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

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_FO3822
_publcif_datablock.id            {443e91dc-5e36-48c0-b968-6ded1bd3f19c}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H24 S2 Si'
_chemical_formula_sum            'C26 H24 S2 Si'
_chemical_formula_weight         428.66

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'

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

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

_cell_length_a                   12.5725(7)
_cell_length_b                   10.0053(3)
_cell_length_c                   18.5969(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 105.747(2)
_cell_angle_gamma                90.00
_cell_volume                     2251.54(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.036
_exptl_crystal_size_mid          0.034
_exptl_crystal_size_min          0.032
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             904
_exptl_absorpt_coefficient_mu    0.300
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7235
_exptl_absorpt_correction_T_max  0.7640
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      183(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14761
_diffrn_reflns_av_R_equivalents  0.0732
_diffrn_reflns_av_sigmaI/netI    0.0906
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.05
_diffrn_reflns_theta_max         27.48
_reflns_number_total             5130
_reflns_number_gt                3153
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0483P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5130
_refine_ls_number_parameters     270
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0985
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1074
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   0.973
_refine_ls_restrained_S_all      0.973
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Si1 Si 0.48345(5) 0.72342(6) 0.15333(3) 0.02601(16) Uani 1 1 d . . .
S1 S 0.42657(5) 0.73280(6) -0.01603(3) 0.03982(18) Uani 1 1 d . . .
S2 S 0.61577(5) 0.48127(5) 0.22230(3) 0.03635(17) Uani 1 1 d . . .
C1 C 0.53260(17) 0.6794(2) 0.06829(12) 0.0279(5) Uani 1 1 d . . .
H1A H 0.5377 0.5798 0.0664 0.034 Uiso 1 1 calc R . .
C2 C 0.59536(17) 0.65974(19) 0.23771(11) 0.0264(5) Uani 1 1 d . . .
H2A H 0.6655 0.7067 0.2376 0.032 Uiso 1 1 calc R . .
C3 C 0.64580(18) 0.7348(2) 0.07141(11) 0.0268(5) Uani 1 1 d . . .
C4 C 0.7360(2) 0.6475(2) 0.08505(13) 0.0369(6) Uani 1 1 d . . .
H4A H 0.7248 0.5548 0.0911 0.044 Uiso 1 1 calc R . .
C5 C 0.8412(2) 0.6945(3) 0.08987(14) 0.0443(6) Uani 1 1 d . . .
H5A H 0.9016 0.6339 0.0992 0.053 Uiso 1 1 calc R . .
C6 C 0.8586(2) 0.8290(3) 0.08121(13) 0.0427(6) Uani 1 1 d . . .
H6A H 0.9309 0.8614 0.0847 0.051 Uiso 1 1 calc R . .
C7 C 0.7701(2) 0.9164(2) 0.06735(13) 0.0385(6) Uani 1 1 d . . .
H7A H 0.7818 1.0090 0.0611 0.046 Uiso 1 1 calc R . .
C8 C 0.6646(2) 0.8698(2) 0.06249(12) 0.0330(5) Uani 1 1 d . . .
H8A H 0.6045 0.9309 0.0530 0.040 Uiso 1 1 calc R . .
C9 C 0.46855(18) 0.9080(2) 0.16200(12) 0.0282(5) Uani 1 1 d . . .
C10 C 0.55416(19) 0.9873(2) 0.20533(12) 0.0324(5) Uani 1 1 d . . .
H10A H 0.6214 0.9462 0.2321 0.039 Uiso 1 1 calc R . .
C11 C 0.5426(2) 1.1242(2) 0.20983(13) 0.0367(6) Uani 1 1 d . . .
H11A H 0.6018 1.1763 0.2392 0.044 Uiso 1 1 calc R . .
C12 C 0.4448(2) 1.1857(2) 0.17160(13) 0.0375(6) Uani 1 1 d . . .
H12A H 0.4362 1.2795 0.1753 0.045 Uiso 1 1 calc R . .
C13 C 0.3606(2) 1.1098(2) 0.12829(13) 0.0394(6) Uani 1 1 d . . .
H13A H 0.2939 1.1520 0.1014 0.047 Uiso 1 1 calc R . .
C14 C 0.37134(19) 0.9733(2) 0.12337(13) 0.0356(6) Uani 1 1 d . . .
H14A H 0.3118 0.9227 0.0933 0.043 Uiso 1 1 calc R . .
C15 C 0.57429(17) 0.6861(2) 0.31261(12) 0.0260(5) Uani 1 1 d . . .
C16 C 0.48922(19) 0.6225(2) 0.33475(12) 0.0338(5) Uani 1 1 d . . .
H16A H 0.4415 0.5623 0.3015 0.041 Uiso 1 1 calc R . .
C17 C 0.4738(2) 0.6463(2) 0.40448(13) 0.0405(6) Uani 1 1 d . . .
H17A H 0.4158 0.6020 0.4187 0.049 Uiso 1 1 calc R . .
C18 C 0.5422(2) 0.7341(2) 0.45382(14) 0.0421(6) Uani 1 1 d . . .
H18A H 0.5310 0.7506 0.5015 0.051 Uiso 1 1 calc R . .
C19 C 0.6264(2) 0.7969(2) 0.43283(13) 0.0394(6) Uani 1 1 d . . .
H19A H 0.6739 0.8570 0.4663 0.047 Uiso 1 1 calc R . .
C20 C 0.64231(19) 0.7729(2) 0.36312(12) 0.0311(5) Uani 1 1 d . . .
H20A H 0.7010 0.8167 0.3495 0.037 Uiso 1 1 calc R . .
C21 C 0.34804(18) 0.6387(2) 0.14496(12) 0.0296(5) Uani 1 1 d . . .
C22 C 0.31914(19) 0.5201(2) 0.10521(12) 0.0326(5) Uani 1 1 d . . .
H22A H 0.3682 0.4827 0.0798 0.039 Uiso 1 1 calc R . .
C23 C 0.2201(2) 0.4552(2) 0.10192(14) 0.0412(6) Uani 1 1 d . . .
H23A H 0.2024 0.3741 0.0746 0.049 Uiso 1 1 calc R . .
C24 C 0.1482(2) 0.5079(3) 0.13797(15) 0.0482(7) Uani 1 1 d . . .
H24A H 0.0809 0.4631 0.1360 0.058 Uiso 1 1 calc R . .
C25 C 0.1731(2) 0.6256(3) 0.17690(15) 0.0515(7) Uani 1 1 d . . .
H25A H 0.1225 0.6626 0.2012 0.062 Uiso 1 1 calc R . .
C26 C 0.2719(2) 0.6906(3) 0.18089(13) 0.0417(6) Uani 1 1 d . . .
H26A H 0.2885 0.7716 0.2083 0.050 Uiso 1 1 calc R . .
H1S2 H 0.669(3) 0.454(3) 0.2882(17) 0.094(10) Uiso 1 1 d . . .
H1S1 H 0.486(3) 0.746(3) -0.059(2) 0.107(12) 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
Si1 C9 1.867(2) . ?
Si1 C21 1.870(2) . ?
Si1 C1 1.899(2) . ?
Si1 C2 1.910(2) . ?
S1 C1 1.840(2) . ?
S1 H1S1 1.24(4) . ?
S2 C2 1.837(2) . ?
S2 H1S2 1.26(3) . ?
C1 C3 1.514(3) . ?
C1 H1A 1.0000 . ?
C2 C15 1.510(3) . ?
C2 H2A 1.0000 . ?
C3 C8 1.390(3) . ?
C3 C4 1.398(3) . ?
C4 C5 1.384(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.383(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.386(3) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C14 1.400(3) . ?
C9 C10 1.403(3) . ?
C10 C11 1.382(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.373(3) . ?
C12 H12A 0.9500 . ?
C13 C14 1.378(3) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C20 1.390(3) . ?
C15 C16 1.399(3) . ?
C16 C17 1.383(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.388(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.376(3) . ?
C18 H18A 0.9500 . ?
C19 C20 1.385(3) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.393(3) . ?
C21 C26 1.407(3) . ?
C22 C23 1.390(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.370(4) . ?
C23 H23A 0.9500 . ?
C24 C25 1.373(4) . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(3) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C9 Si1 C21 110.19(10) . . ?
C9 Si1 C1 111.35(9) . . ?
C21 Si1 C1 108.67(9) . . ?
C9 Si1 C2 109.13(9) . . ?
C21 Si1 C2 111.59(9) . . ?
C1 Si1 C2 105.85(9) . . ?
C1 S1 H1S1 99.2(16) . . ?
C2 S2 H1S2 96.9(14) . . ?
C3 C1 S1 112.49(14) . . ?
C3 C1 Si1 113.48(14) . . ?
S1 C1 Si1 108.55(11) . . ?
C3 C1 H1A 107.3 . . ?
S1 C1 H1A 107.3 . . ?
Si1 C1 H1A 107.3 . . ?
C15 C2 S2 112.34(14) . . ?
C15 C2 Si1 115.16(14) . . ?
S2 C2 Si1 107.40(10) . . ?
C15 C2 H2A 107.2 . . ?
S2 C2 H2A 107.2 . . ?
Si1 C2 H2A 107.2 . . ?
C8 C3 C4 118.2(2) . . ?
C8 C3 C1 122.7(2) . . ?
C4 C3 C1 119.09(19) . . ?
C5 C4 C3 120.9(2) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C6 C5 C4 120.1(2) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C7 119.6(2) . . ?
C5 C6 H6A 120.2 . . ?
C7 C6 H6A 120.2 . . ?
C6 C7 C8 120.5(2) . . ?
C6 C7 H7A 119.8 . . ?
C8 C7 H7A 119.8 . . ?
C7 C8 C3 120.7(2) . . ?
C7 C8 H8A 119.7 . . ?
C3 C8 H8A 119.7 . . ?
C14 C9 C10 117.21(19) . . ?
C14 C9 Si1 120.77(16) . . ?
C10 C9 Si1 122.00(16) . . ?
C11 C10 C9 121.3(2) . . ?
C11 C10 H10A 119.4 . . ?
C9 C10 H10A 119.4 . . ?
C10 C11 C12 120.1(2) . . ?
C10 C11 H11A 119.9 . . ?
C12 C11 H11A 119.9 . . ?
C13 C12 C11 119.5(2) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C12 C13 C14 120.9(2) . . ?
C12 C13 H13A 119.6 . . ?
C14 C13 H13A 119.6 . . ?
C13 C14 C9 121.1(2) . . ?
C13 C14 H14A 119.4 . . ?
C9 C14 H14A 119.4 . . ?
C20 C15 C16 117.7(2) . . ?
C20 C15 C2 120.17(19) . . ?
C16 C15 C2 122.11(19) . . ?
C17 C16 C15 120.7(2) . . ?
C17 C16 H16A 119.7 . . ?
C15 C16 H16A 119.7 . . ?
C16 C17 C18 120.6(2) . . ?
C16 C17 H17A 119.7 . . ?
C18 C17 H17A 119.7 . . ?
C19 C18 C17 119.2(2) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
C18 C19 C20 120.2(2) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C15 121.5(2) . . ?
C19 C20 H20A 119.2 . . ?
C15 C20 H20A 119.2 . . ?
C22 C21 C26 117.0(2) . . ?
C22 C21 Si1 122.06(17) . . ?
C26 C21 Si1 120.93(17) . . ?
C23 C22 C21 121.5(2) . . ?
C23 C22 H22A 119.2 . . ?
C21 C22 H22A 119.2 . . ?
C24 C23 C22 120.0(2) . . ?
C24 C23 H23A 120.0 . . ?
C22 C23 H23A 120.0 . . ?
C25 C24 C23 120.1(2) . . ?
C25 C24 H24A 119.9 . . ?
C23 C24 H24A 119.9 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25A 119.9 . . ?
C26 C25 H25A 119.9 . . ?
C25 C26 C21 121.1(2) . . ?
C25 C26 H26A 119.5 . . ?
C21 C26 H26A 119.5 . . ?

_diffrn_measured_fraction_theta_max 0.993
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.993
_refine_diff_density_max         0.540
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.055
_database_code_depnum_ccdc_archive 'CCDC 1028097'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_FO3821
_publcif_datablock.id            {9f691332-46f4-4d41-91d2-a1b4c9c9a4b2}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C32 H22 Fe2 O6 S2 Si'
_chemical_formula_sum            'C32 H22 Fe2 O6 S2 Si'
_chemical_formula_weight         706.41

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'
O O 0.0106 0.0060 '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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

