
Fe1 C29 C36 C38 -70.4(4) . . . . ?
Fe1 C29 C36 C39 171.1(3) . . . . ?
Fe1 C30 C31 C27 -62.6(2) . . . . ?
C1 P1 C3 C4 131.6(3) . . . . ?
C1 P1 C3 C8 -48.5(3) . . . . ?
C1 P1 C9 C10 124.1(3) . . . . ?
C1 P1 C9 C14 -56.6(3) . . . . ?
C1 C2 P2 Fe1 -36.6(3) . . . . ?
C1 C2 P2 C15 -169.9(3) . . . . ?
C1 C2 P2 C21 85.9(3) . . . . ?
C2 P2 C15 C16 67.3(3) . . . . ?
C2 P2 C15 C20 -111.6(3) . . . . ?
C2 P2 C21 C22 175.2(2) . . . . ?
C2 P2 C21 C26 -7.8(3) . . . . ?
P2 C15 C16 C17 179.1(3) . . . . ?
P2 C15 C20 C19 -179.3(3) . . . . ?
P2 C21 C22 C23 177.9(2) . . . . ?
P2 C21 C26 C25 -175.9(3) . . . . ?
C3 P1 C1 C2 -101.3(3) . . . . ?
C3 P1 C9 C10 19.7(3) . . . . ?
C3 P1 C9 C14 -161.1(3) . . . . ?
C3 C4 C5 C6 2.0(5) . . . . ?
C4 C3 C8 C7 1.7(5) . . . . ?
C4 C5 C6 C7 0.8(5) . . . . ?
C5 C6 C7 C8 -2.3(5) . . . . ?
C6 C7 C8 C3 1.1(5) . . . . ?
C8 C3 C4 C5 -3.2(5) . . . . ?
C9 P1 C1 C2 156.3(3) . . . . ?
C9 P1 C3 C4 -125.2(3) . . . . ?
C9 P1 C3 C8 54.8(3) . . . . ?
C9 C10 C11 C12 -1.1(6) . . . . ?
C10 C9 C14 C13 -1.7(6) . . . . ?
C10 C11 C12 C13 -1.5(6) . . . . ?
C11 C12 C13 C14 2.4(6) . . . . ?
C12 C13 C14 C9 -0.8(6) . . . . ?
C14 C9 C10 C11 2.7(6) . . . . ?
C15 P2 C21 C22 72.5(3) . . . . ?
C15 P2 C21 C26 -110.5(3) . . . . ?
C15 C16 C17 C18 0.5(6) . . . . ?
C16 C15 C20 C19 1.7(5) . . . . ?
C16 C17 C18 C19 1.0(6) . . . . ?
C17 C18 C19 C20 -1.1(6) . . . . ?
C18 C19 C20 C15 -0.2(5) . . . . ?
C20 C15 C16 C17 -1.8(5) . . . . ?
C21 P2 C15 C16 172.7(3) . . . . ?
C21 P2 C15 C20 -6.3(3) . . . . ?
C21 C22 C23 C24 -2.5(5) . . . . ?
C22 C21 C26 C25 1.2(5) . . . . ?
C22 C23 C24 C25 2.5(5) . . . . ?
C23 C24 C25 C26 -0.6(5) . . . . ?
C24 C25 C26 C21 -1.3(5) . . . . ?
C26 C21 C22 C23 0.7(5) . . . . ?
C27 C28 C29 Fe1 60.7(2) . . . . ?
C27 C28 C29 C30 2.4(4) . . . . ?
C27 C28 C29 C36 -163.8(3) . . . . ?
C28 C27 C31 Fe1 -59.7(2) . . . . ?
C28 C27 C31 C30 1.0(3) . . . . ?
C28 C27 C32 C33 -60.5(4) . . . . ?
C28 C27 C32 C34 -178.3(3) . . . . ?
C28 C27 C32 C35 58.1(5) . . . . ?
C28 C29 C30 Fe1 59.7(2) . . . . ?
C28 C29 C30 C31 -1.7(3) . . . . ?
C28 C29 C36 C37 -45.5(4) . . . . ?
C28 C29 C36 C38 -167.8(3) . . . . ?
C28 C29 C36 C39 73.7(4) . . . . ?
C29 C30 C31 Fe1 63.0(2) . . . . ?
C29 C30 C31 C27 0.4(4) . . . . ?
C30 C29 C36 C37 151.6(3) . . . . ?
C30 C29 C36 C38 29.2(5) . . . . ?
C30 C29 C36 C39 -89.2(4) . . . . ?
C31 C27 C28 Fe1 58.5(2) . . . . ?
C31 C27 C28 C29 -2.2(4) . . . . ?
C31 C27 C32 C33 101.0(4) . . . . ?
C31 C27 C32 C34 -16.7(5) . . . . ?
C31 C27 C32 C35 -140.4(3) . . . . ?
C32 C27 C28 Fe1 -136.8(3) . . . . ?
C32 C27 C28 C29 162.5(3) . . . . ?
C32 C27 C31 Fe1 136.0(3) . . . . ?
C32 C27 C31 C30 -163.3(3) . . . . ?
C36 C29 C30 Fe1 -135.0(3) . . . . ?
C36 C29 C30 C31 163.7(3) . . . . ?
C40 C41 C42 C43 177(2) . . . . ?
C40 C41 C46 C45 -178(2) . . . . ?
C41 C42 C43 C44 -2(3) . . . . ?
C42 C41 C46 C45 -1(4) . . . . ?
C42 C43 C44 C45 4(3) . . . . ?
C43 C44 C45 C46 -5(3) . . . . ?
C44 C45 C46 C41 3(3) . . . . ?
C46 C41 C42 C43 0(4) . . . . ?

loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-6 6 5 0.1022 -6.0014 5.9997 5.0028 0.3197 0.6530 0.7183
7 0 6 0.0867 6.9985 -0.0005 6.0027 -0.7732 -0.4266 0.3265
-7 0 -6 0.0867 -6.9985 0.0005 -6.0027 0.7732 0.4266 -0.3265
1 0 13 0.1132 0.9979 -0.0006 13.0019 -0.8837 0.2667 0.3590
-1 0 -13 0.1132 -0.9979 0.0006 -13.0019 0.8837 -0.2667 -0.3590
-7 1 12 0.1129 -7.0014 0.9996 12.0002 -0.3226 0.9146 0.2594
7 -1 -12 0.1129 7.0014 -0.9996 -12.0002 0.3226 -0.9146 -0.2594
-5 -6 -4 0.1524 -4.9977 -5.9994 -4.0058 0.2312 0.2987 -0.9630
3 -7 -4 0.1999 3.0018 -6.9996 -4.0042 -0.2662 -0.3761 -0.8892
-9 2 1 0.0873 -8.9997 2.0002 0.9989 0.5401 0.7882 0.0501
1 6 -7 0.1797 0.9997 6.0000 -6.9967 0.6928 -0.2592 0.5817
-1 -6 8 0.2029 -0.9999 -6.0001 7.9968 -0.7564 0.2862 -0.5560

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1SIP
_database_code_depnum_ccdc_archive 'CCDC 1049728'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C33 H32 Fe N P2, C2 H3 N, I'
_chemical_formula_sum            'C35 H35 Fe I N2 P2'
_chemical_formula_weight         728.34

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.7426(7)
_cell_length_b                   16.3594(11)
_cell_length_c                   20.3596(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.7010(10)
_cell_angle_gamma                90.00
_cell_volume                     3188.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.49

_exptl_crystal_description       COLUMN
_exptl_crystal_colour            RED
_exptl_crystal_size_min          0.05
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_max          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.517
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    1.569
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.676
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS 2007/2'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            19781
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.04
_diffrn_reflns_theta_max         27.57
_reflns_number_total             7350
_reflns_number_gt                6342
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer(Allen et al., 2004); PLATON (Spek, 2009)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0358P)²+1.5431P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7350
_refine_ls_number_parameters     372
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0771
_refine_ls_wR_factor_gt          0.0724
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.090
_refine_ls_shift/su_mean         0.003

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.751528(17) 0.846057(10) 0.189847(9) 0.02168(6) Uani 1 1 d . . .
Fe1 Fe 0.28279(4) 0.99725(2) 0.298579(17) 0.01397(8) Uani 1 1 d . . .
C1 C 0.4947(3) 1.13894(15) 0.25816(13) 0.0185(5) Uani 1 1 d . . .
H1A H 0.5508 1.1885 0.2724 0.022 Uiso 1 1 calc R . .
H1B H 0.5473 1.1038 0.2319 0.022 Uiso 1 1 calc R . .
C2 C 0.3532(3) 1.16252(14) 0.21620(13) 0.0175(5) Uani 1 1 d . . .
H2A H 0.3659 1.1834 0.1721 0.021 Uiso 1 1 calc R . .
H2B H 0.3094 1.2061 0.2390 0.021 Uiso 1 1 calc R . .
P1 P 0.45819(6) 1.08326(4) 0.33144(3) 0.01426(13) Uani 1 1 d . . .
C3 C 0.4246(3) 1.16271(15) 0.38955(12) 0.0164(5) Uani 1 1 d . . .
C4 C 0.3733(3) 1.13804(15) 0.44653(13) 0.0188(5) Uani 1 1 d . . .
H4 H 0.3590 1.0815 0.4537 0.023 Uiso 1 1 calc R . .
C5 C 0.3431(3) 1.19456(17) 0.49230(13) 0.0227(6) Uani 1 1 d . . .
H5 H 0.3115 1.1767 0.5313 0.027 Uiso 1 1 calc R . .
C6 C 0.3591(3) 1.27765(17) 0.48119(14) 0.0251(6) Uani 1 1 d . . .
H6 H 0.3367 1.3168 0.5120 0.030 Uiso 1 1 calc R . .
C7 C 0.4082(3) 1.30283(16) 0.42451(14) 0.0240(6) Uani 1 1 d . . .
H7 H 0.4196 1.3595 0.4168 0.029 Uiso 1 1 calc R . .
C8 C 0.4406(3) 1.24581(15) 0.37910(13) 0.0197(5) Uani 1 1 d . . .
H8 H 0.4741 1.2638 0.3406 0.024 Uiso 1 1 calc R . .
C9 C 0.6261(2) 1.04014(14) 0.37124(13) 0.0165(5) Uani 1 1 d . . .
C10 C 0.7028(3) 0.99320(16) 0.33289(14) 0.0210(5) Uani 1 1 d . . .
H10 H 0.6726 0.9904 0.2858 0.025 Uiso 1 1 calc R . .
C11 C 0.8206(3) 0.95129(16) 0.36219(14) 0.0228(6) Uani 1 1 d . . .
H11 H 0.8704 0.9194 0.3354 0.027 Uiso 1 1 calc R . .
C12 C 0.8672(3) 0.95543(16) 0.43084(14) 0.0234(6) Uani 1 1 d . . .
H12 H 0.9480 0.9259 0.4511 0.028 Uiso 1 1 calc R . .
C13 C 0.7954(3) 1.00267(16) 0.46961(14) 0.0208(5) Uani 1 1 d . . .
H13 H 0.8282 1.0066 0.5164 0.025 Uiso 1 1 calc R . .
C14 C 0.6750(3) 1.04445(15) 0.44008(13) 0.0192(5) Uani 1 1 d . . .
H14 H 0.6257 1.0762 0.4671 0.023 Uiso 1 1 calc R . .
P2 P 0.24007(7) 1.07054(4) 0.20527(3) 0.01513(13) Uani 1 1 d . . .
C15 C 0.0618(3) 1.10906(15) 0.18350(12) 0.0162(5) Uani 1 1 d . . .
C16 C 0.0296(3) 1.19207(15) 0.17462(13) 0.0203(5) Uani 1 1 d . . .
H16 H 0.1027 1.2309 0.1763 0.024 Uiso 1 1 calc R . .
C17 C -0.1081(3) 1.21828(16) 0.16335(13) 0.0227(6) Uani 1 1 d . . .
H17 H -0.1288 1.2750 0.1586 0.027 Uiso 1 1 calc R . .
C18 C -0.2161(3) 1.16161(16) 0.15902(14) 0.0229(6) Uani 1 1 d . . .
H18 H -0.3106 1.1794 0.1509 0.028 Uiso 1 1 calc R . .
C19 C -0.1849(3) 1.07877(16) 0.16666(13) 0.0216(5) Uani 1 1 d . . .
H19 H -0.2583 1.0399 0.1631 0.026 Uiso 1 1 calc R . .
C20 C -0.0473(3) 1.05267(15) 0.17939(13) 0.0193(5) Uani 1 1 d . . .
H20 H -0.0269 0.9961 0.1854 0.023 Uiso 1 1 calc R . .
C21 C 0.2737(3) 1.02634(15) 0.12732(13) 0.0181(5) Uani 1 1 d . . .
C22 C 0.1825(3) 1.03874(16) 0.06642(13) 0.0210(5) Uani 1 1 d . . .
H22 H 0.0994 1.0695 0.0652 0.025 Uiso 1 1 calc R . .
C23 C 0.2135(3) 1.00599(16) 0.00729(14) 0.0235(6) Uani 1 1 d . . .
H23 H 0.1519 1.0151 -0.0340 0.028 Uiso 1 1 calc R . .
C24 C 0.3335(3) 0.96054(16) 0.00909(13) 0.0240(6) Uani 1 1 d . . .
H24 H 0.3541 0.9383 -0.0311 0.029 Uiso 1 1 calc R . .
C25 C 0.4242(3) 0.94721(16) 0.06926(14) 0.0235(6) Uani 1 1 d . . .
H25 H 0.5065 0.9157 0.0703 0.028 Uiso 1 1 calc R . .
C26 C 0.3945(3) 0.98011(15) 0.12799(13) 0.0197(5) Uani 1 1 d . . .
H26 H 0.4569 0.9710 0.1690 0.024 Uiso 1 1 calc R . .
C27 C 0.4000(3) 0.89346(14) 0.28802(13) 0.0195(5) Uani 1 1 d . . .
H27 H 0.4867 0.8941 0.2731 0.023 Uiso 1 1 calc R . .
C28 C 0.2655(3) 0.88605(15) 0.24723(13) 0.0192(5) Uani 1 1 d . . .
H28 H 0.2472 0.8802 0.2000 0.023 Uiso 1 1 calc R . .
C29 C 0.1631(3) 0.88881(14) 0.28830(13) 0.0192(5) Uani 1 1 d . . .
H29 H 0.0647 0.8857 0.2738 0.023 Uiso 1 1 calc R . .
C30 C 0.2361(3) 0.89709(15) 0.35566(13) 0.0201(5) Uani 1 1 d . . .
H30 H 0.1941 0.9002 0.3941 0.024 Uiso 1 1 calc R . .
C31 C 0.3807(3) 0.89985(14) 0.35561(14) 0.0211(5) Uani 1 1 d . . .
H31 H 0.4526 0.9051 0.3939 0.025 Uiso 1 1 calc R . .
N1 N 0.1527(2) 1.06414(12) 0.33261(10) 0.0166(4) Uani 1 1 d . . .
C32 C 0.0742(3) 1.10589(15) 0.35126(13) 0.0191(5) Uani 1 1 d . . .
C33 C -0.0232(3) 1.16154(17) 0.37498(16) 0.0293(7) Uani 1 1 d . . .
H33A H 0.0258 1.1919 0.4138 0.044 Uiso 1 1 calc R . .
H33B H -0.0997 1.1301 0.3877 0.044 Uiso 1 1 calc R . .
H33C H -0.0611 1.2000 0.3393 0.044 Uiso 1 1 calc R . .
N2 N 0.4998(3) 0.74122(19) -0.05850(17) 0.0544(9) Uani 1 1 d . . .
C34 C 0.6101(3) 0.75240(19) -0.03176(16) 0.0329(7) Uani 1 1 d . . .
C35 C 0.7508(3) 0.76590(19) 0.00435(17) 0.0354(7) Uani 1 1 d . . .
H35A H 0.8156 0.7665 -0.0272 0.053 Uiso 1 1 calc R . .
H35B H 0.7768 0.7219 0.0369 0.053 Uiso 1 1 calc R . .
H35C H 0.7552 0.8185 0.0277 0.053 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.900(2) . ?
Fe1 C27 2.079(2) . ?
Fe1 C28 2.089(2) . ?
Fe1 C31 2.094(2) . ?
Fe1 C30 2.107(2) . ?
Fe1 C29 2.112(2) . ?
Fe1 P1 2.2188(7) . ?
Fe1 P2 2.2194(7) . ?
C1 C2 1.530(4) . ?
C1 P1 1.838(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 P2 1.854(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
P1 C9 1.827(3) . ?
P1 C3 1.828(2) . ?
C3 C8 1.389(3) . ?
C3 C4 1.405(3) . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.392(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.396(4) . ?
C9 C10 1.405(3) . ?
C10 C11 1.375(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.384(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
P2 C15 1.824(3) . ?
P2 C21 1.828(3) . ?
C15 C20 1.398(3) . ?
C15 C16 1.398(3) . ?
C16 C17 1.386(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.385(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.397(4) . ?
C21 C22 1.399(4) . ?
C22 C23 1.401(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.388(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.420(4) . ?
C27 C31 1.427(4) . ?
C27 H27 0.9500 . ?
C28 C29 1.417(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.429(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.410(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
N1 C32 1.141(3) . ?
C32 C33 1.461(4) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
N2 C34 1.126(4) . ?
C34 C35 1.447(5) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 C27 157.55(9) . . ?
N1 Fe1 C28 133.37(10) . . ?
C27 Fe1 C28 39.83(10) . . ?
N1 Fe1 C31 120.13(10) . . ?
C27 Fe1 C31 39.98(10) . . ?
C28 Fe1 C31 66.48(10) . . ?
N1 Fe1 C30 91.13(9) . . ?
C27 Fe1 C30 66.48(10) . . ?
C28 Fe1 C30 66.00(10) . . ?
C31 Fe1 C30 39.21(10) . . ?
N1 Fe1 C29 97.25(9) . . ?
C27 Fe1 C29 66.89(10) . . ?
C28 Fe1 C29 39.41(9) . . ?
C31 Fe1 C29 66.55(10) . . ?
C30 Fe1 C29 39.61(10) . . ?
N1 Fe1 P1 93.06(6) . . ?
C27 Fe1 P1 98.17(7) . . ?
C28 Fe1 P1 133.55(7) . . ?
C31 Fe1 P1 93.98(8) . . ?
C30 Fe1 P1 124.05(8) . . ?
C29 Fe1 P1 160.52(8) . . ?
N1 Fe1 P2 88.23(6) . . ?
C27 Fe1 P2 111.84(8) . . ?
C28 Fe1 P2 93.28(7) . . ?
C31 Fe1 P2 151.56(8) . . ?
C30 Fe1 P2 150.10(8) . . ?
C29 Fe1 P2 110.89(8) . . ?
P1 Fe1 P2 85.82(3) . . ?
C2 C1 P1 106.74(16) . . ?
C2 C1 H1A 110.4 . . ?
P1 C1 H1A 110.4 . . ?
C2 C1 H1B 110.4 . . ?
P1 C1 H1B 110.4 . . ?
H1A C1 H1B 108.6 . . ?
C1 C2 P2 108.44(16) . . ?
C1 C2 H2A 110.0 . . ?
P2 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
P2 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C9 P1 C3 103.94(11) . . ?
C9 P1 C1 105.01(11) . . ?
C3 P1 C1 104.95(12) . . ?
C9 P1 Fe1 117.70(8) . . ?
C3 P1 Fe1 115.19(8) . . ?
C1 P1 Fe1 108.89(9) . . ?
C8 C3 C4 118.4(2) . . ?
C8 C3 P1 123.91(19) . . ?
C4 C3 P1 117.66(18) . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C4 C5 C6 120.0(2) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 119.4(2) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
C8 C7 C6 120.6(2) . . ?
C8 C7 H7 119.7 . . ?
C6 C7 H7 119.7 . . ?
C3 C8 C7 120.6(2) . . ?
C3 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C14 C9 C10 117.9(2) . . ?
C14 C9 P1 122.45(18) . . ?
C10 C9 P1 119.3(2) . . ?
C11 C10 C9 121.3(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 120.2(2) . . ?
C10 C11 H11 119.9 . . ?
C12 C11 H11 119.9 . . ?
C13 C12 C11 119.7(2) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.1(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 120.8(2) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C15 P2 C21 103.99(12) . . ?
C15 P2 C2 105.50(11) . . ?
C21 P2 C2 103.10(11) . . ?
C15 P2 Fe1 114.43(8) . . ?
C21 P2 Fe1 119.60(9) . . ?
C2 P2 Fe1 108.83(8) . . ?
C20 C15 C16 118.9(2) . . ?
C20 C15 P2 117.75(19) . . ?
C16 C15 P2 123.21(19) . . ?
C17 C16 C15 120.6(2) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C16 C17 C18 120.1(2) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C19 C18 C17 119.6(2) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C20 C19 C18 120.4(2) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C19 C20 C15 120.4(2) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C26 C21 C22 118.8(2) . . ?
C26 C21 P2 119.5(2) . . ?
C22 C21 P2 121.69(19) . . ?
C21 C22 C23 120.2(2) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.0(3) . . ?
C24 C23 H23 120.0 . . ?
C22 C23 H23 120.0 . . ?
C23 C24 C25 120.4(2) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.8(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C21 120.7(3) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C28 C27 C31 107.3(2) . . ?
C28 C27 Fe1 70.47(14) . . ?
C31 C27 Fe1 70.56(14) . . ?
C28 C27 H27 126.3 . . ?
C31 C27 H27 126.3 . . ?
Fe1 C27 H27 124.3 . . ?
C29 C28 C27 109.1(2) . . ?
C29 C28 Fe1 71.16(14) . . ?
C27 C28 Fe1 69.71(14) . . ?
C29 C28 H28 125.5 . . ?
C27 C28 H28 125.5 . . ?
Fe1 C28 H28 125.2 . . ?
C28 C29 C30 106.8(2) . . ?
C28 C29 Fe1 69.43(14) . . ?
C30 C29 Fe1 70.00(14) . . ?
C28 C29 H29 126.6 . . ?
C30 C29 H29 126.6 . . ?
Fe1 C29 H29 125.6 . . ?
C31 C30 C29 108.8(2) . . ?
C31 C30 Fe1 69.91(14) . . ?
C29 C30 Fe1 70.39(14) . . ?
C31 C30 H30 125.6 . . ?
C29 C30 H30 125.6 . . ?
Fe1 C30 H30 125.7 . . ?
C30 C31 C27 108.0(2) . . ?
C30 C31 Fe1 70.89(15) . . ?
C27 C31 Fe1 69.46(14) . . ?
C30 C31 H31 126.0 . . ?
C27 C31 H31 126.0 . . ?
Fe1 C31 H31 125.2 . . ?
C32 N1 Fe1 177.8(2) . . ?
N1 C32 C33 178.2(3) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N2 C34 C35 178.4(4) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?

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 C1 C2 P2 -48.98(19) . . . . ?
C2 C1 P1 C9 169.67(16) . . . . ?
C2 C1 P1 C3 -81.08(18) . . . . ?
C2 C1 P1 Fe1 42.76(18) . . . . ?
N1 Fe1 P1 C9 136.27(11) . . . . ?
C27 Fe1 P1 C9 -24.25(12) . . . . ?
C28 Fe1 P1 C9 -45.18(14) . . . . ?
C31 Fe1 P1 C9 15.76(12) . . . . ?
C30 Fe1 P1 C9 42.82(13) . . . . ?
C29 Fe1 P1 C9 14.2(2) . . . . ?
P2 Fe1 P1 C9 -135.73(9) . . . . ?
N1 Fe1 P1 C3 13.07(11) . . . . ?
C27 Fe1 P1 C3 -147.44(12) . . . . ?
C28 Fe1 P1 C3 -168.38(13) . . . . ?
C31 Fe1 P1 C3 -107.44(12) . . . . ?
C30 Fe1 P1 C3 -80.38(13) . . . . ?
C29 Fe1 P1 C3 -109.0(2) . . . . ?
P2 Fe1 P1 C3 101.07(9) . . . . ?
N1 Fe1 P1 C1 -104.47(11) . . . . ?
C27 Fe1 P1 C1 95.02(11) . . . . ?
C28 Fe1 P1 C1 74.09(13) . . . . ?
C31 Fe1 P1 C1 135.02(11) . . . . ?
C30 Fe1 P1 C1 162.09(12) . . . . ?
C29 Fe1 P1 C1 133.5(2) . . . . ?
P2 Fe1 P1 C1 -16.47(9) . . . . ?
C9 P1 C3 C8 104.0(2) . . . . ?
C1 P1 C3 C8 -6.1(3) . . . . ?
Fe1 P1 C3 C8 -125.8(2) . . . . ?
C9 P1 C3 C4 -79.1(2) . . . . ?
C1 P1 C3 C4 170.9(2) . . . . ?
Fe1 P1 C3 C4 51.1(2) . . . . ?
C8 C3 C4 C5 -1.9(4) . . . . ?
P1 C3 C4 C5 -179.0(2) . . . . ?
C3 C4 C5 C6 2.1(4) . . . . ?
C4 C5 C6 C7 -1.3(4) . . . . ?
C5 C6 C7 C8 0.2(4) . . . . ?
C4 C3 C8 C7 0.8(4) . . . . ?
P1 C3 C8 C7 177.7(2) . . . . ?
C6 C7 C8 C3 0.0(4) . . . . ?
C3 P1 C9 C14 24.3(2) . . . . ?
C1 P1 C9 C14 134.3(2) . . . . ?
Fe1 P1 C9 C14 -104.4(2) . . . . ?
C3 P1 C9 C10 -162.7(2) . . . . ?
C1 P1 C9 C10 -52.7(2) . . . . ?
Fe1 P1 C9 C10 68.5(2) . . . . ?
C14 C9 C10 C11 1.4(4) . . . . ?
P1 C9 C10 C11 -171.9(2) . . . . ?
C9 C10 C11 C12 -0.7(4) . . . . ?
C10 C11 C12 C13 -0.7(4) . . . . ?
C11 C12 C13 C14 1.4(4) . . . . ?
C12 C13 C14 C9 -0.7(4) . . . . ?
C10 C9 C14 C13 -0.7(4) . . . . ?
P1 C9 C14 C13 172.36(19) . . . . ?
C1 C2 P2 C15 159.64(16) . . . . ?
C1 C2 P2 C21 -91.56(18) . . . . ?
C1 C2 P2 Fe1 36.41(18) . . . . ?
N1 Fe1 P2 C15 -32.50(11) . . . . ?
C27 Fe1 P2 C15 137.16(12) . . . . ?
C28 Fe1 P2 C15 100.84(11) . . . . ?
C31 Fe1 P2 C15 143.66(18) . . . . ?
C30 Fe1 P2 C15 56.70(17) . . . . ?
C29 Fe1 P2 C15 64.59(12) . . . . ?
P1 Fe1 P2 C15 -125.70(9) . . . . ?
N1 Fe1 P2 C21 -156.80(11) . . . . ?
C27 Fe1 P2 C21 12.86(12) . . . . ?
C28 Fe1 P2 C21 -23.46(12) . . . . ?
C31 Fe1 P2 C21 19.36(19) . . . . ?
C30 Fe1 P2 C21 -67.60(17) . . . . ?
C29 Fe1 P2 C21 -59.71(12) . . . . ?
P1 Fe1 P2 C21 110.00(10) . . . . ?
N1 Fe1 P2 C2 85.21(11) . . . . ?
C27 Fe1 P2 C2 -105.13(12) . . . . ?
C28 Fe1 P2 C2 -141.45(11) . . . . ?
C31 Fe1 P2 C2 -98.63(18) . . . . ?
C30 Fe1 P2 C2 174.41(16) . . . . ?
C29 Fe1 P2 C2 -177.70(11) . . . . ?
P1 Fe1 P2 C2 -7.99(9) . . . . ?
C21 P2 C15 C20 78.7(2) . . . . ?
C2 P2 C15 C20 -173.19(19) . . . . ?
Fe1 P2 C15 C20 -53.6(2) . . . . ?
C21 P2 C15 C16 -105.1(2) . . . . ?
C2 P2 C15 C16 3.0(2) . . . . ?
Fe1 P2 C15 C16 122.65(19) . . . . ?
C20 C15 C16 C17 1.4(4) . . . . ?
P2 C15 C16 C17 -174.8(2) . . . . ?
C15 C16 C17 C18 -1.7(4) . . . . ?
C16 C17 C18 C19 0.6(4) . . . . ?
C17 C18 C19 C20 0.9(4) . . . . ?
C18 C19 C20 C15 -1.2(4) . . . . ?
C16 C15 C20 C19 0.1(4) . . . . ?
P2 C15 C20 C19 176.5(2) . . . . ?
C15 P2 C21 C26 -170.57(19) . . . . ?
C2 P2 C21 C26 79.5(2) . . . . ?
Fe1 P2 C21 C26 -41.4(2) . . . . ?
C15 P2 C21 C22 10.5(2) . . . . ?
C2 P2 C21 C22 -99.4(2) . . . . ?
Fe1 P2 C21 C22 139.73(18) . . . . ?
C26 C21 C22 C23 -0.8(4) . . . . ?
P2 C21 C22 C23 178.12(19) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C26 -0.3(4) . . . . ?
C24 C25 C26 C21 0.2(4) . . . . ?
C22 C21 C26 C25 0.3(4) . . . . ?
P2 C21 C26 C25 -178.62(19) . . . . ?
N1 Fe1 C27 C28 84.6(3) . . . . ?
C31 Fe1 C27 C28 117.4(2) . . . . ?
C30 Fe1 C27 C28 80.17(16) . . . . ?
C29 Fe1 C27 C28 36.88(15) . . . . ?
P1 Fe1 C27 C28 -156.15(13) . . . . ?
P2 Fe1 C27 C28 -67.40(15) . . . . ?
N1 Fe1 C27 C31 -32.8(3) . . . . ?
C28 Fe1 C27 C31 -117.4(2) . . . . ?
C30 Fe1 C27 C31 -37.24(15) . . . . ?
C29 Fe1 C27 C31 -80.53(16) . . . . ?
P1 Fe1 C27 C31 86.44(14) . . . . ?
P2 Fe1 C27 C31 175.18(13) . . . . ?
C31 C27 C28 C29 0.8(3) . . . . ?
Fe1 C27 C28 C29 -60.52(17) . . . . ?
C31 C27 C28 Fe1 61.28(16) . . . . ?
N1 Fe1 C28 C29 -28.9(2) . . . . ?
C27 Fe1 C28 C29 119.6(2) . . . . ?
C31 Fe1 C28 C29 81.15(17) . . . . ?
C30 Fe1 C28 C29 38.14(16) . . . . ?
P1 Fe1 C28 C29 153.13(13) . . . . ?
P2 Fe1 C28 C29 -119.52(15) . . . . ?
N1 Fe1 C28 C27 -148.47(15) . . . . ?
C31 Fe1 C28 C27 -38.47(15) . . . . ?
C30 Fe1 C28 C27 -81.47(16) . . . . ?
C29 Fe1 C28 C27 -119.6(2) . . . . ?
P1 Fe1 C28 C27 33.52(18) . . . . ?
P2 Fe1 C28 C27 120.86(14) . . . . ?
C27 C28 C29 C30 -0.7(3) . . . . ?
Fe1 C28 C29 C30 -60.32(17) . . . . ?
C27 C28 C29 Fe1 59.63(17) . . . . ?
N1 Fe1 C29 C28 159.29(16) . . . . ?
C27 Fe1 C29 C28 -37.26(16) . . . . ?
C31 Fe1 C29 C28 -80.95(17) . . . . ?
C30 Fe1 C29 C28 -117.8(2) . . . . ?
P1 Fe1 C29 C28 -79.3(3) . . . . ?
P2 Fe1 C29 C28 68.41(16) . . . . ?
N1 Fe1 C29 C30 -82.96(15) . . . . ?
C27 Fe1 C29 C30 80.50(16) . . . . ?
C28 Fe1 C29 C30 117.8(2) . . . . ?
C31 Fe1 C29 C30 36.80(15) . . . . ?
P1 Fe1 C29 C30 38.5(3) . . . . ?
P2 Fe1 C29 C30 -173.84(12) . . . . ?
C28 C29 C30 C31 0.4(3) . . . . ?
Fe1 C29 C30 C31 -59.59(17) . . . . ?
C28 C29 C30 Fe1 59.95(17) . . . . ?
N1 Fe1 C30 C31 -140.36(16) . . . . ?
C27 Fe1 C30 C31 37.96(15) . . . . ?
C28 Fe1 C30 C31 81.65(16) . . . . ?
C29 Fe1 C30 C31 119.6(2) . . . . ?
P1 Fe1 C30 C31 -45.89(17) . . . . ?
P2 Fe1 C30 C31 131.21(16) . . . . ?
N1 Fe1 C30 C29 100.03(15) . . . . ?
C27 Fe1 C30 C29 -81.65(16) . . . . ?
C28 Fe1 C30 C29 -37.95(15) . . . . ?
C31 Fe1 C30 C29 -119.6(2) . . . . ?
P1 Fe1 C30 C29 -165.50(12) . . . . ?
P2 Fe1 C30 C29 11.6(2) . . . . ?
C29 C30 C31 C27 0.1(3) . . . . ?
Fe1 C30 C31 C27 -59.79(17) . . . . ?
C29 C30 C31 Fe1 59.89(17) . . . . ?
C28 C27 C31 C30 -0.5(3) . . . . ?
Fe1 C27 C31 C30 60.69(17) . . . . ?
C28 C27 C31 Fe1 -61.21(17) . . . . ?
N1 Fe1 C31 C30 47.52(18) . . . . ?
C27 Fe1 C31 C30 -118.6(2) . . . . ?
C28 Fe1 C31 C30 -80.31(16) . . . . ?
C29 Fe1 C31 C30 -37.17(15) . . . . ?
P1 Fe1 C31 C30 143.39(14) . . . . ?
P2 Fe1 C31 C30 -128.05(16) . . . . ?
N1 Fe1 C31 C27 166.15(14) . . . . ?
C28 Fe1 C31 C27 38.32(15) . . . . ?
C30 Fe1 C31 C27 118.6(2) . . . . ?
C29 Fe1 C31 C27 81.46(16) . . . . ?
P1 Fe1 C31 C27 -97.98(14) . . . . ?
P2 Fe1 C31 C27 -9.4(3) . . . . ?
C27 Fe1 N1 C32 -161(6) . . . . ?
C28 Fe1 N1 C32 -100(6) . . . . ?
C31 Fe1 N1 C32 175(100) . . . . ?
C30 Fe1 N1 C32 -157(6) . . . . ?
C29 Fe1 N1 C32 -118(6) . . . . ?
P1 Fe1 N1 C32 79(6) . . . . ?
P2 Fe1 N1 C32 -7(6) . . . . ?
Fe1 N1 C32 C33 -56(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.835
_refine_diff_density_min         -0.390
_refine_diff_density_rms         0.092
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2SIP
_database_code_depnum_ccdc_archive 'CCDC 1049729'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H42 Fe N P2, I'
_chemical_formula_sum            'C38 H42 Fe I N P2'
_chemical_formula_weight         757.42

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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   10.5222(11)
_cell_length_b                   29.425(3)
_cell_length_c                   11.9465(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.942(5)
_cell_angle_gamma                90.00
_cell_volume                     3380.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    13579
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      27.30

_exptl_crystal_description       PLATE
_exptl_crystal_colour            RED
_exptl_crystal_size_min          0.06
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_max          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.488
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1544
_exptl_absorpt_coefficient_mu    1.482
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.318
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS 2007/2'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25737
_diffrn_reflns_av_R_equivalents  0.0659
_diffrn_reflns_av_sigmaI/netI    0.0607
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.99
_diffrn_reflns_theta_max         27.35
_reflns_number_total             7498
_reflns_number_gt                6269
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer(Allen et al., 2004); PLATON (Spek, 2009)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0763P)²+5.2486P] 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         7498
_refine_ls_number_parameters     394
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0671
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1445
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.083
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.28107(3) 0.403791(9) 0.84334(3) 0.02735(11) Uani 1 1 d . . .
Fe1 Fe 0.09678(6) 0.613062(16) 0.80759(5) 0.01725(14) Uani 1 1 d . . .
P1 P 0.26167(11) 0.63526(3) 0.75073(9) 0.0180(2) Uani 1 1 d . . .
P2 P 0.19247(11) 0.65969(3) 0.96609(9) 0.0181(2) Uani 1 1 d . . .
N1 N 0.2192(4) 0.56841(10) 0.9093(3) 0.0194(7) Uani 1 1 d . . .
C1 C 0.4110(4) 0.65269(13) 0.8909(4) 0.0219(8) Uani 1 1 d . . .
H1A H 0.4624 0.6253 0.9339 0.026 Uiso 1 1 calc R . .
H1B H 0.4749 0.6715 0.8682 0.026 Uiso 1 1 calc R . .
C2 C 0.3648(5) 0.67958(12) 0.9765(4) 0.0223(8) Uani 1 1 d . . .
H2A H 0.3590 0.7122 0.9548 0.027 Uiso 1 1 calc R . .
H2B H 0.4346 0.6761 1.0617 0.027 Uiso 1 1 calc R . .
C3 C 0.3489(5) 0.59322(12) 0.6923(4) 0.0208(8) Uani 1 1 d . . .
C4 C 0.3113(5) 0.54745(12) 0.6830(4) 0.0218(8) Uani 1 1 d . . .
H4 H 0.2334 0.5381 0.6982 0.026 Uiso 1 1 calc R . .
C5 C 0.3894(5) 0.51549(13) 0.6510(4) 0.0265(9) Uani 1 1 d . . .
H5 H 0.3633 0.4844 0.6434 0.032 Uiso 1 1 calc R . .
C6 C 0.5030(5) 0.52869(13) 0.6305(4) 0.0259(9) Uani 1 1 d . . .
H6 H 0.5562 0.5065 0.6108 0.031 Uiso 1 1 calc R . .
C7 C 0.5413(5) 0.57409(14) 0.6383(4) 0.0242(9) Uani 1 1 d . . .
H7 H 0.6193 0.5832 0.6228 0.029 Uiso 1 1 calc R . .
C8 C 0.4628(5) 0.60609(13) 0.6694(4) 0.0217(8) Uani 1 1 d . . .
H8 H 0.4880 0.6373 0.6749 0.026 Uiso 1 1 calc R . .
C9 C 0.2339(5) 0.68196(13) 0.6427(4) 0.0231(9) Uani 1 1 d . . .
C10 C 0.1830(5) 0.67268(14) 0.5183(4) 0.0273(9) Uani 1 1 d . . .
H10 H 0.1710 0.6420 0.4911 0.033 Uiso 1 1 calc R . .
C11 C 0.1492(6) 0.70773(17) 0.4324(5) 0.0374(12) Uani 1 1 d . . .
H11 H 0.1116 0.7010 0.3473 0.045 Uiso 1 1 calc R . .
C12 C 0.1709(6) 0.75241(17) 0.4723(5) 0.0407(13) Uani 1 1 d . . .
H12 H 0.1487 0.7764 0.4142 0.049 Uiso 1 1 calc R . .
C13 C 0.2241(6) 0.76238(15) 0.5950(5) 0.0379(12) Uani 1 1 d . . .
H13 H 0.2391 0.7931 0.6215 0.045 Uiso 1 1 calc R . .
C14 C 0.2563(5) 0.72726(14) 0.6810(4) 0.0294(10) Uani 1 1 d . . .
H14 H 0.2936 0.7342 0.7659 0.035 Uiso 1 1 calc R . .
C15 C 0.2268(4) 0.63273(12) 1.1136(4) 0.0193(8) Uani 1 1 d . . .
C16 C 0.1154(5) 0.62435(12) 1.1460(4) 0.0231(9) Uani 1 1 d . . .
H16 H 0.0247 0.6343 1.0937 0.028 Uiso 1 1 calc R . .
C17 C 0.1361(5) 0.60158(13) 1.2544(4) 0.0236(9) Uani 1 1 d . . .
H17 H 0.0600 0.5963 1.2762 0.028 Uiso 1 1 calc R . .
C18 C 0.2687(5) 0.58666(13) 1.3304(4) 0.0249(9) Uani 1 1 d . . .
H18 H 0.2836 0.5714 1.4047 0.030 Uiso 1 1 calc R . .
C19 C 0.3783(5) 0.59407(12) 1.2977(4) 0.0250(9) Uani 1 1 d . . .
H19 H 0.4686 0.5836 1.3496 0.030 Uiso 1 1 calc R . .
C20 C 0.3582(5) 0.61669(12) 1.1894(4) 0.0205(8) Uani 1 1 d . . .
H20 H 0.4343 0.6212 1.1672 0.025 Uiso 1 1 calc R . .
C21 C 0.1130(4) 0.71421(12) 0.9742(4) 0.0201(8) Uani 1 1 d . . .
C22 C 0.0666(5) 0.74090(13) 0.8683(4) 0.0251(9) Uani 1 1 d . . .
H22 H 0.0755 0.7300 0.7970 0.030 Uiso 1 1 calc R . .
C23 C 0.0075(5) 0.78334(14) 0.8670(4) 0.0282(10) Uani 1 1 d . . .
H23 H -0.0231 0.8014 0.7950 0.034 Uiso 1 1 calc R . .
C24 C -0.0068(5) 0.79915(13) 0.9699(4) 0.0264(9) Uani 1 1 d . . .
H24 H -0.0481 0.8280 0.9685 0.032 Uiso 1 1 calc R . .
C25 C 0.0392(5) 0.77297(13) 1.0754(4) 0.0252(9) Uani 1 1 d . . .
H25 H 0.0289 0.7838 1.1462 0.030 Uiso 1 1 calc R . .
C26 C 0.1006(5) 0.73075(12) 1.0779(4) 0.0228(9) Uani 1 1 d . . .
H26 H 0.1340 0.7133 1.1510 0.027 Uiso 1 1 calc R . .
C27 C -0.0810(4) 0.58132(13) 0.8090(4) 0.0221(8) Uani 1 1 d . . .
C28 C -0.0469(5) 0.56099(13) 0.7159(4) 0.0248(9) Uani 1 1 d . . .
C29 C -0.0523(5) 0.59517(13) 0.6316(4) 0.0230(9) Uani 1 1 d . . .
C30 C -0.0899(4) 0.63725(13) 0.6703(4) 0.0223(8) Uani 1 1 d . . .
C31 C -0.1122(4) 0.62791(13) 0.7776(4) 0.0216(8) Uani 1 1 d . . .
C32 C -0.0974(5) 0.55553(14) 0.9101(4) 0.0299(10) Uani 1 1 d . . .
H32A H -0.0055 0.5483 0.9736 0.045 Uiso 1 1 calc R . .
H32B H -0.1484 0.5273 0.8775 0.045 Uiso 1 1 calc R . .
H32C H -0.1492 0.5741 0.9456 0.045 Uiso 1 1 calc R . .
C33 C -0.0218(5) 0.51139(14) 0.7056(5) 0.0324(11) Uani 1 1 d . . .
H33A H 0.0234 0.5071 0.6491 0.049 Uiso 1 1 calc R . .
H33B H -0.1108 0.4951 0.6746 0.049 Uiso 1 1 calc R . .
H33C H 0.0383 0.4995 0.7865 0.049 Uiso 1 1 calc R . .
C34 C -0.0453(5) 0.58717(16) 0.5094(4) 0.0307(10) Uani 1 1 d . . .
H34A H -0.0460 0.6164 0.4700 0.046 Uiso 1 1 calc R . .
H34B H -0.1259 0.5691 0.4570 0.046 Uiso 1 1 calc R . .
H34C H 0.0403 0.5707 0.5218 0.046 Uiso 1 1 calc R . .
C35 C -0.1264(5) 0.68033(14) 0.5958(4) 0.0288(10) Uani 1 1 d . . .
H35A H -0.1439 0.7047 0.6437 0.043 Uiso 1 1 calc R . .
H35B H -0.2100 0.6753 0.5206 0.043 Uiso 1 1 calc R . .
H35C H -0.0490 0.6890 0.5745 0.043 Uiso 1 1 calc R . .
C36 C -0.1787(5) 0.65945(14) 0.8372(4) 0.0271(9) Uani 1 1 d . . .
H36A H -0.1444 0.6524 0.9247 0.041 Uiso 1 1 calc R . .
H36B H -0.2799 0.6556 0.7989 0.041 Uiso 1 1 calc R . .
H36C H -0.1552 0.6909 0.8269 0.041 Uiso 1 1 calc R . .
C37 C 0.2904(4) 0.54245(12) 0.9760(4) 0.0198(8) Uani 1 1 d . . .
C38 C 0.3833(5) 0.51094(13) 1.0668(4) 0.0253(9) Uani 1 1 d . . .
H38A H 0.3568 0.5089 1.1363 0.038 Uiso 1 1 calc R . .
H38B H 0.4792 0.5219 1.0953 0.038 Uiso 1 1 calc R . .
H38C H 0.3763 0.4808 1.0297 0.038 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 1.896(3) . ?
Fe1 C27 2.097(4) . ?
Fe1 C30 2.107(4) . ?
Fe1 C29 2.117(4) . ?
Fe1 C28 2.119(4) . ?
Fe1 C31 2.125(4) . ?
Fe1 P1 2.2034(13) . ?
Fe1 P2 2.2214(11) . ?
P1 C9 1.826(4) . ?
P1 C3 1.839(4) . ?
P1 C1 1.843(4) . ?
P2 C21 1.830(4) . ?
P2 C15 1.830(4) . ?
P2 C2 1.861(5) . ?
N1 C37 1.137(5) . ?
C1 C2 1.520(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.386(6) . ?
C3 C4 1.395(5) . ?
C4 C5 1.400(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.370(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.388(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.387(6) . ?
C9 C14 1.398(6) . ?
C10 C11 1.395(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.385(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.372(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.398(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.391(6) . ?
C15 C16 1.398(6) . ?
C16 C17 1.394(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.376(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.393(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.385(6) . ?
C21 C22 1.398(6) . ?
C22 C23 1.393(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.379(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.386(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.395(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C31 1.424(5) . ?
C27 C28 1.431(6) . ?
C27 C32 1.495(6) . ?
C28 C29 1.408(6) . ?
C28 C33 1.497(5) . ?
C29 C30 1.432(6) . ?
C29 C34 1.510(6) . ?
C30 C31 1.420(6) . ?
C30 C35 1.506(5) . ?
C31 C36 1.505(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.460(5) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 C27 93.58(15) . . ?
N1 Fe1 C30 155.46(15) . . ?
C27 Fe1 C30 66.68(16) . . ?
N1 Fe1 C29 120.09(14) . . ?
C27 Fe1 C29 65.99(17) . . ?
C30 Fe1 C29 39.63(15) . . ?
N1 Fe1 C28 89.26(15) . . ?
C27 Fe1 C28 39.67(17) . . ?
C30 Fe1 C28 66.28(16) . . ?
C29 Fe1 C28 38.82(16) . . ?
N1 Fe1 C31 129.67(16) . . ?
C27 Fe1 C31 39.43(15) . . ?
C30 Fe1 C31 39.22(16) . . ?
C29 Fe1 C31 65.44(17) . . ?
C28 Fe1 C31 65.73(16) . . ?
N1 Fe1 P1 89.30(11) . . ?
C27 Fe1 P1 162.01(12) . . ?
C30 Fe1 P1 105.17(13) . . ?
C29 Fe1 P1 97.28(13) . . ?
C28 Fe1 P1 122.76(13) . . ?
C31 Fe1 P1 141.03(11) . . ?
N1 Fe1 P2 85.79(10) . . ?
C27 Fe1 P2 111.43(12) . . ?
C30 Fe1 P2 114.31(11) . . ?
C29 Fe1 P2 153.77(11) . . ?
C28 Fe1 P2 150.32(13) . . ?
C31 Fe1 P2 95.55(11) . . ?
P1 Fe1 P2 86.47(4) . . ?
C9 P1 C3 101.51(19) . . ?
C9 P1 C1 105.40(19) . . ?
C3 P1 C1 99.16(19) . . ?
C9 P1 Fe1 121.38(15) . . ?
C3 P1 Fe1 119.63(14) . . ?
C1 P1 Fe1 106.85(15) . . ?
C21 P2 C15 104.17(18) . . ?
C21 P2 C2 100.07(18) . . ?
C15 P2 C2 105.41(19) . . ?
C21 P2 Fe1 121.87(13) . . ?
C15 P2 Fe1 113.41(12) . . ?
C2 P2 Fe1 110.07(13) . . ?
C37 N1 Fe1 175.8(3) . . ?
C2 C1 P1 111.6(3) . . ?
C2 C1 H1A 109.3 . . ?
P1 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
P1 C1 H1B 109.3 . . ?
H1A C1 H1B 108.0 . . ?
C1 C2 P2 111.1(3) . . ?
C1 C2 H2A 109.4 . . ?
P2 C2 H2A 109.4 . . ?
C1 C2 H2B 109.4 . . ?
P2 C2 H2B 109.4 . . ?
H2A C2 H2B 108.0 . . ?
C8 C3 C4 119.2(4) . . ?
C8 C3 P1 119.7(3) . . ?
C4 C3 P1 120.7(3) . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C6 C5 C4 120.6(4) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 120.8(4) . . ?
C5 C6 H6 119.6 . . ?
C7 C6 H6 119.6 . . ?
C6 C7 C8 118.6(4) . . ?
C6 C7 H7 120.7 . . ?
C8 C7 H7 120.7 . . ?
C3 C8 C7 121.3(4) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C14 118.6(4) . . ?
C10 C9 P1 119.4(3) . . ?
C14 C9 P1 121.9(3) . . ?
C9 C10 C11 121.0(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C12 C11 C10 119.4(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 119.9(4) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.4(4) . . ?
C9 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C20 C15 C16 118.9(4) . . ?
C20 C15 P2 122.0(3) . . ?
C16 C15 P2 118.9(3) . . ?
C17 C16 C15 120.7(4) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 119.7(4) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
C19 C18 C17 119.9(4) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.6(4) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.2(4) . . ?
C15 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C26 C21 C22 119.1(4) . . ?
C26 C21 P2 124.5(3) . . ?
C22 C21 P2 116.3(3) . . ?
C23 C22 C21 120.3(4) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C24 C23 C22 120.1(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 120.0(4) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C26 120.1(4) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.3(4) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C31 C27 C28 107.5(4) . . ?
C31 C27 C32 127.7(4) . . ?
C28 C27 C32 124.3(4) . . ?
C31 C27 Fe1 71.3(2) . . ?
C28 C27 Fe1 71.0(2) . . ?
C32 C27 Fe1 129.0(3) . . ?
C29 C28 C27 107.9(3) . . ?
C29 C28 C33 126.5(4) . . ?
C27 C28 C33 125.4(4) . . ?
C29 C28 Fe1 70.5(2) . . ?
C27 C28 Fe1 69.3(2) . . ?
C33 C28 Fe1 129.4(3) . . ?
C28 C29 C30 108.9(4) . . ?
C28 C29 C34 125.2(4) . . ?
C30 C29 C34 125.1(4) . . ?
C28 C29 Fe1 70.7(2) . . ?
C30 C29 Fe1 69.8(2) . . ?
C34 C29 Fe1 133.8(3) . . ?
C31 C30 C29 107.0(4) . . ?
C31 C30 C35 126.9(4) . . ?
C29 C30 C35 125.1(4) . . ?
C31 C30 Fe1 71.1(2) . . ?
C29 C30 Fe1 70.5(2) . . ?
C35 C30 Fe1 132.7(3) . . ?
C30 C31 C27 108.6(4) . . ?
C30 C31 C36 125.9(4) . . ?
C27 C31 C36 124.8(4) . . ?
C30 C31 Fe1 69.7(2) . . ?
C27 C31 Fe1 69.2(2) . . ?
C36 C31 Fe1 134.1(3) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N1 C37 C38 176.9(4) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Fe1 P1 C9 -179.66(19) . . . . ?
C27 Fe1 P1 C9 80.9(4) . . . . ?
C30 Fe1 P1 C9 20.4(2) . . . . ?
C29 Fe1 P1 C9 60.1(2) . . . . ?
C28 Fe1 P1 C9 91.7(2) . . . . ?
C31 Fe1 P1 C9 0.6(2) . . . . ?
P2 Fe1 P1 C9 -93.83(17) . . . . ?
N1 Fe1 P1 C3 52.33(18) . . . . ?
C27 Fe1 P1 C3 -47.2(4) . . . . ?
C30 Fe1 P1 C3 -107.60(19) . . . . ?
C29 Fe1 P1 C3 -67.93(19) . . . . ?
C28 Fe1 P1 C3 -36.3(2) . . . . ?
C31 Fe1 P1 C3 -127.4(2) . . . . ?
P2 Fe1 P1 C3 138.15(16) . . . . ?
N1 Fe1 P1 C1 -59.00(16) . . . . ?
C27 Fe1 P1 C1 -158.5(4) . . . . ?
C30 Fe1 P1 C1 141.08(17) . . . . ?
C29 Fe1 P1 C1 -179.26(17) . . . . ?
C28 Fe1 P1 C1 -147.66(19) . . . . ?
C31 Fe1 P1 C1 121.3(2) . . . . ?
P2 Fe1 P1 C1 26.83(13) . . . . ?
N1 Fe1 P2 C21 -165.2(2) . . . . ?
C27 Fe1 P2 C21 -73.0(2) . . . . ?
C30 Fe1 P2 C21 0.2(2) . . . . ?
C29 Fe1 P2 C21 5.9(4) . . . . ?
C28 Fe1 P2 C21 -84.1(3) . . . . ?
C31 Fe1 P2 C21 -35.7(2) . . . . ?
P1 Fe1 P2 C21 105.25(17) . . . . ?
N1 Fe1 P2 C15 -39.51(19) . . . . ?
C27 Fe1 P2 C15 52.7(2) . . . . ?
C30 Fe1 P2 C15 125.9(2) . . . . ?
C29 Fe1 P2 C15 131.6(3) . . . . ?
C28 Fe1 P2 C15 41.5(3) . . . . ?
C31 Fe1 P2 C15 89.98(19) . . . . ?
P1 Fe1 P2 C15 -129.07(16) . . . . ?
N1 Fe1 P2 C2 78.30(17) . . . . ?
C27 Fe1 P2 C2 170.50(18) . . . . ?
C30 Fe1 P2 C2 -116.32(19) . . . . ?
C29 Fe1 P2 C2 -110.6(3) . . . . ?
C28 Fe1 P2 C2 159.4(3) . . . . ?
C31 Fe1 P2 C2 -152.21(17) . . . . ?
P1 Fe1 P2 C2 -11.26(14) . . . . ?
C9 P1 C1 C2 88.9(3) . . . . ?
C3 P1 C1 C2 -166.4(3) . . . . ?
Fe1 P1 C1 C2 -41.5(3) . . . . ?
P1 C1 C2 P2 32.8(3) . . . . ?
C21 P2 C2 C1 -140.3(3) . . . . ?
C15 P2 C2 C1 111.8(3) . . . . ?
Fe1 P2 C2 C1 -10.8(3) . . . . ?
C9 P1 C3 C8 50.5(4) . . . . ?
C1 P1 C3 C8 -57.4(4) . . . . ?
Fe1 P1 C3 C8 -172.8(3) . . . . ?
C9 P1 C3 C4 -136.3(3) . . . . ?
C1 P1 C3 C4 115.8(4) . . . . ?
Fe1 P1 C3 C4 0.3(4) . . . . ?
C8 C3 C4 C5 0.2(6) . . . . ?
P1 C3 C4 C5 -173.1(3) . . . . ?
C3 C4 C5 C6 0.9(6) . . . . ?
C4 C5 C6 C7 -1.5(6) . . . . ?
C5 C6 C7 C8 1.0(6) . . . . ?
C4 C3 C8 C7 -0.6(6) . . . . ?
P1 C3 C8 C7 172.7(3) . . . . ?
C6 C7 C8 C3 0.1(6) . . . . ?
C3 P1 C9 C10 45.2(4) . . . . ?
C1 P1 C9 C10 148.1(4) . . . . ?
Fe1 P1 C9 C10 -90.5(4) . . . . ?
C3 P1 C9 C14 -137.8(4) . . . . ?
C1 P1 C9 C14 -34.9(4) . . . . ?
Fe1 P1 C9 C14 86.5(4) . . . . ?
C14 C9 C10 C11 -2.7(7) . . . . ?
P1 C9 C10 C11 174.4(4) . . . . ?
C9 C10 C11 C12 2.0(8) . . . . ?
C10 C11 C12 C13 -0.5(8) . . . . ?
C11 C12 C13 C14 -0.3(8) . . . . ?
C10 C9 C14 C13 1.8(7) . . . . ?
P1 C9 C14 C13 -175.2(4) . . . . ?
C12 C13 C14 C9 -0.3(8) . . . . ?
C21 P2 C15 C20 -126.4(3) . . . . ?
C2 P2 C15 C20 -21.5(3) . . . . ?
Fe1 P2 C15 C20 99.0(3) . . . . ?
C21 P2 C15 C16 59.5(3) . . . . ?
C2 P2 C15 C16 164.4(3) . . . . ?
Fe1 P2 C15 C16 -75.2(3) . . . . ?
C20 C15 C16 C17 2.0(5) . . . . ?
P2 C15 C16 C17 176.4(3) . . . . ?
C15 C16 C17 C18 -0.6(6) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C17 C18 C19 C20 0.4(6) . . . . ?
C16 C15 C20 C19 -2.2(5) . . . . ?
P2 C15 C20 C19 -176.3(3) . . . . ?
C18 C19 C20 C15 1.0(6) . . . . ?
C15 P2 C21 C26 6.5(4) . . . . ?
C2 P2 C21 C26 -102.4(4) . . . . ?
Fe1 P2 C21 C26 136.2(3) . . . . ?
C15 P2 C21 C22 -175.7(3) . . . . ?
C2 P2 C21 C22 75.5(4) . . . . ?
Fe1 P2 C21 C22 -45.9(4) . . . . ?
C26 C21 C22 C23 -0.7(7) . . . . ?
P2 C21 C22 C23 -178.6(4) . . . . ?
C21 C22 C23 C24 -0.5(7) . . . . ?
C22 C23 C24 C25 0.7(7) . . . . ?
C23 C24 C25 C26 0.4(7) . . . . ?
C22 C21 C26 C25 1.7(6) . . . . ?
P2 C21 C26 C25 179.5(3) . . . . ?
C24 C25 C26 C21 -1.6(7) . . . . ?
N1 Fe1 C27 C31 158.6(2) . . . . ?
C30 Fe1 C27 C31 -36.5(2) . . . . ?
C29 Fe1 C27 C31 -79.9(2) . . . . ?
C28 Fe1 C27 C31 -116.9(3) . . . . ?
P1 Fe1 C27 C31 -102.6(4) . . . . ?
P2 Fe1 C27 C31 71.7(2) . . . . ?
N1 Fe1 C27 C28 -84.5(2) . . . . ?
C30 Fe1 C27 C28 80.4(3) . . . . ?
C29 Fe1 C27 C28 37.0(2) . . . . ?
C31 Fe1 C27 C28 116.9(3) . . . . ?
P1 Fe1 C27 C28 14.3(5) . . . . ?
P2 Fe1 C27 C28 -171.4(2) . . . . ?
N1 Fe1 C27 C32 34.7(4) . . . . ?
C30 Fe1 C27 C32 -160.4(4) . . . . ?
C29 Fe1 C27 C32 156.2(4) . . . . ?
C28 Fe1 C27 C32 119.2(5) . . . . ?
C31 Fe1 C27 C32 -123.9(5) . . . . ?
P1 Fe1 C27 C32 133.5(4) . . . . ?
P2 Fe1 C27 C32 -52.2(4) . . . . ?
C31 C27 C28 C29 2.1(5) . . . . ?
C32 C27 C28 C29 175.0(4) . . . . ?
Fe1 C27 C28 C29 -60.2(3) . . . . ?
C31 C27 C28 C33 -173.3(4) . . . . ?
C32 C27 C28 C33 -0.4(7) . . . . ?
Fe1 C27 C28 C33 124.3(4) . . . . ?
C31 C27 C28 Fe1 62.4(3) . . . . ?
C32 C27 C28 Fe1 -124.8(4) . . . . ?
N1 Fe1 C28 C29 -144.7(3) . . . . ?
C27 Fe1 C28 C29 118.8(4) . . . . ?
C30 Fe1 C28 C29 37.3(3) . . . . ?
C31 Fe1 C28 C29 80.4(3) . . . . ?
P1 Fe1 C28 C29 -56.0(3) . . . . ?
P2 Fe1 C28 C29 135.2(3) . . . . ?
N1 Fe1 C28 C27 96.5(2) . . . . ?
C30 Fe1 C28 C27 -81.5(3) . . . . ?
C29 Fe1 C28 C27 -118.8(4) . . . . ?
C31 Fe1 C28 C27 -38.4(2) . . . . ?
P1 Fe1 C28 C27 -174.79(19) . . . . ?
P2 Fe1 C28 C27 16.4(4) . . . . ?
N1 Fe1 C28 C33 -22.9(4) . . . . ?
C27 Fe1 C28 C33 -119.4(5) . . . . ?
C30 Fe1 C28 C33 159.0(5) . . . . ?
C29 Fe1 C28 C33 121.8(6) . . . . ?
C31 Fe1 C28 C33 -157.9(5) . . . . ?
P1 Fe1 C28 C33 65.8(5) . . . . ?
P2 Fe1 C28 C33 -103.1(5) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
C33 C28 C29 C30 175.3(4) . . . . ?
Fe1 C28 C29 C30 -59.6(3) . . . . ?
C27 C28 C29 C34 -170.0(4) . . . . ?
C33 C28 C29 C34 5.4(7) . . . . ?
Fe1 C28 C29 C34 130.5(5) . . . . ?
C27 C28 C29 Fe1 59.5(3) . . . . ?
C33 C28 C29 Fe1 -125.1(5) . . . . ?
N1 Fe1 C29 C28 41.9(3) . . . . ?
C27 Fe1 C29 C28 -37.8(3) . . . . ?
C30 Fe1 C29 C28 -119.6(4) . . . . ?
C31 Fe1 C29 C28 -81.2(3) . . . . ?
P1 Fe1 C29 C28 135.3(2) . . . . ?
P2 Fe1 C29 C28 -127.8(3) . . . . ?
N1 Fe1 C29 C30 161.5(2) . . . . ?
C27 Fe1 C29 C30 81.9(3) . . . . ?
C28 Fe1 C29 C30 119.6(4) . . . . ?
C31 Fe1 C29 C30 38.4(2) . . . . ?
P1 Fe1 C29 C30 -105.0(2) . . . . ?
P2 Fe1 C29 C30 -8.2(5) . . . . ?
N1 Fe1 C29 C34 -78.7(4) . . . . ?
C27 Fe1 C29 C34 -158.4(4) . . . . ?
C30 Fe1 C29 C34 119.7(5) . . . . ?
C28 Fe1 C29 C34 -120.7(5) . . . . ?
C31 Fe1 C29 C34 158.1(4) . . . . ?
P1 Fe1 C29 C34 14.7(4) . . . . ?
P2 Fe1 C29 C34 111.5(4) . . . . ?
C28 C29 C30 C31 -2.0(5) . . . . ?
C34 C29 C30 C31 167.9(4) . . . . ?
Fe1 C29 C30 C31 -62.1(3) . . . . ?
C28 C29 C30 C35 -170.8(4) . . . . ?
C34 C29 C30 C35 -0.9(7) . . . . ?
Fe1 C29 C30 C35 129.1(4) . . . . ?
C28 C29 C30 Fe1 60.1(3) . . . . ?
C34 C29 C30 Fe1 -130.0(5) . . . . ?
N1 Fe1 C30 C31 75.4(5) . . . . ?
C27 Fe1 C30 C31 36.7(2) . . . . ?
C29 Fe1 C30 C31 116.6(3) . . . . ?
C28 Fe1 C30 C31 80.1(2) . . . . ?
P1 Fe1 C30 C31 -160.33(19) . . . . ?
P2 Fe1 C30 C31 -67.3(2) . . . . ?
N1 Fe1 C30 C29 -41.3(5) . . . . ?
C27 Fe1 C30 C29 -80.0(3) . . . . ?
C28 Fe1 C30 C29 -36.5(3) . . . . ?
C31 Fe1 C30 C29 -116.6(3) . . . . ?
P1 Fe1 C30 C29 83.0(2) . . . . ?
P2 Fe1 C30 C29 176.0(2) . . . . ?
N1 Fe1 C30 C35 -161.5(4) . . . . ?
C27 Fe1 C30 C35 159.8(5) . . . . ?
C29 Fe1 C30 C35 -120.2(5) . . . . ?
C28 Fe1 C30 C35 -156.7(5) . . . . ?
C31 Fe1 C30 C35 123.1(5) . . . . ?
P1 Fe1 C30 C35 -37.2(4) . . . . ?
P2 Fe1 C30 C35 55.8(5) . . . . ?
C29 C30 C31 C27 3.3(5) . . . . ?
C35 C30 C31 C27 171.9(4) . . . . ?
Fe1 C30 C31 C27 -58.4(3) . . . . ?
C29 C30 C31 C36 -167.8(4) . . . . ?
C35 C30 C31 C36 0.7(7) . . . . ?
Fe1 C30 C31 C36 130.4(4) . . . . ?
C29 C30 C31 Fe1 61.8(3) . . . . ?
C35 C30 C31 Fe1 -129.7(4) . . . . ?
C28 C27 C31 C30 -3.4(5) . . . . ?
C32 C27 C31 C30 -176.0(4) . . . . ?
Fe1 C27 C31 C30 58.7(3) . . . . ?
C28 C27 C31 C36 167.9(4) . . . . ?
C32 C27 C31 C36 -4.7(7) . . . . ?
Fe1 C27 C31 C36 -130.0(4) . . . . ?
C28 C27 C31 Fe1 -62.2(3) . . . . ?
C32 C27 C31 Fe1 125.3(4) . . . . ?
N1 Fe1 C31 C30 -148.5(2) . . . . ?
C27 Fe1 C31 C30 -120.3(3) . . . . ?
C29 Fe1 C31 C30 -38.8(2) . . . . ?
C28 Fe1 C31 C30 -81.6(3) . . . . ?
P1 Fe1 C31 C30 31.1(3) . . . . ?
P2 Fe1 C31 C30 122.3(2) . . . . ?
N1 Fe1 C31 C27 -28.2(3) . . . . ?
C30 Fe1 C31 C27 120.3(3) . . . . ?
C29 Fe1 C31 C27 81.5(3) . . . . ?
C28 Fe1 C31 C27 38.6(2) . . . . ?
P1 Fe1 C31 C27 151.4(2) . . . . ?
P2 Fe1 C31 C27 -117.4(2) . . . . ?
N1 Fe1 C31 C36 90.6(4) . . . . ?
C27 Fe1 C31 C36 118.8(5) . . . . ?
C30 Fe1 C31 C36 -120.9(5) . . . . ?
C29 Fe1 C31 C36 -159.7(4) . . . . ?
C28 Fe1 C31 C36 157.5(5) . . . . ?
P1 Fe1 C31 C36 -89.8(4) . . . . ?
P2 Fe1 C31 C36 1.5(4) . . . . ?


