# 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. 
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data_i1198
_database_code_depnum_ccdc_archive 'CCDC 1417298'
_audit_update_record             
;
2015-08-06 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H26 Cl2 Fe P2 Si'
_chemical_formula_sum            'C18 H26 Cl2 Fe P2 Si'
_chemical_formula_weight         459.17

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.5219(10)
_cell_length_b                   12.3405(6)
_cell_length_c                   16.7560(14)
_cell_angle_alpha                90
_cell_angle_beta                 99.201(7)
_cell_angle_gamma                90
_cell_volume                     2147.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    143(2)
_cell_measurement_reflns_used    13486
_cell_measurement_theta_min      1.65
_cell_measurement_theta_max      25.33

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_F_000             952
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.490
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    1.155
_shelx_estimated_absorpt_T_min   0.602
_shelx_estimated_absorpt_T_max   0.802
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6708
_exptl_absorpt_correction_T_max  0.8296
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'

_exptl_special_details           
;
 ?
;

_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_voltage           50
_diffrn_source_current           30
_diffrn_source_power             1.50
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, multiple pinhole'
_diffrn_ambient_temperature      143(2)
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 148 frames, detector distance = 138 mm
;
_diffrn_reflns_number            10922
_diffrn_reflns_av_unetI/netI     0.0206
_diffrn_reflns_av_R_equivalents  0.0221
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.059
_diffrn_reflns_theta_max         24.948
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.954
_reflns_number_total             3709
_reflns_number_gt                3203
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0389P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3709
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0251
_refine_ls_R_factor_gt           0.0200
_refine_ls_wR_factor_ref         0.0533
_refine_ls_wR_factor_gt          0.0513
_refine_ls_goodness_of_fit_ref   0.954
_refine_ls_restrained_S_all      0.954
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.58358(15) 0.84807(13) 0.22518(8) 0.0264(3) Uani 1 1 d . . . . .
C2 C 0.57801(16) 0.73548(13) 0.20304(9) 0.0310(3) Uani 1 1 d . . . . .
H2 H 0.6226 0.6782 0.2334 0.037 Uiso 1 1 calc R U . . .
C3 C 0.49410(16) 0.72442(14) 0.12780(9) 0.0339(4) Uani 1 1 d . . . . .
H3 H 0.4726 0.6584 0.0998 0.041 Uiso 1 1 calc R U . . .
C4 C 0.44821(16) 0.82870(14) 0.10187(10) 0.0345(4) Uani 1 1 d . . . . .
H4 H 0.3913 0.8447 0.0534 0.041 Uiso 1 1 calc R U . . .
C5 C 0.50246(15) 0.90511(13) 0.16120(9) 0.0306(3) Uani 1 1 d . . . . .
H5 H 0.4877 0.9811 0.1591 0.037 Uiso 1 1 calc R U . . .
C6 C 0.83172(15) 0.87840(14) 0.12151(8) 0.0301(3) Uani 1 1 d . . . . .
C7 C 0.82349(16) 0.76415(15) 0.10426(10) 0.0363(4) Uani 1 1 d . . . . .
H7 H 0.8687 0.7084 0.1360 0.044 Uiso 1 1 calc R U . . .
C8 C 0.73515(17) 0.74952(17) 0.03090(10) 0.0439(5) Uani 1 1 d . . . . .
H8 H 0.7118 0.6820 0.0054 0.053 Uiso 1 1 calc R U . . .
C9 C 0.68845(18) 0.85196(19) 0.00260(9) 0.0458(5) Uani 1 1 d . . . . .
H9 H 0.6285 0.8651 -0.0451 0.055 Uiso 1 1 calc R U . . .
C10 C 0.74646(17) 0.93255(16) 0.05772(9) 0.0382(4) Uani 1 1 d . . . . .
H10 H 0.7317 1.0084 0.0533 0.046 Uiso 1 1 calc R U . . .
C11 C 0.60915(17) 0.85330(14) 0.40364(9) 0.0339(4) Uani 1 1 d . . . . .
C12 C 0.46198(18) 0.85923(19) 0.38504(11) 0.0491(5) Uani 1 1 d . . . . .
H12A H 0.4308 0.8128 0.3386 0.059 Uiso 1 1 calc R U . . .
H12B H 0.4354 0.9342 0.3724 0.059 Uiso 1 1 calc R U . . .
H12C H 0.4256 0.8345 0.4322 0.059 Uiso 1 1 calc R U . . .
C13 C 0.6580(2) 0.92481(17) 0.47719(10) 0.0470(5) Uani 1 1 d . . . . .
H13A H 0.6285 0.9994 0.4662 0.056 Uiso 1 1 calc R U . . .
H13B H 0.7523 0.9233 0.4878 0.056 Uiso 1 1 calc R U . . .
H13C H 0.6244 0.8973 0.5246 0.056 Uiso 1 1 calc R U . . .
C14 C 0.6514(2) 0.73614(16) 0.42178(10) 0.0479(5) Uani 1 1 d . . . . .
H14B H 0.7453 0.7333 0.4366 0.058 Uiso 1 1 calc R U . . .
H14A H 0.6246 0.6914 0.3737 0.058 Uiso 1 1 calc R U . . .
H14C H 0.6113 0.7086 0.4667 0.058 Uiso 1 1 calc R U . . .
C15 C 1.09810(15) 0.93083(14) 0.19608(9) 0.0333(4) Uani 1 1 d . . . . .
C16 C 1.17789(17) 1.00702(18) 0.25726(11) 0.0483(5) Uani 1 1 d . . . . .
H16C H 1.2683 1.0045 0.2498 0.058 Uiso 1 1 calc R U . . .
H16B H 1.1707 0.9839 0.3123 0.058 Uiso 1 1 calc R U . . .
H16A H 1.1455 1.0812 0.2487 0.058 Uiso 1 1 calc R U . . .
C17 C 1.14568(18) 0.81514(16) 0.20818(13) 0.0484(5) Uani 1 1 d . . . . .
H17C H 1.2352 0.8110 0.1990 0.058 Uiso 1 1 calc R U . . .
H17B H 1.0920 0.7676 0.1698 0.058 Uiso 1 1 calc R U . . .
H17A H 1.1405 0.7921 0.2635 0.058 Uiso 1 1 calc R U . . .
C18 C 1.11053(18) 0.96966(18) 0.11049(10) 0.0447(4) Uani 1 1 d . . . . .
H18A H 1.0777 1.0439 0.1028 0.054 Uiso 1 1 calc R U . . .
H18B H 1.0606 0.9218 0.0705 0.054 Uiso 1 1 calc R U . . .
H18C H 1.2013 0.9680 0.1036 0.054 Uiso 1 1 calc R U . . .
Cl1 Cl 0.98483(4) 0.91691(3) 0.41428(2) 0.03700(11) Uani 1 1 d . . . . .
Cl2 Cl 0.90306(4) 0.69489(3) 0.31225(3) 0.03889(11) Uani 1 1 d . . . . .
Fe1 Fe 0.64551(2) 0.82443(2) 0.11589(2) 0.02663(7) Uani 1 1 d . . . . .
P1 P 0.66907(4) 0.91827(3) 0.31386(2) 0.02572(10) Uani 1 1 d . . . . .
P2 P 0.92286(4) 0.95401(3) 0.20502(2) 0.02584(10) Uani 1 1 d . . . . .
Si1 Si 0.87015(4) 0.86078(3) 0.30953(2) 0.02564(10) 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
C1 C2 1.437(2) . ?
C1 C5 1.442(2) . ?
C1 P1 1.8275(15) . ?
C1 Fe1 2.0604(15) . ?
C2 C3 1.425(2) . ?
C2 Fe1 2.0430(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.418(2) . ?
C3 Fe1 2.0501(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(2) . ?
C4 Fe1 2.0522(16) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.0491(16) . ?
C5 H5 0.9500 . ?
C6 C7 1.439(2) . ?
C6 C10 1.445(2) . ?
C6 P2 1.8218(15) . ?
C6 Fe1 2.0573(16) . ?
C7 C8 1.429(2) . ?
C7 Fe1 2.0530(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.411(3) . ?
C8 Fe1 2.0498(17) . ?
C8 H8 0.9500 . ?
C9 C10 1.426(3) . ?
C9 Fe1 2.0486(16) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.0468(17) . ?
C10 H10 0.9500 . ?
C11 C14 1.529(3) . ?
C11 C12 1.532(3) . ?
C11 C13 1.536(2) . ?
C11 P1 1.8992(16) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C17 1.516(3) . ?
C15 C18 1.537(2) . ?
C15 C16 1.538(2) . ?
C15 P2 1.8953(16) . ?
C16 H16C 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16A 0.9800 . ?
C17 H17C 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17A 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
Cl1 Si1 2.0831(6) . ?
Cl2 Si1 2.0756(6) . ?
P1 Si1 2.2437(6) . ?
P2 Si1 2.2379(6) . ?