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

_cell_length_a                   8.9705(2)
_cell_length_b                   13.1314(5)
_cell_length_c                   12.9610(5)
_cell_angle_alpha                90
_cell_angle_beta                 92.088(2)
_cell_angle_gamma                90
_cell_volume                     1525.73(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    183(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.045
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.034
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             720
_exptl_absorpt_coefficient_mu    1.171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6892
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      183(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10977
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0535
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         27.46
_reflns_number_total             6369
_reflns_number_gt                5518
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0330P)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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.030(11)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6369
_refine_ls_number_parameters     388
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0446
_refine_ls_R_factor_gt           0.0328
_refine_ls_wR_factor_ref         0.0714
_refine_ls_wR_factor_gt          0.0669
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.18074(4) -0.15932(3) -0.53462(3) 0.02746(11) Uani 1 1 d . . .
Fe2 Fe -0.33109(4) -0.25687(3) -0.40807(3) 0.02573(10) Uani 1 1 d . . .
S1 S -0.28168(8) -0.08654(6) -0.39564(6) 0.02648(16) Uani 1 1 d . . .
S2 S -0.08423(7) -0.27857(5) -0.42546(5) 0.02489(16) Uani 1 1 d . . .
Si1 Si -0.03543(8) -0.13128(6) -0.22529(6) 0.02256(17) Uani 1 1 d . . .
O1 O 0.0965(3) -0.04419(19) -0.5594(2) 0.0488(6) Uani 1 1 d . . .
O2 O -0.4116(3) -0.0471(3) -0.6551(2) 0.0703(9) Uani 1 1 d . . .
O3 O -0.1457(3) -0.3053(2) -0.7036(2) 0.0548(7) Uani 1 1 d . . .
O4 O -0.6415(2) -0.19191(19) -0.44657(18) 0.0462(6) Uani 1 1 d . . .
O5 O -0.3813(3) -0.4345(2) -0.5428(2) 0.0494(6) Uani 1 1 d . . .
O6 O -0.3704(3) -0.37519(19) -0.21824(19) 0.0443(6) Uani 1 1 d . . .
C1 C -0.1298(3) -0.0328(2) -0.3106(2) 0.0243(6) Uani 1 1 d . . .
H1A H -0.0513 -0.0123 -0.3594 0.029 Uiso 1 1 calc R . .
C2 C 0.0357(3) -0.2330(2) -0.3166(2) 0.0247(6) Uani 1 1 d . . .
H2A H 0.1245 -0.2020 -0.3489 0.030 Uiso 1 1 calc R . .
C3 C -0.1848(3) 0.0674(2) -0.2673(2) 0.0259(6) Uani 1 1 d . . .
C4 C -0.1955(3) 0.0869(2) -0.1621(2) 0.0281(7) Uani 1 1 d . . .
H4A H -0.1671 0.0356 -0.1136 0.034 Uiso 1 1 calc R . .
C5 C -0.2467(3) 0.1796(2) -0.1268(3) 0.0348(7) Uani 1 1 d . . .
H5A H -0.2547 0.1909 -0.0548 0.042 Uiso 1 1 calc R . .
C6 C -0.2862(4) 0.2556(3) -0.1962(3) 0.0429(8) Uani 1 1 d . . .
H6A H -0.3214 0.3192 -0.1720 0.051 Uiso 1 1 calc R . .
C7 C -0.2743(4) 0.2389(3) -0.3009(3) 0.0476(9) Uani 1 1 d . . .
H7A H -0.3007 0.2912 -0.3488 0.057 Uiso 1 1 calc R . .
C8 C -0.2240(4) 0.1461(3) -0.3358(3) 0.0399(8) Uani 1 1 d . . .
H8A H -0.2158 0.1355 -0.4079 0.048 Uiso 1 1 calc R . .
C9 C 0.1387(3) -0.0713(2) -0.1666(2) 0.0248(6) Uani 1 1 d . . .
C10 C 0.1640(3) -0.0591(2) -0.0603(2) 0.0305(7) Uani 1 1 d . . .
H10A H 0.0906 -0.0810 -0.0142 0.037 Uiso 1 1 calc R . .
C11 C 0.2954(3) -0.0152(3) -0.0212(3) 0.0368(8) Uani 1 1 d . . .
H11A H 0.3107 -0.0068 0.0512 0.044 Uiso 1 1 calc R . .
C12 C 0.4037(3) 0.0160(2) -0.0872(3) 0.0348(8) Uani 1 1 d . . .
H12A H 0.4944 0.0442 -0.0601 0.042 Uiso 1 1 calc R . .
C13 C 0.3803(3) 0.0062(2) -0.1924(3) 0.0334(7) Uani 1 1 d . . .
H13A H 0.4541 0.0289 -0.2378 0.040 Uiso 1 1 calc R . .
C14 C 0.2498(3) -0.0365(2) -0.2317(3) 0.0295(7) Uani 1 1 d . . .
H14A H 0.2347 -0.0425 -0.3044 0.035 Uiso 1 1 calc R . .
C15 C -0.1535(3) -0.1823(2) -0.1212(2) 0.0249(6) Uani 1 1 d . . .
C16 C -0.3039(3) -0.1582(2) -0.1143(2) 0.0270(6) Uani 1 1 d . . .
H16A H -0.3517 -0.1181 -0.1668 0.032 Uiso 1 1 calc R . .
C17 C -0.3851(3) -0.1919(2) -0.0314(3) 0.0341(8) Uani 1 1 d . . .
H17A H -0.4879 -0.1755 -0.0283 0.041 Uiso 1 1 calc R . .
C18 C -0.3173(3) -0.2488(3) 0.0458(2) 0.0373(7) Uani 1 1 d . . .
H18A H -0.3725 -0.2700 0.1032 0.045 Uiso 1 1 calc R . .
C19 C -0.1686(4) -0.2752(2) 0.0398(2) 0.0347(7) Uani 1 1 d . . .
H19A H -0.1219 -0.3152 0.0928 0.042 Uiso 1 1 calc R . .
C20 C -0.0881(3) -0.2436(2) -0.0428(2) 0.0285(6) Uani 1 1 d . . .
H20A H 0.0133 -0.2634 -0.0469 0.034 Uiso 1 1 calc R . .
C21 C 0.0962(3) -0.3239(2) -0.2549(2) 0.0263(6) Uani 1 1 d . . .
C22 C 0.0121(4) -0.4106(3) -0.2385(2) 0.0333(7) Uani 1 1 d . . .
H22A H -0.0851 -0.4159 -0.2697 0.040 Uiso 1 1 calc R . .
C23 C 0.0671(4) -0.4897(3) -0.1772(3) 0.0407(8) Uani 1 1 d . . .
H23A H 0.0088 -0.5492 -0.1679 0.049 Uiso 1 1 calc R . .
C24 C 0.2073(4) -0.4818(3) -0.1297(3) 0.0459(9) Uani 1 1 d . . .
H24A H 0.2443 -0.5349 -0.0862 0.055 Uiso 1 1 calc R . .
C25 C 0.2925(4) -0.3972(3) -0.1456(3) 0.0424(9) Uani 1 1 d . . .
H25A H 0.3892 -0.3924 -0.1136 0.051 Uiso 1 1 calc R . .
C26 C 0.2388(3) -0.3175(3) -0.2085(2) 0.0335(7) Uani 1 1 d . . .
H26A H 0.2992 -0.2594 -0.2195 0.040 Uiso 1 1 calc R . .
C27 C -0.0132(4) -0.0866(3) -0.5525(2) 0.0337(7) Uani 1 1 d . . .
C28 C -0.3195(4) -0.0902(3) -0.6095(3) 0.0419(8) Uani 1 1 d . . .
C29 C -0.1590(3) -0.2492(3) -0.6376(2) 0.0347(7) Uani 1 1 d . . .
C30 C -0.5200(3) -0.2175(2) -0.4308(2) 0.0318(7) Uani 1 1 d . . .
C31 C -0.3605(3) -0.3653(3) -0.4903(3) 0.0339(7) Uani 1 1 d . . .
C32 C -0.3555(3) -0.3243(2) -0.2885(2) 0.0310(7) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C28 1.796(3) . ?
Fe1 C29 1.797(4) . ?
Fe1 C27 1.802(3) . ?
Fe1 S1 2.2576(9) . ?
Fe1 S2 2.2614(8) . ?
Fe1 Fe2 2.5123(6) . ?
Fe2 C30 1.785(3) . ?
Fe2 C31 1.792(3) . ?
Fe2 C32 1.805(3) . ?
Fe2 S2 2.2522(7) . ?
Fe2 S1 2.2847(8) . ?
S1 C1 1.860(3) . ?
S2 C2 1.843(3) . ?
Si1 C15 1.869(3) . ?
Si1 C1 1.882(3) . ?
Si1 C9 1.885(3) . ?
Si1 C2 1.909(3) . ?
O1 C27 1.138(4) . ?
O2 C28 1.148(4) . ?
O3 C29 1.139(4) . ?
O4 C30 1.152(3) . ?
O5 C31 1.147(4) . ?
O6 C32 1.141(4) . ?
C1 C3 1.520(4) . ?
C1 H1A 1.0000 . ?
C2 C21 1.527(4) . ?
C2 H2A 1.0000 . ?
C3 C4 1.394(4) . ?
C3 C8 1.400(4) . ?
C4 C5 1.384(4) . ?
C4 H4A 0.9500 . ?
C5 C6 1.381(5) . ?
C5 H5A 0.9500 . ?
C6 C7 1.383(5) . ?
C6 H6A 0.9500 . ?
C7 C8 1.381(5) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C10 1.397(4) . ?
C9 C14 1.407(4) . ?
C10 C11 1.390(4) . ?
C10 H10A 0.9500 . ?
C11 C12 1.380(5) . ?
C11 H11A 0.9500 . ?
C12 C13 1.377(5) . ?
C12 H12A 0.9500 . ?
C13 C14 1.379(4) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C16 1.392(4) . ?
C15 C20 1.408(4) . ?
C16 C17 1.392(4) . ?
C16 H16A 0.9500 . ?
C17 C18 1.373(5) . ?
C17 H17A 0.9500 . ?
C18 C19 1.383(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.376(4) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.386(4) . ?
C21 C26 1.396(4) . ?
C22 C23 1.388(5) . ?
C22 H22A 0.9500 . ?
C23 C24 1.383(5) . ?
C23 H23A 0.9500 . ?
C24 C25 1.368(5) . ?
C24 H24A 0.9500 . ?
C25 C26 1.400(5) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C28 Fe1 C29 91.28(15) . . ?
C28 Fe1 C27 103.16(16) . . ?
C29 Fe1 C27 97.99(14) . . ?
C28 Fe1 S1 85.82(12) . . ?
C29 Fe1 S1 158.10(10) . . ?
C27 Fe1 S1 103.81(11) . . ?
C28 Fe1 S2 158.40(12) . . ?
C29 Fe1 S2 87.73(10) . . ?
C27 Fe1 S2 98.34(10) . . ?
S1 Fe1 S2 87.10(3) . . ?
C28 Fe1 Fe2 103.44(12) . . ?
C29 Fe1 Fe2 103.02(11) . . ?
C27 Fe1 Fe2 145.47(10) . . ?
S1 Fe1 Fe2 56.94(2) . . ?
S2 Fe1 Fe2 56.00(2) . . ?
C30 Fe2 C31 90.78(14) . . ?
C30 Fe2 C32 98.00(14) . . ?
C31 Fe2 C32 95.81(15) . . ?
C30 Fe2 S2 161.95(11) . . ?
C31 Fe2 S2 87.93(10) . . ?
C32 Fe2 S2 100.05(9) . . ?
C30 Fe2 S1 84.78(10) . . ?
C31 Fe2 S1 147.54(11) . . ?
C32 Fe2 S1 116.66(10) . . ?
S2 Fe2 S1 86.67(3) . . ?
C30 Fe2 Fe1 105.89(11) . . ?
C31 Fe2 Fe1 95.04(11) . . ?
C32 Fe2 Fe1 153.56(9) . . ?
S2 Fe2 Fe1 56.35(2) . . ?
S1 Fe2 Fe1 55.91(2) . . ?
C1 S1 Fe1 109.08(9) . . ?
C1 S1 Fe2 123.30(10) . . ?
Fe1 S1 Fe2 67.15(3) . . ?
C2 S2 Fe2 115.53(9) . . ?
C2 S2 Fe1 116.96(10) . . ?
Fe2 S2 Fe1 67.64(2) . . ?
C15 Si1 C1 114.56(13) . . ?
C15 Si1 C9 109.96(13) . . ?
C1 Si1 C9 107.38(12) . . ?
C15 Si1 C2 114.04(13) . . ?
C1 Si1 C2 105.63(12) . . ?
C9 Si1 C2 104.59(12) . . ?
C3 C1 S1 107.84(18) . . ?
C3 C1 Si1 121.5(2) . . ?
S1 C1 Si1 113.06(15) . . ?
C3 C1 H1A 104.2 . . ?
S1 C1 H1A 104.2 . . ?
Si1 C1 H1A 104.2 . . ?
C21 C2 S2 109.5(2) . . ?
C21 C2 Si1 110.1(2) . . ?
S2 C2 Si1 120.21(14) . . ?
C21 C2 H2A 105.3 . . ?
S2 C2 H2A 105.3 . . ?
Si1 C2 H2A 105.3 . . ?
C4 C3 C8 117.4(3) . . ?
C4 C3 C1 123.8(3) . . ?
C8 C3 C1 118.8(3) . . ?
C3 C4 C5 121.3(3) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 . . ?
C6 C5 C4 120.1(3) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C7 C6 C5 119.8(3) . . ?
C7 C6 H6A 120.1 . . ?
C5 C6 H6A 120.1 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C7 C8 C3 121.4(3) . . ?
C7 C8 H8A 119.3 . . ?
C3 C8 H8A 119.3 . . ?
C10 C9 C14 117.5(3) . . ?
C10 C9 Si1 123.3(2) . . ?
C14 C9 Si1 119.2(2) . . ?
C11 C10 C9 120.8(3) . . ?
C11 C10 H10A 119.6 . . ?
C9 C10 H10A 119.6 . . ?
C12 C11 C10 120.2(3) . . ?
C12 C11 H11A 119.9 . . ?
C10 C11 H11A 119.9 . . ?
C13 C12 C11 120.0(3) . . ?
C13 C12 H12A 120.0 . . ?
C11 C12 H12A 120.0 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C9 121.4(3) . . ?
C13 C14 H14A 119.3 . . ?
C9 C14 H14A 119.3 . . ?
C16 C15 C20 117.6(3) . . ?
C16 C15 Si1 122.7(2) . . ?
C20 C15 Si1 119.6(2) . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17A 119.8 . . ?
C16 C17 H17A 119.8 . . ?
C17 C18 C19 119.8(3) . . ?
C17 C18 H18A 120.1 . . ?
C19 C18 H18A 120.1 . . ?
C20 C19 C18 120.2(3) . . ?
C20 C19 H19A 119.9 . . ?
C18 C19 H19A 119.9 . . ?
C19 C20 C15 121.2(3) . . ?
C19 C20 H20A 119.4 . . ?
C15 C20 H20A 119.4 . . ?
C22 C21 C26 118.6(3) . . ?
C22 C21 C2 122.5(3) . . ?
C26 C21 C2 118.8(3) . . ?
C21 C22 C23 121.2(3) . . ?
C21 C22 H22A 119.4 . . ?
C23 C22 H22A 119.4 . . ?
C22 C23 C24 119.8(3) . . ?
C22 C23 H23A 120.1 . . ?
C24 C23 H23A 120.1 . . ?
C25 C24 C23 119.9(3) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 120.8(3) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C21 C26 C25 119.7(3) . . ?
C21 C26 H26A 120.1 . . ?
C25 C26 H26A 120.1 . . ?
O1 C27 Fe1 176.0(3) . . ?
O2 C28 Fe1 177.7(3) . . ?
O3 C29 Fe1 179.2(3) . . ?
O4 C30 Fe2 179.2(3) . . ?
O5 C31 Fe2 179.1(3) . . ?
O6 C32 Fe2 173.5(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.248
_refine_diff_density_rms         0.056
_database_code_depnum_ccdc_archive 'CCDC 1028098'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_FO5354
_publcif_datablock.id            {79cdea02-5ff3-4cc7-a470-ff21414b2ab3}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C68 H60 Fe4 O10 P2 S4 Si2, 2 H2 O'
_chemical_formula_sum            'C68 H64 Fe4 O12 P2 S4 Si2'
_chemical_formula_weight         1542.95