_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        27.35
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         2.128
_refine_diff_density_min         -1.889
_refine_diff_density_rms         0.148
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3SIP
_database_code_depnum_ccdc_archive 'CCDC 1049730'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C36 H40 Fe N1 P2 Si), 2(I), 7(C2 H3 N1)'
_chemical_formula_sum            'C86 H101 Fe2 I2 N9 P4 Si2'
_chemical_formula_weight         1806.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.1179(5)
_cell_length_b                   17.3553(6)
_cell_length_c                   18.4787(6)
_cell_angle_alpha                112.925(3)
_cell_angle_beta                 91.462(3)
_cell_angle_gamma                108.264(3)
_cell_volume                     4456.1(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    14849
_cell_measurement_theta_min      3.35
_cell_measurement_theta_max      74.61

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.0537
_exptl_crystal_size_mid          0.1631
_exptl_crystal_size_max          0.4870
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.346
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1852
_exptl_absorpt_coefficient_mu    9.345
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.840
_exptl_absorpt_correction_T_max  1.485
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            38678
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.35
_diffrn_reflns_theta_max         74.78
_reflns_number_total             17755
_reflns_number_gt                13364
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
;
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'

_refine_special_details          
; 
Two acetonitrile solvent molecules were disordered over two parts in relation to 
a special position. Three other acetonitrile solvent molecules were disordered over
two positions. All were modeled on parts using geometric SADI restraints.  
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0613P)²+3.1399P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         17755
_refine_ls_number_parameters     955
_refine_ls_number_restraints     165
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0493
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1169
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.13414(2) 0.86365(2) 0.95075(2) 0.02818(8) Uani 1 1 d . . .
I2 I 0.289880(19) 0.269176(19) 0.598903(18) 0.02467(8) Uani 1 1 d . . .
Fe1 Fe 0.41155(4) 1.09789(4) 0.73840(4) 0.01344(13) Uani 1 1 d . . .
C1 C 0.3075(3) 1.0609(3) 0.8752(3) 0.0185(8) Uani 1 1 d . . .
H1A H 0.2599 1.0800 0.8612 0.022 Uiso 1 1 calc R . .
H1B H 0.2844 1.0231 0.9039 0.022 Uiso 1 1 calc R . .
C2 C 0.3887(3) 1.1420(3) 0.9264(3) 0.0180(8) Uani 1 1 d . . .
H2A H 0.4300 1.1230 0.9502 0.022 Uiso 1 1 calc R . .
H2B H 0.3703 1.1850 0.9703 0.022 Uiso 1 1 calc R . .
P1 P 0.34609(7) 0.99943(7) 0.78494(6) 0.0156(2) Uani 1 1 d . . .
C3 C 0.2483(3) 0.9053(3) 0.7223(3) 0.0199(9) Uani 1 1 d . . .
N109 N 1.0462(8) 0.8373(8) 0.3291(7) 0.054(3) Uiso 0.50 1 d PD A 2
N110 N -0.0014(10) 0.0257(7) 0.5132(8) 0.062(3) Uiso 0.50 1 d PD B -1
N103 N 0.1607(7) 0.3879(8) 0.0234(8) 0.062(3) Uiso 0.630(17) 1 d PD C 1
N107 N 0.1194(11) 0.4815(9) 0.8764(9) 0.077(4) Uiso 0.50 1 d PD D 2
N105 N 0.9647(8) 0.4521(9) 0.3103(8) 0.079(5) Uiso 0.537(14) 1 d PD E 1
N106 N 0.9127(14) 0.4812(10) 0.2625(14) 0.116(8) Uiso 0.463(14) 1 d PD E 2
N108 N 1.0050(9) 0.7546(9) 0.2590(9) 0.074(4) Uiso 0.50 1 d PD F 1
N104 N 0.1756(10) 0.4061(12) 1.0053(12) 0.052(5) Uiso 0.370(17) 1 d PD C 2
C111 C 0.8209(13) 0.3208(10) 0.2238(14) 0.083(9) Uiso 0.537(14) 1 d PD E 1
H11A H 0.8033 0.3267 0.1757 0.124 Uiso 0.537(14) 1 calc PR E 1
H11B H 0.7726 0.3190 0.2550 0.124 Uiso 0.537(14) 1 calc PR E 1
H11C H 0.8337 0.2655 0.2087 0.124 Uiso 0.537(14) 1 calc PR E 1
C4 C 0.2616(3) 0.8319(3) 0.6634(3) 0.0280(10) Uani 1 1 d . . .
H4 H 0.3201 0.8313 0.6592 0.034 Uiso 1 1 calc R . .
C5 C 0.1899(4) 0.7598(4) 0.6110(4) 0.0396(13) Uani 1 1 d . . .
H5 H 0.1998 0.7103 0.5712 0.048 Uiso 1 1 calc R . .
C6 C 0.1049(4) 0.7594(4) 0.6162(4) 0.0443(15) Uani 1 1 d . . .
H6 H 0.0560 0.7098 0.5805 0.053 Uiso 1 1 calc R . .
C7 C 0.0913(4) 0.8327(4) 0.6746(4) 0.0389(13) Uani 1 1 d . . .
H7 H 0.0328 0.8331 0.6785 0.047 Uiso 1 1 calc R . .
C8 C 0.1631(3) 0.9056(3) 0.7274(3) 0.0278(10) Uani 1 1 d . . .
H8 H 0.1533 0.9553 0.7668 0.033 Uiso 1 1 calc R . .
C9 C 0.4065(3) 0.9453(3) 0.8223(3) 0.0203(9) Uani 1 1 d . . .
C10 C 0.4962(3) 0.9598(3) 0.8178(3) 0.0200(9) Uani 1 1 d . . .
H10 H 0.5261 0.9959 0.7921 0.024 Uiso 1 1 calc R . .
C11 C 0.5421(3) 0.9217(3) 0.8506(3) 0.0236(9) Uani 1 1 d . . .
H11 H 0.6032 0.9321 0.8477 0.028 Uiso 1 1 calc R . .
C12 C 0.4980(4) 0.8688(3) 0.8875(3) 0.0296(11) Uani 1 1 d . . .
H12 H 0.5290 0.8431 0.9103 0.036 Uiso 1 1 calc R . .
C13 C 0.4089(4) 0.8532(4) 0.8911(3) 0.0332(12) Uani 1 1 d . . .
H13 H 0.3790 0.8155 0.9153 0.040 Uiso 1 1 calc R . .
C14 C 0.3622(3) 0.8921(3) 0.8594(3) 0.0259(10) Uani 1 1 d . . .
H14 H 0.3014 0.8823 0.8633 0.031 Uiso 1 1 calc R . .
P2 P 0.44459(7) 1.19589(7) 0.86329(6) 0.0155(2) Uani 1 1 d . . .
C15 C 0.4119(3) 1.2933(3) 0.8850(3) 0.0173(8) Uani 1 1 d . . .
C16 C 0.3982(3) 1.3174(3) 0.8230(3) 0.0193(8) Uani 1 1 d . . .
H16 H 0.4020 1.2810 0.7701 0.023 Uiso 1 1 calc R . .
C17 C 0.3790(3) 1.3947(3) 0.8386(3) 0.0236(9) Uani 1 1 d . . .
H17 H 0.3708 1.4114 0.7965 0.028 Uiso 1 1 calc R . .
C18 C 0.3719(4) 1.4475(3) 0.9155(3) 0.0284(10) Uani 1 1 d . . .
H18 H 0.3590 1.5002 0.9260 0.034 Uiso 1 1 calc R . .
C19 C 0.3838(4) 1.4228(3) 0.9766(3) 0.0288(11) Uani 1 1 d . . .
H19 H 0.3774 1.4578 1.0290 0.035 Uiso 1 1 calc R . .
C20 C 0.4051(3) 1.3469(3) 0.9618(3) 0.0257(10) Uani 1 1 d . . .
H20 H 0.4150 1.3315 1.0045 0.031 Uiso 1 1 calc R . .
C21 C 0.5620(3) 1.2473(3) 0.9101(3) 0.0175(8) Uani 1 1 d . . .
C22 C 0.6115(3) 1.3341(3) 0.9222(3) 0.0191(8) Uani 1 1 d . . .
H22 H 0.5840 1.3686 0.9082 0.023 Uiso 1 1 calc R . .
C23 C 0.7016(3) 1.3708(3) 0.9549(3) 0.0252(9) Uani 1 1 d . . .
H23 H 0.7351 1.4302 0.9631 0.030 Uiso 1 1 calc R . .
C24 C 0.7423(3) 1.3208(3) 0.9753(3) 0.0256(10) Uani 1 1 d . . .
H24 H 0.8032 1.3461 0.9984 0.031 Uiso 1 1 calc R . .
C25 C 0.6930(3) 1.2333(3) 0.9617(3) 0.0248(10) Uani 1 1 d . . .
H25 H 0.7211 1.1986 0.9747 0.030 Uiso 1 1 calc R . .
C26 C 0.6040(3) 1.1963(3) 0.9296(3) 0.0224(9) Uani 1 1 d . . .
H26 H 0.5712 1.1365 0.9206 0.027 Uiso 1 1 calc R . .
C27 C 0.4208(3) 1.0432(3) 0.6157(3) 0.0181(8) Uani 1 1 d . . .
C28 C 0.4509(3) 1.1396(3) 0.6483(3) 0.0188(8) Uani 1 1 d . . .
H28 H 0.4259 1.1732 0.6304 0.023 Uiso 1 1 calc R . .
C29 C 0.5232(3) 1.1762(3) 0.7109(3) 0.0187(8) Uani 1 1 d . . .
H29 H 0.5551 1.2379 0.7420 0.022 Uiso 1 1 calc R . .
C30 C 0.5395(3) 1.1033(3) 0.7188(3) 0.0183(8) Uani 1 1 d . . .
H30 H 0.5845 1.1079 0.7561 0.022 Uiso 1 1 calc R . .
C31 C 0.4765(3) 1.0229(3) 0.6611(3) 0.0176(8) Uani 1 1 d . . .
H31 H 0.4721 0.9644 0.6539 0.021 Uiso 1 1 calc R . .
Si1 Si 0.33884(8) 0.96382(8) 0.52242(7) 0.0199(2) Uani 1 1 d . . .
C32 C 0.3663(3) 0.8597(3) 0.4840(3) 0.0288(10) Uani 1 1 d . . .
H32A H 0.3619 0.8357 0.5244 0.043 Uiso 1 1 calc R . .
H32B H 0.4268 0.8734 0.4723 0.043 Uiso 1 1 calc R . .
H32C H 0.3247 0.8154 0.4352 0.043 Uiso 1 1 calc R . .
C33 C 0.2198(3) 0.9380(4) 0.5335(3) 0.0294(10) Uani 1 1 d . . .
H33A H 0.2054 0.9926 0.5495 0.044 Uiso 1 1 calc R . .
H33B H 0.2088 0.9148 0.5744 0.044 Uiso 1 1 calc R . .
H33C H 0.1825 0.8931 0.4826 0.044 Uiso 1 1 calc R . .
C34 C 0.3570(4) 1.0186(3) 0.4520(3) 0.0288(10) Uani 1 1 d . . .
H34A H 0.4203 1.0392 0.4491 0.043 Uiso 1 1 calc R . .
H34B H 0.3368 1.0697 0.4711 0.043 Uiso 1 1 calc R . .
H34C H 0.3235 0.9755 0.3990 0.043 Uiso 1 1 calc R . .
N1 N 0.2986(2) 1.1081(2) 0.7233(2) 0.0187(7) Uani 1 1 d . . .
C35 C 0.2311(3) 1.1116(3) 0.7096(3) 0.0212(9) Uani 1 1 d . . .
C36 C 0.1443(3) 1.1142(4) 0.6889(4) 0.0359(13) Uani 1 1 d . . .
H36A H 0.1170 1.1306 0.7368 0.054 Uiso 1 1 calc R . .
H36B H 0.1064 1.0552 0.6491 0.054 Uiso 1 1 calc R . .
H36C H 0.1512 1.1585 0.6670 0.054 Uiso 1 1 calc R . .
Fe2 Fe -0.33194(4) 0.49367(4) 0.70477(4) 0.01476(13) Uani 1 1 d . . .
C37 C -0.4097(3) 0.5584(3) 0.5791(3) 0.0205(9) Uani 1 1 d . . .
H37A H -0.3978 0.5749 0.5338 0.025 Uiso 1 1 calc R . .
H37B H -0.4744 0.5276 0.5726 0.025 Uiso 1 1 calc R . .
C38 C -0.3779(3) 0.6422(3) 0.6575(3) 0.0208(9) Uani 1 1 d . . .
H38A H -0.4177 0.6768 0.6631 0.025 Uiso 1 1 calc R . .
H38B H -0.3174 0.6805 0.6582 0.025 Uiso 1 1 calc R . .
P3 P -0.35048(7) 0.48416(7) 0.58084(6) 0.0164(2) Uani 1 1 d . . .
C39 C -0.2498(3) 0.5223(3) 0.5424(3) 0.0202(9) Uani 1 1 d . . .
C40 C -0.1851(4) 0.4874(4) 0.5475(4) 0.0377(13) Uani 1 1 d . . .
H40 H -0.1916 0.4508 0.5756 0.045 Uiso 1 1 calc R . .
C41 C -0.1105(4) 0.5049(5) 0.5121(4) 0.0469(16) Uani 1 1 d . . .
H41 H -0.0675 0.4787 0.5148 0.056 Uiso 1 1 calc R . .
C42 C -0.0985(4) 0.5603(4) 0.4732(4) 0.0378(13) Uani 1 1 d . . .
H42 H -0.0467 0.5740 0.4505 0.045 Uiso 1 1 calc R . .
C43 C -0.1629(4) 0.5953(5) 0.4680(4) 0.0465(16) Uani 1 1 d . . .
H43 H -0.1561 0.6322 0.4402 0.056 Uiso 1 1 calc R . .
C44 C -0.2373(4) 0.5774(4) 0.5025(4) 0.0399(14) Uani 1 1 d . . .
H44 H -0.2806 0.6030 0.4990 0.048 Uiso 1 1 calc R . .
C45 C -0.4138(3) 0.3777(3) 0.4950(3) 0.0195(9) Uani 1 1 d . . .
C46 C -0.4953(3) 0.3255(3) 0.5040(3) 0.0202(9) Uani 1 1 d . . .
H46 H -0.5169 0.3460 0.5528 0.024 Uiso 1 1 calc R . .
C47 C -0.5450(3) 0.2442(3) 0.4424(3) 0.0236(9) Uani 1 1 d . . .
H47 H -0.5997 0.2088 0.4494 0.028 Uiso 1 1 calc R . .
C48 C -0.5148(3) 0.2142(3) 0.3700(3) 0.0229(9) Uani 1 1 d . . .
H48 H -0.5485 0.1583 0.3278 0.027 Uiso 1 1 calc R . .
C49 C -0.4349(3) 0.2669(3) 0.3605(3) 0.0262(10) Uani 1 1 d . . .
H49 H -0.4143 0.2474 0.3111 0.031 Uiso 1 1 calc R . .
C50 C -0.3847(3) 0.3482(3) 0.4225(3) 0.0232(9) Uani 1 1 d . . .
H50 H -0.3302 0.3836 0.4152 0.028 Uiso 1 1 calc R . .
P4 P -0.37792(7) 0.60836(7) 0.74029(6) 0.0164(2) Uani 1 1 d . . .
C51 C -0.3093(3) 0.7113(3) 0.8248(3) 0.0202(9) Uani 1 1 d . . .
C52 C -0.3028(3) 0.7951(3) 0.8289(3) 0.0226(9) Uani 1 1 d . . .
H52 H -0.3330 0.7995 0.7866 0.027 Uiso 1 1 calc R . .
C53 C -0.2522(3) 0.8720(3) 0.8946(3) 0.0245(10) Uani 1 1 d . . .
H53 H -0.2473 0.9290 0.8971 0.029 Uiso 1 1 calc R . .
C54 C -0.2085(3) 0.8659(3) 0.9569(3) 0.0231(9) Uani 1 1 d . . .
H54 H -0.1742 0.9185 1.0021 0.028 Uiso 1 1 calc R . .
C55 C -0.2153(3) 0.7824(3) 0.9529(3) 0.0245(9) Uani 1 1 d . . .
H55 H -0.1851 0.7781 0.9952 0.029 Uiso 1 1 calc R . .
C56 C -0.2658(3) 0.7056(3) 0.8874(3) 0.0225(9) Uani 1 1 d . . .
H56 H -0.2707 0.6487 0.8852 0.027 Uiso 1 1 calc R . .
C57 C -0.4898(3) 0.5951(3) 0.7655(3) 0.0183(8) Uani 1 1 d . . .
C58 C -0.5029(3) 0.6463(3) 0.8405(3) 0.0245(10) Uani 1 1 d . . .
H58 H -0.4528 0.6893 0.8795 0.029 Uiso 1 1 calc R . .
C59 C -0.5865(3) 0.6364(3) 0.8600(3) 0.0275(10) Uani 1 1 d . . .
H59 H -0.5935 0.6713 0.9122 0.033 Uiso 1 1 calc R . .
C60 C -0.6601(3) 0.5752(3) 0.8032(3) 0.0284(11) Uani 1 1 d . . .
H60 H -0.7180 0.5688 0.8159 0.034 Uiso 1 1 calc R . .
C61 C -0.6491(3) 0.5231(3) 0.7275(3) 0.0267(10) Uani 1 1 d . . .
H61 H -0.6995 0.4814 0.6882 0.032 Uiso 1 1 calc R . .
C62 C -0.5641(3) 0.5322(3) 0.7092(3) 0.0248(10) Uani 1 1 d . . .
H62 H -0.5569 0.4952 0.6580 0.030 Uiso 1 1 calc R . .
C63 C -0.2960(3) 0.3953(3) 0.7265(3) 0.0180(8) Uani 1 1 d . . .
C64 C -0.3147(3) 0.4562(3) 0.7976(3) 0.0196(9) Uani 1 1 d . . .
H64 H -0.2739 0.4933 0.8460 0.024 Uiso 1 1 calc R . .
C65 C -0.4029(3) 0.4527(3) 0.7847(3) 0.0200(9) Uani 1 1 d . . .
H65 H -0.4314 0.4859 0.8226 0.024 Uiso 1 1 calc R . .
C66 C -0.4414(3) 0.3904(3) 0.7047(3) 0.0180(8) Uani 1 1 d . . .
H66 H -0.4999 0.3752 0.6793 0.022 Uiso 1 1 calc R . .
C67 C -0.3760(3) 0.3548(3) 0.6696(3) 0.0183(8) Uani 1 1 d . . .
H67 H -0.3843 0.3110 0.6167 0.022 Uiso 1 1 calc R . .
Si2 Si -0.19536(8) 0.36230(8) 0.72524(8) 0.0235(3) Uani 1 1 d . . .
C68 C -0.1489(4) 0.3422(4) 0.6307(4) 0.0386(13) Uani 1 1 d . . .
H68A H -0.1106 0.3994 0.6322 0.058 Uiso 1 1 calc R . .
H68B H -0.1975 0.3134 0.5854 0.058 Uiso 1 1 calc R . .
H68C H -0.1143 0.3034 0.6250 0.058 Uiso 1 1 calc R . .
C69 C -0.1089(4) 0.4515(4) 0.8111(4) 0.0403(14) Uani 1 1 d . . .
H69A H -0.1308 0.4562 0.8611 0.061 Uiso 1 1 calc R . .
H69B H -0.0952 0.5087 0.8071 0.061 Uiso 1 1 calc R . .
H69C H -0.0551 0.4364 0.8103 0.061 Uiso 1 1 calc R . .
C70 C -0.2303(3) 0.2564(3) 0.7401(3) 0.0285(10) Uani 1 1 d . . .
H70A H -0.2767 0.2095 0.6958 0.043 Uiso 1 1 calc R . .
H70B H -0.2531 0.2668 0.7904 0.043 Uiso 1 1 calc R . .
H70C H -0.1792 0.2377 0.7418 0.043 Uiso 1 1 calc R . .
N2 N -0.2135(2) 0.5765(2) 0.7283(2) 0.0199(8) Uani 1 1 d . . .
C71 C -0.1458(3) 0.6301(3) 0.7436(3) 0.0274(10) Uani 1 1 d . . .
C72 C -0.0594(4) 0.7019(5) 0.7644(5) 0.063(2) Uani 1 1 d . . .
H72A H -0.0312 0.7160 0.8178 0.095 Uiso 1 1 calc R . .
H72B H -0.0677 0.7552 0.7637 0.095 Uiso 1 1 calc R . .
H72C H -0.0217 0.6825 0.7256 0.095 Uiso 1 1 calc R . .
N100 N 0.6977(4) 0.0061(5) 0.7609(4) 0.0627(17) Uani 1 1 d D . .
C100 C 0.7661(4) 0.0577(5) 0.7917(4) 0.0454(15) Uani 1 1 d D . .
C101 C 0.8517(5) 0.1257(5) 0.8316(4) 0.062(2) Uani 1 1 d D . .
H10J H 0.8972 0.1120 0.7998 0.092 Uiso 1 1 calc R . .
H10K H 0.8657 0.1273 0.8842 0.092 Uiso 1 1 calc R . .
H10L H 0.8504 0.1840 0.8379 0.092 Uiso 1 1 calc R . .
N101 N -0.0855(4) -0.0936(4) 0.1481(4) 0.0535(14) Uani 1 1 d D . .
C102 C -0.0360(3) -0.0410(4) 0.1338(3) 0.0333(12) Uani 1 1 d D . .
C103 C 0.0264(4) 0.0247(4) 0.1130(4) 0.0390(13) Uani 1 1 d D . .
H10G H 0.0548 -0.0054 0.0700 0.059 Uiso 1 1 calc R . .
H10H H 0.0716 0.0679 0.1598 0.059 Uiso 1 1 calc R . .
H10I H -0.0051 0.0559 0.0953 0.059 Uiso 1 1 calc R . .
N102 N 0.1387(5) 0.1731(5) 0.3158(4) 0.076(2) Uani 1 1 d D . .
C118 C 1.0192(7) 0.8285(7) 0.3829(6) 0.034(2) Uiso 0.50 1 d PD A 2
C119 C 0.9828(10) 0.8121(9) 0.4483(8) 0.044(3) Uiso 0.50 1 d PD A 2
H11G H 0.9193 0.7773 0.4315 0.066 Uiso 0.50 1 calc PR A 2
H11H H 0.9917 0.8692 0.4935 0.066 Uiso 0.50 1 calc PR A 2
H11I H 1.0128 0.7787 0.4644 0.066 Uiso 0.50 1 calc PR A 2
C104 C 0.1517(5) 0.1312(5) 0.3464(4) 0.0533(18) Uani 1 1 d D . .
C105 C 0.1697(6) 0.0791(5) 0.3857(4) 0.064(2) Uani 1 1 d D . .
H10D H 0.1199 0.0225 0.3686 0.096 Uiso 1 1 calc R . .
H10E H 0.1775 0.1126 0.4436 0.096 Uiso 1 1 calc R . .
H10F H 0.2239 0.0669 0.3714 0.096 Uiso 1 1 calc R . .
C120 C 0.0101(9) 0.0953(7) 0.5177(8) 0.048(3) Uiso 0.50 1 d PD B -1
C121 C 0.0261(11) 0.1837(8) 0.5230(10) 0.054(4) Uiso 0.50 1 d PD B -1
H12A H 0.0019 0.2164 0.5682 0.081 Uiso 0.50 1 calc PR B -1
H12B H -0.0027 0.1797 0.4737 0.081 Uiso 0.50 1 calc PR B -1
H12C H 0.0901 0.2152 0.5307 0.081 Uiso 0.50 1 calc PR B -1
C106 C 0.0861(6) 0.3727(8) 0.0126(8) 0.050(3) Uiso 0.630(17) 1 d PD C 1
C107 C -0.0083(6) 0.3551(8) 0.0031(7) 0.053(3) Uiso 0.630(17) 1 d PD C 1
H10A H -0.0285 0.3532 -0.0483 0.079 Uiso 0.630(17) 1 calc PR C 1
H10B H -0.0209 0.4027 0.0463 0.079 Uiso 0.630(17) 1 calc PR C 1
H10C H -0.0394 0.2976 0.0048 0.079 Uiso 0.630(17) 1 calc PR C 1
C114 C 0.1317(12) 0.4156(9) 0.8506(10) 0.065(4) Uiso 0.50 1 d PD D 2
C115 C 0.1447(14) 0.3311(10) 0.8148(11) 0.076(5) Uiso 0.50 1 d PD D 2
H11D H 0.1670 0.3177 0.8566 0.114 Uiso 0.50 1 calc PR D 2
H11E H 0.1877 0.3342 0.7785 0.114 Uiso 0.50 1 calc PR D 2
H11F H 0.0881 0.2839 0.7849 0.114 Uiso 0.50 1 calc PR D 2
C110 C 0.8997(8) 0.3968(8) 0.2715(8) 0.049(3) Uiso 0.537(14) 1 d PD E 1
C113 C 0.8137(8) 0.3230(7) 0.2405(11) 0.033(4) Uiso 0.463(14) 1 d PD E 2
H11J H 0.8162 0.2789 0.1885 0.050 Uiso 0.463(14) 1 calc PR E 2
H11K H 0.7524 0.3210 0.2432 0.050 Uiso 0.463(14) 1 calc PR E 2
H11L H 0.8346 0.3093 0.2828 0.050 Uiso 0.463(14) 1 calc PR E 2
C112 C 0.8694(12) 0.4112(8) 0.2509(11) 0.056(4) Uiso 0.463(14) 1 d PD E 2
C116 C 0.9375(9) 0.6990(9) 0.2404(9) 0.055(3) Uiso 0.50 1 d PD F 1
C117 C 0.8501(11) 0.6328(13) 0.2214(14) 0.100(7) Uiso 0.50 1 d PD F 1
H11M H 0.8169 0.6299 0.1747 0.150 Uiso 0.50 1 calc PR F 1
H11N H 0.8191 0.6490 0.2668 0.150 Uiso 0.50 1 calc PR F 1
H11O H 0.8549 0.5744 0.2097 0.150 Uiso 0.50 1 calc PR F 1
C108 C 0.1049(13) 0.3563(15) 0.9816(17) 0.066(6) Uiso 0.370(17) 1 d PD C 2
C109 C 0.0188(16) 0.287(2) 0.957(2) 0.135(15) Uiso 0.370(17) 1 d PD C 2
H10M H 0.0178 0.2380 0.9071 0.202 Uiso 0.370(17) 1 calc PR C 2
H10N H -0.0262 0.3115 0.9493 0.202 Uiso 0.370(17) 1 calc PR C 2
H10O H 0.0061 0.2650 0.9985 0.202 Uiso 0.370(17) 1 calc PR 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 N1 1.908(4) . ?
Fe1 C31 2.076(4) . ?
Fe1 C30 2.082(4) . ?
Fe1 C29 2.097(4) . ?
Fe1 C28 2.098(4) . ?
Fe1 C27 2.120(4) . ?
Fe1 P2 2.1940(12) . ?
Fe1 P1 2.1986(12) . ?
C1 C2 1.527(6) . ?
C1 P1 1.841(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 P2 1.850(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
P1 C3 1.820(5) . ?
P1 C9 1.831(4) . ?
C3 C8 1.380(7) . ?
C3 C4 1.399(7) . ?
N109 C118 1.140(10) . ?
N110 C120 1.131(11) . ?
N103 C106 1.141(10) . ?
N107 C114 1.138(11) . ?
N105 C110 1.153(12) . ?
N106 C112 1.127(13) . ?
N108 C116 1.140(11) . ?
N104 C108 1.139(12) . ?
C111 C110 1.454(16) . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C4 C5 1.390(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.373(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.398(7) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.392(7) . ?
C9 C10 1.397(6) . ?
C10 C11 1.396(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(7) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
P2 C15 1.827(4) . ?
P2 C21 1.839(4) . ?
C15 C20 1.392(7) . ?
C15 C16 1.398(6) . ?
C16 C17 1.393(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.385(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.390(6) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.390(6) . ?
C21 C26 1.408(6) . ?
C22 C23 1.399(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.392(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.380(7) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C31 1.423(6) . ?
C27 C28 1.446(6) . ?
C27 Si1 1.872(5) . ?
C28 C29 1.412(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.429(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.419(6) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
Si1 C33 1.865(5) . ?
Si1 C32 1.866(5) . ?
Si1 C34 1.868(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N1 C35 1.136(6) . ?
C35 C36 1.459(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Fe2 N2 1.911(4) . ?
Fe2 C66 2.084(4) . ?
Fe2 C65 2.095(4) . ?
Fe2 C64 2.098(4) . ?
Fe2 C67 2.102(4) . ?
Fe2 C63 2.133(4) . ?
Fe2 P4 2.2077(11) . ?
Fe2 P3 2.2362(12) . ?
C37 C38 1.526(6) . ?
C37 P3 1.838(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 P4 1.840(4) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
P3 C39 1.825(5) . ?
P3 C45 1.850(5) . ?
C39 C40 1.376(7) . ?
C39 C44 1.391(6) . ?
C40 C41 1.390(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(8) . ?
C41 H41 0.9500 . ?
C42 C43 1.375(8) . ?
C42 H42 0.9500 . ?
C43 C44 1.378(9) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.387(7) . ?
C45 C46 1.398(6) . ?
C46 C47 1.387(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.395(7) . ?
C47 H47 0.9500 . ?
C48 C49 1.388(7) . ?
C48 H48 0.9500 . ?
C49 C50 1.391(7) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
P4 C51 1.831(5) . ?
P4 C57 1.841(5) . ?
C51 C56 1.389(6) . ?
C51 C52 1.398(6) . ?
C52 C53 1.388(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.390(7) . ?
C53 H53 0.9500 . ?
C54 C55 1.391(7) . ?
C54 H54 0.9500 . ?
C55 C56 1.385(7) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.389(7) . ?
C57 C62 1.392(6) . ?
C58 C59 1.380(7) . ?
C58 H58 0.9500 . ?
C59 C60 1.384(7) . ?
C59 H59 0.9500 . ?
C60 C61 1.391(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.395(7) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C67 1.430(6) . ?
C63 C64 1.440(7) . ?
C63 Si2 1.881(4) . ?
C64 C65 1.413(6) . ?
C64 H64 0.9500 . ?
C65 C66 1.423(6) . ?
C65 H65 0.9500 . ?
C66 C67 1.430(6) . ?
C66 H66 0.9500 . ?
C67 H67 0.9500 . ?
Si2 C69 1.865(6) . ?
Si2 C68 1.868(6) . ?
Si2 C70 1.876(5) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
N2 C71 1.131(6) . ?
C71 C72 1.466(8) . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
N100 C100 1.137(8) . ?
C100 C101 1.446(9) . ?
C101 H10J 0.9800 . ?
C101 H10K 0.9800 . ?
C101 H10L 0.9800 . ?
N101 C102 1.130(7) . ?
C102 C103 1.449(7) . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
N102 C104 1.141(8) . ?
C118 C119 1.444(11) . ?
C119 H11G 0.9800 . ?
C119 H11H 0.9800 . ?
C119 H11I 0.9800 . ?
C104 C105 1.447(8) . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C120 C121 1.437(11) . ?
C121 H12A 0.9800 . ?
C121 H12B 0.9800 . ?
C121 H12C 0.9800 . ?
C106 C107 1.446(11) . ?
C107 H10A 0.9800 . ?
C107 H10B 0.9800 . ?
C107 H10C 0.9800 . ?
C114 C115 1.441(12) . ?
C115 H11D 0.9800 . ?
C115 H11E 0.9800 . ?
C115 H11F 0.9800 . ?
C113 C112 1.444(16) . ?
C113 H11J 0.9800 . ?
C113 H11K 0.9800 . ?
C113 H11L 0.9800 . ?
C116 C117 1.440(12) . ?
C117 H11M 0.9800 . ?
C117 H11N 0.9800 . ?
C117 H11O 0.9800 . ?
C108 C109 1.439(13) . ?
C109 H10M 0.9800 . ?
C109 H10N 0.9800 . ?
C109 H10O 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 C31 131.78(17) . . ?
N1 Fe1 C30 157.31(16) . . ?
C31 Fe1 C30 39.91(17) . . ?
N1 Fe1 C29 120.76(16) . . ?
C31 Fe1 C29 66.93(17) . . ?
C30 Fe1 C29 39.99(16) . . ?
N1 Fe1 C28 90.90(16) . . ?
C31 Fe1 C28 66.36(16) . . ?
C30 Fe1 C28 66.41(17) . . ?
C29 Fe1 C28 39.32(17) . . ?
N1 Fe1 C27 95.75(16) . . ?
C31 Fe1 C27 39.62(16) . . ?
C30 Fe1 C27 67.13(17) . . ?
C29 Fe1 C27 67.23(17) . . ?
C28 Fe1 C27 40.08(17) . . ?
N1 Fe1 P2 93.24(12) . . ?
C31 Fe1 P2 134.96(13) . . ?
C30 Fe1 P2 98.21(13) . . ?
C29 Fe1 P2 90.91(13) . . ?
C28 Fe1 P2 119.88(13) . . ?
C27 Fe1 P2 157.98(13) . . ?
N1 Fe1 P1 86.59(11) . . ?
C31 Fe1 P1 96.98(12) . . ?
C30 Fe1 P1 113.69(12) . . ?
C29 Fe1 P1 152.60(12) . . ?
C28 Fe1 P1 154.63(13) . . ?
C27 Fe1 P1 115.06(12) . . ?
P2 Fe1 P1 85.48(4) . . ?
C2 C1 P1 105.6(3) . . ?
C2 C1 H1A 110.6 . . ?
P1 C1 H1A 110.6 . . ?
C2 C1 H1B 110.6 . . ?
P1 C1 H1B 110.6 . . ?
H1A C1 H1B 108.8 . . ?
C1 C2 P2 109.0(3) . . ?
C1 C2 H2A 109.9 . . ?
P2 C2 H2A 109.9 . . ?
C1 C2 H2B 109.9 . . ?
P2 C2 H2B 109.9 . . ?
H2A C2 H2B 108.3 . . ?
C3 P1 C9 102.0(2) . . ?
C3 P1 C1 105.5(2) . . ?
C9 P1 C1 101.5(2) . . ?
C3 P1 Fe1 117.58(14) . . ?
C9 P1 Fe1 122.34(16) . . ?
C1 P1 Fe1 105.73(14) . . ?
C8 C3 C4 119.2(4) . . ?
C8 C3 P1 123.1(4) . . ?
C4 C3 P1 117.6(4) . . ?
C5 C4 C3 120.4(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C6 C5 C4 120.6(5) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.1(5) . . ?
C5 C6 H6 120.4 . . ?
C7 C6 H6 120.4 . . ?
C6 C7 C8 120.6(5) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 120.0(5) . . ?
C3 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C14 C9 C10 120.0(4) . . ?
C14 C9 P1 118.4(3) . . ?
C10 C9 P1 121.6(3) . . ?
C11 C10 C9 120.5(4) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C12 C11 C10 119.5(5) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
C13 C12 C11 120.2(4) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 121.0(5) . . ?
C12 C13 H13 119.5 . . ?
C14 C13 H13 119.5 . . ?
C9 C14 C13 118.8(5) . . ?
C9 C14 H14 120.6 . . ?
C13 C14 H14 120.6 . . ?
C15 P2 C21 102.3(2) . . ?
C15 P2 C2 105.7(2) . . ?
C21 P2 C2 104.48(19) . . ?
C15 P2 Fe1 116.03(14) . . ?
C21 P2 Fe1 117.54(15) . . ?
C2 P2 Fe1 109.62(14) . . ?
C20 C15 C16 119.1(4) . . ?
C20 C15 P2 122.1(3) . . ?
C16 C15 P2 118.7(3) . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.3(4) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C19 C18 C17 119.6(4) . . ?
C19 C18 H18 120.2 . . ?
C17 C18 H18 120.2 . . ?
C18 C19 C20 120.3(5) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.5(4) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C22 C21 C26 119.3(4) . . ?
C22 C21 P2 121.0(3) . . ?
C26 C21 P2 119.6(3) . . ?
C21 C22 C23 120.2(4) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C24 C23 C22 120.3(4) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.4(4) . . ?
C23 C24 H24 120.3 . . ?
C25 C24 H24 120.3 . . ?
C26 C25 C24 120.9(4) . . ?
C26 C25 H25 119.6 . . ?
C24 C25 H25 119.6 . . ?
C25 C26 C21 119.9(4) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C31 C27 C28 105.6(4) . . ?
C31 C27 Si1 127.6(3) . . ?
C28 C27 Si1 126.1(3) . . ?
C31 C27 Fe1 68.5(2) . . ?
C28 C27 Fe1 69.2(2) . . ?
Si1 C27 Fe1 134.2(2) . . ?
C29 C28 C27 109.6(4) . . ?
C29 C28 Fe1 70.3(2) . . ?
C27 C28 Fe1 70.8(2) . . ?
C29 C28 H28 125.2 . . ?
C27 C28 H28 125.2 . . ?
Fe1 C28 H28 125.3 . . ?
C28 C29 C30 107.4(4) . . ?
C28 C29 Fe1 70.4(2) . . ?
C30 C29 Fe1 69.5(2) . . ?
C28 C29 H29 126.3 . . ?
C30 C29 H29 126.3 . . ?
Fe1 C29 H29 125.4 . . ?
C31 C30 C29 107.8(4) . . ?
C31 C30 Fe1 69.8(2) . . ?
C29 C30 Fe1 70.5(2) . . ?
C31 C30 H30 126.1 . . ?
C29 C30 H30 126.1 . . ?
Fe1 C30 H30 125.1 . . ?
C30 C31 C27 109.7(4) . . ?
C30 C31 Fe1 70.3(2) . . ?
C27 C31 Fe1 71.9(2) . . ?
C30 C31 H31 125.2 . . ?
C27 C31 H31 125.2 . . ?
Fe1 C31 H31 124.3 . . ?
C33 Si1 C32 110.6(2) . . ?
C33 Si1 C34 106.9(2) . . ?
C32 Si1 C34 111.2(2) . . ?
C33 Si1 C27 115.7(2) . . ?
C32 Si1 C27 106.1(2) . . ?
C34 Si1 C27 106.2(2) . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 N1 Fe1 176.0(4) . . ?
N1 C35 C36 177.9(5) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 Fe2 C66 160.58(15) . . ?
N2 Fe2 C65 126.65(17) . . ?
C66 Fe2 C65 39.83(18) . . ?
N2 Fe2 C64 94.76(17) . . ?
C66 Fe2 C64 66.48(16) . . ?
C65 Fe2 C64 39.38(17) . . ?
N2 Fe2 C67 129.02(16) . . ?
C66 Fe2 C67 39.95(17) . . ?
C65 Fe2 C67 66.44(17) . . ?
C64 Fe2 C67 65.88(17) . . ?
N2 Fe2 C63 95.28(16) . . ?
C66 Fe2 C63 67.28(16) . . ?
C65 Fe2 C63 67.00(16) . . ?
C64 Fe2 C63 39.79(18) . . ?
C67 Fe2 C63 39.47(16) . . ?
N2 Fe2 P4 88.02(11) . . ?
C66 Fe2 P4 103.68(12) . . ?
C65 Fe2 P4 89.60(12) . . ?
C64 Fe2 P4 113.31(13) . . ?
C67 Fe2 P4 142.77(13) . . ?
C63 Fe2 P4 153.03(13) . . ?
N2 Fe2 P3 91.93(12) . . ?
C66 Fe2 P3 104.09(13) . . ?
C65 Fe2 P3 141.05(13) . . ?
C64 Fe2 P3 159.43(13) . . ?
C67 Fe2 P3 94.93(13) . . ?
C63 Fe2 P3 120.22(13) . . ?
P4 Fe2 P3 86.31(4) . . ?
C38 C37 P3 108.6(3) . . ?
C38 C37 H37A 110.0 . . ?
P3 C37 H37A 110.0 . . ?
C38 C37 H37B 110.0 . . ?
P3 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
C37 C38 P4 108.7(3) . . ?
C37 C38 H38A 109.9 . . ?
P4 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
P4 C38 H38B 109.9 . . ?
H38A C38 H38B 108.3 . . ?
C39 P3 C37 103.6(2) . . ?
C39 P3 C45 101.2(2) . . ?
C37 P3 C45 102.97(19) . . ?
C39 P3 Fe2 116.35(15) . . ?
C37 P3 Fe2 108.56(15) . . ?
C45 P3 Fe2 122.03(14) . . ?
C40 C39 C44 118.1(5) . . ?
C40 C39 P3 117.0(3) . . ?
C44 C39 P3 124.6(4) . . ?
C39 C40 C41 121.1(5) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 120.3(5) . . ?
C42 C41 H41 119.8 . . ?
C40 C41 H41 119.8 . . ?
C43 C42 C41 118.8(5) . . ?
C43 C42 H42 120.6 . . ?
C41 C42 H42 120.6 . . ?
C42 C43 C44 120.9(5) . . ?
C42 C43 H43 119.5 . . ?
C44 C43 H43 119.5 . . ?
C43 C44 C39 120.8(5) . . ?
C43 C44 H44 119.6 . . ?
C39 C44 H44 119.6 . . ?
C50 C45 C46 118.9(4) . . ?
C50 C45 P3 123.1(4) . . ?
C46 C45 P3 117.9(3) . . ?
C47 C46 C45 120.6(4) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 120.3(4) . . ?
C46 C47 H47 119.9 . . ?
C48 C47 H47 119.9 . . ?
C49 C48 C47 119.1(4) . . ?
C49 C48 H48 120.4 . . ?
C47 C48 H48 120.4 . . ?
C48 C49 C50 120.6(5) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C45 C50 C49 120.5(5) . . ?
C45 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C51 P4 C38 103.6(2) . . ?
C51 P4 C57 102.2(2) . . ?
C38 P4 C57 104.2(2) . . ?
C51 P4 Fe2 116.91(14) . . ?
C38 P4 Fe2 108.80(15) . . ?
C57 P4 Fe2 119.34(13) . . ?
C56 C51 C52 119.5(4) . . ?
C56 C51 P4 119.2(3) . . ?
C52 C51 P4 121.2(3) . . ?
C53 C52 C51 120.0(4) . . ?
C53 C52 H52 120.0 . . ?
C51 C52 H52 120.0 . . ?
C52 C53 C54 120.2(4) . . ?
C52 C53 H53 119.9 . . ?
C54 C53 H53 119.9 . . ?
C53 C54 C55 119.7(4) . . ?
C53 C54 H54 120.1 . . ?
C55 C54 H54 120.1 . . ?
C56 C55 C54 120.2(4) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 120.4(4) . . ?
C55 C56 H56 119.8 . . ?
C51 C56 H56 119.8 . . ?
C58 C57 C62 118.1(4) . . ?
C58 C57 P4 121.5(3) . . ?
C62 C57 P4 120.4(3) . . ?
C59 C58 C57 121.9(5) . . ?
C59 C58 H58 119.1 . . ?
C57 C58 H58 119.1 . . ?
C58 C59 C60 119.7(5) . . ?
C58 C59 H59 120.2 . . ?
C60 C59 H59 120.2 . . ?
C59 C60 C61 119.7(5) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 120.0(5) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C57 C62 C61 120.6(5) . . ?
C57 C62 H62 119.7 . . ?
C61 C62 H62 119.7 . . ?
C67 C63 C64 105.4(4) . . ?
C67 C63 Si2 130.2(3) . . ?
C64 C63 Si2 122.9(3) . . ?
C67 C63 Fe2 69.1(2) . . ?
C64 C63 Fe2 68.8(2) . . ?
Si2 C63 Fe2 137.1(2) . . ?
C65 C64 C63 109.8(4) . . ?
C65 C64 Fe2 70.2(2) . . ?
C63 C64 Fe2 71.4(2) . . ?
C65 C64 H64 125.1 . . ?
C63 C64 H64 125.1 . . ?
Fe2 C64 H64 124.9 . . ?
C64 C65 C66 107.9(4) . . ?
C64 C65 Fe2 70.4(3) . . ?
C66 C65 Fe2 69.7(2) . . ?
C64 C65 H65 126.1 . . ?
C66 C65 H65 126.1 . . ?
Fe2 C65 H65 125.4 . . ?
C65 C66 C67 107.4(4) . . ?
C65 C66 Fe2 70.5(2) . . ?
C67 C66 Fe2 70.7(2) . . ?
C65 C66 H66 126.3 . . ?
C67 C66 H66 126.3 . . ?
Fe2 C66 H66 124.1 . . ?
C66 C67 C63 109.6(4) . . ?
C66 C67 Fe2 69.4(2) . . ?
C63 C67 Fe2 71.4(2) . . ?
C66 C67 H67 125.2 . . ?
C63 C67 H67 125.2 . . ?
Fe2 C67 H67 125.6 . . ?
C69 Si2 C68 109.8(3) . . ?
C69 Si2 C70 108.9(3) . . ?
C68 Si2 C70 108.9(2) . . ?
C69 Si2 C63 108.4(2) . . ?
C68 Si2 C63 114.3(2) . . ?
C70 Si2 C63 106.5(2) . . ?
Si2 C68 H68A 109.5 . . ?
Si2 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
Si2 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
Si2 C69 H69A 109.5 . . ?
Si2 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
Si2 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
Si2 C70 H70A 109.5 . . ?
Si2 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
Si2 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C71 N2 Fe2 175.2(4) . . ?
N2 C71 C72 178.1(6) . . ?
C71 C72 H72A 109.5 . . ?
C71 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C71 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N100 C100 C101 178.0(8) . . ?
C100 C101 H10J 109.5 . . ?
C100 C101 H10K 109.5 . . ?
H10J C101 H10K 109.5 . . ?
C100 C101 H10L 109.5 . . ?
H10J C101 H10L 109.5 . . ?
H10K C101 H10L 109.5 . . ?
N101 C102 C103 178.3(7) . . ?
C102 C103 H10G 109.5 . . ?
C102 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C102 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
N109 C118 C119 176.8(14) . . ?
C118 C119 H11G 109.5 . . ?
C118 C119 H11H 109.5 . . ?
H11G C119 H11H 109.5 . . ?
C118 C119 H11I 109.5 . . ?
H11G C119 H11I 109.5 . . ?
H11H C119 H11I 109.5 . . ?
N102 C104 C105 179.1(9) . . ?
C104 C105 H10D 109.5 . . ?
C104 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C104 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
N110 C120 C121 179.1(17) . . ?
N103 C106 C107 177.3(15) . . ?
N107 C114 C115 178(2) . . ?
C114 C115 H11D 109.5 . . ?
C114 C115 H11E 109.5 . . ?
H11D C115 H11E 109.5 . . ?
C114 C115 H11F 109.5 . . ?
H11D C115 H11F 109.5 . . ?
H11E C115 H11F 109.5 . . ?
N105 C110 C111 174.4(18) . . ?
C112 C113 H11J 109.5 . . ?
C112 C113 H11K 109.5 . . ?
H11J C113 H11K 109.5 . . ?
C112 C113 H11L 109.5 . . ?
H11J C113 H11L 109.5 . . ?
H11K C113 H11L 109.5 . . ?
N106 C112 C113 177(2) . . ?
N108 C116 C117 176(2) . . ?
N104 C108 C109 172(3) . . ?
C108 C109 H10M 109.5 . . ?
C108 C109 H10N 109.5 . . ?
H10M C109 H10N 109.5 . . ?
C108 C109 H10O 109.5 . . ?
H10M C109 H10O 109.5 . . ?
H10N C109 H10O 109.5 . . ?