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
C2 C1 C5 106.56(13) . . ?
C2 C1 P1 131.51(11) . . ?
C5 C1 P1 121.93(12) . . ?
C2 C1 Fe1 68.85(8) . . ?
C5 C1 Fe1 69.03(8) . . ?
P1 C1 Fe1 127.25(8) . . ?
C3 C2 C1 108.35(14) . . ?
C3 C2 Fe1 69.89(9) . . ?
C1 C2 Fe1 70.15(8) . . ?
C3 C2 H2 125.8 . . ?
C1 C2 H2 125.8 . . ?
Fe1 C2 H2 125.7 . . ?
C4 C3 C2 108.45(14) . . ?
C4 C3 Fe1 69.86(9) . . ?
C2 C3 Fe1 69.35(9) . . ?
C4 C3 H3 125.8 . . ?
C2 C3 H3 125.8 . . ?
Fe1 C3 H3 126.6 . . ?
C3 C4 C5 107.97(14) . . ?
C3 C4 Fe1 69.70(9) . . ?
C5 C4 Fe1 69.60(9) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.3 . . ?
C4 C5 C1 108.65(14) . . ?
C4 C5 Fe1 69.83(9) . . ?
C1 C5 Fe1 69.87(9) . . ?
C4 C5 H5 125.7 . . ?
C1 C5 H5 125.7 . . ?
Fe1 C5 H5 126.2 . . ?
C7 C6 C10 107.11(14) . . ?
C7 C6 P2 131.56(12) . . ?
C10 C6 P2 121.31(13) . . ?
C7 C6 Fe1 69.35(9) . . ?
C10 C6 Fe1 69.00(9) . . ?
P2 C6 Fe1 125.55(8) . . ?
C8 C7 C6 107.85(16) . . ?
C8 C7 Fe1 69.50(10) . . ?
C6 C7 Fe1 69.66(9) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 126.3 . . ?
C9 C8 C7 108.64(16) . . ?
C9 C8 Fe1 69.82(10) . . ?
C7 C8 Fe1 69.74(9) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
Fe1 C8 H8 126.3 . . ?
C8 C9 C10 108.50(15) . . ?
C8 C9 Fe1 69.91(10) . . ?
C10 C9 Fe1 69.55(9) . . ?
C8 C9 H9 125.8 . . ?
C10 C9 H9 125.8 . . ?
Fe1 C9 H9 126.4 . . ?
C9 C10 C6 107.90(17) . . ?
C9 C10 Fe1 69.69(10) . . ?
C6 C10 Fe1 69.78(9) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
Fe1 C10 H10 126.1 . . ?
C14 C11 C12 109.75(16) . . ?
C14 C11 C13 109.55(14) . . ?
C12 C11 C13 109.48(15) . . ?
C14 C11 P1 115.73(12) . . ?
C12 C11 P1 105.75(11) . . ?
C13 C11 P1 106.39(12) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
C17 C15 C18 110.05(15) . . ?
C17 C15 C16 110.69(15) . . ?
C18 C15 C16 108.21(15) . . ?
C17 C15 P2 115.87(12) . . ?
C18 C15 P2 104.81(11) . . ?
C16 C15 P2 106.82(11) . . ?
C15 C16 H16C 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16C C16 H16B 109.5 . . ?
C15 C16 H16A 109.5 . . ?
H16C C16 H16A 109.5 . . ?
H16B C16 H16A 109.5 . . ?
C15 C17 H17C 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17C C17 H17B 109.5 . . ?
C15 C17 H17A 109.5 . . ?
H17C C17 H17A 109.5 . . ?
H17B C17 H17A 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C2 Fe1 C10 163.11(6) . . ?
C2 Fe1 C9 154.80(7) . . ?
C10 Fe1 C9 40.76(7) . . ?
C2 Fe1 C5 68.67(7) . . ?
C10 Fe1 C5 109.12(7) . . ?
C9 Fe1 C5 123.14(8) . . ?
C2 Fe1 C8 120.36(8) . . ?
C10 Fe1 C8 68.39(8) . . ?
C9 Fe1 C8 40.26(8) . . ?
C5 Fe1 C8 157.43(7) . . ?
C2 Fe1 C3 40.76(6) . . ?
C10 Fe1 C3 155.41(6) . . ?
C9 Fe1 C3 118.69(7) . . ?
C5 Fe1 C3 68.17(7) . . ?
C8 Fe1 C3 104.31(7) . . ?
C2 Fe1 C4 68.57(7) . . ?
C10 Fe1 C4 121.41(7) . . ?
C9 Fe1 C4 104.99(7) . . ?
C5 Fe1 C4 40.57(6) . . ?
C8 Fe1 C4 120.10(7) . . ?
C3 Fe1 C4 40.45(7) . . ?
C2 Fe1 C7 107.45(7) . . ?
C10 Fe1 C7 68.92(8) . . ?
C9 Fe1 C7 68.44(8) . . ?
C5 Fe1 C7 161.16(6) . . ?
C8 Fe1 C7 40.77(7) . . ?
C3 Fe1 C7 121.73(7) . . ?
C4 Fe1 C7 156.90(7) . . ?
C2 Fe1 C6 125.36(6) . . ?
C10 Fe1 C6 41.22(6) . . ?
C9 Fe1 C6 68.85(6) . . ?
C5 Fe1 C6 125.20(7) . . ?
C8 Fe1 C6 68.72(7) . . ?
C3 Fe1 C6 160.00(7) . . ?
C4 Fe1 C6 159.31(7) . . ?
C7 Fe1 C6 40.99(7) . . ?
C2 Fe1 C1 40.99(6) . . ?
C10 Fe1 C1 126.36(7) . . ?
C9 Fe1 C1 161.45(8) . . ?
C5 Fe1 C1 41.10(6) . . ?
C8 Fe1 C1 158.04(7) . . ?
C3 Fe1 C1 68.75(6) . . ?
C4 Fe1 C1 68.91(6) . . ?
C7 Fe1 C1 123.96(6) . . ?
C6 Fe1 C1 110.35(6) . . ?
C1 P1 C11 105.15(7) . . ?
C1 P1 Si1 99.67(5) . . ?
C11 P1 Si1 109.05(6) . . ?
C6 P2 C15 105.14(7) . . ?
C6 P2 Si1 99.90(5) . . ?
C15 P2 Si1 110.50(5) . . ?
Cl2 Si1 Cl1 103.73(2) . . ?
Cl2 Si1 P2 117.57(2) . . ?
Cl1 Si1 P2 107.80(3) . . ?
Cl2 Si1 P1 117.78(3) . . ?
Cl1 Si1 P1 106.84(2) . . ?
P2 Si1 P1 102.46(2) . . ?