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'
O O 0.0106 0.0060 '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'
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           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   11.1625(2)
_cell_length_b                   17.4213(5)
_cell_length_c                   19.7848(5)
_cell_angle_alpha                98.998(2)
_cell_angle_beta                 100.977(2)
_cell_angle_gamma                102.728(2)
_cell_volume                     3604.34(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.066
_exptl_crystal_size_mid          0.048
_exptl_crystal_size_min          0.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1588
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6270
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            21863
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_sigmaI/netI    0.0483
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.37
_reflns_number_total             15488
_reflns_number_gt                12708
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+18.8775P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         15488
_refine_ls_number_parameters     879
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0776
_refine_ls_wR_factor_ref         0.1582
_refine_ls_wR_factor_gt          0.1478
_refine_ls_goodness_of_fit_ref   1.281
_refine_ls_restrained_S_all      1.281
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1A Fe 0.87226(6) 0.64127(4) 0.66250(4) 0.02051(16) Uani 1 1 d . . .
Fe2A Fe 0.77263(6) 0.49025(4) 0.63575(4) 0.01842(15) Uani 1 1 d . . .
S1A S 0.92460(11) 0.55865(8) 0.73430(7) 0.0213(3) Uani 1 1 d . . .
S2A S 0.66992(11) 0.58312(7) 0.66109(6) 0.0190(2) Uani 1 1 d . . .
P1A P 0.69143(12) 0.47440(8) 0.52078(7) 0.0216(3) Uani 1 1 d . . .
Si1A Si 0.72176(13) 0.55447(8) 0.82231(8) 0.0210(3) Uani 1 1 d . . .
O1A O 0.9590(5) 0.7828(2) 0.7778(2) 0.0452(11) Uani 1 1 d . . .
O2A O 1.0964(4) 0.6337(3) 0.6068(2) 0.0388(10) Uani 1 1 d . . .
O3A O 0.7761(4) 0.7178(2) 0.5489(2) 0.0384(10) Uani 1 1 d . . .
O4A O 0.9530(4) 0.4060(2) 0.5923(2) 0.0355(9) Uani 1 1 d . . .
O5A O 0.5987(4) 0.3429(2) 0.6473(2) 0.0370(10) Uani 1 1 d . . .
C1A C 0.8920(5) 0.5939(3) 0.8215(3) 0.0228(10) Uani 1 1 d . A .
H1AA H 0.9029 0.6530 0.8251 0.027 Uiso 1 1 calc R . .
C2A C 0.6323(5) 0.5926(3) 0.7485(3) 0.0218(10) Uani 1 1 d . . .
H2AA H 0.6518 0.6519 0.7666 0.026 Uiso 1 1 calc R . .
C3A C 0.9956(5) 0.5880(4) 0.8811(3) 0.0288(12) Uani 1 1 d . . .
C4A C 1.0048(11) 0.6382(8) 0.9500(6) 0.035(3) Uani 0.50 1 d P A 1
H4AA H 0.9438 0.6674 0.9561 0.043 Uiso 0.50 1 calc PR A 1
C5A C 1.1049(11) 0.6423(9) 1.0065(6) 0.040(3) Uani 0.50 1 d P A 1
H5AA H 1.1167 0.6765 1.0509 0.048 Uiso 0.50 1 calc PR A 1
C4AB C 0.9686(11) 0.5534(8) 0.9388(7) 0.043(3) Uani 0.50 1 d P A 2
H4AB H 0.8833 0.5306 0.9394 0.052 Uiso 0.50 1 calc PR A 2
C5AB C 1.0642(12) 0.5522(9) 0.9937(7) 0.053(4) Uani 0.50 1 d P A 2
H5AB H 1.0460 0.5264 1.0308 0.064 Uiso 0.50 1 calc PR A 2
C6A C 1.1917(7) 0.5909(6) 0.9938(4) 0.066(2) Uani 1 1 d . . .
H6AA H 1.2480 0.5819 1.0324 0.079 Uiso 0.50 1 calc PR A 1
H6AX H 1.2571 0.6084 1.0356 0.079 Uiso 0.50 1 calc PR A 2
C7A C 1.191(2) 0.5591(10) 0.9310(12) 0.037(4) Uani 0.50 1 d P A 1
H7AA H 1.2591 0.5382 0.9222 0.044 Uiso 0.50 1 calc PR A 1
C8A C 1.0901(15) 0.5544(8) 0.8753(8) 0.034(3) Uani 0.50 1 d P A 1
H8AA H 1.0892 0.5254 0.8302 0.041 Uiso 0.50 1 calc PR A 1
C7AB C 1.211(2) 0.6004(16) 0.9326(14) 0.072(8) Uani 0.50 1 d P A 2
H7AB H 1.2943 0.6071 0.9254 0.086 Uiso 0.50 1 calc PR A 2
C8AB C 1.1142(14) 0.6009(13) 0.8775(8) 0.055(5) Uani 0.50 1 d P A 2
H8AB H 1.1348 0.6111 0.8348 0.066 Uiso 0.50 1 calc PR A 2
C9A C 0.4902(5) 0.5639(3) 0.7378(3) 0.0247(11) Uani 1 1 d . . .
C10A C 0.4255(5) 0.4842(3) 0.7094(3) 0.0286(12) Uani 1 1 d . . .
H10A H 0.4705 0.4465 0.6952 0.034 Uiso 1 1 calc R . .
C11A C 0.2953(5) 0.4589(4) 0.7016(3) 0.0339(13) Uani 1 1 d . . .
H11A H 0.2518 0.4041 0.6827 0.041 Uiso 1 1 calc R . .
C12A C 0.2303(5) 0.5136(4) 0.7214(3) 0.0400(15) Uani 1 1 d . . .
H12A H 0.1417 0.4962 0.7169 0.048 Uiso 1 1 calc R . .
C13A C 0.2914(6) 0.5924(5) 0.7474(4) 0.0464(17) Uani 1 1 d . . .
H13A H 0.2447 0.6298 0.7594 0.056 Uiso 1 1 calc R . .
C14A C 0.4226(5) 0.6190(4) 0.7566(3) 0.0377(14) Uani 1 1 d . . .
H14A H 0.4650 0.6740 0.7755 0.045 Uiso 1 1 calc R . .
C15A C 0.6867(5) 0.6133(3) 0.9010(3) 0.0266(11) Uani 1 1 d . . .
C16A C 0.6233(6) 0.5802(4) 0.9475(4) 0.0449(16) Uani 1 1 d . . .
H16A H 0.6024 0.5235 0.9434 0.054 Uiso 1 1 calc R . .
C17A C 0.5893(8) 0.6277(5) 1.0003(4) 0.059(2) Uani 1 1 d . . .
H17A H 0.5429 0.6030 1.0302 0.071 Uiso 1 1 calc R . .
C18A C 0.6220(8) 0.7094(5) 1.0093(4) 0.061(2) Uani 1 1 d . . .
H18A H 0.5998 0.7417 1.0459 0.074 Uiso 1 1 calc R . .
C19A C 0.6872(8) 0.7446(4) 0.9653(4) 0.057(2) Uani 1 1 d . . .
H19A H 0.7111 0.8015 0.9714 0.069 Uiso 1 1 calc R . .
C20A C 0.7182(7) 0.6973(4) 0.9122(4) 0.0449(16) Uani 1 1 d . . .
H20A H 0.7627 0.7228 0.8819 0.054 Uiso 1 1 calc R . .
C21A C 0.6802(5) 0.4441(3) 0.8206(3) 0.0238(11) Uani 1 1 d . . .
C22A C 0.7688(6) 0.3995(3) 0.8130(3) 0.0300(12) Uani 1 1 d . . .
H22A H 0.8485 0.4256 0.8062 0.036 Uiso 1 1 calc R . .
C23A C 0.7437(7) 0.3182(4) 0.8152(3) 0.0406(15) Uani 1 1 d . . .
H23A H 0.8054 0.2894 0.8094 0.049 Uiso 1 1 calc R . .
C24A C 0.6278(7) 0.2791(4) 0.8257(4) 0.0449(16) Uani 1 1 d . . .
H24A H 0.6102 0.2238 0.8279 0.054 Uiso 1 1 calc R . .
C25A C 0.5391(6) 0.3215(4) 0.8328(3) 0.0392(14) Uani 1 1 d . . .
H25A H 0.4598 0.2949 0.8398 0.047 Uiso 1 1 calc R . .
C26A C 0.5632(5) 0.4030(3) 0.8301(3) 0.0317(12) Uani 1 1 d . . .
H26A H 0.5000 0.4308 0.8346 0.038 Uiso 1 1 calc R . .
C27A C 0.9249(5) 0.7301(3) 0.7309(3) 0.0287(12) Uani 1 1 d . . .
C28A C 1.0108(5) 0.6368(3) 0.6292(3) 0.0287(12) Uani 1 1 d . . .
C29A C 0.8135(5) 0.6875(3) 0.5928(3) 0.0262(11) Uani 1 1 d . . .
C30A C 0.8839(5) 0.4407(3) 0.6101(3) 0.0258(11) Uani 1 1 d . . .
C31A C 0.6678(5) 0.4013(3) 0.6450(3) 0.0239(11) Uani 1 1 d . . .
C32A C 0.5623(4) 0.5195(3) 0.4908(3) 0.0217(10) Uani 1 1 d . . .
H32A H 0.5881 0.5776 0.5126 0.026 Uiso 1 1 calc R . .
H32B H 0.5476 0.5143 0.4392 0.026 Uiso 1 1 calc R . .
C33A C 0.6314(5) 0.3695(3) 0.4742(3) 0.0332(13) Uani 1 1 d . . .
H33A H 0.5955 0.3673 0.4245 0.050 Uiso 1 1 calc R . .
H33B H 0.5658 0.3419 0.4950 0.050 Uiso 1 1 calc R . .
H33C H 0.7006 0.3431 0.4780 0.050 Uiso 1 1 calc R . .
C34A C 0.8043(5) 0.5134(4) 0.4713(3) 0.0302(12) Uani 1 1 d . . .
H34A H 0.7663 0.4946 0.4208 0.045 Uiso 1 1 calc R . .
H34B H 0.8802 0.4942 0.4835 0.045 Uiso 1 1 calc R . .
H34C H 0.8270 0.5723 0.4829 0.045 Uiso 1 1 calc R . .
Fe1B Fe 0.73916(7) 0.92984(5) 0.75057(5) 0.0319(2) Uani 1 1 d . . .
Fe2B Fe 0.74424(7) 0.98281(5) 0.63767(5) 0.02951(19) Uani 1 1 d . . .
S1B S 0.86526(12) 0.90386(8) 0.67718(8) 0.0290(3) Uani 1 1 d . . .
S2B S 0.80654(12) 1.06086(8) 0.74548(8) 0.0295(3) Uani 1 1 d . . .
P1B P 0.59083(14) 1.04566(9) 0.61621(9) 0.0339(4) Uani 1 1 d . . .
Si1B Si 1.09976(14) 1.05643(9) 0.75347(9) 0.0309(4) Uani 1 1 d . . .
O1B O 0.8810(5) 0.9077(3) 0.8838(3) 0.0562(13) Uani 1 1 d . . .
O2B O 0.5819(4) 0.7658(2) 0.6886(3) 0.0471(12) Uani 1 1 d . . .
O3B O 0.5421(5) 0.9676(3) 0.8190(3) 0.0682(17) Uani 1 1 d . . .
O4B O 0.5774(4) 0.8367(2) 0.5425(2) 0.0429(11) Uani 1 1 d . . .
O5B O 0.8708(4) 1.0604(3) 0.5409(3) 0.0467(11) Uani 1 1 d . . .
C1B C 1.0334(5) 0.9437(3) 0.7231(3) 0.0321(13) Uani 1 1 d . . .
H1BA H 1.0379 0.9241 0.7681 0.039 Uiso 1 1 calc R . .
C2B C 0.9769(5) 1.1019(3) 0.7872(3) 0.0315(12) Uani 1 1 d . . .
H2BA H 0.9855 1.0938 0.8367 0.038 Uiso 1 1 calc R . .
C3B C 1.1151(5) 0.9002(3) 0.6860(4) 0.0405(16) Uani 1 1 d . . .
C4B C 1.2180(6) 0.8841(4) 0.7272(5) 0.065(3) Uani 1 1 d . . .