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 C1 C2 P2 47.3(3) . . . . ?
C2 C1 P1 C3 -177.8(3) . . . . ?
C2 C1 P1 C9 76.1(3) . . . . ?
C2 C1 P1 Fe1 -52.5(3) . . . . ?
N1 Fe1 P1 C3 54.1(2) . . . . ?
C31 Fe1 P1 C3 -77.6(2) . . . . ?
C30 Fe1 P1 C3 -115.4(2) . . . . ?
C29 Fe1 P1 C3 -129.2(3) . . . . ?
C28 Fe1 P1 C3 -30.8(3) . . . . ?
C27 Fe1 P1 C3 -40.7(2) . . . . ?
P2 Fe1 P1 C3 147.60(17) . . . . ?
N1 Fe1 P1 C9 -178.4(2) . . . . ?
C31 Fe1 P1 C9 49.9(2) . . . . ?
C30 Fe1 P1 C9 12.1(2) . . . . ?
C29 Fe1 P1 C9 -1.6(3) . . . . ?
C28 Fe1 P1 C9 96.7(3) . . . . ?
C27 Fe1 P1 C9 86.9(2) . . . . ?
P2 Fe1 P1 C9 -84.86(18) . . . . ?
N1 Fe1 P1 C1 -63.31(18) . . . . ?
C31 Fe1 P1 C1 165.01(19) . . . . ?
C30 Fe1 P1 C1 127.2(2) . . . . ?
C29 Fe1 P1 C1 113.4(3) . . . . ?
C28 Fe1 P1 C1 -148.2(3) . . . . ?
C27 Fe1 P1 C1 -158.07(19) . . . . ?
P2 Fe1 P1 C1 30.22(15) . . . . ?
C9 P1 C3 C8 130.3(4) . . . . ?
C1 P1 C3 C8 24.6(4) . . . . ?
Fe1 P1 C3 C8 -93.0(4) . . . . ?
C9 P1 C3 C4 -53.4(4) . . . . ?
C1 P1 C3 C4 -159.2(3) . . . . ?
Fe1 P1 C3 C4 83.3(4) . . . . ?
C8 C3 C4 C5 -0.4(7) . . . . ?
P1 C3 C4 C5 -176.8(4) . . . . ?
C3 C4 C5 C6 -0.1(8) . . . . ?
C4 C5 C6 C7 0.4(9) . . . . ?
C5 C6 C7 C8 -0.2(9) . . . . ?
C4 C3 C8 C7 0.5(7) . . . . ?
P1 C3 C8 C7 176.8(4) . . . . ?
C6 C7 C8 C3 -0.2(8) . . . . ?
C3 P1 C9 C14 -53.6(4) . . . . ?
C1 P1 C9 C14 55.2(4) . . . . ?
Fe1 P1 C9 C14 172.4(3) . . . . ?
C3 P1 C9 C10 129.6(4) . . . . ?
C1 P1 C9 C10 -121.6(4) . . . . ?
Fe1 P1 C9 C10 -4.5(5) . . . . ?
C14 C9 C10 C11 -0.4(7) . . . . ?
P1 C9 C10 C11 176.4(4) . . . . ?
C9 C10 C11 C12 0.4(7) . . . . ?
C10 C11 C12 C13 0.5(8) . . . . ?
C11 C12 C13 C14 -1.5(8) . . . . ?
C10 C9 C14 C13 -0.6(7) . . . . ?
P1 C9 C14 C13 -177.5(4) . . . . ?
C12 C13 C14 C9 1.6(8) . . . . ?
C1 C2 P2 C15 101.8(3) . . . . ?
C1 C2 P2 C21 -150.7(3) . . . . ?
C1 C2 P2 Fe1 -23.9(3) . . . . ?
N1 Fe1 P2 C15 -40.0(2) . . . . ?
C31 Fe1 P2 C15 138.4(2) . . . . ?
C30 Fe1 P2 C15 120.4(2) . . . . ?
C29 Fe1 P2 C15 80.9(2) . . . . ?
C28 Fe1 P2 C15 52.9(2) . . . . ?
C27 Fe1 P2 C15 74.1(3) . . . . ?
P1 Fe1 P2 C15 -126.28(17) . . . . ?
N1 Fe1 P2 C21 -161.36(19) . . . . ?
C31 Fe1 P2 C21 17.0(2) . . . . ?
C30 Fe1 P2 C21 -0.99(19) . . . . ?
C29 Fe1 P2 C21 -40.48(19) . . . . ?
C28 Fe1 P2 C21 -68.5(2) . . . . ?
C27 Fe1 P2 C21 -47.3(3) . . . . ?
P1 Fe1 P2 C21 112.32(15) . . . . ?
N1 Fe1 P2 C2 79.61(18) . . . . ?
C31 Fe1 P2 C2 -102.1(2) . . . . ?
C30 Fe1 P2 C2 -120.02(18) . . . . ?
C29 Fe1 P2 C2 -159.51(18) . . . . ?
C28 Fe1 P2 C2 172.52(19) . . . . ?
C27 Fe1 P2 C2 -166.3(3) . . . . ?
P1 Fe1 P2 C2 -6.71(14) . . . . ?
C21 P2 C15 C20 -69.4(4) . . . . ?
C2 P2 C15 C20 39.6(4) . . . . ?
Fe1 P2 C15 C20 161.3(3) . . . . ?
C21 P2 C15 C16 107.0(4) . . . . ?
C2 P2 C15 C16 -144.0(4) . . . . ?
Fe1 P2 C15 C16 -22.3(4) . . . . ?
C20 C15 C16 C17 0.8(7) . . . . ?
P2 C15 C16 C17 -175.7(4) . . . . ?
C15 C16 C17 C18 -1.1(7) . . . . ?
C16 C17 C18 C19 -0.2(8) . . . . ?
C17 C18 C19 C20 1.8(8) . . . . ?
C18 C19 C20 C15 -2.1(8) . . . . ?
C16 C15 C20 C19 0.8(7) . . . . ?
P2 C15 C20 C19 177.2(4) . . . . ?
C15 P2 C21 C22 -24.6(4) . . . . ?
C2 P2 C21 C22 -134.6(4) . . . . ?
Fe1 P2 C21 C22 103.6(4) . . . . ?
C15 P2 C21 C26 159.4(4) . . . . ?
C2 P2 C21 C26 49.4(4) . . . . ?
Fe1 P2 C21 C26 -72.4(4) . . . . ?
C26 C21 C22 C23 -1.3(7) . . . . ?
P2 C21 C22 C23 -177.4(4) . . . . ?
C21 C22 C23 C24 0.1(7) . . . . ?
C22 C23 C24 C25 1.1(7) . . . . ?
C23 C24 C25 C26 -1.2(7) . . . . ?
C24 C25 C26 C21 0.0(7) . . . . ?
C22 C21 C26 C25 1.2(7) . . . . ?
P2 C21 C26 C25 177.3(4) . . . . ?
N1 Fe1 C27 C31 -158.2(3) . . . . ?
C30 Fe1 C27 C31 37.3(3) . . . . ?
C29 Fe1 C27 C31 80.8(3) . . . . ?
C28 Fe1 C27 C31 117.3(4) . . . . ?
P2 Fe1 C27 C31 88.2(4) . . . . ?
P1 Fe1 C27 C31 -69.2(3) . . . . ?
N1 Fe1 C27 C28 84.5(3) . . . . ?
C31 Fe1 C27 C28 -117.3(4) . . . . ?
C30 Fe1 C27 C28 -80.0(3) . . . . ?
C29 Fe1 C27 C28 -36.5(2) . . . . ?
P2 Fe1 C27 C28 -29.1(4) . . . . ?
P1 Fe1 C27 C28 173.5(2) . . . . ?
N1 Fe1 C27 Si1 -36.1(3) . . . . ?
C31 Fe1 C27 Si1 122.1(4) . . . . ?
C30 Fe1 C27 Si1 159.4(3) . . . . ?
C29 Fe1 C27 Si1 -157.1(3) . . . . ?
C28 Fe1 C27 Si1 -120.6(4) . . . . ?
P2 Fe1 C27 Si1 -149.67(19) . . . . ?
P1 Fe1 C27 Si1 52.9(3) . . . . ?
C31 C27 C28 C29 0.6(5) . . . . ?
Si1 C27 C28 C29 -170.0(3) . . . . ?
Fe1 C27 C28 C29 59.8(3) . . . . ?
C31 C27 C28 Fe1 -59.1(3) . . . . ?
Si1 C27 C28 Fe1 130.2(3) . . . . ?
N1 Fe1 C28 C29 142.0(3) . . . . ?
C31 Fe1 C28 C29 -81.9(3) . . . . ?
C30 Fe1 C28 C29 -38.2(2) . . . . ?
C27 Fe1 C28 C29 -120.1(3) . . . . ?
P2 Fe1 C28 C29 47.7(3) . . . . ?
P1 Fe1 C28 C29 -134.1(3) . . . . ?
N1 Fe1 C28 C27 -97.9(3) . . . . ?
C31 Fe1 C28 C27 38.2(2) . . . . ?
C30 Fe1 C28 C27 82.0(3) . . . . ?
C29 Fe1 C28 C27 120.1(3) . . . . ?
P2 Fe1 C28 C27 167.9(2) . . . . ?
P1 Fe1 C28 C27 -13.9(4) . . . . ?
C27 C28 C29 C30 -0.2(5) . . . . ?
Fe1 C28 C29 C30 59.9(3) . . . . ?
C27 C28 C29 Fe1 -60.1(3) . . . . ?
N1 Fe1 C29 C28 -45.8(3) . . . . ?
C31 Fe1 C29 C28 80.3(3) . . . . ?
C30 Fe1 C29 C28 118.2(4) . . . . ?
C27 Fe1 C29 C28 37.2(2) . . . . ?
P2 Fe1 C29 C28 -140.1(2) . . . . ?
P1 Fe1 C29 C28 138.0(3) . . . . ?
N1 Fe1 C29 C30 -164.0(2) . . . . ?
C31 Fe1 C29 C30 -37.9(3) . . . . ?
C28 Fe1 C29 C30 -118.2(4) . . . . ?
C27 Fe1 C29 C30 -81.0(3) . . . . ?
P2 Fe1 C29 C30 101.7(2) . . . . ?
P1 Fe1 C29 C30 19.8(4) . . . . ?
C28 C29 C30 C31 -0.3(5) . . . . ?
Fe1 C29 C30 C31 60.2(3) . . . . ?
C28 C29 C30 Fe1 -60.5(3) . . . . ?
N1 Fe1 C30 C31 -80.3(5) . . . . ?
C29 Fe1 C30 C31 -118.3(4) . . . . ?
C28 Fe1 C30 C31 -80.8(3) . . . . ?
C27 Fe1 C30 C31 -37.0(2) . . . . ?
P2 Fe1 C30 C31 160.1(2) . . . . ?
P1 Fe1 C30 C31 71.5(3) . . . . ?
N1 Fe1 C30 C29 38.0(5) . . . . ?
C31 Fe1 C30 C29 118.3(4) . . . . ?
C28 Fe1 C30 C29 37.5(3) . . . . ?
C27 Fe1 C30 C29 81.3(3) . . . . ?
P2 Fe1 C30 C29 -81.6(2) . . . . ?
P1 Fe1 C30 C29 -170.2(2) . . . . ?
C29 C30 C31 C27 0.7(5) . . . . ?
Fe1 C30 C31 C27 61.4(3) . . . . ?
C29 C30 C31 Fe1 -60.6(3) . . . . ?
C28 C27 C31 C30 -0.8(5) . . . . ?
Si1 C27 C31 C30 169.6(3) . . . . ?
Fe1 C27 C31 C30 -60.4(3) . . . . ?
C28 C27 C31 Fe1 59.6(3) . . . . ?
Si1 C27 C31 Fe1 -130.0(4) . . . . ?
N1 Fe1 C31 C30 149.3(2) . . . . ?
C29 Fe1 C31 C30 37.9(2) . . . . ?
C28 Fe1 C31 C30 80.9(3) . . . . ?
C27 Fe1 C31 C30 119.6(4) . . . . ?
P2 Fe1 C31 C30 -28.4(3) . . . . ?
P1 Fe1 C31 C30 -119.0(2) . . . . ?
N1 Fe1 C31 C27 29.7(3) . . . . ?
C30 Fe1 C31 C27 -119.6(4) . . . . ?
C29 Fe1 C31 C27 -81.7(3) . . . . ?
C28 Fe1 C31 C27 -38.7(3) . . . . ?
P2 Fe1 C31 C27 -148.0(2) . . . . ?
P1 Fe1 C31 C27 121.4(2) . . . . ?
C31 C27 Si1 C33 107.3(4) . . . . ?
C28 C27 Si1 C33 -84.0(4) . . . . ?
Fe1 C27 Si1 C33 11.4(4) . . . . ?
C31 C27 Si1 C32 -15.8(5) . . . . ?
C28 C27 Si1 C32 152.8(4) . . . . ?
Fe1 C27 Si1 C32 -111.7(3) . . . . ?
C31 C27 Si1 C34 -134.3(4) . . . . ?
C28 C27 Si1 C34 34.3(4) . . . . ?
Fe1 C27 Si1 C34 129.8(3) . . . . ?
P3 C37 C38 P4 -47.1(4) . . . . ?
C38 C37 P3 C39 -87.6(3) . . . . ?
C38 C37 P3 C45 167.2(3) . . . . ?
C38 C37 P3 Fe2 36.6(3) . . . . ?
N2 Fe2 P3 C39 18.01(19) . . . . ?
C66 Fe2 P3 C39 -150.9(2) . . . . ?
C65 Fe2 P3 C39 -169.3(2) . . . . ?
C64 Fe2 P3 C39 -91.0(4) . . . . ?
C67 Fe2 P3 C39 -111.4(2) . . . . ?
C63 Fe2 P3 C39 -79.2(2) . . . . ?
P4 Fe2 P3 C39 105.90(16) . . . . ?
N2 Fe2 P3 C37 -98.23(19) . . . . ?
C66 Fe2 P3 C37 92.8(2) . . . . ?
C65 Fe2 P3 C37 74.4(3) . . . . ?
C64 Fe2 P3 C37 152.7(4) . . . . ?
C67 Fe2 P3 C37 132.3(2) . . . . ?
C63 Fe2 P3 C37 164.5(2) . . . . ?
P4 Fe2 P3 C37 -10.34(16) . . . . ?
N2 Fe2 P3 C45 142.5(2) . . . . ?
C66 Fe2 P3 C45 -26.4(2) . . . . ?
C65 Fe2 P3 C45 -44.8(3) . . . . ?
C64 Fe2 P3 C45 33.4(4) . . . . ?
C67 Fe2 P3 C45 13.0(2) . . . . ?
C63 Fe2 P3 C45 45.2(2) . . . . ?
P4 Fe2 P3 C45 -129.63(17) . . . . ?
C37 P3 C39 C40 170.7(4) . . . . ?
C45 P3 C39 C40 -82.8(4) . . . . ?
Fe2 P3 C39 C40 51.8(5) . . . . ?
C37 P3 C39 C44 -15.1(5) . . . . ?
C45 P3 C39 C44 91.3(5) . . . . ?
Fe2 P3 C39 C44 -134.1(4) . . . . ?
C44 C39 C40 C41 -1.5(9) . . . . ?
P3 C39 C40 C41 173.0(5) . . . . ?
C39 C40 C41 C42 2.1(11) . . . . ?
C40 C41 C42 C43 -2.0(11) . . . . ?
C41 C42 C43 C44 1.6(11) . . . . ?
C42 C43 C44 C39 -1.1(11) . . . . ?
C40 C39 C44 C43 1.0(9) . . . . ?
P3 C39 C44 C43 -173.0(5) . . . . ?
C39 P3 C45 C50 -4.0(4) . . . . ?
C37 P3 C45 C50 102.9(4) . . . . ?
Fe2 P3 C45 C50 -135.2(3) . . . . ?
C39 P3 C45 C46 176.7(3) . . . . ?
C37 P3 C45 C46 -76.4(4) . . . . ?
Fe2 P3 C45 C46 45.6(4) . . . . ?
C50 C45 C46 C47 2.0(6) . . . . ?
P3 C45 C46 C47 -178.7(3) . . . . ?
C45 C46 C47 C48 -1.1(6) . . . . ?
C46 C47 C48 C49 -0.4(6) . . . . ?
C47 C48 C49 C50 0.9(7) . . . . ?
C46 C45 C50 C49 -1.5(6) . . . . ?
P3 C45 C50 C49 179.3(3) . . . . ?
C48 C49 C50 C45 0.0(7) . . . . ?
C37 C38 P4 C51 163.8(3) . . . . ?
C37 C38 P4 C57 -89.5(3) . . . . ?
C37 C38 P4 Fe2 38.8(3) . . . . ?
N2 Fe2 P4 C51 -37.6(2) . . . . ?
C66 Fe2 P4 C51 126.7(2) . . . . ?
C65 Fe2 P4 C51 89.1(2) . . . . ?
C64 Fe2 P4 C51 56.7(2) . . . . ?
C67 Fe2 P4 C51 137.0(3) . . . . ?
C63 Fe2 P4 C51 60.1(3) . . . . ?
P3 Fe2 P4 C51 -129.68(17) . . . . ?
N2 Fe2 P4 C38 79.2(2) . . . . ?
C66 Fe2 P4 C38 -116.4(2) . . . . ?
C65 Fe2 P4 C38 -154.1(2) . . . . ?
C64 Fe2 P4 C38 173.6(2) . . . . ?
C67 Fe2 P4 C38 -106.1(3) . . . . ?
C63 Fe2 P4 C38 177.0(3) . . . . ?
P3 Fe2 P4 C38 -12.83(16) . . . . ?
N2 Fe2 P4 C57 -161.5(2) . . . . ?
C66 Fe2 P4 C57 2.8(2) . . . . ?
C65 Fe2 P4 C57 -34.8(2) . . . . ?
C64 Fe2 P4 C57 -67.2(2) . . . . ?
C67 Fe2 P4 C57 13.1(3) . . . . ?
C63 Fe2 P4 C57 -63.8(3) . . . . ?
P3 Fe2 P4 C57 106.39(16) . . . . ?
C38 P4 C51 C56 -154.6(4) . . . . ?
C57 P4 C51 C56 97.3(4) . . . . ?
Fe2 P4 C51 C56 -34.9(4) . . . . ?
C38 P4 C51 C52 27.9(4) . . . . ?
C57 P4 C51 C52 -80.2(4) . . . . ?
Fe2 P4 C51 C52 147.6(3) . . . . ?
C56 C51 C52 C53 0.8(7) . . . . ?
P4 C51 C52 C53 178.3(4) . . . . ?
C51 C52 C53 C54 -0.6(7) . . . . ?
C52 C53 C54 C55 0.4(7) . . . . ?
C53 C54 C55 C56 -0.5(7) . . . . ?
C54 C55 C56 C51 0.7(7) . . . . ?
C52 C51 C56 C55 -0.9(7) . . . . ?
P4 C51 C56 C55 -178.4(4) . . . . ?
C51 P4 C57 C58 -11.5(4) . . . . ?
C38 P4 C57 C58 -119.2(4) . . . . ?
Fe2 P4 C57 C58 119.3(3) . . . . ?
C51 P4 C57 C62 169.0(3) . . . . ?
C38 P4 C57 C62 61.3(4) . . . . ?
Fe2 P4 C57 C62 -60.2(4) . . . . ?
C62 C57 C58 C59 -0.1(6) . . . . ?
P4 C57 C58 C59 -179.6(3) . . . . ?
C57 C58 C59 C60 -1.4(7) . . . . ?
C58 C59 C60 C61 1.2(7) . . . . ?
C59 C60 C61 C62 0.5(7) . . . . ?
C58 C57 C62 C61 1.8(6) . . . . ?
P4 C57 C62 C61 -178.7(3) . . . . ?
C60 C61 C62 C57 -2.0(7) . . . . ?
N2 Fe2 C63 C67 -151.9(3) . . . . ?
C66 Fe2 C63 C67 37.0(3) . . . . ?
C65 Fe2 C63 C67 80.4(3) . . . . ?
C64 Fe2 C63 C67 117.0(4) . . . . ?
P4 Fe2 C63 C67 112.1(3) . . . . ?
P3 Fe2 C63 C67 -56.6(3) . . . . ?
N2 Fe2 C63 C64 91.1(3) . . . . ?
C66 Fe2 C63 C64 -80.0(3) . . . . ?
C65 Fe2 C63 C64 -36.6(3) . . . . ?
C67 Fe2 C63 C64 -117.0(4) . . . . ?
P4 Fe2 C63 C64 -4.9(4) . . . . ?
P3 Fe2 C63 C64 -173.6(2) . . . . ?
N2 Fe2 C63 Si2 -24.8(4) . . . . ?
C66 Fe2 C63 Si2 164.1(4) . . . . ?
C65 Fe2 C63 Si2 -152.6(4) . . . . ?
C64 Fe2 C63 Si2 -115.9(5) . . . . ?
C67 Fe2 C63 Si2 127.1(5) . . . . ?
P4 Fe2 C63 Si2 -120.9(3) . . . . ?
P3 Fe2 C63 Si2 70.5(4) . . . . ?
C67 C63 C64 C65 0.2(4) . . . . ?
Si2 C63 C64 C65 -166.9(3) . . . . ?
Fe2 C63 C64 C65 59.9(3) . . . . ?
C67 C63 C64 Fe2 -59.7(3) . . . . ?
Si2 C63 C64 Fe2 133.2(3) . . . . ?
N2 Fe2 C64 C65 147.4(3) . . . . ?
C66 Fe2 C64 C65 -37.8(3) . . . . ?
C67 Fe2 C64 C65 -81.7(3) . . . . ?
C63 Fe2 C64 C65 -120.0(4) . . . . ?
P4 Fe2 C64 C65 57.5(3) . . . . ?
P3 Fe2 C64 C65 -104.0(4) . . . . ?
N2 Fe2 C64 C63 -92.5(3) . . . . ?
C66 Fe2 C64 C63 82.2(3) . . . . ?
C65 Fe2 C64 C63 120.0(4) . . . . ?
C67 Fe2 C64 C63 38.4(2) . . . . ?
P4 Fe2 C64 C63 177.6(2) . . . . ?
P3 Fe2 C64 C63 16.0(5) . . . . ?
C63 C64 C65 C66 -0.8(5) . . . . ?
Fe2 C64 C65 C66 59.9(3) . . . . ?
C63 C64 C65 Fe2 -60.7(3) . . . . ?
N2 Fe2 C65 C64 -42.0(3) . . . . ?
C66 Fe2 C65 C64 118.6(4) . . . . ?
C67 Fe2 C65 C64 80.1(3) . . . . ?
C63 Fe2 C65 C64 37.0(3) . . . . ?
P4 Fe2 C65 C64 -129.2(2) . . . . ?
P3 Fe2 C65 C64 147.2(2) . . . . ?
N2 Fe2 C65 C66 -160.6(2) . . . . ?
C64 Fe2 C65 C66 -118.6(4) . . . . ?
C67 Fe2 C65 C66 -38.5(2) . . . . ?
C63 Fe2 C65 C66 -81.6(3) . . . . ?
P4 Fe2 C65 C66 112.2(2) . . . . ?
P3 Fe2 C65 C66 28.6(3) . . . . ?
C64 C65 C66 C67 1.1(5) . . . . ?
Fe2 C65 C66 C67 61.4(3) . . . . ?
C64 C65 C66 Fe2 -60.4(3) . . . . ?
N2 Fe2 C66 C65 53.3(6) . . . . ?
C64 Fe2 C66 C65 37.4(2) . . . . ?
C67 Fe2 C66 C65 117.4(3) . . . . ?
C63 Fe2 C66 C65 80.8(3) . . . . ?
P4 Fe2 C66 C65 -72.4(2) . . . . ?
P3 Fe2 C66 C65 -161.9(2) . . . . ?
N2 Fe2 C66 C67 -64.0(6) . . . . ?
C65 Fe2 C66 C67 -117.4(3) . . . . ?
C64 Fe2 C66 C67 -80.0(3) . . . . ?
C63 Fe2 C66 C67 -36.5(2) . . . . ?
P4 Fe2 C66 C67 170.3(2) . . . . ?
P3 Fe2 C66 C67 80.7(2) . . . . ?
C65 C66 C67 C63 -0.9(5) . . . . ?
Fe2 C66 C67 C63 60.4(3) . . . . ?
C65 C66 C67 Fe2 -61.3(3) . . . . ?
C64 C63 C67 C66 0.4(4) . . . . ?
Si2 C63 C67 C66 166.2(3) . . . . ?
Fe2 C63 C67 C66 -59.1(3) . . . . ?
C64 C63 C67 Fe2 59.5(3) . . . . ?
Si2 C63 C67 Fe2 -134.7(4) . . . . ?
N2 Fe2 C67 C66 157.4(2) . . . . ?
C65 Fe2 C67 C66 38.4(2) . . . . ?
C64 Fe2 C67 C66 81.6(3) . . . . ?
C63 Fe2 C67 C66 120.2(4) . . . . ?
P4 Fe2 C67 C66 -15.7(4) . . . . ?
P3 Fe2 C67 C66 -106.1(2) . . . . ?
N2 Fe2 C67 C63 37.1(3) . . . . ?
C66 Fe2 C67 C63 -120.2(4) . . . . ?
C65 Fe2 C67 C63 -81.9(3) . . . . ?
C64 Fe2 C67 C63 -38.7(3) . . . . ?
P4 Fe2 C67 C63 -136.0(2) . . . . ?
P3 Fe2 C67 C63 133.6(2) . . . . ?
C67 C63 Si2 C69 172.9(4) . . . . ?
C64 C63 Si2 C69 -23.4(4) . . . . ?
Fe2 C63 Si2 C69 70.1(4) . . . . ?
C67 C63 Si2 C68 50.2(5) . . . . ?
C64 C63 Si2 C68 -146.2(4) . . . . ?
Fe2 C63 Si2 C68 -52.6(4) . . . . ?
C67 C63 Si2 C70 -70.1(4) . . . . ?
C64 C63 Si2 C70 93.6(4) . . . . ?
Fe2 C63 Si2 C70 -172.9(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.970
_diffrn_reflns_theta_full        74.78
_diffrn_measured_fraction_theta_full 0.970
_refine_diff_density_max         1.231
_refine_diff_density_min         -1.224
_refine_diff_density_rms         0.111
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4SIP
_database_code_depnum_ccdc_archive 'CCDC 1049731'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;


_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H48 Fe  N P2 Si2, I'
_chemical_formula_sum            'C39 H48 Fe I N P2 Si2'
_chemical_formula_weight         831.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)   '
_symmetry_space_group_name_Hall  P2yb

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

_cell_length_a                   9.6688(4)
_cell_length_b                   22.2994(8)
_cell_length_c                   9.8980(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.5420(10)
_cell_angle_gamma                90.00
_cell_volume                     1941.29(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    8373
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.49

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            RED
_exptl_crystal_size_min          0.07
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_max          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_exptl_absorpt_coefficient_mu    1.356
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            12131
_diffrn_reflns_av_R_equivalents  0.0169
_diffrn_reflns_av_sigmaI/netI    0.0334
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         2.32
_diffrn_reflns_theta_max         27.53
_reflns_number_total             7304
_reflns_number_gt                7151
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer(Allen et al., 2004); PLATON (Spek, 2009)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0254P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.099(8)
_refine_ls_number_reflns         7304
_refine_ls_number_parameters     422
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0219
_refine_ls_wR_factor_ref         0.0521
_refine_ls_wR_factor_gt          0.0519
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.64813(3) 0.574531(14) 0.02740(3) 0.01388(8) Uani 1 1 d . . .
P1 P 0.78733(7) 0.50237(3) -0.01330(7) 0.01543(13) Uani 1 1 d . . .
C1 C 0.9420(3) 0.53745(11) -0.0491(3) 0.0179(5) Uani 1 1 d . . .
H1A H 1.0266 0.5086 -0.0264 0.022 Uiso 1 1 calc R . .
H1B H 0.9042 0.5489 -0.1550 0.022 Uiso 1 1 calc R . .
C2 C 0.9977(3) 0.59248(11) 0.0478(3) 0.0180(5) Uani 1 1 d . . .
H2A H 1.0645 0.6165 0.0154 0.022 Uiso 1 1 calc R . .
H2B H 1.0568 0.5805 0.1525 0.022 Uiso 1 1 calc R . .
C3 C 0.8903(3) 0.44583(11) 0.1263(3) 0.0166(5) Uani 1 1 d . . .
C4 C 0.9070(3) 0.38656(12) 0.0890(3) 0.0204(5) Uani 1 1 d . . .
H4 H 0.8609 0.3742 -0.0119 0.025 Uiso 1 1 calc R . .
C5 C 0.9902(3) 0.34570(12) 0.1982(3) 0.0232(6) Uani 1 1 d . . .
H5 H 1.0016 0.3057 0.1713 0.028 Uiso 1 1 calc R . .
C6 C 1.0567(3) 0.36259(13) 0.3456(3) 0.0235(6) Uani 1 1 d . . .
H6 H 1.1114 0.3341 0.4200 0.028 Uiso 1 1 calc R . .
C7 C 1.0432(3) 0.42132(13) 0.3848(3) 0.0227(6) Uani 1 1 d . . .
H7 H 1.0894 0.4332 0.4860 0.027 Uiso 1 1 calc R . .
C8 C 0.9621(3) 0.46276(12) 0.2758(3) 0.0191(5) Uani 1 1 d . . .
H8 H 0.9552 0.5031 0.3030 0.023 Uiso 1 1 calc R . .
C9 C 0.6922(3) 0.45789(12) -0.1808(3) 0.0205(5) Uani 1 1 d . . .
C10 C 0.5425(3) 0.43914(12) -0.2191(3) 0.0246(6) Uani 1 1 d . . .
H10 H 0.4918 0.4510 -0.1593 0.030 Uiso 1 1 calc R . .
C11 C 0.4666(3) 0.40332(13) -0.3434(3) 0.0307(7) Uani 1 1 d . . .
H11 H 0.3657 0.3902 -0.3670 0.037 Uiso 1 1 calc R . .
C12 C 0.5402(4) 0.38690(14) -0.4328(3) 0.0355(8) Uani 1 1 d . . .
H12 H 0.4895 0.3624 -0.5176 0.043 Uiso 1 1 calc R . .
C13 C 0.6862(4) 0.40619(14) -0.3985(3) 0.0338(8) Uani 1 1 d . . .
H13 H 0.7352 0.3952 -0.4605 0.041 Uiso 1 1 calc R . .
C14 C 0.7632(3) 0.44188(13) -0.2729(3) 0.0281(6) Uani 1 1 d . . .
H14 H 0.8638 0.4552 -0.2504 0.034 Uiso 1 1 calc R . .
P2 P 0.83106(7) 0.63728(3) 0.03136(7) 0.01450(12) Uani 1 1 d . . .
C15 C 0.9232(3) 0.69377(12) 0.1746(3) 0.0172(5) Uani 1 1 d . . .
C16 C 0.9945(3) 0.67431(12) 0.3220(3) 0.0173(5) Uani 1 1 d . . .
H16 H 0.9904 0.6331 0.3446 0.021 Uiso 1 1 calc R . .
C17 C 1.0709(3) 0.71438(13) 0.4353(3) 0.0233(6) Uani 1 1 d . . .
H17 H 1.1181 0.7006 0.5350 0.028 Uiso 1 1 calc R . .
C18 C 1.0789(3) 0.77465(13) 0.4039(3) 0.0241(6) Uani 1 1 d . . .
H18 H 1.1315 0.8021 0.4819 0.029 Uiso 1 1 calc R . .
C19 C 1.0102(3) 0.79464(13) 0.2588(3) 0.0233(6) Uani 1 1 d . . .
H19 H 1.0152 0.8359 0.2371 0.028 Uiso 1 1 calc R . .
C20 C 0.9332(3) 0.75410(12) 0.1438(3) 0.0188(5) Uani 1 1 d . . .
H20 H 0.8875 0.7679 0.0441 0.023 Uiso 1 1 calc R . .
C21 C 0.7776(3) 0.67877(11) -0.1434(3) 0.0169(5) Uani 1 1 d . . .
C22 C 0.6457(3) 0.71307(12) -0.1922(3) 0.0204(5) Uani 1 1 d . . .
H22 H 0.5912 0.7163 -0.1318 0.024 Uiso 1 1 calc R . .
C23 C 0.5922(3) 0.74285(12) -0.3282(3) 0.0231(6) Uani 1 1 d . . .
H23 H 0.5019 0.7662 -0.3602 0.028 Uiso 1 1 calc R . .
C24 C 0.6717(3) 0.73821(13) -0.4167(3) 0.0232(6) Uani 1 1 d . . .
H24 H 0.6373 0.7589 -0.5088 0.028 Uiso 1 1 calc R . .
C25 C 0.8015(3) 0.70326(13) -0.3698(3) 0.0234(6) Uani 1 1 d . . .
H25 H 0.8542 0.6992 -0.4317 0.028 Uiso 1 1 calc R . .
C26 C 0.8558(3) 0.67412(12) -0.2339(3) 0.0199(5) Uani 1 1 d . . .
H26 H 0.9462 0.6510 -0.2023 0.024 Uiso 1 1 calc R . .
C27 C 0.5155(3) 0.62856(12) 0.1072(3) 0.0158(5) Uani 1 1 d . . .
C28 C 0.4349(3) 0.57529(11) 0.0369(2) 0.0163(5) Uani 1 1 d . . .
H28 H 0.3403 0.5755 -0.0479 0.020 Uiso 1 1 calc R . .
C29 C 0.5118(3) 0.52185(12) 0.1078(3) 0.0170(5) Uani 1 1 d . . .
C30 C 0.6501(3) 0.54303(11) 0.2282(3) 0.0175(5) Uani 1 1 d . . .
H30 H 0.7274 0.5182 0.2963 0.021 Uiso 1 1 calc R . .
C31 C 0.6518(3) 0.60620(12) 0.2282(3) 0.0173(5) Uani 1 1 d . . .
H31 H 0.7302 0.6305 0.2970 0.021 Uiso 1 1 calc R . .
Si1 Si 0.43199(8) 0.70515(3) 0.08198(8) 0.01805(14) Uani 1 1 d . . .
C32 C 0.3306(3) 0.70967(14) 0.2079(3) 0.0301(6) Uani 1 1 d . . .
H32A H 0.4040 0.7041 0.3112 0.045 Uiso 1 1 calc R . .
H32B H 0.2530 0.6782 0.1811 0.045 Uiso 1 1 calc R . .
H32C H 0.2820 0.7490 0.1971 0.045 Uiso 1 1 calc R . .
C33 C 0.5780(3) 0.76566(13) 0.1437(3) 0.0223(6) Uani 1 1 d . . .
H33A H 0.6176 0.7718 0.0682 0.033 Uiso 1 1 calc R . .
H33B H 0.6613 0.7541 0.2378 0.033 Uiso 1 1 calc R . .
H33C H 0.5318 0.8030 0.1575 0.033 Uiso 1 1 calc R . .
C34 C 0.2931(3) 0.71505(13) -0.1169(3) 0.0272(6) Uani 1 1 d . . .
H34A H 0.2063 0.6882 -0.1388 0.041 Uiso 1 1 calc R . .
H34B H 0.3431 0.7055 -0.1824 0.041 Uiso 1 1 calc R . .
H34C H 0.2575 0.7567 -0.1333 0.041 Uiso 1 1 calc R . .
Si2 Si 0.42151(8) 0.44775(3) 0.10673(8) 0.01881(14) Uani 1 1 d . . .
C35 C 0.5658(3) 0.38667(13) 0.1732(3) 0.0254(6) Uani 1 1 d . . .
H35A H 0.6525 0.3999 0.2630 0.038 Uiso 1 1 calc R . .
H35B H 0.6005 0.3770 0.0958 0.038 Uiso 1 1 calc R . .
H35C H 0.5203 0.3510 0.1959 0.038 Uiso 1 1 calc R . .
C36 C 0.3338(3) 0.46048(13) 0.2408(3) 0.0270(6) Uani 1 1 d . . .
H36A H 0.2630 0.4943 0.2070 0.040 Uiso 1 1 calc R . .
H36B H 0.4137 0.4694 0.3392 0.040 Uiso 1 1 calc R . .
H36C H 0.2787 0.4244 0.2465 0.040 Uiso 1 1 calc R . .
C37 C 0.2648(3) 0.42620(13) -0.0748(3) 0.0266(6) Uani 1 1 d . . .
H37A H 0.3051 0.3999 -0.1292 0.040 Uiso 1 1 calc R . .
H37B H 0.2218 0.4624 -0.1336 0.040 Uiso 1 1 calc R . .
H37C H 0.1852 0.4050 -0.0568 0.040 Uiso 1 1 calc R . .
N1 N 0.5431(2) 0.58206(9) -0.1828(2) 0.0163(4) Uani 1 1 d . . .
C38 C 0.4794(3) 0.58516(12) -0.3088(3) 0.0202(5) Uani 1 1 d . . .
C39 C 0.4039(3) 0.58877(15) -0.4696(3) 0.0308(7) Uani 1 1 d . . .
H39A H 0.3608 0.6290 -0.4989 0.046 Uiso 1 1 calc R . .
H39B H 0.3223 0.5589 -0.5068 0.046 Uiso 1 1 calc R . .
H39C H 0.4777 0.5809 -0.5118 0.046 Uiso 1 1 calc R . .
I1 I 0.063322(17) 0.559360(7) 0.629094(15) 0.02290(5) 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
Fe1 N1 1.9063(19) . ?
Fe1 C31 2.096(2) . ?
Fe1 C30 2.100(2) . ?
Fe1 C28 2.103(2) . ?
Fe1 C27 2.135(2) . ?
Fe1 C29 2.150(2) . ?
Fe1 P1 2.2392(7) . ?
Fe1 P2 2.2429(7) . ?
P1 C9 1.820(3) . ?
P1 C3 1.830(3) . ?
P1 C1 1.847(2) . ?
C1 C2 1.512(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 P2 1.844(2) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.400(4) . ?
C3 C8 1.400(3) . ?
C4 C5 1.387(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.380(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.389(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.396(4) . ?
C9 C10 1.399(4) . ?
C10 C11 1.393(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.376(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.402(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
P2 C15 1.828(3) . ?
P2 C21 1.836(2) . ?
C15 C20 1.392(4) . ?
C15 C16 1.399(3) . ?
C16 C17 1.383(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.401(4) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.390(3) . ?
C21 C26 1.395(3) . ?
C22 C23 1.394(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(4) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.386(4) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.433(3) . ?
C27 C31 1.452(3) . ?
C27 Si1 1.861(3) . ?
C28 C29 1.425(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.452(3) . ?
C29 Si2 1.867(3) . ?
C30 C31 1.409(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
Si1 C33 1.863(3) . ?
Si1 C34 1.879(3) . ?
Si1 C32 1.882(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
Si2 C35 1.863(3) . ?
Si2 C37 1.869(3) . ?
Si2 C36 1.870(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
N1 C38 1.140(3) . ?
C38 C39 1.452(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 C31 142.85(9) . . ?
N1 Fe1 C30 148.61(9) . . ?
C31 Fe1 C30 39.23(10) . . ?
N1 Fe1 C28 87.73(8) . . ?
C31 Fe1 C28 65.52(9) . . ?
C30 Fe1 C28 65.43(9) . . ?
N1 Fe1 C27 102.97(9) . . ?
C31 Fe1 C27 40.13(9) . . ?
C30 Fe1 C27 67.03(10) . . ?
C28 Fe1 C27 39.51(9) . . ?
N1 Fe1 C29 108.76(9) . . ?
C31 Fe1 C29 66.71(10) . . ?
C30 Fe1 C29 39.92(9) . . ?
C28 Fe1 C29 39.15(9) . . ?
C27 Fe1 C29 67.47(10) . . ?
N1 Fe1 P1 87.39(6) . . ?
C31 Fe1 P1 129.66(7) . . ?
C30 Fe1 P1 99.21(7) . . ?
C28 Fe1 P1 133.44(7) . . ?
C27 Fe1 P1 165.96(7) . . ?
C29 Fe1 P1 100.41(7) . . ?
N1 Fe1 P2 91.30(6) . . ?
C31 Fe1 P2 94.05(7) . . ?
C30 Fe1 P2 119.67(7) . . ?
C28 Fe1 P2 140.81(7) . . ?
C27 Fe1 P2 103.40(7) . . ?
C29 Fe1 P2 159.19(7) . . ?
P1 Fe1 P2 85.58(3) . . ?
C9 P1 C3 102.90(12) . . ?
C9 P1 C1 101.50(12) . . ?
C3 P1 C1 101.92(11) . . ?
C9 P1 Fe1 116.19(9) . . ?
C3 P1 Fe1 122.58(8) . . ?
C1 P1 Fe1 108.97(8) . . ?
C2 C1 P1 109.02(16) . . ?
C2 C1 H1A 109.9 . . ?
P1 C1 H1A 109.9 . . ?
C2 C1 H1B 109.9 . . ?
P1 C1 H1B 109.9 . . ?
H1A C1 H1B 108.3 . . ?
C1 C2 P2 108.39(16) . . ?
C1 C2 H2A 110.0 . . ?
P2 C2 H2A 110.0 . . ?
C1 C2 H2B 110.0 . . ?
P2 C2 H2B 110.0 . . ?
H2A C2 H2B 108.4 . . ?
C4 C3 C8 118.2(2) . . ?
C4 C3 P1 122.52(19) . . ?
C8 C3 P1 119.20(19) . . ?
C5 C4 C3 120.5(2) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.8(2) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 119.9(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C7 C8 C3 120.9(2) . . ?
C7 C8 H8 119.6 . . ?
C3 C8 H8 119.6 . . ?
C14 C9 C10 118.8(2) . . ?
C14 C9 P1 122.3(2) . . ?
C10 C9 P1 119.0(2) . . ?
C11 C10 C9 121.1(3) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C10 C11 C12 119.4(3) . . ?
C10 C11 H11 120.3 . . ?
C12 C11 H11 120.3 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C12 C13 C14 120.6(3) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 H13 119.7 . . ?
C9 C14 C13 120.0(3) . . ?
C9 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C15 P2 C21 103.83(12) . . ?
C15 P2 C2 100.28(11) . . ?
C21 P2 C2 104.46(11) . . ?
C15 P2 Fe1 124.77(8) . . ?
C21 P2 Fe1 112.73(8) . . ?
C2 P2 Fe1 108.50(8) . . ?
C20 C15 C16 118.6(2) . . ?
C20 C15 P2 123.53(19) . . ?
C16 C15 P2 117.7(2) . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C16 C17 C18 120.3(2) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C17 C18 H18 120.1 . . ?
C18 C19 C20 120.0(3) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C15 C20 C19 120.5(2) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C22 C21 C26 118.7(2) . . ?
C22 C21 P2 117.62(19) . . ?
C26 C21 P2 123.48(19) . . ?
C21 C22 C23 121.2(2) . . ?
C21 C22 H22 119.4 . . ?
C23 C22 H22 119.4 . . ?
C24 C23 C22 119.5(2) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C25 C24 C23 119.5(2) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
C24 C25 C26 121.0(2) . . ?
C24 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C21 120.0(2) . . ?
C25 C26 H26 120.0 . . ?
C21 C26 H26 120.0 . . ?
C28 C27 C31 103.9(2) . . ?
C28 C27 Si1 125.28(17) . . ?
C31 C27 Si1 128.32(19) . . ?
C28 C27 Fe1 69.01(13) . . ?
C31 C27 Fe1 68.46(13) . . ?
Si1 C27 Fe1 139.65(14) . . ?
C29 C28 C27 112.75(19) . . ?
C29 C28 Fe1 72.22(13) . . ?
C27 C28 Fe1 71.48(13) . . ?
C29 C28 H28 123.6 . . ?
C27 C28 H28 123.6 . . ?
Fe1 C28 H28 124.2 . . ?
C28 C29 C30 104.3(2) . . ?
C28 C29 Si2 126.17(18) . . ?
C30 C29 Si2 124.18(19) . . ?
C28 C29 Fe1 68.63(13) . . ?
C30 C29 Fe1 68.20(13) . . ?
Si2 C29 Fe1 147.00(14) . . ?
C31 C30 C29 109.4(2) . . ?
C31 C30 Fe1 70.20(15) . . ?
C29 C30 Fe1 71.88(13) . . ?
C31 C30 H30 125.3 . . ?
C29 C30 H30 125.3 . . ?
Fe1 C30 H30 124.2 . . ?
C30 C31 C27 109.7(2) . . ?
C30 C31 Fe1 70.56(15) . . ?
C27 C31 Fe1 71.41(14) . . ?
C30 C31 H31 125.2 . . ?
C27 C31 H31 125.2 . . ?
Fe1 C31 H31 124.5 . . ?
C27 Si1 C33 113.16(12) . . ?
C27 Si1 C34 109.25(12) . . ?
C33 Si1 C34 111.89(13) . . ?
C27 Si1 C32 106.08(13) . . ?
C33 Si1 C32 106.03(12) . . ?
C34 Si1 C32 110.22(13) . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C35 Si2 C29 111.43(12) . . ?
C35 Si2 C37 109.93(13) . . ?
C29 Si2 C37 115.05(12) . . ?
C35 Si2 C36 110.73(13) . . ?
C29 Si2 C36 102.14(12) . . ?
C37 Si2 C36 107.19(13) . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C38 N1 Fe1 178.4(2) . . ?
N1 C38 C39 177.8(3) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Fe1 P1 C9 -31.43(11) . . . . ?
C31 Fe1 P1 C9 145.45(13) . . . . ?
C30 Fe1 P1 C9 117.69(12) . . . . ?
C28 Fe1 P1 C9 52.95(13) . . . . ?
C27 Fe1 P1 C9 106.6(3) . . . . ?
C29 Fe1 P1 C9 77.17(12) . . . . ?
P2 Fe1 P1 C9 -122.94(10) . . . . ?
N1 Fe1 P1 C3 -158.99(11) . . . . ?
C31 Fe1 P1 C3 17.89(13) . . . . ?
C30 Fe1 P1 C3 -9.87(12) . . . . ?
C28 Fe1 P1 C3 -74.61(13) . . . . ?
C27 Fe1 P1 C3 -21.0(3) . . . . ?
C29 Fe1 P1 C3 -50.39(12) . . . . ?
P2 Fe1 P1 C3 109.50(10) . . . . ?
N1 Fe1 P1 C1 82.39(10) . . . . ?
C31 Fe1 P1 C1 -100.72(12) . . . . ?
C30 Fe1 P1 C1 -128.49(11) . . . . ?
C28 Fe1 P1 C1 166.77(12) . . . . ?
C27 Fe1 P1 C1 -139.6(3) . . . . ?
C29 Fe1 P1 C1 -169.01(10) . . . . ?
P2 Fe1 P1 C1 -9.12(9) . . . . ?
C9 P1 C1 C2 159.39(17) . . . . ?
C3 P1 C1 C2 -94.61(18) . . . . ?
Fe1 P1 C1 C2 36.28(17) . . . . ?
P1 C1 C2 P2 -47.73(19) . . . . ?
C9 P1 C3 C4 11.6(2) . . . . ?
C1 P1 C3 C4 -93.3(2) . . . . ?
Fe1 P1 C3 C4 144.77(18) . . . . ?
C9 P1 C3 C8 -171.66(19) . . . . ?
C1 P1 C3 C8 83.4(2) . . . . ?
Fe1 P1 C3 C8 -38.5(2) . . . . ?
C8 C3 C4 C5 1.2(4) . . . . ?
P1 C3 C4 C5 177.90(19) . . . . ?
C3 C4 C5 C6 0.7(4) . . . . ?
C4 C5 C6 C7 -1.5(4) . . . . ?
C5 C6 C7 C8 0.5(4) . . . . ?
C6 C7 C8 C3 1.4(4) . . . . ?
C4 C3 C8 C7 -2.2(4) . . . . ?
P1 C3 C8 C7 -179.07(19) . . . . ?
C3 P1 C9 C14 -85.6(2) . . . . ?
C1 P1 C9 C14 19.7(2) . . . . ?
Fe1 P1 C9 C14 137.7(2) . . . . ?
C3 P1 C9 C10 94.6(2) . . . . ?
C1 P1 C9 C10 -160.2(2) . . . . ?
Fe1 P1 C9 C10 -42.2(2) . . . . ?
C14 C9 C10 C11 2.4(4) . . . . ?
P1 C9 C10 C11 -177.8(2) . . . . ?
C9 C10 C11 C12 -1.3(4) . . . . ?
C10 C11 C12 C13 -0.2(4) . . . . ?
C11 C12 C13 C14 0.7(5) . . . . ?
C10 C9 C14 C13 -1.9(4) . . . . ?
P1 C9 C14 C13 178.3(2) . . . . ?
C12 C13 C14 C9 0.4(4) . . . . ?
C1 C2 P2 C15 172.32(16) . . . . ?
C1 C2 P2 C21 -80.36(18) . . . . ?
C1 C2 P2 Fe1 40.11(17) . . . . ?
N1 Fe1 P2 C15 141.19(12) . . . . ?
C31 Fe1 P2 C15 -2.02(13) . . . . ?
C30 Fe1 P2 C15 -33.45(13) . . . . ?
C28 Fe1 P2 C15 53.19(15) . . . . ?
C27 Fe1 P2 C15 37.53(12) . . . . ?
C29 Fe1 P2 C15 -23.7(2) . . . . ?
P1 Fe1 P2 C15 -131.54(10) . . . . ?
N1 Fe1 P2 C21 13.85(11) . . . . ?
C31 Fe1 P2 C21 -129.36(11) . . . . ?
C30 Fe1 P2 C21 -160.78(11) . . . . ?
C28 Fe1 P2 C21 -74.15(13) . . . . ?
C27 Fe1 P2 C21 -89.81(11) . . . . ?
C29 Fe1 P2 C21 -151.0(2) . . . . ?
P1 Fe1 P2 C21 101.13(9) . . . . ?
N1 Fe1 P2 C2 -101.34(10) . . . . ?
C31 Fe1 P2 C2 115.45(11) . . . . ?
C30 Fe1 P2 C2 84.02(11) . . . . ?
C28 Fe1 P2 C2 170.66(13) . . . . ?
C27 Fe1 P2 C2 154.99(11) . . . . ?
C29 Fe1 P2 C2 93.8(2) . . . . ?
P1 Fe1 P2 C2 -14.07(9) . . . . ?
C21 P2 C15 C20 4.1(2) . . . . ?
C2 P2 C15 C20 112.0(2) . . . . ?
Fe1 P2 C15 C20 -126.81(19) . . . . ?
C21 P2 C15 C16 -172.17(19) . . . . ?
C2 P2 C15 C16 -64.3(2) . . . . ?
Fe1 P2 C15 C16 56.9(2) . . . . ?
C20 C15 C16 C17 1.2(4) . . . . ?
P2 C15 C16 C17 177.73(19) . . . . ?
C15 C16 C17 C18 -0.5(4) . . . . ?
C16 C17 C18 C19 0.0(4) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
C16 C15 C20 C19 -1.5(4) . . . . ?
P2 C15 C20 C19 -177.74(19) . . . . ?
C18 C19 C20 C15 1.0(4) . . . . ?
C15 P2 C21 C22 -80.7(2) . . . . ?
C2 P2 C21 C22 174.6(2) . . . . ?
Fe1 P2 C21 C22 57.0(2) . . . . ?
C15 P2 C21 C26 104.1(2) . . . . ?
C2 P2 C21 C26 -0.5(2) . . . . ?
Fe1 P2 C21 C26 -118.1(2) . . . . ?
C26 C21 C22 C23 -0.5(4) . . . . ?
P2 C21 C22 C23 -175.9(2) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
C22 C23 C24 C25 1.1(4) . . . . ?
C23 C24 C25 C26 -1.8(4) . . . . ?
C24 C25 C26 C21 1.3(4) . . . . ?
C22 C21 C26 C25 -0.2(4) . . . . ?
P2 C21 C26 C25 175.0(2) . . . . ?
N1 Fe1 C27 C28 69.92(15) . . . . ?
C31 Fe1 C27 C28 -115.3(2) . . . . ?
C30 Fe1 C27 C28 -78.70(14) . . . . ?
C29 Fe1 C27 C28 -35.25(12) . . . . ?
P1 Fe1 C27 C28 -66.8(3) . . . . ?
P2 Fe1 C27 C28 164.45(12) . . . . ?
N1 Fe1 C27 C31 -174.74(14) . . . . ?
C30 Fe1 C27 C31 36.64(15) . . . . ?
C28 Fe1 C27 C31 115.3(2) . . . . ?
C29 Fe1 C27 C31 80.09(15) . . . . ?
P1 Fe1 C27 C31 48.5(3) . . . . ?
P2 Fe1 C27 C31 -80.21(14) . . . . ?
N1 Fe1 C27 Si1 -50.3(2) . . . . ?
C31 Fe1 C27 Si1 124.4(3) . . . . ?
C30 Fe1 C27 Si1 161.0(2) . . . . ?
C28 Fe1 C27 Si1 -120.3(3) . . . . ?
C29 Fe1 C27 Si1 -155.5(2) . . . . ?
P1 Fe1 C27 Si1 172.96(12) . . . . ?
P2 Fe1 C27 Si1 44.2(2) . . . . ?
C31 C27 C28 C29 0.7(2) . . . . ?
Si1 C27 C28 C29 -162.56(19) . . . . ?
Fe1 C27 C28 C29 60.68(16) . . . . ?
C31 C27 C28 Fe1 -60.00(15) . . . . ?
Si1 C27 C28 Fe1 136.75(19) . . . . ?
N1 Fe1 C28 C29 123.96(14) . . . . ?
C31 Fe1 C28 C29 -82.59(15) . . . . ?
C30 Fe1 C28 C29 -39.28(13) . . . . ?
C27 Fe1 C28 C29 -122.39(18) . . . . ?
P1 Fe1 C28 C29 39.72(16) . . . . ?
P2 Fe1 C28 C29 -146.77(12) . . . . ?
N1 Fe1 C28 C27 -113.65(14) . . . . ?
C31 Fe1 C28 C27 39.80(14) . . . . ?
C30 Fe1 C28 C27 83.11(15) . . . . ?
C29 Fe1 C28 C27 122.39(18) . . . . ?
P1 Fe1 C28 C27 162.11(11) . . . . ?
P2 Fe1 C28 C27 -24.38(18) . . . . ?
C27 C28 C29 C30 -1.0(2) . . . . ?
Fe1 C28 C29 C30 59.27(15) . . . . ?
C27 C28 C29 Si2 153.69(19) . . . . ?
Fe1 C28 C29 Si2 -146.05(19) . . . . ?
C27 C28 C29 Fe1 -60.26(16) . . . . ?
N1 Fe1 C29 C28 -61.08(15) . . . . ?
C31 Fe1 C29 C28 79.29(15) . . . . ?
C30 Fe1 C29 C28 116.2(2) . . . . ?
C27 Fe1 C29 C28 35.56(13) . . . . ?
P1 Fe1 C29 C28 -151.85(12) . . . . ?
P2 Fe1 C29 C28 102.9(2) . . . . ?
N1 Fe1 C29 C30 -177.28(14) . . . . ?
C31 Fe1 C29 C30 -36.91(15) . . . . ?
C28 Fe1 C29 C30 -116.2(2) . . . . ?
C27 Fe1 C29 C30 -80.64(15) . . . . ?
P1 Fe1 C29 C30 91.95(14) . . . . ?
P2 Fe1 C29 C30 -13.3(3) . . . . ?
N1 Fe1 C29 Si2 63.1(3) . . . . ?
C31 Fe1 C29 Si2 -156.6(3) . . . . ?
C30 Fe1 C29 Si2 -119.7(3) . . . . ?
C28 Fe1 C29 Si2 124.1(3) . . . . ?
C27 Fe1 C29 Si2 159.7(3) . . . . ?
P1 Fe1 C29 Si2 -27.7(3) . . . . ?
P2 Fe1 C29 Si2 -132.95(19) . . . . ?
C28 C29 C30 C31 0.9(3) . . . . ?
Si2 C29 C30 C31 -154.44(19) . . . . ?
Fe1 C29 C30 C31 60.46(18) . . . . ?
C28 C29 C30 Fe1 -59.56(15) . . . . ?
Si2 C29 C30 Fe1 145.11(19) . . . . ?
N1 Fe1 C30 C31 -114.4(2) . . . . ?
C28 Fe1 C30 C31 -80.77(16) . . . . ?
C27 Fe1 C30 C31 -37.45(15) . . . . ?
C29 Fe1 C30 C31 -119.3(2) . . . . ?
P1 Fe1 C30 C31 145.46(14) . . . . ?
P2 Fe1 C30 C31 55.32(16) . . . . ?
N1 Fe1 C30 C29 4.9(3) . . . . ?
C31 Fe1 C30 C29 119.3(2) . . . . ?
C28 Fe1 C30 C29 38.53(14) . . . . ?
C27 Fe1 C30 C29 81.84(16) . . . . ?
P1 Fe1 C30 C29 -95.25(14) . . . . ?
P2 Fe1 C30 C29 174.61(12) . . . . ?
C29 C30 C31 C27 -0.5(3) . . . . ?
Fe1 C30 C31 C27 60.97(17) . . . . ?
C29 C30 C31 Fe1 -61.49(17) . . . . ?
C28 C27 C31 C30 -0.1(3) . . . . ?
Si1 C27 C31 C30 162.46(19) . . . . ?
Fe1 C27 C31 C30 -60.45(18) . . . . ?
C28 C27 C31 Fe1 60.37(15) . . . . ?
Si1 C27 C31 Fe1 -137.1(2) . . . . ?
N1 Fe1 C31 C30 128.20(17) . . . . ?
C28 Fe1 C31 C30 80.51(16) . . . . ?
C27 Fe1 C31 C30 119.7(2) . . . . ?
C29 Fe1 C31 C30 37.54(15) . . . . ?
P1 Fe1 C31 C30 -46.64(18) . . . . ?
P2 Fe1 C31 C30 -134.25(14) . . . . ?
N1 Fe1 C31 C27 8.5(2) . . . . ?
C30 Fe1 C31 C27 -119.7(2) . . . . ?
C28 Fe1 C31 C27 -39.18(14) . . . . ?
C29 Fe1 C31 C27 -82.15(16) . . . . ?
P1 Fe1 C31 C27 -166.34(11) . . . . ?
P2 Fe1 C31 C27 106.05(14) . . . . ?
C28 C27 Si1 C33 -163.1(2) . . . . ?
C31 C27 Si1 C33 37.8(3) . . . . ?
Fe1 C27 Si1 C33 -64.2(2) . . . . ?
C28 C27 Si1 C34 -37.7(2) . . . . ?
C31 C27 Si1 C34 163.2(2) . . . . ?
Fe1 C27 Si1 C34 61.2(2) . . . . ?
C28 C27 Si1 C32 81.1(2) . . . . ?
C31 C27 Si1 C32 -78.0(2) . . . . ?
Fe1 C27 Si1 C32 179.97(19) . . . . ?
C28 C29 Si2 C35 166.4(2) . . . . ?
C30 C29 Si2 C35 -43.7(2) . . . . ?
Fe1 C29 Si2 C35 59.1(3) . . . . ?
C28 C29 Si2 C37 40.4(2) . . . . ?
C30 C29 Si2 C37 -169.7(2) . . . . ?
Fe1 C29 Si2 C37 -66.9(3) . . . . ?
C28 C29 Si2 C36 -75.4(2) . . . . ?
C30 C29 Si2 C36 74.6(2) . . . . ?
Fe1 C29 Si2 C36 177.3(2) . . . . ?
C31 Fe1 N1 C38 -119(7) . . . . ?
C30 Fe1 N1 C38 -47(7) . . . . ?
C28 Fe1 N1 C38 -77(7) . . . . ?
C27 Fe1 N1 C38 -113(7) . . . . ?
C29 Fe1 N1 C38 -43(7) . . . . ?
P1 Fe1 N1 C38 57(7) . . . . ?
P2 Fe1 N1 C38 142(7) . . . . ?
Fe1 N1 C38 C39 -96(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        27.53
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.783
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.058
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5SIP
_database_code_depnum_ccdc_archive 'CCDC 1049732'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;