_refine_diff_density_max         0.271
_refine_diff_density_min         -0.189
_refine_diff_density_rms         0.044

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_i2077
_database_code_depnum_ccdc_archive 'CCDC 1417299'
_audit_update_record             
;
2015-08-06 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H26 Br2 Fe P2 Si'
_chemical_formula_sum            'C18 H26 Br2 Fe P2 Si'
_chemical_formula_weight         548.09

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   6.4147(3)
_cell_length_b                   17.8803(6)
_cell_length_c                   18.9078(10)
_cell_angle_alpha                90
_cell_angle_beta                 99.599(4)
_cell_angle_gamma                90
_cell_volume                     2138.30(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    15622
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      25.96


_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.703
_exptl_crystal_F_000             1096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    4.647
_shelx_estimated_absorpt_T_min   0.336
_shelx_estimated_absorpt_T_max   0.836
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.3253
_exptl_absorpt_correction_T_max  0.8251
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'

_exptl_special_details           
;
 ?
;

_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix Mo HF'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_ambient_temperature      100
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 156 frames, detector distance = 133 mm
;

_diffrn_reflns_number            11865
_diffrn_reflns_av_unetI/netI     0.0512
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.578
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.972
_reflns_number_total             3772
_reflns_number_gt                3283
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0592P)²+0.6973P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3772
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0374
_refine_ls_wR_factor_ref         0.0996
_refine_ls_wR_factor_gt          0.0949
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C6 C 0.4842(6) -0.22309(19) 0.31995(19) 0.0308(7) Uani 1 1 d . . . . .
C7 C 0.2582(6) -0.2301(2) 0.3039(2) 0.0340(8) Uani 1 1 d . . . . .
H7 H 0.1606 -0.1908 0.2898 0.041 Uiso 1 1 calc R U . . .
C8 C 0.2070(6) -0.3059(2) 0.3127(2) 0.0380(9) Uani 1 1 d . . . . .
H8 H 0.0679 -0.3260 0.3057 0.046 Uiso 1 1 calc R U . . .
C9 C 0.3952(7) -0.3474(2) 0.3336(2) 0.0397(9) Uani 1 1 d . . . . .
H9 H 0.4052 -0.3996 0.3431 0.048 Uiso 1 1 calc R U . . .
C10 C 0.5667(7) -0.2961(2) 0.3376(2) 0.0373(8) Uani 1 1 d . . . . .
H10 H 0.7123 -0.3085 0.3501 0.045 Uiso 1 1 calc R U . . .
C1 C 0.4952(5) -0.25605(19) 0.14651(19) 0.0301(7) Uani 1 1 d . . . . .
C2 C 0.2690(6) -0.2639(2) 0.1352(2) 0.0345(8) Uani 1 1 d . . . . .
H2 H 0.1684 -0.2252 0.1223 0.041 Uiso 1 1 calc R U . . .
C3 C 0.2237(6) -0.3401(2) 0.1467(2) 0.0356(8) Uani 1 1 d . . . . .
H3 H 0.0859 -0.3610 0.1425 0.043 Uiso 1 1 calc R U . . .
C4 C 0.4145(6) -0.3803(2) 0.1653(2) 0.0382(9) Uani 1 1 d . . . . .
H4 H 0.4277 -0.4323 0.1757 0.046 Uiso 1 1 calc R U . . .
C5 C 0.5838(6) -0.32842(19) 0.1657(2) 0.0326(8) Uani 1 1 d . . . . .
H5 H 0.7303 -0.3398 0.1767 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5905(6) -0.0822(2) 0.39355(19) 0.0325(8) Uani 1 1 d . . . . .
C17 C 0.3638(7) -0.0556(3) 0.3838(3) 0.0561(12) Uani 1 1 d . . . . .
H17A H 0.3438 -0.0242 0.4246 0.084 Uiso 1 1 calc R U . . .
H17B H 0.2691 -0.0989 0.3809 0.084 Uiso 1 1 calc R U . . .
H17C H 0.3316 -0.0264 0.3394 0.084 Uiso 1 1 calc R U . . .
C18 C 0.6398(9) -0.1290(3) 0.4609(2) 0.0560(12) Uani 1 1 d . . . . .
H18A H 0.7871 -0.1458 0.4671 0.084 Uiso 1 1 calc R U . . .
H18B H 0.5459 -0.1726 0.4567 0.084 Uiso 1 1 calc R U . . .
H18C H 0.6182 -0.0989 0.5024 0.084 Uiso 1 1 calc R U . . .
C16 C 0.7389(8) -0.0149(3) 0.4007(3) 0.0580(13) Uani 1 1 d . . . . .
H16A H 0.7218 0.0139 0.4435 0.087 Uiso 1 1 calc R U . . .
H16B H 0.7047 0.0169 0.3582 0.087 Uiso 1 1 calc R U . . .
H16C H 0.8854 -0.0322 0.4051 0.087 Uiso 1 1 calc R U . . .
C11 C 0.5944(6) -0.1493(2) 0.0411(2) 0.0373(8) Uani 1 1 d . . . . .
C14 C 0.3634(7) -0.1288(3) 0.0148(2) 0.0463(10) Uani 1 1 d . . . . .
H14A H 0.3256 -0.0853 0.0416 0.069 Uiso 1 1 calc R U . . .
H14B H 0.2728 -0.1711 0.0225 0.069 Uiso 1 1 calc R U . . .
H14C H 0.3436 -0.1167 -0.0364 0.069 Uiso 1 1 calc R U . . .
C12 C 0.6523(8) -0.2188(2) 0.0009(2) 0.0499(11) Uani 1 1 d . . . . .
H12A H 0.8020 -0.2307 0.0166 0.075 Uiso 1 1 calc R U . . .
H12B H 0.6266 -0.2089 -0.0508 0.075 Uiso 1 1 calc R U . . .
H12C H 0.5653 -0.2611 0.0113 0.075 Uiso 1 1 calc R U . . .
C13 C 0.7379(7) -0.0843(2) 0.0270(2) 0.0471(10) Uani 1 1 d . . . . .
H13A H 0.7049 -0.0402 0.0537 0.071 Uiso 1 1 calc R U . . .
H13B H 0.7145 -0.0729 -0.0244 0.071 Uiso 1 1 calc R U . . .