H4BA H 1.2367 0.9007 0.7769 0.078 Uiso 1 1 calc R . .
C5B C 1.2935(7) 0.8439(5) 0.6958(6) 0.083(4) Uani 1 1 d . . .
H5BA H 1.3639 0.8332 0.7245 0.100 Uiso 1 1 calc R . .
C6B C 1.2694(7) 0.8190(4) 0.6243(6) 0.077(3) Uani 1 1 d . . .
H6BA H 1.3226 0.7919 0.6035 0.093 Uiso 1 1 calc R . .
C7B C 1.1681(9) 0.8339(4) 0.5837(5) 0.069(3) Uani 1 1 d . . .
H7BA H 1.1504 0.8171 0.5340 0.083 Uiso 1 1 calc R . .
C8B C 1.0884(7) 0.8740(4) 0.6146(4) 0.0504(18) Uani 1 1 d . . .
H8BA H 1.0162 0.8827 0.5858 0.061 Uiso 1 1 calc R . .
C9B C 1.0113(5) 1.1922(3) 0.7940(3) 0.0327(13) Uani 1 1 d . . .
C10B C 0.9880(6) 1.2269(4) 0.7355(4) 0.0389(14) Uani 1 1 d . . .
H10B H 0.9462 1.1941 0.6905 0.047 Uiso 1 1 calc R . .
C11B C 1.0269(7) 1.3106(4) 0.7437(4) 0.0526(19) Uani 1 1 d . . .
H11B H 1.0114 1.3346 0.7040 0.063 Uiso 1 1 calc R . .
C12B C 1.0869(8) 1.3580(4) 0.8082(5) 0.065(2) Uani 1 1 d . . .
H12B H 1.1141 1.4147 0.8128 0.078 Uiso 1 1 calc R . .
C13B C 1.1080(8) 1.3254(5) 0.8656(5) 0.066(2) Uani 1 1 d . . .
H13B H 1.1478 1.3590 0.9106 0.079 Uiso 1 1 calc R . .
C14B C 1.0708(6) 1.2422(4) 0.8582(4) 0.0483(17) Uani 1 1 d . . .
H14B H 1.0869 1.2194 0.8986 0.058 Uiso 1 1 calc R . .
C15B C 1.2255(5) 1.0682(3) 0.8355(3) 0.0343(13) Uani 1 1 d . . .
C16B C 1.3547(6) 1.0955(4) 0.8404(4) 0.0409(15) Uani 1 1 d . . .
H16B H 1.3820 1.1125 0.8012 0.049 Uiso 1 1 calc R . .
C17B C 1.4447(6) 1.0986(4) 0.9005(4) 0.0482(18) Uani 1 1 d . . .
H17B H 1.5319 1.1184 0.9024 0.058 Uiso 1 1 calc R . .
C18B C 1.4068(7) 1.0730(4) 0.9576(4) 0.0537(19) Uani 1 1 d . . .
H18B H 1.4680 1.0747 0.9987 0.064 Uiso 1 1 calc R . .
C19B C 1.2806(7) 1.0450(4) 0.9547(4) 0.0522(18) Uani 1 1 d . . .
H19B H 1.2543 1.0274 0.9939 0.063 Uiso 1 1 calc R . .
C20B C 1.1915(7) 1.0425(4) 0.8944(4) 0.0468(16) Uani 1 1 d . . .
H20B H 1.1045 1.0227 0.8931 0.056 Uiso 1 1 calc R . .
C21B C 1.1704(5) 1.1109(3) 0.6900(3) 0.0320(13) Uani 1 1 d . . .
C22B C 1.1501(5) 1.0799(4) 0.6181(3) 0.0360(14) Uani 1 1 d . . .
H22B H 1.0975 1.0272 0.5985 0.043 Uiso 1 1 calc R . .
C23B C 1.2055(6) 1.1247(4) 0.5749(4) 0.0409(15) Uani 1 1 d . . .
H23B H 1.1884 1.1028 0.5259 0.049 Uiso 1 1 calc R . .
C24B C 1.2851(6) 1.2007(4) 0.6019(4) 0.0383(14) Uani 1 1 d . . .
H24B H 1.3239 1.2304 0.5719 0.046 Uiso 1 1 calc R . .
C25B C 1.3078(6) 1.2332(4) 0.6729(4) 0.0372(14) Uani 1 1 d . . .
H25B H 1.3623 1.2854 0.6922 0.045 Uiso 1 1 calc R . .
C26B C 1.2504(5) 1.1887(3) 0.7160(3) 0.0361(14) Uani 1 1 d . . .
H26B H 1.2657 1.2117 0.7646 0.043 Uiso 1 1 calc R . .
C27B C 0.8279(6) 0.9167(4) 0.8316(4) 0.0405(15) Uani 1 1 d . . .
C28B C 0.6433(5) 0.8289(3) 0.7125(4) 0.0368(14) Uani 1 1 d . . .
C29B C 0.6171(6) 0.9541(4) 0.7904(4) 0.0444(16) Uani 1 1 d . . .
C30B C 0.6442(5) 0.8940(3) 0.5799(3) 0.0328(13) Uani 1 1 d . . .
C31B C 0.8230(5) 1.0301(4) 0.5796(4) 0.0354(14) Uani 1 1 d . . .
C32B C 0.4729(5) 1.0023(3) 0.5328(3) 0.0344(14) Uani 1 1 d . . .
H32C H 0.4272 0.9474 0.5346 0.041 Uiso 1 1 calc R . .
H32D H 0.4106 1.0349 0.5282 0.041 Uiso 1 1 calc R . .
C33B C 0.6463(6) 1.1509(3) 0.6115(4) 0.0451(17) Uani 1 1 d . . .
H33D H 0.5737 1.1736 0.6008 0.068 Uiso 1 1 calc R . .
H33E H 0.6930 1.1545 0.5744 0.068 Uiso 1 1 calc R . .
H33F H 0.7019 1.1810 0.6567 0.068 Uiso 1 1 calc R . .
C34B C 0.4903(6) 1.0521(4) 0.6780(4) 0.0475(17) Uani 1 1 d . . .
H34D H 0.4327 1.0849 0.6642 0.071 Uiso 1 1 calc R . .
H34E H 0.5428 1.0768 0.7254 0.071 Uiso 1 1 calc R . .
H34F H 0.4412 0.9980 0.6779 0.071 Uiso 1 1 calc R . .
O1W O 1.8223(4) 1.1328(3) 0.9410(4) 0.0735(19) Uani 1 1 d . . .
H1W1 H 1.7938 1.1360 0.9758 0.088 Uiso 1 1 d R . .
H2W1 H 1.8992 1.1253 0.9648 0.088 Uiso 1 1 d R . .
O2W O 1.7402(7) 1.1828(4) 1.0718(4) 0.057(3) Uani 0.689(14) 1 d P B 1
O2WA O 1.869(2) 1.1786(10) 1.0598(10) 0.080(9) Uani 0.311(14) 1 d P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1A C27A 1.793(6) . ?
Fe1A C29A 1.794(6) . ?
Fe1A C28A 1.805(6) . ?
Fe1A S2A 2.2555(13) . ?
Fe1A S1A 2.2639(14) . ?
Fe1A Fe2A 2.5476(10) . ?
Fe2A C30A 1.766(5) . ?
Fe2A C31A 1.782(5) . ?
Fe2A S2A 2.2285(13) . ?
Fe2A P1A 2.2316(15) . ?
Fe2A S1A 2.2852(14) . ?
S1A C1A 1.868(5) . ?
S2A C2A 1.847(5) . ?
P1A C34A 1.819(5) . ?
P1A C33A 1.827(5) . ?
P1A C32A 1.834(5) . ?
Si1A C21A 1.869(5) . ?
Si1A C1A 1.877(5) . ?
Si1A C15A 1.881(5) . ?
Si1A C2A 1.900(5) . ?
O1A C27A 1.137(7) . ?
O2A C28A 1.135(6) . ?
O3A C29A 1.144(7) . ?
O4A C30A 1.152(6) . ?
O5A C31A 1.146(6) . ?
C1A C3A 1.520(7) . ?
C1A H1AA 1.0000 . ?
C2A C9A 1.517(7) . ?
C2A H2AA 1.0000 . ?
C3A C8AB 1.310(16) . ?
C3A C8A 1.329(16) . ?
C3A C4AB 1.423(13) . ?
C3A C4A 1.472(13) . ?
C4A C5A 1.402(15) . ?
C4A H4AA 0.9500 . ?
C5A C6A 1.486(15) . ?
C5A H5AA 0.9500 . ?
C4AB C5AB 1.376(16) . ?
C4AB H4AB 0.9500 . ?
C5AB C6A 1.435(15) . ?
C5AB H5AB 0.9500 . ?
C6A C7A 1.27(2) . ?
C6A C7AB 1.30(3) . ?
C6A H6AA 0.9500 . ?
C6A H6AX 0.9500 . ?
C7A C8A 1.39(3) . ?
C7A H7AA 0.9500 . ?
C8A H8AA 0.9500 . ?
C7AB C8AB 1.39(3) . ?
C7AB H7AB 0.9500 . ?
C8AB H8AB 0.9500 . ?
C9A C10A 1.387(8) . ?
C9A C14A 1.394(8) . ?
C10A C11A 1.394(7) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.373(9) . ?
C11A H11A 0.9500 . ?
C12A C13A 1.359(10) . ?
C12A H12A 0.9500 . ?
C13A C14A 1.402(8) . ?
C13A H13A 0.9500 . ?
C14A H14A 0.9500 . ?
C15A C16A 1.385(8) . ?
C15A C20A 1.399(8) . ?
C16A C17A 1.391(9) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.363(11) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.370(11) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.376(9) . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9500 . ?
C21A C22A 1.402(7) . ?
C21A C26A 1.405(7) . ?
C22A C23A 1.392(8) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.393(9) . ?
C23A H23A 0.9500 . ?
C24A C25A 1.374(9) . ?
C24A H24A 0.9500 . ?
C25A C26A 1.397(8) . ?
C25A H25A 0.9500 . ?
C26A H26A 0.9500 . ?
C32A C32A 1.543(9) 2_666 ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A H33A 0.9800 . ?
C33A H33B 0.9800 . ?
C33A H33C 0.9800 . ?
C34A H34A 0.9800 . ?
C34A H34B 0.9800 . ?
C34A H34C 0.9800 . ?
Fe1B C27B 1.792(8) . ?
Fe1B C29B 1.793(7) . ?
Fe1B C28B 1.804(6) . ?
Fe1B S2B 2.2649(16) . ?
Fe1B S1B 2.2690(16) . ?
Fe1B Fe2B 2.5523(13) . ?
Fe2B C31B 1.770(7) . ?
Fe2B C30B 1.775(6) . ?
Fe2B S2B 2.2346(17) . ?
Fe2B P1B 2.2376(16) . ?
Fe2B S1B 2.2538(16) . ?
S1B C1B 1.846(6) . ?
S2B C2B 1.851(6) . ?
P1B C34B 1.818(7) . ?
P1B C33B 1.824(6) . ?
P1B C32B 1.836(6) . ?
Si1B C21B 1.875(6) . ?
Si1B C15B 1.883(6) . ?
Si1B C1B 1.894(6) . ?
Si1B C2B 1.901(6) . ?
O1B C27B 1.141(8) . ?
O2B C28B 1.133(7) . ?
O3B C29B 1.141(8) . ?
O4B C30B 1.153(7) . ?
O5B C31B 1.144(7) . ?
C1B C3B 1.527(8) . ?
C1B H1BA 1.0000 . ?
C2B C9B 1.514(8) . ?
C2B H2BA 1.0000 . ?
C3B C8B 1.367(10) . ?
C3B C4B 1.386(10) . ?
C4B C5B 1.382(11) . ?
C4B H4BA 0.9500 . ?
C5B C6B 1.369(14) . ?
C5B H5BA 0.9500 . ?
C6B C7B 1.356(13) . ?
C6B H6BA 0.9500 . ?
C7B C8B 1.416(9) . ?
C7B H7BA 0.9500 . ?
C8B H8BA 0.9500 . ?
C9B C14B 1.376(9) . ?
C9B C10B 1.394(9) . ?
C10B C11B 1.401(9) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.363(11) . ?
C11B H11B 0.9500 . ?
C12B C13B 1.353(12) . ?
C12B H12B 0.9500 . ?
C13B C14B 1.393(10) . ?
C13B H13B 0.9500 . ?
C14B H14B 0.9500 . ?
C15B C16B 1.394(8) . ?
C15B C20B 1.401(9) . ?
C16B C17B 1.388(9) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.382(11) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.372(10) . ?
C18B H18B 0.9500 . ?
C19B C20B 1.388(10) . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9500 . ?
C21B C22B 1.396(9) . ?
C21B C26B 1.404(8) . ?
C22B C23B 1.385(9) . ?
C22B H22B 0.9500 . ?
C23B C24B 1.381(9) . ?
C23B H23B 0.9500 . ?
C24B C25B 1.383(9) . ?
C24B H24B 0.9500 . ?
C25B C26B 1.390(8) . ?
C25B H25B 0.9500 . ?
C26B H26B 0.9500 . ?
C32B C32B 1.532(12) 2_676 ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
O1W H1W1 0.8103 . ?
O1W H2W1 0.9433 . ?