_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C41 H48 Fe N P2, I'
_chemical_formula_sum            'C41 H48 Fe I N P2'
_chemical_formula_weight         799.49

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C  c '
_symmetry_space_group_name_Hall  'C -2yc'

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

_cell_length_a                   16.2881(12)
_cell_length_b                   11.4383(7)
_cell_length_c                   21.0120(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.446(8)
_cell_angle_gamma                90.00
_cell_volume                     3754.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    3892
_cell_measurement_theta_min      4.38
_cell_measurement_theta_max      74.53

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_min          0.1965
_exptl_crystal_size_mid          0.3552
_exptl_crystal_size_max          0.5077
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1640
_exptl_absorpt_coefficient_mu    10.691
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.062
_exptl_absorpt_correction_T_max  0.582
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%s       0
_diffrn_reflns_number            7989
_diffrn_reflns_av_R_equivalents  0.0405
_diffrn_reflns_av_sigmaI/netI    0.0495
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.39
_diffrn_reflns_theta_max         74.71
_reflns_number_total             5053
_reflns_number_gt                4919
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;

_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1474P)²+6.6667P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.00034(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.023(6)
_refine_ls_number_reflns         5053
_refine_ls_number_parameters     423
_refine_ls_number_restraints     405
_refine_ls_R_factor_all          0.0678
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1746
_refine_ls_wR_factor_gt          0.1718
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.011
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.34737(7) 0.36652(9) 0.42597(6) 0.0104(3) Uani 1 1 d U . .
C1 C 0.1655(5) 0.2193(7) 0.3706(4) 0.0153(13) Uani 1 1 d U . .
H1A H 0.1365 0.1557 0.3427 0.018 Uiso 1 1 calc R . .
H1B H 0.1447 0.2231 0.4095 0.018 Uiso 1 1 calc R . .
C2 C 0.1476(5) 0.3355(6) 0.3322(4) 0.0148(12) Uani 1 1 d U . .
H2A H 0.0885 0.3584 0.3258 0.018 Uiso 1 1 calc R . .
H2B H 0.1570 0.3261 0.2889 0.018 Uiso 1 1 calc R . .
P1 P 0.28229(11) 0.19456(15) 0.39567(9) 0.0114(4) Uani 1 1 d U . .
C3 C 0.3002(5) 0.1065(7) 0.3280(4) 0.0150(11) Uani 1 1 d U . .
C4 C 0.3714(5) 0.0315(7) 0.3412(4) 0.0172(12) Uani 1 1 d U . .
H4 H 0.4074 0.0265 0.3843 0.021 Uiso 1 1 calc R . .
C5 C 0.3891(5) -0.0345(7) 0.2920(4) 0.0207(13) Uani 1 1 d U . .
H5 H 0.4364 -0.0838 0.3015 0.025 Uiso 1 1 calc R . .
C6 C 0.3342(5) -0.0263(7) 0.2270(4) 0.0208(13) Uani 1 1 d U . .
H6 H 0.3462 -0.0690 0.1931 0.025 Uiso 1 1 calc R . .
C7 C 0.2635(5) 0.0436(7) 0.2133(4) 0.0204(13) Uani 1 1 d U . .
H7 H 0.2269 0.0466 0.1704 0.025 Uiso 1 1 calc R . .
C8 C 0.2454(5) 0.1107(7) 0.2634(4) 0.0179(12) Uani 1 1 d U . .
H8 H 0.1971 0.1582 0.2538 0.021 Uiso 1 1 calc R . .
C9 C 0.2934(5) 0.0803(7) 0.4589(4) 0.0149(11) Uani 1 1 d U . .
C10 C 0.3588(5) 0.0809(7) 0.5173(4) 0.0169(12) Uani 1 1 d U . .
H10 H 0.3982 0.1418 0.5257 0.020 Uiso 1 1 calc R . .
C11 C 0.3671(5) -0.0090(7) 0.5643(4) 0.0201(12) Uani 1 1 d U . .
H11 H 0.4119 -0.0084 0.6033 0.024 Uiso 1 1 calc R . .
C12 C 0.3075(6) -0.0982(7) 0.5517(5) 0.0223(13) Uani 1 1 d U . .
H12 H 0.3118 -0.1574 0.5828 0.027 Uiso 1 1 calc R . .
C13 C 0.2416(6) -0.1003(7) 0.4934(5) 0.0215(13) Uani 1 1 d U . .
H13 H 0.2025 -0.1616 0.4850 0.026 Uiso 1 1 calc R . .
C14 C 0.2337(5) -0.0118(6) 0.4476(4) 0.0193(12) Uani 1 1 d U . .
H14 H 0.1886 -0.0129 0.4088 0.023 Uiso 1 1 calc R . .
P2 P 0.21916(11) 0.44873(15) 0.37926(10) 0.0119(4) Uani 1 1 d U . .
C15 C 0.1961(5) 0.5715(7) 0.3210(4) 0.0150(11) Uani 1 1 d U . .
C16 C 0.1422(5) 0.5600(7) 0.2565(4) 0.0169(12) Uani 1 1 d U . .
H16 H 0.1181 0.4877 0.2419 0.020 Uiso 1 1 calc R . .
C17 C 0.1242(5) 0.6555(7) 0.2139(4) 0.0201(13) Uani 1 1 d U . .
H17 H 0.0884 0.6464 0.1710 0.024 Uiso 1 1 calc R . .
C18 C 0.1592(6) 0.7640(7) 0.2346(5) 0.0180(13) Uani 1 1 d U . .
H18 H 0.1467 0.8276 0.2059 0.022 Uiso 1 1 calc R . .
C19 C 0.2132(5) 0.7779(7) 0.2986(4) 0.0177(12) Uani 1 1 d U . .
H19 H 0.2368 0.8507 0.3129 0.021 Uiso 1 1 calc R . .
C20 C 0.2314(5) 0.6828(7) 0.3406(4) 0.0177(12) Uani 1 1 d U . .
H20 H 0.2681 0.6924 0.3831 0.021 Uiso 1 1 calc R . .
C21 C 0.1647(5) 0.4970(6) 0.4409(4) 0.0149(11) Uani 1 1 d U . .
C22 C 0.0883(5) 0.4481(7) 0.4454(4) 0.0167(12) Uani 1 1 d U . .
H22 H 0.0600 0.3934 0.4141 0.020 Uiso 1 1 calc R . .
C23 C 0.0538(5) 0.4799(7) 0.4961(4) 0.0182(12) Uani 1 1 d U . .
H23 H 0.0032 0.4457 0.4990 0.022 Uiso 1 1 calc R . .
C24 C 0.0945(5) 0.5629(7) 0.5428(4) 0.0172(12) Uani 1 1 d U . .
H24 H 0.0710 0.5846 0.5766 0.021 Uiso 1 1 calc R . .
C25 C 0.1707(5) 0.6133(7) 0.5388(4) 0.0184(12) Uani 1 1 d U . .
H25 H 0.1978 0.6695 0.5696 0.022 Uiso 1 1 calc R . .
C26 C 0.2060(5) 0.5796(7) 0.4890(4) 0.0179(12) Uani 1 1 d U . .
H26 H 0.2577 0.6119 0.4873 0.021 Uiso 1 1 calc R . .
C27 C 0.4539(5) 0.4815(7) 0.4679(4) 0.0145(10) Uani 1 1 d U . .
C28 C 0.4775(5) 0.3602(7) 0.4766(4) 0.0156(11) Uani 1 1 d U . .
H28 H 0.4988 0.3224 0.5171 0.019 Uiso 1 1 calc R . .
C29 C 0.4627(5) 0.3077(7) 0.4132(4) 0.0165(11) Uani 1 1 d U . .
H29 H 0.4739 0.2300 0.4057 0.020 Uiso 1 1 calc R . .
C30 C 0.4278(5) 0.3925(7) 0.3624(4) 0.0145(10) Uani 1 1 d U . .
C31 C 0.4204(5) 0.4977(7) 0.3984(4) 0.0141(10) Uani 1 1 d U . .
H31 H 0.3968 0.5673 0.3785 0.017 Uiso 1 1 calc R . .
C32 C 0.4781(5) 0.5759(7) 0.5211(4) 0.0178(12) Uani 1 1 d U . .
C33 C 0.4460(6) 0.5530(8) 0.5809(4) 0.0230(16) Uani 1 1 d U . .
H33A H 0.4667 0.4786 0.5998 0.034 Uiso 1 1 calc R . .
H33B H 0.3846 0.5528 0.5675 0.034 Uiso 1 1 calc R . .
H33C H 0.4664 0.6133 0.6133 0.034 Uiso 1 1 calc R . .
C34 C 0.5758(5) 0.5788(9) 0.5434(5) 0.0274(17) Uani 1 1 d U . .
H34A H 0.5967 0.5970 0.5061 0.041 Uiso 1 1 calc R . .
H34B H 0.5973 0.5038 0.5610 0.041 Uiso 1 1 calc R . .
H34C H 0.5949 0.6374 0.5770 0.041 Uiso 1 1 calc R . .
C35 C 0.4464(6) 0.6950(7) 0.4918(5) 0.0208(15) Uani 1 1 d U . .
H35A H 0.3852 0.6934 0.4744 0.031 Uiso 1 1 calc R . .
H35B H 0.4715 0.7132 0.4568 0.031 Uiso 1 1 calc R . .
H35C H 0.4625 0.7535 0.5259 0.031 Uiso 1 1 calc R . .
C36 C 0.4244(5) 0.3890(7) 0.2900(4) 0.0176(12) Uani 1 1 d U . .
C37 C 0.4461(6) 0.2695(8) 0.2685(5) 0.0213(16) Uani 1 1 d U . .
H37A H 0.4028 0.2146 0.2715 0.032 Uiso 1 1 calc R . .
H37B H 0.5005 0.2448 0.2968 0.032 Uiso 1 1 calc R . .
H37C H 0.4487 0.2732 0.2234 0.032 Uiso 1 1 calc R . .
C38 C 0.3371(6) 0.4290(9) 0.2449(4) 0.0243(16) Uani 1 1 d U . .
H38A H 0.3250 0.5066 0.2572 0.036 Uiso 1 1 calc R . .
H38B H 0.2933 0.3766 0.2499 0.036 Uiso 1 1 calc R . .
H38C H 0.3384 0.4288 0.1995 0.036 Uiso 1 1 calc R . .
C39 C 0.4934(6) 0.4747(8) 0.2810(5) 0.0230(16) Uani 1 1 d U . .
H39A H 0.5487 0.4493 0.3075 0.035 Uiso 1 1 calc R . .
H39B H 0.4819 0.5515 0.2948 0.035 Uiso 1 1 calc R . .
H39C H 0.4925 0.4767 0.2351 0.035 Uiso 1 1 calc R . .
N1 N 0.3176(4) 0.3494(5) 0.5062(3) 0.0142(10) Uani 1 1 d U . .
C40 C 0.2979(5) 0.3350(7) 0.5548(4) 0.0154(12) Uani 1 1 d U . .
C41 C 0.2739(6) 0.3204(8) 0.6152(4) 0.0226(16) Uani 1 1 d U . .
H41A H 0.2365 0.3830 0.6194 0.034 Uiso 1 1 calc R . .
H41B H 0.3243 0.3216 0.6524 0.034 Uiso 1 1 calc R . .
H41C H 0.2450 0.2471 0.6140 0.034 Uiso 1 1 calc R . .
I1 I 0.51303(3) 0.24018(4) 0.67048(3) 0.01986(19) 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
Fe1 N1 1.892(7) . ?
Fe1 C29 2.083(7) . ?
Fe1 C28 2.086(8) . ?
Fe1 C31 2.097(7) . ?
Fe1 C30 2.140(7) . ?
Fe1 C27 2.157(7) . ?
Fe1 P1 2.240(2) . ?
Fe1 P2 2.247(2) . ?
C1 C2 1.539(11) . ?
C1 P1 1.846(8) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 P2 1.833(8) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
P1 C3 1.833(8) . ?
P1 C9 1.836(8) . ?
C3 C8 1.398(11) . ?
C3 C4 1.405(11) . ?
C4 C5 1.376(12) . ?
C4 H4 0.9300 . ?
C5 C6 1.407(13) . ?
C5 H5 0.9300 . ?
C6 C7 1.364(13) . ?
C6 H6 0.9300 . ?
C7 C8 1.400(12) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.378(12) . ?
C9 C14 1.407(11) . ?
C10 C11 1.405(11) . ?
C10 H10 0.9300 . ?
C11 C12 1.381(12) . ?
C11 H11 0.9300 . ?
C12 C13 1.383(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.377(12) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
P2 C15 1.830(8) . ?
P2 C21 1.850(7) . ?
C15 C16 1.397(12) . ?
C15 C20 1.410(11) . ?
C16 C17 1.390(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(12) . ?
C17 H17 0.9300 . ?
C18 C19 1.391(14) . ?
C18 H18 0.9300 . ?
C19 C20 1.379(12) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.392(10) . ?
C21 C26 1.407(11) . ?
C22 C23 1.387(11) . ?
C22 H22 0.9300 . ?
C23 C24 1.391(12) . ?
C23 H23 0.9300 . ?
C24 C25 1.391(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.384(11) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C31 1.419(11) . ?
C27 C28 1.437(11) . ?
C27 C32 1.523(11) . ?
C28 C29 1.419(12) . ?
C28 H28 0.9300 . ?
C29 C30 1.435(11) . ?
C29 H29 0.9300 . ?
C30 C31 1.445(11) . ?
C30 C36 1.508(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.514(12) . ?
C32 C35 1.523(12) . ?
C32 C34 1.528(12) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.513(12) . ?
C36 C38 1.539(12) . ?
C36 C39 1.543(11) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
N1 C40 1.164(11) . ?
C40 C41 1.440(11) . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Fe1 C29 123.3(3) . . ?
N1 Fe1 C28 91.2(3) . . ?
C29 Fe1 C28 39.8(3) . . ?
N1 Fe1 C31 129.0(3) . . ?
C29 Fe1 C31 65.9(3) . . ?
C28 Fe1 C31 65.9(3) . . ?
N1 Fe1 C30 158.0(3) . . ?
C29 Fe1 C30 39.7(3) . . ?
C28 Fe1 C30 67.1(3) . . ?
C31 Fe1 C30 39.9(3) . . ?
N1 Fe1 C27 94.5(3) . . ?
C29 Fe1 C27 66.4(3) . . ?
C28 Fe1 C27 39.6(3) . . ?
C31 Fe1 C27 39.0(3) . . ?
C30 Fe1 C27 66.8(3) . . ?
N1 Fe1 P1 86.7(2) . . ?
C29 Fe1 P1 92.9(2) . . ?
C28 Fe1 P1 116.5(2) . . ?
C31 Fe1 P1 144.1(2) . . ?
C30 Fe1 P1 105.6(2) . . ?
C27 Fe1 P1 155.9(2) . . ?
N1 Fe1 P2 89.5(2) . . ?
C29 Fe1 P2 147.1(2) . . ?
C28 Fe1 P2 157.2(2) . . ?
C31 Fe1 P2 96.3(2) . . ?
C30 Fe1 P2 109.1(2) . . ?
C27 Fe1 P2 117.7(2) . . ?
P1 Fe1 P2 86.38(7) . . ?
C2 C1 P1 108.0(5) . . ?
C2 C1 H1A 110.1 . . ?
P1 C1 H1A 110.1 . . ?
C2 C1 H1B 110.1 . . ?
P1 C1 H1B 110.1 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 P2 109.3(5) . . ?
C1 C2 H2A 109.8 . . ?
P2 C2 H2A 109.8 . . ?
C1 C2 H2B 109.8 . . ?
P2 C2 H2B 109.8 . . ?
H2A C2 H2B 108.3 . . ?
C3 P1 C9 99.6(4) . . ?
C3 P1 C1 103.9(4) . . ?
C9 P1 C1 101.4(4) . . ?
C3 P1 Fe1 122.5(2) . . ?
C9 P1 Fe1 118.5(3) . . ?
C1 P1 Fe1 108.2(3) . . ?
C8 C3 C4 118.6(7) . . ?
C8 C3 P1 122.4(6) . . ?
C4 C3 P1 119.0(6) . . ?
C5 C4 C3 121.5(8) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C4 C5 C6 118.8(8) . . ?
C4 C5 H5 120.6 . . ?
C6 C5 H5 120.6 . . ?
C7 C6 C5 120.7(8) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C6 C7 C8 120.5(8) . . ?
C6 C7 H7 119.7 . . ?
C8 C7 H7 119.7 . . ?
C3 C8 C7 119.9(7) . . ?
C3 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C14 118.5(7) . . ?
C10 C9 P1 122.3(6) . . ?
C14 C9 P1 119.2(7) . . ?
C9 C10 C11 121.2(8) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C12 C11 C10 118.9(8) . . ?
C12 C11 H11 120.6 . . ?
C10 C11 H11 120.6 . . ?
C11 C12 C13 120.6(8) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C14 C13 C12 120.2(8) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 120.6(8) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
C15 P2 C2 101.7(4) . . ?
C15 P2 C21 101.0(3) . . ?
C2 P2 C21 103.3(3) . . ?
C15 P2 Fe1 127.1(3) . . ?
C2 P2 Fe1 108.1(2) . . ?
C21 P2 Fe1 112.9(3) . . ?
C16 C15 C20 117.4(7) . . ?
C16 C15 P2 122.0(6) . . ?
C20 C15 P2 120.6(6) . . ?
C17 C16 C15 120.8(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C18 C17 C16 120.6(8) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C17 C18 C19 119.9(8) . . ?
C17 C18 H18 120.1 . . ?
C19 C18 H18 120.1 . . ?
C20 C19 C18 119.4(8) . . ?
C20 C19 H19 120.3 . . ?
C18 C19 H19 120.3 . . ?
C19 C20 C15 122.0(8) . . ?
C19 C20 H20 119.0 . . ?
C15 C20 H20 119.0 . . ?
C22 C21 C26 118.4(7) . . ?
C22 C21 P2 122.9(6) . . ?
C26 C21 P2 118.5(5) . . ?
C23 C22 C21 120.7(8) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 120.3(7) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C23 C24 C25 119.7(7) . . ?
C23 C24 H24 120.2 . . ?
C25 C24 H24 120.2 . . ?
C26 C25 C24 119.9(8) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C21 120.9(7) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C31 C27 C28 105.6(7) . . ?
C31 C27 C32 127.3(7) . . ?
C28 C27 C32 125.9(7) . . ?
C31 C27 Fe1 68.2(4) . . ?
C28 C27 Fe1 67.6(4) . . ?
C32 C27 Fe1 138.0(5) . . ?
C29 C28 C27 108.7(7) . . ?
C29 C28 Fe1 70.0(4) . . ?
C27 C28 Fe1 72.9(4) . . ?
C29 C28 H28 125.7 . . ?
C27 C28 H28 125.7 . . ?
Fe1 C28 H28 123.1 . . ?
C28 C29 C30 109.8(7) . . ?
C28 C29 Fe1 70.2(4) . . ?
C30 C29 Fe1 72.3(4) . . ?
C28 C29 H29 125.1 . . ?
C30 C29 H29 125.1 . . ?
Fe1 C29 H29 124.0 . . ?
C29 C30 C31 104.4(7) . . ?
C29 C30 C36 128.8(7) . . ?
C31 C30 C36 124.4(7) . . ?
C29 C30 Fe1 68.0(4) . . ?
C31 C30 Fe1 68.5(4) . . ?
C36 C30 Fe1 140.6(5) . . ?
C27 C31 C30 111.4(7) . . ?
C27 C31 Fe1 72.8(4) . . ?
C30 C31 Fe1 71.7(4) . . ?
C27 C31 H31 124.3 . . ?
C30 C31 H31 124.3 . . ?
Fe1 C31 H31 122.8 . . ?
C33 C32 C27 114.1(7) . . ?
C33 C32 C35 109.4(7) . . ?
C27 C32 C35 110.5(7) . . ?
C33 C32 C34 108.9(8) . . ?
C27 C32 C34 105.7(6) . . ?
C35 C32 C34 108.0(7) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C30 C36 C37 112.4(7) . . ?
C30 C36 C38 112.1(6) . . ?
C37 C36 C38 109.8(7) . . ?
C30 C36 C39 106.7(7) . . ?
C37 C36 C39 107.3(7) . . ?
C38 C36 C39 108.3(7) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 N1 Fe1 177.5(6) . . ?
N1 C40 C41 178.4(8) . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?

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 C1 C2 P2 -48.6(6) . . . . ?
C2 C1 P1 C3 -92.6(6) . . . . ?
C2 C1 P1 C9 164.4(5) . . . . ?
C2 C1 P1 Fe1 39.0(6) . . . . ?
N1 Fe1 P1 C3 -162.5(4) . . . . ?
C29 Fe1 P1 C3 -39.2(4) . . . . ?
C28 Fe1 P1 C3 -72.7(4) . . . . ?
C31 Fe1 P1 C3 12.1(5) . . . . ?
C30 Fe1 P1 C3 -1.0(4) . . . . ?
C27 Fe1 P1 C3 -68.8(6) . . . . ?
P2 Fe1 P1 C3 107.8(3) . . . . ?
N1 Fe1 P1 C9 -37.7(3) . . . . ?
C29 Fe1 P1 C9 85.5(4) . . . . ?
C28 Fe1 P1 C9 52.0(4) . . . . ?
C31 Fe1 P1 C9 136.8(4) . . . . ?
C30 Fe1 P1 C9 123.8(3) . . . . ?
C27 Fe1 P1 C9 55.9(6) . . . . ?
P2 Fe1 P1 C9 -127.4(3) . . . . ?
N1 Fe1 P1 C1 76.9(4) . . . . ?
C29 Fe1 P1 C1 -159.9(4) . . . . ?
C28 Fe1 P1 C1 166.6(4) . . . . ?
C31 Fe1 P1 C1 -108.6(5) . . . . ?
C30 Fe1 P1 C1 -121.6(4) . . . . ?
C27 Fe1 P1 C1 170.5(6) . . . . ?
P2 Fe1 P1 C1 -12.8(3) . . . . ?
C9 P1 C3 C8 130.8(7) . . . . ?
C1 P1 C3 C8 26.4(7) . . . . ?
Fe1 P1 C3 C8 -96.3(6) . . . . ?
C9 P1 C3 C4 -49.1(7) . . . . ?
C1 P1 C3 C4 -153.5(6) . . . . ?
Fe1 P1 C3 C4 83.9(6) . . . . ?
C8 C3 C4 C5 1.7(12) . . . . ?
P1 C3 C4 C5 -178.5(6) . . . . ?
C3 C4 C5 C6 0.0(12) . . . . ?
C4 C5 C6 C7 -1.7(12) . . . . ?
C5 C6 C7 C8 1.7(12) . . . . ?
C4 C3 C8 C7 -1.7(11) . . . . ?
P1 C3 C8 C7 178.5(6) . . . . ?
C6 C7 C8 C3 0.1(12) . . . . ?
C3 P1 C9 C10 114.9(6) . . . . ?
C1 P1 C9 C10 -138.6(6) . . . . ?
Fe1 P1 C9 C10 -20.4(7) . . . . ?
C3 P1 C9 C14 -64.5(6) . . . . ?
C1 P1 C9 C14 41.9(7) . . . . ?
Fe1 P1 C9 C14 160.2(5) . . . . ?
C14 C9 C10 C11 0.9(11) . . . . ?
P1 C9 C10 C11 -178.5(6) . . . . ?
C9 C10 C11 C12 -0.9(11) . . . . ?
C10 C11 C12 C13 1.1(12) . . . . ?
C11 C12 C13 C14 -1.3(13) . . . . ?
C12 C13 C14 C9 1.3(12) . . . . ?
C10 C9 C14 C13 -1.1(11) . . . . ?
P1 C9 C14 C13 178.4(6) . . . . ?
C1 C2 P2 C15 173.6(5) . . . . ?
C1 C2 P2 C21 -81.9(6) . . . . ?
C1 C2 P2 Fe1 38.0(5) . . . . ?
N1 Fe1 P2 C15 141.5(4) . . . . ?
C29 Fe1 P2 C15 -42.0(5) . . . . ?
C28 Fe1 P2 C15 49.5(7) . . . . ?
C31 Fe1 P2 C15 12.3(4) . . . . ?
C30 Fe1 P2 C15 -26.6(4) . . . . ?
C27 Fe1 P2 C15 46.6(4) . . . . ?
P1 Fe1 P2 C15 -131.8(3) . . . . ?
N1 Fe1 P2 C2 -97.6(3) . . . . ?
C29 Fe1 P2 C2 78.9(5) . . . . ?
C28 Fe1 P2 C2 170.4(6) . . . . ?
C31 Fe1 P2 C2 133.2(3) . . . . ?
C30 Fe1 P2 C2 94.3(3) . . . . ?
C27 Fe1 P2 C2 167.5(3) . . . . ?
P1 Fe1 P2 C2 -10.9(3) . . . . ?
N1 Fe1 P2 C21 16.1(3) . . . . ?
C29 Fe1 P2 C21 -167.4(5) . . . . ?
C28 Fe1 P2 C21 -75.9(7) . . . . ?
C31 Fe1 P2 C21 -113.1(3) . . . . ?
C30 Fe1 P2 C21 -152.0(3) . . . . ?
C27 Fe1 P2 C21 -78.8(3) . . . . ?
P1 Fe1 P2 C21 102.8(3) . . . . ?
C2 P2 C15 C16 -5.8(7) . . . . ?
C21 P2 C15 C16 -112.1(6) . . . . ?
Fe1 P2 C15 C16 117.8(6) . . . . ?
C2 P2 C15 C20 173.1(6) . . . . ?
C21 P2 C15 C20 66.8(7) . . . . ?
Fe1 P2 C15 C20 -63.3(7) . . . . ?
C20 C15 C16 C17 -0.4(11) . . . . ?
P2 C15 C16 C17 178.5(6) . . . . ?
C15 C16 C17 C18 -0.2(12) . . . . ?
C16 C17 C18 C19 0.3(12) . . . . ?
C17 C18 C19 C20 0.2(12) . . . . ?
C18 C19 C20 C15 -0.9(12) . . . . ?
C16 C15 C20 C19 0.9(11) . . . . ?
P2 C15 C20 C19 -178.0(6) . . . . ?
C15 P2 C21 C22 106.3(7) . . . . ?
C2 P2 C21 C22 1.3(8) . . . . ?
Fe1 P2 C21 C22 -115.2(6) . . . . ?
C15 P2 C21 C26 -79.3(7) . . . . ?
C2 P2 C21 C26 175.7(6) . . . . ?
Fe1 P2 C21 C26 59.2(7) . . . . ?
C26 C21 C22 C23 -0.1(12) . . . . ?
P2 C21 C22 C23 174.3(6) . . . . ?
C21 C22 C23 C24 1.0(12) . . . . ?
C22 C23 C24 C25 -0.6(12) . . . . ?
C23 C24 C25 C26 -0.8(12) . . . . ?
C24 C25 C26 C21 1.8(13) . . . . ?
C22 C21 C26 C25 -1.3(12) . . . . ?
P2 C21 C26 C25 -175.9(6) . . . . ?
N1 Fe1 C27 C31 -155.0(4) . . . . ?
C29 Fe1 C27 C31 80.4(5) . . . . ?
C28 Fe1 C27 C31 118.5(6) . . . . ?
C30 Fe1 C27 C31 37.0(4) . . . . ?
P1 Fe1 C27 C31 113.0(6) . . . . ?
P2 Fe1 C27 C31 -63.2(4) . . . . ?
N1 Fe1 C27 C28 86.5(5) . . . . ?
C29 Fe1 C27 C28 -38.1(5) . . . . ?
C31 Fe1 C27 C28 -118.5(6) . . . . ?
C30 Fe1 C27 C28 -81.5(5) . . . . ?
P1 Fe1 C27 C28 -5.5(8) . . . . ?
P2 Fe1 C27 C28 178.3(4) . . . . ?
N1 Fe1 C27 C32 -32.9(9) . . . . ?
C29 Fe1 C27 C32 -157.5(10) . . . . ?
C28 Fe1 C27 C32 -119.3(10) . . . . ?
C31 Fe1 C27 C32 122.1(10) . . . . ?
C30 Fe1 C27 C32 159.1(9) . . . . ?
P1 Fe1 C27 C32 -124.9(7) . . . . ?
P2 Fe1 C27 C32 58.9(9) . . . . ?
C31 C27 C28 C29 3.3(8) . . . . ?
C32 C27 C28 C29 -165.0(7) . . . . ?
Fe1 C27 C28 C29 61.2(5) . . . . ?
C31 C27 C28 Fe1 -57.9(5) . . . . ?
C32 C27 C28 Fe1 133.9(7) . . . . ?
N1 Fe1 C28 C29 146.4(5) . . . . ?
C31 Fe1 C28 C29 -80.7(5) . . . . ?
C30 Fe1 C28 C29 -37.1(4) . . . . ?
C27 Fe1 C28 C29 -118.0(7) . . . . ?
P1 Fe1 C28 C29 59.5(5) . . . . ?
P2 Fe1 C28 C29 -121.9(6) . . . . ?
N1 Fe1 C28 C27 -95.6(5) . . . . ?
C29 Fe1 C28 C27 118.0(7) . . . . ?
C31 Fe1 C28 C27 37.2(4) . . . . ?
C30 Fe1 C28 C27 80.9(5) . . . . ?
P1 Fe1 C28 C27 177.5(4) . . . . ?
P2 Fe1 C28 C27 -4.0(9) . . . . ?
C27 C28 C29 C30 -1.2(8) . . . . ?
Fe1 C28 C29 C30 61.8(5) . . . . ?
C27 C28 C29 Fe1 -63.0(5) . . . . ?
N1 Fe1 C29 C28 -41.4(5) . . . . ?
C31 Fe1 C29 C28 80.6(5) . . . . ?
C30 Fe1 C29 C28 119.5(6) . . . . ?
C27 Fe1 C29 C28 37.9(4) . . . . ?
P1 Fe1 C29 C28 -129.4(4) . . . . ?
P2 Fe1 C29 C28 142.7(4) . . . . ?
N1 Fe1 C29 C30 -161.0(4) . . . . ?
C28 Fe1 C29 C30 -119.5(6) . . . . ?
C31 Fe1 C29 C30 -38.9(4) . . . . ?
C27 Fe1 C29 C30 -81.7(5) . . . . ?
P1 Fe1 C29 C30 111.0(4) . . . . ?
P2 Fe1 C29 C30 23.2(7) . . . . ?
C28 C29 C30 C31 -1.3(8) . . . . ?
Fe1 C29 C30 C31 59.2(5) . . . . ?
C28 C29 C30 C36 161.4(7) . . . . ?
Fe1 C29 C30 C36 -138.1(8) . . . . ?
C28 C29 C30 Fe1 -60.5(5) . . . . ?
N1 Fe1 C30 C29 46.7(9) . . . . ?
C28 Fe1 C30 C29 37.2(4) . . . . ?
C31 Fe1 C30 C29 116.5(6) . . . . ?
C27 Fe1 C30 C29 80.4(5) . . . . ?
P1 Fe1 C30 C29 -75.4(4) . . . . ?
P2 Fe1 C30 C29 -166.9(4) . . . . ?
N1 Fe1 C30 C31 -69.8(9) . . . . ?
C29 Fe1 C30 C31 -116.5(6) . . . . ?
C28 Fe1 C30 C31 -79.3(5) . . . . ?
C27 Fe1 C30 C31 -36.2(4) . . . . ?
P1 Fe1 C30 C31 168.1(4) . . . . ?
P2 Fe1 C30 C31 76.5(4) . . . . ?
N1 Fe1 C30 C36 171.7(7) . . . . ?
C29 Fe1 C30 C36 125.0(11) . . . . ?
C28 Fe1 C30 C36 162.2(10) . . . . ?
C31 Fe1 C30 C36 -118.5(11) . . . . ?
C27 Fe1 C30 C36 -154.7(10) . . . . ?
P1 Fe1 C30 C36 49.6(9) . . . . ?
P2 Fe1 C30 C36 -42.0(9) . . . . ?
C28 C27 C31 C30 -4.2(8) . . . . ?
C32 C27 C31 C30 163.8(7) . . . . ?
Fe1 C27 C31 C30 -61.7(5) . . . . ?
C28 C27 C31 Fe1 57.4(5) . . . . ?
C32 C27 C31 Fe1 -134.5(7) . . . . ?
C29 C30 C31 C27 3.4(8) . . . . ?
C36 C30 C31 C27 -160.2(7) . . . . ?
Fe1 C30 C31 C27 62.3(5) . . . . ?
C29 C30 C31 Fe1 -58.9(5) . . . . ?
C36 C30 C31 Fe1 137.4(7) . . . . ?
N1 Fe1 C31 C27 32.8(6) . . . . ?
C29 Fe1 C31 C27 -81.6(5) . . . . ?
C28 Fe1 C31 C27 -37.8(4) . . . . ?
C30 Fe1 C31 C27 -120.3(6) . . . . ?
P1 Fe1 C31 C27 -140.2(4) . . . . ?
P2 Fe1 C31 C27 127.3(4) . . . . ?
N1 Fe1 C31 C30 153.1(4) . . . . ?
C29 Fe1 C31 C30 38.7(5) . . . . ?
C28 Fe1 C31 C30 82.5(5) . . . . ?
C27 Fe1 C31 C30 120.3(6) . . . . ?
P1 Fe1 C31 C30 -19.8(6) . . . . ?
P2 Fe1 C31 C30 -112.4(4) . . . . ?
C31 C27 C32 C33 134.3(8) . . . . ?
C28 C27 C32 C33 -60.0(10) . . . . ?
Fe1 C27 C32 C33 35.7(12) . . . . ?
C31 C27 C32 C35 10.5(10) . . . . ?
C28 C27 C32 C35 176.2(7) . . . . ?
Fe1 C27 C32 C35 -88.0(9) . . . . ?
C31 C27 C32 C34 -106.1(9) . . . . ?
C28 C27 C32 C34 59.6(10) . . . . ?
Fe1 C27 C32 C34 155.3(7) . . . . ?
C29 C30 C36 C37 12.5(11) . . . . ?
C31 C30 C36 C37 172.0(7) . . . . ?
Fe1 C30 C36 C37 -90.3(10) . . . . ?
C29 C30 C36 C38 136.7(8) . . . . ?
C31 C30 C36 C38 -63.8(10) . . . . ?
Fe1 C30 C36 C38 33.9(12) . . . . ?
C29 C30 C36 C39 -104.9(9) . . . . ?
C31 C30 C36 C39 54.7(10) . . . . ?
Fe1 C30 C36 C39 152.3(7) . . . . ?
C29 Fe1 N1 C40 -90(15) . . . . ?
C28 Fe1 N1 C40 -115(15) . . . . ?
C31 Fe1 N1 C40 -174(15) . . . . ?
C30 Fe1 N1 C40 -124(15) . . . . ?
C27 Fe1 N1 C40 -154(15) . . . . ?
P1 Fe1 N1 C40 2(15) . . . . ?
P2 Fe1 N1 C40 88(15) . . . . ?
Fe1 N1 C40 C41 -163(22) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        74.71
_diffrn_measured_fraction_theta_full 0.965
_refine_diff_density_max         1.779
_refine_diff_density_min         -2.356
_refine_diff_density_rms         0.174
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1H
_database_code_depnum_ccdc_archive 'CCDC 1049733'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H60 Fe2 P4'
_chemical_formula_sum            'C62 H60 Fe2 P4'
_chemical_formula_weight         1040.68

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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   10.2438(6)
_cell_length_b                   18.3796(10)
_cell_length_c                   53.779(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10125.4(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    6175
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      25.4

_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4352
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS 2007/2'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            58160
_diffrn_reflns_av_R_equivalents  0.0802
_diffrn_reflns_av_sigmaI/netI    0.0631
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -70
_diffrn_reflns_limit_l_max       67
_diffrn_reflns_theta_min         2.13
_diffrn_reflns_theta_max         27.57
_reflns_number_total             11693
_reflns_number_gt                8997
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer(Allen et al., 2004); PLATON (Spek, 2009)'

