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

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

data_2014sun-05
_database_code_depnum_ccdc_archive 'CCDC 1040932'
_audit_update_record             
;
2014-12-24 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H50 Fe P4 S Si'
_chemical_formula_weight         650.58

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'
S S 0.1246 0.1234 '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/n

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

_cell_length_a                   12.4708(5)
_cell_length_b                   21.9336(7)
_cell_length_c                   12.7769(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.097(3)
_cell_angle_gamma                90.00
_cell_volume                     3374.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cubic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.753
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8519
_exptl_absorpt_correction_T_max  0.8702
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(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  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19120
_diffrn_reflns_av_R_equivalents  0.0118
_diffrn_reflns_av_sigmaI/netI    0.0122
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.89
_diffrn_reflns_theta_max         25.63
_reflns_number_total             6333
_reflns_number_gt                5582
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_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)+(0.0462P)²+0.2739P] 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         6333
_refine_ls_number_parameters     350
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0282
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0662
_refine_ls_wR_factor_gt          0.0649
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.983121(15) 0.159140(8) 0.733057(15) 0.02028(6) Uani 1 1 d . . .
S1 S 0.96925(3) 0.262325(15) 0.69110(3) 0.02678(9) Uani 1 1 d . . .
P1 P 0.91809(3) 0.184740(15) 0.87087(3) 0.01921(8) Uani 1 1 d . . .
P2 P 1.11052(3) 0.165548(19) 0.63963(3) 0.03285(10) Uani 1 1 d . . .
P3 P 0.82974(3) 0.138138(17) 0.59980(3) 0.02523(9) Uani 1 1 d . . .
P4 P 1.01797(3) 0.063471(17) 0.77786(3) 0.02721(9) Uani 1 1 d . . .
Si1 Si 1.02429(3) 0.411658(19) 0.71449(4) 0.03069(10) Uani 1 1 d . . .
C1 C 0.92865(10) 0.26762(6) 0.88898(11) 0.0216(3) Uani 1 1 d . . .
C2 C 0.95690(10) 0.30066(6) 0.80607(11) 0.0223(3) Uani 1 1 d . . .
C3 C 0.97344(11) 0.36492(6) 0.81564(12) 0.0253(3) Uani 1 1 d . . .
C4 C 0.95604(11) 0.39281(7) 0.90795(13) 0.0294(3) Uani 1 1 d . . .
H4 H 0.9650 0.4357 0.9155 0.035 Uiso 1 1 calc R . .
C5 C 0.92622(12) 0.36033(7) 0.98924(13) 0.0308(3) Uani 1 1 d . . .
H5 H 0.9147 0.3809 1.0508 0.037 Uiso 1 1 calc R . .
C6 C 0.91334(11) 0.29778(6) 0.97989(12) 0.0271(3) Uani 1 1 d . . .
H6 H 0.8939 0.2753 1.0358 0.033 Uiso 1 1 calc R . .
C7 C 0.91606(15) 0.42022(9) 0.58337(15) 0.0458(4) Uani 1 1 d . . .
H7A H 0.8942 0.3798 0.5522 0.069 Uiso 1 1 calc R . .
H7B H 0.9461 0.4443 0.5329 0.069 Uiso 1 1 calc R . .
H7C H 0.8511 0.4410 0.5961 0.069 Uiso 1 1 calc R . .
C8 C 1.15398(13) 0.38027(8) 0.68746(15) 0.0407(4) Uani 1 1 d . . .
H8A H 1.2001 0.3617 0.7538 0.061 Uiso 1 1 calc R . .
H8B H 1.1954 0.4133 0.6641 0.061 Uiso 1 1 calc R . .
H8C H 1.1345 0.3493 0.6303 0.061 Uiso 1 1 calc R . .
C9 C 1.05933(15) 0.48963(8) 0.77403(16) 0.0448(4) Uani 1 1 d . . .
H9A H 0.9920 0.5091 0.7841 0.067 Uiso 1 1 calc R . .
H9B H 1.0900 0.5144 0.7249 0.067 Uiso 1 1 calc R . .
H9C H 1.1143 0.4861 0.8442 0.067 Uiso 1 1 calc R . .
C10 C 0.98849(11) 0.16212(6) 1.01185(11) 0.0227(3) Uani 1 1 d . . .
C11 C 1.10358(11) 0.15624(6) 1.04200(12) 0.0259(3) Uani 1 1 d . . .
H11 H 1.1436 0.1599 0.9884 0.031 Uiso 1 1 calc R . .
C12 C 1.16099(12) 0.14520(7) 1.14880(13) 0.0319(3) Uani 1 1 d . . .
H12 H 1.2395 0.1411 1.1674 0.038 Uiso 1 1 calc R . .
C13 C 1.10472(14) 0.14010(7) 1.22819(13) 0.0341(3) Uani 1 1 d . . .
H13 H 1.1440 0.1320 1.3012 0.041 Uiso 1 1 calc R . .
C14 C 0.99055(14) 0.14689(7) 1.20025(13) 0.0320(3) Uani 1 1 d . . .
H14 H 0.9513 0.1440 1.2546 0.038 Uiso 1 1 calc R . .
C15 C 0.93302(12) 0.15782(6) 1.09402(12) 0.0269(3) Uani 1 1 d . . .
H15 H 0.8546 0.1625 1.0763 0.032 Uiso 1 1 calc R . .
C16 C 0.77119(11) 0.17046(6) 0.86575(11) 0.0222(3) Uani 1 1 d . . .
C17 C 0.73365(11) 0.11720(6) 0.90470(12) 0.0268(3) Uani 1 1 d . . .
H17 H 0.7860 0.0887 0.9446 0.032 Uiso 1 1 calc R . .
C18 C 0.62099(13) 0.10540(7) 0.88582(14) 0.0341(3) Uani 1 1 d . . .
H18 H 0.5967 0.0692 0.9136 0.041 Uiso 1 1 calc R . .
C19 C 0.54406(12) 0.14587(8) 0.82691(15) 0.0374(4) Uani 1 1 d . . .
H19 H 0.4669 0.1375 0.8133 0.045 Uiso 1 1 calc R . .
C20 C 0.57965(12) 0.19874(7) 0.78766(14) 0.0358(4) Uani 1 1 d . . .
H20 H 0.5269 0.2267 0.7469 0.043 Uiso 1 1 calc R . .
C21 C 0.69236(11) 0.21105(6) 0.80761(12) 0.0275(3) Uani 1 1 d . . .
H21 H 0.7160 0.2478 0.7811 0.033 Uiso 1 1 calc R . .
C22 C 1.23835(14) 0.20089(10) 0.71902(16) 0.0505(5) Uani 1 1 d . . .
H22A H 1.2210 0.2403 0.7468 0.076 Uiso 1 1 calc R . .
H22B H 1.2892 0.2071 0.6730 0.076 Uiso 1 1 calc R . .
H22C H 1.2735 0.1743 0.7799 0.076 Uiso 1 1 calc R . .
C23 C 1.16935(17) 0.09956(10) 0.58421(19) 0.0561(5) Uani 1 1 d . . .
H23A H 1.2011 0.0708 0.6428 0.084 Uiso 1 1 calc R . .
H23B H 1.2277 0.1135 0.5512 0.084 Uiso 1 1 calc R . .
H23C H 1.1106 0.0793 0.5292 0.084 Uiso 1 1 calc R . .
C24 C 1.08396(17) 0.21199(9) 0.51613(15) 0.0475(4) Uani 1 1 d . . .
H24A H 1.0280 0.1919 0.4582 0.071 Uiso 1 1 calc R . .
H24B H 1.1529 0.2166 0.4937 0.071 Uiso 1 1 calc R . .
H24C H 1.0568 0.2522 0.5305 0.071 Uiso 1 1 calc R . .
C25 C 0.73937(13) 0.20095(8) 0.53782(14) 0.0380(4) Uani 1 1 d . . .
H25A H 0.7107 0.2214 0.5931 0.057 Uiso 1 1 calc R . .
H25B H 0.6772 0.1850 0.4807 0.057 Uiso 1 1 calc R . .
H25C H 0.7817 0.2301 0.5063 0.057 Uiso 1 1 calc R . .
C26 C 0.72480(13) 0.08554(7) 0.62494(14) 0.0356(3) Uani 1 1 d . . .
H26A H 0.7586 0.0455 0.6451 0.053 Uiso 1 1 calc R . .
H26B H 0.6638 0.0817 0.5591 0.053 Uiso 1 1 calc R . .
H26C H 0.6960 0.1014 0.6840 0.053 Uiso 1 1 calc R . .
C27 C 0.84733(15) 0.10313(9) 0.47448(13) 0.0425(4) Uani 1 1 d . . .
H27A H 0.8852 0.1319 0.4375 0.064 Uiso 1 1 calc R . .
H27B H 0.7743 0.0930 0.4269 0.064 Uiso 1 1 calc R . .
H27C H 0.8918 0.0659 0.4924 0.064 Uiso 1 1 calc R . .
C28 C 0.99891(15) 0.00396(7) 0.67313(14) 0.0390(4) Uani 1 1 d . . .
H28A H 0.9194 -0.0022 0.6404 0.058 Uiso 1 1 calc R . .
H28B H 1.0322 -0.0342 0.7061 0.058 Uiso 1 1 calc R . .
H28C H 1.0350 0.0166 0.6171 0.058 Uiso 1 1 calc R . .