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
C27A Fe1A C29A 97.1(2) . . ?
C27A Fe1A C28A 103.7(3) . . ?
C29A Fe1A C28A 91.1(2) . . ?
C27A Fe1A S2A 107.65(18) . . ?
C29A Fe1A S2A 87.92(17) . . ?
C28A Fe1A S2A 148.47(18) . . ?
C27A Fe1A S1A 94.58(18) . . ?
C29A Fe1A S1A 168.01(18) . . ?
C28A Fe1A S1A 88.54(18) . . ?
S2A Fe1A S1A 86.12(5) . . ?
C27A Fe1A Fe2A 143.93(18) . . ?
C29A Fe1A Fe2A 111.85(17) . . ?
C28A Fe1A Fe2A 96.88(18) . . ?
S2A Fe1A Fe2A 54.88(4) . . ?
S1A Fe1A Fe2A 56.34(4) . . ?
C30A Fe2A C31A 94.8(2) . . ?
C30A Fe2A S2A 163.20(18) . . ?
C31A Fe2A S2A 101.96(16) . . ?
C30A Fe2A P1A 85.77(18) . . ?
C31A Fe2A P1A 94.71(18) . . ?
S2A Fe2A P1A 91.23(5) . . ?
C30A Fe2A S1A 87.90(18) . . ?
C31A Fe2A S1A 115.84(18) . . ?
S2A Fe2A S1A 86.24(5) . . ?
P1A Fe2A S1A 149.21(6) . . ?
C30A Fe2A Fe1A 108.16(17) . . ?
C31A Fe2A Fe1A 154.35(16) . . ?
S2A Fe2A Fe1A 55.88(4) . . ?
P1A Fe2A Fe1A 98.22(5) . . ?
S1A Fe2A Fe1A 55.55(4) . . ?
C1A S1A Fe1A 108.15(17) . . ?
C1A S1A Fe2A 124.40(16) . . ?
Fe1A S1A Fe2A 68.11(4) . . ?
C2A S2A Fe2A 115.52(17) . . ?
C2A S2A Fe1A 114.64(17) . . ?
Fe2A S2A Fe1A 69.24(4) . . ?
C34A P1A C33A 101.5(3) . . ?
C34A P1A C32A 101.2(2) . . ?
C33A P1A C32A 103.3(3) . . ?
C34A P1A Fe2A 114.56(19) . . ?
C33A P1A Fe2A 114.1(2) . . ?
C32A P1A Fe2A 119.79(17) . . ?
C21A Si1A C1A 112.1(2) . . ?
C21A Si1A C15A 111.6(2) . . ?
C1A Si1A C15A 109.3(2) . . ?
C21A Si1A C2A 118.4(2) . . ?
C1A Si1A C2A 104.0(2) . . ?
C15A Si1A C2A 100.6(2) . . ?
C3A C1A S1A 110.7(4) . . ?
C3A C1A Si1A 120.0(4) . . ?
S1A C1A Si1A 111.9(3) . . ?
C3A C1A H1AA 104.1 . . ?
S1A C1A H1AA 104.1 . . ?
Si1A C1A H1AA 104.1 . . ?
C9A C2A S2A 108.2(3) . . ?
C9A C2A Si1A 112.6(3) . . ?
S2A C2A Si1A 121.4(3) . . ?
C9A C2A H2AA 104.3 . . ?
S2A C2A H2AA 104.3 . . ?
Si1A C2A H2AA 104.3 . . ?
C8AB C3A C8A 34.7(9) . . ?
C8AB C3A C4AB 114.2(10) . . ?
C8A C3A C4AB 94.2(9) . . ?
C8AB C3A C4A 102.2(10) . . ?
C8A C3A C4A 116.8(9) . . ?
C4AB C3A C4A 58.4(8) . . ?
C8AB C3A C1A 122.6(8) . . ?
C8A C3A C1A 126.8(8) . . ?
C4AB C3A C1A 122.2(6) . . ?
C4A C3A C1A 115.2(6) . . ?
C5A C4A C3A 119.1(10) . . ?
C5A C4A H4AA 120.5 . . ?
C3A C4A H4AA 120.5 . . ?
C4A C5A C6A 117.1(10) . . ?
C4A C5A H5AA 121.4 . . ?
C6A C5A H5AA 121.4 . . ?
C5AB C4AB C3A 121.0(11) . . ?
C5AB C4AB H4AB 119.5 . . ?
C3A C4AB H4AB 119.5 . . ?
C4AB C5AB C6A 118.6(11) . . ?
C4AB C5AB H5AB 120.7 . . ?
C6A C5AB H5AB 120.7 . . ?
C7A C6A C7AB 31.5(12) . . ?
C7A C6A C5AB 97.8(13) . . ?
C7AB C6A C5AB 115.1(13) . . ?
C7A C6A C5A 119.9(12) . . ?
C7AB C6A C5A 103.4(13) . . ?
C5AB C6A C5A 61.8(9) . . ?
C7A C6A H6AA 120.0 . . ?
C7AB C6A H6AA 128.4 . . ?
C5AB C6A H6AA 109.6 . . ?
C5A C6A H6AA 120.0 . . ?
C7A C6A H6AX 131.9 . . ?
C7AB C6A H6AX 122.4 . . ?
C5AB C6A H6AX 122.4 . . ?
C5A C6A H6AX 103.0 . . ?
H6AA C6A H6AX 27.0 . . ?
C6A C7A C8A 120.9(18) . . ?
C6A C7A H7AA 119.5 . . ?
C8A C7A H7AA 119.5 . . ?
C3A C8A C7A 124.1(15) . . ?
C3A C8A H8AA 117.9 . . ?
C7A C8A H8AA 117.9 . . ?
C6A C7AB C8AB 122(2) . . ?
C6A C7AB H7AB 119.1 . . ?
C8AB C7AB H7AB 119.1 . . ?
C3A C8AB C7AB 123.5(17) . . ?
C3A C8AB H8AB 118.2 . . ?
C7AB C8AB H8AB 118.2 . . ?
C10A C9A C14A 119.1(5) . . ?
C10A C9A C2A 121.7(5) . . ?
C14A C9A C2A 119.2(5) . . ?
C9A C10A C11A 120.6(5) . . ?
C9A C10A H10A 119.7 . . ?
C11A C10A H10A 119.7 . . ?
C12A C11A C10A 119.6(6) . . ?
C12A C11A H11A 120.2 . . ?
C10A C11A H11A 120.2 . . ?
C13A C12A C11A 120.6(5) . . ?
C13A C12A H12A 119.7 . . ?
C11A C12A H12A 119.7 . . ?
C12A C13A C14A 120.8(6) . . ?
C12A C13A H13A 119.6 . . ?
C14A C13A H13A 119.6 . . ?
C9A C14A C13A 119.3(6) . . ?
C9A C14A H14A 120.4 . . ?
C13A C14A H14A 120.4 . . ?
C16A C15A C20A 115.7(5) . . ?
C16A C15A Si1A 125.2(5) . . ?
C20A C15A Si1A 119.0(4) . . ?
C15A C16A C17A 121.8(6) . . ?
C15A C16A H16A 119.1 . . ?
C17A C16A H16A 119.1 . . ?
C18A C17A C16A 120.5(7) . . ?
C18A C17A H17A 119.7 . . ?
C16A C17A H17A 119.7 . . ?
C17A C18A C19A 119.4(7) . . ?
C17A C18A H18A 120.3 . . ?
C19A C18A H18A 120.3 . . ?
C18A C19A C20A 119.9(7) . . ?
C18A C19A H19A 120.0 . . ?
C20A C19A H19A 120.0 . . ?
C19A C20A C15A 122.6(7) . . ?
C19A C20A H20A 118.7 . . ?
C15A C20A H20A 118.7 . . ?
C22A C21A C26A 117.1(5) . . ?
C22A C21A Si1A 120.3(4) . . ?
C26A C21A Si1A 122.5(4) . . ?
C23A C22A C21A 122.0(5) . . ?
C23A C22A H22A 119.0 . . ?
C21A C22A H22A 119.0 . . ?
C22A C23A C24A 119.8(6) . . ?
C22A C23A H23A 120.1 . . ?
C24A C23A H23A 120.1 . . ?
C25A C24A C23A 119.3(6) . . ?
C25A C24A H24A 120.4 . . ?
C23A C24A H24A 120.4 . . ?
C24A C25A C26A 121.3(6) . . ?
C24A C25A H25A 119.4 . . ?
C26A C25A H25A 119.4 . . ?
C25A C26A C21A 120.6(6) . . ?
C25A C26A H26A 119.7 . . ?
C21A C26A H26A 119.7 . . ?
O1A C27A Fe1A 174.9(5) . . ?
O2A C28A Fe1A 178.5(5) . . ?
O3A C29A Fe1A 179.1(5) . . ?
O4A C30A Fe2A 177.5(5) . . ?
O5A C31A Fe2A 176.5(5) . . ?
C32A C32A P1A 113.3(5) 2_666 . ?
C32A C32A H32A 108.9 2_666 . ?
P1A C32A H32A 108.9 . . ?
C32A C32A H32B 108.9 2_666 . ?
P1A C32A H32B 108.9 . . ?
H32A C32A H32B 107.7 . . ?
P1A C33A H33A 109.5 . . ?
P1A C33A H33B 109.5 . . ?
H33A C33A H33B 109.5 . . ?
P1A C33A H33C 109.5 . . ?
H33A C33A H33C 109.5 . . ?
H33B C33A H33C 109.5 . . ?
P1A C34A H34A 109.5 . . ?
P1A C34A H34B 109.5 . . ?
H34A C34A H34B 109.5 . . ?
P1A C34A H34C 109.5 . . ?
H34A C34A H34C 109.5 . . ?
H34B C34A H34C 109.5 . . ?
C27B Fe1B C29B 92.8(3) . . ?
C27B Fe1B C28B 101.7(3) . . ?
C29B Fe1B C28B 91.4(3) . . ?
C27B Fe1B S2B 107.0(2) . . ?
C29B Fe1B S2B 89.1(2) . . ?
C28B Fe1B S2B 151.3(2) . . ?
C27B Fe1B S1B 100.7(2) . . ?
C29B Fe1B S1B 166.5(3) . . ?
C28B Fe1B S1B 86.1(2) . . ?
S2B Fe1B S1B 86.82(6) . . ?
C27B Fe1B Fe2B 147.1(2) . . ?
C29B Fe1B Fe2B 112.2(2) . . ?
C28B Fe1B Fe2B 98.9(2) . . ?
S2B Fe1B Fe2B 54.88(5) . . ?
S1B Fe1B Fe2B 55.37(4) . . ?
C31B Fe2B C30B 101.5(3) . . ?
C31B Fe2B S2B 109.9(2) . . ?
C30B Fe2B S2B 148.6(2) . . ?
C31B Fe2B P1B 91.0(2) . . ?
C30B Fe2B P1B 89.72(18) . . ?
S2B Fe2B P1B 87.54(6) . . ?
C31B Fe2B S1B 104.60(19) . . ?
C30B Fe2B S1B 86.40(18) . . ?
S2B Fe2B S1B 87.92(6) . . ?
P1B Fe2B S1B 164.38(7) . . ?
C31B Fe2B Fe1B 153.05(19) . . ?
C30B Fe2B Fe1B 96.0(2) . . ?
S2B Fe2B Fe1B 56.00(5) . . ?
P1B Fe2B Fe1B 109.61(6) . . ?
S1B Fe2B Fe1B 55.93(5) . . ?
C1B S1B Fe2B 122.72(18) . . ?
C1B S1B Fe1B 110.7(2) . . ?
Fe2B S1B Fe1B 68.71(5) . . ?
C2B S2B Fe2B 120.2(2) . . ?
C2B S2B Fe1B 111.51(19) . . ?
Fe2B S2B Fe1B 69.11(5) . . ?
C34B P1B C33B 101.8(3) . . ?
C34B P1B C32B 101.3(3) . . ?
C33B P1B C32B 103.4(3) . . ?
C34B P1B Fe2B 118.6(2) . . ?
C33B P1B Fe2B 114.4(2) . . ?
C32B P1B Fe2B 115.19(19) . . ?
C21B Si1B C15B 109.4(3) . . ?
C21B Si1B C1B 116.4(3) . . ?
C15B Si1B C1B 104.1(3) . . ?
C21B Si1B C2B 113.0(3) . . ?
C15B Si1B C2B 103.5(3) . . ?
C1B Si1B C2B 109.2(2) . . ?
C3B C1B S1B 110.4(4) . . ?
C3B C1B Si1B 115.2(4) . . ?
S1B C1B Si1B 118.9(3) . . ?
C3B C1B H1BA 103.3 . . ?
S1B C1B H1BA 103.3 . . ?
Si1B C1B H1BA 103.3 . . ?
C9B C2B S2B 109.1(4) . . ?
C9B C2B Si1B 110.8(4) . . ?
S2B C2B Si1B 120.9(3) . . ?
C9B C2B H2BA 104.9 . . ?
S2B C2B H2BA 104.9 . . ?
Si1B C2B H2BA 104.9 . . ?
C8B C3B C4B 118.9(7) . . ?
C8B C3B C1B 123.0(6) . . ?
C4B C3B C1B 118.0(7) . . ?
C5B C4B C3B 119.9(9) . . ?
C5B C4B H4BA 120.0 . . ?
C3B C4B H4BA 120.0 . . ?
C6B C5B C4B 121.6(9) . . ?
C6B C5B H5BA 119.2 . . ?
C4B C5B H5BA 119.2 . . ?
C7B C6B C5B 118.8(7) . . ?
C7B C6B H6BA 120.6 . . ?
C5B C6B H6BA 120.6 . . ?
C6B C7B C8B 120.6(9) . . ?
C6B C7B H7BA 119.7 . . ?
C8B C7B H7BA 119.7 . . ?
C3B C8B C7B 120.1(8) . . ?
C3B C8B H8BA 120.0 . . ?
C7B C8B H8BA 120.0 . . ?
C14B C9B C10B 118.3(6) . . ?
C14B C9B C2B 120.2(6) . . ?
C10B C9B C2B 121.4(6) . . ?
C9B C10B C11B 119.4(7) . . ?
C9B C10B H10B 120.3 . . ?
C11B C10B H10B 120.3 . . ?
C12B C11B C10B 120.5(7) . . ?
C12B C11B H11B 119.7 . . ?
C10B C11B H11B 119.7 . . ?
C13B C12B C11B 120.8(7) . . ?
C13B C12B H12B 119.6 . . ?
C11B C12B H12B 119.6 . . ?
C12B C13B C14B 119.4(8) . . ?
C12B C13B H13B 120.3 . . ?
C14B C13B H13B 120.3 . . ?
C9B C14B C13B 121.6(7) . . ?
C9B C14B H14B 119.2 . . ?
C13B C14B H14B 119.2 . . ?
C16B C15B C20B 116.1(6) . . ?
C16B C15B Si1B 124.1(5) . . ?
C20B C15B Si1B 119.7(5) . . ?
C17B C16B C15B 122.3(7) . . ?
C17B C16B H16B 118.9 . . ?
C15B C16B H16B 118.9 . . ?
C18B C17B C16B 119.7(7) . . ?
C18B C17B H17B 120.1 . . ?
C16B C17B H17B 120.1 . . ?
C19B C18B C17B 119.9(7) . . ?
C19B C18B H18B 120.0 . . ?
C17B C18B H18B 120.0 . . ?
C18B C19B C20B 119.9(7) . . ?
C18B C19B H19B 120.1 . . ?
C20B C19B H19B 120.1 . . ?
C19B C20B C15B 122.2(7) . . ?
C19B C20B H20B 118.9 . . ?
C15B C20B H20B 118.9 . . ?
C22B C21B C26B 116.7(6) . . ?
C22B C21B Si1B 124.9(4) . . ?
C26B C21B Si1B 118.3(5) . . ?
C23B C22B C21B 121.1(6) . . ?
C23B C22B H22B 119.4 . . ?
C21B C22B H22B 119.4 . . ?
C24B C23B C22B 121.0(6) . . ?
C24B C23B H23B 119.5 . . ?
C22B C23B H23B 119.5 . . ?
C23B C24B C25B 119.5(6) . . ?
C23B C24B H24B 120.3 . . ?
C25B C24B H24B 120.3 . . ?
C24B C25B C26B 119.4(6) . . ?
C24B C25B H25B 120.3 . . ?
C26B C25B H25B 120.3 . . ?
C25B C26B C21B 122.3(6) . . ?
C25B C26B H26B 118.9 . . ?
C21B C26B H26B 118.9 . . ?
O1B C27B Fe1B 177.8(6) . . ?
O2B C28B Fe1B 179.3(6) . . ?
O3B C29B Fe1B 175.8(7) . . ?
O4B C30B Fe2B 178.9(5) . . ?
O5B C31B Fe2B 178.1(5) . . ?
C32B C32B P1B 114.7(5) 2_676 . ?
C32B C32B H32C 108.6 2_676 . ?
P1B C32B H32C 108.6 . . ?
C32B C32B H32D 108.6 2_676 . ?
P1B C32B H32D 108.6 . . ?
H32C C32B H32D 107.6 . . ?
P1B C33B H33D 109.5 . . ?
P1B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
P1B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
P1B C34B H34D 109.5 . . ?
P1B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
P1B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
H1W1 O1W H2W1 93.8 . . ?