_refine_special_details          
; 
 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0426P)²+20.3988P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11693
_refine_ls_number_parameters     621
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0972
_refine_ls_R_factor_gt           0.0717
_refine_ls_wR_factor_ref         0.1449
_refine_ls_wR_factor_gt          0.1364
_refine_ls_goodness_of_fit_ref   1.167
_refine_ls_restrained_S_all      1.167
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.31082(5) 0.12384(3) 0.061460(9) 0.01324(12) Uani 1 1 d . . .
H1 H 0.394(4) 0.057(2) 0.0511(8) 0.031(12) Uiso 1 1 d . . .
P1 P 0.49292(9) 0.16851(5) 0.073924(17) 0.01421(19) Uani 1 1 d . . .
P2 P 0.35895(9) 0.16764(5) 0.025972(17) 0.01373(19) Uani 1 1 d . . .
C1 C 0.1710(3) 0.1659(2) 0.08602(7) 0.0203(8) Uani 1 1 d . . .
H1A H 0.1727 0.2153 0.0938 0.024 Uiso 1 1 calc R . .
C2 C 0.2272(4) 0.1018(2) 0.09600(7) 0.0217(8) Uani 1 1 d . . .
H2A H 0.2748 0.0977 0.1122 0.026 Uiso 1 1 calc R . .
C3 C 0.2017(4) 0.0444(2) 0.07927(7) 0.0236(9) Uani 1 1 d . . .
H3 H 0.2281 -0.0076 0.0816 0.028 Uiso 1 1 calc R . .
C4 C 0.1304(4) 0.0724(2) 0.05882(7) 0.0220(8) Uani 1 1 d . . .
H4 H 0.0969 0.0441 0.0443 0.026 Uiso 1 1 calc R . .
C5 C 0.1122(3) 0.1479(2) 0.06323(7) 0.0203(8) Uani 1 1 d . . .
H5 H 0.0646 0.1824 0.0521 0.024 Uiso 1 1 calc R . .
C6 C 0.6142(4) 0.1076(2) 0.08849(6) 0.0155(7) Uani 1 1 d . . .
C7 C 0.5757(4) 0.0403(2) 0.09723(7) 0.0176(8) Uani 1 1 d . . .
H7 H 0.4878 0.0252 0.0950 0.021 Uiso 1 1 calc R . .
C8 C 0.6631(4) -0.0055(2) 0.10915(7) 0.0219(8) Uani 1 1 d . . .
H8 H 0.6341 -0.0510 0.1154 0.026 Uiso 1 1 calc R . .
C9 C 0.7926(4) 0.0148(2) 0.11193(7) 0.0216(8) Uani 1 1 d . . .
H9 H 0.8523 -0.0165 0.1202 0.026 Uiso 1 1 calc R . .
C10 C 0.8344(4) 0.0810(2) 0.10259(7) 0.0211(8) Uani 1 1 d . . .
H10 H 0.9235 0.0947 0.1041 0.025 Uiso 1 1 calc R . .
C11 C 0.7461(4) 0.1273(2) 0.09107(7) 0.0204(8) Uani 1 1 d . . .
H11 H 0.7751 0.1729 0.0849 0.025 Uiso 1 1 calc R . .
C12 C 0.4889(3) 0.2427(2) 0.09703(7) 0.0165(7) Uani 1 1 d . . .
C13 C 0.4927(4) 0.2268(2) 0.12243(7) 0.0235(8) Uani 1 1 d . . .
H13 H 0.5049 0.1780 0.1277 0.028 Uiso 1 1 calc R . .
C14 C 0.4789(4) 0.2814(2) 0.14003(8) 0.0281(9) Uani 1 1 d . . .
H14 H 0.4816 0.2697 0.1572 0.034 Uiso 1 1 calc R . .
C15 C 0.4612(4) 0.3526(2) 0.13262(8) 0.0276(9) Uani 1 1 d . . .
H15 H 0.4528 0.3901 0.1447 0.033 Uiso 1 1 calc R . .
C16 C 0.4556(4) 0.3692(2) 0.10761(8) 0.0280(9) Uani 1 1 d . . .
H16 H 0.4424 0.4181 0.1025 0.034 Uiso 1 1 calc R . .
C17 C 0.4692(4) 0.3147(2) 0.08995(7) 0.0214(8) Uani 1 1 d . . .
H17 H 0.4651 0.3267 0.0728 0.026 Uiso 1 1 calc R . .
C18 C 0.5852(4) 0.2083(2) 0.04748(7) 0.0186(8) Uani 1 1 d . . .
H18A H 0.5697 0.2614 0.0466 0.022 Uiso 1 1 calc R . .
H18B H 0.6799 0.1999 0.0497 0.022 Uiso 1 1 calc R . .
C19 C 0.5379(3) 0.1713(2) 0.02356(7) 0.0182(8) Uani 1 1 d . . .
H19A H 0.5747 0.1217 0.0222 0.022 Uiso 1 1 calc R . .
H19B H 0.5646 0.1998 0.0088 0.022 Uiso 1 1 calc R . .
C20 C 0.3195(3) 0.2630(2) 0.01807(6) 0.0151(7) Uani 1 1 d . . .
C21 C 0.2629(4) 0.3084(2) 0.03589(7) 0.0166(8) Uani 1 1 d . . .
H21 H 0.2351 0.2885 0.0513 0.020 Uiso 1 1 calc R . .
C22 C 0.2465(4) 0.3828(2) 0.03135(7) 0.0199(8) Uani 1 1 d . . .
H22 H 0.2068 0.4129 0.0435 0.024 Uiso 1 1 calc R . .
C23 C 0.2881(4) 0.4124(2) 0.00911(7) 0.0192(8) Uani 1 1 d . . .
H23 H 0.2789 0.4631 0.0062 0.023 Uiso 1 1 calc R . .
C24 C 0.3433(3) 0.3679(2) -0.00890(7) 0.0189(8) Uani 1 1 d . . .
H24 H 0.3710 0.3881 -0.0243 0.023 Uiso 1 1 calc R . .
C25 C 0.3581(3) 0.2939(2) -0.00446(7) 0.0168(8) Uani 1 1 d . . .
H25 H 0.3952 0.2638 -0.0170 0.020 Uiso 1 1 calc R . .
C26 C 0.3082(4) 0.1198(2) -0.00227(6) 0.0156(7) Uani 1 1 d . . .
C27 C 0.3940(4) 0.0765(2) -0.01612(7) 0.0215(8) Uani 1 1 d . . .
H27 H 0.4832 0.0734 -0.0114 0.026 Uiso 1 1 calc R . .
C28 C 0.3496(4) 0.0382(2) -0.03664(7) 0.0230(9) Uani 1 1 d . . .
H28 H 0.4088 0.0091 -0.0459 0.028 Uiso 1 1 calc R . .
C29 C 0.2199(4) 0.0420(2) -0.04379(7) 0.0247(9) Uani 1 1 d . . .
H29 H 0.1903 0.0160 -0.0580 0.030 Uiso 1 1 calc R . .
C30 C 0.1332(4) 0.0843(2) -0.02997(7) 0.0232(9) Uani 1 1 d . . .
H30 H 0.0438 0.0866 -0.0346 0.028 Uiso 1 1 calc R . .
C31 C 0.1772(4) 0.1233(2) -0.00940(7) 0.0195(8) Uani 1 1 d . . .
H31 H 0.1178 0.1523 -0.0002 0.023 Uiso 1 1 calc R . .
Fe2 Fe 0.12600(6) 0.27342(3) 0.188945(11) 0.02507(15) Uani 1 1 d . . .
H2 H 0.201(5) 0.260(3) 0.1660(9) 0.051(15) Uiso 1 1 d . . .
P3 P 0.13703(10) 0.15803(6) 0.186204(19) 0.0233(2) Uani 1 1 d . . .
P4 P -0.04320(10) 0.26848(6) 0.166017(18) 0.0201(2) Uani 1 1 d . . .
C32 C 0.2771(6) 0.3172(4) 0.20958(14) 0.070(2) Uani 1 1 d . . .
H32 H 0.3704 0.3013 0.2087 0.084 Uiso 1 1 calc R . .
C33 C 0.1835(8) 0.2877(4) 0.22527(11) 0.075(2) Uani 1 1 d . . .
H33 H 0.1982 0.2481 0.2377 0.090 Uiso 1 1 calc R . .
C34 C 0.0632(6) 0.3261(3) 0.22127(9) 0.0514(16) Uani 1 1 d . . .
H34 H -0.0214 0.3190 0.2302 0.062 Uiso 1 1 calc R . .
C35 C 0.0914(5) 0.3782(3) 0.20246(9) 0.0422(13) Uani 1 1 d . . .
H35 H 0.0268 0.4132 0.1953 0.051 Uiso 1 1 calc R . .
C36 C 0.2210(6) 0.3722(3) 0.19502(13) 0.0592(17) Uani 1 1 d . . .
H36 H 0.2663 0.4026 0.1823 0.071 Uiso 1 1 calc R . .
C37 C 0.0874(4) 0.1027(3) 0.21316(8) 0.0322(10) Uani 1 1 d . . .
C38 C -0.0166(6) 0.1284(4) 0.22743(11) 0.073(2) Uani 1 1 d . . .
H38 H -0.0584 0.1727 0.2230 0.087 Uiso 1 1 calc R . .
C39 C -0.0592(7) 0.0898(4) 0.24790(12) 0.083(2) Uani 1 1 d . . .
H39 H -0.1318 0.1070 0.2572 0.100 Uiso 1 1 calc R . .
C40 C 0.0024(6) 0.0272(3) 0.25488(10) 0.0565(16) Uani 1 1 d . . .
H40 H -0.0271 0.0013 0.2691 0.068 Uiso 1 1 calc R . .
C41 C 0.1055(5) 0.0019(3) 0.24164(9) 0.0415(12) Uani 1 1 d . . .
H41 H 0.1498 -0.0409 0.2468 0.050 Uiso 1 1 calc R . .
C42 C 0.1461(5) 0.0394(2) 0.22035(8) 0.0302(10) Uani 1 1 d . . .
H42 H 0.2160 0.0205 0.2107 0.036 Uiso 1 1 calc R . .
C43 C 0.2926(4) 0.1152(2) 0.17788(8) 0.0260(9) Uani 1 1 d . . .
C44 C 0.4072(5) 0.1444(3) 0.18760(11) 0.0471(14) Uani 1 1 d . . .
H44 H 0.4024 0.1858 0.1981 0.057 Uiso 1 1 calc R . .
C45 C 0.5288(5) 0.1142(3) 0.18216(12) 0.0506(15) Uani 1 1 d . . .
H45 H 0.6058 0.1336 0.1894 0.061 Uiso 1 1 calc R . .
C46 C 0.5360(5) 0.0560(3) 0.16612(10) 0.0425(13) Uani 1 1 d . . .
H46 H 0.6189 0.0369 0.1616 0.051 Uiso 1 1 calc R . .
C47 C 0.4254(5) 0.0256(3) 0.15667(9) 0.0395(12) Uani 1 1 d . . .
H47 H 0.4310 -0.0156 0.1460 0.047 Uiso 1 1 calc R . .
C48 C 0.3044(5) 0.0548(3) 0.16264(8) 0.0320(10) Uani 1 1 d . . .
H48 H 0.2278 0.0329 0.1561 0.038 Uiso 1 1 calc R . .
C49 C 0.0265(4) 0.1265(2) 0.16113(8) 0.0273(9) Uani 1 1 d . . .
H49A H 0.0698 0.1316 0.1448 0.033 Uiso 1 1 calc R . .
H49B H 0.0043 0.0746 0.1636 0.033 Uiso 1 1 calc R . .
C50 C -0.0968(4) 0.1726(2) 0.16186(8) 0.0264(9) Uani 1 1 d . . .
H50B H -0.1534 0.1574 0.1759 0.032 Uiso 1 1 calc R . .
H50A H -0.1464 0.1672 0.1462 0.032 Uiso 1 1 calc R . .
C51 C -0.1898(4) 0.3155(2) 0.17748(7) 0.0256(9) Uani 1 1 d . . .
C52 C -0.2581(5) 0.2879(3) 0.19790(8) 0.0447(14) Uani 1 1 d . . .
H52 H -0.2367 0.2413 0.2043 0.054 Uiso 1 1 calc R . .
C53 C -0.3570(5) 0.3283(4) 0.20882(9) 0.0608(19) Uani 1 1 d . . .
H53 H -0.4039 0.3087 0.2225 0.073 Uiso 1 1 calc R . .
C54 C -0.3879(5) 0.3963(4) 0.20005(9) 0.0545(17) Uani 1 1 d . . .
H54 H -0.4553 0.4236 0.2078 0.065 Uiso 1 1 calc R . .
C55 C -0.3213(5) 0.4249(3) 0.17999(10) 0.0439(13) Uani 1 1 d . . .
H55 H -0.3429 0.4718 0.1738 0.053 Uiso 1 1 calc R . .
C56 C -0.2219(4) 0.3845(3) 0.16885(8) 0.0300(10) Uani 1 1 d . . .
H56 H -0.1755 0.4044 0.1552 0.036 Uiso 1 1 calc R . .
C57 C -0.0358(4) 0.3003(2) 0.13337(7) 0.0179(8) Uani 1 1 d . . .
C58 C 0.0789(4) 0.3309(2) 0.12426(7) 0.0211(8) Uani 1 1 d . . .
H58 H 0.1517 0.3374 0.1350 0.025 Uiso 1 1 calc R . .
C59 C 0.0873(4) 0.3522(2) 0.09946(8) 0.0250(9) Uani 1 1 d . . .
H59 H 0.1660 0.3729 0.0933 0.030 Uiso 1 1 calc R . .
C60 C -0.0174(4) 0.3434(2) 0.08376(7) 0.0255(9) Uani 1 1 d . . .
H60 H -0.0107 0.3576 0.0668 0.031 Uiso 1 1 calc R . .
C61 C -0.1329(4) 0.3137(2) 0.09268(7) 0.0241(9) Uani 1 1 d . . .
H61 H -0.2054 0.3077 0.0819 0.029 Uiso 1 1 calc R . .
C62 C -0.1424(4) 0.2927(2) 0.11743(7) 0.0215(8) Uani 1 1 d . . .
H62 H -0.2220 0.2731 0.1235 0.026 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C3 2.074(4) . ?
Fe1 C4 2.081(4) . ?
Fe1 C5 2.084(4) . ?
Fe1 C2 2.085(4) . ?
Fe1 C1 2.096(4) . ?
Fe1 P2 2.1292(10) . ?
Fe1 P1 2.1455(10) . ?
Fe1 H1 1.60(4) . ?
P1 C12 1.846(4) . ?
P1 C6 1.846(4) . ?
P1 C18 1.858(4) . ?
P2 C26 1.831(4) . ?
P2 C19 1.839(4) . ?
P2 C20 1.849(4) . ?
C1 C5 1.405(5) . ?
C1 C2 1.418(6) . ?
C1 H1A 1.0000 . ?
C2 C3 1.411(6) . ?
C2 H2A 1.0000 . ?
C3 C4 1.417(6) . ?
C3 H3 1.0000 . ?
C4 C5 1.420(5) . ?
C4 H4 1.0000 . ?
C5 H5 1.0000 . ?
C6 C7 1.381(5) . ?
C6 C11 1.406(5) . ?
C7 C8 1.386(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.387(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.383(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.388(5) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 C17 1.392(5) . ?
C12 C13 1.397(5) . ?
C13 C14 1.386(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.380(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.387(6) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C19 1.533(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C25 1.395(5) . ?
C20 C21 1.396(5) . ?
C21 C22 1.399(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.381(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.389(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(5) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C31 1.397(5) . ?
C26 C27 1.400(5) . ?
C27 C28 1.386(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.385(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.395(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.393(5) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
Fe2 C33 2.057(5) . ?
Fe2 C32 2.068(5) . ?
Fe2 C36 2.085(5) . ?
Fe2 C35 2.089(5) . ?
Fe2 C34 2.091(5) . ?
Fe2 P3 2.1289(13) . ?
Fe2 P4 2.1290(12) . ?
Fe2 H2 1.48(5) . ?
P3 C43 1.833(4) . ?
P3 C37 1.842(4) . ?
P3 C49 1.854(4) . ?
P4 C51 1.839(4) . ?
P4 C57 1.852(4) . ?
P4 C50 1.860(4) . ?
C32 C33 1.388(10) . ?
C32 C36 1.402(9) . ?
C32 H32 1.0000 . ?
C33 C34 1.436(8) . ?
C33 H33 1.0000 . ?
C34 C35 1.423(8) . ?
C34 H34 1.0000 . ?
C35 C36 1.391(8) . ?
C35 H35 1.0000 . ?
C36 H36 1.0000 . ?
C37 C42 1.365(6) . ?
C37 C38 1.395(7) . ?
C38 C39 1.380(7) . ?
C38 H38 0.9500 . ?
C39 C40 1.365(8) . ?
C39 H39 0.9500 . ?
C40 C41 1.356(8) . ?
C40 H40 0.9500 . ?
C41 C42 1.400(6) . ?
C41 H41 0.9500 . ?
C42 H42 0.9500 . ?
C43 C48 1.384(6) . ?
C43 C44 1.393(6) . ?
C44 C45 1.395(6) . ?
C44 H44 0.9500 . ?
C45 C46 1.377(7) . ?
C45 H45 0.9500 . ?
C46 C47 1.362(7) . ?
C46 H46 0.9500 . ?
C47 C48 1.389(6) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C49 C50 1.521(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50B 0.9900 . ?
C50 H50A 0.9900 . ?
C51 C56 1.390(6) . ?
C51 C52 1.398(6) . ?
C52 C53 1.386(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.373(8) . ?
C53 H53 0.9500 . ?
C54 C55 1.381(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(6) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.393(5) . ?
C57 C62 1.395(5) . ?
C58 C59 1.392(6) . ?
C58 H58 0.9500 . ?
C59 C60 1.374(6) . ?
C59 H59 0.9500 . ?
C60 C61 1.388(6) . ?
C60 H60 0.9500 . ?
C61 C62 1.389(5) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 Fe1 C4 39.89(16) . . ?
C3 Fe1 C5 66.57(15) . . ?
C4 Fe1 C5 39.87(15) . . ?
C3 Fe1 C2 39.67(16) . . ?
C4 Fe1 C2 66.90(15) . . ?
C5 Fe1 C2 66.41(15) . . ?
C3 Fe1 C1 66.46(16) . . ?
C4 Fe1 C1 66.65(15) . . ?
C5 Fe1 C1 39.27(15) . . ?
C2 Fe1 C1 39.64(15) . . ?
C3 Fe1 P2 143.62(12) . . ?
C4 Fe1 P2 108.44(12) . . ?
C5 Fe1 P2 100.75(11) . . ?
C2 Fe1 P2 165.25(12) . . ?
C1 Fe1 P2 125.68(11) . . ?
C3 Fe1 P1 126.43(12) . . ?
C4 Fe1 P1 165.34(12) . . ?
C5 Fe1 P1 138.86(12) . . ?
C2 Fe1 P1 98.81(11) . . ?
C1 Fe1 P1 104.83(11) . . ?
P2 Fe1 P1 86.22(4) . . ?
C3 Fe1 H1 84.6(15) . . ?
C4 Fe1 H1 95.7(15) . . ?
C5 Fe1 H1 134.4(15) . . ?
C2 Fe1 H1 112.3(15) . . ?
C1 Fe1 H1 150.3(15) . . ?
P2 Fe1 H1 81.7(15) . . ?
P1 Fe1 H1 86.6(15) . . ?
C12 P1 C6 100.23(16) . . ?
C12 P1 C18 103.66(17) . . ?
C6 P1 C18 102.75(17) . . ?
C12 P1 Fe1 118.26(12) . . ?
C6 P1 Fe1 119.05(12) . . ?
C18 P1 Fe1 110.72(12) . . ?
C26 P2 C19 104.05(17) . . ?
C26 P2 C20 101.69(16) . . ?
C19 P2 C20 99.60(17) . . ?
C26 P2 Fe1 119.75(12) . . ?
C19 P2 Fe1 107.93(12) . . ?
C20 P2 Fe1 120.93(12) . . ?
C5 C1 C2 108.0(4) . . ?
C5 C1 Fe1 69.9(2) . . ?
C2 C1 Fe1 69.8(2) . . ?
C5 C1 H1A 126.0 . . ?
C2 C1 H1A 126.0 . . ?
Fe1 C1 H1A 126.0 . . ?
C3 C2 C1 107.8(3) . . ?
C3 C2 Fe1 69.7(2) . . ?
C1 C2 Fe1 70.6(2) . . ?
C3 C2 H2A 126.1 . . ?
C1 C2 H2A 126.1 . . ?
Fe1 C2 H2A 126.1 . . ?
C2 C3 C4 108.5(4) . . ?
C2 C3 Fe1 70.6(2) . . ?
C4 C3 Fe1 70.3(2) . . ?
C2 C3 H3 125.7 . . ?
C4 C3 H3 125.7 . . ?
Fe1 C3 H3 125.7 . . ?
C3 C4 C5 107.1(3) . . ?
C3 C4 Fe1 69.8(2) . . ?
C5 C4 Fe1 70.2(2) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 H4 126.4 . . ?
Fe1 C4 H4 126.4 . . ?
C1 C5 C4 108.6(3) . . ?
C1 C5 Fe1 70.8(2) . . ?
C4 C5 Fe1 69.9(2) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 H5 125.7 . . ?
Fe1 C5 H5 125.7 . . ?
C7 C6 C11 118.1(3) . . ?
C7 C6 P1 119.7(3) . . ?
C11 C6 P1 122.2(3) . . ?
C6 C7 C8 121.1(4) . . ?
C6 C7 H7 119.4 . . ?
C8 C7 H7 119.4 . . ?
C7 C8 C9 120.3(4) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C10 C9 C8 119.6(4) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C9 C10 C11 119.9(4) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 C6 120.9(4) . . ?
C10 C11 H11 119.6 . . ?
C6 C11 H11 119.6 . . ?
C17 C12 C13 118.1(3) . . ?
C17 C12 P1 121.5(3) . . ?
C13 C12 P1 120.2(3) . . ?
C14 C13 C12 120.9(4) . . ?
C14 C13 H13 119.6 . . ?
C12 C13 H13 119.6 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14 119.9 . . ?
C13 C14 H14 119.9 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C14 C15 H15 120.1 . . ?
C15 C16 C17 120.2(4) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 H16 119.9 . . ?
C16 C17 C12 120.9(4) . . ?
C16 C17 H17 119.5 . . ?
C12 C17 H17 119.5 . . ?
C19 C18 P1 107.9(2) . . ?
C19 C18 H18A 110.1 . . ?
P1 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
P1 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C18 C19 P2 105.8(2) . . ?
C18 C19 H19A 110.6 . . ?
P2 C19 H19A 110.6 . . ?
C18 C19 H19B 110.6 . . ?
P2 C19 H19B 110.6 . . ?
H19A C19 H19B 108.7 . . ?
C25 C20 C21 118.1(3) . . ?
C25 C20 P2 121.5(3) . . ?
C21 C20 P2 120.0(3) . . ?
C20 C21 C22 120.9(3) . . ?
C20 C21 H21 119.6 . . ?
C22 C21 H21 119.6 . . ?
C23 C22 C21 120.0(4) . . ?
C23 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
C22 C23 C24 119.8(4) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 H23 120.1 . . ?
C23 C24 C25 120.1(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C24 C25 C20 121.1(3) . . ?
C24 C25 H25 119.5 . . ?
C20 C25 H25 119.5 . . ?
C31 C26 C27 118.9(3) . . ?
C31 C26 P2 118.6(3) . . ?
C27 C26 P2 122.4(3) . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C26 C27 H27 119.8 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 119.4(4) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 120.2(4) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C26 120.4(4) . . ?
C30 C31 H31 119.8 . . ?
C26 C31 H31 119.8 . . ?
C33 Fe2 C32 39.3(3) . . ?
C33 Fe2 C36 66.8(3) . . ?
C32 Fe2 C36 39.5(2) . . ?
C33 Fe2 C35 66.5(2) . . ?
C32 Fe2 C35 65.3(2) . . ?
C36 Fe2 C35 38.9(2) . . ?
C33 Fe2 C34 40.5(2) . . ?
C32 Fe2 C34 66.7(3) . . ?
C36 Fe2 C34 67.1(3) . . ?
C35 Fe2 C34 39.8(2) . . ?
C33 Fe2 P3 100.22(19) . . ?
C32 Fe2 P3 112.64(18) . . ?
C36 Fe2 P3 148.56(16) . . ?
C35 Fe2 P3 162.10(16) . . ?
C34 Fe2 P3 122.34(17) . . ?
C33 Fe2 P4 142.0(2) . . ?
C32 Fe2 P4 159.55(19) . . ?
C36 Fe2 P4 120.52(18) . . ?
C35 Fe2 P4 95.88(14) . . ?
C34 Fe2 P4 104.53(16) . . ?
P3 Fe2 P4 87.74(5) . . ?
C33 Fe2 H2 131.7(19) . . ?
C32 Fe2 H2 97.0(19) . . ?
C36 Fe2 H2 92(2) . . ?
C35 Fe2 H2 122(2) . . ?
C34 Fe2 H2 159(2) . . ?
P3 Fe2 H2 75.3(19) . . ?
P4 Fe2 H2 86.3(19) . . ?
C43 P3 C37 101.2(2) . . ?
C43 P3 C49 102.6(2) . . ?
C37 P3 C49 103.4(2) . . ?
C43 P3 Fe2 119.42(14) . . ?
C37 P3 Fe2 118.73(16) . . ?
C49 P3 Fe2 109.24(14) . . ?
C51 P4 C57 101.69(18) . . ?
C51 P4 C50 104.1(2) . . ?
C57 P4 C50 101.38(18) . . ?
C51 P4 Fe2 116.80(13) . . ?
C57 P4 Fe2 120.16(13) . . ?
C50 P4 Fe2 110.51(14) . . ?
C33 C32 C36 109.7(6) . . ?
C33 C32 Fe2 69.9(3) . . ?
C36 C32 Fe2 70.9(3) . . ?
C33 C32 H32 125.1 . . ?
C36 C32 H32 125.1 . . ?
Fe2 C32 H32 125.1 . . ?
C32 C33 C34 108.1(6) . . ?
C32 C33 Fe2 70.8(3) . . ?
C34 C33 Fe2 71.0(3) . . ?
C32 C33 H33 125.9 . . ?
C34 C33 H33 125.9 . . ?
Fe2 C33 H33 125.9 . . ?
C35 C34 C33 105.3(6) . . ?
C35 C34 Fe2 70.0(3) . . ?
C33 C34 Fe2 68.5(3) . . ?
C35 C34 H34 127.3 . . ?
C33 C34 H34 127.3 . . ?
Fe2 C34 H34 127.3 . . ?
C36 C35 C34 110.1(5) . . ?
C36 C35 Fe2 70.4(3) . . ?
C34 C35 Fe2 70.2(3) . . ?
C36 C35 H35 124.9 . . ?
C34 C35 H35 124.9 . . ?
Fe2 C35 H35 124.9 . . ?
C35 C36 C32 106.8(6) . . ?
C35 C36 Fe2 70.7(3) . . ?
C32 C36 Fe2 69.6(3) . . ?
C35 C36 H36 126.6 . . ?
C32 C36 H36 126.6 . . ?
Fe2 C36 H36 126.6 . . ?
C42 C37 C38 117.9(4) . . ?
C42 C37 P3 124.9(4) . . ?
C38 C37 P3 117.2(4) . . ?
C39 C38 C37 120.5(6) . . ?
C39 C38 H38 119.8 . . ?
C37 C38 H38 119.8 . . ?
C40 C39 C38 120.4(6) . . ?
C40 C39 H39 119.8 . . ?
C38 C39 H39 119.8 . . ?
C41 C40 C39 120.3(5) . . ?
C41 C40 H40 119.8 . . ?
C39 C40 H40 119.8 . . ?
C40 C41 C42 119.5(5) . . ?
C40 C41 H41 120.3 . . ?
C42 C41 H41 120.3 . . ?
C37 C42 C41 121.3(5) . . ?
C37 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C48 C43 C44 117.3(4) . . ?
C48 C43 P3 124.4(3) . . ?
C44 C43 P3 118.4(3) . . ?
C43 C44 C45 121.4(5) . . ?
C43 C44 H44 119.3 . . ?
C45 C44 H44 119.3 . . ?
C46 C45 C44 119.2(5) . . ?
C46 C45 H45 120.4 . . ?
C44 C45 H45 120.4 . . ?
C47 C46 C45 120.6(5) . . ?
C47 C46 H46 119.7 . . ?
C45 C46 H46 119.7 . . ?
C46 C47 C48 119.8(5) . . ?
C46 C47 H47 120.1 . . ?
C48 C47 H47 120.1 . . ?
C43 C48 C47 121.7(5) . . ?
C43 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C50 C49 P3 108.3(3) . . ?
C50 C49 H49A 110.0 . . ?
P3 C49 H49A 110.0 . . ?
C50 C49 H49B 110.0 . . ?
P3 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
C49 C50 P4 106.6(3) . . ?
C49 C50 H50B 110.4 . . ?
P4 C50 H50B 110.4 . . ?
C49 C50 H50A 110.4 . . ?
P4 C50 H50A 110.4 . . ?
H50B C50 H50A 108.6 . . ?
C56 C51 C52 118.4(4) . . ?
C56 C51 P4 120.7(3) . . ?
C52 C51 P4 120.1(4) . . ?
C53 C52 C51 120.3(5) . . ?
C53 C52 H52 119.8 . . ?
C51 C52 H52 119.8 . . ?
C54 C53 C52 120.7(5) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
C53 C54 C55 120.1(5) . . ?
C53 C54 H54 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 C56 119.6(5) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C51 C56 C55 121.0(4) . . ?
C51 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C58 C57 C62 119.0(3) . . ?
C58 C57 P4 119.7(3) . . ?
C62 C57 P4 121.3(3) . . ?
C59 C58 C57 120.2(4) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C60 C59 C58 120.5(4) . . ?
C60 C59 H59 119.7 . . ?
C58 C59 H59 119.7 . . ?
C59 C60 C61 119.9(4) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C60 C61 C62 120.0(4) . . ?
C60 C61 H61 120.0 . . ?
C62 C61 H61 120.0 . . ?
C61 C62 C57 120.4(4) . . ?
C61 C62 H62 119.8 . . ?
C57 C62 H62 119.8 . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.302
_refine_diff_density_min         -0.703
_refine_diff_density_rms         0.093
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_2H
_database_code_depnum_ccdc_archive 'CCDC 1049734'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H40 Fe P2'
_chemical_formula_sum            'C36 H40 Fe P2'
_chemical_formula_weight         590.47

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   8.35153(11)
_cell_length_b                   55.5074(9)
_cell_length_c                   19.5329(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.0754(13)
_cell_angle_gamma                90.00
_cell_volume                     9054.9(2)
_cell_formula_units_Z            12
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    10489
_cell_measurement_theta_min      3.9
_cell_measurement_theta_max      69.86

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.6311
_exptl_crystal_size_mid          0.0933
_exptl_crystal_size_min          0.0825
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3744
_exptl_absorpt_coefficient_mu    5.171
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.36
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd., 
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET) 
(compiled Jan  5 2010,16:28:46) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31121
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_sigmaI/netI    0.1219
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_k_max       62
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.91
_diffrn_reflns_theta_max         69.99
_reflns_number_total             16513
_reflns_number_gt                12611
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.36 (release 02-08-2010 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'


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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+84.1443P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0000042(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         16513
_refine_ls_number_parameters     1082
_refine_ls_number_restraints     483
_refine_ls_R_factor_all          0.1220
_refine_ls_R_factor_gt           0.0976
_refine_ls_wR_factor_ref         0.2262
_refine_ls_wR_factor_gt          0.2137
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_restrained_S_all      1.121
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.80893(12) 0.236184(19) 0.90792(5) 0.0107(2) Uani 1 1 d DU . .
H1 H 0.716(9) 0.2119(11) 0.9150(9) 0.11(6) Uiso 1 1 d D . .
C1 C 0.4304(7) 0.23424(12) 0.8732(3) 0.0140(10) Uani 1 1 d U . .
H1A H 0.3417 0.2391 0.8424 0.017 Uiso 1 1 calc R . .
H1B H 0.4178 0.2170 0.8851 0.017 Uiso 1 1 calc R . .
C2 C 0.4326(8) 0.24995(13) 0.9380(3) 0.0160(10) Uani 1 1 d U . .
H2A H 0.3430 0.2455 0.9686 0.019 Uiso 1 1 calc R . .
H2B H 0.4211 0.2672 0.9256 0.019 Uiso 1 1 calc R . .
P1 P 0.62825(18) 0.23977(3) 0.83189(8) 0.0108(3) Uani 1 1 d DU . .
C3 C 0.6332(8) 0.21843(12) 0.7602(3) 0.0127(10) Uani 1 1 d U . .
C4 C 0.7022(9) 0.22482(14) 0.6974(3) 0.0196(13) Uani 1 1 d U . .
H4 H 0.7343 0.2410 0.6899 0.024 Uiso 1 1 calc R . .
C5 C 0.7247(10) 0.20782(14) 0.6458(4) 0.0251(15) Uani 1 1 d U . .
H5 H 0.7726 0.2124 0.6037 0.030 Uiso 1 1 calc R . .
C6 C 0.6769(10) 0.18420(14) 0.6559(4) 0.0266(15) Uani 1 1 d U . .
H6 H 0.6924 0.1725 0.6210 0.032 Uiso 1 1 calc R . .
C7 C 0.6065(10) 0.17774(14) 0.7172(4) 0.0262(15) Uani 1 1 d U . .
H7 H 0.5713 0.1616 0.7239 0.031 Uiso 1 1 calc R . .
C8 C 0.5869(9) 0.19466(13) 0.7690(4) 0.0184(12) Uani 1 1 d U . .
H8 H 0.5409 0.1898 0.8113 0.022 Uiso 1 1 calc R . .
C9 C 0.5744(8) 0.26798(12) 0.7875(3) 0.0133(10) Uani 1 1 d U . .
C10 C 0.6387(8) 0.28984(12) 0.8096(4) 0.0153(11) Uani 1 1 d U . .
H10 H 0.7191 0.2899 0.8441 0.018 Uiso 1 1 calc R . .
C11 C 0.5861(9) 0.31168(14) 0.7816(4) 0.0237(14) Uani 1 1 d U . .
H11 H 0.6306 0.3265 0.7970 0.028 Uiso 1 1 calc R . .
C12 C 0.4689(9) 0.31171(13) 0.7311(4) 0.0214(14) Uani 1 1 d U . .
H12 H 0.4328 0.3265 0.7122 0.026 Uiso 1 1 calc R . .
C13 C 0.4048(9) 0.29018(13) 0.7082(4) 0.0216(14) Uani 1 1 d U . .
H13 H 0.3238 0.2902 0.6740 0.026 Uiso 1 1 calc R . .
C14 C 0.4593(8) 0.26836(13) 0.7355(4) 0.0159(12) Uani 1 1 d U . .
H14 H 0.4174 0.2536 0.7185 0.019 Uiso 1 1 calc R . .
P2 P 0.62827(19) 0.24476(3) 0.98196(8) 0.0114(3) Uani 1 1 d DU . .
C15 C 0.6533(8) 0.27150(13) 1.0363(4) 0.0183(11) Uani 1 1 d U . .
C16 C 0.7034(8) 0.26994(14) 1.1046(3) 0.0181(12) Uani 1 1 d U . .
H16 H 0.7065 0.2546 1.1260 0.022 Uiso 1 1 calc R . .
C17 C 0.7486(10) 0.29012(15) 1.1419(4) 0.0276(15) Uani 1 1 d U . .
H17 H 0.7844 0.2886 1.1878 0.033 Uiso 1 1 calc R . .
C18 C 0.7408(10) 0.31267(15) 1.1107(4) 0.0276(15) Uani 1 1 d U . .
H18 H 0.7725 0.3266 1.1356 0.033 Uiso 1 1 calc R . .
C19 C 0.6881(10) 0.31491(15) 1.0451(5) 0.0302(16) Uani 1 1 d U . .
H19 H 0.6814 0.3304 1.0245 0.036 Uiso 1 1 calc R . .
C20 C 0.6443(10) 0.29464(13) 1.0082(4) 0.0230(14) Uani 1 1 d U . .
H20 H 0.6070 0.2965 0.9625 0.028 Uiso 1 1 calc R . .
C21 C 0.5671(8) 0.22192(12) 1.0454(3) 0.0135(10) Uani 1 1 d U . .
C22 C 0.6279(9) 0.19876(13) 1.0439(4) 0.0181(12) Uani 1 1 d U . .
H22 H 0.7108 0.1950 1.0124 0.022 Uiso 1 1 calc R . .
C23 C 0.5711(9) 0.18084(14) 1.0871(4) 0.0231(14) Uani 1 1 d U . .
H23 H 0.6166 0.1652 1.0858 0.028 Uiso 1 1 calc R . .
C24 C 0.4472(9) 0.18597(14) 1.1323(4) 0.0220(14) Uani 1 1 d U . .
H24 H 0.4052 0.1736 1.1609 0.026 Uiso 1 1 calc R . .
C25 C 0.3853(9) 0.20895(14) 1.1357(3) 0.0198(13) Uani 1 1 d U . .
H25 H 0.3022 0.2125 1.1673 0.024 Uiso 1 1 calc R . .
C26 C 0.4440(8) 0.22699(13) 1.0931(3) 0.0161(11) Uani 1 1 d U . .
H26 H 0.4012 0.2428 1.0959 0.019 Uiso 1 1 calc R . .
C27 C 1.0112(8) 0.24955(13) 0.8562(4) 0.0158(7) Uani 1 1 d U . .
C28 C 1.0164(7) 0.22397(13) 0.8614(4) 0.0153(8) Uani 1 1 d U . .
C29 C 1.0192(8) 0.21792(13) 0.9324(4) 0.0169(8) Uani 1 1 d U . .
C30 C 1.0133(8) 0.23956(14) 0.9705(4) 0.0183(8) Uani 1 1 d U . .
C31 C 1.0078(8) 0.25933(13) 0.9230(4) 0.0166(7) Uani 1 1 d U . .
C32 C 1.0255(9) 0.26365(18) 0.7916(4) 0.0338(19) Uani 1 1 d U . .
H32A H 1.1385 0.2672 0.7828 0.051 Uiso 1 1 calc R . .
H32B H 0.9659 0.2788 0.7961 0.051 Uiso 1 1 calc R . .
H32C H 0.9814 0.2543 0.7535 0.051 Uiso 1 1 calc R . .
C33 C 1.0347(10) 0.20625(18) 0.8045(5) 0.0348(19) Uani 1 1 d U . .
H33A H 0.9759 0.1915 0.8156 0.052 Uiso 1 1 calc R . .
H33B H 1.1484 0.2025 0.7983 0.052 Uiso 1 1 calc R . .
H33C H 0.9919 0.2132 0.7621 0.052 Uiso 1 1 calc R . .
C34 C 1.0446(10) 0.19313(16) 0.9619(5) 0.038(2) Uani 1 1 d U . .
H34A H 0.9884 0.1812 0.9336 0.057 Uiso 1 1 calc R . .
H34B H 1.0026 0.1926 1.0087 0.057 Uiso 1 1 calc R . .
H34C H 1.1593 0.1894 0.9625 0.057 Uiso 1 1 calc R . .
C35 C 1.0274(9) 0.2413(2) 1.0469(4) 0.039(2) Uani 1 1 d U . .
H35A H 0.9952 0.2575 1.0618 0.059 Uiso 1 1 calc R . .
H35B H 1.1387 0.2384 1.0606 0.059 Uiso 1 1 calc R . .
H35C H 0.9577 0.2293 1.0683 0.059 Uiso 1 1 calc R . .
C36 C 1.0245(10) 0.28546(15) 0.9417(6) 0.040(2) Uani 1 1 d U . .
H36A H 0.9700 0.2954 0.9074 0.060 Uiso 1 1 calc R . .
H36B H 1.1382 0.2898 0.9433 0.060 Uiso 1 1 calc R . .
H36C H 0.9761 0.2883 0.9867 0.060 Uiso 1 1 calc R . .
Fe2 Fe 0.82046(12) 0.068710(19) 0.60893(5) 0.0125(2) Uani 1 1 d DU . .
H2 H 0.915(7) 0.0440(11) 0.6005(9) 0.02(2) Uiso 1 1 d D . .
C37 C 1.1946(8) 0.08231(14) 0.5746(3) 0.0189(12) Uani 1 1 d U . .
H37A H 1.2831 0.0781 0.5432 0.023 Uiso 1 1 calc R . .
H37B H 1.2053 0.0995 0.5874 0.023 Uiso 1 1 calc R . .
C38 C 1.2005(8) 0.06669(14) 0.6376(3) 0.0169(11) Uani 1 1 d U . .
H38A H 1.2920 0.0713 0.6671 0.020 Uiso 1 1 calc R . .
H38B H 1.2120 0.0495 0.6248 0.020 Uiso 1 1 calc R . .
P3 P 0.99715(19) 0.07688(3) 0.53232(8) 0.0135(3) Uani 1 1 d DU . .
C39 C 0.9708(8) 0.10340(13) 0.4760(4) 0.0185(11) Uani 1 1 d U . .
C40 C 0.9399(8) 0.10167(14) 0.4062(3) 0.0196(12) Uani 1 1 d U . .
H40 H 0.9486 0.0865 0.3841 0.023 Uiso 1 1 calc R . .
C41 C 0.8964(9) 0.12193(16) 0.3680(4) 0.0258(15) Uani 1 1 d U . .
H41 H 0.8747 0.1205 0.3205 0.031 Uiso 1 1 calc R . .
C42 C 0.8851(10) 0.14410(16) 0.3997(4) 0.0304(16) Uani 1 1 d U . .
H42 H 0.8553 0.1579 0.3740 0.036 Uiso 1 1 calc R . .
C43 C 0.9171(10) 0.14611(15) 0.4684(4) 0.0302(16) Uani 1 1 d U . .
H43 H 0.9093 0.1614 0.4902 0.036 Uiso 1 1 calc R . .
C44 C 0.9606(9) 0.12597(14) 0.5065(4) 0.0222(13) Uani 1 1 d U . .
H44 H 0.9838 0.1277 0.5539 0.027 Uiso 1 1 calc R . .
C45 C 1.0536(8) 0.05363(13) 0.4695(3) 0.0165(11) Uani 1 1 d U . .
C46 C 1.1804(9) 0.05734(15) 0.4236(4) 0.0214(13) Uani 1 1 d U . .
H46 H 1.2389 0.0720 0.4252 0.026 Uiso 1 1 calc R . .
C47 C 1.2216(9) 0.03986(16) 0.3756(4) 0.0248(14) Uani 1 1 d U . .
H47 H 1.3069 0.0427 0.3445 0.030 Uiso 1 1 calc R . .
C48 C 1.1385(10) 0.01841(15) 0.3732(4) 0.0261(15) Uani 1 1 d U . .
H48 H 1.1672 0.0065 0.3406 0.031 Uiso 1 1 calc R . .
C49 C 1.0128(10) 0.01425(14) 0.4183(4) 0.0229(13) Uani 1 1 d U . .
H49 H 0.9551 -0.0005 0.4165 0.027 Uiso 1 1 calc R . .
C50 C 0.9714(9) 0.03200(13) 0.4666(3) 0.0180(12) Uani 1 1 d U . .
H50 H 0.8860 0.0291 0.4976 0.022 Uiso 1 1 calc R . .
P4 P 1.00912(19) 0.07180(3) 0.68249(8) 0.0132(3) Uani 1 1 d DU . .
C51 C 1.0157(8) 0.05028(13) 0.7544(3) 0.0150(11) Uani 1 1 d U . .
C52 C 0.9693(8) 0.05702(13) 0.8199(3) 0.0167(12) Uani 1 1 d U . .
H52 H 0.9410 0.0733 0.8290 0.020 Uiso 1 1 calc R . .
C53 C 0.9641(10) 0.03997(14) 0.8723(4) 0.0240(14) Uani 1 1 d U . .
H53 H 0.9310 0.0447 0.9168 0.029 Uiso 1 1 calc R . .
C54 C 1.0067(10) 0.01618(15) 0.8604(4) 0.0269(16) Uani 1 1 d U . .
H54 H 1.0052 0.0047 0.8965 0.032 Uiso 1 1 calc R . .
C55 C 1.0514(10) 0.00937(15) 0.7947(4) 0.0284(16) Uani 1 1 d U . .
H55 H 1.0795 -0.0069 0.7854 0.034 Uiso 1 1 calc R . .
C56 C 1.0549(10) 0.02642(14) 0.7425(4) 0.0232(14) Uani 1 1 d U . .
H56 H 1.0849 0.0216 0.6977 0.028 Uiso 1 1 calc R . .
C57 C 1.0648(8) 0.10022(13) 0.7260(3) 0.0140(10) Uani 1 1 d U . .
C58 C 0.9934(8) 0.12173(13) 0.7046(3) 0.0159(11) Uani 1 1 d U . .
H58 H 0.9092 0.1213 0.6719 0.019 Uiso 1 1 calc R . .
C59 C 1.0451(9) 0.14388(14) 0.7309(4) 0.0215(13) Uani 1 1 d U . .
H59 H 0.9932 0.1583 0.7174 0.026 Uiso 1 1 calc R . .
C60 C 1.1713(9) 0.14469(14) 0.7764(4) 0.0226(14) Uani 1 1 d U . .
H60 H 1.2081 0.1597 0.7935 0.027 Uiso 1 1 calc R . .
C61 C 1.2449(8) 0.12333(14) 0.7974(4) 0.0198(13) Uani 1 1 d U . .
H61 H 1.3325 0.1239 0.8284 0.024 Uiso 1 1 calc R . .
C62 C 1.1910(8) 0.10137(13) 0.7733(3) 0.0156(11) Uani 1 1 d U . .
H62 H 1.2399 0.0869 0.7889 0.019 Uiso 1 1 calc R . .
C63 C 0.6053(8) 0.05322(13) 0.5791(4) 0.0166(8) Uani 1 1 d U . .
C64 C 0.6101(8) 0.07724(13) 0.5530(3) 0.0172(7) Uani 1 1 d U . .
C65 C 0.6239(8) 0.09331(13) 0.6107(4) 0.0172(7) Uani 1 1 d U . .
C66 C 0.6286(8) 0.07943(13) 0.6709(3) 0.0164(7) Uani 1 1 d U . .
C67 C 0.6142(8) 0.05463(13) 0.6517(3) 0.0151(8) Uani 1 1 d U . .
C68 C 0.5654(9) 0.03126(15) 0.5376(4) 0.0289(16) Uani 1 1 d U . .
H68A H 0.4493 0.0286 0.5383 0.043 Uiso 1 1 calc R . .
H68B H 0.6198 0.0172 0.5572 0.043 Uiso 1 1 calc R . .
H68C H 0.6008 0.0336 0.4903 0.043 Uiso 1 1 calc R . .
C69 C 0.5901(9) 0.08509(17) 0.4805(4) 0.0278(16) Uani 1 1 d U . .
H69A H 0.6337 0.0727 0.4499 0.042 Uiso 1 1 calc R . .
H69B H 0.6475 0.1003 0.4733 0.042 Uiso 1 1 calc R . .
H69C H 0.4761 0.0874 0.4706 0.042 Uiso 1 1 calc R . .
C70 C 0.6046(9) 0.12022(14) 0.6064(5) 0.0273(15) Uani 1 1 d U . .
H70A H 0.6603 0.1263 0.5657 0.041 Uiso 1 1 calc R . .
H70B H 0.6504 0.1277 0.6475 0.041 Uiso 1 1 calc R . .
H70C H 0.4906 0.1242 0.6032 0.041 Uiso 1 1 calc R . .
C71 C 0.6273(8) 0.08859(15) 0.7433(4) 0.0234(14) Uani 1 1 d U . .
H71A H 0.6864 0.1038 0.7457 0.035 Uiso 1 1 calc R . .
H71B H 0.6783 0.0767 0.7734 0.035 Uiso 1 1 calc R . .
H71C H 0.5166 0.0912 0.7580 0.035 Uiso 1 1 calc R . .
C72 C 0.5970(9) 0.03388(14) 0.7012(4) 0.0236(14) Uani 1 1 d U . .
H72A H 0.4876 0.0336 0.7193 0.035 Uiso 1 1 calc R . .
H72B H 0.6729 0.0359 0.7390 0.035 Uiso 1 1 calc R . .
H72C H 0.6192 0.0187 0.6774 0.035 Uiso 1 1 calc R . .
Fe3 Fe 0.36391(12) 0.097710(18) 0.10581(5) 0.0110(2) Uani 1 1 d DU . .
H3 H 0.452(8) 0.1224(11) 0.1016(10) 0.03(2) Uiso 1 1 d D . .
C73 C 0.7239(8) 0.10387(13) 0.1632(3) 0.0147(10) Uani 1 1 d U . .
H73A H 0.7313 0.1213 0.1533 0.018 Uiso 1 1 calc R . .
H73B H 0.8030 0.0998 0.1992 0.018 Uiso 1 1 calc R . .
C74 C 0.7569(8) 0.08919(13) 0.0984(3) 0.0165(10) Uani 1 1 d U . .
H74A H 0.7860 0.0725 0.1106 0.020 Uiso 1 1 calc R . .
H74B H 0.8470 0.0964 0.0726 0.020 Uiso 1 1 calc R . .
P5 P 0.51949(19) 0.09603(3) 0.19180(8) 0.0116(3) Uani 1 1 d DU . .
C75 C 0.5615(7) 0.06724(12) 0.2362(3) 0.0125(10) Uani 1 1 d U . .
C76 C 0.6563(8) 0.06641(13) 0.2956(3) 0.0181(12) Uani 1 1 d U . .
H76 H 0.6943 0.0809 0.3157 0.022 Uiso 1 1 calc R . .
C77 C 0.6944(9) 0.04439(14) 0.3249(4) 0.0223(14) Uani 1 1 d U . .
H77 H 0.7582 0.0438 0.3652 0.027 Uiso 1 1 calc R . .
C78 C 0.6401(9) 0.02320(14) 0.2957(4) 0.0247(15) Uani 1 1 d U . .
H78 H 0.6669 0.0082 0.3159 0.030 Uiso 1 1 calc R . .
C79 C 0.5467(9) 0.02385(13) 0.2372(4) 0.0206(13) Uani 1 1 d U . .
H79 H 0.5086 0.0093 0.2172 0.025 Uiso 1 1 calc R . .
C80 C 0.5095(8) 0.04589(12) 0.2080(3) 0.0159(11) Uani 1 1 d U . .
H80 H 0.4464 0.0463 0.1675 0.019 Uiso 1 1 calc R . .
C81 C 0.4875(8) 0.11654(12) 0.2630(3) 0.0134(10) Uani 1 1 d U . .
C82 C 0.5371(9) 0.14063(13) 0.2590(4) 0.0185(12) Uani 1 1 d U . .
H82 H 0.5960 0.1459 0.2202 0.022 Uiso 1 1 calc R . .
C83 C 0.5023(10) 0.15703(14) 0.3105(4) 0.0250(15) Uani 1 1 d U . .
H83 H 0.5395 0.1732 0.3070 0.030 Uiso 1 1 calc R . .
C84 C 0.4128(10) 0.14994(14) 0.3675(4) 0.0237(14) Uani 1 1 d U . .
H84 H 0.3879 0.1613 0.4024 0.028 Uiso 1 1 calc R . .
C85 C 0.3607(10) 0.12627(14) 0.3729(4) 0.0235(14) Uani 1 1 d U . .
H85 H 0.2992 0.1213 0.4113 0.028 Uiso 1 1 calc R . .
C86 C 0.3992(9) 0.10972(13) 0.3213(3) 0.0179(12) Uani 1 1 d U . .
H86 H 0.3649 0.0935 0.3258 0.022 Uiso 1 1 calc R . .
P6 P 0.57043(19) 0.08936(3) 0.04446(8) 0.0123(3) Uani 1 1 d DU . .
C87 C 0.6293(8) 0.11078(12) -0.0237(3) 0.0141(10) Uani 1 1 d U . .
C88 C 0.7630(8) 0.10647(13) -0.0647(4) 0.0180(12) Uani 1 1 d U . .
H88 H 0.8219 0.0920 -0.0593 0.022 Uiso 1 1 calc R . .
C89 C 0.8107(9) 0.12337(14) -0.1135(4) 0.0211(13) Uani 1 1 d U . .
H89 H 0.8994 0.1201 -0.1424 0.025 Uiso 1 1 calc R . .
C90 C 0.7289(9) 0.14484(14) -0.1199(4) 0.0205(14) Uani 1 1 d U . .
H90 H 0.7638 0.1565 -0.1522 0.025 Uiso 1 1 calc R . .
C91 C 0.5964(9) 0.14954(14) -0.0795(4) 0.0234(14) Uani 1 1 d U . .
H91 H 0.5389 0.1642 -0.0848 0.028 Uiso 1 1 calc R . .
C92 C 0.5477(8) 0.13250(12) -0.0308(3) 0.0163(12) Uani 1 1 d U . .
H92 H 0.4581 0.1358 -0.0024 0.020 Uiso 1 1 calc R . .
C93 C 0.5922(8) 0.06071(13) -0.0031(3) 0.0167(11) Uani 1 1 d U . .
C94 C 0.6500(9) 0.03984(13) 0.0290(4) 0.0216(13) Uani 1 1 d U . .
H94 H 0.6834 0.0404 0.0755 0.026 Uiso 1 1 calc R . .
C95 C 0.6585(10) 0.01802(14) -0.0076(4) 0.0261(15) Uani 1 1 d U . .
H95 H 0.7013 0.0041 0.0139 0.031 Uiso 1 1 calc R . .
C96 C 0.6057(10) 0.01678(15) -0.0735(4) 0.0287(16) Uani 1 1 d U . .
H96 H 0.6112 0.0020 -0.0977 0.034 Uiso 1 1 calc R . .
C97 C 0.5437(10) 0.03715(15) -0.1057(4) 0.0258(15) Uani 1 1 d U . .
H97 H 0.5039 0.0361 -0.1512 0.031 Uiso 1 1 calc R . .
C98 C 0.5404(9) 0.05899(14) -0.0707(4) 0.0210(13) Uani 1 1 d U . .
H98 H 0.5020 0.0730 -0.0934 0.025 Uiso 1 1 calc R . .
C99 C 0.1438(8) 0.10947(12) 0.1399(3) 0.0143(7) Uani 1 1 d U . .
C100 C 0.1514(8) 0.08374(12) 0.1474(3) 0.0139(7) Uani 1 1 d U . .
C101 C 0.1772(8) 0.07339(12) 0.0819(3) 0.0144(7) Uani 1 1 d U . .
C102 C 0.1815(8) 0.09267(13) 0.0324(3) 0.0156(7) Uani 1 1 d U . .
C103 C 0.1579(8) 0.11459(12) 0.0692(3) 0.0150(8) Uani 1 1 d U . .
C104 C 0.1113(9) 0.12791(14) 0.1947(4) 0.0222(14) Uani 1 1 d U . .
H10A H -0.0025 0.1322 0.1942 0.033 Uiso 1 1 calc R . .
H10B H 0.1758 0.1423 0.1861 0.033 Uiso 1 1 calc R . .
H10C H 0.1395 0.1212 0.2395 0.033 Uiso 1 1 calc R . .
C105 C 0.1198(8) 0.07019(14) 0.2131(4) 0.0201(13) Uani 1 1 d U . .
H10D H 0.0046 0.0673 0.2178 0.030 Uiso 1 1 calc R . .
H10E H 0.1575 0.0798 0.2521 0.030 Uiso 1 1 calc R . .
H10F H 0.1767 0.0548 0.2122 0.030 Uiso 1 1 calc R . .
C106 C 0.1778(9) 0.04695(13) 0.0656(4) 0.0225(14) Uani 1 1 d U . .
H10G H 0.0745 0.0424 0.0457 0.034 Uiso 1 1 calc R . .
H10H H 0.1958 0.0377 0.1078 0.034 Uiso 1 1 calc R . .
H10I H 0.2636 0.0435 0.0329 0.034 Uiso 1 1 calc R . .
C107 C 0.1926(9) 0.08973(15) -0.0409(3) 0.0227(14) Uani 1 1 d U . .
H10J H 0.2282 0.0733 -0.0515 0.034 Uiso 1 1 calc R . .
H10K H 0.2697 0.1013 -0.0594 0.034 Uiso 1 1 calc R . .
H10L H 0.0873 0.0925 -0.0617 0.034 Uiso 1 1 calc R . .
C108 C 0.1348(9) 0.13885(13) 0.0363(4) 0.0218(14) Uani 1 1 d U . .
H10M H 0.1786 0.1386 -0.0102 0.033 Uiso 1 1 calc R . .
H10N H 0.1904 0.1511 0.0634 0.033 Uiso 1 1 calc R . .
H10O H 0.0202 0.1426 0.0344 0.033 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C28 2.071(7) . ?
Fe1 C29 2.083(7) . ?
Fe1 C27 2.105(7) . ?
Fe1 C30 2.107(7) . ?
Fe1 C31 2.120(7) . ?
Fe1 P1 2.1252(18) . ?
Fe1 P2 2.1449(19) . ?
Fe1 H1 1.56(7) . ?
C1 C2 1.537(10) . ?
C1 P1 1.865(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 P2 1.868(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
P1 C3 1.835(7) . ?
P1 C9 1.845(7) . ?
C3 C8 1.386(10) . ?
C3 C4 1.401(9) . ?
C4 C5 1.394(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.380(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.391(11) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.395(10) . ?
C9 C14 1.398(9) . ?
C10 C11 1.401(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.389(11) . ?
C11 H11 0.9500 . ?
C12 C13 1.383(11) . ?
C12 H12 0.9500 . ?
C13 C14 1.400(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
P2 C15 1.837(7) . ?
P2 C21 1.846(7) . ?
C15 C16 1.399(10) . ?
C15 C20 1.399(10) . ?
C16 C17 1.389(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.393(13) . ?
C17 H17 0.9500 . ?
C18 C19 1.362(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.384(11) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.382(10) . ?
C21 C26 1.415(9) . ?
C22 C23 1.389(10) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(11) . ?
C23 H23 0.9500 . ?
C24 C25 1.378(11) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(10) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C31 1.415(10) . ?
C27 C28 1.424(10) . ?
C27 C32 1.488(10) . ?
C28 C29 1.427(10) . ?
C28 C33 1.493(10) . ?
C29 C30 1.414(11) . ?
C29 C34 1.507(10) . ?
C30 C31 1.437(10) . ?
C30 C35 1.500(10) . ?
C31 C36 1.502(11) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
Fe2 C67 2.068(7) . ?
Fe2 C63 2.074(7) . ?
Fe2 C66 2.095(7) . ?
Fe2 C64 2.121(7) . ?
Fe2 C65 2.135(7) . ?
Fe2 P4 2.1379(19) . ?
Fe2 P3 2.1514(19) . ?
Fe2 H2 1.59(6) . ?
C37 C38 1.506(10) . ?
C37 P3 1.868(7) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 P4 1.846(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
P3 C45 1.843(7) . ?
P3 C39 1.851(7) . ?
C39 C40 1.389(10) . ?
C39 C44 1.390(11) . ?
C40 C41 1.397(11) . ?
C40 H40 0.9500 . ?
C41 C42 1.381(13) . ?
C41 H41 0.9500 . ?
C42 C43 1.373(12) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(11) . ?
C43 H43 0.9500 . ?
C44 H44 0.9500 . ?
C45 C50 1.384(11) . ?
C45 C46 1.404(10) . ?
C46 C47 1.392(11) . ?
C46 H46 0.9500 . ?
C47 C48 1.379(13) . ?
C47 H47 0.9500 . ?
C48 C49 1.391(11) . ?
C48 H48 0.9500 . ?
C49 C50 1.407(10) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
P4 C51 1.844(7) . ?
P4 C57 1.851(7) . ?
C51 C56 1.384(11) . ?
C51 C52 1.388(9) . ?
C52 C53 1.395(10) . ?
C52 H52 0.9500 . ?
C53 C54 1.387(12) . ?
C53 H53 0.9500 . ?
C54 C55 1.389(12) . ?
C54 H54 0.9500 . ?
C55 C56 1.391(11) . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C57 C58 1.399(10) . ?
C57 C62 1.401(9) . ?
C58 C59 1.400(10) . ?
C58 H58 0.9500 . ?
C59 C60 1.379(11) . ?
C59 H59 0.9500 . ?
C60 C61 1.397(11) . ?
C60 H60 0.9500 . ?
C61 C62 1.382(10) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C63 C67 1.421(9) . ?
C63 C64 1.428(11) . ?
C63 C68 1.501(10) . ?
C64 C65 1.441(10) . ?
C64 C69 1.492(10) . ?
C65 C66 1.406(10) . ?
C65 C70 1.504(10) . ?
C66 C67 1.432(10) . ?
C66 C71 1.503(9) . ?
C67 C72 1.511(10) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
Fe3 C99 2.062(7) . ?
Fe3 C103 2.085(6) . ?
Fe3 C100 2.101(7) . ?
Fe3 C102 2.110(6) . ?
Fe3 C101 2.115(7) . ?
Fe3 P5 2.1243(18) . ?
Fe3 P6 2.1520(19) . ?
Fe3 H3 1.56(6) . ?
C73 C74 1.531(9) . ?
C73 P5 1.849(7) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 P6 1.879(7) . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
P5 C81 1.818(7) . ?
P5 C75 1.851(7) . ?
C75 C80 1.377(10) . ?
C75 C76 1.404(9) . ?
C76 C77 1.386(10) . ?
C76 H76 0.9500 . ?
C77 C78 1.384(12) . ?
C77 H77 0.9500 . ?
C78 C79 1.383(11) . ?
C78 H78 0.9500 . ?
C79 C80 1.384(10) . ?
C79 H79 0.9500 . ?
C80 H80 0.9500 . ?
C81 C82 1.402(10) . ?
C81 C86 1.409(9) . ?
C82 C83 1.387(11) . ?
C82 H82 0.9500 . ?
C83 C84 1.398(11) . ?
C83 H83 0.9500 . ?
C84 C85 1.388(11) . ?
C84 H84 0.9500 . ?
C85 C86 1.401(10) . ?
C85 H85 0.9500 . ?
C86 H86 0.9500 . ?
P6 C93 1.851(7) . ?
P6 C87 1.852(7) . ?
C87 C92 1.392(10) . ?
C87 C88 1.395(9) . ?
C88 C89 1.397(10) . ?
C88 H88 0.9500 . ?
C89 C90 1.379(11) . ?
C89 H89 0.9500 . ?
C90 C91 1.384(11) . ?
C90 H90 0.9500 . ?
C91 C92 1.402(10) . ?
C91 H91 0.9500 . ?
C92 H92 0.9500 . ?
C93 C98 1.392(10) . ?
C93 C94 1.403(10) . ?
C94 C95 1.409(11) . ?
C94 H94 0.9500 . ?
C95 C96 1.363(12) . ?
C95 H95 0.9500 . ?
C96 C97 1.393(12) . ?
C96 H96 0.9500 . ?
C97 C98 1.392(11) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 C103 1.415(9) . ?
C99 C100 1.437(10) . ?
C99 C104 1.507(10) . ?
C100 C101 1.420(9) . ?
C100 C105 1.512(9) . ?
C101 C102 1.442(9) . ?
C101 C106 1.501(10) . ?
C102 C103 1.427(10) . ?
C102 C107 1.444(9) . ?
C103 C108 1.504(9) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H10G 0.9800 . ?
C106 H10H 0.9800 . ?
C106 H10I 0.9800 . ?
C107 H10J 0.9800 . ?
C107 H10K 0.9800 . ?
C107 H10L 0.9800 . ?
C108 H10M 0.9800 . ?
C108 H10N 0.9800 . ?
C108 H10O 0.9800 . ?