C29 C 1.15906(15) 0.04487(8) 0.85693(16) 0.0471(4) Uani 1 1 d . . .
H29A H 1.2129 0.0619 0.8211 0.071 Uiso 1 1 calc R . .
H29B H 1.1679 0.0005 0.8622 0.071 Uiso 1 1 calc R . .
H29C H 1.1719 0.0622 0.9298 0.071 Uiso 1 1 calc R . .
C30 C 0.94129(15) 0.02486(7) 0.86251(13) 0.0373(4) Uani 1 1 d . . .
H30A H 0.9555 0.0454 0.9329 0.056 Uiso 1 1 calc R . .
H30B H 0.9657 -0.0177 0.8733 0.056 Uiso 1 1 calc R . .
H30C H 0.8616 0.0262 0.8267 0.056 Uiso 1 1 calc R . .
H H 1.0792(14) 0.1733(8) 0.8180(14) 0.035(4) Uiso 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 P4 2.1886(4) . ?
Fe1 P1 2.1949(4) . ?
Fe1 P2 2.2265(4) . ?
Fe1 P3 2.2524(4) . ?
Fe1 S1 2.3219(4) . ?
Fe1 H 1.426(17) . ?
S1 C2 1.7338(14) . ?
P1 C1 1.8329(13) . ?
P1 C16 1.8428(13) . ?
P1 C10 1.8541(14) . ?
P2 C22 1.8245(19) . ?
P2 C24 1.8343(18) . ?
P2 C23 1.8453(18) . ?
P3 C25 1.8249(16) . ?
P3 C26 1.8345(16) . ?
P3 C27 1.8397(16) . ?
P4 C30 1.8276(16) . ?
P4 C29 1.8322(17) . ?
P4 C28 1.8398(16) . ?
Si1 C7 1.8670(18) . ?
Si1 C8 1.8708(17) . ?
Si1 C9 1.8766(18) . ?
Si1 C3 1.8841(15) . ?
C1 C6 1.392(2) . ?
C1 C2 1.4021(19) . ?
C2 C3 1.4252(19) . ?
C3 C4 1.395(2) . ?
C4 C5 1.388(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.383(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.392(2) . ?
C10 C15 1.403(2) . ?
C11 C12 1.387(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.380(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.383(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.381(2) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C21 1.3894(19) . ?
C16 C17 1.3974(19) . ?
C17 C18 1.387(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.378(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.382(2) . ?
C19 H19 0.9500 . ?
C20 C21 1.388(2) . ?
C20 H20 0.9500 . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
P4 Fe1 P1 97.187(15) . . ?
P4 Fe1 P2 94.586(16) . . ?
P1 Fe1 P2 151.447(17) . . ?
P4 Fe1 P3 94.205(15) . . ?
P1 Fe1 P3 103.902(15) . . ?
P2 Fe1 P3 101.054(17) . . ?
P4 Fe1 S1 173.072(16) . . ?
P1 Fe1 S1 85.122(13) . . ?
P2 Fe1 S1 80.524(15) . . ?
P3 Fe1 S1 91.564(15) . . ?
P4 Fe1 H 86.6(7) . . ?
P1 Fe1 H 75.3(7) . . ?
P2 Fe1 H 79.6(7) . . ?
P3 Fe1 H 179.0(7) . . ?
S1 Fe1 H 87.7(7) . . ?
C2 S1 Fe1 107.15(5) . . ?
C1 P1 C16 102.19(6) . . ?
C1 P1 C10 98.19(6) . . ?
C16 P1 C10 101.76(6) . . ?
C1 P1 Fe1 109.00(4) . . ?
C16 P1 Fe1 119.97(5) . . ?
C10 P1 Fe1 122.04(4) . . ?
C22 P2 C24 100.27(9) . . ?
C22 P2 C23 99.76(10) . . ?
C24 P2 C23 96.10(9) . . ?
C22 P2 Fe1 111.77(6) . . ?
C24 P2 Fe1 120.14(6) . . ?
C23 P2 Fe1 124.52(7) . . ?
C25 P3 C26 99.36(8) . . ?
C25 P3 C27 97.90(8) . . ?
C26 P3 C27 98.17(8) . . ?
C25 P3 Fe1 118.72(6) . . ?
C26 P3 Fe1 120.02(5) . . ?
C27 P3 Fe1 118.23(6) . . ?
C30 P4 C29 98.39(9) . . ?
C30 P4 C28 96.50(8) . . ?
C29 P4 C28 99.59(8) . . ?
C30 P4 Fe1 120.01(5) . . ?
C29 P4 Fe1 117.03(6) . . ?
C28 P4 Fe1 120.71(6) . . ?
C7 Si1 C8 109.22(9) . . ?
C7 Si1 C9 108.04(8) . . ?
C8 Si1 C9 106.80(8) . . ?
C7 Si1 C3 112.11(7) . . ?
C8 Si1 C3 112.83(7) . . ?
C9 Si1 C3 107.59(8) . . ?
C6 C1 C2 120.04(12) . . ?
C6 C1 P1 123.75(11) . . ?
C2 C1 P1 116.18(10) . . ?
C1 C2 C3 120.37(12) . . ?
C1 C2 S1 118.99(10) . . ?
C3 C2 S1 120.63(11) . . ?
C4 C3 C2 117.09(13) . . ?
C4 C3 Si1 119.71(11) . . ?
C2 C3 Si1 123.11(11) . . ?
C5 C4 C3 122.60(13) . . ?
C5 C4 H4 118.7 . . ?
C3 C4 H4 118.7 . . ?
C6 C5 C4 119.50(14) . . ?
C6 C5 H5 120.3 . . ?
C4 C5 H5 120.3 . . ?
C5 C6 C1 120.36(13) . . ?
C5 C6 H6 119.8 . . ?
C1 C6 H6 119.8 . . ?
Si1 C7 H7A 109.5 . . ?
Si1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
Si1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
Si1 C8 H8A 109.5 . . ?
Si1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
Si1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
Si1 C9 H9A 109.5 . . ?
Si1 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
Si1 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C15 117.43(13) . . ?
C11 C10 P1 119.14(11) . . ?
C15 C10 P1 122.96(11) . . ?
C12 C11 C10 121.28(14) . . ?
C12 C11 H11 119.4 . . ?
C10 C11 H11 119.4 . . ?
C13 C12 C11 120.41(14) . . ?
C13 C12 H12 119.8 . . ?
C11 C12 H12 119.8 . . ?
C12 C13 C14 119.21(14) . . ?
C12 C13 H13 120.4 . . ?
C14 C13 H13 120.4 . . ?
C15 C14 C13 120.58(14) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C14 C15 C10 121.07(14) . . ?
C14 C15 H15 119.5 . . ?
C10 C15 H15 119.5 . . ?
C21 C16 C17 118.03(12) . . ?
C21 C16 P1 117.94(10) . . ?
C17 C16 P1 123.48(10) . . ?
C18 C17 C16 120.83(14) . . ?
C18 C17 H17 119.6 . . ?
C16 C17 H17 119.6 . . ?
C19 C18 C17 120.30(14) . . ?
C19 C18 H18 119.9 . . ?
C17 C18 H18 119.9 . . ?
C18 C19 C20 119.68(14) . . ?
C18 C19 H19 120.2 . . ?
C20 C19 H19 120.2 . . ?
C19 C20 C21 120.15(15) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C16 121.01(14) . . ?
C20 C21 H21 119.5 . . ?
C16 C21 H21 119.5 . . ?
P2 C22 H22A 109.5 . . ?
P2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P2 C23 H23A 109.5 . . ?
P2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P2 C24 H24A 109.5 . . ?
P2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P3 C25 H25A 109.5 . . ?
P3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P3 C26 H26A 109.5 . . ?
P3 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P3 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P3 C27 H27A 109.5 . . ?
P3 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P3 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P4 C28 H28A 109.5 . . ?
P4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
P4 C29 H29A 109.5 . . ?
P4 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
P4 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
P4 C30 H30A 109.5 . . ?
P4 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
P4 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
P4 Fe1 S1 C2 -93.01(14) . . . . ?
P1 Fe1 S1 C2 16.78(5) . . . . ?
P2 Fe1 S1 C2 -138.45(5) . . . . ?
P3 Fe1 S1 C2 120.60(5) . . . . ?
P4 Fe1 P1 C1 158.74(5) . . . . ?
P2 Fe1 P1 C1 45.14(6) . . . . ?
P3 Fe1 P1 C1 -105.09(5) . . . . ?
S1 Fe1 P1 C1 -14.69(5) . . . . ?
P4 Fe1 P1 C16 -84.10(5) . . . . ?
P2 Fe1 P1 C16 162.30(6) . . . . ?
P3 Fe1 P1 C16 12.06(5) . . . . ?
S1 Fe1 P1 C16 102.47(5) . . . . ?
P4 Fe1 P1 C10 45.59(5) . . . . ?
P2 Fe1 P1 C10 -68.01(6) . . . . ?
P3 Fe1 P1 C10 141.75(5) . . . . ?
S1 Fe1 P1 C10 -127.84(5) . . . . ?
P4 Fe1 P2 C22 -99.14(8) . . . . ?
P1 Fe1 P2 C22 15.07(9) . . . . ?
P3 Fe1 P2 C22 165.66(8) . . . . ?
S1 Fe1 P2 C22 75.92(8) . . . . ?
P4 Fe1 P2 C24 143.87(8) . . . . ?
P1 Fe1 P2 C24 -101.92(8) . . . . ?