_diffrn_measured_fraction_theta_max 0.947
_diffrn_reflns_theta_full        27.37
_diffrn_measured_fraction_theta_full 0.947
_refine_diff_density_max         1.393
_refine_diff_density_min         -0.490
_refine_diff_density_rms         0.115
_database_code_depnum_ccdc_archive 'CCDC 1028099'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_FO5329
_publcif_datablock.id            {8d06e340-cbde-4bea-9a46-af470443597e}

_audit_creation_method           SHELXL-97
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H38 Fe2 O4 P2 S2 Si'
_chemical_formula_sum            'C36 H38 Fe2 O4 P2 S2 Si'
_chemical_formula_weight         800.51

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'
O O 0.0106 0.0060 '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'
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           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   9.4944(5)
_cell_length_b                   28.8784(16)
_cell_length_c                   13.4812(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.570(3)
_cell_angle_gamma                90
_cell_volume                     3694.9(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.042
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.030
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1656
_exptl_absorpt_coefficient_mu    1.055
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5927
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           ?

_diffrn_ambient_temperature      133(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  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27814
_diffrn_reflns_av_R_equivalents  0.0898
_diffrn_reflns_av_sigmaI/netI    0.0869
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25.68
_reflns_number_total             6956
_reflns_number_gt                4716
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0000P)²+35.5613P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6956
_refine_ls_number_parameters     428
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0919
_refine_ls_wR_factor_ref         0.1849
_refine_ls_wR_factor_gt          0.1599
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_restrained_S_all      1.116
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.00206(11) 0.81610(4) 0.15843(8) 0.0271(3) Uani 1 1 d . . .
Fe2 Fe 0.18015(11) 0.76078(4) 0.23364(8) 0.0255(3) Uani 1 1 d . . .
S1 S 0.23181(19) 0.81508(6) 0.11781(14) 0.0270(4) Uani 1 1 d . . .
S2 S 0.06858(19) 0.81723(6) 0.32405(14) 0.0258(4) Uani 1 1 d . . .
P1 P 0.0856(2) 0.70645(7) 0.32548(15) 0.0312(5) Uani 1 1 d . . .
P2 P 0.2599(2) 0.70404(7) 0.13878(15) 0.0314(5) Uani 1 1 d . . .
Si1 Si 0.2648(2) 0.90059(7) 0.26567(16) 0.0274(5) Uani 1 1 d . . .
O1 O -0.0719(6) 0.72448(19) 0.0841(4) 0.0391(14) Uani 1 1 d . . .
O2 O -0.2919(6) 0.8199(2) 0.2255(5) 0.0495(16) Uani 1 1 d . . .
O3 O -0.0704(7) 0.8698(2) -0.0181(5) 0.066(2) Uani 1 1 d . . .
O4 O 0.4420(6) 0.7636(2) 0.3506(4) 0.0447(15) Uani 1 1 d . . .
C1 C 0.3448(7) 0.8627(3) 0.1665(5) 0.0261(16) Uani 1 1 d . . .
H1A H 0.4292 0.8476 0.1986 0.031 Uiso 1 1 calc R . .
C2 C 0.2037(7) 0.8603(2) 0.3662(5) 0.0242(16) Uani 1 1 d . . .
H2A H 0.2886 0.8415 0.3853 0.029 Uiso 1 1 calc R . .
C3 C 0.3991(8) 0.8910(3) 0.0811(6) 0.0283(17) Uani 1 1 d . . .
C4 C 0.5350(8) 0.9097(3) 0.0870(6) 0.0351(19) Uani 1 1 d . . .
H4A H 0.5934 0.9032 0.1436 0.042 Uiso 1 1 calc R . .
C5 C 0.5870(10) 0.9375(3) 0.0120(6) 0.043(2) Uani 1 1 d . . .
H5A H 0.6786 0.9506 0.0183 0.051 Uiso 1 1 calc R . .
C6 C 0.5043(10) 0.9457(3) -0.0713(7) 0.045(2) Uani 1 1 d . . .
H6A H 0.5397 0.9643 -0.1233 0.054 Uiso 1 1 calc R . .
C7 C 0.3715(10) 0.9277(3) -0.0805(6) 0.041(2) Uani 1 1 d . . .
H7A H 0.3158 0.9333 -0.1388 0.049 Uiso 1 1 calc R . .
C8 C 0.3177(8) 0.9009(3) -0.0042(6) 0.0345(19) Uani 1 1 d . . .
H8A H 0.2243 0.8893 -0.0103 0.041 Uiso 1 1 calc R . .
C9 C 0.1611(8) 0.8840(2) 0.4616(5) 0.0258(16) Uani 1 1 d . . .
C10 C 0.2442(9) 0.8768(3) 0.5461(6) 0.037(2) Uani 1 1 d . . .
H10A H 0.3245 0.8573 0.5429 0.045 Uiso 1 1 calc R . .
C11 C 0.2121(11) 0.8977(3) 0.6358(7) 0.052(3) Uani 1 1 d . . .
H11A H 0.2710 0.8926 0.6929 0.063 Uiso 1 1 calc R . .
C12 C 0.0968(11) 0.9255(3) 0.6423(7) 0.051(2) Uani 1 1 d . . .
H12A H 0.0746 0.9395 0.7037 0.061 Uiso 1 1 calc R . .
C13 C 0.0130(10) 0.9332(3) 0.5594(7) 0.048(2) Uani 1 1 d . . .
H13A H -0.0671 0.9527 0.5635 0.057 Uiso 1 1 calc R . .
C14 C 0.0450(8) 0.9122(3) 0.4682(6) 0.037(2) Uani 1 1 d . . .
H14A H -0.0137 0.9176 0.4111 0.045 Uiso 1 1 calc R . .
C15 C 0.1322(8) 0.9423(3) 0.2104(6) 0.0297(17) Uani 1 1 d . . .
C16 C 0.1840(9) 0.9802(3) 0.1564(6) 0.039(2) Uani 1 1 d . . .
H16A H 0.2826 0.9826 0.1471 0.046 Uiso 1 1 calc R . .
C17 C 0.0960(10) 1.0137(3) 0.1168(7) 0.047(2) Uani 1 1 d . . .
H17A H 0.1341 1.0396 0.0834 0.057 Uiso 1 1 calc R . .
C18 C -0.0472(11) 1.0095(3) 0.1257(6) 0.049(3) Uani 1 1 d . . .
H18A H -0.1085 1.0318 0.0960 0.059 Uiso 1 1 calc R . .
C19 C -0.1023(10) 0.9727(3) 0.1778(6) 0.046(2) Uani 1 1 d . . .
H19A H -0.2013 0.9702 0.1848 0.055 Uiso 1 1 calc R . .
C20 C -0.0134(8) 0.9396(3) 0.2200(6) 0.0335(19) Uani 1 1 d . . .
H20A H -0.0524 0.9146 0.2561 0.040 Uiso 1 1 calc R . .
C21 C 0.4192(9) 0.9327(3) 0.3249(6) 0.0344(19) Uani 1 1 d . . .
C22 C 0.5363(8) 0.9077(3) 0.3583(6) 0.039(2) Uani 1 1 d . . .
H22A H 0.5358 0.8749 0.3517 0.047 Uiso 1 1 calc R . .
C23 C 0.6535(10) 0.9290(4) 0.4009(7) 0.053(3) Uani 1 1 d . . .
H23A H 0.7305 0.9110 0.4253 0.063 Uiso 1 1 calc R . .
C24 C 0.6579(11) 0.9766(4) 0.4078(8) 0.066(3) Uani 1 1 d . . .
H24A H 0.7405 0.9916 0.4329 0.079 Uiso 1 1 calc R . .
C25 C 0.5428(12) 1.0021(3) 0.3784(8) 0.062(3) Uani 1 1 d . . .
H25A H 0.5443 1.0348 0.3864 0.074 Uiso 1 1 calc R . .
C26 C 0.4242(9) 0.9809(3) 0.3371(7) 0.044(2) Uani 1 1 d . . .
H26A H 0.3455 0.9993 0.3167 0.053 Uiso 1 1 calc R . .
C27 C -0.0180(8) 0.7567(3) 0.1220(6) 0.037(2) Uani 1 1 d . . .
C28 C -0.1772(9) 0.8186(3) 0.1999(6) 0.0356(19) Uani 1 1 d . . .
C29 C -0.0433(8) 0.8493(3) 0.0528(7) 0.039(2) Uani 1 1 d . . .
C30 C 0.3365(8) 0.7615(3) 0.3027(6) 0.0311(18) Uani 1 1 d . . .
C31 C 0.1229(10) 0.7093(3) 0.4589(6) 0.046(2) Uani 1 1 d . . .
H31A H 0.0866 0.6814 0.4907 0.069 Uiso 1 1 calc R . .
H31B H 0.0772 0.7367 0.4863 0.069 Uiso 1 1 calc R . .
H31C H 0.2249 0.7114 0.4712 0.069 Uiso 1 1 calc R . .
C32 C -0.1056(9) 0.6993(3) 0.3193(6) 0.042(2) Uani 1 1 d . . .
H32A H -0.1339 0.6771 0.3700 0.064 Uiso 1 1 calc R . .
H32B H -0.1345 0.6878 0.2535 0.064 Uiso 1 1 calc R . .
H32C H -0.1509 0.7292 0.3311 0.064 Uiso 1 1 calc R . .
C33 C 0.1567(10) 0.6498(3) 0.2880(6) 0.044(2) Uani 1 1 d . . .
H33A H 0.2484 0.6442 0.3226 0.053 Uiso 1 1 calc R . .
H33B H 0.0910 0.6248 0.3065 0.053 Uiso 1 1 calc R . .
C34 C 0.1757(9) 0.6497(3) 0.1752(6) 0.041(2) Uani 1 1 d . . .
H34A H 0.0829 0.6466 0.1406 0.049 Uiso 1 1 calc R . .
H34B H 0.2350 0.6231 0.1563 0.049 Uiso 1 1 calc R . .
C35 C 0.4471(9) 0.6922(3) 0.1551(7) 0.046(2) Uani 1 1 d . . .
H35A H 0.4739 0.6673 0.1100 0.070 Uiso 1 1 calc R . .
H35B H 0.4675 0.6828 0.2238 0.070 Uiso 1 1 calc R . .
H35C H 0.5009 0.7202 0.1401 0.070 Uiso 1 1 calc R . .
C36 C 0.2401(9) 0.7055(3) 0.0044(6) 0.041(2) Uani 1 1 d . . .
H36A H 0.2867 0.6785 -0.0238 0.061 Uiso 1 1 calc R . .
H36B H 0.2833 0.7339 -0.0208 0.061 Uiso 1 1 calc R . .
H36C H 0.1398 0.7051 -0.0146 0.061 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C29 1.753(8) . ?
Fe1 C28 1.770(9) . ?
Fe1 C27 1.789(9) . ?
Fe1 S1 2.302(2) . ?
Fe1 S2 2.314(2) . ?
Fe1 Fe2 2.5450(15) . ?
Fe2 C30 1.731(9) . ?
Fe2 P1 2.205(2) . ?
Fe2 P2 2.224(2) . ?
Fe2 S1 2.276(2) . ?
Fe2 S2 2.310(2) . ?
Fe2 C27 2.379(9) . ?
S1 C1 1.853(7) . ?
S2 C2 1.865(7) . ?
P1 C31 1.825(8) . ?
P1 C32 1.827(9) . ?
P1 C33 1.845(8) . ?
P2 C36 1.816(8) . ?
P2 C35 1.818(9) . ?
P2 C34 1.834(8) . ?
Si1 C15 1.882(8) . ?
Si1 C2 1.889(7) . ?
Si1 C21 1.893(8) . ?
Si1 C1 1.902(7) . ?
O1 C27 1.173(10) . ?
O2 C28 1.152(9) . ?
O3 C29 1.148(9) . ?
O4 C30 1.178(9) . ?
C1 C3 1.515(10) . ?
C1 H1A 1.0000 . ?
C2 C9 1.521(10) . ?
C2 H2A 1.0000 . ?
C3 C8 1.397(11) . ?
C3 C4 1.398(11) . ?
C4 C5 1.393(11) . ?
C4 H4A 0.9500 . ?
C5 C6 1.374(13) . ?
C5 H5A 0.9500 . ?
C6 C7 1.367(12) . ?
C6 H6A 0.9500 . ?
C7 C8 1.394(11) . ?
C7 H7A 0.9500 . ?
C8 H8A 0.9500 . ?
C9 C14 1.376(11) . ?
C9 C10 1.383(11) . ?
C10 C11 1.393(12) . ?
C10 H10A 0.9500 . ?
C11 C12 1.362(13) . ?
C11 H11A 0.9500 . ?
C12 C13 1.371(13) . ?
C12 H12A 0.9500 . ?
C13 C14 1.412(12) . ?
C13 H13A 0.9500 . ?
C14 H14A 0.9500 . ?
C15 C20 1.394(11) . ?
C15 C16 1.409(11) . ?
C16 C17 1.377(11) . ?
C16 H16A 0.9500 . ?
C17 C18 1.373(13) . ?
C17 H17A 0.9500 . ?
C18 C19 1.383(13) . ?
C18 H18A 0.9500 . ?
C19 C20 1.389(11) . ?
C19 H19A 0.9500 . ?
C20 H20A 0.9500 . ?
C21 C22 1.390(11) . ?
C21 C26 1.404(11) . ?
C22 C23 1.383(12) . ?
C22 H22A 0.9500 . ?
C23 C24 1.378(14) . ?
C23 H23A 0.9500 . ?
C24 C25 1.368(15) . ?
C24 H24A 0.9500 . ?
C25 C26 1.386(12) . ?
C25 H25A 0.9500 . ?
C26 H26A 0.9500 . ?
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 C34 1.536(11) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 Fe1 C28 92.5(4) . . ?
C29 Fe1 C27 106.6(4) . . ?
C28 Fe1 C27 93.0(4) . . ?
C29 Fe1 S1 90.5(3) . . ?
C28 Fe1 S1 175.1(3) . . ?
C27 Fe1 S1 89.8(3) . . ?
C29 Fe1 S2 146.0(3) . . ?
C28 Fe1 S2 86.8(3) . . ?
C27 Fe1 S2 107.4(3) . . ?
S1 Fe1 S2 88.50(7) . . ?
C29 Fe1 Fe2 143.3(3) . . ?
C28 Fe1 Fe2 122.3(3) . . ?
C27 Fe1 Fe2 63.8(3) . . ?
S1 Fe1 Fe2 55.74(6) . . ?
S2 Fe1 Fe2 56.53(6) . . ?
C30 Fe2 P1 93.6(3) . . ?
C30 Fe2 P2 91.1(3) . . ?
P1 Fe2 P2 87.06(8) . . ?
C30 Fe2 S1 99.4(2) . . ?
P1 Fe2 S1 166.98(9) . . ?
P2 Fe2 S1 91.71(8) . . ?
C30 Fe2 S2 96.1(3) . . ?
P1 Fe2 S2 90.36(8) . . ?
P2 Fe2 S2 172.55(9) . . ?
S1 Fe2 S2 89.22(7) . . ?
C30 Fe2 C27 173.0(3) . . ?
P1 Fe2 C27 89.6(2) . . ?
P2 Fe2 C27 82.9(2) . . ?
S1 Fe2 C27 77.37(19) . . ?
S2 Fe2 C27 90.1(2) . . ?
C30 Fe2 Fe1 140.4(3) . . ?
P1 Fe2 Fe1 112.82(7) . . ?
P2 Fe2 Fe1 118.15(8) . . ?
S1 Fe2 Fe1 56.71(6) . . ?
S2 Fe2 Fe1 56.68(6) . . ?
C27 Fe2 Fe1 42.4(2) . . ?
C1 S1 Fe2 113.7(2) . . ?
C1 S1 Fe1 117.3(2) . . ?
Fe2 S1 Fe1 67.55(6) . . ?
C2 S2 Fe2 108.1(2) . . ?
C2 S2 Fe1 118.8(2) . . ?
Fe2 S2 Fe1 66.79(6) . . ?
C31 P1 C32 102.4(4) . . ?
C31 P1 C33 104.4(4) . . ?
C32 P1 C33 104.9(4) . . ?
C31 P1 Fe2 116.7(3) . . ?
C32 P1 Fe2 118.3(3) . . ?
C33 P1 Fe2 108.6(3) . . ?
C36 P2 C35 101.5(4) . . ?
C36 P2 C34 104.7(4) . . ?
C35 P2 C34 103.8(4) . . ?
C36 P2 Fe2 121.9(3) . . ?
C35 P2 Fe2 114.6(3) . . ?
C34 P2 Fe2 108.6(3) . . ?
C15 Si1 C2 117.6(3) . . ?
C15 Si1 C21 110.8(4) . . ?
C2 Si1 C21 104.3(3) . . ?
C15 Si1 C1 111.5(3) . . ?
C2 Si1 C1 106.6(3) . . ?
C21 Si1 C1 105.0(3) . . ?
C3 C1 S1 109.7(5) . . ?
C3 C1 Si1 111.9(5) . . ?
S1 C1 Si1 116.0(4) . . ?
C3 C1 H1A 106.2 . . ?
S1 C1 H1A 106.2 . . ?
Si1 C1 H1A 106.2 . . ?
C9 C2 S2 111.1(5) . . ?
C9 C2 Si1 115.2(5) . . ?
S2 C2 Si1 114.5(4) . . ?
C9 C2 H2A 105.0 . . ?
S2 C2 H2A 105.0 . . ?
Si1 C2 H2A 105.0 . . ?
C8 C3 C4 117.1(7) . . ?
C8 C3 C1 123.0(7) . . ?
C4 C3 C1 119.9(7) . . ?
C5 C4 C3 121.8(8) . . ?
C5 C4 H4A 119.1 . . ?
C3 C4 H4A 119.1 . . ?
C6 C5 C4 119.1(8) . . ?
C6 C5 H5A 120.4 . . ?
C4 C5 H5A 120.4 . . ?
C7 C6 C5 120.9(8) . . ?
C7 C6 H6A 119.6 . . ?
C5 C6 H6A 119.6 . . ?
C6 C7 C8 120.0(9) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
C7 C8 C3 121.0(8) . . ?
C7 C8 H8A 119.5 . . ?
C3 C8 H8A 119.5 . . ?
C14 C9 C10 118.4(7) . . ?
C14 C9 C2 123.5(7) . . ?
C10 C9 C2 118.1(7) . . ?
C9 C10 C11 121.1(8) . . ?
C9 C10 H10A 119.4 . . ?
C11 C10 H10A 119.4 . . ?
C12 C11 C10 120.4(9) . . ?
C12 C11 H11A 119.8 . . ?
C10 C11 H11A 119.8 . . ?
C11 C12 C13 119.5(9) . . ?
C11 C12 H12A 120.2 . . ?
C13 C12 H12A 120.2 . . ?
C12 C13 C14 120.4(9) . . ?
C12 C13 H13A 119.8 . . ?
C14 C13 H13A 119.8 . . ?
C9 C14 C13 120.1(8) . . ?
C9 C14 H14A 119.9 . . ?
C13 C14 H14A 119.9 . . ?
C20 C15 C16 117.0(7) . . ?
C20 C15 Si1 125.5(6) . . ?
C16 C15 Si1 117.5(6) . . ?
C17 C16 C15 121.9(8) . . ?
C17 C16 H16A 119.0 . . ?
C15 C16 H16A 119.0 . . ?
C18 C17 C16 119.7(8) . . ?
C18 C17 H17A 120.1 . . ?
C16 C17 H17A 120.1 . . ?
C17 C18 C19 120.1(8) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C18 C19 C20 120.2(9) . . ?
C18 C19 H19A 119.9 . . ?
C20 C19 H19A 119.9 . . ?
C19 C20 C15 121.0(8) . . ?
C19 C20 H20A 119.5 . . ?
C15 C20 H20A 119.5 . . ?
C22 C21 C26 117.0(8) . . ?
C22 C21 Si1 119.1(6) . . ?
C26 C21 Si1 124.0(7) . . ?
C23 C22 C21 122.0(9) . . ?
C23 C22 H22A 119.0 . . ?
C21 C22 H22A 119.0 . . ?
C24 C23 C22 119.7(10) . . ?
C24 C23 H23A 120.1 . . ?
C22 C23 H23A 120.1 . . ?
C25 C24 C23 119.7(9) . . ?
C25 C24 H24A 120.2 . . ?
C23 C24 H24A 120.2 . . ?
C24 C25 C26 120.8(9) . . ?
C24 C25 H25A 119.6 . . ?
C26 C25 H25A 119.6 . . ?
C25 C26 C21 120.7(9) . . ?
C25 C26 H26A 119.7 . . ?
C21 C26 H26A 119.7 . . ?
O1 C27 Fe1 155.9(7) . . ?
O1 C27 Fe2 130.0(6) . . ?
Fe1 C27 Fe2 73.7(3) . . ?
O2 C28 Fe1 179.0(8) . . ?
O3 C29 Fe1 177.9(9) . . ?
O4 C30 Fe2 177.7(7) . . ?
P1 C31 H31A 109.5 . . ?
P1 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
P1 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
P1 C32 H32A 109.5 . . ?
P1 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
P1 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 P1 109.1(6) . . ?
C34 C33 H33A 109.9 . . ?
P1 C33 H33A 109.9 . . ?
C34 C33 H33B 109.9 . . ?
P1 C33 H33B 109.9 . . ?
H33A C33 H33B 108.3 . . ?
C33 C34 P2 109.1(6) . . ?
C33 C34 H34A 109.9 . . ?
P2 C34 H34A 109.9 . . ?
C33 C34 H34B 109.9 . . ?
P2 C34 H34B 109.9 . . ?
H34A C34 H34B 108.3 . . ?
P2 C35 H35A 109.5 . . ?
P2 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
P2 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P2 C36 H36A 109.5 . . ?
P2 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
P2 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.68
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.703
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.130
_database_code_depnum_ccdc_archive 'CCDC 1028100'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_rg181p3-a

_audit_creation_date             2014-01-28T11:09:25-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C36 H38 Fe2 O4 P2 S2 Si, C H2 Cl2'
_chemical_formula_sum            'C37 H40 Cl2 Fe2 O4 P2 S2 Si'
_chemical_formula_weight         885.44

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  -P2ybc
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.4702(5)
_cell_length_b                   11.9426(5)
_cell_length_c                   29.2444(14)
_cell_angle_alpha                90
_cell_angle_beta                 94.382(4)
_cell_angle_gamma                90
_cell_volume                     3994.3(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    170(2)
_cell_measurement_reflns_used    8318
_cell_measurement_theta_min      2.8965
_cell_measurement_theta_max      31.6283

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       fragment
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1824
_exptl_special_details           
;
 ?
;

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
        Empirical absorption correction using spherical harmonics,
        implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.8298
_exptl_absorpt_correction_T_max  0.8969

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_source                   'sealed X-ray tube'
_diffrn_ambient_temperature      170(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          X-ray
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.3622
_diffrn_orient_matrix_ub_11      0.0108633719
_diffrn_orient_matrix_ub_12      0.0133488514
_diffrn_orient_matrix_ub_13      -0.0229449829
_diffrn_orient_matrix_ub_21      0.0608664081
_diffrn_orient_matrix_ub_22      -0.0067268643
_diffrn_orient_matrix_ub_23      0.005534552
_diffrn_orient_matrix_ub_31      -0.0045880696
_diffrn_orient_matrix_ub_32      -0.0575309951
_diffrn_orient_matrix_ub_33      -0.0059782264
_diffrn_measurement_device       'Kappa-geometry diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_unetI/netI     0.0724
_diffrn_reflns_number            30116
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         2.9
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_full        26.37
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_reflns_number_total             8162
_reflns_number_gt                5191
_reflns_threshold_expression     >2sigma(I)

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_cell_refinement       
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_data_reduction        
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET)
        (compiled Nov  6 2009,16:24:50)
;
_computing_structure_solution    'SIR-92 (Altomare et al., 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    
;
        ORTEP3 for Windows (Farrugia, 1997)
        MERCURY  (Bruno et al., 2002)
;
_computing_publication_material  
;
        WinGX (Farrugia, 1999)
        PLATON (Spek, 1990-2003)
        enCIFer (Allen et al., 2004)
;

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_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)+(0.0540P)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    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         8162
_refine_ls_number_parameters     475
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.0885
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.1068
_refine_ls_wR_factor_gt          0.0969
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.94
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.858
_refine_diff_density_min         -0.63
_refine_diff_density_rms         0.074