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
C28 Fe1 C29 40.2(3) . . ?
C28 Fe1 C27 39.9(3) . . ?
C29 Fe1 C27 66.7(3) . . ?
C28 Fe1 C30 66.8(3) . . ?
C29 Fe1 C30 39.4(3) . . ?
C27 Fe1 C30 66.2(3) . . ?
C28 Fe1 C31 66.7(3) . . ?
C29 Fe1 C31 66.6(3) . . ?
C27 Fe1 C31 39.1(3) . . ?
C30 Fe1 C31 39.8(3) . . ?
C28 Fe1 P1 108.5(2) . . ?
C29 Fe1 P1 143.5(2) . . ?
C27 Fe1 P1 101.59(19) . . ?
C30 Fe1 P1 166.2(2) . . ?
C31 Fe1 P1 126.6(2) . . ?
C28 Fe1 P2 163.3(2) . . ?
C29 Fe1 P2 123.1(2) . . ?
C27 Fe1 P2 144.2(2) . . ?
C30 Fe1 P2 99.2(2) . . ?
C31 Fe1 P2 108.8(2) . . ?
P1 Fe1 P2 87.19(7) . . ?
C28 Fe1 H1 100(2) . . ?
C29 Fe1 H1 89(2) . . ?
C27 Fe1 H1 138.3(18) . . ?
C30 Fe1 H1 115.4(19) . . ?
C31 Fe1 H1 154(2) . . ?
P1 Fe1 H1 77.8(18) . . ?
P2 Fe1 H1 77.4(18) . . ?
C2 C1 P1 104.7(4) . . ?
C2 C1 H1A 110.8 . . ?
P1 C1 H1A 110.8 . . ?
C2 C1 H1B 110.8 . . ?
P1 C1 H1B 110.8 . . ?
H1A C1 H1B 108.9 . . ?
C1 C2 P2 107.5(4) . . ?
C1 C2 H2A 110.2 . . ?
P2 C2 H2A 110.2 . . ?
C1 C2 H2B 110.2 . . ?
P2 C2 H2B 110.2 . . ?
H2A C2 H2B 108.5 . . ?
C3 P1 C9 101.2(3) . . ?
C3 P1 C1 104.2(3) . . ?
C9 P1 C1 97.3(3) . . ?
C3 P1 Fe1 117.2(2) . . ?
C9 P1 Fe1 125.5(2) . . ?
C1 P1 Fe1 108.1(2) . . ?
C8 C3 C4 117.7(6) . . ?
C8 C3 P1 120.9(5) . . ?
C4 C3 P1 120.9(5) . . ?
C5 C4 C3 121.2(7) . . ?
C5 C4 H4 119.4 . . ?
C3 C4 H4 119.4 . . ?
C6 C5 C4 119.9(7) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 119.5(7) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 120.4(7) . . ?
C6 C7 H7 119.8 . . ?
C8 C7 H7 119.8 . . ?
C3 C8 C7 121.3(7) . . ?
C3 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C10 C9 C14 118.4(6) . . ?
C10 C9 P1 119.9(5) . . ?
C14 C9 P1 121.4(5) . . ?
C9 C10 C11 120.7(6) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.0(7) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C13 C12 C11 120.0(7) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C12 C13 C14 120.0(7) . . ?
C12 C13 H13 120.0 . . ?
C14 C13 H13 120.0 . . ?
C9 C14 C13 120.9(7) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C15 P2 C21 101.4(3) . . ?
C15 P2 C2 103.9(3) . . ?
C21 P2 C2 99.9(3) . . ?
C15 P2 Fe1 119.3(2) . . ?
C21 P2 Fe1 119.7(2) . . ?
C2 P2 Fe1 109.9(2) . . ?
C16 C15 C20 116.5(7) . . ?
C16 C15 P2 122.3(6) . . ?
C20 C15 P2 120.6(6) . . ?
C17 C16 C15 122.1(7) . . ?
C17 C16 H16 119.0 . . ?
C15 C16 H16 119.0 . . ?
C16 C17 C18 118.9(8) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 H17 120.5 . . ?
C19 C18 C17 120.5(7) . . ?
C19 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C18 C19 C20 120.1(8) . . ?
C18 C19 H19 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 C15 121.9(7) . . ?
C19 C20 H20 119.1 . . ?
C15 C20 H20 119.1 . . ?
C22 C21 C26 117.8(6) . . ?
C22 C21 P2 121.5(5) . . ?
C26 C21 P2 120.4(5) . . ?
C21 C22 C23 121.8(7) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C22 C23 C24 119.6(7) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 119.9(7) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.4(7) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 120.4(7) . . ?
C25 C26 H26 119.8 . . ?
C21 C26 H26 119.8 . . ?
C31 C27 C28 108.4(6) . . ?
C31 C27 C32 125.6(7) . . ?
C28 C27 C32 125.7(7) . . ?
C31 C27 Fe1 71.0(4) . . ?
C28 C27 Fe1 68.8(4) . . ?
C32 C27 Fe1 131.1(5) . . ?
C27 C28 C29 107.8(6) . . ?
C27 C28 C33 127.3(7) . . ?
C29 C28 C33 124.6(7) . . ?
C27 C28 Fe1 71.3(4) . . ?
C29 C28 Fe1 70.3(4) . . ?
C33 C28 Fe1 129.0(5) . . ?
C30 C29 C28 108.1(6) . . ?
C30 C29 C34 125.5(7) . . ?
C28 C29 C34 126.0(7) . . ?
C30 C29 Fe1 71.2(4) . . ?
C28 C29 Fe1 69.5(4) . . ?
C34 C29 Fe1 130.6(5) . . ?
C29 C30 C31 108.1(6) . . ?
C29 C30 C35 125.2(8) . . ?
C31 C30 C35 126.5(8) . . ?
C29 C30 Fe1 69.4(4) . . ?
C31 C30 Fe1 70.6(4) . . ?
C35 C30 Fe1 130.2(5) . . ?
C27 C31 C30 107.6(6) . . ?
C27 C31 C36 126.3(8) . . ?
C30 C31 C36 125.3(7) . . ?
C27 C31 Fe1 69.9(4) . . ?
C30 C31 Fe1 69.6(4) . . ?
C36 C31 Fe1 133.8(5) . . ?
C27 C32 H32A 109.5 . . ?
C27 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C27 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C28 C33 H33A 109.5 . . ?
C28 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C28 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C30 C35 H35A 109.5 . . ?
C30 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C30 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C31 C36 H36A 109.5 . . ?
C31 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C31 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C67 Fe2 C63 40.1(3) . . ?
C67 Fe2 C66 40.2(3) . . ?
C63 Fe2 C66 67.5(3) . . ?
C67 Fe2 C64 66.6(3) . . ?
C63 Fe2 C64 39.8(3) . . ?
C66 Fe2 C64 66.4(3) . . ?
C67 Fe2 C65 66.1(3) . . ?
C63 Fe2 C65 66.7(3) . . ?
C66 Fe2 C65 38.8(3) . . ?
C64 Fe2 C65 39.6(3) . . ?
C67 Fe2 P4 111.87(19) . . ?
C63 Fe2 P4 149.2(2) . . ?
C66 Fe2 P4 98.79(19) . . ?
C64 Fe2 P4 159.6(2) . . ?
C65 Fe2 P4 120.3(2) . . ?
C67 Fe2 P3 158.9(2) . . ?
C63 Fe2 P3 119.1(2) . . ?
C66 Fe2 P3 150.2(2) . . ?
C64 Fe2 P3 99.4(2) . . ?
C65 Fe2 P3 113.8(2) . . ?
P4 Fe2 P3 86.85(7) . . ?
C67 Fe2 H2 98(2) . . ?
C63 Fe2 H2 93(2) . . ?
C66 Fe2 H2 133.2(16) . . ?
C64 Fe2 H2 123.4(17) . . ?
C65 Fe2 H2 159(2) . . ?
P4 Fe2 H2 76.8(16) . . ?
P3 Fe2 H2 76.6(16) . . ?
C38 C37 P3 107.3(5) . . ?
C38 C37 H37A 110.3 . . ?
P3 C37 H37A 110.3 . . ?
C38 C37 H37B 110.3 . . ?
P3 C37 H37B 110.3 . . ?
H37A C37 H37B 108.5 . . ?
C37 C38 P4 105.8(5) . . ?
C37 C38 H38A 110.6 . . ?
P4 C38 H38A 110.6 . . ?
C37 C38 H38B 110.6 . . ?
P4 C38 H38B 110.6 . . ?
H38A C38 H38B 108.7 . . ?
C45 P3 C39 101.0(3) . . ?
C45 P3 C37 100.4(3) . . ?
C39 P3 C37 103.8(3) . . ?
C45 P3 Fe2 119.5(2) . . ?
C39 P3 Fe2 120.0(2) . . ?
C37 P3 Fe2 109.4(2) . . ?
C40 C39 C44 118.1(7) . . ?
C40 C39 P3 123.4(6) . . ?
C44 C39 P3 118.0(5) . . ?
C39 C40 C41 121.0(7) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 H40 119.5 . . ?
C42 C41 C40 119.7(7) . . ?
C42 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C43 C42 C41 119.8(8) . . ?
C43 C42 H42 120.1 . . ?
C41 C42 H42 120.1 . . ?
C42 C43 C44 120.5(8) . . ?
C42 C43 H43 119.7 . . ?
C44 C43 H43 119.7 . . ?
C39 C44 C43 120.8(7) . . ?
C39 C44 H44 119.6 . . ?
C43 C44 H44 119.6 . . ?
C50 C45 C46 118.4(7) . . ?
C50 C45 P3 120.5(5) . . ?
C46 C45 P3 121.1(6) . . ?
C47 C46 C45 121.0(7) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
C48 C47 C46 120.0(7) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C48 C49 120.1(7) . . ?
C47 C48 H48 119.9 . . ?
C49 C48 H48 119.9 . . ?
C48 C49 C50 119.7(8) . . ?
C48 C49 H49 120.2 . . ?
C50 C49 H49 120.2 . . ?
C45 C50 C49 120.8(7) . . ?
C45 C50 H50 119.6 . . ?
C49 C50 H50 119.6 . . ?
C51 P4 C38 103.7(3) . . ?
C51 P4 C57 101.2(3) . . ?
C38 P4 C57 97.6(3) . . ?
C51 P4 Fe2 118.8(2) . . ?
C38 P4 Fe2 107.8(2) . . ?
C57 P4 Fe2 124.2(2) . . ?
C56 C51 C52 118.6(7) . . ?
C56 C51 P4 120.0(5) . . ?
C52 C51 P4 121.3(5) . . ?
C51 C52 C53 120.2(7) . . ?
C51 C52 H52 119.9 . . ?
C53 C52 H52 119.9 . . ?
C54 C53 C52 121.0(7) . . ?
C54 C53 H53 119.5 . . ?
C52 C53 H53 119.5 . . ?
C53 C54 C55 118.9(7) . . ?
C53 C54 H54 120.6 . . ?
C55 C54 H54 120.6 . . ?
C54 C55 C56 119.8(8) . . ?
C54 C55 H55 120.1 . . ?
C56 C55 H55 120.1 . . ?
C51 C56 C55 121.5(7) . . ?
C51 C56 H56 119.2 . . ?
C55 C56 H56 119.2 . . ?
C58 C57 C62 118.6(6) . . ?
C58 C57 P4 118.9(5) . . ?
C62 C57 P4 122.0(5) . . ?
C57 C58 C59 120.5(6) . . ?
C57 C58 H58 119.7 . . ?
C59 C58 H58 119.7 . . ?
C60 C59 C58 120.1(7) . . ?
C60 C59 H59 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C60 C61 119.8(7) . . ?
C59 C60 H60 120.1 . . ?
C61 C60 H60 120.1 . . ?
C62 C61 C60 120.4(7) . . ?
C62 C61 H61 119.8 . . ?
C60 C61 H61 119.8 . . ?
C61 C62 C57 120.6(7) . . ?
C61 C62 H62 119.7 . . ?
C57 C62 H62 119.7 . . ?
C67 C63 C64 107.6(6) . . ?
C67 C63 C68 126.5(7) . . ?
C64 C63 C68 124.9(7) . . ?
C67 C63 Fe2 69.7(4) . . ?
C64 C63 Fe2 71.9(4) . . ?
C68 C63 Fe2 132.8(5) . . ?
C63 C64 C65 107.6(6) . . ?
C63 C64 C69 127.5(7) . . ?
C65 C64 C69 124.7(7) . . ?
C63 C64 Fe2 68.4(4) . . ?
C65 C64 Fe2 70.8(4) . . ?
C69 C64 Fe2 130.2(5) . . ?
C66 C65 C64 108.4(6) . . ?
C66 C65 C70 126.4(7) . . ?
C64 C65 C70 124.3(7) . . ?
C66 C65 Fe2 69.1(4) . . ?
C64 C65 Fe2 69.7(4) . . ?
C70 C65 Fe2 135.7(5) . . ?
C65 C66 C67 107.8(6) . . ?
C65 C66 C71 127.0(7) . . ?
C67 C66 C71 124.8(7) . . ?
C65 C66 Fe2 72.1(4) . . ?
C67 C66 Fe2 68.9(4) . . ?
C71 C66 Fe2 130.2(5) . . ?
C63 C67 C66 108.6(6) . . ?
C63 C67 C72 126.3(7) . . ?
C66 C67 C72 125.0(6) . . ?
C63 C67 Fe2 70.2(4) . . ?
C66 C67 Fe2 70.9(4) . . ?
C72 C67 Fe2 128.8(5) . . ?
C63 C68 H68A 109.5 . . ?
C63 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C63 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C64 C69 H69A 109.5 . . ?
C64 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C64 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C65 C70 H70A 109.5 . . ?
C65 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C65 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C66 C71 H71A 109.5 . . ?
C66 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C66 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C67 C72 H72A 109.5 . . ?
C67 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C67 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C99 Fe3 C103 39.9(3) . . ?
C99 Fe3 C100 40.4(3) . . ?
C103 Fe3 C100 66.5(3) . . ?
C99 Fe3 C102 67.6(3) . . ?
C103 Fe3 C102 39.8(3) . . ?
C100 Fe3 C102 66.7(3) . . ?
C99 Fe3 C101 67.4(3) . . ?
C103 Fe3 C101 66.6(3) . . ?
C100 Fe3 C101 39.4(3) . . ?
C102 Fe3 C101 39.9(3) . . ?
C99 Fe3 P5 107.66(19) . . ?
C103 Fe3 P5 142.6(2) . . ?
C100 Fe3 P5 101.19(18) . . ?
C102 Fe3 P5 166.4(2) . . ?
C101 Fe3 P5 126.66(19) . . ?
C99 Fe3 P6 164.5(2) . . ?
C103 Fe3 P6 124.6(2) . . ?
C100 Fe3 P6 144.5(2) . . ?
C102 Fe3 P6 99.9(2) . . ?
C101 Fe3 P6 109.3(2) . . ?
P5 Fe3 P6 86.62(7) . . ?
C99 Fe3 H3 99(2) . . ?
C103 Fe3 H3 89(2) . . ?
C100 Fe3 H3 138.2(17) . . ?
C102 Fe3 H3 115.0(18) . . ?
C101 Fe3 H3 154(2) . . ?
P5 Fe3 H3 77.9(16) . . ?
P6 Fe3 H3 77.2(16) . . ?
C74 C73 P5 107.0(4) . . ?
C74 C73 H73A 110.3 . . ?
P5 C73 H73A 110.3 . . ?
C74 C73 H73B 110.3 . . ?
P5 C73 H73B 110.3 . . ?
H73A C73 H73B 108.6 . . ?
C73 C74 P6 108.1(4) . . ?
C73 C74 H74A 110.1 . . ?
P6 C74 H74A 110.1 . . ?
C73 C74 H74B 110.1 . . ?
P6 C74 H74B 110.1 . . ?
H74A C74 H74B 108.4 . . ?
C81 P5 C73 102.7(3) . . ?
C81 P5 C75 102.1(3) . . ?
C73 P5 C75 99.8(3) . . ?
C81 P5 Fe3 119.2(2) . . ?
C73 P5 Fe3 108.3(2) . . ?
C75 P5 Fe3 121.6(2) . . ?
C80 C75 C76 118.6(6) . . ?
C80 C75 P5 119.7(5) . . ?
C76 C75 P5 121.5(5) . . ?
C77 C76 C75 119.9(7) . . ?
C77 C76 H76 120.0 . . ?
C75 C76 H76 120.0 . . ?
C78 C77 C76 120.3(7) . . ?
C78 C77 H77 119.9 . . ?
C76 C77 H77 119.9 . . ?
C79 C78 C77 120.2(7) . . ?
C79 C78 H78 119.9 . . ?
C77 C78 H78 119.9 . . ?
C78 C79 C80 119.3(7) . . ?
C78 C79 H79 120.4 . . ?
C80 C79 H79 120.4 . . ?
C75 C80 C79 121.7(7) . . ?
C75 C80 H80 119.1 . . ?
C79 C80 H80 119.1 . . ?
C82 C81 C86 117.1(6) . . ?
C82 C81 P5 120.8(5) . . ?
C86 C81 P5 121.8(5) . . ?
C83 C82 C81 121.6(7) . . ?
C83 C82 H82 119.2 . . ?
C81 C82 H82 119.2 . . ?
C82 C83 C84 120.4(7) . . ?
C82 C83 H83 119.8 . . ?
C84 C83 H83 119.8 . . ?
C85 C84 C83 119.6(7) . . ?
C85 C84 H84 120.2 . . ?
C83 C84 H84 120.2 . . ?
C84 C85 C86 119.6(7) . . ?
C84 C85 H85 120.2 . . ?
C86 C85 H85 120.2 . . ?
C85 C86 C81 121.7(7) . . ?
C85 C86 H86 119.1 . . ?
C81 C86 H86 119.1 . . ?
C93 P6 C87 99.5(3) . . ?
C93 P6 C74 101.3(3) . . ?
C87 P6 C74 100.7(3) . . ?
C93 P6 Fe3 123.0(2) . . ?
C87 P6 Fe3 118.4(2) . . ?
C74 P6 Fe3 110.7(2) . . ?
C92 C87 C88 118.9(6) . . ?
C92 C87 P6 119.8(5) . . ?
C88 C87 P6 121.0(5) . . ?
C87 C88 C89 120.4(7) . . ?
C87 C88 H88 119.8 . . ?
C89 C88 H88 119.8 . . ?
C90 C89 C88 120.0(7) . . ?
C90 C89 H89 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C90 C91 120.5(7) . . ?
C89 C90 H90 119.7 . . ?
C91 C90 H90 119.7 . . ?
C90 C91 C92 119.5(7) . . ?
C90 C91 H91 120.3 . . ?
C92 C91 H91 120.3 . . ?
C87 C92 C91 120.6(7) . . ?
C87 C92 H92 119.7 . . ?
C91 C92 H92 119.7 . . ?
C98 C93 C94 118.3(7) . . ?
C98 C93 P6 120.3(6) . . ?
C94 C93 P6 121.3(5) . . ?
C93 C94 C95 120.0(7) . . ?
C93 C94 H94 120.0 . . ?
C95 C94 H94 120.0 . . ?
C96 C95 C94 120.4(8) . . ?
C96 C95 H95 119.8 . . ?
C94 C95 H95 119.8 . . ?
C95 C96 C97 120.3(7) . . ?
C95 C96 H96 119.8 . . ?
C97 C96 H96 119.8 . . ?
C98 C97 C96 119.5(7) . . ?
C98 C97 H97 120.2 . . ?
C96 C97 H97 120.2 . . ?
C97 C98 C93 121.3(7) . . ?
C97 C98 H98 119.4 . . ?
C93 C98 H98 119.4 . . ?
C103 C99 C100 107.2(6) . . ?
C103 C99 C104 124.9(6) . . ?
C100 C99 C104 127.6(6) . . ?
C103 C99 Fe3 70.9(4) . . ?
C100 C99 Fe3 71.3(4) . . ?
C104 C99 Fe3 127.3(5) . . ?
C101 C100 C99 108.4(6) . . ?
C101 C100 C105 126.3(6) . . ?
C99 C100 C105 125.0(6) . . ?
C101 C100 Fe3 70.8(4) . . ?
C99 C100 Fe3 68.3(4) . . ?
C105 C100 Fe3 131.3(5) . . ?
C100 C101 C102 107.9(6) . . ?
C100 C101 C106 125.9(6) . . ?
C102 C101 C106 125.7(6) . . ?
C100 C101 Fe3 69.8(4) . . ?
C102 C101 Fe3 69.9(4) . . ?
C106 C101 Fe3 131.9(5) . . ?
C103 C102 C101 107.0(6) . . ?
C103 C102 C107 127.2(6) . . ?
C101 C102 C107 125.6(7) . . ?
C103 C102 Fe3 69.2(4) . . ?
C101 C102 Fe3 70.2(4) . . ?
C107 C102 Fe3 129.9(5) . . ?
C99 C103 C102 109.4(6) . . ?
C99 C103 C108 125.8(7) . . ?
C102 C103 C108 124.5(6) . . ?
C99 C103 Fe3 69.2(4) . . ?
C102 C103 Fe3 71.1(4) . . ?
C108 C103 Fe3 130.9(5) . . ?
C99 C104 H10A 109.5 . . ?
C99 C104 H10B 109.5 . . ?
H10A C104 H10B 109.5 . . ?
C99 C104 H10C 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C100 C105 H10D 109.5 . . ?
C100 C105 H10E 109.5 . . ?
H10D C105 H10E 109.5 . . ?
C100 C105 H10F 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C101 C106 H10G 109.5 . . ?
C101 C106 H10H 109.5 . . ?
H10G C106 H10H 109.5 . . ?
C101 C106 H10I 109.5 . . ?
H10G C106 H10I 109.5 . . ?
H10H C106 H10I 109.5 . . ?
C102 C107 H10J 109.5 . . ?
C102 C107 H10K 109.5 . . ?
H10J C107 H10K 109.5 . . ?
C102 C107 H10L 109.5 . . ?
H10J C107 H10L 109.5 . . ?
H10K C107 H10L 109.5 . . ?
C103 C108 H10M 109.5 . . ?
C103 C108 H10N 109.5 . . ?
H10M C108 H10N 109.5 . . ?
C103 C108 H10O 109.5 . . ?
H10M C108 H10O 109.5 . . ?
H10N C108 H10O 109.5 . . ?

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 C1 C2 P2 -47.2(5) . . . . ?
C2 C1 P1 C3 173.8(4) . . . . ?
C2 C1 P1 C9 -82.6(5) . . . . ?
C2 C1 P1 Fe1 48.5(5) . . . . ?
C28 Fe1 P1 C3 32.6(3) . . . . ?
C29 Fe1 P1 C3 7.0(4) . . . . ?
C27 Fe1 P1 C3 73.4(3) . . . . ?
C30 Fe1 P1 C3 100.4(9) . . . . ?
C31 Fe1 P1 C3 106.9(3) . . . . ?
P2 Fe1 P1 C3 -141.6(3) . . . . ?
C28 Fe1 P1 C9 -96.8(3) . . . . ?
C29 Fe1 P1 C9 -122.4(4) . . . . ?
C27 Fe1 P1 C9 -56.0(3) . . . . ?
C30 Fe1 P1 C9 -29.0(10) . . . . ?
C31 Fe1 P1 C9 -22.5(4) . . . . ?
P2 Fe1 P1 C9 89.0(3) . . . . ?
C28 Fe1 P1 C1 149.8(3) . . . . ?
C29 Fe1 P1 C1 124.2(4) . . . . ?
C27 Fe1 P1 C1 -169.4(3) . . . . ?
C30 Fe1 P1 C1 -142.4(9) . . . . ?
C31 Fe1 P1 C1 -135.9(3) . . . . ?
P2 Fe1 P1 C1 -24.4(2) . . . . ?
C9 P1 C3 C8 -146.1(6) . . . . ?
C1 P1 C3 C8 -45.5(6) . . . . ?
Fe1 P1 C3 C8 73.8(6) . . . . ?
C9 P1 C3 C4 41.9(6) . . . . ?
C1 P1 C3 C4 142.5(6) . . . . ?
Fe1 P1 C3 C4 -98.1(6) . . . . ?
C8 C3 C4 C5 -0.4(11) . . . . ?
P1 C3 C4 C5 171.8(6) . . . . ?
C3 C4 C5 C6 0.6(12) . . . . ?
C4 C5 C6 C7 0.3(12) . . . . ?
C5 C6 C7 C8 -1.5(12) . . . . ?
C4 C3 C8 C7 -0.7(10) . . . . ?
P1 C3 C8 C7 -172.9(6) . . . . ?
C6 C7 C8 C3 1.7(12) . . . . ?
C3 P1 C9 C10 -144.4(6) . . . . ?
C1 P1 C9 C10 109.5(6) . . . . ?
Fe1 P1 C9 C10 -9.0(7) . . . . ?
C3 P1 C9 C14 41.2(6) . . . . ?
C1 P1 C9 C14 -64.9(6) . . . . ?
Fe1 P1 C9 C14 176.6(5) . . . . ?
C14 C9 C10 C11 1.6(10) . . . . ?
P1 C9 C10 C11 -173.0(6) . . . . ?
C9 C10 C11 C12 -0.1(11) . . . . ?
C10 C11 C12 C13 -0.4(12) . . . . ?
C11 C12 C13 C14 -0.7(12) . . . . ?
C10 C9 C14 C13 -2.6(11) . . . . ?
P1 C9 C14 C13 171.9(6) . . . . ?
C12 C13 C14 C9 2.2(11) . . . . ?
C1 C2 P2 C15 158.9(5) . . . . ?
C1 C2 P2 C21 -96.6(5) . . . . ?
C1 C2 P2 Fe1 30.1(5) . . . . ?
C28 Fe1 P2 C15 79.5(8) . . . . ?
C29 Fe1 P2 C15 81.9(4) . . . . ?
C27 Fe1 P2 C15 -13.8(4) . . . . ?
C30 Fe1 P2 C15 47.9(4) . . . . ?
C31 Fe1 P2 C15 8.1(3) . . . . ?
P1 Fe1 P2 C15 -119.8(3) . . . . ?
C28 Fe1 P2 C21 -46.1(8) . . . . ?
C29 Fe1 P2 C21 -43.7(4) . . . . ?
C27 Fe1 P2 C21 -139.4(4) . . . . ?
C30 Fe1 P2 C21 -77.7(3) . . . . ?
C31 Fe1 P2 C21 -117.5(3) . . . . ?
P1 Fe1 P2 C21 114.6(3) . . . . ?
C28 Fe1 P2 C2 -160.7(7) . . . . ?
C29 Fe1 P2 C2 -158.3(3) . . . . ?
C27 Fe1 P2 C2 106.0(4) . . . . ?
C30 Fe1 P2 C2 167.6(3) . . . . ?
C31 Fe1 P2 C2 127.8(3) . . . . ?
P1 Fe1 P2 C2 -0.1(3) . . . . ?
C21 P2 C15 C16 31.6(7) . . . . ?
C2 P2 C15 C16 134.9(6) . . . . ?
Fe1 P2 C15 C16 -102.3(6) . . . . ?
C21 P2 C15 C20 -157.3(6) . . . . ?
C2 P2 C15 C20 -54.0(7) . . . . ?
Fe1 P2 C15 C20 68.7(7) . . . . ?
C20 C15 C16 C17 -2.7(11) . . . . ?
P2 C15 C16 C17 168.7(6) . . . . ?
C15 C16 C17 C18 1.3(12) . . . . ?
C16 C17 C18 C19 0.6(12) . . . . ?
C17 C18 C19 C20 -1.1(13) . . . . ?
C18 C19 C20 C15 -0.4(13) . . . . ?
C16 C15 C20 C19 2.3(12) . . . . ?
P2 C15 C20 C19 -169.3(6) . . . . ?
C15 P2 C21 C22 -137.8(6) . . . . ?
C2 P2 C21 C22 115.7(6) . . . . ?
Fe1 P2 C21 C22 -4.1(7) . . . . ?
C15 P2 C21 C26 48.6(6) . . . . ?
C2 P2 C21 C26 -57.9(6) . . . . ?
Fe1 P2 C21 C26 -177.7(4) . . . . ?
C26 C21 C22 C23 0.2(10) . . . . ?
P2 C21 C22 C23 -173.6(6) . . . . ?
C21 C22 C23 C24 1.5(11) . . . . ?
C22 C23 C24 C25 -2.3(11) . . . . ?
C23 C24 C25 C26 1.3(11) . . . . ?
C24 C25 C26 C21 0.4(11) . . . . ?
C22 C21 C26 C25 -1.2(10) . . . . ?
P2 C21 C26 C25 172.7(5) . . . . ?
C28 Fe1 C27 C31 -119.5(6) . . . . ?
C29 Fe1 C27 C31 -81.0(4) . . . . ?
C30 Fe1 C27 C31 -37.8(4) . . . . ?
P1 Fe1 C27 C31 135.4(4) . . . . ?
P2 Fe1 C27 C31 33.9(5) . . . . ?
C29 Fe1 C27 C28 38.5(4) . . . . ?
C30 Fe1 C27 C28 81.7(4) . . . . ?
C31 Fe1 C27 C28 119.5(6) . . . . ?
P1 Fe1 C27 C28 -105.1(4) . . . . ?
P2 Fe1 C27 C28 153.4(3) . . . . ?
C28 Fe1 C27 C32 119.4(9) . . . . ?
C29 Fe1 C27 C32 157.9(9) . . . . ?
C30 Fe1 C27 C32 -158.9(9) . . . . ?
C31 Fe1 C27 C32 -121.1(10) . . . . ?
P1 Fe1 C27 C32 14.3(8) . . . . ?
P2 Fe1 C27 C32 -87.2(9) . . . . ?
C31 C27 C28 C29 -1.1(7) . . . . ?
C32 C27 C28 C29 172.7(6) . . . . ?
Fe1 C27 C28 C29 -61.2(4) . . . . ?
C31 C27 C28 C33 -174.6(7) . . . . ?
C32 C27 C28 C33 -0.8(11) . . . . ?
Fe1 C27 C28 C33 125.3(7) . . . . ?
C31 C27 C28 Fe1 60.1(5) . . . . ?
C32 C27 C28 Fe1 -126.1(7) . . . . ?
C29 Fe1 C28 C27 -117.6(6) . . . . ?
C30 Fe1 C28 C27 -80.2(4) . . . . ?
C31 Fe1 C28 C27 -36.7(4) . . . . ?
P1 Fe1 C28 C27 85.9(4) . . . . ?
P2 Fe1 C28 C27 -114.4(7) . . . . ?
C27 Fe1 C28 C29 117.6(6) . . . . ?
C30 Fe1 C28 C29 37.4(4) . . . . ?
C31 Fe1 C28 C29 80.8(4) . . . . ?
P1 Fe1 C28 C29 -156.5(4) . . . . ?
P2 Fe1 C28 C29 3.1(9) . . . . ?
C29 Fe1 C28 C33 119.1(9) . . . . ?
C27 Fe1 C28 C33 -123.3(9) . . . . ?
C30 Fe1 C28 C33 156.5(8) . . . . ?
C31 Fe1 C28 C33 -160.1(8) . . . . ?
P1 Fe1 C28 C33 -37.4(8) . . . . ?
P2 Fe1 C28 C33 122.2(8) . . . . ?
C27 C28 C29 C30 0.9(7) . . . . ?
C33 C28 C29 C30 174.6(6) . . . . ?
Fe1 C28 C29 C30 -61.0(5) . . . . ?
C27 C28 C29 C34 -172.2(7) . . . . ?
C33 C28 C29 C34 1.5(11) . . . . ?
Fe1 C28 C29 C34 126.0(7) . . . . ?
C27 C28 C29 Fe1 61.9(4) . . . . ?
C33 C28 C29 Fe1 -124.4(7) . . . . ?
C28 Fe1 C29 C30 118.6(6) . . . . ?
C27 Fe1 C29 C30 80.4(4) . . . . ?
C31 Fe1 C29 C30 37.6(4) . . . . ?
P1 Fe1 C29 C30 158.0(3) . . . . ?
P2 Fe1 C29 C30 -60.4(4) . . . . ?
C27 Fe1 C29 C28 -38.2(4) . . . . ?
C30 Fe1 C29 C28 -118.6(6) . . . . ?
C31 Fe1 C29 C28 -81.0(4) . . . . ?
P1 Fe1 C29 C28 39.5(6) . . . . ?
P2 Fe1 C29 C28 -178.9(3) . . . . ?
C28 Fe1 C29 C34 -120.4(10) . . . . ?
C27 Fe1 C29 C34 -158.6(9) . . . . ?
C30 Fe1 C29 C34 121.0(10) . . . . ?
C31 Fe1 C29 C34 158.6(9) . . . . ?
P1 Fe1 C29 C34 -80.9(9) . . . . ?
P2 Fe1 C29 C34 60.7(9) . . . . ?
C28 C29 C30 C31 -0.3(7) . . . . ?
C34 C29 C30 C31 172.8(7) . . . . ?
Fe1 C29 C30 C31 -60.3(5) . . . . ?
C28 C29 C30 C35 -174.7(7) . . . . ?
C34 C29 C30 C35 -1.6(11) . . . . ?
Fe1 C29 C30 C35 125.4(7) . . . . ?
C28 C29 C30 Fe1 59.9(4) . . . . ?
C34 C29 C30 Fe1 -127.0(7) . . . . ?
C28 Fe1 C30 C29 -38.1(4) . . . . ?
C27 Fe1 C30 C29 -81.7(4) . . . . ?
C31 Fe1 C30 C29 -119.0(6) . . . . ?
P1 Fe1 C30 C29 -110.8(9) . . . . ?
P2 Fe1 C30 C29 132.5(4) . . . . ?
C28 Fe1 C30 C31 80.9(4) . . . . ?
C29 Fe1 C30 C31 119.0(6) . . . . ?
C27 Fe1 C30 C31 37.2(4) . . . . ?
P1 Fe1 C30 C31 8.1(11) . . . . ?
P2 Fe1 C30 C31 -108.5(4) . . . . ?
C28 Fe1 C30 C35 -157.3(9) . . . . ?
C29 Fe1 C30 C35 -119.2(10) . . . . ?
C27 Fe1 C30 C35 159.1(9) . . . . ?
C31 Fe1 C30 C35 121.9(10) . . . . ?
P1 Fe1 C30 C35 130.0(9) . . . . ?
P2 Fe1 C30 C35 13.3(9) . . . . ?
C28 C27 C31 C30 0.9(7) . . . . ?
C32 C27 C31 C30 -172.9(6) . . . . ?
Fe1 C27 C31 C30 59.7(5) . . . . ?
C28 C27 C31 C36 171.1(7) . . . . ?
C32 C27 C31 C36 -2.7(11) . . . . ?
Fe1 C27 C31 C36 -130.2(7) . . . . ?
C28 C27 C31 Fe1 -58.8(4) . . . . ?
C32 C27 C31 Fe1 127.4(7) . . . . ?
C29 C30 C31 C27 -0.4(7) . . . . ?
C35 C30 C31 C27 173.9(7) . . . . ?
Fe1 C30 C31 C27 -59.8(5) . . . . ?
C29 C30 C31 C36 -170.7(7) . . . . ?
C35 C30 C31 C36 3.6(11) . . . . ?
Fe1 C30 C31 C36 129.9(7) . . . . ?
C29 C30 C31 Fe1 59.5(5) . . . . ?
C35 C30 C31 Fe1 -126.2(7) . . . . ?
C28 Fe1 C31 C27 37.4(4) . . . . ?
C29 Fe1 C31 C27 81.4(4) . . . . ?
C30 Fe1 C31 C27 118.6(6) . . . . ?
P1 Fe1 C31 C27 -59.0(4) . . . . ?
P2 Fe1 C31 C27 -159.8(3) . . . . ?
C28 Fe1 C31 C30 -81.2(4) . . . . ?
C29 Fe1 C31 C30 -37.3(4) . . . . ?
C27 Fe1 C31 C30 -118.6(6) . . . . ?
P1 Fe1 C31 C30 -177.6(3) . . . . ?
P2 Fe1 C31 C30 81.5(4) . . . . ?
C28 Fe1 C31 C36 158.9(9) . . . . ?
C29 Fe1 C31 C36 -157.1(9) . . . . ?
C27 Fe1 C31 C36 121.5(10) . . . . ?
C30 Fe1 C31 C36 -119.8(10) . . . . ?
P1 Fe1 C31 C36 62.6(9) . . . . ?
P2 Fe1 C31 C36 -38.3(9) . . . . ?
P3 C37 C38 P4 -48.4(5) . . . . ?
C38 C37 P3 C45 -94.8(5) . . . . ?
C38 C37 P3 C39 161.0(5) . . . . ?
C38 C37 P3 Fe2 31.7(5) . . . . ?
C67 Fe2 P3 C45 -40.0(6) . . . . ?
C63 Fe2 P3 C45 -49.5(3) . . . . ?
C66 Fe2 P3 C45 -144.6(4) . . . . ?
C64 Fe2 P3 C45 -86.4(3) . . . . ?
C65 Fe2 P3 C45 -125.0(3) . . . . ?
P4 Fe2 P3 C45 113.1(3) . . . . ?
C67 Fe2 P3 C39 85.5(6) . . . . ?
C63 Fe2 P3 C39 76.0(4) . . . . ?
C66 Fe2 P3 C39 -19.2(5) . . . . ?
C64 Fe2 P3 C39 39.1(3) . . . . ?
C65 Fe2 P3 C39 0.4(3) . . . . ?
P4 Fe2 P3 C39 -121.4(3) . . . . ?
C67 Fe2 P3 C37 -154.8(6) . . . . ?
C63 Fe2 P3 C37 -164.3(4) . . . . ?
C66 Fe2 P3 C37 100.6(5) . . . . ?
C64 Fe2 P3 C37 158.8(3) . . . . ?
C65 Fe2 P3 C37 120.2(3) . . . . ?
P4 Fe2 P3 C37 -1.6(3) . . . . ?
C45 P3 C39 C40 22.2(7) . . . . ?
C37 P3 C39 C40 125.9(6) . . . . ?
Fe2 P3 C39 C40 -111.6(6) . . . . ?
C45 P3 C39 C44 -166.5(6) . . . . ?
C37 P3 C39 C44 -62.7(6) . . . . ?
Fe2 P3 C39 C44 59.8(6) . . . . ?
C44 C39 C40 C41 -1.4(11) . . . . ?
P3 C39 C40 C41 169.9(6) . . . . ?
C39 C40 C41 C42 0.6(11) . . . . ?
C40 C41 C42 C43 0.2(12) . . . . ?
C41 C42 C43 C44 -0.1(13) . . . . ?
C40 C39 C44 C43 1.5(11) . . . . ?
P3 C39 C44 C43 -170.3(6) . . . . ?
C42 C43 C44 C39 -0.8(13) . . . . ?
C39 P3 C45 C50 -127.1(6) . . . . ?
C37 P3 C45 C50 126.5(6) . . . . ?
Fe2 P3 C45 C50 7.0(7) . . . . ?
C39 P3 C45 C46 52.9(6) . . . . ?
C37 P3 C45 C46 -53.5(6) . . . . ?
Fe2 P3 C45 C46 -173.0(5) . . . . ?
C50 C45 C46 C47 0.8(11) . . . . ?
P3 C45 C46 C47 -179.2(6) . . . . ?
C45 C46 C47 C48 -0.7(11) . . . . ?
C46 C47 C48 C49 0.4(11) . . . . ?
C47 C48 C49 C50 -0.3(11) . . . . ?
C46 C45 C50 C49 -0.6(10) . . . . ?
P3 C45 C50 C49 179.3(5) . . . . ?
C48 C49 C50 C45 0.4(11) . . . . ?
C37 C38 P4 C51 175.1(5) . . . . ?
C37 C38 P4 C57 -81.4(5) . . . . ?
C37 C38 P4 Fe2 48.3(5) . . . . ?
C67 Fe2 P4 C51 29.6(3) . . . . ?
C63 Fe2 P4 C51 9.1(5) . . . . ?
C66 Fe2 P4 C51 69.2(3) . . . . ?
C64 Fe2 P4 C51 111.0(6) . . . . ?
C65 Fe2 P4 C51 103.9(3) . . . . ?
P3 Fe2 P4 C51 -140.2(3) . . . . ?
C67 Fe2 P4 C38 147.1(3) . . . . ?
C63 Fe2 P4 C38 126.5(5) . . . . ?
C66 Fe2 P4 C38 -173.3(3) . . . . ?
C64 Fe2 P4 C38 -131.6(6) . . . . ?
C65 Fe2 P4 C38 -138.7(3) . . . . ?
P3 Fe2 P4 C38 -22.8(3) . . . . ?
C67 Fe2 P4 C57 -100.2(3) . . . . ?
C63 Fe2 P4 C57 -120.8(5) . . . . ?
C66 Fe2 P4 C57 -60.6(3) . . . . ?
C64 Fe2 P4 C57 -18.9(7) . . . . ?
C65 Fe2 P4 C57 -26.0(4) . . . . ?
P3 Fe2 P4 C57 89.9(3) . . . . ?
C38 P4 C51 C56 -49.2(7) . . . . ?
C57 P4 C51 C56 -150.0(6) . . . . ?
Fe2 P4 C51 C56 70.4(6) . . . . ?
C38 P4 C51 C52 136.2(6) . . . . ?
C57 P4 C51 C52 35.4(6) . . . . ?
Fe2 P4 C51 C52 -104.3(5) . . . . ?
C56 C51 C52 C53 0.5(10) . . . . ?
P4 C51 C52 C53 175.3(6) . . . . ?
C51 C52 C53 C54 0.7(11) . . . . ?
C52 C53 C54 C55 -1.4(12) . . . . ?
C53 C54 C55 C56 0.8(13) . . . . ?
C52 C51 C56 C55 -1.1(12) . . . . ?
P4 C51 C56 C55 -175.9(6) . . . . ?
C54 C55 C56 C51 0.5(13) . . . . ?
C51 P4 C57 C58 -144.5(5) . . . . ?
C38 P4 C57 C58 109.8(6) . . . . ?
Fe2 P4 C57 C58 -7.8(6) . . . . ?
C51 P4 C57 C62 44.2(6) . . . . ?
C38 P4 C57 C62 -61.5(6) . . . . ?
Fe2 P4 C57 C62 -179.2(4) . . . . ?
C62 C57 C58 C59 -1.3(10) . . . . ?
P4 C57 C58 C59 -172.9(5) . . . . ?
C57 C58 C59 C60 2.5(11) . . . . ?
C58 C59 C60 C61 -1.5(11) . . . . ?
C59 C60 C61 C62 -0.6(11) . . . . ?
C60 C61 C62 C57 1.8(11) . . . . ?
C58 C57 C62 C61 -0.9(10) . . . . ?
P4 C57 C62 C61 170.5(5) . . . . ?
C66 Fe2 C63 C67 -37.7(4) . . . . ?
C64 Fe2 C63 C67 -117.5(6) . . . . ?
C65 Fe2 C63 C67 -80.0(4) . . . . ?
P4 Fe2 C63 C67 30.4(6) . . . . ?
P3 Fe2 C63 C67 174.7(3) . . . . ?
C67 Fe2 C63 C64 117.5(6) . . . . ?
C66 Fe2 C63 C64 79.7(4) . . . . ?
C65 Fe2 C63 C64 37.4(4) . . . . ?
P4 Fe2 C63 C64 147.8(4) . . . . ?
P3 Fe2 C63 C64 -67.8(4) . . . . ?
C67 Fe2 C63 C68 -121.4(9) . . . . ?
C66 Fe2 C63 C68 -159.2(8) . . . . ?
C64 Fe2 C63 C68 121.1(9) . . . . ?
C65 Fe2 C63 C68 158.5(8) . . . . ?
P4 Fe2 C63 C68 -91.1(8) . . . . ?
P3 Fe2 C63 C68 53.3(8) . . . . ?
C67 C63 C64 C65 0.7(7) . . . . ?
C68 C63 C64 C65 169.7(7) . . . . ?
Fe2 C63 C64 C65 -60.2(5) . . . . ?
C67 C63 C64 C69 -174.3(7) . . . . ?
C68 C63 C64 C69 -5.3(11) . . . . ?
Fe2 C63 C64 C69 124.8(7) . . . . ?
C67 C63 C64 Fe2 60.9(4) . . . . ?
C68 C63 C64 Fe2 -130.1(7) . . . . ?
C67 Fe2 C64 C63 -38.5(4) . . . . ?
C66 Fe2 C64 C63 -82.6(4) . . . . ?
C65 Fe2 C64 C63 -118.8(6) . . . . ?
P4 Fe2 C64 C63 -128.5(6) . . . . ?
P3 Fe2 C64 C63 124.9(4) . . . . ?
C67 Fe2 C64 C65 80.3(4) . . . . ?
C63 Fe2 C64 C65 118.8(6) . . . . ?
C66 Fe2 C64 C65 36.2(4) . . . . ?
P4 Fe2 C64 C65 -9.7(8) . . . . ?
P3 Fe2 C64 C65 -116.3(4) . . . . ?
C67 Fe2 C64 C69 -160.0(8) . . . . ?
C63 Fe2 C64 C69 -121.5(9) . . . . ?
C66 Fe2 C64 C69 155.9(8) . . . . ?
C65 Fe2 C64 C69 119.7(9) . . . . ?
P4 Fe2 C64 C69 110.0(8) . . . . ?
P3 Fe2 C64 C69 3.4(8) . . . . ?
C63 C64 C65 C66 0.3(8) . . . . ?
C69 C64 C65 C66 175.5(6) . . . . ?
Fe2 C64 C65 C66 -58.3(5) . . . . ?
C63 C64 C65 C70 -169.1(6) . . . . ?
C69 C64 C65 C70 6.1(11) . . . . ?
Fe2 C64 C65 C70 132.2(7) . . . . ?
C63 C64 C65 Fe2 58.7(5) . . . . ?
C69 C64 C65 Fe2 -126.1(7) . . . . ?
C67 Fe2 C65 C66 38.6(4) . . . . ?
C63 Fe2 C65 C66 82.6(4) . . . . ?
C64 Fe2 C65 C66 120.2(6) . . . . ?
P4 Fe2 C65 C66 -63.7(4) . . . . ?
P3 Fe2 C65 C66 -164.5(3) . . . . ?
C67 Fe2 C65 C64 -81.6(4) . . . . ?
C63 Fe2 C65 C64 -37.6(4) . . . . ?
C66 Fe2 C65 C64 -120.2(6) . . . . ?
P4 Fe2 C65 C64 176.1(3) . . . . ?
P3 Fe2 C65 C64 75.3(4) . . . . ?
C67 Fe2 C65 C70 159.7(9) . . . . ?
C63 Fe2 C65 C70 -156.3(8) . . . . ?
C66 Fe2 C65 C70 121.1(9) . . . . ?
C64 Fe2 C65 C70 -118.7(9) . . . . ?
P4 Fe2 C65 C70 57.4(8) . . . . ?
P3 Fe2 C65 C70 -43.4(8) . . . . ?
C64 C65 C66 C67 -1.2(8) . . . . ?
C70 C65 C66 C67 168.0(7) . . . . ?
Fe2 C65 C66 C67 -59.9(5) . . . . ?
C64 C65 C66 C71 -174.0(6) . . . . ?
C70 C65 C66 C71 -4.8(11) . . . . ?
Fe2 C65 C66 C71 127.3(7) . . . . ?
C64 C65 C66 Fe2 58.7(5) . . . . ?
C70 C65 C66 Fe2 -132.1(7) . . . . ?
C67 Fe2 C66 C65 -117.9(6) . . . . ?
C63 Fe2 C66 C65 -80.3(4) . . . . ?
C64 Fe2 C66 C65 -36.9(4) . . . . ?
P4 Fe2 C66 C65 128.4(4) . . . . ?
P3 Fe2 C66 C65 29.3(6) . . . . ?
C63 Fe2 C66 C67 37.6(4) . . . . ?
C64 Fe2 C66 C67 81.0(4) . . . . ?
C65 Fe2 C66 C67 117.9(6) . . . . ?
P4 Fe2 C66 C67 -113.6(4) . . . . ?
P3 Fe2 C66 C67 147.3(4) . . . . ?
C67 Fe2 C66 C71 118.4(9) . . . . ?
C63 Fe2 C66 C71 156.0(8) . . . . ?
C64 Fe2 C66 C71 -160.6(8) . . . . ?
C65 Fe2 C66 C71 -123.7(9) . . . . ?
P4 Fe2 C66 C71 4.7(7) . . . . ?
P3 Fe2 C66 C71 -94.3(8) . . . . ?
C64 C63 C67 C66 -1.5(8) . . . . ?
C68 C63 C67 C66 -170.3(7) . . . . ?
Fe2 C63 C67 C66 60.8(5) . . . . ?
C64 C63 C67 C72 173.6(6) . . . . ?
C68 C63 C67 C72 4.8(11) . . . . ?
Fe2 C63 C67 C72 -124.1(7) . . . . ?
C64 C63 C67 Fe2 -62.2(5) . . . . ?
C68 C63 C67 Fe2 128.9(7) . . . . ?
C65 C66 C67 C63 1.7(8) . . . . ?
C71 C66 C67 C63 174.6(6) . . . . ?
Fe2 C66 C67 C63 -60.3(5) . . . . ?
C65 C66 C67 C72 -173.5(6) . . . . ?
C71 C66 C67 C72 -0.5(11) . . . . ?
Fe2 C66 C67 C72 124.5(7) . . . . ?
C65 C66 C67 Fe2 62.0(5) . . . . ?
C71 C66 C67 Fe2 -125.0(7) . . . . ?
C66 Fe2 C67 C63 118.9(6) . . . . ?
C64 Fe2 C67 C63 38.2(4) . . . . ?
C65 Fe2 C67 C63 81.6(4) . . . . ?
P4 Fe2 C67 C63 -163.8(4) . . . . ?
P3 Fe2 C67 C63 -12.9(8) . . . . ?
C63 Fe2 C67 C66 -118.9(6) . . . . ?
C64 Fe2 C67 C66 -80.7(4) . . . . ?
C65 Fe2 C67 C66 -37.3(4) . . . . ?
P4 Fe2 C67 C66 77.3(4) . . . . ?
P3 Fe2 C67 C66 -131.8(5) . . . . ?
C63 Fe2 C67 C72 121.1(8) . . . . ?
C66 Fe2 C67 C72 -120.0(8) . . . . ?
C64 Fe2 C67 C72 159.3(7) . . . . ?
C65 Fe2 C67 C72 -157.3(7) . . . . ?
P4 Fe2 C67 C72 -42.7(7) . . . . ?
P3 Fe2 C67 C72 108.2(7) . . . . ?
P5 C73 C74 P6 41.1(5) . . . . ?
C74 C73 P5 C81 -174.6(4) . . . . ?
C74 C73 P5 C75 80.5(5) . . . . ?
C74 C73 P5 Fe3 -47.6(5) . . . . ?
C99 Fe3 P5 C81 -29.4(3) . . . . ?
C103 Fe3 P5 C81 -4.8(4) . . . . ?
C100 Fe3 P5 C81 -70.6(3) . . . . ?
C102 Fe3 P5 C81 -96.5(9) . . . . ?
C101 Fe3 P5 C81 -104.0(4) . . . . ?
P6 Fe3 P5 C81 144.4(3) . . . . ?
C99 Fe3 P5 C73 -146.2(3) . . . . ?
C103 Fe3 P5 C73 -121.6(4) . . . . ?
C100 Fe3 P5 C73 172.6(3) . . . . ?
C102 Fe3 P5 C73 146.7(9) . . . . ?
C101 Fe3 P5 C73 139.2(3) . . . . ?
P6 Fe3 P5 C73 27.6(2) . . . . ?
C99 Fe3 P5 C75 99.3(3) . . . . ?
C103 Fe3 P5 C75 123.9(4) . . . . ?
C100 Fe3 P5 C75 58.1(3) . . . . ?
C102 Fe3 P5 C75 32.2(9) . . . . ?
C101 Fe3 P5 C75 24.7(4) . . . . ?
P6 Fe3 P5 C75 -86.9(2) . . . . ?
C81 P5 C75 C80 144.9(5) . . . . ?
C73 P5 C75 C80 -109.7(6) . . . . ?
Fe3 P5 C75 C80 9.1(6) . . . . ?
C81 P5 C75 C76 -40.1(6) . . . . ?
C73 P5 C75 C76 65.3(6) . . . . ?
Fe3 P5 C75 C76 -176.0(5) . . . . ?
C80 C75 C76 C77 -0.6(10) . . . . ?
P5 C75 C76 C77 -175.6(6) . . . . ?
C75 C76 C77 C78 0.3(11) . . . . ?
C76 C77 C78 C79 -0.2(12) . . . . ?
C77 C78 C79 C80 0.4(11) . . . . ?
C76 C75 C80 C79 0.8(10) . . . . ?
P5 C75 C80 C79 175.9(5) . . . . ?
C78 C79 C80 C75 -0.7(11) . . . . ?
C73 P5 C81 C82 41.6(6) . . . . ?
C75 P5 C81 C82 144.7(6) . . . . ?
Fe3 P5 C81 C82 -78.1(6) . . . . ?
C73 P5 C81 C86 -144.6(6) . . . . ?
C75 P5 C81 C86 -41.5(6) . . . . ?
Fe3 P5 C81 C86 95.7(6) . . . . ?
C86 C81 C82 C83 0.6(10) . . . . ?
P5 C81 C82 C83 174.7(6) . . . . ?
C81 C82 C83 C84 -1.4(12) . . . . ?
C82 C83 C84 C85 0.9(12) . . . . ?
C83 C84 C85 C86 0.4(12) . . . . ?
C84 C85 C86 C81 -1.2(11) . . . . ?
C82 C81 C86 C85 0.7(10) . . . . ?
P5 C81 C86 C85 -173.3(6) . . . . ?
C73 C74 P6 C93 -152.9(5) . . . . ?
C73 C74 P6 C87 105.1(5) . . . . ?
C73 C74 P6 Fe3 -20.9(5) . . . . ?
C99 Fe3 P6 C93 -89.5(8) . . . . ?
C103 Fe3 P6 C93 -88.9(4) . . . . ?
C100 Fe3 P6 C93 8.7(4) . . . . ?
C102 Fe3 P6 C93 -54.7(3) . . . . ?
C101 Fe3 P6 C93 -14.5(3) . . . . ?
P5 Fe3 P6 C93 113.3(3) . . . . ?
C99 Fe3 P6 C87 35.5(8) . . . . ?
C103 Fe3 P6 C87 36.1(3) . . . . ?
C100 Fe3 P6 C87 133.7(4) . . . . ?
C102 Fe3 P6 C87 70.3(3) . . . . ?
C101 Fe3 P6 C87 110.5(3) . . . . ?
P5 Fe3 P6 C87 -121.7(2) . . . . ?
C99 Fe3 P6 C74 150.9(8) . . . . ?
C103 Fe3 P6 C74 151.5(3) . . . . ?
C100 Fe3 P6 C74 -110.9(4) . . . . ?
C102 Fe3 P6 C74 -174.3(3) . . . . ?
C101 Fe3 P6 C74 -134.1(3) . . . . ?
P5 Fe3 P6 C74 -6.3(3) . . . . ?
C93 P6 C87 C92 140.5(6) . . . . ?
C74 P6 C87 C92 -116.0(6) . . . . ?
Fe3 P6 C87 C92 4.7(6) . . . . ?
C93 P6 C87 C88 -44.8(6) . . . . ?
C74 P6 C87 C88 58.6(6) . . . . ?
Fe3 P6 C87 C88 179.4(5) . . . . ?
C92 C87 C88 C89 -2.1(10) . . . . ?
P6 C87 C88 C89 -176.8(6) . . . . ?
C87 C88 C89 C90 2.3(11) . . . . ?
C88 C89 C90 C91 -2.0(11) . . . . ?
C89 C90 C91 C92 1.5(11) . . . . ?
C88 C87 C92 C91 1.6(10) . . . . ?
P6 C87 C92 C91 176.3(6) . . . . ?
C90 C91 C92 C87 -1.3(11) . . . . ?
C87 P6 C93 C98 -41.5(6) . . . . ?
C74 P6 C93 C98 -144.5(6) . . . . ?
Fe3 P6 C93 C98 91.6(6) . . . . ?
C87 P6 C93 C94 143.2(6) . . . . ?
C74 P6 C93 C94 40.2(6) . . . . ?
Fe3 P6 C93 C94 -83.7(6) . . . . ?
C98 C93 C94 C95 1.7(11) . . . . ?
P6 C93 C94 C95 177.1(6) . . . . ?
C93 C94 C95 C96 -2.3(12) . . . . ?
C94 C95 C96 C97 0.4(12) . . . . ?
C95 C96 C97 C98 1.9(12) . . . . ?
C96 C97 C98 C93 -2.5(12) . . . . ?
C94 C93 C98 C97 0.7(11) . . . . ?
P6 C93 C98 C97 -174.8(6) . . . . ?
C100 Fe3 C99 C103 -116.6(5) . . . . ?
C102 Fe3 C99 C103 -36.7(4) . . . . ?
C101 Fe3 C99 C103 -80.0(4) . . . . ?
P5 Fe3 C99 C103 156.8(3) . . . . ?
P6 Fe3 C99 C103 0.8(10) . . . . ?
C103 Fe3 C99 C100 116.6(5) . . . . ?
C102 Fe3 C99 C100 79.9(4) . . . . ?
C101 Fe3 C99 C100 36.5(4) . . . . ?
P5 Fe3 C99 C100 -86.6(4) . . . . ?
P6 Fe3 C99 C100 117.4(7) . . . . ?
C103 Fe3 C99 C104 -119.9(8) . . . . ?
C100 Fe3 C99 C104 123.5(8) . . . . ?
C102 Fe3 C99 C104 -156.6(7) . . . . ?
C101 Fe3 C99 C104 160.1(7) . . . . ?
P5 Fe3 C99 C104 36.9(7) . . . . ?
P6 Fe3 C99 C104 -119.1(8) . . . . ?
C103 C99 C100 C101 2.6(7) . . . . ?
C104 C99 C100 C101 177.2(6) . . . . ?
Fe3 C99 C100 C101 -59.7(5) . . . . ?
C103 C99 C100 C105 -171.6(6) . . . . ?
C104 C99 C100 C105 2.9(11) . . . . ?
Fe3 C99 C100 C105 126.1(6) . . . . ?
C103 C99 C100 Fe3 62.2(4) . . . . ?
C104 C99 C100 Fe3 -123.2(7) . . . . ?
C99 Fe3 C100 C101 119.9(5) . . . . ?
C103 Fe3 C100 C101 81.2(4) . . . . ?
C102 Fe3 C100 C101 37.7(4) . . . . ?
P5 Fe3 C100 C101 -135.9(3) . . . . ?
P6 Fe3 C100 C101 -35.9(5) . . . . ?
C103 Fe3 C100 C99 -38.7(4) . . . . ?
C102 Fe3 C100 C99 -82.2(4) . . . . ?
C101 Fe3 C100 C99 -119.9(5) . . . . ?
P5 Fe3 C100 C99 104.2(4) . . . . ?
P6 Fe3 C100 C99 -155.8(3) . . . . ?
C99 Fe3 C100 C105 -118.2(8) . . . . ?
C103 Fe3 C100 C105 -156.9(8) . . . . ?
C102 Fe3 C100 C105 159.6(8) . . . . ?
C101 Fe3 C100 C105 121.9(8) . . . . ?
P5 Fe3 C100 C105 -14.0(7) . . . . ?
P6 Fe3 C100 C105 85.9(7) . . . . ?
C99 C100 C101 C102 -1.6(7) . . . . ?
C105 C100 C101 C102 172.6(6) . . . . ?
Fe3 C100 C101 C102 -59.7(5) . . . . ?
C99 C100 C101 C106 -174.1(6) . . . . ?
C105 C100 C101 C106 0.0(11) . . . . ?
Fe3 C100 C101 C106 127.8(7) . . . . ?
C99 C100 C101 Fe3 58.1(5) . . . . ?
C105 C100 C101 Fe3 -127.8(7) . . . . ?
C99 Fe3 C101 C100 -37.5(4) . . . . ?
C103 Fe3 C101 C100 -81.0(4) . . . . ?
C102 Fe3 C101 C100 -119.0(6) . . . . ?
P5 Fe3 C101 C100 58.3(4) . . . . ?
P6 Fe3 C101 C100 158.8(3) . . . . ?
C99 Fe3 C101 C102 81.5(4) . . . . ?
C103 Fe3 C101 C102 38.0(4) . . . . ?
C100 Fe3 C101 C102 119.0(6) . . . . ?
P5 Fe3 C101 C102 177.3(3) . . . . ?
P6 Fe3 C101 C102 -82.2(4) . . . . ?
C99 Fe3 C101 C106 -158.1(7) . . . . ?
C103 Fe3 C101 C106 158.4(7) . . . . ?
C100 Fe3 C101 C106 -120.6(8) . . . . ?
C102 Fe3 C101 C106 120.4(8) . . . . ?
P5 Fe3 C101 C106 -62.3(7) . . . . ?
P6 Fe3 C101 C106 38.2(7) . . . . ?
C100 C101 C102 C103 0.0(7) . . . . ?
C106 C101 C102 C103 172.5(6) . . . . ?
Fe3 C101 C102 C103 -59.7(4) . . . . ?
C100 C101 C102 C107 -174.8(6) . . . . ?
C106 C101 C102 C107 -2.2(11) . . . . ?
Fe3 C101 C102 C107 125.6(7) . . . . ?
C100 C101 C102 Fe3 59.7(4) . . . . ?
C106 C101 C102 Fe3 -127.8(7) . . . . ?
C99 Fe3 C102 C103 36.8(4) . . . . ?
C100 Fe3 C102 C103 80.8(4) . . . . ?
C101 Fe3 C102 C103 117.9(6) . . . . ?
P5 Fe3 C102 C103 108.5(9) . . . . ?
P6 Fe3 C102 C103 -133.7(4) . . . . ?
C99 Fe3 C102 C101 -81.2(4) . . . . ?
C103 Fe3 C102 C101 -117.9(6) . . . . ?
C100 Fe3 C102 C101 -37.2(4) . . . . ?
P5 Fe3 C102 C101 -9.4(11) . . . . ?
P6 Fe3 C102 C101 108.4(4) . . . . ?
C99 Fe3 C102 C107 158.4(8) . . . . ?
C103 Fe3 C102 C107 121.7(9) . . . . ?
C100 Fe3 C102 C107 -157.6(8) . . . . ?
C101 Fe3 C102 C107 -120.4(9) . . . . ?
P5 Fe3 C102 C107 -129.8(8) . . . . ?
P6 Fe3 C102 C107 -12.0(7) . . . . ?
C100 C99 C103 C102 -2.6(7) . . . . ?
C104 C99 C103 C102 -177.4(6) . . . . ?
Fe3 C99 C103 C102 59.9(5) . . . . ?
C100 C99 C103 C108 171.5(6) . . . . ?
C104 C99 C103 C108 -3.3(11) . . . . ?
Fe3 C99 C103 C108 -126.1(7) . . . . ?
C100 C99 C103 Fe3 -62.5(4) . . . . ?
C104 C99 C103 Fe3 122.8(7) . . . . ?
C101 C102 C103 C99 1.7(7) . . . . ?
C107 C102 C103 C99 176.3(7) . . . . ?
Fe3 C102 C103 C99 -58.7(5) . . . . ?
C101 C102 C103 C108 -172.5(6) . . . . ?
C107 C102 C103 C108 2.1(11) . . . . ?
Fe3 C102 C103 C108 127.1(7) . . . . ?
C101 C102 C103 Fe3 60.4(4) . . . . ?
C107 C102 C103 Fe3 -125.0(7) . . . . ?
C100 Fe3 C103 C99 39.2(4) . . . . ?
C102 Fe3 C103 C99 120.4(6) . . . . ?
C101 Fe3 C103 C99 82.2(4) . . . . ?
P5 Fe3 C103 C99 -38.1(5) . . . . ?
P6 Fe3 C103 C99 -179.7(3) . . . . ?
C99 Fe3 C103 C102 -120.4(6) . . . . ?
C100 Fe3 C103 C102 -81.2(4) . . . . ?
C101 Fe3 C103 C102 -38.2(4) . . . . ?
P5 Fe3 C103 C102 -158.5(3) . . . . ?
P6 Fe3 C103 C102 59.9(4) . . . . ?
C99 Fe3 C103 C108 119.9(8) . . . . ?
C100 Fe3 C103 C108 159.1(8) . . . . ?
C102 Fe3 C103 C108 -119.7(8) . . . . ?
C101 Fe3 C103 C108 -157.8(8) . . . . ?
P5 Fe3 C103 C108 81.8(7) . . . . ?
P6 Fe3 C103 C108 -59.8(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.962
_diffrn_reflns_theta_full        69.99
_diffrn_measured_fraction_theta_full 0.962
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.794
_refine_diff_density_rms         0.113
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3H
_database_code_depnum_ccdc_archive 'CCDC 1049735'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H38 Fe P2 Si'
_chemical_formula_sum            'C34 H38 Fe P2 Si'
_chemical_formula_weight         592.52