P3 Fe1 P2 C24 48.67(8) . . . . ?
S1 Fe1 P2 C24 -41.07(8) . . . . ?
P4 Fe1 P2 C23 20.61(10) . . . . ?
P1 Fe1 P2 C23 134.82(10) . . . . ?
P3 Fe1 P2 C23 -74.59(10) . . . . ?
S1 Fe1 P2 C23 -164.34(10) . . . . ?
P4 Fe1 P3 C25 169.57(7) . . . . ?
P1 Fe1 P3 C25 71.09(7) . . . . ?
P2 Fe1 P3 C25 -94.92(7) . . . . ?
S1 Fe1 P3 C25 -14.27(7) . . . . ?
P4 Fe1 P3 C26 47.51(6) . . . . ?
P1 Fe1 P3 C26 -50.97(6) . . . . ?
P2 Fe1 P3 C26 143.02(6) . . . . ?
S1 Fe1 P3 C26 -136.33(6) . . . . ?
P4 Fe1 P3 C27 -72.26(7) . . . . ?
P1 Fe1 P3 C27 -170.74(7) . . . . ?
P2 Fe1 P3 C27 23.25(7) . . . . ?
S1 Fe1 P3 C27 103.90(7) . . . . ?
P1 Fe1 P4 C30 25.03(7) . . . . ?
P2 Fe1 P4 C30 178.97(7) . . . . ?
P3 Fe1 P4 C30 -79.57(7) . . . . ?
S1 Fe1 P4 C30 134.13(14) . . . . ?
P1 Fe1 P4 C29 -93.91(7) . . . . ?
P2 Fe1 P4 C29 60.03(7) . . . . ?
P3 Fe1 P4 C29 161.49(7) . . . . ?
S1 Fe1 P4 C29 15.19(16) . . . . ?
P1 Fe1 P4 C28 144.72(7) . . . . ?
P2 Fe1 P4 C28 -61.35(7) . . . . ?
P3 Fe1 P4 C28 40.12(7) . . . . ?
S1 Fe1 P4 C28 -106.18(15) . . . . ?
C16 P1 C1 C6 63.87(13) . . . . ?
C10 P1 C1 C6 -40.12(13) . . . . ?
Fe1 P1 C1 C6 -168.18(10) . . . . ?
C16 P1 C1 C2 -117.93(10) . . . . ?
C10 P1 C1 C2 138.07(10) . . . . ?
Fe1 P1 C1 C2 10.02(11) . . . . ?
C6 C1 C2 C3 1.92(19) . . . . ?
P1 C1 C2 C3 -176.35(10) . . . . ?
C6 C1 C2 S1 -177.10(10) . . . . ?
P1 C1 C2 S1 4.63(14) . . . . ?
Fe1 S1 C2 C1 -16.15(11) . . . . ?
Fe1 S1 C2 C3 164.84(9) . . . . ?
C1 C2 C3 C4 -2.43(19) . . . . ?
S1 C2 C3 C4 176.58(10) . . . . ?
C1 C2 C3 Si1 174.17(10) . . . . ?
S1 C2 C3 Si1 -6.83(16) . . . . ?
C7 Si1 C3 C4 -111.33(13) . . . . ?
C8 Si1 C3 C4 124.85(12) . . . . ?
C9 Si1 C3 C4 7.32(13) . . . . ?
C7 Si1 C3 C2 72.16(14) . . . . ?
C8 Si1 C3 C2 -51.65(14) . . . . ?
C9 Si1 C3 C2 -169.19(11) . . . . ?
C2 C3 C4 C5 1.3(2) . . . . ?
Si1 C3 C4 C5 -175.37(11) . . . . ?
C3 C4 C5 C6 0.3(2) . . . . ?
C4 C5 C6 C1 -0.9(2) . . . . ?
C2 C1 C6 C5 -0.2(2) . . . . ?
P1 C1 C6 C5 177.91(11) . . . . ?
C1 P1 C10 C11 -86.86(11) . . . . ?
C16 P1 C10 C11 168.79(10) . . . . ?
Fe1 P1 C10 C11 31.70(12) . . . . ?
C1 P1 C10 C15 85.03(12) . . . . ?
C16 P1 C10 C15 -19.33(13) . . . . ?
Fe1 P1 C10 C15 -156.41(10) . . . . ?
C15 C10 C11 C12 1.4(2) . . . . ?
P1 C10 C11 C12 173.73(11) . . . . ?
C10 C11 C12 C13 -0.4(2) . . . . ?
C11 C12 C13 C14 -0.8(2) . . . . ?
C12 C13 C14 C15 0.9(2) . . . . ?
C13 C14 C15 C10 0.2(2) . . . . ?
C11 C10 C15 C14 -1.3(2) . . . . ?
P1 C10 C15 C14 -173.33(11) . . . . ?
C1 P1 C16 C21 41.24(12) . . . . ?
C10 P1 C16 C21 142.41(11) . . . . ?
Fe1 P1 C16 C21 -79.37(11) . . . . ?
C1 P1 C16 C17 -147.46(12) . . . . ?
C10 P1 C16 C17 -46.29(13) . . . . ?
Fe1 P1 C16 C17 91.93(12) . . . . ?
C21 C16 C17 C18 -0.1(2) . . . . ?
P1 C16 C17 C18 -171.36(12) . . . . ?
C16 C17 C18 C19 0.8(2) . . . . ?
C17 C18 C19 C20 -0.7(2) . . . . ?
C18 C19 C20 C21 -0.1(2) . . . . ?
C19 C20 C21 C16 0.8(2) . . . . ?
C17 C16 C21 C20 -0.8(2) . . . . ?
P1 C16 C21 C20 171.02(12) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.63
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.317
_refine_diff_density_min         -0.246
_refine_diff_density_rms         0.045
####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1062381'
_audit_update_record             
;
2015-04-29 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H44 Fe P4 S'
_chemical_formula_weight         592.42

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'
S S 0.1246 0.1234 '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                   9.1740(2)
_cell_length_b                   17.9628(3)
_cell_length_c                   36.5293(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     6019.7(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cubic
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2512
_exptl_absorpt_coefficient_mu    0.799
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8438
_exptl_absorpt_correction_T_max  0.8630
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(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 P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            54109
_diffrn_reflns_av_R_equivalents  0.1023
_diffrn_reflns_av_unetI/netI     0.0543
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -55
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         32.65
_reflns_number_total             10838
_reflns_number_gt                8494
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0929P)²+0.9374P] 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         10838
_refine_ls_number_parameters     311
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0498
_refine_ls_wR_factor_ref         0.1463
_refine_ls_wR_factor_gt          0.1325
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.014
_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
S1 S 0.04464(4) 0.18128(3) 0.073033(12) 0.02383(9) Uani 1 1 d . . .
Fe1 Fe 0.27144(2) 0.127938(14) 0.087216(7) 0.01959(7) Uani 1 1 d . . .
P1 P 0.17896(5) 0.01276(3) 0.080040(15) 0.02515(10) Uani 1 1 d . . .
P2 P 0.21446(5) 0.15832(3) 0.143393(13) 0.02103(9) Uani 1 1 d . . .
P3 P 0.49662(5) 0.09152(3) 0.096665(14) 0.02412(10) Uani 1 1 d . . .
P4 P 0.31694(5) 0.16647(3) 0.029966(13) 0.02278(10) Uani 1 1 d . . .
C1 C 0.11194(19) 0.09423(10) 0.17357(5) 0.0259(3) Uani 1 1 d . . .
C2 C 0.1792(2) 0.03014(12) 0.18716(6) 0.0321(4) Uani 1 1 d . . .
H2A H 0.2794 0.0217 0.1821 0.038 Uiso 1 1 calc R . .
C3 C 0.1023(3) -0.02159(14) 0.20795(7) 0.0408(5) Uani 1 1 d . . .
H3A H 0.1501 -0.0647 0.2171 0.049 Uiso 1 1 calc R . .
C4 C -0.0448(3) -0.01007(15) 0.21536(7) 0.0414(5) Uani 1 1 d . . .
H4A H -0.0977 -0.0451 0.2296 0.050 Uiso 1 1 calc R . .
C5 C -0.1136(2) 0.05264(14) 0.20190(6) 0.0362(4) Uani 1 1 d . . .
H5A H -0.2141 0.0606 0.2069 0.043 Uiso 1 1 calc R . .
C6 C -0.0364(2) 0.10442(12) 0.18098(6) 0.0302(4) Uani 1 1 d . . .
H6A H -0.0852 0.1471 0.1717 0.036 Uiso 1 1 calc R . .
C7 C 0.35308(19) 0.19679(10) 0.17498(5) 0.0242(3) Uani 1 1 d . . .
C8 C 0.4333(2) 0.25794(11) 0.16245(6) 0.0299(4) Uani 1 1 d . . .
H8A H 0.4121 0.2785 0.1391 0.036 Uiso 1 1 calc R . .
C9 C 0.5436(3) 0.28914(14) 0.18367(6) 0.0375(5) Uani 1 1 d . . .
H9A H 0.5968 0.3307 0.1747 0.045 Uiso 1 1 calc R . .
C10 C 0.5758(3) 0.25972(16) 0.21778(7) 0.0457(6) Uani 1 1 d . . .
H10A H 0.6529 0.2800 0.2320 0.055 Uiso 1 1 calc R . .
C11 C 0.4952(3) 0.20075(17) 0.23092(7) 0.0478(6) Uani 1 1 d . . .