H13C H 0.8861 -0.0984 0.0426 0.071 Uiso 1 1 calc R U . . .
Si1 Si 0.53092(15) -0.09505(5) 0.21057(5) 0.0291(2) Uani 1 1 d . . . . .
P2 P 0.65931(14) -0.14311(5) 0.31922(5) 0.0292(2) Uani 1 1 d . . . . .
P1 P 0.66382(15) -0.17588(5) 0.13904(5) 0.0301(2) Uani 1 1 d . . . . .
Fe1 Fe 0.39564(8) -0.29548(3) 0.23688(3) 0.02978(15) Uani 1 1 d . . . . .
Br2 Br 0.18738(6) -0.06727(2) 0.18664(2) 0.03726(13) Uani 1 1 d . . . . .
Br1 Br 0.68347(6) 0.01664(2) 0.20148(2) 0.03708(13) 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
C6 C10 1.428(5) . ?
C6 C7 1.436(5) . ?
C6 P2 1.820(4) . ?
C6 Fe1 2.041(4) . ?
C7 C8 1.410(5) . ?
C7 Fe1 2.030(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(6) . ?
C8 Fe1 2.033(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.425(6) . ?
C9 Fe1 2.052(4) . ?
C9 H9 0.9500 . ?
C10 Fe1 2.034(4) . ?
C10 H10 0.9500 . ?
C1 C5 1.435(5) . ?
C1 C2 1.438(5) . ?
C1 P1 1.816(3) . ?
C1 Fe1 2.046(3) . ?
C2 C3 1.417(5) . ?
C2 Fe1 2.039(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(6) . ?
C3 Fe1 2.034(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.428(5) . ?
C4 Fe1 2.050(4) . ?
C4 H4 0.9500 . ?
C5 Fe1 2.040(4) . ?
C5 H5 0.9500 . ?
C15 C17 1.512(6) . ?
C15 C18 1.512(5) . ?
C15 C16 1.526(5) . ?
C15 P2 1.888(4) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C11 C14 1.527(6) . ?
C11 C13 1.533(5) . ?
C11 C12 1.534(5) . ?
C11 P1 1.891(4) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
Si1 Br2 2.2305(10) . ?
Si1 P1 2.2426(13) . ?
Si1 Br1 2.2430(10) . ?
Si1 P2 2.2522(13) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 C6 C7 106.9(3) . . ?
C10 C6 P2 121.0(3) . . ?
C7 C6 P2 132.1(3) . . ?
C10 C6 Fe1 69.2(2) . . ?
C7 C6 Fe1 68.9(2) . . ?
P2 C6 Fe1 125.82(19) . . ?
C8 C7 C6 107.8(3) . . ?
C8 C7 Fe1 69.8(2) . . ?
C6 C7 Fe1 69.8(2) . . ?
C8 C7 H7 126.1 . . ?
C6 C7 H7 126.1 . . ?
Fe1 C7 H7 125.9 . . ?
C7 C8 C9 109.4(3) . . ?
C7 C8 Fe1 69.6(2) . . ?
C9 C8 Fe1 70.4(2) . . ?
C7 C8 H8 125.3 . . ?
C9 C8 H8 125.3 . . ?
Fe1 C8 H8 126.3 . . ?
C8 C9 C10 107.0(3) . . ?
C8 C9 Fe1 69.0(2) . . ?
C10 C9 Fe1 68.9(2) . . ?
C8 C9 H9 126.5 . . ?
C10 C9 H9 126.5 . . ?
Fe1 C9 H9 127.1 . . ?
C9 C10 C6 108.9(3) . . ?
C9 C10 Fe1 70.3(2) . . ?
C6 C10 Fe1 69.8(2) . . ?
C9 C10 H10 125.6 . . ?
C6 C10 H10 125.6 . . ?
Fe1 C10 H10 126.0 . . ?
C5 C1 C2 107.3(3) . . ?
C5 C1 P1 121.0(3) . . ?
C2 C1 P1 131.7(3) . . ?
C5 C1 Fe1 69.2(2) . . ?
C2 C1 Fe1 69.1(2) . . ?
P1 C1 Fe1 127.58(19) . . ?
C3 C2 C1 107.4(3) . . ?
C3 C2 Fe1 69.4(2) . . ?
C1 C2 Fe1 69.7(2) . . ?
C3 C2 H2 126.3 . . ?
C1 C2 H2 126.3 . . ?
Fe1 C2 H2 126.1 . . ?
C4 C3 C2 109.6(3) . . ?
C4 C3 Fe1 70.4(2) . . ?
C2 C3 Fe1 69.8(2) . . ?
C4 C3 H3 125.2 . . ?
C2 C3 H3 125.2 . . ?
Fe1 C3 H3 126.2 . . ?
C3 C4 C5 107.3(3) . . ?
C3 C4 Fe1 69.1(2) . . ?
C5 C4 Fe1 69.2(2) . . ?
C3 C4 H4 126.4 . . ?
C5 C4 H4 126.4 . . ?
Fe1 C4 H4 126.9 . . ?
C4 C5 C1 108.4(3) . . ?
C4 C5 Fe1 70.0(2) . . ?
C1 C5 Fe1 69.7(2) . . ?
C4 C5 H5 125.8 . . ?
C1 C5 H5 125.8 . . ?
Fe1 C5 H5 126.1 . . ?
C17 C15 C18 109.8(4) . . ?
C17 C15 C16 109.6(4) . . ?
C18 C15 C16 108.8(4) . . ?
C17 C15 P2 115.5(3) . . ?
C18 C15 P2 105.4(3) . . ?
C16 C15 P2 107.6(3) . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C11 C13 109.8(3) . . ?
C14 C11 C12 109.6(3) . . ?
C13 C11 C12 109.0(3) . . ?
C14 C11 P1 115.8(3) . . ?
C13 C11 P1 108.1(3) . . ?
C12 C11 P1 104.2(3) . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Br2 Si1 P1 118.90(5) . . ?
Br2 Si1 Br1 102.42(4) . . ?
P1 Si1 Br1 108.24(5) . . ?
Br2 Si1 P2 117.95(5) . . ?
P1 Si1 P2 100.73(5) . . ?
Br1 Si1 P2 108.16(5) . . ?
C6 P2 C15 103.09(16) . . ?
C6 P2 Si1 100.04(12) . . ?
C15 P2 Si1 111.32(12) . . ?
C1 P1 C11 103.20(17) . . ?
C1 P1 Si1 99.82(11) . . ?
C11 P1 Si1 112.18(13) . . ?
C7 Fe1 C8 40.63(15) . . ?
C7 Fe1 C3 121.20(15) . . ?
C8 Fe1 C3 104.60(15) . . ?
C7 Fe1 C10 68.98(16) . . ?
C8 Fe1 C10 68.31(16) . . ?
C3 Fe1 C10 156.32(15) . . ?
C7 Fe1 C2 106.47(15) . . ?
C8 Fe1 C2 120.02(16) . . ?
C3 Fe1 C2 40.73(15) . . ?
C10 Fe1 C2 162.40(15) . . ?
C7 Fe1 C5 160.89(14) . . ?
C8 Fe1 C5 157.90(15) . . ?
C3 Fe1 C5 68.34(15) . . ?
C10 Fe1 C5 109.30(16) . . ?
C2 Fe1 C5 69.12(15) . . ?
C7 Fe1 C6 41.31(15) . . ?
C8 Fe1 C6 68.74(15) . . ?
C3 Fe1 C6 159.48(15) . . ?
C10 Fe1 C6 41.02(14) . . ?
C2 Fe1 C6 124.50(14) . . ?
C5 Fe1 C6 124.88(14) . . ?
C7 Fe1 C1 123.46(14) . . ?
C8 Fe1 C1 157.77(15) . . ?
C3 Fe1 C1 68.66(14) . . ?
C10 Fe1 C1 126.11(15) . . ?
C2 Fe1 C1 41.21(14) . . ?
C5 Fe1 C1 41.14(14) . . ?
C6 Fe1 C1 109.78(14) . . ?
C7 Fe1 C4 156.58(15) . . ?
C8 Fe1 C4 120.34(15) . . ?
C3 Fe1 C4 40.47(16) . . ?
C10 Fe1 C4 122.15(15) . . ?
C2 Fe1 C4 68.90(15) . . ?
C5 Fe1 C4 40.87(15) . . ?
C6 Fe1 C4 159.67(15) . . ?
C1 Fe1 C4 69.08(14) . . ?
C7 Fe1 C9 68.83(15) . . ?
C8 Fe1 C9 40.56(16) . . ?
C3 Fe1 C9 119.25(16) . . ?
C10 Fe1 C9 40.82(16) . . ?
C2 Fe1 C9 155.04(16) . . ?
C5 Fe1 C9 123.14(15) . . ?
C6 Fe1 C9 69.07(15) . . ?
C1 Fe1 C9 161.31(15) . . ?
C4 Fe1 C9 105.21(15) . . ?