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/c  '
_symmetry_space_group_name_Hall  '-P 2ybc  '


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

_cell_length_a                   12.720(2)
_cell_length_b                   11.9440(19)
_cell_length_c                   19.763(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.587(3)
_cell_angle_gamma                90.00
_cell_volume                     2941.5(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    3802
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      27.53


_exptl_crystal_description       COLUMN
_exptl_crystal_colour            ORANGE
_exptl_crystal_size_min          0.14
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_max          0.44
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.338
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1248
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.668
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS 2007/2'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            18099
_diffrn_reflns_av_R_equivalents  0.0455
_diffrn_reflns_av_sigmaI/netI    0.0638
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.00
_diffrn_reflns_theta_max         27.54
_reflns_number_total             6749
_reflns_number_gt                5460
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer(Allen et al., 2004); PLATON (Spek, 2009)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0410P)²+2.1714P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   'geom, Me from difmap'
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6749
_refine_ls_number_parameters     350
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0795
_refine_ls_R_factor_gt           0.0604
_refine_ls_wR_factor_ref         0.1292
_refine_ls_wR_factor_gt          0.1209
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_restrained_S_all      1.168
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.30588(4) 0.31139(4) 0.39059(2) 0.01824(12) Uani 1 1 d D . .
H1 H 0.206(3) 0.2964(15) 0.419(2) 0.047(12) Uiso 1 1 d D . .
C1 C 0.0963(3) 0.3016(2) 0.26382(17) 0.0208(7) Uani 1 1 d . . .
H1A H 0.1174 0.3265 0.2207 0.025 Uiso 1 1 calc R . .
H1B H 0.0292 0.2577 0.2512 0.025 Uiso 1 1 calc R . .
C2 C 0.0770(3) 0.4040(2) 0.30663(17) 0.0201(7) Uani 1 1 d . . .
H2A H 0.0318 0.3835 0.3401 0.024 Uiso 1 1 calc R . .
H2B H 0.0403 0.4640 0.2761 0.024 Uiso 1 1 calc R . .
P1 P 0.20392(7) 0.21219(6) 0.31415(4) 0.01741(18) Uani 1 1 d D . .
C3 C 0.2487(3) 0.1355(2) 0.24429(16) 0.0190(7) Uani 1 1 d . . .
C4 C 0.3562(3) 0.1238(3) 0.24217(17) 0.0248(7) Uani 1 1 d . . .
H4 H 0.4086 0.1606 0.2759 0.030 Uiso 1 1 calc R . .
C5 C 0.3889(3) 0.0592(3) 0.19169(18) 0.0279(8) Uani 1 1 d . . .
H5 H 0.4632 0.0515 0.1917 0.034 Uiso 1 1 calc R . .
C6 C 0.3142(3) 0.0062(3) 0.14152(17) 0.0239(7) Uani 1 1 d . . .
H6 H 0.3366 -0.0380 0.1071 0.029 Uiso 1 1 calc R . .
C7 C 0.2065(3) 0.0185(3) 0.14226(18) 0.0264(8) Uani 1 1 d . . .
H7 H 0.1545 -0.0172 0.1078 0.032 Uiso 1 1 calc R . .
C8 C 0.1734(3) 0.0824(3) 0.19266(17) 0.0241(7) Uani 1 1 d . . .
H8 H 0.0989 0.0904 0.1922 0.029 Uiso 1 1 calc R . .
C9 C 0.1286(3) 0.0979(3) 0.34489(16) 0.0187(6) Uani 1 1 d . . .
C10 C 0.1666(3) -0.0116(3) 0.34907(17) 0.0230(7) Uani 1 1 d . . .
H10 H 0.2296 -0.0291 0.3323 0.028 Uiso 1 1 calc R . .
C11 C 0.1136(3) -0.0958(3) 0.37758(17) 0.0248(7) Uani 1 1 d . . .
H11 H 0.1414 -0.1698 0.3809 0.030 Uiso 1 1 calc R . .
C12 C 0.0211(3) -0.0725(3) 0.40097(18) 0.0275(8) Uani 1 1 d . . .
H12 H -0.0154 -0.1303 0.4199 0.033 Uiso 1 1 calc R . .
C13 C -0.0182(3) 0.0354(3) 0.3967(2) 0.0348(9) Uani 1 1 d . . .
H13 H -0.0823 0.0520 0.4124 0.042 Uiso 1 1 calc R . .
C14 C 0.0356(3) 0.1198(3) 0.3695(2) 0.0299(8) Uani 1 1 d . . .
H14 H 0.0085 0.1940 0.3677 0.036 Uiso 1 1 calc R . .
P2 P 0.21047(7) 0.45199(6) 0.35250(4) 0.01747(18) Uani 1 1 d D . .
C15 C 0.1851(3) 0.5546(2) 0.41671(16) 0.0186(6) Uani 1 1 d . . .
C16 C 0.0862(3) 0.5674(3) 0.43526(17) 0.0218(7) Uani 1 1 d . . .
H16 H 0.0276 0.5219 0.4140 0.026 Uiso 1 1 calc R . .
C17 C 0.0718(3) 0.6461(3) 0.48451(17) 0.0265(8) Uani 1 1 d . . .
H17 H 0.0032 0.6552 0.4960 0.032 Uiso 1 1 calc R . .
C18 C 0.1573(3) 0.7111(3) 0.51672(17) 0.0269(8) Uani 1 1 d . . .
H18 H 0.1478 0.7645 0.5507 0.032 Uiso 1 1 calc R . .
C19 C 0.2561(3) 0.6985(3) 0.49955(17) 0.0258(8) Uani 1 1 d . . .
H19 H 0.3149 0.7429 0.5218 0.031 Uiso 1 1 calc R . .
C20 C 0.2702(3) 0.6211(3) 0.44971(17) 0.0231(7) Uani 1 1 d . . .
H20 H 0.3387 0.6133 0.4380 0.028 Uiso 1 1 calc R . .
C21 C 0.2466(3) 0.5491(3) 0.28837(16) 0.0196(7) Uani 1 1 d . . .
C22 C 0.1998(3) 0.6552(3) 0.27721(18) 0.0247(7) Uani 1 1 d . . .
H22 H 0.1486 0.6780 0.3034 0.030 Uiso 1 1 calc R . .
C23 C 0.2266(3) 0.7273(3) 0.22875(18) 0.0287(8) Uani 1 1 d . . .
H23 H 0.1947 0.7994 0.2221 0.034 Uiso 1 1 calc R . .
C24 C 0.2999(3) 0.6941(3) 0.19006(18) 0.0312(8) Uani 1 1 d . . .
H24 H 0.3189 0.7438 0.1569 0.037 Uiso 1 1 calc R . .
C25 C 0.3460(3) 0.5889(3) 0.19914(19) 0.0315(8) Uani 1 1 d . . .
H25 H 0.3959 0.5659 0.1720 0.038 Uiso 1 1 calc R . .
C26 C 0.3189(3) 0.5170(3) 0.24835(18) 0.0250(7) Uani 1 1 d . . .
H26 H 0.3505 0.4447 0.2545 0.030 Uiso 1 1 calc R . .
C27 C 0.4060(3) 0.2405(3) 0.47749(17) 0.0204(7) Uani 1 1 d . . .
C28 C 0.4118(3) 0.3607(3) 0.47928(17) 0.0205(7) Uani 1 1 d . . .
H28 H 0.3936 0.4073 0.5142 0.025 Uiso 1 1 calc R . .
C29 C 0.4493(3) 0.3982(3) 0.42016(17) 0.0228(7) Uani 1 1 d . . .
H29 H 0.4606 0.4740 0.4090 0.027 Uiso 1 1 calc R . .
C30 C 0.4669(3) 0.3039(3) 0.38052(17) 0.0232(7) Uani 1 1 d . . .
H30 H 0.4920 0.3047 0.3384 0.028 Uiso 1 1 calc R . .
C31 C 0.4398(3) 0.2076(3) 0.41602(17) 0.0222(7) Uani 1 1 d . . .
H31 H 0.4437 0.1325 0.4009 0.027 Uiso 1 1 calc R . .
Si1 Si 0.37109(8) 0.14957(8) 0.54639(5) 0.0241(2) Uani 1 1 d . . .
C32 C 0.4865(3) 0.1581(3) 0.62187(19) 0.0342(9) Uani 1 1 d . . .
H32A H 0.4985 0.2364 0.6361 0.051 Uiso 1 1 calc R . .
H32B H 0.5512 0.1282 0.6086 0.051 Uiso 1 1 calc R . .
H32C H 0.4700 0.1142 0.6603 0.051 Uiso 1 1 calc R . .
C33 C 0.3484(3) 0.0029(3) 0.51427(19) 0.0308(9) Uani 1 1 d . . .
H33A H 0.3301 -0.0443 0.5508 0.046 Uiso 1 1 calc R . .
H33B H 0.4139 -0.0255 0.5013 0.046 Uiso 1 1 calc R . .
H33C H 0.2894 0.0016 0.4739 0.046 Uiso 1 1 calc R . .
C34 C 0.2466(3) 0.1968(3) 0.5729(2) 0.0348(9) Uani 1 1 d . . .
H34A H 0.2534 0.2761 0.5858 0.052 Uiso 1 1 calc R . .
H34B H 0.2352 0.1524 0.6124 0.052 Uiso 1 1 calc R . .
H34C H 0.1855 0.1870 0.5343 0.052 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C28 2.070(3) . ?
Fe1 C29 2.077(3) . ?
Fe1 C31 2.085(3) . ?
Fe1 C30 2.099(4) . ?
Fe1 C27 2.100(3) . ?
Fe1 P2 2.1196(9) . ?
Fe1 P1 2.1404(9) . ?
Fe1 H1 1.50(4) . ?
C1 C2 1.535(4) . ?
C1 P1 1.859(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 P2 1.848(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
P1 C3 1.840(3) . ?
P1 C9 1.840(3) . ?
C3 C4 1.384(5) . ?
C3 C8 1.402(4) . ?
C4 C5 1.389(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.382(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.386(5) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.391(4) . ?
C9 C14 1.391(5) . ?
C10 C11 1.391(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.375(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(5) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
P2 C15 1.839(3) . ?
P2 C21 1.843(3) . ?
C15 C16 1.388(5) . ?
C15 C20 1.394(4) . ?
C16 C17 1.391(5) . ?
C16 H16 0.9500 . ?
C17 C18 1.384(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.374(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.382(5) . ?
C21 C22 1.399(4) . ?
C22 C23 1.381(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.378(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.383(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(5) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C31 1.423(5) . ?
C27 C28 1.438(4) . ?
C27 Si1 1.863(4) . ?
C28 C29 1.420(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.415(4) . ?
C29 H29 0.9500 . ?
C30 C31 1.425(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
Si1 C34 1.852(4) . ?
Si1 C33 1.866(3) . ?
Si1 C32 1.873(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

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
C28 Fe1 C29 40.05(13) . . ?
C28 Fe1 C31 66.67(12) . . ?
C29 Fe1 C31 66.43(13) . . ?
C28 Fe1 C30 67.11(13) . . ?
C29 Fe1 C30 39.60(12) . . ?
C31 Fe1 C30 39.83(12) . . ?
C28 Fe1 C27 40.34(12) . . ?
C29 Fe1 C27 67.50(13) . . ?
C31 Fe1 C27 39.76(13) . . ?
C30 Fe1 C27 67.52(13) . . ?
C28 Fe1 P2 107.70(9) . . ?
C29 Fe1 P2 96.46(9) . . ?
C31 Fe1 P2 159.80(10) . . ?
C30 Fe1 P2 120.01(9) . . ?
C27 Fe1 P2 145.07(9) . . ?
C28 Fe1 P1 162.58(9) . . ?
C29 Fe1 P1 148.02(10) . . ?
C31 Fe1 P1 101.01(9) . . ?
C30 Fe1 P1 111.97(9) . . ?
C27 Fe1 P1 122.40(9) . . ?
P2 Fe1 P1 88.01(4) . . ?
C28 Fe1 H1 100.3(14) . . ?
C29 Fe1 H1 136.1(11) . . ?
C31 Fe1 H1 123.7(12) . . ?
C30 Fe1 H1 161.5(15) . . ?
C27 Fe1 H1 94.1(15) . . ?
P2 Fe1 H1 75.9(11) . . ?
P1 Fe1 H1 75.8(11) . . ?
C2 C1 P1 110.2(2) . . ?
C2 C1 H1A 109.6 . . ?
P1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
P1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
C1 C2 P2 106.5(2) . . ?
C1 C2 H2A 110.4 . . ?
P2 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
P2 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C3 P1 C9 97.95(15) . . ?
C3 P1 C1 100.96(14) . . ?
C9 P1 C1 103.08(15) . . ?
C3 P1 Fe1 124.77(11) . . ?
C9 P1 Fe1 117.37(10) . . ?
C1 P1 Fe1 109.66(10) . . ?
C4 C3 C8 117.9(3) . . ?
C4 C3 P1 122.0(2) . . ?
C8 C3 P1 120.1(3) . . ?
C3 C4 C5 121.2(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.0(3) . . ?
C5 C6 H6 120.5 . . ?
C7 C6 H6 120.5 . . ?
C6 C7 C8 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 H7 119.6 . . ?
C7 C8 C3 120.7(3) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C10 C9 C14 117.8(3) . . ?
C10 C9 P1 121.3(3) . . ?
C14 C9 P1 120.8(2) . . ?
C9 C10 C11 120.8(3) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.5(3) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.5(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 121.3(3) . . ?
C13 C14 H14 119.3 . . ?
C9 C14 H14 119.3 . . ?
C15 P2 C21 99.05(14) . . ?
C15 P2 C2 105.90(15) . . ?
C21 P2 C2 100.91(14) . . ?
C15 P2 Fe1 116.77(10) . . ?
C21 P2 Fe1 122.60(11) . . ?
C2 P2 Fe1 109.45(10) . . ?
C16 C15 C20 118.3(3) . . ?
C16 C15 P2 123.3(2) . . ?
C20 C15 P2 118.4(3) . . ?
C15 C16 C17 120.9(3) . . ?
C15 C16 H16 119.6 . . ?
C17 C16 H16 119.6 . . ?
C18 C17 C16 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 119.9(3) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.2(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C19 C20 C15 120.8(3) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C26 C21 C22 118.2(3) . . ?
C26 C21 P2 120.3(2) . . ?
C22 C21 P2 121.4(3) . . ?
C23 C22 C21 121.2(3) . . ?
C23 C22 H22 119.4 . . ?
C21 C22 H22 119.4 . . ?
C24 C23 C22 119.6(3) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C25 120.4(3) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 H24 119.8 . . ?
C24 C25 C26 119.5(4) . . ?
C24 C25 H25 120.2 . . ?
C26 C25 H25 120.2 . . ?
C21 C26 C25 121.0(3) . . ?
C21 C26 H26 119.5 . . ?
C25 C26 H26 119.5 . . ?
C31 C27 C28 105.9(3) . . ?
C31 C27 Si1 128.3(2) . . ?
C28 C27 Si1 125.6(3) . . ?
C31 C27 Fe1 69.55(18) . . ?
C28 C27 Fe1 68.71(17) . . ?
Si1 C27 Fe1 129.69(17) . . ?
C29 C28 C27 108.6(3) . . ?
C29 C28 Fe1 70.23(18) . . ?
C27 C28 Fe1 70.94(17) . . ?
C29 C28 H28 125.7 . . ?
C27 C28 H28 125.7 . . ?
Fe1 C28 H28 124.7 . . ?
C30 C29 C28 108.8(3) . . ?
C30 C29 Fe1 71.05(19) . . ?
C28 C29 Fe1 69.72(18) . . ?
C30 C29 H29 125.6 . . ?
C28 C29 H29 125.6 . . ?
Fe1 C29 H29 125.2 . . ?
C29 C30 C31 106.8(3) . . ?
C29 C30 Fe1 69.34(19) . . ?
C31 C30 Fe1 69.54(19) . . ?
C29 C30 H30 126.6 . . ?
C31 C30 H30 126.6 . . ?
Fe1 C30 H30 126.1 . . ?
C27 C31 C30 110.0(3) . . ?
C27 C31 Fe1 70.69(18) . . ?
C30 C31 Fe1 70.63(19) . . ?
C27 C31 H31 125.0 . . ?
C30 C31 H31 125.0 . . ?
Fe1 C31 H31 125.3 . . ?
C34 Si1 C27 111.80(16) . . ?
C34 Si1 C33 107.44(18) . . ?
C27 Si1 C33 109.97(16) . . ?
C34 Si1 C32 109.62(19) . . ?
C27 Si1 C32 106.66(16) . . ?
C33 Si1 C32 111.40(16) . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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 C1 C2 P2 40.1(3) . . . . ?
C2 C1 P1 C3 -157.7(2) . . . . ?
C2 C1 P1 C9 101.3(2) . . . . ?
C2 C1 P1 Fe1 -24.4(3) . . . . ?
C28 Fe1 P1 C3 -86.8(4) . . . . ?
C29 Fe1 P1 C3 19.3(2) . . . . ?
C31 Fe1 P1 C3 -43.48(16) . . . . ?
C30 Fe1 P1 C3 -3.40(16) . . . . ?
C27 Fe1 P1 C3 -79.96(17) . . . . ?
P2 Fe1 P1 C3 118.31(13) . . . . ?
C28 Fe1 P1 C9 36.5(4) . . . . ?
C29 Fe1 P1 C9 142.6(2) . . . . ?
C31 Fe1 P1 C9 79.82(16) . . . . ?
C30 Fe1 P1 C9 119.90(15) . . . . ?
C27 Fe1 P1 C9 43.34(17) . . . . ?
P2 Fe1 P1 C9 -118.39(12) . . . . ?
C28 Fe1 P1 C1 153.6(4) . . . . ?
C29 Fe1 P1 C1 -100.3(2) . . . . ?
C31 Fe1 P1 C1 -163.08(16) . . . . ?
C30 Fe1 P1 C1 -123.00(16) . . . . ?
C27 Fe1 P1 C1 160.44(17) . . . . ?
P2 Fe1 P1 C1 -1.29(13) . . . . ?
C9 P1 C3 C4 -122.0(3) . . . . ?
C1 P1 C3 C4 132.9(3) . . . . ?
Fe1 P1 C3 C4 9.4(3) . . . . ?
C9 P1 C3 C8 55.2(3) . . . . ?
C1 P1 C3 C8 -49.9(3) . . . . ?
Fe1 P1 C3 C8 -173.4(2) . . . . ?
C8 C3 C4 C5 -1.7(5) . . . . ?
P1 C3 C4 C5 175.6(3) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C7 0.1(5) . . . . ?
C5 C6 C7 C8 -0.4(5) . . . . ?
C6 C7 C8 C3 -0.4(5) . . . . ?
C4 C3 C8 C7 1.4(5) . . . . ?
P1 C3 C8 C7 -175.9(3) . . . . ?
C3 P1 C9 C10 39.6(3) . . . . ?
C1 P1 C9 C10 142.9(3) . . . . ?
Fe1 P1 C9 C10 -96.5(3) . . . . ?
C3 P1 C9 C14 -145.2(3) . . . . ?
C1 P1 C9 C14 -41.9(3) . . . . ?
Fe1 P1 C9 C14 78.7(3) . . . . ?
C14 C9 C10 C11 -0.6(5) . . . . ?
P1 C9 C10 C11 174.8(2) . . . . ?
C9 C10 C11 C12 1.3(5) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C11 C12 C13 C14 -0.5(6) . . . . ?
C12 C13 C14 C9 1.3(6) . . . . ?
C10 C9 C14 C13 -0.7(5) . . . . ?
P1 C9 C14 C13 -176.0(3) . . . . ?
C1 C2 P2 C15 -168.5(2) . . . . ?
C1 C2 P2 C21 88.7(2) . . . . ?
C1 C2 P2 Fe1 -41.8(2) . . . . ?
C28 Fe1 P2 C15 -30.00(16) . . . . ?
C29 Fe1 P2 C15 -69.42(16) . . . . ?
C31 Fe1 P2 C15 -100.3(3) . . . . ?
C30 Fe1 P2 C15 -103.32(16) . . . . ?
C27 Fe1 P2 C15 -10.1(2) . . . . ?
P1 Fe1 P2 C15 142.34(12) . . . . ?
C28 Fe1 P2 C21 92.11(16) . . . . ?
C29 Fe1 P2 C21 52.69(15) . . . . ?
C31 Fe1 P2 C21 21.8(3) . . . . ?
C30 Fe1 P2 C21 18.80(16) . . . . ?
C27 Fe1 P2 C21 112.0(2) . . . . ?
P1 Fe1 P2 C21 -95.54(12) . . . . ?
C28 Fe1 P2 C2 -150.24(16) . . . . ?
C29 Fe1 P2 C2 170.34(15) . . . . ?
C31 Fe1 P2 C2 139.4(3) . . . . ?
C30 Fe1 P2 C2 136.45(16) . . . . ?
C27 Fe1 P2 C2 -130.4(2) . . . . ?
P1 Fe1 P2 C2 22.11(12) . . . . ?
C21 P2 C15 C16 118.2(3) . . . . ?
C2 P2 C15 C16 14.1(3) . . . . ?
Fe1 P2 C15 C16 -108.0(2) . . . . ?
C21 P2 C15 C20 -63.4(3) . . . . ?
C2 P2 C15 C20 -167.6(2) . . . . ?
Fe1 P2 C15 C20 70.3(3) . . . . ?
C20 C15 C16 C17 1.3(4) . . . . ?
P2 C15 C16 C17 179.6(2) . . . . ?
C15 C16 C17 C18 -1.4(5) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C17 C18 C19 C20 0.3(5) . . . . ?
C18 C19 C20 C15 -0.4(5) . . . . ?
C16 C15 C20 C19 -0.4(4) . . . . ?
P2 C15 C20 C19 -178.8(2) . . . . ?
C15 P2 C21 C26 148.9(3) . . . . ?
C2 P2 C21 C26 -102.9(3) . . . . ?
Fe1 P2 C21 C26 18.9(3) . . . . ?
C15 P2 C21 C22 -33.2(3) . . . . ?
C2 P2 C21 C22 75.1(3) . . . . ?
Fe1 P2 C21 C22 -163.2(2) . . . . ?
C26 C21 C22 C23 -1.5(5) . . . . ?
P2 C21 C22 C23 -179.5(3) . . . . ?
C21 C22 C23 C24 0.7(5) . . . . ?
C22 C23 C24 C25 0.5(5) . . . . ?
C23 C24 C25 C26 -0.8(5) . . . . ?
C22 C21 C26 C25 1.2(5) . . . . ?
P2 C21 C26 C25 179.2(3) . . . . ?
C24 C25 C26 C21 -0.1(5) . . . . ?
C28 Fe1 C27 C31 -117.3(3) . . . . ?
C29 Fe1 C27 C31 -79.7(2) . . . . ?
C30 Fe1 C27 C31 -36.68(18) . . . . ?
P2 Fe1 C27 C31 -147.33(17) . . . . ?
P1 Fe1 C27 C31 65.8(2) . . . . ?
C29 Fe1 C27 C28 37.6(2) . . . . ?
C31 Fe1 C27 C28 117.3(3) . . . . ?
C30 Fe1 C27 C28 80.6(2) . . . . ?
P2 Fe1 C27 C28 -30.0(3) . . . . ?
P1 Fe1 C27 C28 -176.85(17) . . . . ?
C28 Fe1 C27 Si1 119.3(3) . . . . ?
C29 Fe1 C27 Si1 156.9(3) . . . . ?
C31 Fe1 C27 Si1 -123.4(3) . . . . ?
C30 Fe1 C27 Si1 -160.1(3) . . . . ?
P2 Fe1 C27 Si1 89.3(2) . . . . ?
P1 Fe1 C27 Si1 -57.6(2) . . . . ?
C31 C27 C28 C29 -0.5(3) . . . . ?
Si1 C27 C28 C29 175.2(2) . . . . ?
Fe1 C27 C28 C29 -60.4(2) . . . . ?
C31 C27 C28 Fe1 60.0(2) . . . . ?
Si1 C27 C28 Fe1 -124.3(2) . . . . ?
C31 Fe1 C28 C29 80.6(2) . . . . ?
C30 Fe1 C28 C29 37.11(19) . . . . ?
C27 Fe1 C28 C29 118.8(3) . . . . ?
P2 Fe1 C28 C29 -78.69(19) . . . . ?
P1 Fe1 C28 C29 127.7(3) . . . . ?
C29 Fe1 C28 C27 -118.8(3) . . . . ?
C31 Fe1 C28 C27 -38.2(2) . . . . ?
C30 Fe1 C28 C27 -81.7(2) . . . . ?
P2 Fe1 C28 C27 162.50(18) . . . . ?
P1 Fe1 C28 C27 8.9(5) . . . . ?
C27 C28 C29 C30 0.3(4) . . . . ?
Fe1 C28 C29 C30 -60.6(2) . . . . ?
C27 C28 C29 Fe1 60.9(2) . . . . ?
C28 Fe1 C29 C30 119.3(3) . . . . ?
C31 Fe1 C29 C30 38.09(19) . . . . ?
C27 Fe1 C29 C30 81.5(2) . . . . ?
P2 Fe1 C29 C30 -130.75(17) . . . . ?
P1 Fe1 C29 C30 -34.1(3) . . . . ?
C31 Fe1 C29 C28 -81.2(2) . . . . ?
C30 Fe1 C29 C28 -119.3(3) . . . . ?
C27 Fe1 C29 C28 -37.87(19) . . . . ?
P2 Fe1 C29 C28 109.93(18) . . . . ?
P1 Fe1 C29 C28 -153.45(16) . . . . ?
C28 C29 C30 C31 0.0(4) . . . . ?
Fe1 C29 C30 C31 -59.7(2) . . . . ?
C28 C29 C30 Fe1 59.7(2) . . . . ?
C28 Fe1 C30 C29 -37.51(18) . . . . ?
C31 Fe1 C30 C29 -118.0(3) . . . . ?
C27 Fe1 C30 C29 -81.4(2) . . . . ?
P2 Fe1 C30 C29 60.4(2) . . . . ?
P1 Fe1 C30 C29 161.31(16) . . . . ?
C28 Fe1 C30 C31 80.51(19) . . . . ?
C29 Fe1 C30 C31 118.0(3) . . . . ?
C27 Fe1 C30 C31 36.62(18) . . . . ?
P2 Fe1 C30 C31 178.40(15) . . . . ?
P1 Fe1 C30 C31 -80.67(18) . . . . ?
C28 C27 C31 C30 0.5(4) . . . . ?
Si1 C27 C31 C30 -175.1(2) . . . . ?
Fe1 C27 C31 C30 59.9(2) . . . . ?
C28 C27 C31 Fe1 -59.4(2) . . . . ?
Si1 C27 C31 Fe1 125.0(3) . . . . ?
C29 C30 C31 C27 -0.3(4) . . . . ?
Fe1 C30 C31 C27 -59.9(2) . . . . ?
C29 C30 C31 Fe1 59.6(2) . . . . ?
C28 Fe1 C31 C27 38.79(19) . . . . ?
C29 Fe1 C31 C27 82.6(2) . . . . ?
C30 Fe1 C31 C27 120.5(3) . . . . ?
P2 Fe1 C31 C27 116.5(3) . . . . ?
P1 Fe1 C31 C27 -128.30(17) . . . . ?
C28 Fe1 C31 C30 -81.7(2) . . . . ?
C29 Fe1 C31 C30 -37.87(18) . . . . ?
C27 Fe1 C31 C30 -120.5(3) . . . . ?
P2 Fe1 C31 C30 -4.0(4) . . . . ?
P1 Fe1 C31 C30 111.21(17) . . . . ?
C31 C27 Si1 C34 -135.2(3) . . . . ?
C28 C27 Si1 C34 50.0(3) . . . . ?
Fe1 C27 Si1 C34 -40.8(3) . . . . ?
C31 C27 Si1 C33 -16.0(3) . . . . ?
C28 C27 Si1 C33 169.3(3) . . . . ?
Fe1 C27 Si1 C33 78.5(3) . . . . ?
C31 C27 Si1 C32 105.0(3) . . . . ?
C28 C27 Si1 C32 -69.8(3) . . . . ?
Fe1 C27 Si1 C32 -160.6(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.54
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.900
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.084
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_4H
_database_code_depnum_ccdc_archive 'CCDC 1049736'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;


_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
(compiled Nov  6 2009,16:24:50)
;
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H46 Fe P2 Si2'
_chemical_formula_sum            'C37 H46 Fe P2 Si2'
_chemical_formula_weight         664.71

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4436(9)
_cell_length_b                   12.1318(9)
_cell_length_c                   14.9708(12)
_cell_angle_alpha                95.886(7)
_cell_angle_beta                 105.839(8)
_cell_angle_gamma                100.297(7)
_cell_volume                     1772.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    4180
_cell_measurement_theta_min      3.75
_cell_measurement_theta_max      74.27

_exptl_crystal_description       tablet
_exptl_crystal_colour            orange
_exptl_crystal_size_min          0.0518
_exptl_crystal_size_mid          0.0914
_exptl_crystal_size_max          0.1742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             704
_exptl_absorpt_coefficient_mu    5.084
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_T_max  0.826
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13891
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         3.75
_diffrn_reflns_theta_max         74.44
_reflns_number_total             6971
_reflns_number_gt                5213
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET)
(compiled May 16 2011,17:55:39)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'enCIFer(Allen et al.,2004);PLATON(Spek,2003)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0493P)²+6.6443P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6971
_refine_ls_number_parameters     388
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0971
_refine_ls_R_factor_gt           0.0697
_refine_ls_wR_factor_ref         0.1812
_refine_ls_wR_factor_gt          0.1648
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.01250(11) 0.66234(7) 0.28971(6) 0.0365(3) Uani 1 1 d D . .
H1 H 0.129(2) 0.681(5) 0.315(4) 0.044 Uiso 1 1 d D . .
P1 P 0.04181(12) 0.74549(9) 0.18230(8) 0.0219(3) Uani 1 1 d . . .
P2 P 0.02820(12) 0.51096(9) 0.22858(8) 0.0208(2) Uani 1 1 d . . .
Si2 Si -0.35002(14) 0.74125(11) 0.25083(9) 0.0266(3) Uani 1 1 d . . .
Si1 Si 0.19644(13) 0.79363(11) 0.51864(9) 0.0264(3) Uani 1 1 d . . .
C31 C -0.0635(5) 0.7875(4) 0.3720(3) 0.0246(9) Uani 1 1 d . . .
H31 H -0.0456 0.8647 0.3692 0.030 Uiso 1 1 calc R . .
C20 C 0.1341(5) 0.3922(4) 0.3720(3) 0.0220(9) Uani 1 1 d . . .
H20 H 0.0449 0.3734 0.3745 0.026 Uiso 1 1 calc R . .
C22 C -0.0563(5) 0.2759(4) 0.1545(3) 0.0283(10) Uani 1 1 d . . .
H22 H 0.0361 0.2750 0.1716 0.034 Uiso 1 1 calc R . .
C28 C -0.0426(5) 0.6137(4) 0.4117(3) 0.0223(9) Uani 1 1 d . . .
H28 H -0.0094 0.5554 0.4396 0.027 Uiso 1 1 calc R . .
C30 C -0.1854(5) 0.7086(4) 0.3181(3) 0.0281(10) Uani 1 1 d . . .
C16 C 0.2975(5) 0.4839(4) 0.3032(3) 0.0252(9) Uani 1 1 d . . .
H16 H 0.3185 0.5268 0.2591 0.030 Uiso 1 1 calc R . .
C21 C -0.0985(5) 0.3768(4) 0.1755(3) 0.0258(10) Uani 1 1 d . . .
C3 C -0.0886(5) 0.7572(4) 0.0730(3) 0.0219(9) Uani 1 1 d . . .
C15 C 0.1638(5) 0.4562(4) 0.3057(3) 0.0216(9) Uani 1 1 d . . .
C10 C 0.0910(5) 0.9768(4) 0.2507(3) 0.0280(10) Uani 1 1 d . . .
H10 H -0.0004 0.9615 0.2487 0.034 Uiso 1 1 calc R . .
C19 C 0.2376(5) 0.3558(4) 0.4352(3) 0.0265(10) Uani 1 1 d . . .
H19 H 0.2170 0.3135 0.4799 0.032 Uiso 1 1 calc R . .
C9 C 0.1471(5) 0.8905(4) 0.2157(3) 0.0263(10) Uani 1 1 d . . .
C4 C -0.1980(5) 0.6645(4) 0.0349(4) 0.0271(10) Uani 1 1 d . . .
H4 H -0.2038 0.6012 0.0649 0.033 Uiso 1 1 calc R . .
C8 C -0.0824(5) 0.8518(4) 0.0281(3) 0.0270(10) Uani 1 1 d . . .
H8 H -0.0100 0.9141 0.0529 0.032 Uiso 1 1 calc R . .
C14 C 0.2805(5) 0.9176(4) 0.2153(3) 0.0295(10) Uani 1 1 d . . .
H14 H 0.3177 0.8632 0.1890 0.035 Uiso 1 1 calc R . .
C18 C 0.3706(5) 0.3825(4) 0.4316(3) 0.0277(10) Uani 1 1 d . . .
H18 H 0.4390 0.3567 0.4726 0.033 Uiso 1 1 calc R . .
C29 C -0.1699(5) 0.6015(4) 0.3440(3) 0.0272(10) Uani 1 1 d . . .
H29 H -0.2339 0.5336 0.3200 0.033 Uiso 1 1 calc R . .
C13 C 0.3608(5) 1.0260(4) 0.2540(4) 0.0332(11) Uani 1 1 d . . .
H13 H 0.4515 1.0423 0.2546 0.040 Uiso 1 1 calc R . .
C27 C 0.0279(5) 0.7311(4) 0.4311(3) 0.0237(9) Uani 1 1 d . . .
C1 C 0.1496(5) 0.6641(4) 0.1342(3) 0.0252(9) Uani 1 1 d . . .
H1A H 0.1516 0.6830 0.0731 0.030 Uiso 1 1 calc R . .
H1B H 0.2422 0.6823 0.1760 0.030 Uiso 1 1 calc R . .
C2 C 0.0874(5) 0.5383(4) 0.1253(3) 0.0267(10) Uani 1 1 d . . .
H2A H 0.1548 0.4941 0.1209 0.032 Uiso 1 1 calc R . .
H2B H 0.0111 0.5150 0.0684 0.032 Uiso 1 1 calc R . .
C6 C -0.2914(5) 0.7612(5) -0.0916(3) 0.0314(11) Uani 1 1 d . . .
H6 H -0.3590 0.7624 -0.1466 0.038 Uiso 1 1 calc R . .
C37 C -0.3287(5) 0.8610(4) 0.1834(4) 0.0303(10) Uani 1 1 d . . .
H37A H -0.2663 0.9258 0.2246 0.046 Uiso 1 1 calc R . .
H37B H -0.4154 0.8799 0.1579 0.046 Uiso 1 1 calc R . .
H37C H -0.2934 0.8387 0.1331 0.046 Uiso 1 1 calc R . .
C36 C -0.4592(5) 0.6122(4) 0.1674(4) 0.0286(10) Uani 1 1 d . . .
H36A H -0.4185 0.5953 0.1188 0.043 Uiso 1 1 calc R . .
H36B H -0.5481 0.6259 0.1397 0.043 Uiso 1 1 calc R . .
H36C H -0.4670 0.5491 0.2008 0.043 Uiso 1 1 calc R . .
C5 C -0.2974(5) 0.6662(4) -0.0468(4) 0.0302(10) Uani 1 1 d . . .
H5 H -0.3690 0.6035 -0.0722 0.036 Uiso 1 1 calc R . .
C7 C -0.1834(5) 0.8540(5) -0.0534(4) 0.0326(11) Uani 1 1 d . . .
H7 H -0.1790 0.9180 -0.0827 0.039 Uiso 1 1 calc R . .
C23 C -0.1520(6) 0.1778(5) 0.1082(4) 0.0383(12) Uani 1 1 d . . .
H23 H -0.1235 0.1111 0.0954 0.046 Uiso 1 1 calc R . .
C17 C 0.4007(5) 0.4477(4) 0.3664(3) 0.0289(10) Uani 1 1 d . . .
H17 H 0.4902 0.4676 0.3647 0.035 Uiso 1 1 calc R . .
C26 C -0.2356(5) 0.3762(5) 0.1479(4) 0.0368(12) Uani 1 1 d . . .
H26 H -0.2647 0.4422 0.1619 0.044 Uiso 1 1 calc R . .
C24 C -0.2898(6) 0.1786(5) 0.0809(5) 0.0476(15) Uani 1 1 d . . .
H24 H -0.3538 0.1125 0.0504 0.057 Uiso 1 1 calc R . .
C35 C -0.4369(6) 0.7786(5) 0.3408(4) 0.0363(12) Uani 1 1 d . . .
H35A H -0.4490 0.7166 0.3749 0.054 Uiso 1 1 calc R . .
H35B H -0.5242 0.7931 0.3098 0.054 Uiso 1 1 calc R . .
H35C H -0.3818 0.8452 0.3838 0.054 Uiso 1 1 calc R . .
C25 C -0.3317(6) 0.2785(6) 0.0992(5) 0.0499(16) Uani 1 1 d . . .
H25 H -0.4237 0.2803 0.0791 0.060 Uiso 1 1 calc R . .
C34 C 0.2802(7) 0.6759(5) 0.5567(5) 0.0479(15) Uani 1 1 d . . .
H34A H 0.2243 0.6275 0.5846 0.072 Uiso 1 1 calc R . .
H34B H 0.3676 0.7069 0.6020 0.072 Uiso 1 1 calc R . .
H34C H 0.2919 0.6327 0.5032 0.072 Uiso 1 1 calc R . .
C32 C 0.1670(7) 0.8703(6) 0.6246(5) 0.0509(16) Uani 1 1 d . . .
H32A H 0.1236 0.9315 0.6069 0.076 Uiso 1 1 calc R . .
H32B H 0.2529 0.9001 0.6720 0.076 Uiso 1 1 calc R . .
H32C H 0.1096 0.8184 0.6491 0.076 Uiso 1 1 calc R . .
C33 C 0.3077(7) 0.8970(6) 0.4738(5) 0.0544(17) Uani 1 1 d . . .
H33A H 0.3279 0.8589 0.4215 0.082 Uiso 1 1 calc R . .
H33B H 0.3909 0.9296 0.5229 0.082 Uiso 1 1 calc R . .
H33C H 0.2616 0.9560 0.4537 0.082 Uiso 1 1 calc R . .
C12 C 0.3067(6) 1.1095(4) 0.2915(4) 0.0337(11) Uani 1 1 d . . .
H12 H 0.3608 1.1811 0.3185 0.040 Uiso 1 1 calc R . .
C11 C 0.1713(6) 1.0843(4) 0.2881(4) 0.0332(11) Uani 1 1 d . . .
H11 H 0.1332 1.1404 0.3113 0.040 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C28 2.062(4) . ?
Fe1 C29 2.080(5) . ?
Fe1 C31 2.090(4) . ?
Fe1 C27 2.092(5) . ?
Fe1 C30 2.119(5) . ?
Fe1 P2 2.1302(13) . ?
Fe1 P1 2.1333(13) . ?
Fe1 H1 1.39(2) . ?
P1 C9 1.839(5) . ?
P1 C3 1.858(5) . ?
P1 C1 1.859(5) . ?
P2 C15 1.838(4) . ?
P2 C21 1.850(5) . ?
P2 C2 1.853(5) . ?
Si2 C37 1.867(5) . ?
Si2 C36 1.870(5) . ?
Si2 C30 1.872(5) . ?
Si2 C35 1.879(6) . ?
Si1 C33 1.858(7) . ?
Si1 C27 1.858(5) . ?
Si1 C34 1.863(5) . ?
Si1 C32 1.882(6) . ?
C31 C30 1.426(7) . ?
C31 C27 1.435(6) . ?
C31 H31 0.9300 . ?
C20 C15 1.388(6) . ?
C20 C19 1.399(6) . ?
C20 H20 0.9300 . ?
C22 C23 1.386(7) . ?
C22 C21 1.409(7) . ?
C22 H22 0.9300 . ?
C28 C29 1.407(7) . ?
C28 C27 1.441(7) . ?
C28 H28 0.9300 . ?
C30 C29 1.418(7) . ?
C16 C15 1.389(7) . ?
C16 C17 1.395(6) . ?
C16 H16 0.9300 . ?
C21 C26 1.376(7) . ?
C3 C8 1.390(6) . ?
C3 C4 1.396(7) . ?
C10 C11 1.387(7) . ?
C10 C9 1.410(7) . ?
C10 H10 0.9300 . ?
C19 C18 1.386(7) . ?
C19 H19 0.9300 . ?
C9 C14 1.375(7) . ?
C4 C5 1.375(7) . ?
C4 H4 0.9300 . ?
C8 C7 1.384(7) . ?
C8 H8 0.9300 . ?
C14 C13 1.397(7) . ?
C14 H14 0.9300 . ?
C18 C17 1.384(7) . ?
C18 H18 0.9300 . ?
C29 H29 0.9300 . ?
C13 C12 1.386(8) . ?
C13 H13 0.9300 . ?
C1 C2 1.525(7) . ?
C1 H1A 0.9700 . ?
C1 H1B 0.9700 . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C6 C7 1.389(8) . ?
C6 C5 1.392(7) . ?
C6 H6 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C5 H5 0.9300 . ?
C7 H7 0.9300 . ?
C23 C24 1.387(9) . ?
C23 H23 0.9300 . ?
C17 H17 0.9300 . ?
C26 C25 1.394(9) . ?
C26 H26 0.9300 . ?
C24 C25 1.387(9) . ?
C24 H24 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C25 H25 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C12 C11 1.378(8) . ?
C12 H12 0.9300 . ?
C11 H11 0.9300 . ?