H11A H 0.5158 0.1811 0.2545 0.057 Uiso 1 1 calc R . .
C12 C 0.3835(3) 0.16958(13) 0.20990(6) 0.0365(4) Uani 1 1 d . . .
H12A H 0.3277 0.1295 0.2195 0.044 Uiso 1 1 calc R . .
C13 C 0.08920(19) 0.23711(10) 0.14155(5) 0.0236(3) Uani 1 1 d . . .
C14 C 0.0614(2) 0.28500(10) 0.17093(5) 0.0266(3) Uani 1 1 d . . .
H14A H 0.1165 0.2799 0.1928 0.032 Uiso 1 1 calc R . .
C15 C -0.0451(2) 0.33981(11) 0.16875(6) 0.0275(3) Uani 1 1 d . . .
C16 C -0.1231(2) 0.34644(11) 0.13597(6) 0.0274(3) Uani 1 1 d . . .
H16A H -0.1957 0.3839 0.1339 0.033 Uiso 1 1 calc R . .
C17 C -0.09671(19) 0.29944(11) 0.10638(5) 0.0263(3) Uani 1 1 d . . .
H17A H -0.1512 0.3051 0.0845 0.032 Uiso 1 1 calc R . .
C18 C 0.01046(17) 0.24351(10) 0.10884(5) 0.0219(3) Uani 1 1 d . . .
C19 C -0.0750(3) 0.39016(13) 0.20105(6) 0.0363(4) Uani 1 1 d . . .
H19A H -0.0098 0.3770 0.2213 0.055 Uiso 1 1 calc R . .
H19B H -0.1765 0.3841 0.2089 0.055 Uiso 1 1 calc R . .
H19C H -0.0582 0.4421 0.1939 0.055 Uiso 1 1 calc R . .
C20 C 0.1751(3) -0.02475(13) 0.03346(7) 0.0402(5) Uani 1 1 d . . .
H20A H 0.1328 -0.0749 0.0338 0.060 Uiso 1 1 calc R . .
H20B H 0.2746 -0.0271 0.0238 0.060 Uiso 1 1 calc R . .
H20C H 0.1157 0.0076 0.0178 0.060 Uiso 1 1 calc R . .
C21 C 0.2547(3) -0.06908(13) 0.10358(8) 0.0410(5) Uani 1 1 d . . .
H21A H 0.1988 -0.1134 0.0968 0.061 Uiso 1 1 calc R . .
H21B H 0.2489 -0.0617 0.1301 0.061 Uiso 1 1 calc R . .
H21C H 0.3568 -0.0757 0.0964 0.061 Uiso 1 1 calc R . .
C22 C -0.0128(2) -0.00182(15) 0.09212(10) 0.0503(7) Uani 1 1 d . . .
H22A H -0.0391 -0.0540 0.0878 0.075 Uiso 1 1 calc R . .
H22B H -0.0744 0.0305 0.0770 0.075 Uiso 1 1 calc R . .
H22C H -0.0275 0.0102 0.1180 0.075 Uiso 1 1 calc R . .
C23 C 0.6359(2) 0.16460(12) 0.09473(7) 0.0348(4) Uani 1 1 d . . .
H23A H 0.7320 0.1427 0.0993 0.052 Uiso 1 1 calc R . .
H23B H 0.6152 0.2023 0.1134 0.052 Uiso 1 1 calc R . .
H23C H 0.6348 0.1879 0.0705 0.052 Uiso 1 1 calc R . .
C24 C 0.5509(2) 0.04861(13) 0.14020(6) 0.0352(4) Uani 1 1 d . . .
H24A H 0.6548 0.0361 0.1394 0.053 Uiso 1 1 calc R . .
H24B H 0.4939 0.0032 0.1442 0.053 Uiso 1 1 calc R . .
H24C H 0.5329 0.0836 0.1603 0.053 Uiso 1 1 calc R . .
C25 C 0.5770(2) 0.02051(12) 0.06599(6) 0.0326(4) Uani 1 1 d . . .
H25A H 0.6773 0.0101 0.0736 0.049 Uiso 1 1 calc R . .
H25B H 0.5769 0.0391 0.0408 0.049 Uiso 1 1 calc R . .
H25C H 0.5193 -0.0253 0.0673 0.049 Uiso 1 1 calc R . .
C26 C 0.1862(2) 0.14814(13) -0.00729(6) 0.0306(4) Uani 1 1 d . . .
H26A H 0.2239 0.1689 -0.0302 0.046 Uiso 1 1 calc R . .
H26B H 0.0925 0.1715 -0.0014 0.046 Uiso 1 1 calc R . .
H26C H 0.1727 0.0943 -0.0100 0.046 Uiso 1 1 calc R . .
C27 C 0.3275(2) 0.26817(11) 0.02801(6) 0.0312(4) Uani 1 1 d . . .
H27A H 0.3474 0.2839 0.0028 0.047 Uiso 1 1 calc R . .
H27B H 0.4061 0.2855 0.0441 0.047 Uiso 1 1 calc R . .
H27C H 0.2347 0.2896 0.0361 0.047 Uiso 1 1 calc R . .
C28 C 0.4823(2) 0.14524(14) 0.00296(6) 0.0335(4) Uani 1 1 d . . .
H28A H 0.4749 0.1688 -0.0212 0.050 Uiso 1 1 calc R . .
H28B H 0.4915 0.0912 0.0000 0.050 Uiso 1 1 calc R . .
H28C H 0.5683 0.1645 0.0158 0.050 Uiso 1 1 calc R . .
H100 H 0.326(4) 0.2037(17) 0.0927(9) 0.044(8) Uiso 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
S1 C18 1.7490(19) . ?
S1 Fe1 2.3485(5) . ?
Fe1 P2 2.1868(5) . ?
Fe1 P3 2.1943(5) . ?
Fe1 P4 2.2421(5) . ?
Fe1 P1 2.2513(5) . ?
Fe1 H100 1.47(3) . ?
P1 C20 1.830(2) . ?
P1 C22 1.833(2) . ?
P1 C21 1.840(2) . ?
P2 C13 1.8242(18) . ?
P2 C1 1.8506(18) . ?
P2 C7 1.8509(18) . ?
P3 C23 1.833(2) . ?
P3 C24 1.836(2) . ?
P3 C25 1.851(2) . ?
P4 C27 1.831(2) . ?
P4 C26 1.844(2) . ?
P4 C28 1.850(2) . ?
C1 C2 1.397(3) . ?
C1 C6 1.400(3) . ?
C2 C3 1.392(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.392(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.382(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.397(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.394(3) . ?
C7 C8 1.399(3) . ?
C8 C9 1.392(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.386(4) . ?
C9 H9A 0.9500 . ?
C10 C11 1.378(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.398(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C14 1.399(3) . ?
C13 C18 1.401(3) . ?
C14 C15 1.389(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.400(3) . ?
C15 C19 1.512(3) . ?
C16 C17 1.392(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.409(2) . ?
C17 H17A 0.9500 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C18 S1 Fe1 104.75(6) . . ?
P2 Fe1 P3 98.73(2) . . ?
P2 Fe1 P4 147.43(2) . . ?
P3 Fe1 P4 93.64(2) . . ?
P2 Fe1 P1 104.39(2) . . ?
P3 Fe1 P1 95.69(2) . . ?
P4 Fe1 P1 104.20(2) . . ?
P2 Fe1 S1 83.883(18) . . ?
P3 Fe1 S1 172.06(2) . . ?
P4 Fe1 S1 80.400(18) . . ?
P1 Fe1 S1 90.881(18) . . ?
P2 Fe1 H100 73.9(12) . . ?
P3 Fe1 H100 86.1(13) . . ?
P4 Fe1 H100 77.1(12) . . ?
P1 Fe1 H100 177.7(13) . . ?
S1 Fe1 H100 87.5(13) . . ?
C20 P1 C22 98.77(14) . . ?
C20 P1 C21 98.50(12) . . ?
C22 P1 C21 97.81(14) . . ?
C20 P1 Fe1 117.00(8) . . ?
C22 P1 Fe1 117.72(9) . . ?
C21 P1 Fe1 122.52(8) . . ?
C13 P2 C1 100.63(8) . . ?
C13 P2 C7 99.57(8) . . ?
C1 P2 C7 102.13(8) . . ?
C13 P2 Fe1 108.03(6) . . ?
C1 P2 Fe1 121.67(6) . . ?
C7 P2 Fe1 120.93(6) . . ?
C23 P3 C24 98.34(11) . . ?
C23 P3 C25 101.11(10) . . ?
C24 P3 C25 97.30(10) . . ?
C23 P3 Fe1 115.89(8) . . ?
C24 P3 Fe1 121.11(7) . . ?
C25 P3 Fe1 119.02(7) . . ?
C27 P4 C26 100.59(10) . . ?
C27 P4 C28 98.14(10) . . ?
C26 P4 C28 95.93(10) . . ?
C27 P4 Fe1 110.75(8) . . ?
C26 P4 Fe1 120.81(7) . . ?
C28 P4 Fe1 125.91(7) . . ?
C2 C1 C6 117.91(18) . . ?
C2 C1 P2 120.00(14) . . ?
C6 C1 P2 121.88(15) . . ?
C3 C2 C1 121.3(2) . . ?
C3 C2 H2A 119.3 . . ?
C1 C2 H2A 119.3 . . ?
C2 C3 C4 119.9(2) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C5 C4 C3 119.7(2) . . ?
C5 C4 H4A 120.2 . . ?