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 '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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.6292(3) 0.6188(3) 0.35335(11) 0.0246(7) Uani 1 1 d . A .
H1 H 0.6269 0.6041 0.3196 0.03 Uiso 1 1 calc R . .
C2 C 0.8660(3) 0.7355(3) 0.35462(10) 0.0217(7) Uani 1 1 d . A .
H2 H 0.8599 0.7286 0.3204 0.026 Uiso 1 1 calc R . .
C3 C 0.5515(3) 0.5295(3) 0.37227(11) 0.0262(8) Uani 1 1 d . . .
C4 C 0.5163(3) 0.5364(3) 0.41643(12) 0.0357(9) Uani 1 1 d . . .
H4 H 0.5416 0.5978 0.4353 0.043 Uiso 1 1 calc R . .
C5 C 0.4448(3) 0.4552(3) 0.43356(13) 0.0437(10) Uani 1 1 d . . .
H5 H 0.4225 0.4604 0.4641 0.052 Uiso 1 1 calc R . .
C6 C 0.4063(3) 0.3666(3) 0.40597(14) 0.0440(10) Uani 1 1 d . . .
H6 H 0.3569 0.311 0.4174 0.053 Uiso 1 1 calc R . .
C7 C 0.4397(3) 0.3597(3) 0.36206(14) 0.0427(10) Uani 1 1 d . . .
H7 H 0.4126 0.2992 0.343 0.051 Uiso 1 1 calc R . .
C8 C 0.5126(3) 0.4397(3) 0.34498(12) 0.0336(9) Uani 1 1 d . . .
H8 H 0.5359 0.4332 0.3146 0.04 Uiso 1 1 calc R . .
C9 C 0.9965(3) 0.7370(3) 0.36759(11) 0.0231(7) Uani 1 1 d . . .
C10 C 1.0464(3) 0.7929(3) 0.40587(12) 0.0296(8) Uani 1 1 d . . .
H10 H 0.9976 0.8339 0.4247 0.035 Uiso 1 1 calc R . .
C11 C 1.1658(3) 0.7902(3) 0.41727(13) 0.0359(9) Uani 1 1 d . . .
H11 H 1.1977 0.8291 0.4437 0.043 Uiso 1 1 calc R . .
C12 C 1.2383(3) 0.7315(3) 0.39063(14) 0.0417(10) Uani 1 1 d . . .
H12 H 1.3202 0.7294 0.3985 0.05 Uiso 1 1 calc R . .
C13 C 1.1911(3) 0.6758(4) 0.35239(14) 0.0439(10) Uani 1 1 d . . .
H13 H 1.2405 0.6347 0.3339 0.053 Uiso 1 1 calc R . .
C14 C 1.0725(3) 0.6794(3) 0.34093(13) 0.0361(9) Uani 1 1 d . . .
H14 H 1.0415 0.6416 0.3141 0.043 Uiso 1 1 calc R . .
C16 C 0.6480(3) 0.8273(3) 0.46082(13) 0.0369(9) Uani 1 1 d . . .
C17 C 0.4985(4) 0.9458(3) 0.40699(13) 0.0421(10) Uani 1 1 d . . .
C18 C 0.4894(4) 0.9332(3) 0.30060(13) 0.0435(10) Uani 1 1 d . . .
C19 C 0.6730(3) 0.8263(3) 0.26944(13) 0.0396(10) Uani 1 1 d . . .
C20A C 0.6915(7) 1.1654(6) 0.3886(2) 0.0337(19) Uiso 0.45 1 d PD A 1
H20A H 0.6083 1.1684 0.3769 0.04 Uiso 0.45 1 calc PR A 1
H20B H 0.7114 1.2375 0.404 0.04 Uiso 0.45 1 calc PR A 1
C21A C 0.7671(8) 1.1501(8) 0.3485(3) 0.038(2) Uiso 0.45 1 d PD A 1
H21A H 0.8418 1.1146 0.3599 0.046 Uiso 0.45 1 calc PR A 1
H21B H 0.7856 1.2247 0.3362 0.046 Uiso 0.45 1 calc PR A 1
C20B C 0.7904(6) 1.1446(6) 0.3889(2) 0.0410(17) Uiso 0.55 1 d PD A 2
H20C H 0.8157 1.2147 0.4048 0.049 Uiso 0.55 1 calc PR A 2
H20D H 0.8611 1.1056 0.3797 0.049 Uiso 0.55 1 calc PR A 2
C21B C 0.7133(7) 1.1729(6) 0.3468(2) 0.0411(19) Uiso 0.55 1 d PD A 2
H21C H 0.744 1.2418 0.3332 0.049 Uiso 0.55 1 calc PR A 2
H21D H 0.6343 1.1905 0.3563 0.049 Uiso 0.55 1 calc PR A 2
C22 C 0.8484(4) 1.0454(4) 0.46494(18) 0.0732(16) Uani 1 1 d . A .
H22A H 0.839 0.9997 0.4923 0.088 Uiso 1 1 calc R . .
H22B H 0.8721 1.1213 0.4743 0.088 Uiso 1 1 calc R . .
H22C H 0.9085 1.012 0.4471 0.088 Uiso 1 1 calc R . .
C23 C 0.6243(4) 1.1291(5) 0.4676(2) 0.094(2) Uani 1 1 d . A .
H23A H 0.6091 1.0833 0.4944 0.113 Uiso 1 1 calc R . .
H23B H 0.5499 1.1492 0.4509 0.113 Uiso 1 1 calc R . .
H23C H 0.6659 1.1974 0.4779 0.113 Uiso 1 1 calc R . .
C24 C 0.8300(4) 1.0614(4) 0.27125(17) 0.0736(16) Uani 1 1 d . A .
H24A H 0.893 1.0254 0.2904 0.088 Uiso 1 1 calc R . .
H24B H 0.8528 1.1382 0.2642 0.088 Uiso 1 1 calc R . .
H24C H 0.8154 1.0191 0.2427 0.088 Uiso 1 1 calc R . .
C25 C 0.6029(5) 1.1487(4) 0.26361(17) 0.0716(15) Uani 1 1 d . A .
H25A H 0.5278 1.1589 0.277 0.086 Uiso 1 1 calc R . .
H25B H 0.59 1.1112 0.2338 0.086 Uiso 1 1 calc R . .
H25C H 0.6391 1.222 0.2594 0.086 Uiso 1 1 calc R . .
C26 C 0.8121(3) 0.5728(3) 0.43713(11) 0.0250(8) Uani 1 1 d . . .
C27 C 0.8585(3) 0.6452(3) 0.47083(11) 0.0278(8) Uani 1 1 d . . .
H27 H 0.8783 0.7193 0.4625 0.033 Uiso 1 1 calc R . .
C28 C 0.8769(3) 0.6127(3) 0.51609(12) 0.0357(9) Uani 1 1 d . . .
H28 H 0.9094 0.6643 0.5383 0.043 Uiso 1 1 calc R . .
C29 C 0.8486(3) 0.5066(3) 0.52934(13) 0.0400(10) Uani 1 1 d . . .
H29 H 0.8615 0.4843 0.5605 0.048 Uiso 1 1 calc R . .
C30 C 0.8013(4) 0.4333(3) 0.49690(13) 0.0470(11) Uani 1 1 d . . .
H30 H 0.7807 0.3597 0.5056 0.056 Uiso 1 1 calc R . .
C31 C 0.7836(3) 0.4661(3) 0.45142(13) 0.0415(10) Uani 1 1 d . . .
H31 H 0.7511 0.4141 0.4294 0.05 Uiso 1 1 calc R . .
C32 C 0.8536(3) 0.4901(3) 0.34168(11) 0.0242(7) Uani 1 1 d . . .
C33 C 0.8247(3) 0.4730(3) 0.29557(12) 0.0320(8) Uani 1 1 d . . .
H33 H 0.7605 0.5128 0.281 0.038 Uiso 1 1 calc R . .
C34 C 0.8869(4) 0.3992(3) 0.26976(13) 0.0424(10) Uani 1 1 d . . .
H34 H 0.8643 0.3883 0.2381 0.051 Uiso 1 1 calc R . .
C35 C 0.9813(4) 0.3420(3) 0.29017(15) 0.0466(11) Uani 1 1 d . . .
H35 H 1.0255 0.2932 0.2725 0.056 Uiso 1 1 calc R . .
C36 C 1.0109(3) 0.3561(3) 0.33611(16) 0.0480(11) Uani 1 1 d . . .
H36 H 1.0751 0.3158 0.3505 0.058 Uiso 1 1 calc R . .
C37 C 0.9480(3) 0.4284(3) 0.36163(13) 0.0385(9) Uani 1 1 d . . .
H37 H 0.9693 0.4365 0.3935 0.046 Uiso 1 1 calc R . .
O1 O 0.6438(3) 0.7909(3) 0.49700(10) 0.0587(9) Uani 1 1 d . . .
O2 O 0.4069(3) 0.9833(3) 0.40852(11) 0.0705(10) Uani 1 1 d . . .
O3 O 0.3958(3) 0.9552(3) 0.28722(11) 0.0751(10) Uani 1 1 d . . .
O4 O 0.7004(3) 0.7770(3) 0.23824(10) 0.0671(10) Uani 1 1 d . . .
Si1 Si 0.78859(8) 0.60654(8) 0.37470(3) 0.0224(2) Uani 1 1 d . . .
P1 P 0.71239(10) 1.05091(8) 0.43051(3) 0.0408(3) Uani 1 1 d D . .
P2 P 0.69842(9) 1.06400(8) 0.30162(3) 0.0369(3) Uani 1 1 d D . .
S1 S 0.55653(7) 0.75579(7) 0.35881(3) 0.0282(2) Uani 1 1 d . . .
S2 S 0.79939(7) 0.87327(7) 0.36529(3) 0.02370(19) Uani 1 1 d . . .
Fe1 Fe 0.63930(4) 0.88890(4) 0.405576(16) 0.02682(13) Uani 1 1 d . A .
Fe2 Fe 0.63399(4) 0.89551(4) 0.319184(16) 0.02767(13) Uani 1 1 d . A .
C15A C 0.1478(6) 0.0334(5) 0.36348(18) 0.0578(16) Uani 0.8 1 d PDU B 1
H15A H 0.2022 -0.0307 0.3683 0.069 Uiso 0.8 1 calc PR B 1
H15B H 0.0697 0.0034 0.3533 0.069 Uiso 0.8 1 calc PR B 1
Cl1A Cl 0.1397(3) 0.1053(4) 0.41528(10) 0.0699(8) Uani 0.8 1 d PDU B 1
Cl2A Cl 0.19571(19) 0.11988(13) 0.32146(6) 0.0844(6) Uani 0.8 1 d PDU B 1
C15B C 0.1946(15) 0.075(2) 0.3640(6) 0.045(7) Uiso 0.2 1 d PD C 2
H15C H 0.2403 0.0046 0.3683 0.054 Uiso 0.2 1 calc PR C 2
H15D H 0.2434 0.1304 0.3492 0.054 Uiso 0.2 1 calc PR C 2
Cl1B Cl 0.158(2) 0.125(2) 0.4174(7) 0.148(9) Uani 0.2 1 d PD C 2
Cl2B Cl 0.0662(7) 0.0484(6) 0.3284(3) 0.115(4) Uani 0.2 1 d PD C 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_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 C3 1.521(4) . ?
C1 S1 1.848(3) . ?
C1 Si1 1.892(3) . ?
C1 H1 1 . ?
C2 C9 1.515(4) . ?
C2 S2 1.851(3) . ?
C2 Si1 1.893(3) . ?
C2 H2 1 . ?
C3 C4 1.385(5) . ?
C3 C8 1.389(5) . ?
C4 C5 1.388(5) . ?
C4 H4 0.95 . ?
C5 C6 1.382(5) . ?
C5 H5 0.95 . ?
C6 C7 1.371(5) . ?
C6 H6 0.95 . ?
C7 C8 1.387(5) . ?
C7 H7 0.95 . ?
C8 H8 0.95 . ?
C9 C10 1.389(5) . ?
C9 C14 1.395(5) . ?
C10 C11 1.385(5) . ?
C10 H10 0.95 . ?
C11 C12 1.375(5) . ?
C11 H11 0.95 . ?
C12 C13 1.376(5) . ?
C12 H12 0.95 . ?
C13 C14 1.377(5) . ?
C13 H13 0.95 . ?
C14 H14 0.95 . ?
C16 O1 1.149(4) . ?
C16 Fe1 1.771(4) . ?
C17 O2 1.147(4) . ?
C17 Fe1 1.755(4) . ?
C18 O3 1.144(4) . ?
C18 Fe2 1.764(4) . ?
C19 O4 1.151(4) . ?
C19 Fe2 1.760(4) . ?
C20A C21A 1.522(10) . ?
C20A P1 1.840(7) . ?
C20A H20A 0.99 . ?
C20A H20B 0.99 . ?
C21A P2 1.842(8) . ?
C21A H21A 0.99 . ?
C21A H21B 0.99 . ?
C20B C21B 1.498(8) . ?
C20B P1 1.924(6) . ?
C20B H20C 0.99 . ?
C20B H20D 0.99 . ?
C21B P2 1.853(7) . ?
C21B H21C 0.99 . ?
C21B H21D 0.99 . ?
C22 P1 1.792(5) . ?
C22 H22A 0.98 . ?
C22 H22B 0.98 . ?
C22 H22C 0.98 . ?
C23 P1 1.800(5) . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 P2 1.809(4) . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 P2 1.809(4) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C27 1.387(4) . ?
C26 C31 1.388(5) . ?
C26 Si1 1.869(3) . ?
C27 C28 1.380(5) . ?
C27 H27 0.95 . ?
C28 C29 1.371(5) . ?
C28 H28 0.95 . ?
C29 C30 1.372(5) . ?
C29 H29 0.95 . ?
C30 C31 1.387(5) . ?
C30 H30 0.95 . ?
C31 H31 0.95 . ?
C32 C33 1.379(4) . ?
C32 C37 1.399(5) . ?
C32 Si1 1.880(3) . ?
C33 C34 1.392(5) . ?
C33 H33 0.95 . ?
C34 C35 1.377(6) . ?
C34 H34 0.95 . ?
C35 C36 1.371(6) . ?
C35 H35 0.95 . ?
C36 C37 1.381(5) . ?
C36 H36 0.95 . ?
C37 H37 0.95 . ?
P1 Fe1 2.2101(11) . ?
P2 Fe2 2.2174(11) . ?
S1 Fe2 2.2525(10) . ?
S1 Fe1 2.2584(10) . ?
S2 Fe2 2.2576(9) . ?
S2 Fe1 2.2639(9) . ?
Fe1 Fe2 2.5238(7) . ?
C15A Cl2A 1.727(5) . ?
C15A Cl1A 1.750(6) . ?
C15A H15A 0.99 . ?
C15A H15B 0.99 . ?
C15B Cl1B 1.759(15) . ?
C15B Cl2B 1.764(13) . ?
C15B H15C 0.99 . ?
C15B H15D 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 C1 S1 108.0(2) . . ?
C3 C1 Si1 113.8(2) . . ?
S1 C1 Si1 118.07(17) . . ?
C3 C1 H1 105.3 . . ?
S1 C1 H1 105.3 . . ?
Si1 C1 H1 105.3 . . ?
C9 C2 S2 111.1(2) . . ?
C9 C2 Si1 114.2(2) . . ?
S2 C2 Si1 117.47(16) . . ?
C9 C2 H2 104.1 . . ?
S2 C2 H2 104.1 . . ?
Si1 C2 H2 104.1 . . ?
C4 C3 C8 118.6(3) . . ?
C4 C3 C1 121.2(3) . . ?
C8 C3 C1 120.2(3) . . ?
C3 C4 C5 121.1(3) . . ?
C3 C4 H4 119.4 . . ?
C5 C4 H4 119.4 . . ?
C6 C5 C4 119.7(4) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 H5 120.1 . . ?
C7 C6 C5 119.5(4) . . ?
C7 C6 H6 120.2 . . ?
C5 C6 H6 120.2 . . ?
C6 C7 C8 121.0(4) . . ?
C6 C7 H7 119.5 . . ?
C8 C7 H7 119.5 . . ?
C7 C8 C3 120.0(3) . . ?
C7 C8 H8 120 . . ?
C3 C8 H8 120 . . ?
C10 C9 C14 116.8(3) . . ?
C10 C9 C2 123.1(3) . . ?
C14 C9 C2 120.1(3) . . ?
C11 C10 C9 121.5(3) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C12 C11 C10 120.4(4) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C11 C12 C13 119.3(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C12 C13 C14 120.2(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C13 C14 C9 121.8(4) . . ?
C13 C14 H14 119.1 . . ?
C9 C14 H14 119.1 . . ?
O1 C16 Fe1 173.9(3) . . ?
O2 C17 Fe1 179.1(4) . . ?
O3 C18 Fe2 177.5(4) . . ?
O4 C19 Fe2 176.7(4) . . ?
C21A C20A P1 111.8(6) . . ?
C21A C20A H20A 109.3 . . ?
P1 C20A H20A 109.3 . . ?
C21A C20A H20B 109.3 . . ?
P1 C20A H20B 109.3 . . ?
H20A C20A H20B 107.9 . . ?
C20A C21A P2 113.8(6) . . ?
C20A C21A H21A 108.8 . . ?
P2 C21A H21A 108.8 . . ?
C20A C21A H21B 108.8 . . ?
P2 C21A H21B 108.8 . . ?
H21A C21A H21B 107.7 . . ?
C21B C20B P1 112.2(5) . . ?
C21B C20B H20C 109.2 . . ?
P1 C20B H20C 109.2 . . ?
C21B C20B H20D 109.2 . . ?
P1 C20B H20D 109.2 . . ?
H20C C20B H20D 107.9 . . ?
C20B C21B P2 116.3(5) . . ?
C20B C21B H21C 108.2 . . ?
P2 C21B H21C 108.2 . . ?
C20B C21B H21D 108.2 . . ?
P2 C21B H21D 108.2 . . ?
H21C C21B H21D 107.4 . . ?
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 . . ?
P1 C23 H23A 109.5 . . ?
P1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
P1 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 . . ?
P2 C25 H25A 109.5 . . ?
P2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C31 116.4(3) . . ?
C27 C26 Si1 125.4(3) . . ?
C31 C26 Si1 118.2(3) . . ?
C28 C27 C26 121.9(3) . . ?
C28 C27 H27 119 . . ?
C26 C27 H27 119 . . ?
C29 C28 C27 120.6(3) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C28 C29 C30 118.9(3) . . ?
C28 C29 H29 120.5 . . ?
C30 C29 H29 120.5 . . ?
C29 C30 C31 120.3(4) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 H30 119.9 . . ?
C30 C31 C26 121.8(3) . . ?
C30 C31 H31 119.1 . . ?
C26 C31 H31 119.1 . . ?
C33 C32 C37 116.8(3) . . ?
C33 C32 Si1 122.4(3) . . ?
C37 C32 Si1 120.0(2) . . ?
C32 C33 C34 121.9(3) . . ?
C32 C33 H33 119 . . ?
C34 C33 H33 119 . . ?
C35 C34 C33 119.8(4) . . ?
C35 C34 H34 120.1 . . ?
C33 C34 H34 120.1 . . ?
C36 C35 C34 119.5(4) . . ?
C36 C35 H35 120.3 . . ?
C34 C35 H35 120.3 . . ?
C35 C36 C37 120.4(4) . . ?
C35 C36 H36 119.8 . . ?
C37 C36 H36 119.8 . . ?
C36 C37 C32 121.6(4) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?
C26 Si1 C32 108.00(15) . . ?
C26 Si1 C1 113.74(14) . . ?
C32 Si1 C1 107.41(14) . . ?
C26 Si1 C2 116.25(14) . . ?
C32 Si1 C2 103.21(14) . . ?
C1 Si1 C2 107.40(14) . . ?
C22 P1 C23 100.7(2) . . ?
C22 P1 C20A 117.7(3) . . ?
C23 P1 C20A 88.0(3) . . ?
C22 P1 C20B 87.1(3) . . ?
C23 P1 C20B 112.9(3) . . ?
C22 P1 Fe1 116.43(16) . . ?
C23 P1 Fe1 115.9(2) . . ?
C20A P1 Fe1 113.8(3) . . ?
C20B P1 Fe1 118.9(2) . . ?
C24 P2 C25 101.3(2) . . ?
C24 P2 C21A 92.8(3) . . ?
C25 P2 C21A 110.5(4) . . ?
C24 P2 C21B 109.1(3) . . ?
C25 P2 C21B 93.7(3) . . ?
C24 P2 Fe2 113.79(15) . . ?
C25 P2 Fe2 116.93(17) . . ?
C21A P2 Fe2 117.7(3) . . ?
C21B P2 Fe2 119.1(2) . . ?
C1 S1 Fe2 114.40(11) . . ?
C1 S1 Fe1 120.26(11) . . ?
Fe2 S1 Fe1 68.04(3) . . ?
C2 S2 Fe2 110.06(10) . . ?
C2 S2 Fe1 121.53(10) . . ?
Fe2 S2 Fe1 67.86(3) . . ?
C17 Fe1 C16 97.33(17) . . ?
C17 Fe1 P1 88.83(14) . . ?
C16 Fe1 P1 93.97(13) . . ?
C17 Fe1 S1 86.67(13) . . ?
C16 Fe1 S1 104.58(13) . . ?
P1 Fe1 S1 161.32(4) . . ?
C17 Fe1 S2 145.93(13) . . ?
C16 Fe1 S2 116.66(12) . . ?
P1 Fe1 S2 86.65(4) . . ?
S1 Fe1 S2 86.96(3) . . ?
C17 Fe1 Fe2 93.42(13) . . ?
C16 Fe1 Fe2 157.14(12) . . ?
P1 Fe1 Fe2 106.41(3) . . ?
S1 Fe1 Fe2 55.87(3) . . ?
S2 Fe1 Fe2 55.95(3) . . ?
C19 Fe2 C18 99.06(17) . . ?
C19 Fe2 P2 97.14(13) . . ?
C18 Fe2 P2 91.11(14) . . ?
C19 Fe2 S1 102.27(13) . . ?
C18 Fe2 S1 87.07(14) . . ?
P2 Fe2 S1 160.54(4) . . ?
C19 Fe2 S2 100.58(12) . . ?
C18 Fe2 S2 160.30(13) . . ?
P2 Fe2 S2 88.02(4) . . ?
S1 Fe2 S2 87.25(3) . . ?
C19 Fe2 Fe1 145.53(12) . . ?
C18 Fe2 Fe1 105.46(13) . . ?
P2 Fe2 Fe1 106.10(3) . . ?
S1 Fe2 Fe1 56.09(3) . . ?
S2 Fe2 Fe1 56.19(3) . . ?
Cl2A C15A Cl1A 111.3(4) . . ?
Cl2A C15A H15A 109.4 . . ?
Cl1A C15A H15A 109.4 . . ?
Cl2A C15A H15B 109.4 . . ?
Cl1A C15A H15B 109.4 . . ?
H15A C15A H15B 108 . . ?
Cl1B C15B Cl2B 109.7(14) . . ?
Cl1B C15B H15C 109.7 . . ?
Cl2B C15B H15C 109.7 . . ?
Cl1B C15B H15D 109.7 . . ?
Cl2B C15B H15D 109.7 . . ?
H15C C15B H15D 108.2 . . ?