_refine_diff_density_max         0.625
_refine_diff_density_min         -0.896
_refine_diff_density_rms         0.106

_shelxl_version_number           2014-1

####################################################################### 
# 
# 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_i2253
_database_code_depnum_ccdc_archive 'CCDC 1417300'
_audit_update_record             
;
2015-08-06 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H28 Fe P2 Si, C6 H6'
_chemical_formula_sum            'C24 H34 Fe P2 Si'
_chemical_formula_weight         468.39

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'
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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

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

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

_cell_length_a                   6.1180(5)
_cell_length_b                   12.6634(11)
_cell_length_c                   16.8515(14)
_cell_angle_alpha                109.022(6)
_cell_angle_beta                 94.610(6)
_cell_angle_gamma                102.104(7)
_cell_volume                     1191.11(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14806
_cell_measurement_theta_min      1.29
_cell_measurement_theta_max      26.25

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_F_000             496
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.826
_shelx_estimated_absorpt_T_min   0.744
_shelx_estimated_absorpt_T_max   0.907
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.7604
_exptl_absorpt_correction_T_max  0.8980
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'
_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'Genix Mo HF'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2, 0.6 mm diameter, multiple pinhole'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 201 frames, detector distance = 130 mm
;

_diffrn_reflns_number            9043
_diffrn_reflns_av_unetI/netI     0.0342
_diffrn_reflns_av_R_equivalents  0.0470
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.295
_diffrn_reflns_theta_max         25.610
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             4438
_reflns_number_gt                4178
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0671P)²+0.3739P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4438
_refine_ls_number_parameters     265
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0357
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.1019
_refine_ls_wR_factor_gt          0.1007
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8119(3) 0.15480(15) 0.30715(12) 0.0220(4) Uani 1 1 d . . . . .
C2 C 0.5827(3) 0.14015(15) 0.32377(12) 0.0230(4) Uani 1 1 d . . . . .
H2A H 0.4503 0.1010 0.2825 0.028 Uiso 1 1 calc R U . . .
C3 C 0.5878(3) 0.19415(16) 0.41242(12) 0.0258(4) Uani 1 1 d . . . . .
H3A H 0.4595 0.1964 0.4406 0.031 Uiso 1 1 calc R U . . .
C4 C 0.8177(3) 0.24431(16) 0.45177(12) 0.0266(4) Uani 1 1 d . . . . .
H4A H 0.8700 0.2862 0.5106 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9551(3) 0.22073(15) 0.38748(12) 0.0243(4) Uani 1 1 d . . . . .
H5A H 1.1157 0.2446 0.3961 0.029 Uiso 1 1 calc R U . . .
C6 C 0.7630(3) 0.39999(15) 0.27711(11) 0.0216(4) Uani 1 1 d . . . . .
C7 C 0.5360(3) 0.37592(15) 0.29522(12) 0.0228(4) Uani 1 1 d . . . . .
H7A H 0.4042 0.3322 0.2546 0.027 Uiso 1 1 calc R U . . .
C8 C 0.5420(3) 0.42865(15) 0.38415(12) 0.0245(4) Uani 1 1 d . . . . .
H8A H 0.4148 0.4270 0.4130 0.029 Uiso 1 1 calc R U . . .
C9 C 0.7721(3) 0.48449(15) 0.42263(12) 0.0242(4) Uani 1 1 d . . . . .
H9A H 0.8250 0.5260 0.4815 0.029 Uiso 1 1 calc R U . . .
C10 C 0.9078(3) 0.46700(15) 0.35727(12) 0.0228(4) Uani 1 1 d . . . . .
H10A H 1.0677 0.4949 0.3651 0.027 Uiso 1 1 calc R U . . .
C11 C 0.8314(3) -0.05368(16) 0.16780(12) 0.0249(4) Uani 1 1 d . . . . .
C12 C 0.9619(3) -0.09283(17) 0.22970(14) 0.0311(4) Uani 1 1 d . . . . .
H12A H 0.9213 -0.1773 0.2104 0.037 Uiso 1 1 calc R U . . .
H12B H 0.9229 -0.0615 0.2865 0.037 Uiso 1 1 calc R U . . .
H12C H 1.1249 -0.0648 0.2318 0.037 Uiso 1 1 calc R U . . .
C13 C 0.5787(3) -0.10474(17) 0.16000(14) 0.0330(4) Uani 1 1 d . . . . .
H13A H 0.5329 -0.0800 0.2162 0.040 Uiso 1 1 calc R U . . .
H13B H 0.5462 -0.1891 0.1370 0.040 Uiso 1 1 calc R U . . .
H13C H 0.4942 -0.0779 0.1218 0.040 Uiso 1 1 calc R U . . .
C14 C 0.9085(4) -0.09432(18) 0.08109(14) 0.0356(5) Uani 1 1 d . . . . .
H14C H 0.8193 -0.0735 0.0402 0.043 Uiso 1 1 calc R U . . .
H14B H 0.8863 -0.1783 0.0611 0.043 Uiso 1 1 calc R U . . .
H14A H 1.0693 -0.0572 0.0865 0.043 Uiso 1 1 calc R U . . .
C15 C 0.7348(3) 0.42116(16) 0.10812(12) 0.0249(4) Uani 1 1 d . . . . .
C16 C 0.8300(4) 0.55231(17) 0.14730(13) 0.0338(4) Uani 1 1 d . . . . .
H16A H 0.7693 0.5889 0.1104 0.041 Uiso 1 1 calc R U . . .
H16B H 0.9956 0.5708 0.1530 0.041 Uiso 1 1 calc R U . . .
H16C H 0.7860 0.5810 0.2035 0.041 Uiso 1 1 calc R U . . .
C17 C 0.8114(4) 0.37619(17) 0.02188(12) 0.0308(4) Uani 1 1 d . . . . .
H17A H 0.9772 0.3950 0.0296 0.037 Uiso 1 1 calc R U . . .
H17B H 0.7546 0.4124 -0.0160 0.037 Uiso 1 1 calc R U . . .
H17C H 0.7514 0.2923 -0.0032 0.037 Uiso 1 1 calc R U . . .
C18 C 0.4772(3) 0.3926(2) 0.09691(14) 0.0351(5) Uani 1 1 d . . . . .
H18A H 0.4198 0.4260 0.0572 0.042 Uiso 1 1 calc R U . . .
H18B H 0.4295 0.4246 0.1520 0.042 Uiso 1 1 calc R U . . .
H18C H 0.4166 0.3086 0.0743 0.042 Uiso 1 1 calc R U . . .
C19 C 0.3326(4) 0.27806(19) 0.62731(15) 0.0388(5) Uani 1 1 d . . . . .
H19A H 0.2461 0.3327 0.6291 0.047 Uiso 1 1 calc R U . . .
C20 C 0.5547(4) 0.31479(19) 0.66791(15) 0.0401(5) Uani 1 1 d . . . . .
H20A H 0.6206 0.3946 0.6978 0.048 Uiso 1 1 calc R U . . .
C21 C 0.6810(4) 0.23562(19) 0.66500(14) 0.0368(5) Uani 1 1 d . . . . .
H21A H 0.8339 0.2609 0.6927 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5846(4) 0.11924(18) 0.62162(13) 0.0321(4) Uani 1 1 d . . . . .
H22A H 0.6717 0.0647 0.6193 0.038 Uiso 1 1 calc R U . . .
C23 C 0.3617(4) 0.08240(18) 0.58165(13) 0.0315(4) Uani 1 1 d . . . . .
H23A H 0.2951 0.0025 0.5525 0.038 Uiso 1 1 calc R U . . .
C24 C 0.2359(4) 0.16183(19) 0.58413(14) 0.0353(5) Uani 1 1 d . . . . .
H24A H 0.0832 0.1367 0.5562 0.042 Uiso 1 1 calc R U . . .
Fe1 Fe 0.73544(4) 0.31153(2) 0.36094(2) 0.01933(11) Uani 1 1 d . . . . .
P1 P 0.92480(7) 0.10900(4) 0.20831(3) 0.02202(13) Uani 1 1 d . . . . .
P2 P 0.87441(7) 0.35633(4) 0.17787(3) 0.02184(13) Uani 1 1 d . . . . .
Si1 Si 0.69965(9) 0.16710(4) 0.12820(3) 0.02350(14) Uani 1 1 d . . . . .
H2 H 0.476(4) 0.1410(18) 0.1349(14) 0.028 Uiso 1 1 d . U . . .
H1 H 0.718(4) 0.1180(18) 0.0430(14) 0.028 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.436(2) . ?
C1 C2 1.438(2) . ?
C1 P1 1.8196(19) . ?
C1 Fe1 2.0651(18) . ?
C2 C3 1.421(3) . ?
C2 Fe1 2.0360(17) . ?
C2 H2A 0.9500 . ?
C3 C4 1.422(3) . ?
C3 Fe1 2.0448(18) . ?
C3 H3A 0.9500 . ?
C4 C5 1.417(3) . ?
C4 Fe1 2.0557(18) . ?
C4 H4A 0.9500 . ?
C5 Fe1 2.0528(18) . ?
C5 H5A 0.9500 . ?
C6 C7 1.438(2) . ?
C6 C10 1.440(2) . ?
C6 P2 1.8180(19) . ?
C6 Fe1 2.0662(17) . ?
C7 C8 1.422(3) . ?
C7 Fe1 2.0419(18) . ?
C7 H7A 0.9500 . ?
C8 C9 1.428(3) . ?
C8 Fe1 2.0460(18) . ?
C8 H8A 0.9500 . ?
C9 C10 1.420(3) . ?
C9 Fe1 2.0495(18) . ?
C9 H9A 0.9500 . ?
C10 Fe1 2.0521(17) . ?
C10 H10A 0.9500 . ?
C11 C13 1.523(3) . ?
C11 C12 1.530(3) . ?
C11 C14 1.531(3) . ?
C11 P1 1.8877(19) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14C 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14A 0.9800 . ?
C15 C18 1.523(3) . ?
C15 C17 1.529(3) . ?
C15 C16 1.533(3) . ?
C15 P2 1.8833(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.382(3) . ?
C19 C24 1.383(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.379(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.385(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.383(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.382(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
P1 Si1 2.2438(7) . ?
P2 Si1 2.2495(7) . ?
Si1 H2 1.36(2) . ?
Si1 H1 1.39(2) . ?