C3 C4 H4A 120.2 . . ?
C4 C5 C6 120.4(2) . . ?
C4 C5 H5A 119.8 . . ?
C6 C5 H5A 119.8 . . ?
C5 C6 C1 120.8(2) . . ?
C5 C6 H6A 119.6 . . ?
C1 C6 H6A 119.6 . . ?
C12 C7 C8 118.00(17) . . ?
C12 C7 P2 125.23(15) . . ?
C8 C7 P2 116.77(14) . . ?
C9 C8 C7 121.1(2) . . ?
C9 C8 H8A 119.5 . . ?
C7 C8 H8A 119.5 . . ?
C10 C9 C8 120.2(2) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C11 C10 C9 119.4(2) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 C12 120.7(2) . . ?
C10 C11 H11A 119.7 . . ?
C12 C11 H11A 119.7 . . ?
C7 C12 C11 120.6(2) . . ?
C7 C12 H12A 119.7 . . ?
C11 C12 H12A 119.7 . . ?
C14 C13 C18 120.66(16) . . ?
C14 C13 P2 124.29(14) . . ?
C18 C13 P2 114.84(13) . . ?
C15 C14 C13 121.33(18) . . ?
C15 C14 H14A 119.3 . . ?
C13 C14 H14A 119.3 . . ?
C14 C15 C16 117.94(17) . . ?
C14 C15 C19 120.48(19) . . ?
C16 C15 C19 121.58(18) . . ?
C17 C16 C15 121.57(17) . . ?
C17 C16 H16A 119.2 . . ?
C15 C16 H16A 119.2 . . ?
C16 C17 C18 120.28(17) . . ?
C16 C17 H17A 119.9 . . ?
C18 C17 H17A 119.9 . . ?
C13 C18 C17 118.22(16) . . ?
C13 C18 S1 119.53(13) . . ?
C17 C18 S1 122.23(14) . . ?
C15 C19 H19A 109.5 . . ?
C15 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C15 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
P1 C20 H20A 109.5 . . ?
P1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
P1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
P1 C21 H21A 109.5 . . ?
P1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
P1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C22 H22A 109.5 . . ?
P1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
P1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
P3 C23 H23A 109.5 . . ?
P3 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P3 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
P3 C24 H24A 109.5 . . ?
P3 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
P3 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
P3 C25 H25A 109.5 . . ?
P3 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P3 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
P4 C26 H26A 109.5 . . ?
P4 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
P4 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
P4 C27 H27A 109.5 . . ?
P4 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
P4 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
P4 C28 H28A 109.5 . . ?
P4 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
P4 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        32.65
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.749
_refine_diff_density_min         -1.235
_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_sun12_sqd
_database_code_depnum_ccdc_archive 'CCDC 1063006'
_audit_update_record             
;
2015-05-04 deposited with the CCDC.
2015-06-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H50 Fe P4 S Si'
_chemical_formula_weight         650.58

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'
S S 0.1246 0.1234 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   14.5546(4)
_cell_length_b                   15.9021(4)
_cell_length_c                   18.4277(5)
_cell_angle_alpha                65.960(2)
_cell_angle_beta                 71.351(2)
_cell_angle_gamma                73.805(2)
_cell_volume                     3635.75(17)
_cell_formula_units_Z            4
_cell_measurement_temperature    153(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1384
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      153(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 P4'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            60940
_diffrn_reflns_av_R_equivalents  0.0655
_diffrn_reflns_av_unetI/netI     0.0787
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.71
_diffrn_reflns_theta_max         30.24
_reflns_number_total             21117
_reflns_number_gt                13635
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0390P)²+0.0000P] 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         21117
_refine_ls_number_parameters     675
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   0.868
_refine_ls_restrained_S_all      0.868
_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 1.01082(2) 0.14233(2) 0.250609(17) 0.01990(6) Uani 1 1 d . . .
Fe2 Fe 0.61707(2) 0.73675(2) 0.263981(17) 0.02110(6) Uani 1 1 d . . .
S1 S 0.91765(4) 0.03869(4) 0.36167(3) 0.02665(10) Uani 1 1 d . . .
S2 S 0.72452(4) 0.66866(4) 0.16979(3) 0.02449(10) Uani 1 1 d . . .
P1 P 1.09617(4) 0.22991(4) 0.13607(4) 0.02871(12) Uani 1 1 d . . .
P2 P 1.08981(5) 0.15131(4) 0.33280(4) 0.03584(14) Uani 1 1 d . . .
P3 P 1.08877(4) 0.00841(4) 0.23008(4) 0.02584(11) Uani 1 1 d . . .
P4 P 0.87527(4) 0.24493(3) 0.26165(3) 0.01916(9) Uani 1 1 d . . .
P5 P 0.53827(4) 0.62121(4) 0.29000(4) 0.02874(12) Uani 1 1 d . . .
P6 P 0.55652(4) 0.85507(4) 0.16312(3) 0.02584(11) Uani 1 1 d . . .
P7 P 0.51703(4) 0.78384(4) 0.36309(3) 0.02729(11) Uani 1 1 d . . .
P8 P 0.74837(4) 0.77922(4) 0.26324(3) 0.02045(10) Uani 1 1 d . . .
Si1 Si 0.47138(5) 0.21747(5) 0.33004(4) 0.02998(13) Uani 1 1 d . . .
Si2 Si 1.15470(5) 0.62370(5) 0.22306(4) 0.03354(14) Uani 1 1 d . . .
C1 C 1.0881(2) 0.2203(2) 0.04242(14) 0.0408(6) Uani 1 1 d . . .
H1A H 1.1004 0.1542 0.0486 0.061 Uiso 1 1 calc R . .
H1B H 1.1373 0.2522 -0.0040 0.061 Uiso 1 1 calc R . .
H1C H 1.0221 0.2492 0.0327 0.061 Uiso 1 1 calc R . .
C2 C 1.0702(2) 0.35802(17) 0.10518(18) 0.0460(7) Uani 1 1 d . . .
H2A H 1.0716 0.3760 0.1497 0.069 Uiso 1 1 calc R . .
H2B H 1.0050 0.3817 0.0930 0.069 Uiso 1 1 calc R . .
H2C H 1.1201 0.3847 0.0563 0.069 Uiso 1 1 calc R . .
C3 C 1.23120(19) 0.2159(2) 0.11739(18) 0.0439(6) Uani 1 1 d . . .
H3A H 1.2476 0.2196 0.1635 0.066 Uiso 1 1 calc R . .
H3B H 1.2556 0.2656 0.0671 0.066 Uiso 1 1 calc R . .
H3C H 1.2620 0.1549 0.1118 0.066 Uiso 1 1 calc R . .
C4 C 1.2010(4) 0.0654(3) 0.3522(4) 0.113(2) Uani 1 1 d . . .
H4A H 1.2460 0.0638 0.3001 0.169 Uiso 1 1 calc R . .
H4B H 1.1832 0.0035 0.3852 0.169 Uiso 1 1 calc R . .
H4C H 1.2335 0.0830 0.3818 0.169 Uiso 1 1 calc R . .
C5 C 1.1369(2) 0.2581(2) 0.30875(17) 0.0451(6) Uani 1 1 d . . .
H5A H 1.0848 0.3126 0.2962 0.068 Uiso 1 1 calc R . .
H5B H 1.1932 0.2646 0.2614 0.068 Uiso 1 1 calc R . .
H5C H 1.1577 0.2540 0.3559 0.068 Uiso 1 1 calc R . .
C6 C 1.0222(3) 0.1386(3) 0.43820(18) 0.0742(12) Uani 1 1 d . . .
H6A H 0.9590 0.1814 0.4381 0.111 Uiso 1 1 calc R . .
H6B H 1.0609 0.1535 0.4649 0.111 Uiso 1 1 calc R . .
H6C H 1.0106 0.0742 0.4681 0.111 Uiso 1 1 calc R . .
C7 C 1.01653(19) -0.03289(17) 0.18996(17) 0.0378(5) Uani 1 1 d . . .
H7A H 0.9484 -0.0299 0.2223 0.057 Uiso 1 1 calc R . .
H7B H 1.0448 -0.0976 0.1933 0.057 Uiso 1 1 calc R . .
H7C H 1.0177 0.0068 0.1328 0.057 Uiso 1 1 calc R . .
C8 C 1.1170(2) -0.09823(17) 0.31665(17) 0.0407(6) Uani 1 1 d . . .
H8A H 1.1563 -0.0859 0.3444 0.061 Uiso 1 1 calc R . .
H8B H 1.1541 -0.1490 0.2962 0.061 Uiso 1 1 calc R . .
H8C H 1.0554 -0.1163 0.3552 0.061 Uiso 1 1 calc R . .
C9 C 1.20881(19) -0.00530(19) 0.15839(17) 0.0413(6) Uani 1 1 d . . .
H9A H 1.2575 0.0145 0.1717 0.062 Uiso 1 1 calc R . .
H9B H 1.2028 0.0333 0.1024 0.062 Uiso 1 1 calc R . .
H9C H 1.2300 -0.0710 0.1629 0.062 Uiso 1 1 calc R . .
C10 C 0.85167(16) 0.31537(14) 0.32688(12) 0.0226(4) Uani 1 1 d . . .
C11 C 0.7964(2) 0.28633(17) 0.40737(14) 0.0368(6) Uani 1 1 d . . .
H11A H 0.7625 0.2355 0.4265 0.044 Uiso 1 1 calc R . .