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
C28 Fe1 C29 39.71(18) . . ?
C28 Fe1 C31 66.59(17) . . ?
C29 Fe1 C31 66.00(19) . . ?
C28 Fe1 C27 40.59(18) . . ?
C29 Fe1 C27 67.60(19) . . ?
C31 Fe1 C27 40.13(17) . . ?
C28 Fe1 C30 66.94(18) . . ?
C29 Fe1 C30 39.46(18) . . ?
C31 Fe1 C30 39.60(19) . . ?
C27 Fe1 C30 67.90(18) . . ?
C28 Fe1 P2 100.26(13) . . ?
C29 Fe1 P2 102.93(14) . . ?
C31 Fe1 P2 166.71(14) . . ?
C27 Fe1 P2 130.20(13) . . ?
C30 Fe1 P2 134.99(15) . . ?
C28 Fe1 P1 167.91(14) . . ?
C29 Fe1 P1 145.71(14) . . ?
C31 Fe1 P1 104.42(14) . . ?
C27 Fe1 P1 127.34(14) . . ?
C30 Fe1 P1 111.85(14) . . ?
P2 Fe1 P1 88.87(5) . . ?
C28 Fe1 H1 100(3) . . ?
C29 Fe1 H1 139(3) . . ?
C31 Fe1 H1 108(3) . . ?
C27 Fe1 H1 82(3) . . ?
C30 Fe1 H1 147(3) . . ?
P2 Fe1 H1 75(3) . . ?
P1 Fe1 H1 75(3) . . ?
C9 P1 C3 101.8(2) . . ?
C9 P1 C1 103.1(2) . . ?
C3 P1 C1 101.4(2) . . ?
C9 P1 Fe1 118.32(15) . . ?
C3 P1 Fe1 121.68(16) . . ?
C1 P1 Fe1 107.85(15) . . ?
C15 P2 C21 100.0(2) . . ?
C15 P2 C2 105.0(2) . . ?
C21 P2 C2 98.9(2) . . ?
C15 P2 Fe1 115.00(14) . . ?
C21 P2 Fe1 125.73(16) . . ?
C2 P2 Fe1 109.52(15) . . ?
C37 Si2 C36 108.8(2) . . ?
C37 Si2 C30 113.9(2) . . ?
C36 Si2 C30 109.8(2) . . ?
C37 Si2 C35 109.5(2) . . ?
C36 Si2 C35 108.9(3) . . ?
C30 Si2 C35 105.8(2) . . ?
C33 Si1 C27 113.1(3) . . ?
C33 Si1 C34 111.2(3) . . ?
C27 Si1 C34 108.4(2) . . ?
C33 Si1 C32 108.0(4) . . ?
C27 Si1 C32 108.2(3) . . ?
C34 Si1 C32 107.8(3) . . ?
C30 C31 C27 110.6(4) . . ?
C30 C31 Fe1 71.3(3) . . ?
C27 C31 Fe1 70.0(2) . . ?
C30 C31 H31 124.7 . . ?
C27 C31 H31 124.7 . . ?
Fe1 C31 H31 125.6 . . ?
C15 C20 C19 120.4(4) . . ?
C15 C20 H20 119.8 . . ?
C19 C20 H20 119.8 . . ?
C23 C22 C21 120.2(5) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
C29 C28 C27 109.1(4) . . ?
C29 C28 Fe1 70.8(3) . . ?
C27 C28 Fe1 70.8(2) . . ?
C29 C28 H28 125.4 . . ?
C27 C28 H28 125.4 . . ?
Fe1 C28 H28 124.5 . . ?
C29 C30 C31 106.0(4) . . ?
C29 C30 Si2 124.9(4) . . ?
C31 C30 Si2 127.5(3) . . ?
C29 C30 Fe1 68.8(3) . . ?
C31 C30 Fe1 69.1(3) . . ?
Si2 C30 Fe1 137.9(3) . . ?
C15 C16 C17 120.6(4) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C26 C21 C22 118.7(5) . . ?
C26 C21 P2 120.4(4) . . ?
C22 C21 P2 120.6(4) . . ?
C8 C3 C4 119.1(4) . . ?
C8 C3 P1 123.8(4) . . ?
C4 C3 P1 117.1(3) . . ?
C20 C15 C16 119.1(4) . . ?
C20 C15 P2 119.5(3) . . ?
C16 C15 P2 121.3(3) . . ?
C11 C10 C9 120.3(5) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C18 C19 C20 120.2(4) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 H19 119.9 . . ?
C14 C9 C10 118.3(5) . . ?
C14 C9 P1 123.7(4) . . ?
C10 C9 P1 117.9(4) . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 H4 119.8 . . ?
C3 C4 H4 119.8 . . ?
C7 C8 C3 120.4(5) . . ?
C7 C8 H8 119.8 . . ?
C3 C8 H8 119.8 . . ?
C9 C14 C13 120.8(5) . . ?
C9 C14 H14 119.6 . . ?
C13 C14 H14 119.6 . . ?
C17 C18 C19 119.5(4) . . ?
C17 C18 H18 120.3 . . ?
C19 C18 H18 120.3 . . ?
C28 C29 C30 109.4(4) . . ?
C28 C29 Fe1 69.5(3) . . ?
C30 C29 Fe1 71.7(3) . . ?
C28 C29 H29 125.3 . . ?
C30 C29 H29 125.3 . . ?
Fe1 C29 H29 125.1 . . ?
C12 C13 C14 120.7(5) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C31 C27 C28 104.8(4) . . ?
C31 C27 Si1 128.6(4) . . ?
C28 C27 Si1 126.5(3) . . ?
C31 C27 Fe1 69.9(2) . . ?
C28 C27 Fe1 68.6(3) . . ?
Si1 C27 Fe1 127.9(2) . . ?
C2 C1 P1 107.4(3) . . ?
C2 C1 H1A 110.2 . . ?
P1 C1 H1A 110.2 . . ?
C2 C1 H1B 110.2 . . ?
P1 C1 H1B 110.2 . . ?
H1A C1 H1B 108.5 . . ?
C1 C2 P2 110.4(3) . . ?
C1 C2 H2A 109.6 . . ?
P2 C2 H2A 109.6 . . ?
C1 C2 H2B 109.6 . . ?
P2 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C7 C6 C5 119.3(5) . . ?
C7 C6 H6 120.3 . . ?
C5 C6 H6 120.3 . . ?
Si2 C37 H37A 109.5 . . ?
Si2 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
Si2 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C4 C5 C6 120.4(5) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C8 C7 C6 120.3(5) . . ?
C8 C7 H7 119.8 . . ?
C6 C7 H7 119.8 . . ?
C22 C23 C24 120.4(5) . . ?
C22 C23 H23 119.8 . . ?
C24 C23 H23 119.8 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.9 . . ?
C16 C17 H17 119.9 . . ?
C21 C26 C25 121.2(5) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C25 C24 C23 119.7(5) . . ?
C25 C24 H24 120.2 . . ?
C23 C24 H24 120.2 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C24 C25 C26 119.8(5) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si1 C32 H32A 109.5 . . ?
Si1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
Si1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33 H33A 109.5 . . ?
Si1 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
Si1 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C11 C12 C13 118.7(5) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C12 C11 C10 121.1(5) . . ?
C12 C11 H11 119.5 . . ?
C10 C11 H11 119.5 . . ?

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
C28 Fe1 P1 C9 1.5(7) . . . . ?
C29 Fe1 P1 C9 110.6(3) . . . . ?
C31 Fe1 P1 C9 42.2(2) . . . . ?
C27 Fe1 P1 C9 5.0(2) . . . . ?
C30 Fe1 P1 C9 83.3(2) . . . . ?
P2 Fe1 P1 C9 -137.81(18) . . . . ?
C28 Fe1 P1 C3 -125.8(7) . . . . ?
C29 Fe1 P1 C3 -16.7(3) . . . . ?
C31 Fe1 P1 C3 -85.1(2) . . . . ?
C27 Fe1 P1 C3 -122.3(2) . . . . ?
C30 Fe1 P1 C3 -44.1(2) . . . . ?
P2 Fe1 P1 C3 94.86(17) . . . . ?
C28 Fe1 P1 C1 117.9(7) . . . . ?
C29 Fe1 P1 C1 -133.0(3) . . . . ?
C31 Fe1 P1 C1 158.6(2) . . . . ?
C27 Fe1 P1 C1 121.4(2) . . . . ?
C30 Fe1 P1 C1 -160.3(2) . . . . ?
P2 Fe1 P1 C1 -21.41(18) . . . . ?
C28 Fe1 P2 C15 -52.9(2) . . . . ?
C29 Fe1 P2 C15 -93.4(2) . . . . ?
C31 Fe1 P2 C15 -60.9(7) . . . . ?
C27 Fe1 P2 C15 -21.9(3) . . . . ?
C30 Fe1 P2 C15 -120.4(3) . . . . ?
P1 Fe1 P2 C15 119.13(18) . . . . ?
C28 Fe1 P2 C21 72.0(2) . . . . ?
C29 Fe1 P2 C21 31.5(2) . . . . ?
C31 Fe1 P2 C21 64.0(7) . . . . ?
C27 Fe1 P2 C21 103.0(3) . . . . ?
C30 Fe1 P2 C21 4.5(3) . . . . ?
P1 Fe1 P2 C21 -115.95(19) . . . . ?
C28 Fe1 P2 C2 -170.8(2) . . . . ?
C29 Fe1 P2 C2 148.7(2) . . . . ?
C31 Fe1 P2 C2 -178.9(6) . . . . ?
C27 Fe1 P2 C2 -139.9(2) . . . . ?
C30 Fe1 P2 C2 121.6(3) . . . . ?
P1 Fe1 P2 C2 1.19(18) . . . . ?
C28 Fe1 C31 C30 -81.6(3) . . . . ?
C29 Fe1 C31 C30 -38.0(3) . . . . ?
C27 Fe1 C31 C30 -121.2(4) . . . . ?
P2 Fe1 C31 C30 -73.0(7) . . . . ?
P1 Fe1 C31 C30 107.0(3) . . . . ?
C28 Fe1 C31 C27 39.6(3) . . . . ?
C29 Fe1 C31 C27 83.2(3) . . . . ?
C30 Fe1 C31 C27 121.2(4) . . . . ?
P2 Fe1 C31 C27 48.2(8) . . . . ?
P1 Fe1 C31 C27 -131.8(3) . . . . ?
C31 Fe1 C28 C29 80.1(3) . . . . ?
C27 Fe1 C28 C29 119.2(4) . . . . ?
C30 Fe1 C28 C29 36.8(3) . . . . ?
P2 Fe1 C28 C29 -97.9(3) . . . . ?
P1 Fe1 C28 C29 123.6(6) . . . . ?
C29 Fe1 C28 C27 -119.2(4) . . . . ?
C31 Fe1 C28 C27 -39.2(3) . . . . ?
C30 Fe1 C28 C27 -82.4(3) . . . . ?
P2 Fe1 C28 C27 142.8(2) . . . . ?
P1 Fe1 C28 C27 4.3(8) . . . . ?
C27 C31 C30 C29 0.0(5) . . . . ?
Fe1 C31 C30 C29 59.2(3) . . . . ?
C27 C31 C30 Si2 165.8(4) . . . . ?
Fe1 C31 C30 Si2 -135.1(4) . . . . ?
C27 C31 C30 Fe1 -59.2(3) . . . . ?
C37 Si2 C30 C29 -154.4(4) . . . . ?
C36 Si2 C30 C29 -32.2(5) . . . . ?
C35 Si2 C30 C29 85.2(5) . . . . ?
C37 Si2 C30 C31 42.3(5) . . . . ?
C36 Si2 C30 C31 164.6(4) . . . . ?
C35 Si2 C30 C31 -78.1(5) . . . . ?
C37 Si2 C30 Fe1 -57.9(5) . . . . ?
C36 Si2 C30 Fe1 64.4(4) . . . . ?
C35 Si2 C30 Fe1 -178.3(4) . . . . ?
C28 Fe1 C30 C29 -37.0(3) . . . . ?
C31 Fe1 C30 C29 -117.7(4) . . . . ?
C27 Fe1 C30 C29 -81.2(3) . . . . ?
P2 Fe1 C30 C29 44.2(3) . . . . ?
P1 Fe1 C30 C29 156.0(2) . . . . ?
C28 Fe1 C30 C31 80.6(3) . . . . ?
C29 Fe1 C30 C31 117.7(4) . . . . ?
C27 Fe1 C30 C31 36.5(3) . . . . ?
P2 Fe1 C30 C31 161.9(2) . . . . ?
P1 Fe1 C30 C31 -86.3(3) . . . . ?
C28 Fe1 C30 Si2 -156.1(5) . . . . ?
C29 Fe1 C30 Si2 -119.0(5) . . . . ?
C31 Fe1 C30 Si2 123.3(5) . . . . ?
C27 Fe1 C30 Si2 159.8(5) . . . . ?
P2 Fe1 C30 Si2 -74.8(4) . . . . ?
P1 Fe1 C30 Si2 37.0(4) . . . . ?
C23 C22 C21 C26 -1.1(8) . . . . ?
C23 C22 C21 P2 -175.0(4) . . . . ?
C15 P2 C21 C26 150.0(4) . . . . ?
C2 P2 C21 C26 -102.9(4) . . . . ?
Fe1 P2 C21 C26 19.1(5) . . . . ?
C15 P2 C21 C22 -36.1(4) . . . . ?
C2 P2 C21 C22 71.0(4) . . . . ?
Fe1 P2 C21 C22 -167.1(3) . . . . ?
C9 P1 C3 C8 8.6(4) . . . . ?
C1 P1 C3 C8 -97.6(4) . . . . ?
Fe1 P1 C3 C8 143.0(3) . . . . ?
C9 P1 C3 C4 -171.5(4) . . . . ?
C1 P1 C3 C4 82.3(4) . . . . ?
Fe1 P1 C3 C4 -37.1(4) . . . . ?
C19 C20 C15 C16 -0.2(6) . . . . ?
C19 C20 C15 P2 -176.0(3) . . . . ?
C17 C16 C15 C20 0.1(7) . . . . ?
C17 C16 C15 P2 175.8(4) . . . . ?
C21 P2 C15 C20 -56.1(4) . . . . ?
C2 P2 C15 C20 -158.2(4) . . . . ?
Fe1 P2 C15 C20 81.3(4) . . . . ?
C21 P2 C15 C16 128.2(4) . . . . ?
C2 P2 C15 C16 26.1(4) . . . . ?
Fe1 P2 C15 C16 -94.3(4) . . . . ?
C15 C20 C19 C18 -0.6(7) . . . . ?
C11 C10 C9 C14 -3.3(7) . . . . ?
C11 C10 C9 P1 171.7(4) . . . . ?
C3 P1 C9 C14 -113.5(4) . . . . ?
C1 P1 C9 C14 -8.7(4) . . . . ?
Fe1 P1 C9 C14 110.2(4) . . . . ?
C3 P1 C9 C10 71.7(4) . . . . ?
C1 P1 C9 C10 176.6(4) . . . . ?
Fe1 P1 C9 C10 -64.5(4) . . . . ?
C8 C3 C4 C5 0.9(7) . . . . ?
P1 C3 C4 C5 -179.0(4) . . . . ?
C4 C3 C8 C7 -0.1(7) . . . . ?
P1 C3 C8 C7 179.8(4) . . . . ?
C10 C9 C14 C13 4.0(7) . . . . ?
P1 C9 C14 C13 -170.8(4) . . . . ?
C20 C19 C18 C17 1.6(7) . . . . ?
C27 C28 C29 C30 -0.1(5) . . . . ?
Fe1 C28 C29 C30 -60.9(4) . . . . ?
C27 C28 C29 Fe1 60.7(3) . . . . ?
C31 C30 C29 C28 0.1(6) . . . . ?
Si2 C30 C29 C28 -166.2(4) . . . . ?
Fe1 C30 C29 C28 59.5(3) . . . . ?
C31 C30 C29 Fe1 -59.4(3) . . . . ?
Si2 C30 C29 Fe1 134.4(4) . . . . ?
C31 Fe1 C29 C28 -81.7(3) . . . . ?
C27 Fe1 C29 C28 -37.9(3) . . . . ?
C30 Fe1 C29 C28 -119.9(4) . . . . ?
P2 Fe1 C29 C28 90.6(3) . . . . ?
P1 Fe1 C29 C28 -161.9(2) . . . . ?
C28 Fe1 C29 C30 119.9(4) . . . . ?
C31 Fe1 C29 C30 38.2(3) . . . . ?
C27 Fe1 C29 C30 82.0(3) . . . . ?
P2 Fe1 C29 C30 -149.6(2) . . . . ?
P1 Fe1 C29 C30 -42.1(4) . . . . ?
C9 C14 C13 C12 -1.7(7) . . . . ?
C30 C31 C27 C28 -0.1(5) . . . . ?
Fe1 C31 C27 C28 -60.0(3) . . . . ?
C30 C31 C27 Si1 -177.1(4) . . . . ?
Fe1 C31 C27 Si1 122.9(4) . . . . ?
C30 C31 C27 Fe1 59.9(3) . . . . ?
C29 C28 C27 C31 0.1(5) . . . . ?
Fe1 C28 C27 C31 60.9(3) . . . . ?
C29 C28 C27 Si1 177.2(3) . . . . ?
Fe1 C28 C27 Si1 -122.0(4) . . . . ?
C29 C28 C27 Fe1 -60.7(3) . . . . ?
C33 Si1 C27 C31 -45.8(5) . . . . ?
C34 Si1 C27 C31 -169.6(4) . . . . ?
C32 Si1 C27 C31 73.8(5) . . . . ?
C33 Si1 C27 C28 137.7(4) . . . . ?
C34 Si1 C27 C28 14.0(5) . . . . ?
C32 Si1 C27 C28 -102.7(5) . . . . ?
C33 Si1 C27 Fe1 47.7(4) . . . . ?
C34 Si1 C27 Fe1 -76.0(4) . . . . ?
C32 Si1 C27 Fe1 167.3(3) . . . . ?
C28 Fe1 C27 C31 -115.9(4) . . . . ?
C29 Fe1 C27 C31 -78.8(3) . . . . ?
C30 Fe1 C27 C31 -36.0(3) . . . . ?
P2 Fe1 C27 C31 -167.0(2) . . . . ?
P1 Fe1 C27 C31 65.2(3) . . . . ?
C29 Fe1 C27 C28 37.1(3) . . . . ?
C31 Fe1 C27 C28 115.9(4) . . . . ?
C30 Fe1 C27 C28 79.9(3) . . . . ?
P2 Fe1 C27 C28 -51.1(3) . . . . ?
P1 Fe1 C27 C28 -178.9(2) . . . . ?
C28 Fe1 C27 Si1 120.3(4) . . . . ?
C29 Fe1 C27 Si1 157.4(3) . . . . ?
C31 Fe1 C27 Si1 -123.8(4) . . . . ?
C30 Fe1 C27 Si1 -159.8(4) . . . . ?
P2 Fe1 C27 Si1 69.2(3) . . . . ?
P1 Fe1 C27 Si1 -58.6(3) . . . . ?
C9 P1 C1 C2 167.1(3) . . . . ?
C3 P1 C1 C2 -87.7(3) . . . . ?
Fe1 P1 C1 C2 41.1(3) . . . . ?
P1 C1 C2 P2 -40.3(4) . . . . ?
C15 P2 C2 C1 -99.6(3) . . . . ?
C21 P2 C2 C1 157.4(3) . . . . ?
Fe1 P2 C2 C1 24.4(4) . . . . ?
C3 C4 C5 C6 -1.1(7) . . . . ?
C7 C6 C5 C4 0.5(8) . . . . ?
C3 C8 C7 C6 -0.6(8) . . . . ?
C5 C6 C7 C8 0.4(8) . . . . ?
C21 C22 C23 C24 1.1(8) . . . . ?
C19 C18 C17 C16 -1.7(7) . . . . ?
C15 C16 C17 C18 0.9(7) . . . . ?
C22 C21 C26 C25 -0.6(8) . . . . ?
P2 C21 C26 C25 173.4(5) . . . . ?
C22 C23 C24 C25 0.7(10) . . . . ?
C23 C24 C25 C26 -2.3(10) . . . . ?
C21 C26 C25 C24 2.3(10) . . . . ?
C14 C13 C12 C11 -1.4(7) . . . . ?
C13 C12 C11 C10 2.0(7) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.965
_diffrn_reflns_theta_full        67.50
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         2.182
_refine_diff_density_min         -2.021
_refine_diff_density_rms         0.100
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_5H
_database_code_depnum_ccdc_archive 'CCDC 1049737'
_audit_update_record             
;
2015-05-11 deposited with the CCDC.
2015-07-07 downloaded from the CCDC.
;

_audit_creation_method           'enCIFer editing of SHELXL97 CIF output'
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C39 H46 Fe P2'
_chemical_formula_sum            'C39 H46 Fe P2'
_chemical_formula_weight         632.55

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P c '
_symmetry_space_group_name_Hall  'P -2yc'

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

_cell_length_a                   10.505(3)
_cell_length_b                   15.496(5)
_cell_length_c                   10.990(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 110.602(6)
_cell_angle_gamma                90.00
_cell_volume                     1674.6(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    90(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      27.47

_exptl_crystal_description       PLATE
_exptl_crystal_colour            ORANGE
_exptl_crystal_size_min          0.09
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_max          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             672
_exptl_absorpt_coefficient_mu    0.572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.632
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_process_details   'SADABS 2007/2'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      90(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART1000 CCD area detector'
_diffrn_measurement_method       w
_diffrn_detector_area_resol_mean 8.192
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        0
_diffrn_reflns_number            9810
_diffrn_reflns_av_R_equivalents  0.0692
_diffrn_reflns_av_sigmaI/netI    0.1301
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         27.59
_reflns_number_total             5573
_reflns_number_gt                3948
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'Bruker SMART version 5.625 (Bruker, 2001)'
_computing_cell_refinement       'Bruker SAINT version 6.36A (Bruker, 2000)'
_computing_data_reduction        'Bruker SAINT; SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  
'enCIFer(Allen et al., 2004); PLATON (Spek, 2009)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+8.3010P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_number_reflns         5573
_refine_ls_number_parameters     389
_refine_ls_number_restraints     388
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.1855
_refine_ls_wR_factor_gt          0.1694
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_restrained_S_all      1.107
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.80183(14) 0.21375(8) 0.45173(12) 0.0293(4) Uani 1 1 d U . .
H1 H 0.649(13) 0.219(7) 0.373(7) 0.08(4) Uiso 1 1 d D . .
C1 C 0.7782(9) 0.4225(5) 0.4003(7) 0.0179(13) Uani 1 1 d U . .
H1A H 0.6849 0.4316 0.3376 0.021 Uiso 1 1 calc R . .
H1B H 0.8121 0.4780 0.4446 0.021 Uiso 1 1 calc R . .
C2 C 0.8709(8) 0.3913(5) 0.3292(7) 0.0148(12) Uani 1 1 d U . .
H2A H 0.9675 0.3968 0.3858 0.018 Uiso 1 1 calc R . .
H2B H 0.8557 0.4257 0.2495 0.018 Uiso 1 1 calc R . .
P1 P 0.7769(2) 0.33951(13) 0.5211(2) 0.0142(4) Uani 1 1 d DU . .
C3 C 0.6173(8) 0.3668(5) 0.5478(8) 0.0172(13) Uani 1 1 d U . .
C4 C 0.5948(8) 0.4479(5) 0.5884(8) 0.0175(14) Uani 1 1 d U . .
H4 H 0.6650 0.4898 0.6074 0.021 Uiso 1 1 calc R . .
C5 C 0.4705(9) 0.4702(6) 0.6024(8) 0.0221(16) Uani 1 1 d U . .
H5 H 0.4559 0.5265 0.6291 0.027 Uiso 1 1 calc R . .
C6 C 0.3710(8) 0.4079(6) 0.5763(8) 0.0240(16) Uani 1 1 d U . .
H6 H 0.2870 0.4209 0.5868 0.029 Uiso 1 1 calc R . .
C7 C 0.3918(9) 0.3274(6) 0.5353(9) 0.0273(18) Uani 1 1 d U . .
H7 H 0.3217 0.2854 0.5167 0.033 Uiso 1 1 calc R . .
C8 C 0.5115(8) 0.3068(6) 0.5210(8) 0.0230(16) Uani 1 1 d U . .
H8 H 0.5236 0.2506 0.4922 0.028 Uiso 1 1 calc R . .
C9 C 0.9037(8) 0.3798(5) 0.6749(8) 0.0167(14) Uani 1 1 d U . .
C10 C 1.0127(8) 0.4328(5) 0.6755(8) 0.0178(14) Uani 1 1 d U . .
H10 H 1.0162 0.4547 0.5961 0.021 Uiso 1 1 calc R . .
C11 C 1.1164(8) 0.4532(5) 0.7933(8) 0.0203(16) Uani 1 1 d U . .
H11 H 1.1903 0.4888 0.7939 0.024 Uiso 1 1 calc R . .
C12 C 1.1099(9) 0.4212(5) 0.9077(8) 0.0213(17) Uani 1 1 d U . .
H12 H 1.1803 0.4353 0.9871 0.026 Uiso 1 1 calc R . .
C13 C 1.0037(8) 0.3690(6) 0.9110(8) 0.0217(16) Uani 1 1 d U . .
H13 H 1.0012 0.3471 0.9908 0.026 Uiso 1 1 calc R . .
C14 C 0.9015(8) 0.3500(5) 0.7940(7) 0.0156(14) Uani 1 1 d U . .
H14 H 0.8272 0.3154 0.7949 0.019 Uiso 1 1 calc R . .
P2 P 0.8274(2) 0.27716(14) 0.28758(19) 0.0144(4) Uani 1 1 d DU . .
C15 C 0.9550(8) 0.2421(5) 0.2198(8) 0.0175(13) Uani 1 1 d U . .
C16 C 1.0870(8) 0.2765(6) 0.2596(8) 0.0201(14) Uani 1 1 d U . .
H16 H 1.1116 0.3220 0.3214 0.024 Uiso 1 1 calc R . .
C17 C 1.1817(10) 0.2446(6) 0.2097(9) 0.0260(16) Uani 1 1 d U . .
H17 H 1.2703 0.2689 0.2371 0.031 Uiso 1 1 calc R . .
C18 C 1.1485(9) 0.1778(6) 0.1206(8) 0.0221(16) Uani 1 1 d U . .
H18 H 1.2144 0.1560 0.0876 0.027 Uiso 1 1 calc R . .
C19 C 1.0203(9) 0.1432(6) 0.0798(9) 0.0254(17) Uani 1 1 d U . .
H19 H 0.9972 0.0980 0.0173 0.030 Uiso 1 1 calc R . .
C20 C 0.9239(9) 0.1737(6) 0.1294(8) 0.0232(16) Uani 1 1 d U . .
H20 H 0.8361 0.1482 0.1020 0.028 Uiso 1 1 calc R . .
C21 C 0.6797(8) 0.2954(5) 0.1341(7) 0.0178(14) Uani 1 1 d U . .
C22 C 0.6968(9) 0.3277(6) 0.0232(8) 0.0195(15) Uani 1 1 d U . .
H22 H 0.7865 0.3372 0.0243 0.023 Uiso 1 1 calc R . .
C23 C 0.5890(9) 0.3467(6) -0.0887(8) 0.0249(17) Uani 1 1 d U . .
H23 H 0.6049 0.3701 -0.1620 0.030 Uiso 1 1 calc R . .
C24 C 0.4569(9) 0.3314(6) -0.0935(8) 0.0268(18) Uani 1 1 d U . .
H24 H 0.3823 0.3428 -0.1711 0.032 Uiso 1 1 calc R . .
C25 C 0.4348(9) 0.3004(6) 0.0126(8) 0.0249(17) Uani 1 1 d U . .
H25 H 0.3443 0.2917 0.0098 0.030 Uiso 1 1 calc R . .
C26 C 0.5453(8) 0.2808(5) 0.1275(8) 0.0189(15) Uani 1 1 d U . .
H26 H 0.5285 0.2576 0.2005 0.023 Uiso 1 1 calc R . .
C27 C 0.9550(9) 0.1265(5) 0.5634(8) 0.0186(10) Uani 1 1 d U . .
C28 C 0.8751(9) 0.0910(5) 0.4419(8) 0.0189(10) Uani 1 1 d U . .
H28 H 0.9099 0.0740 0.3766 0.023 Uiso 1 1 calc R . .
C29 C 0.7387(9) 0.0840(5) 0.4300(8) 0.0170(11) Uani 1 1 d U . .
C30 C 0.7280(9) 0.1223(5) 0.5461(7) 0.0174(10) Uani 1 1 d U . .
H30 H 0.6470 0.1303 0.5646 0.021 Uiso 1 1 calc R . .
C31 C 0.8629(9) 0.1460(5) 0.6280(8) 0.0176(11) Uani 1 1 d U . .
H31 H 0.8868 0.1707 0.7121 0.021 Uiso 1 1 calc R . .
C32 C 1.1109(10) 0.1313(6) 0.6260(11) 0.0365(17) Uani 1 1 d U . .
C33 C 1.1545(10) 0.0717(7) 0.7454(11) 0.043(2) Uani 1 1 d U . .
H33A H 1.1125 0.0913 0.8072 0.065 Uiso 1 1 calc R . .
H33B H 1.2537 0.0732 0.7871 0.065 Uiso 1 1 calc R . .
H33C H 1.1252 0.0125 0.7180 0.065 Uiso 1 1 calc R . .
C34 C 1.1556(10) 0.2248(7) 0.6690(13) 0.050(3) Uani 1 1 d U . .
H34A H 1.1265 0.2628 0.5929 0.075 Uiso 1 1 calc R . .
H34B H 1.2548 0.2270 0.7101 0.075 Uiso 1 1 calc R . .
H34C H 1.1138 0.2438 0.7313 0.075 Uiso 1 1 calc R . .
C35 C 1.1794(10) 0.1017(6) 0.5328(11) 0.039(2) Uani 1 1 d U . .
H35A H 1.1613 0.0402 0.5140 0.058 Uiso 1 1 calc R . .
H35B H 1.2778 0.1110 0.5724 0.058 Uiso 1 1 calc R . .
H35C H 1.1436 0.1348 0.4519 0.058 Uiso 1 1 calc R . .
C36 C 0.6228(9) 0.0388(6) 0.3250(8) 0.0227(15) Uani 1 1 d U . .
C37 C 0.6307(10) 0.0528(6) 0.1899(8) 0.0263(18) Uani 1 1 d U . .
H37A H 0.5534 0.0243 0.1245 0.039 Uiso 1 1 calc R . .
H37B H 0.7158 0.0284 0.1875 0.039 Uiso 1 1 calc R . .
H37C H 0.6279 0.1148 0.1713 0.039 Uiso 1 1 calc R . .
C38 C 0.4830(9) 0.0700(6) 0.3231(9) 0.0289(18) Uani 1 1 d U . .
H38A H 0.4766 0.1327 0.3109 0.043 Uiso 1 1 calc R . .
H38B H 0.4724 0.0552 0.4057 0.043 Uiso 1 1 calc R . .
H38C H 0.4112 0.0419 0.2515 0.043 Uiso 1 1 calc R . .
C39 C 0.6354(10) -0.0590(6) 0.3525(8) 0.0272(18) Uani 1 1 d U . .
H39A H 0.6356 -0.0699 0.4404 0.041 Uiso 1 1 calc R . .
H39B H 0.7204 -0.0803 0.3455 0.041 Uiso 1 1 calc R . .
H39C H 0.5582 -0.0889 0.2891 0.041 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C30 2.062(8) . ?
Fe1 C28 2.069(8) . ?
Fe1 C31 2.096(8) . ?
Fe1 C29 2.105(8) . ?
Fe1 C27 2.129(9) . ?
Fe1 P1 2.142(2) . ?
Fe1 P2 2.152(2) . ?
Fe1 H1 1.54(13) . ?
C1 C2 1.526(11) . ?
C1 P1 1.852(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 P2 1.843(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
P1 C3 1.849(9) . ?
P1 C9 1.854(8) . ?
C3 C4 1.381(11) . ?
C3 C8 1.399(11) . ?
C4 C5 1.411(11) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.370(12) . ?
C6 H6 0.9500 . ?
C7 C8 1.359(12) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C14 1.396(11) . ?
C9 C10 1.407(11) . ?
C10 C11 1.403(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(12) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.386(11) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
P2 C15 1.830(9) . ?
P2 C21 1.868(8) . ?
C15 C16 1.404(11) . ?
C15 C20 1.411(11) . ?
C16 C17 1.384(12) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(12) . ?
C17 H17 0.9500 . ?
C18 C19 1.370(12) . ?
C18 H18 0.9500 . ?
C19 C20 1.391(12) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C22 1.386(11) . ?
C21 C26 1.407(11) . ?
C22 C23 1.378(11) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.354(13) . ?
C24 H24 0.9500 . ?
C25 C26 1.415(11) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C28 1.414(11) . ?
C27 C31 1.419(11) . ?
C27 C32 1.539(13) . ?
C28 C29 1.396(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.448(11) . ?
C29 C36 1.522(12) . ?
C30 C31 1.433(12) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 C35 1.516(14) . ?
C32 C33 1.537(15) . ?
C32 C34 1.544(13) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.532(12) . ?
C36 C38 1.538(13) . ?
C36 C39 1.541(12) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

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
C30 Fe1 C28 66.9(3) . . ?
C30 Fe1 C31 40.3(3) . . ?
C28 Fe1 C31 65.7(3) . . ?
C30 Fe1 C29 40.6(3) . . ?
C28 Fe1 C29 39.1(3) . . ?
C31 Fe1 C29 66.9(3) . . ?
C30 Fe1 C27 67.4(3) . . ?
C28 Fe1 C27 39.3(3) . . ?
C31 Fe1 C27 39.2(3) . . ?
C29 Fe1 C27 66.6(3) . . ?
C30 Fe1 P1 109.3(2) . . ?
C28 Fe1 P1 161.7(2) . . ?
C31 Fe1 P1 99.4(2) . . ?
C29 Fe1 P1 146.8(3) . . ?
C27 Fe1 P1 122.3(2) . . ?
C30 Fe1 P2 156.3(2) . . ?
C28 Fe1 P2 102.6(2) . . ?
C31 Fe1 P2 156.3(3) . . ?
C29 Fe1 P2 117.9(2) . . ?
C27 Fe1 P2 118.8(2) . . ?
P1 Fe1 P2 87.13(9) . . ?
C30 Fe1 H1 79(4) . . ?
C28 Fe1 H1 110(4) . . ?
C31 Fe1 H1 118(4) . . ?
C29 Fe1 H1 76(4) . . ?
C27 Fe1 H1 142(5) . . ?
P1 Fe1 H1 86(3) . . ?
P2 Fe1 H1 85(3) . . ?
C2 C1 P1 108.3(5) . . ?
C2 C1 H1A 110.0 . . ?
P1 C1 H1A 110.0 . . ?
C2 C1 H1B 110.0 . . ?
P1 C1 H1B 110.0 . . ?
H1A C1 H1B 108.4 . . ?
C1 C2 P2 106.5(5) . . ?
C1 C2 H2A 110.4 . . ?
P2 C2 H2A 110.4 . . ?
C1 C2 H2B 110.4 . . ?
P2 C2 H2B 110.4 . . ?
H2A C2 H2B 108.6 . . ?
C3 P1 C1 101.0(4) . . ?
C3 P1 C9 100.3(4) . . ?
C1 P1 C9 103.6(4) . . ?
C3 P1 Fe1 119.7(3) . . ?
C1 P1 Fe1 110.1(3) . . ?
C9 P1 Fe1 119.5(3) . . ?
C4 C3 C8 117.3(8) . . ?
C4 C3 P1 121.8(6) . . ?
C8 C3 P1 120.8(6) . . ?
C3 C4 C5 122.0(8) . . ?
C3 C4 H4 119.0 . . ?
C5 C4 H4 119.0 . . ?
C6 C5 C4 118.0(8) . . ?
C6 C5 H5 121.0 . . ?
C4 C5 H5 121.0 . . ?
C7 C6 C5 120.7(8) . . ?
C7 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C8 C7 C6 120.9(8) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C3 121.3(8) . . ?
C7 C8 H8 119.4 . . ?
C3 C8 H8 119.4 . . ?
C14 C9 C10 118.0(7) . . ?
C14 C9 P1 120.0(6) . . ?
C10 C9 P1 121.6(6) . . ?
C11 C10 C9 120.2(8) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 119.3(8) . . ?
C12 C11 H11 120.4 . . ?
C10 C11 H11 120.4 . . ?
C11 C12 C13 122.2(8) . . ?
C11 C12 H12 118.9 . . ?
C13 C12 H12 118.9 . . ?
C14 C13 C12 117.9(8) . . ?
C14 C13 H13 121.1 . . ?
C12 C13 H13 121.1 . . ?
C13 C14 C9 122.5(8) . . ?
C13 C14 H14 118.8 . . ?
C9 C14 H14 118.8 . . ?
C15 P2 C2 103.4(4) . . ?
C15 P2 C21 99.9(4) . . ?
C2 P2 C21 97.7(4) . . ?
C15 P2 Fe1 122.1(3) . . ?
C2 P2 Fe1 108.8(3) . . ?
C21 P2 Fe1 121.1(3) . . ?
C16 C15 C20 117.6(8) . . ?
C16 C15 P2 123.1(6) . . ?
C20 C15 P2 119.2(6) . . ?
C17 C16 C15 120.7(8) . . ?
C17 C16 H16 119.7 . . ?
C15 C16 H16 119.7 . . ?
C18 C17 C16 120.7(9) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 H17 119.7 . . ?
C19 C18 C17 119.9(9) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C20 120.4(9) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.7(8) . . ?
C19 C20 H20 119.6 . . ?
C15 C20 H20 119.6 . . ?
C22 C21 C26 116.8(7) . . ?
C22 C21 P2 121.7(6) . . ?
C26 C21 P2 121.5(6) . . ?
C23 C22 C21 122.8(8) . . ?
C23 C22 H22 118.6 . . ?
C21 C22 H22 118.6 . . ?
C22 C23 C24 119.5(8) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 119.9(8) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.6(9) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C21 C26 C25 120.3(8) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C28 C27 C31 105.8(7) . . ?
C28 C27 C32 128.7(8) . . ?
C31 C27 C32 124.8(8) . . ?
C28 C27 Fe1 68.1(5) . . ?
C31 C27 Fe1 69.1(5) . . ?
C32 C27 Fe1 134.1(6) . . ?
C29 C28 C27 111.5(8) . . ?
C29 C28 Fe1 71.8(5) . . ?
C27 C28 Fe1 72.6(5) . . ?
C29 C28 H28 124.2 . . ?
C27 C28 H28 124.2 . . ?
Fe1 C28 H28 122.9 . . ?
C28 C29 C30 106.3(7) . . ?
C28 C29 C36 128.9(8) . . ?
C30 C29 C36 124.6(8) . . ?
C28 C29 Fe1 69.1(5) . . ?
C30 C29 Fe1 68.1(5) . . ?
C36 C29 Fe1 131.4(6) . . ?
C31 C30 C29 107.0(7) . . ?
C31 C30 Fe1 71.1(5) . . ?
C29 C30 Fe1 71.3(5) . . ?
C31 C30 H30 126.5 . . ?
C29 C30 H30 126.5 . . ?
Fe1 C30 H30 122.8 . . ?
C27 C31 C30 109.2(7) . . ?
C27 C31 Fe1 71.6(5) . . ?
C30 C31 Fe1 68.6(4) . . ?
C27 C31 H31 125.4 . . ?
C30 C31 H31 125.4 . . ?
Fe1 C31 H31 126.0 . . ?
C35 C32 C33 108.9(8) . . ?
C35 C32 C27 111.5(8) . . ?
C33 C32 C27 107.7(8) . . ?
C35 C32 C34 109.0(9) . . ?
C33 C32 C34 109.6(9) . . ?
C27 C32 C34 110.1(8) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C29 C36 C37 111.6(8) . . ?
C29 C36 C38 111.8(7) . . ?
C37 C36 C38 108.6(7) . . ?
C29 C36 C39 108.2(7) . . ?
C37 C36 C39 107.4(7) . . ?
C38 C36 C39 109.1(8) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

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 C1 C2 P2 45.2(6) . . . . ?
C2 C1 P1 C3 -159.2(5) . . . . ?
C2 C1 P1 C9 97.2(6) . . . . ?
C2 C1 P1 Fe1 -31.7(6) . . . . ?
C30 Fe1 P1 C3 -42.0(4) . . . . ?
C28 Fe1 P1 C3 -116.6(9) . . . . ?
C31 Fe1 P1 C3 -82.4(4) . . . . ?
C29 Fe1 P1 C3 -20.7(6) . . . . ?
C27 Fe1 P1 C3 -116.9(4) . . . . ?
P2 Fe1 P1 C3 120.5(3) . . . . ?
C30 Fe1 P1 C1 -158.3(4) . . . . ?
C28 Fe1 P1 C1 127.1(9) . . . . ?
C31 Fe1 P1 C1 161.3(4) . . . . ?
C29 Fe1 P1 C1 -137.0(5) . . . . ?
C27 Fe1 P1 C1 126.8(4) . . . . ?
P2 Fe1 P1 C1 4.3(3) . . . . ?
C30 Fe1 P1 C9 82.1(4) . . . . ?
C28 Fe1 P1 C9 7.4(9) . . . . ?
C31 Fe1 P1 C9 41.6(4) . . . . ?
C29 Fe1 P1 C9 103.4(5) . . . . ?
C27 Fe1 P1 C9 7.2(4) . . . . ?
P2 Fe1 P1 C9 -115.4(3) . . . . ?
C1 P1 C3 C4 -56.9(7) . . . . ?
C9 P1 C3 C4 49.3(7) . . . . ?
Fe1 P1 C3 C4 -177.9(6) . . . . ?
C1 P1 C3 C8 119.8(7) . . . . ?
C9 P1 C3 C8 -134.0(7) . . . . ?
Fe1 P1 C3 C8 -1.2(8) . . . . ?
C8 C3 C4 C5 -0.1(12) . . . . ?
P1 C3 C4 C5 176.7(6) . . . . ?
C3 C4 C5 C6 1.0(13) . . . . ?
C4 C5 C6 C7 -1.3(13) . . . . ?
C5 C6 C7 C8 0.8(14) . . . . ?
C6 C7 C8 C3 0.2(14) . . . . ?
C4 C3 C8 C7 -0.5(13) . . . . ?
P1 C3 C8 C7 -177.3(7) . . . . ?
C3 P1 C9 C14 55.9(7) . . . . ?
C1 P1 C9 C14 160.0(7) . . . . ?
Fe1 P1 C9 C14 -77.1(7) . . . . ?
C3 P1 C9 C10 -131.3(7) . . . . ?
C1 P1 C9 C10 -27.3(8) . . . . ?
Fe1 P1 C9 C10 95.7(7) . . . . ?
C14 C9 C10 C11 1.0(12) . . . . ?
P1 C9 C10 C11 -171.9(6) . . . . ?
C9 C10 C11 C12 -0.2(12) . . . . ?
C10 C11 C12 C13 0.0(13) . . . . ?
C11 C12 C13 C14 -0.6(13) . . . . ?
C12 C13 C14 C9 1.4(13) . . . . ?
C10 C9 C14 C13 -1.6(12) . . . . ?
P1 C9 C14 C13 171.4(6) . . . . ?
C1 C2 P2 C15 -173.9(5) . . . . ?
C1 C2 P2 C21 83.9(6) . . . . ?
C1 C2 P2 Fe1 -42.7(5) . . . . ?
C30 Fe1 P2 C15 -85.6(7) . . . . ?
C28 Fe1 P2 C15 -25.1(4) . . . . ?
C31 Fe1 P2 C15 32.2(7) . . . . ?
C29 Fe1 P2 C15 -63.7(4) . . . . ?
C27 Fe1 P2 C15 13.5(4) . . . . ?
P1 Fe1 P2 C15 139.2(3) . . . . ?
C30 Fe1 P2 C2 154.1(6) . . . . ?
C28 Fe1 P2 C2 -145.4(4) . . . . ?
C31 Fe1 P2 C2 -88.1(6) . . . . ?
C29 Fe1 P2 C2 176.1(4) . . . . ?
C27 Fe1 P2 C2 -106.8(4) . . . . ?
P1 Fe1 P2 C2 18.9(3) . . . . ?
C30 Fe1 P2 C21 42.3(7) . . . . ?
C28 Fe1 P2 C21 102.8(4) . . . . ?
C31 Fe1 P2 C21 160.2(6) . . . . ?
C29 Fe1 P2 C21 64.3(4) . . . . ?
C27 Fe1 P2 C21 141.4(4) . . . . ?
P1 Fe1 P2 C21 -92.9(3) . . . . ?
C2 P2 C15 C16 31.0(8) . . . . ?
C21 P2 C15 C16 131.4(7) . . . . ?
Fe1 P2 C15 C16 -91.8(7) . . . . ?
C2 P2 C15 C20 -153.3(7) . . . . ?
C21 P2 C15 C20 -52.9(7) . . . . ?
Fe1 P2 C15 C20 83.9(7) . . . . ?
C20 C15 C16 C17 1.0(12) . . . . ?
P2 C15 C16 C17 176.8(6) . . . . ?
C15 C16 C17 C18 -0.6(13) . . . . ?
C16 C17 C18 C19 0.7(13) . . . . ?
C17 C18 C19 C20 -1.2(13) . . . . ?
C18 C19 C20 C15 1.6(13) . . . . ?
C16 C15 C20 C19 -1.5(12) . . . . ?
P2 C15 C20 C19 -177.4(7) . . . . ?
C15 P2 C21 C22 -35.7(8) . . . . ?
C2 P2 C21 C22 69.5(8) . . . . ?
Fe1 P2 C21 C22 -173.0(6) . . . . ?
C15 P2 C21 C26 147.3(7) . . . . ?
C2 P2 C21 C26 -107.5(7) . . . . ?
Fe1 P2 C21 C26 10.0(8) . . . . ?
C26 C21 C22 C23 1.2(13) . . . . ?
P2 C21 C22 C23 -175.9(7) . . . . ?
C21 C22 C23 C24 -1.5(14) . . . . ?
C22 C23 C24 C25 1.8(14) . . . . ?
C23 C24 C25 C26 -1.9(14) . . . . ?
C22 C21 C26 C25 -1.2(12) . . . . ?
P2 C21 C26 C25 175.9(7) . . . . ?
C24 C25 C26 C21 1.6(13) . . . . ?
C30 Fe1 C27 C28 80.6(5) . . . . ?
C31 Fe1 C27 C28 117.9(7) . . . . ?
C29 Fe1 C27 C28 36.3(5) . . . . ?
P1 Fe1 C27 C28 179.9(4) . . . . ?
P2 Fe1 C27 C28 -73.9(5) . . . . ?
C30 Fe1 C27 C31 -37.3(5) . . . . ?
C28 Fe1 C27 C31 -117.9(7) . . . . ?
C29 Fe1 C27 C31 -81.6(5) . . . . ?
P1 Fe1 C27 C31 62.0(5) . . . . ?
P2 Fe1 C27 C31 168.2(4) . . . . ?
C30 Fe1 C27 C32 -156.1(9) . . . . ?
C28 Fe1 C27 C32 123.3(11) . . . . ?
C31 Fe1 C27 C32 -118.8(10) . . . . ?
C29 Fe1 C27 C32 159.6(10) . . . . ?
P1 Fe1 C27 C32 -56.8(9) . . . . ?
P2 Fe1 C27 C32 49.4(9) . . . . ?
C31 C27 C28 C29 -2.6(9) . . . . ?
C32 C27 C28 C29 168.6(8) . . . . ?
Fe1 C27 C28 C29 -61.7(6) . . . . ?
C31 C27 C28 Fe1 59.1(5) . . . . ?
C32 C27 C28 Fe1 -129.7(9) . . . . ?
C30 Fe1 C28 C29 38.5(5) . . . . ?
C31 Fe1 C28 C29 82.7(5) . . . . ?
C27 Fe1 C28 C29 120.5(7) . . . . ?
P1 Fe1 C28 C29 120.2(8) . . . . ?
P2 Fe1 C28 C29 -119.1(4) . . . . ?
C30 Fe1 C28 C27 -82.0(5) . . . . ?
C31 Fe1 C28 C27 -37.8(5) . . . . ?
C29 Fe1 C28 C27 -120.5(7) . . . . ?
P1 Fe1 C28 C27 -0.3(11) . . . . ?
P2 Fe1 C28 C27 120.4(4) . . . . ?
C27 C28 C29 C30 4.0(10) . . . . ?
Fe1 C28 C29 C30 -58.1(5) . . . . ?
C27 C28 C29 C36 -170.9(7) . . . . ?
Fe1 C28 C29 C36 127.0(9) . . . . ?
C27 C28 C29 Fe1 62.1(6) . . . . ?
C30 Fe1 C29 C28 -118.5(7) . . . . ?
C31 Fe1 C29 C28 -79.4(5) . . . . ?
C27 Fe1 C29 C28 -36.5(5) . . . . ?
P1 Fe1 C29 C28 -150.3(4) . . . . ?
P2 Fe1 C29 C28 74.8(5) . . . . ?
C28 Fe1 C29 C30 118.5(7) . . . . ?
C31 Fe1 C29 C30 39.1(5) . . . . ?
C27 Fe1 C29 C30 82.0(5) . . . . ?
P1 Fe1 C29 C30 -31.7(7) . . . . ?
P2 Fe1 C29 C30 -166.7(4) . . . . ?
C30 Fe1 C29 C36 117.4(10) . . . . ?
C28 Fe1 C29 C36 -124.0(10) . . . . ?
C31 Fe1 C29 C36 156.5(9) . . . . ?
C27 Fe1 C29 C36 -160.6(9) . . . . ?
P1 Fe1 C29 C36 85.7(9) . . . . ?
P2 Fe1 C29 C36 -49.2(9) . . . . ?
C28 C29 C30 C31 -3.8(9) . . . . ?
C36 C29 C30 C31 171.4(7) . . . . ?
Fe1 C29 C30 C31 -62.6(5) . . . . ?
C28 C29 C30 Fe1 58.8(6) . . . . ?
C36 C29 C30 Fe1 -126.1(8) . . . . ?
C28 Fe1 C30 C31 79.2(5) . . . . ?
C29 Fe1 C30 C31 116.2(7) . . . . ?
C27 Fe1 C30 C31 36.3(5) . . . . ?
P1 Fe1 C30 C31 -81.6(5) . . . . ?
P2 Fe1 C30 C31 146.6(5) . . . . ?
C28 Fe1 C30 C29 -37.0(4) . . . . ?
C31 Fe1 C30 C29 -116.2(7) . . . . ?
C27 Fe1 C30 C29 -79.9(5) . . . . ?
P1 Fe1 C30 C29 162.2(4) . . . . ?
P2 Fe1 C30 C29 30.4(9) . . . . ?
C28 C27 C31 C30 0.0(9) . . . . ?
C32 C27 C31 C30 -171.6(8) . . . . ?
Fe1 C27 C31 C30 58.4(5) . . . . ?
C28 C27 C31 Fe1 -58.4(5) . . . . ?
C32 C27 C31 Fe1 130.0(8) . . . . ?
C29 C30 C31 C27 2.4(9) . . . . ?
Fe1 C30 C31 C27 -60.3(6) . . . . ?
C29 C30 C31 Fe1 62.7(5) . . . . ?
C30 Fe1 C31 C27 120.2(7) . . . . ?
C28 Fe1 C31 C27 37.9(5) . . . . ?
C29 Fe1 C31 C27 80.7(5) . . . . ?
P1 Fe1 C31 C27 -130.9(4) . . . . ?
P2 Fe1 C31 C27 -26.4(9) . . . . ?
C28 Fe1 C31 C30 -82.3(5) . . . . ?
C29 Fe1 C31 C30 -39.5(5) . . . . ?
C27 Fe1 C31 C30 -120.2(7) . . . . ?
P1 Fe1 C31 C30 108.9(4) . . . . ?
P2 Fe1 C31 C30 -146.6(5) . . . . ?
C28 C27 C32 C35 7.2(13) . . . . ?
C31 C27 C32 C35 176.9(8) . . . . ?
Fe1 C27 C32 C35 -89.1(10) . . . . ?
C28 C27 C32 C33 -112.2(10) . . . . ?
C31 C27 C32 C33 57.4(11) . . . . ?
Fe1 C27 C32 C33 151.4(7) . . . . ?
C28 C27 C32 C34 128.3(10) . . . . ?
C31 C27 C32 C34 -62.0(12) . . . . ?
Fe1 C27 C32 C34 32.0(13) . . . . ?
C28 C29 C36 C37 -39.9(12) . . . . ?
C30 C29 C36 C37 146.0(8) . . . . ?
Fe1 C29 C36 C37 55.9(10) . . . . ?
C28 C29 C36 C38 -161.8(9) . . . . ?
C30 C29 C36 C38 24.2(11) . . . . ?
Fe1 C29 C36 C38 -66.0(10) . . . . ?
C28 C29 C36 C39 78.1(11) . . . . ?
C30 C29 C36 C39 -96.0(9) . . . . ?
Fe1 C29 C36 C39 173.8(7) . . . . ?

_diffrn_measured_fraction_theta_max 0.950
_diffrn_reflns_theta_full        27.59
_diffrn_measured_fraction_theta_full 0.950
_refine_diff_density_max         0.952
_refine_diff_density_min         -0.937
_refine_diff_density_rms         0.133

#=== END of CIF