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
C5 C1 C2 106.48(16) . . ?
C5 C1 P1 122.31(13) . . ?
C2 C1 P1 131.18(14) . . ?
C5 C1 Fe1 69.13(10) . . ?
C2 C1 Fe1 68.40(10) . . ?
P1 C1 Fe1 125.70(9) . . ?
C3 C2 C1 108.43(16) . . ?
C3 C2 Fe1 69.96(10) . . ?
C1 C2 Fe1 70.57(10) . . ?
C3 C2 H2A 125.8 . . ?
C1 C2 H2A 125.8 . . ?
Fe1 C2 H2A 125.3 . . ?
C2 C3 C4 108.32(16) . . ?
C2 C3 Fe1 69.29(10) . . ?
C4 C3 Fe1 70.11(10) . . ?
C2 C3 H3A 125.8 . . ?
C4 C3 H3A 125.8 . . ?
Fe1 C3 H3A 126.3 . . ?
C5 C4 C3 107.81(16) . . ?
C5 C4 Fe1 69.71(10) . . ?
C3 C4 Fe1 69.29(11) . . ?
C5 C4 H4A 126.1 . . ?
C3 C4 H4A 126.1 . . ?
Fe1 C4 H4A 126.5 . . ?
C4 C5 C1 108.94(16) . . ?
C4 C5 Fe1 69.93(10) . . ?
C1 C5 Fe1 70.04(10) . . ?
C4 C5 H5A 125.5 . . ?
C1 C5 H5A 125.5 . . ?
Fe1 C5 H5A 126.1 . . ?
C7 C6 C10 106.68(15) . . ?
C7 C6 P2 131.16(14) . . ?
C10 C6 P2 122.12(13) . . ?
C7 C6 Fe1 68.61(10) . . ?
C10 C6 Fe1 69.01(10) . . ?
P2 C6 Fe1 125.36(9) . . ?
C8 C7 C6 108.50(16) . . ?
C8 C7 Fe1 69.80(10) . . ?
C6 C7 Fe1 70.43(10) . . ?
C8 C7 H7A 125.8 . . ?
C6 C7 H7A 125.8 . . ?
Fe1 C7 H7A 125.6 . . ?
C7 C8 C9 108.23(16) . . ?
C7 C8 Fe1 69.49(10) . . ?
C9 C8 Fe1 69.72(10) . . ?
C7 C8 H8A 125.9 . . ?
C9 C8 H8A 125.9 . . ?
Fe1 C8 H8A 126.5 . . ?
C10 C9 C8 107.87(16) . . ?
C10 C9 Fe1 69.84(10) . . ?
C8 C9 Fe1 69.46(10) . . ?
C10 C9 H9A 126.1 . . ?
C8 C9 H9A 126.1 . . ?
Fe1 C9 H9A 126.2 . . ?
C9 C10 C6 108.71(15) . . ?
C9 C10 Fe1 69.64(10) . . ?
C6 C10 Fe1 70.06(10) . . ?
C9 C10 H10A 125.6 . . ?
C6 C10 H10A 125.6 . . ?
Fe1 C10 H10A 126.2 . . ?
C13 C11 C12 109.21(16) . . ?
C13 C11 C14 110.43(16) . . ?
C12 C11 C14 109.04(16) . . ?
C13 C11 P1 115.48(13) . . ?
C12 C11 P1 106.50(13) . . ?
C14 C11 P1 105.94(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14C 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14C C14 H14B 109.5 . . ?
C11 C14 H14A 109.5 . . ?
H14C C14 H14A 109.5 . . ?
H14B C14 H14A 109.5 . . ?
C18 C15 C17 109.93(16) . . ?
C18 C15 C16 109.48(17) . . ?
C17 C15 C16 109.27(16) . . ?
C18 C15 P2 115.33(13) . . ?
C17 C15 P2 105.57(13) . . ?
C16 C15 P2 107.05(13) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C24 120.1(2) . . ?
C20 C19 H19A 120.0 . . ?
C24 C19 H19A 120.0 . . ?
C21 C20 C19 120.0(2) . . ?
C21 C20 H20A 120.0 . . ?
C19 C20 H20A 120.0 . . ?
C20 C21 C22 120.0(2) . . ?
C20 C21 H21A 120.0 . . ?
C22 C21 H21A 120.0 . . ?
C23 C22 C21 120.01(19) . . ?
C23 C22 H22A 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C23 C24 C19 119.9(2) . . ?
C23 C24 H24A 120.0 . . ?
C19 C24 H24A 120.0 . . ?
C2 Fe1 C7 105.24(7) . . ?
C2 Fe1 C3 40.74(8) . . ?
C7 Fe1 C3 119.54(8) . . ?
C2 Fe1 C8 119.58(7) . . ?
C7 Fe1 C8 40.71(7) . . ?
C3 Fe1 C8 103.87(8) . . ?
C2 Fe1 C9 155.97(8) . . ?
C7 Fe1 C9 68.71(7) . . ?
C3 Fe1 C9 120.51(8) . . ?
C8 Fe1 C9 40.81(7) . . ?
C2 Fe1 C10 160.87(8) . . ?
C7 Fe1 C10 68.66(7) . . ?
C3 Fe1 C10 158.19(8) . . ?
C8 Fe1 C10 68.37(7) . . ?
C9 Fe1 C10 40.52(7) . . ?
C2 Fe1 C5 68.54(7) . . ?
C7 Fe1 C5 161.15(8) . . ?
C3 Fe1 C5 68.11(7) . . ?
C8 Fe1 C5 157.97(8) . . ?
C9 Fe1 C5 124.21(7) . . ?
C10 Fe1 C5 111.09(7) . . ?
C2 Fe1 C4 68.56(7) . . ?
C7 Fe1 C4 155.74(8) . . ?
C3 Fe1 C4 40.59(8) . . ?
C8 Fe1 C4 120.42(8) . . ?
C9 Fe1 C4 106.91(8) . . ?
C10 Fe1 C4 124.44(7) . . ?
C5 Fe1 C4 40.36(8) . . ?
C2 Fe1 C1 41.04(7) . . ?
C7 Fe1 C1 122.98(7) . . ?
C3 Fe1 C1 68.69(7) . . ?
C8 Fe1 C1 157.36(7) . . ?
C9 Fe1 C1 161.32(7) . . ?
C10 Fe1 C1 126.01(7) . . ?
C5 Fe1 C1 40.83(7) . . ?
C4 Fe1 C1 68.61(7) . . ?
C2 Fe1 C6 122.75(7) . . ?
C7 Fe1 C6 40.97(7) . . ?
C3 Fe1 C6 157.15(7) . . ?
C8 Fe1 C6 68.71(7) . . ?
C9 Fe1 C6 68.78(7) . . ?
C10 Fe1 C6 40.94(7) . . ?
C5 Fe1 C6 126.35(7) . . ?
C4 Fe1 C6 161.71(8) . . ?
C1 Fe1 C6 109.45(7) . . ?
C1 P1 C11 104.84(8) . . ?
C1 P1 Si1 98.89(6) . . ?
C11 P1 Si1 106.38(6) . . ?
C6 P2 C15 105.22(8) . . ?
C6 P2 Si1 99.28(6) . . ?
C15 P2 Si1 106.00(6) . . ?
P1 Si1 P2 98.54(3) . . ?
P1 Si1 H2 115.1(9) . . ?
P2 Si1 H2 115.5(9) . . ?
P1 Si1 H1 109.8(9) . . ?
P2 Si1 H1 110.3(9) . . ?
H2 Si1 H1 107.5(13) . . ?

_refine_diff_density_max         0.364
_refine_diff_density_min         -0.655
_refine_diff_density_rms         0.067

####################################################################### 
# 
# 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_sv0062
_database_code_depnum_ccdc_archive 'CCDC 1417301'
_audit_update_record             
;
2015-08-06 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C18 H26 Fe I2 P2 Si'
_chemical_formula_sum            'C18 H26 Fe I2 P2 Si'
_chemical_formula_weight         642.07

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   10.7839(8)
_cell_length_b                   11.3855(6)
_cell_length_c                   18.8031(14)
_cell_angle_alpha                90
_cell_angle_beta                 90.907(6)
_cell_angle_gamma                90
_cell_volume                     2308.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    37801
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      28.75

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_F_000             1240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.183
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    3.518
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.3990
_exptl_absorpt_correction_T_max  0.6988
_exptl_absorpt_process_details   'X-red ver. 1.58 (Stoe & Cie. 2012)'