C12 C 0.7909(2) 0.3314(2) 0.45962(15) 0.0473(7) Uani 1 1 d . . .
H12A H 0.7547 0.3098 0.5148 0.057 Uiso 1 1 calc R . .
C13 C 0.8372(2) 0.40699(18) 0.43267(15) 0.0408(6) Uani 1 1 d . . .
H13A H 0.8329 0.4373 0.4689 0.049 Uiso 1 1 calc R . .
C14 C 0.88987(19) 0.43842(16) 0.35252(14) 0.0333(5) Uani 1 1 d . . .
H14A H 0.9204 0.4917 0.3330 0.040 Uiso 1 1 calc R . .
C15 C 0.89817(17) 0.39188(15) 0.30048(13) 0.0265(4) Uani 1 1 d . . .
H15A H 0.9363 0.4127 0.2459 0.032 Uiso 1 1 calc R . .
C16 C 0.83110(15) 0.33018(14) 0.17051(12) 0.0215(4) Uani 1 1 d . . .
C17 C 0.83235(17) 0.29495(15) 0.11172(12) 0.0261(4) Uani 1 1 d . . .
H17A H 0.8579 0.2309 0.1190 0.031 Uiso 1 1 calc R . .
C18 C 0.79653(19) 0.35275(17) 0.04270(14) 0.0338(5) Uani 1 1 d . . .
H18A H 0.7970 0.3278 0.0036 0.041 Uiso 1 1 calc R . .
C19 C 0.7602(2) 0.44629(16) 0.03084(14) 0.0358(5) Uani 1 1 d . . .
H19A H 0.7368 0.4859 -0.0167 0.043 Uiso 1 1 calc R . .
C20 C 0.75809(18) 0.48206(16) 0.08869(14) 0.0309(5) Uani 1 1 d . . .
H20A H 0.7330 0.5463 0.0808 0.037 Uiso 1 1 calc R . .
C21 C 0.79264(16) 0.42411(14) 0.15831(13) 0.0248(4) Uani 1 1 d . . .
H21A H 0.7899 0.4490 0.1980 0.030 Uiso 1 1 calc R . .
C22 C 0.77129(15) 0.18161(14) 0.31171(12) 0.0209(4) Uani 1 1 d . . .
C23 C 0.67445(15) 0.22087(14) 0.30592(12) 0.0239(4) Uani 1 1 d . . .
H23A H 0.6599 0.2845 0.2728 0.029 Uiso 1 1 calc R . .
C24 C 0.59783(16) 0.16886(15) 0.34777(13) 0.0261(4) Uani 1 1 d . . .
C25 C 0.62326(16) 0.07617(15) 0.39832(13) 0.0276(4) Uani 1 1 d . . .
H25A H 0.5727 0.0397 0.4290 0.033 Uiso 1 1 calc R . .
C26 C 0.71883(16) 0.03597(15) 0.40518(12) 0.0254(4) Uani 1 1 d . . .
H26A H 0.7328 -0.0267 0.4406 0.030 Uiso 1 1 calc R . .
C27 C 0.79540(15) 0.08788(14) 0.35966(12) 0.0221(4) Uani 1 1 d . . .
C28 C 0.4612(3) 0.1887(3) 0.2451(2) 0.0813(13) Uani 1 1 d . . .
H28A H 0.4754 0.1207 0.2590 0.122 Uiso 1 1 calc R . .
H28B H 0.5085 0.2175 0.1950 0.122 Uiso 1 1 calc R . .
H28C H 0.3943 0.2128 0.2364 0.122 Uiso 1 1 calc R . .
C29 C 0.4449(3) 0.3458(2) 0.3064(3) 0.0850(14) Uani 1 1 d . . .
H29A H 0.4933 0.3752 0.2575 0.128 Uiso 1 1 calc R . .
H29B H 0.4487 0.3592 0.3527 0.128 Uiso 1 1 calc R . .
H29C H 0.3787 0.3709 0.2965 0.128 Uiso 1 1 calc R . .
C30 C 0.3787(2) 0.1636(3) 0.42294(18) 0.0568(8) Uani 1 1 d . . .
H30A H 0.3918 0.0957 0.4362 0.085 Uiso 1 1 calc R . .
H30B H 0.3126 0.1891 0.4127 0.085 Uiso 1 1 calc R . .
H30C H 0.3827 0.1775 0.4688 0.085 Uiso 1 1 calc R . .
C31 C 0.6024(2) 0.50705(17) 0.34505(17) 0.0412(6) Uani 1 1 d . . .
H31A H 0.6151 0.5097 0.3931 0.062 Uiso 1 1 calc R . .
H31B H 0.6650 0.4908 0.3090 0.062 Uiso 1 1 calc R . .
H31C H 0.5613 0.4596 0.3625 0.062 Uiso 1 1 calc R . .
C32 C 0.5232(2) 0.59848(18) 0.20440(17) 0.0410(6) Uani 1 1 d . . .
H32A H 0.4891 0.6554 0.1694 0.061 Uiso 1 1 calc R . .
H32B H 0.4844 0.5484 0.2259 0.061 Uiso 1 1 calc R . .
H32C H 0.5881 0.5795 0.1724 0.061 Uiso 1 1 calc R . .
C33 C 0.4118(2) 0.6094(2) 0.3531(2) 0.0492(7) Uani 1 1 d . . .
H33A H 0.3662 0.6664 0.3315 0.074 Uiso 1 1 calc R . .
H33B H 0.4096 0.5997 0.4097 0.074 Uiso 1 1 calc R . .
H33C H 0.3926 0.5558 0.3516 0.074 Uiso 1 1 calc R . .
C34 C 0.4439(2) 0.84578(18) 0.14411(18) 0.0421(6) Uani 1 1 d . . .
H34A H 0.3934 0.8319 0.1954 0.063 Uiso 1 1 calc R . .
H34B H 0.4583 0.7954 0.1223 0.063 Uiso 1 1 calc R . .
H34C H 0.4202 0.9050 0.1044 0.063 Uiso 1 1 calc R . .
C35 C 0.5217(2) 0.97495(17) 0.16421(17) 0.0428(6) Uani 1 1 d . . .
H35A H 0.4796 0.9747 0.2177 0.064 Uiso 1 1 calc R . .
H35B H 0.4859 1.0145 0.1216 0.064 Uiso 1 1 calc R . .
H35C H 0.5812 0.9995 0.1539 0.064 Uiso 1 1 calc R . .
C36 C 0.6319(2) 0.8801(2) 0.05875(15) 0.0506(7) Uani 1 1 d . . .
H36A H 0.6972 0.8875 0.0571 0.076 Uiso 1 1 calc R . .
H36B H 0.6004 0.9379 0.0225 0.076 Uiso 1 1 calc R . .
H36C H 0.6385 0.8283 0.0405 0.076 Uiso 1 1 calc R . .
C37 C 0.53865(19) 0.88101(18) 0.38168(15) 0.0365(5) Uani 1 1 d . . .
H37A H 0.5452 0.9351 0.3308 0.055 Uiso 1 1 calc R . .
H37B H 0.5992 0.8620 0.4010 0.055 Uiso 1 1 calc R . .
H37C H 0.4830 0.8978 0.4232 0.055 Uiso 1 1 calc R . .
C38 C 0.5087(2) 0.6978(2) 0.46706(15) 0.0426(6) Uani 1 1 d . . .
H38A H 0.4969 0.6392 0.4687 0.064 Uiso 1 1 calc R . .
H38B H 0.4542 0.7219 0.5051 0.064 Uiso 1 1 calc R . .
H38C H 0.5704 0.6862 0.4830 0.064 Uiso 1 1 calc R . .
C39 C 0.38530(18) 0.82686(18) 0.36421(16) 0.0374(5) Uani 1 1 d . . .
H39A H 0.3783 0.8746 0.3111 0.056 Uiso 1 1 calc R . .
H39B H 0.3540 0.8541 0.4072 0.056 Uiso 1 1 calc R . .
H39C H 0.3535 0.7748 0.3749 0.056 Uiso 1 1 calc R . .
C40 C 0.77743(15) 0.89760(14) 0.19808(12) 0.0231(4) Uani 1 1 d . . .
C41 C 0.73661(17) 0.97593(15) 0.22167(14) 0.0292(4) Uani 1 1 d . . .
H41A H 0.6984 0.9681 0.2758 0.035 Uiso 1 1 calc R . .
C42 C 0.75102(19) 1.06502(16) 0.16734(16) 0.0358(5) Uani 1 1 d . . .
H42A H 0.7240 1.1172 0.1849 0.043 Uiso 1 1 calc R . .
C43 C 0.8043(2) 1.07803(17) 0.08826(15) 0.0390(6) Uani 1 1 d . . .
H43A H 0.8126 1.1392 0.0507 0.047 Uiso 1 1 calc R . .
C44 C 0.8457(2) 1.00151(18) 0.06374(15) 0.0411(6) Uani 1 1 d . . .
H44A H 0.8831 1.0104 0.0093 0.049 Uiso 1 1 calc R . .
C45 C 0.83322(18) 0.91179(15) 0.11789(13) 0.0304(5) Uani 1 1 d . . .
H45A H 0.8627 0.8598 0.1003 0.037 Uiso 1 1 calc R . .
C46 C 0.78180(16) 0.75566(15) 0.35965(12) 0.0249(4) Uani 1 1 d . . .
C47 C 0.82929(17) 0.81370(17) 0.36991(13) 0.0297(5) Uani 1 1 d . . .
H47A H 0.8341 0.8747 0.3307 0.036 Uiso 1 1 calc R . .
C48 C 0.8697(2) 0.78274(19) 0.43736(15) 0.0391(6) Uani 1 1 d . . .
H48A H 0.9023 0.8227 0.4435 0.047 Uiso 1 1 calc R . .
C49 C 0.8629(2) 0.69536(19) 0.49488(16) 0.0431(6) Uani 1 1 d . . .
H49A H 0.8914 0.6746 0.5403 0.052 Uiso 1 1 calc R . .
C50 C 0.8142(2) 0.63718(18) 0.48667(16) 0.0426(6) Uani 1 1 d . . .
H50A H 0.8080 0.5770 0.5271 0.051 Uiso 1 1 calc R . .
C51 C 0.7746(2) 0.66732(16) 0.41926(14) 0.0341(5) Uani 1 1 d . . .
H51A H 0.7420 0.6270 0.4136 0.041 Uiso 1 1 calc R . .
C52 C 0.85760(15) 0.70639(13) 0.22257(12) 0.0215(4) Uani 1 1 d . . .
C53 C 0.95167(16) 0.69682(15) 0.23243(13) 0.0260(4) Uani 1 1 d . . .
H53A H 0.9605 0.7297 0.2621 0.031 Uiso 1 1 calc R . .
C54 C 1.03318(16) 0.64060(15) 0.20027(13) 0.0261(4) Uani 1 1 d . . .
C55 C 1.01662(16) 0.59552(14) 0.15482(13) 0.0260(4) Uani 1 1 d . . .
H55A H 1.0706 0.5575 0.1312 0.031 Uiso 1 1 calc R . .
C56 C 0.92475(16) 0.60477(14) 0.14360(12) 0.0236(4) Uani 1 1 d . . .
H56A H 0.9167 0.5744 0.1116 0.028 Uiso 1 1 calc R . .
C57 C 0.84256(15) 0.65885(14) 0.17905(12) 0.0220(4) Uani 1 1 d . . .
C58 C 1.2205(2) 0.7239(2) 0.1541(2) 0.0517(7) Uani 1 1 d . . .
H58A H 1.1800 0.7819 0.1611 0.078 Uiso 1 1 calc R . .
H58B H 1.2327 0.7288 0.0972 0.078 Uiso 1 1 calc R . .
H58C H 1.2834 0.7136 0.1679 0.078 Uiso 1 1 calc R . .
C59 C 1.2337(3) 0.5151(2) 0.2081(3) 0.0683(10) Uani 1 1 d . . .
H59A H 1.2973 0.5066 0.2201 0.102 Uiso 1 1 calc R . .
H59B H 1.2442 0.5201 0.1513 0.102 Uiso 1 1 calc R . .
H59C H 1.2013 0.4614 0.2449 0.102 Uiso 1 1 calc R . .
C60 C 1.1327(3) 0.6164(3) 0.33103(19) 0.0649(10) Uani 1 1 d . . .
H60A H 1.0909 0.6741 0.3378 0.097 Uiso 1 1 calc R . .
H60B H 1.1958 0.6082 0.3437 0.097 Uiso 1 1 calc R . .
H60C H 1.0999 0.5630 0.3682 0.097 Uiso 1 1 calc R . .
H71 H 0.963(2) 0.1393(18) 0.1985(15) 0.035(7) Uiso 1 1 d . . .
H70 H 0.655(2) 0.6626(18) 0.3277(15) 0.036(7) Uiso 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 P4 2.1939(6) . ?
Fe1 P1 2.1980(6) . ?
Fe1 P3 2.2361(6) . ?
Fe1 P2 2.2400(6) . ?
Fe1 S1 2.3382(6) . ?
Fe1 H71 1.38(2) . ?
Fe2 P8 2.1918(6) . ?
Fe2 P7 2.1958(6) . ?
Fe2 P5 2.2423(6) . ?
Fe2 P6 2.2460(6) . ?
Fe2 S2 2.3412(6) . ?
Fe2 H70 1.41(3) . ?
S1 C27 1.738(2) . ?
S2 C57 1.738(2) . ?
P1 C1 1.836(2) . ?
P1 C2 1.839(3) . ?
P1 C3 1.848(3) . ?
P2 C6 1.830(4) . ?
P2 C4 1.831(3) . ?
P2 C5 1.842(3) . ?
P3 C7 1.833(2) . ?
P3 C9 1.842(3) . ?
P3 C8 1.848(3) . ?
P4 C22 1.8318(19) . ?
P4 C16 1.850(2) . ?
P4 C10 1.8536(19) . ?
P5 C31 1.832(3) . ?
P5 C32 1.843(2) . ?
P5 C33 1.850(3) . ?
P6 C36 1.825(3) . ?
P6 C34 1.837(2) . ?
P6 C35 1.838(2) . ?
P7 C38 1.835(3) . ?
P7 C37 1.837(2) . ?
P7 C39 1.844(3) . ?
P8 C52 1.830(2) . ?
P8 C40 1.855(2) . ?
P8 C46 1.855(2) . ?
Si1 C29 1.857(3) . ?
Si1 C28 1.858(3) . ?
Si1 C30 1.860(3) . ?
Si1 C24 1.865(2) . ?
Si2 C59 1.859(3) . ?
Si2 C54 1.869(2) . ?
Si2 C58 1.870(3) . ?
Si2 C60 1.871(3) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C15 1.393(3) . ?
C10 C11 1.395(3) . ?
C11 C12 1.388(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.377(4) . ?
C12 H12A 0.9500 . ?
C13 C14 1.381(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.392(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C16 C21 1.391(3) . ?
C16 C17 1.401(3) . ?
C17 C18 1.392(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.382(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.387(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.393(3) . ?
C20 H20A 0.9500 . ?
C21 H21A 0.9500 . ?
C22 C23 1.392(3) . ?
C22 C27 1.400(3) . ?
C23 C24 1.403(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.405(3) . ?
C25 C26 1.382(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.406(3) . ?
C26 H26A 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
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 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 C45 1.399(3) . ?
C40 C41 1.399(3) . ?
C41 C42 1.389(3) . ?
C41 H41A 0.9500 . ?
C42 C43 1.374(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.383(4) . ?
C43 H43A 0.9500 . ?
C44 C45 1.390(3) . ?
C44 H44A 0.9500 . ?
C45 H45A 0.9500 . ?
C46 C51 1.394(3) . ?
C46 C47 1.395(3) . ?
C47 C48 1.393(3) . ?
C47 H47A 0.9500 . ?
C48 C49 1.369(4) . ?
C48 H48A 0.9500 . ?
C49 C50 1.390(4) . ?
C49 H49A 0.9500 . ?
C50 C51 1.386(3) . ?
C50 H50A 0.9500 . ?
C51 H51A 0.9500 . ?
C52 C53 1.397(3) . ?
C52 C57 1.400(3) . ?
C53 C54 1.396(3) . ?
C53 H53A 0.9500 . ?
C54 C55 1.410(3) . ?
C55 C56 1.376(3) . ?
C55 H55A 0.9500 . ?
C56 C57 1.408(3) . ?
C56 H56A 0.9500 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 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
P4 Fe1 P1 98.16(2) . . ?
P4 Fe1 P3 149.27(2) . . ?
P1 Fe1 P3 94.14(2) . . ?
P4 Fe1 P2 103.47(2) . . ?
P1 Fe1 P2 95.96(3) . . ?
P3 Fe1 P2 103.11(2) . . ?
P4 Fe1 S1 83.99(2) . . ?
P1 Fe1 S1 172.13(2) . . ?
P3 Fe1 S1 80.46(2) . . ?
P2 Fe1 S1 90.87(2) . . ?
P4 Fe1 H71 75.9(11) . . ?
P1 Fe1 H71 82.7(11) . . ?
P3 Fe1 H71 77.9(11) . . ?
P2 Fe1 H71 178.4(11) . . ?
S1 Fe1 H71 90.6(11) . . ?
P8 Fe2 P7 96.64(2) . . ?
P8 Fe2 P5 148.60(3) . . ?
P7 Fe2 P5 95.10(2) . . ?
P8 Fe2 P6 104.17(2) . . ?
P7 Fe2 P6 95.43(2) . . ?
P5 Fe2 P6 103.58(2) . . ?
P8 Fe2 S2 84.86(2) . . ?
P7 Fe2 S2 173.23(3) . . ?
P5 Fe2 S2 80.43(2) . . ?
P6 Fe2 S2 90.58(2) . . ?
P8 Fe2 H70 75.8(10) . . ?
P7 Fe2 H70 84.3(11) . . ?
P5 Fe2 H70 76.5(10) . . ?
P6 Fe2 H70 179.7(12) . . ?
S2 Fe2 H70 89.7(11) . . ?
C27 S1 Fe1 105.68(7) . . ?
C57 S2 Fe2 106.26(7) . . ?
C1 P1 C2 98.56(13) . . ?
C1 P1 C3 99.73(13) . . ?
C2 P1 C3 96.97(13) . . ?
C1 P1 Fe1 115.38(9) . . ?
C2 P1 Fe1 121.02(9) . . ?
C3 P1 Fe1 120.74(10) . . ?
C6 P2 C4 99.5(2) . . ?
C6 P2 C5 97.43(14) . . ?
C4 P2 C5 98.88(17) . . ?
C6 P2 Fe1 117.68(12) . . ?
C4 P2 Fe1 118.04(11) . . ?