_exptl_special_details           
;
 ?
;
_diffrn_measurement_device       '4-circle goniometer'
_diffrn_measurement_device_type  'STOE StadiVari'
_diffrn_detector                 Pilatus200K
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Mo Genix'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'
_diffrn_ambient_temperature      200
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 958 frames, detector distance = 80 mm
;
_diffrn_reflns_number            28242
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_av_R_equivalents  0.0493
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.091
_diffrn_reflns_theta_max         27.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5013
_reflns_number_gt                4439
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0359P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5013
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0277
_refine_ls_R_factor_gt           0.0227
_refine_ls_wR_factor_ref         0.0576
_refine_ls_wR_factor_gt          0.0556
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 1.01355(19) 0.78590(19) -0.27450(11) 0.0255(4) Uani 1 1 d . . . . .
C5 C 1.0729(2) 0.8555(2) -0.32810(11) 0.0284(4) Uani 1 1 d . . . . .
H5 H 1.0764 0.9388 -0.3292 0.034 Uiso 1 1 calc R U . . .
C4 C 1.1254(2) 0.7789(2) -0.37901(12) 0.0329(5) Uani 1 1 d . . . . .
H4 H 1.1702 0.8019 -0.4198 0.039 Uiso 1 1 calc R U . . .
C3 C 1.0990(2) 0.6615(2) -0.35814(12) 0.0333(5) Uani 1 1 d . . . . .
H3 H 1.1231 0.5925 -0.3827 0.040 Uiso 1 1 calc R U . . .
C2 C 1.0305(2) 0.6652(2) -0.29442(12) 0.0291(5) Uani 1 1 d . . . . .
H2 H 1.0007 0.5990 -0.2691 0.035 Uiso 1 1 calc R U . . .
C6 C 1.28275(19) 0.77500(19) -0.18275(11) 0.0253(4) Uani 1 1 d . . . . .
C10 C 1.3401(2) 0.8438(2) -0.23761(11) 0.0282(4) Uani 1 1 d . . . . .
H10 H 1.3461 0.9270 -0.2387 0.034 Uiso 1 1 calc R U . . .
C9 C 1.3862(2) 0.7656(2) -0.28964(12) 0.0314(5) Uani 1 1 d . . . . .
H9 H 1.4283 0.7878 -0.3315 0.038 Uiso 1 1 calc R U . . .
C8 C 1.3589(2) 0.6486(2) -0.26887(12) 0.0321(5) Uani 1 1 d . . . . .
H8 H 1.3798 0.5793 -0.2941 0.039 Uiso 1 1 calc R U . . .
C7 C 1.2947(2) 0.6539(2) -0.20316(12) 0.0294(5) Uani 1 1 d . . . . .
H7 H 1.2648 0.5884 -0.1773 0.035 Uiso 1 1 calc R U . . .
C11 C 0.7681(2) 0.8160(2) -0.21332(13) 0.0322(5) Uani 1 1 d . . . . .
C14 C 0.7328(2) 0.6907(2) -0.19461(18) 0.0467(6) Uani 1 1 d . . . . .
H14A H 0.7498 0.6768 -0.1440 0.070 Uiso 1 1 calc R U . . .
H14B H 0.7814 0.6359 -0.2230 0.070 Uiso 1 1 calc R U . . .
H14C H 0.6442 0.6787 -0.2048 0.070 Uiso 1 1 calc R U . . .
C13 C 0.6943(2) 0.9021(3) -0.16810(14) 0.0416(6) Uani 1 1 d . . . . .
H13A H 0.7122 0.8875 -0.1176 0.062 Uiso 1 1 calc R U . . .
H13B H 0.6054 0.8913 -0.1777 0.062 Uiso 1 1 calc R U . . .
H13C H 0.7179 0.9827 -0.1800 0.062 Uiso 1 1 calc R U . . .
C12 C 0.7395(2) 0.8390(3) -0.29193(14) 0.0418(6) Uani 1 1 d . . . . .
H12A H 0.6497 0.8344 -0.3005 0.063 Uiso 1 1 calc R U . . .
H12B H 0.7813 0.7800 -0.3210 0.063 Uiso 1 1 calc R U . . .
H12C H 0.7690 0.9175 -0.3048 0.063 Uiso 1 1 calc R U . . .
C15 C 1.3143(2) 0.7875(2) -0.02798(12) 0.0335(5) Uani 1 1 d . . . . .
C17 C 1.2982(3) 0.6592(3) -0.00785(17) 0.0554(8) Uani 1 1 d . . . . .
H17A H 1.3563 0.6392 0.0309 0.083 Uiso 1 1 calc R U . . .
H17B H 1.3147 0.6096 -0.0492 0.083 Uiso 1 1 calc R U . . .
H17C H 1.2130 0.6460 0.0078 0.083 Uiso 1 1 calc R U . . .
C16 C 1.2855(3) 0.8664(3) 0.03520(14) 0.0522(7) Uani 1 1 d . . . . .
H16A H 1.3442 0.8498 0.0742 0.078 Uiso 1 1 calc R U . . .
H16B H 1.2008 0.8511 0.0510 0.078 Uiso 1 1 calc R U . . .
H16C H 1.2930 0.9489 0.0210 0.078 Uiso 1 1 calc R U . . .
C18 C 1.4487(3) 0.8093(3) -0.05031(14) 0.0496(7) Uani 1 1 d . . . . .
H18A H 1.4579 0.8912 -0.0653 0.074 Uiso 1 1 calc R U . . .
H18B H 1.4690 0.7571 -0.0899 0.074 Uiso 1 1 calc R U . . .
H18C H 1.5049 0.7935 -0.0100 0.074 Uiso 1 1 calc R U . . .
Fe1 Fe 1.19848(3) 0.74533(3) -0.27970(2) 0.02395(7) Uani 1 1 d . . . . .
I2 I 1.01050(2) 0.54070(2) -0.10506(2) 0.03764(6) Uani 1 1 d . . . . .
I1 I 0.91796(2) 0.82244(2) 0.00088(2) 0.04067(6) Uani 1 1 d . . . . .
P1 P 0.93754(5) 0.85547(5) -0.20006(3) 0.02533(11) Uani 1 1 d . . . . .
P2 P 1.21437(5) 0.84244(5) -0.10509(3) 0.02565(12) Uani 1 1 d . . . . .
Si1 Si 1.02504(6) 0.75834(5) -0.10783(3) 0.02648(12) 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
C1 C2 1.437(3) . ?
C1 C5 1.440(3) . ?
C1 P1 1.815(2) . ?
C1 Fe1 2.051(2) . ?
C5 C4 1.419(3) . ?
C5 Fe1 2.048(2) . ?
C4 C3 1.423(4) . ?
C4 Fe1 2.051(2) . ?
C3 C2 1.418(3) . ?
C3 Fe1 2.046(2) . ?
C2 Fe1 2.044(2) . ?
C6 C7 1.437(3) . ?
C6 C10 1.442(3) . ?
C6 P2 1.817(2) . ?
C6 Fe1 2.052(2) . ?
C10 C9 1.418(3) . ?
C10 Fe1 2.044(2) . ?
C9 C8 1.420(3) . ?
C9 Fe1 2.048(2) . ?
C8 C7 1.428(3) . ?
C8 Fe1 2.059(2) . ?
C7 Fe1 2.045(2) . ?
C11 C14 1.519(4) . ?
C11 C12 1.528(3) . ?
C11 C13 1.530(3) . ?
C11 P1 1.894(2) . ?
C15 C17 1.520(4) . ?
C15 C16 1.525(3) . ?
C15 C18 1.535(4) . ?
C15 P2 1.899(2) . ?
I2 Si1 2.4836(6) . ?
I1 Si1 2.4737(6) . ?
P1 Si1 2.2514(8) . ?
P2 Si1 2.2548(8) . ?