C5 P2 Fe1 120.95(9) . . ?
C7 P3 C9 98.91(12) . . ?
C7 P3 C8 100.62(12) . . ?
C9 P3 C8 96.47(13) . . ?
C7 P3 Fe1 111.52(8) . . ?
C9 P3 Fe1 124.44(9) . . ?
C8 P3 Fe1 120.53(9) . . ?
C22 P4 C16 98.68(9) . . ?
C22 P4 C10 100.70(9) . . ?
C16 P4 C10 103.07(9) . . ?
C22 P4 Fe1 108.05(7) . . ?
C16 P4 Fe1 121.39(7) . . ?
C10 P4 Fe1 120.90(7) . . ?
C31 P5 C32 101.21(12) . . ?
C31 P5 C33 98.50(14) . . ?
C32 P5 C33 96.24(13) . . ?
C31 P5 Fe2 111.59(8) . . ?
C32 P5 Fe2 119.62(9) . . ?
C33 P5 Fe2 125.37(9) . . ?
C36 P6 C34 97.98(14) . . ?
C36 P6 C35 98.24(14) . . ?
C34 P6 C35 99.15(13) . . ?
C36 P6 Fe2 118.39(10) . . ?
C34 P6 Fe2 117.57(9) . . ?
C35 P6 Fe2 121.05(8) . . ?
C38 P7 C37 98.09(12) . . ?
C38 P7 C39 100.35(12) . . ?
C37 P7 C39 96.86(12) . . ?
C38 P7 Fe2 116.30(9) . . ?
C37 P7 Fe2 120.40(8) . . ?
C39 P7 Fe2 120.41(8) . . ?
C52 P8 C40 100.69(9) . . ?
C52 P8 C46 96.51(9) . . ?
C40 P8 C46 103.82(9) . . ?
C52 P8 Fe2 108.66(6) . . ?
C40 P8 Fe2 121.13(7) . . ?
C46 P8 Fe2 121.40(7) . . ?
C29 Si1 C28 111.0(2) . . ?
C29 Si1 C30 108.5(2) . . ?
C28 Si1 C30 107.85(17) . . ?
C29 Si1 C24 110.05(13) . . ?
C28 Si1 C24 109.18(14) . . ?
C30 Si1 C24 110.20(12) . . ?
C59 Si2 C54 109.81(12) . . ?
C59 Si2 C58 108.22(17) . . ?
C54 Si2 C58 111.29(12) . . ?
C59 Si2 C60 110.62(18) . . ?
C54 Si2 C60 108.55(13) . . ?
C58 Si2 C60 108.36(15) . . ?
P1 C1 H1A 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
P1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
P1 C2 H2A 109.5 . . ?
P1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
P1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
P1 C3 H3A 109.5 . . ?
P1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
P1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
P2 C4 H4A 109.5 . . ?
P2 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
P2 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
P2 C5 H5A 109.5 . . ?
P2 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
P2 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
P2 C6 H6A 109.5 . . ?
P2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
P2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
P3 C7 H7A 109.5 . . ?
P3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
P3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
P3 C8 H8A 109.5 . . ?
P3 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
P3 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
P3 C9 H9A 109.5 . . ?
P3 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
P3 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C15 C10 C11 118.07(18) . . ?
C15 C10 P4 120.94(15) . . ?
C11 C10 P4 120.54(15) . . ?
C12 C11 C10 120.3(2) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C13 C12 C11 121.0(2) . . ?
C13 C12 H12A 119.5 . . ?
C11 C12 H12A 119.5 . . ?
C12 C13 C14 119.5(2) . . ?
C12 C13 H13A 120.2 . . ?
C14 C13 H13A 120.2 . . ?
C13 C14 C15 119.8(2) . . ?
C13 C14 H14A 120.1 . . ?
C15 C14 H14A 120.1 . . ?
C14 C15 C10 121.3(2) . . ?
C14 C15 H15A 119.4 . . ?
C10 C15 H15A 119.4 . . ?
C21 C16 C17 118.28(19) . . ?
C21 C16 P4 125.21(15) . . ?
C17 C16 P4 116.43(16) . . ?
C18 C17 C16 120.7(2) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C19 C18 C17 120.2(2) . . ?
C19 C18 H18A 119.9 . . ?
C17 C18 H18A 119.9 . . ?
C18 C19 C20 119.7(2) . . ?
C18 C19 H19A 120.1 . . ?
C20 C19 H19A 120.1 . . ?
C19 C20 C21 120.2(2) . . ?
C19 C20 H20A 119.9 . . ?
C21 C20 H20A 119.9 . . ?
C16 C21 C20 120.86(19) . . ?
C16 C21 H21A 119.6 . . ?
C20 C21 H21A 119.6 . . ?
C23 C22 C27 120.63(18) . . ?
C23 C22 P4 124.72(15) . . ?
C27 C22 P4 114.64(15) . . ?
C22 C23 C24 121.72(19) . . ?
C22 C23 H23A 119.1 . . ?
C24 C23 H23A 119.1 . . ?
C23 C24 C25 116.5(2) . . ?
C23 C24 Si1 121.36(16) . . ?
C25 C24 Si1 121.93(15) . . ?
C26 C25 C24 122.65(19) . . ?
C26 C25 H25A 118.7 . . ?
C24 C25 H25A 118.7 . . ?
C25 C26 C27 119.96(19) . . ?
C25 C26 H26A 120.0 . . ?
C27 C26 H26A 120.0 . . ?
C22 C27 C26 118.39(19) . . ?
C22 C27 S1 119.81(15) . . ?
C26 C27 S1 121.80(16) . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
P5 C31 H31A 109.5 . . ?
P5 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P5 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P5 C32 H32A 109.5 . . ?
P5 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P5 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
P5 C33 H33A 109.5 . . ?
P5 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
P5 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
P6 C34 H34A 109.5 . . ?
P6 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
P6 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P6 C35 H35A 109.5 . . ?
P6 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P6 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P6 C36 H36A 109.5 . . ?
P6 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
P6 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
P7 C37 H37A 109.5 . . ?
P7 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
P7 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
P7 C38 H38A 109.5 . . ?
P7 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
P7 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
P7 C39 H39A 109.5 . . ?
P7 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
P7 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C45 C40 C41 117.89(19) . . ?
C45 C40 P8 118.55(15) . . ?
C41 C40 P8 123.10(16) . . ?
C42 C41 C40 121.1(2) . . ?
C42 C41 H41A 119.4 . . ?
C40 C41 H41A 119.4 . . ?
C43 C42 C41 120.3(2) . . ?
C43 C42 H42A 119.9 . . ?
C41 C42 H42A 119.9 . . ?
C42 C43 C44 119.5(2) . . ?
C42 C43 H43A 120.2 . . ?
C44 C43 H43A 120.2 . . ?
C43 C44 C45 120.8(2) . . ?
C43 C44 H44A 119.6 . . ?
C45 C44 H44A 119.6 . . ?
C44 C45 C40 120.4(2) . . ?
C44 C45 H45A 119.8 . . ?
C40 C45 H45A 119.8 . . ?
C51 C46 C47 118.15(19) . . ?
C51 C46 P8 117.01(15) . . ?
C47 C46 P8 123.82(17) . . ?
C48 C47 C46 120.4(2) . . ?
C48 C47 H47A 119.8 . . ?
C46 C47 H47A 119.8 . . ?
C49 C48 C47 120.7(2) . . ?
C49 C48 H48A 119.7 . . ?
C47 C48 H48A 119.7 . . ?
C48 C49 C50 119.8(2) . . ?
C48 C49 H49A 120.1 . . ?
C50 C49 H49A 120.1 . . ?
C51 C50 C49 119.7(2) . . ?
C51 C50 H50A 120.1 . . ?
C49 C50 H50A 120.1 . . ?
C50 C51 C46 121.2(2) . . ?
C50 C51 H51A 119.4 . . ?
C46 C51 H51A 119.4 . . ?
C53 C52 C57 120.06(19) . . ?
C53 C52 P8 124.06(14) . . ?
C57 C52 P8 115.87(15) . . ?
C54 C53 C52 122.26(18) . . ?
C54 C53 H53A 118.9 . . ?
C52 C53 H53A 118.9 . . ?
C53 C54 C55 116.57(19) . . ?
C53 C54 Si2 119.77(15) . . ?
C55 C54 Si2 123.58(17) . . ?
C56 C55 C54 122.1(2) . . ?
C56 C55 H55A 118.9 . . ?
C54 C55 H55A 118.9 . . ?
C55 C56 C57 120.65(18) . . ?
C55 C56 H56A 119.7 . . ?
C57 C56 H56A 119.7 . . ?
C52 C57 C56 118.27(18) . . ?
C52 C57 S2 119.58(16) . . ?
C56 C57 S2 122.15(14) . . ?
Si2 C58 H58A 109.5 . . ?
Si2 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
Si2 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
Si2 C59 H59A 109.5 . . ?
Si2 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
Si2 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
Si2 C60 H60A 109.5 . . ?
Si2 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
Si2 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.974
_diffrn_reflns_theta_full        30.24
_diffrn_measured_fraction_theta_full 0.974
_refine_diff_density_max         0.427
_refine_diff_density_min         -0.452
_refine_diff_density_rms         0.069

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 0.000 0.500 0.500 12 1 ' '
2 0.048 0.829 0.067 12 0 ' '
3 0.500 0.500 0.000 279 51 ' '
4 0.952 0.171 0.933 12 0 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?