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
C2 C1 C5 106.50(19) . . ?
C2 C1 P1 132.78(17) . . ?
C5 C1 P1 120.73(17) . . ?
C2 C1 Fe1 69.18(12) . . ?
C5 C1 Fe1 69.33(12) . . ?
P1 C1 Fe1 125.90(11) . . ?
C4 C5 C1 108.7(2) . . ?
C4 C5 Fe1 69.86(13) . . ?
C1 C5 Fe1 69.54(12) . . ?
C5 C4 C3 107.9(2) . . ?
C5 C4 Fe1 69.64(12) . . ?
C3 C4 Fe1 69.49(13) . . ?
C2 C3 C4 108.3(2) . . ?
C2 C3 Fe1 69.61(12) . . ?
C4 C3 Fe1 69.87(13) . . ?
C3 C2 C1 108.6(2) . . ?
C3 C2 Fe1 69.81(13) . . ?
C1 C2 Fe1 69.74(12) . . ?
C7 C6 C10 106.77(19) . . ?
C7 C6 P2 131.24(17) . . ?
C10 C6 P2 121.98(16) . . ?
C7 C6 Fe1 69.21(12) . . ?
C10 C6 Fe1 69.08(12) . . ?
P2 C6 Fe1 127.16(11) . . ?
C9 C10 C6 108.1(2) . . ?
C9 C10 Fe1 69.89(12) . . ?
C6 C10 Fe1 69.68(12) . . ?
C10 C9 C8 108.8(2) . . ?
C10 C9 Fe1 69.56(13) . . ?
C8 C9 Fe1 70.15(13) . . ?
C9 C8 C7 107.7(2) . . ?
C9 C8 Fe1 69.39(13) . . ?
C7 C8 Fe1 69.14(12) . . ?
C8 C7 C6 108.6(2) . . ?
C8 C7 Fe1 70.15(13) . . ?
C6 C7 Fe1 69.73(12) . . ?
C14 C11 C12 109.7(2) . . ?
C14 C11 C13 109.8(2) . . ?
C12 C11 C13 109.2(2) . . ?
C14 C11 P1 115.94(17) . . ?
C12 C11 P1 105.45(16) . . ?
C13 C11 P1 106.52(16) . . ?
C17 C15 C16 110.3(2) . . ?
C17 C15 C18 109.6(2) . . ?
C16 C15 C18 108.8(2) . . ?
C17 C15 P2 116.15(18) . . ?
C16 C15 P2 106.33(17) . . ?
C18 C15 P2 105.35(16) . . ?
C2 Fe1 C10 162.33(9) . . ?
C2 Fe1 C7 107.87(9) . . ?
C10 Fe1 C7 68.84(9) . . ?
C2 Fe1 C3 40.58(10) . . ?
C10 Fe1 C3 156.20(10) . . ?
C7 Fe1 C3 121.62(10) . . ?
C2 Fe1 C5 68.57(9) . . ?
C10 Fe1 C5 108.72(9) . . ?
C7 Fe1 C5 161.54(9) . . ?
C3 Fe1 C5 68.27(9) . . ?
C2 Fe1 C9 155.94(9) . . ?
C10 Fe1 C9 40.55(9) . . ?
C7 Fe1 C9 68.33(9) . . ?
C3 Fe1 C9 119.63(10) . . ?
C5 Fe1 C9 122.52(9) . . ?
C2 Fe1 C1 41.08(9) . . ?
C10 Fe1 C1 125.40(9) . . ?
C7 Fe1 C1 124.31(9) . . ?
C3 Fe1 C1 68.91(9) . . ?
C5 Fe1 C1 41.13(9) . . ?
C9 Fe1 C1 160.36(9) . . ?
C2 Fe1 C4 68.46(9) . . ?
C10 Fe1 C4 121.62(10) . . ?
C7 Fe1 C4 156.74(10) . . ?
C3 Fe1 C4 40.64(10) . . ?
C5 Fe1 C4 40.50(9) . . ?
C9 Fe1 C4 105.18(9) . . ?
C1 Fe1 C4 68.99(9) . . ?
C2 Fe1 C6 124.96(9) . . ?
C10 Fe1 C6 41.24(8) . . ?
C7 Fe1 C6 41.07(9) . . ?
C3 Fe1 C6 159.54(10) . . ?
C5 Fe1 C6 125.05(9) . . ?
C9 Fe1 C6 68.79(9) . . ?
C1 Fe1 C6 109.75(8) . . ?
C4 Fe1 C6 159.46(9) . . ?
C2 Fe1 C8 121.11(10) . . ?
C10 Fe1 C8 68.49(9) . . ?
C7 Fe1 C8 40.71(9) . . ?
C3 Fe1 C8 104.61(10) . . ?
C5 Fe1 C8 156.97(9) . . ?
C9 Fe1 C8 40.46(10) . . ?
C1 Fe1 C8 158.79(10) . . ?
C4 Fe1 C8 120.01(10) . . ?
C6 Fe1 C8 68.93(9) . . ?
C1 P1 C11 103.97(10) . . ?
C1 P1 Si1 101.00(7) . . ?
C11 P1 Si1 112.11(8) . . ?
C6 P2 C15 104.00(10) . . ?
C6 P2 Si1 100.43(7) . . ?
C15 P2 Si1 112.36(8) . . ?
P1 Si1 P2 100.22(3) . . ?
P1 Si1 I1 107.23(3) . . ?
P2 Si1 I1 106.87(3) . . ?
P1 Si1 I2 118.71(3) . . ?
P2 Si1 I2 118.73(3) . . ?
I1 Si1 I2 104.27(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
C2 C1 C5 C4 -0.4(2) . . . . ?
P1 C1 C5 C4 179.37(15) . . . . ?
Fe1 C1 C5 C4 59.05(15) . . . . ?
C2 C1 C5 Fe1 -59.48(14) . . . . ?
P1 C1 C5 Fe1 120.32(15) . . . . ?
C1 C5 C4 C3 0.3(2) . . . . ?
Fe1 C5 C4 C3 59.17(15) . . . . ?
C1 C5 C4 Fe1 -58.85(14) . . . . ?
C5 C4 C3 C2 -0.1(2) . . . . ?
Fe1 C4 C3 C2 59.17(15) . . . . ?
C5 C4 C3 Fe1 -59.26(15) . . . . ?
C4 C3 C2 C1 -0.2(2) . . . . ?
Fe1 C3 C2 C1 59.15(15) . . . . ?
C4 C3 C2 Fe1 -59.34(15) . . . . ?
C5 C1 C2 C3 0.4(2) . . . . ?
P1 C1 C2 C3 -179.39(17) . . . . ?
Fe1 C1 C2 C3 -59.20(15) . . . . ?
C5 C1 C2 Fe1 59.57(14) . . . . ?
P1 C1 C2 Fe1 -120.19(19) . . . . ?
C7 C6 C10 C9 -0.3(2) . . . . ?
P2 C6 C10 C9 178.89(15) . . . . ?
Fe1 C6 C10 C9 -59.53(15) . . . . ?
C7 C6 C10 Fe1 59.20(14) . . . . ?
P2 C6 C10 Fe1 -121.58(15) . . . . ?
C6 C10 C9 C8 0.1(2) . . . . ?
Fe1 C10 C9 C8 -59.33(15) . . . . ?
C6 C10 C9 Fe1 59.40(15) . . . . ?
C10 C9 C8 C7 0.2(2) . . . . ?
Fe1 C9 C8 C7 -58.73(15) . . . . ?
C10 C9 C8 Fe1 58.97(15) . . . . ?
C9 C8 C7 C6 -0.4(2) . . . . ?
Fe1 C8 C7 C6 -59.33(15) . . . . ?
C9 C8 C7 Fe1 58.89(15) . . . . ?
C10 C6 C7 C8 0.5(2) . . . . ?
P2 C6 C7 C8 -178.64(16) . . . . ?
Fe1 C6 C7 C8 59.59(15) . . . . ?
C10 C6 C7 Fe1 -59.12(14) . . . . ?
P2 C6 C7 Fe1 121.76(19) . . . . ?
C2 C1 P1 C11 -65.2(2) . . . . ?
C5 C1 P1 C11 115.09(17) . . . . ?
Fe1 C1 P1 C11 -159.30(13) . . . . ?
C2 C1 P1 Si1 51.2(2) . . . . ?
C5 C1 P1 Si1 -128.58(16) . . . . ?
Fe1 C1 P1 Si1 -42.98(14) . . . . ?
C14 C11 P1 C1 75.5(2) . . . . ?
C12 C11 P1 C1 -46.10(18) . . . . ?
C13 C11 P1 C1 -162.06(16) . . . . ?
C14 C11 P1 Si1 -32.8(2) . . . . ?
C12 C11 P1 Si1 -154.36(14) . . . . ?
C13 C11 P1 Si1 89.69(16) . . . . ?
C7 C6 P2 C15 63.7(2) . . . . ?
C10 C6 P2 C15 -115.32(18) . . . . ?
Fe1 C6 P2 C15 157.83(14) . . . . ?
C7 C6 P2 Si1 -52.7(2) . . . . ?
C10 C6 P2 Si1 128.28(16) . . . . ?
Fe1 C6 P2 Si1 41.43(14) . . . . ?
C17 C15 P2 C6 -72.4(2) . . . . ?
C16 C15 P2 C6 164.51(19) . . . . ?
C18 C15 P2 C6 49.1(2) . . . . ?
C17 C15 P2 Si1 35.3(2) . . . . ?
C16 C15 P2 Si1 -87.77(19) . . . . ?
C18 C15 P2 Si1 156.82(16) . . . . ?

_refine_diff_density_max         0.741
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.092

_shelxl_version_number           2014-1