#----------------------------------------------------------------------------#
#                   RES FILE                                                 #
#----------------------------------------------------------------------------#

_iucr_refine_instruction_details 
;
TITL RG181P3-a at 170 K in P2(1)/c (#14 in standard setting)
CELL  0.71073  11.4702  11.9426  29.2444   90.000   94.382   90.000
ZERR     4.00   0.0005   0.0005   0.0014    0.000    0.004    0.000
LATT   1
SYMM  - X, 1/2 + Y, 1/2 - Z
SFAC  C    H    O    SI   P    S    FE   CL
UNIT  148  160  16   4    8    8    8    8
MERG   2
SHEL 13 0.8
SADI  C15A CL1A C15A CL2A C15B CL1B C15B CL2B
SADI  0.08 CL1A CL2A CL1B CL2B
SADI  P1 C20A P1 C20B P2 C21A P2 C21B
SADI  C20A C21A C20B C21B
SADI  0.08 P1 C21A P1 C21B P2 C20A P2 C20B
DELU  0.010 0.010 C15A CL1A CL2A
SIMU  0.040 0.080 1.700 C15B CL1B CL2B
FMAP   2
PLAN   25
SIZE     0.10   0.12   0.15
ACTA
BOND   $H
L.S.  10
TEMP  -103.00
WGHT    0.054000
FVAR       0.21655
MOLE    1
C1    1    0.629154    0.618816    0.353347    11.00000    0.02309    0.02751 =
         0.02313    0.00063    0.00105   -0.00101
AFIX  13
H1    2    0.626898    0.604065    0.319631    11.00000   -1.20000
AFIX   0
C2    1    0.866029    0.735497    0.354622    11.00000    0.02298    0.02379 =
         0.01832   -0.00044    0.00171    0.00408
AFIX  13
H2    2    0.859903    0.728561    0.320446    11.00000   -1.20000
AFIX   0
C3    1    0.551459    0.529451    0.372268    11.00000    0.02097    0.03201 =
         0.02472    0.00321   -0.00369   -0.00012
C4    1    0.516319    0.536406    0.416433    11.00000    0.03749    0.04034 =
         0.02948   -0.00376    0.00448   -0.00743
AFIX  43
H4    2    0.541555    0.597800    0.435335    11.00000   -1.20000
AFIX   0
C5    1    0.444816    0.455159    0.433557    11.00000    0.04103    0.05661 =
         0.03465    0.00440    0.01099   -0.00651
AFIX  43
H5    2    0.422498    0.460403    0.464105    11.00000   -1.20000
AFIX   0
C6    1    0.406260    0.366639    0.405975    11.00000    0.03589    0.04529 =
         0.05045    0.01588    0.00132   -0.01298
AFIX  43
H6    2    0.356891    0.310970    0.417367    11.00000   -1.20000
AFIX   0
C7    1    0.439739    0.359707    0.362061    11.00000    0.04754    0.03636 =
         0.04286    0.00200   -0.00534   -0.01229
AFIX  43
H7    2    0.412634    0.299185    0.343026    11.00000   -1.20000
AFIX   0
C8    1    0.512609    0.439731    0.344984    11.00000    0.03558    0.03602 =
         0.02857    0.00159   -0.00241   -0.00249
AFIX  43
H8    2    0.535935    0.433151    0.314622    11.00000   -1.20000
AFIX   0
C9    1    0.996484    0.736974    0.367593    11.00000    0.02247    0.02021 =
         0.02691    0.00452    0.00449    0.00121
C10   1    1.046398    0.792887    0.405872    11.00000    0.02626    0.02974 =
         0.03313   -0.00213    0.00503   -0.00043
AFIX  43
H10   2    0.997555    0.833911    0.424651    11.00000   -1.20000
AFIX   0
C11   1    1.165788    0.790162    0.417274    11.00000    0.02847    0.03773 =
         0.04045    0.00273   -0.00482   -0.00665
AFIX  43
H11   2    1.197749    0.829070    0.443660    11.00000   -1.20000
AFIX   0
C12   1    1.238306    0.731478    0.390628    11.00000    0.02147    0.04788 =
         0.05641    0.01050    0.00673    0.00334
AFIX  43
H12   2    1.320167    0.729405    0.398528    11.00000   -1.20000
AFIX   0
C13   1    1.191124    0.675768    0.352395    11.00000    0.02688    0.05199 =
         0.05539   -0.00332    0.01923    0.00822
AFIX  43
H13   2    1.240528    0.634704    0.333856    11.00000   -1.20000
AFIX   0
C14   1    1.072469    0.679371    0.340929    11.00000    0.03392    0.04135 =
         0.03370   -0.00427    0.00696    0.00349
AFIX  43
H14   2    1.041524    0.641564    0.314109    11.00000   -1.20000
AFIX   0
C16   1    0.648043    0.827268    0.460815    11.00000    0.03357    0.04257 =
         0.03532   -0.00395    0.00838    0.01353
C17   1    0.498549    0.945807    0.406991    11.00000    0.04288    0.03697 =
         0.04654   -0.00243    0.00456    0.00568
C18   1    0.489352    0.933202    0.300602    11.00000    0.04327    0.04815 =
         0.03822    0.00515   -0.00173    0.01078
C19   1    0.672963    0.826331    0.269444    11.00000    0.04226    0.04472 =
         0.03024    0.00959   -0.00749    0.00542
PART    1
C20A  1    0.691515    1.165429    0.388576    10.45000    0.03371
AFIX  23
H20A  2    0.608265    1.168425    0.376886    10.45000   -1.20000
H20B  2    0.711386    1.237533    0.403956    10.45000   -1.20000
AFIX   0
C21A  1    0.767137    1.150053    0.348496    10.45000    0.03801
AFIX  23
H21A  2    0.841832    1.114646    0.359880    10.45000   -1.20000
H21B  2    0.785561    1.224652    0.336163    10.45000   -1.20000
AFIX   0
PART    2
C20B  1    0.790388    1.144594    0.388873    10.55000    0.04102
AFIX  23
H20C  2    0.815723    1.214661    0.404768    10.55000   -1.20000
H20D  2    0.861140    1.105632    0.379711    10.55000   -1.20000
AFIX   0
C21B  1    0.713310    1.172938    0.346788    10.55000    0.04107
AFIX  23
H21C  2    0.744021    1.241773    0.333163    10.55000   -1.20000
H21D  2    0.634343    1.190507    0.356289    10.55000   -1.20000
AFIX   0
PART    0
C22   1    0.848389    1.045365    0.464944    11.00000    0.03380    0.07230 =
         0.11520   -0.04960    0.01596   -0.00553
AFIX 137
H22A  2    0.838992    0.999689    0.492258    11.00000   -1.20000
H22B  2    0.872065    1.121339    0.474293    11.00000   -1.20000
H22C  2    0.908478    1.012036    0.447110    11.00000   -1.20000
AFIX   0
C23   1    0.624297    1.129129    0.467637    11.00000    0.05357    0.10121 =
         0.12315   -0.08256   -0.02495    0.03412
AFIX 137
H23A  2    0.609126    1.083344    0.494352    11.00000   -1.20000
H23B  2    0.549927    1.149194    0.450919    11.00000   -1.20000
H23C  2    0.665876    1.197435    0.477853    11.00000   -1.20000
AFIX   0
C24   1    0.829986    1.061390    0.271246    11.00000    0.09380    0.04808 =
         0.08502    0.03466    0.04653    0.01254
AFIX 137
H24A  2    0.893043    1.025421    0.290430    11.00000   -1.20000
H24B  2    0.852803    1.138188    0.264200    11.00000   -1.20000
H24C  2    0.815389    1.019146    0.242652    11.00000   -1.20000
AFIX   0
C25   1    0.602904    1.148724    0.263608    11.00000    0.09145    0.04210 =
         0.07792    0.02615   -0.01569    0.00805
AFIX 137
H25A  2    0.527832    1.158874    0.276974    11.00000   -1.20000
H25B  2    0.590021    1.111227    0.233843    11.00000   -1.20000
H25C  2    0.639128    1.221960    0.259417    11.00000   -1.20000
AFIX   0
C26   1    0.812081    0.572802    0.437134    11.00000    0.02168    0.02598 =
         0.02710    0.00369   -0.00017    0.00303
C27   1    0.858535    0.645203    0.470833    11.00000    0.02864    0.02653 =
         0.02824    0.00061    0.00177    0.00154
AFIX  43
H27   2    0.878320    0.719319    0.462521    11.00000   -1.20000
AFIX   0
C28   1    0.876861    0.612729    0.516086    11.00000    0.03699    0.04359 =
         0.02583   -0.00624   -0.00208    0.00371
AFIX  43
H28   2    0.909369    0.664336    0.538261    11.00000   -1.20000
AFIX   0
C29   1    0.848573    0.506632    0.529342    11.00000    0.03640    0.05565 =
         0.02746    0.01006   -0.00060    0.00123
AFIX  43
H29   2    0.861475    0.484266    0.560492    11.00000   -1.20000
AFIX   0
C30   1    0.801346    0.433308    0.496904    11.00000    0.06009    0.03869 =
         0.04025    0.01762   -0.00916   -0.01136
AFIX  43
H30   2    0.780685    0.359743    0.505637    11.00000   -1.20000
AFIX   0
C31   1    0.783634    0.466110    0.451416    11.00000    0.05179    0.03438 =
         0.03582    0.00243   -0.01263   -0.00728
AFIX  43
H31   2    0.751114    0.414077    0.429417    11.00000   -1.20000
AFIX   0
C32   1    0.853639    0.490084    0.341677    11.00000    0.02371    0.02192 =
         0.02687   -0.00154    0.00044   -0.00340
C33   1    0.824730    0.473031    0.295570    11.00000    0.03288    0.03209 =
         0.03148   -0.00074    0.00523    0.00305
AFIX  43
H33   2    0.760491    0.512820    0.280991    11.00000   -1.20000
AFIX   0
C34   1    0.886920    0.399217    0.269757    11.00000    0.05337    0.04237 =
         0.03237   -0.00444    0.00953    0.00076
AFIX  43
H34   2    0.864302    0.388334    0.238139    11.00000   -1.20000
AFIX   0
C35   1    0.981283    0.342029    0.290166    11.00000    0.04824    0.03358 =
         0.06063   -0.01207    0.02047    0.00696
AFIX  43
H35   2    1.025505    0.293214    0.272550    11.00000   -1.20000
AFIX   0
C36   1    1.010923    0.356086    0.336110    11.00000    0.03844    0.03796 =
         0.06685   -0.00909   -0.00088    0.01619
AFIX  43
H36   2    1.075125    0.315834    0.350470    11.00000   -1.20000
AFIX   0
C37   1    0.948012    0.428400    0.361630    11.00000    0.04324    0.03164 =
         0.03878   -0.00708   -0.00854    0.00726
AFIX  43
H37   2    0.969290    0.436480    0.393495    11.00000   -1.20000
AFIX   0
O1    3    0.643791    0.790851    0.497001    11.00000    0.07194    0.07128 =
         0.03526    0.01647    0.02006    0.02521
O2    3    0.406868    0.983307    0.408517    11.00000    0.03898    0.07715 =
         0.09484   -0.02131    0.00149    0.02835
O3    3    0.395777    0.955185    0.287223    11.00000    0.04230    0.10016 =
         0.07903    0.01197   -0.01974    0.02613
O4    3    0.700419    0.776956    0.238236    11.00000    0.08583    0.07801 =
         0.03708   -0.01935    0.00209    0.01834
SI1   4    0.788593    0.606545    0.374701    11.00000    0.02230    0.02178 =
         0.02252    0.00104   -0.00176    0.00162
P1    5    0.712394    1.050906    0.430511    11.00000    0.06521    0.02922 =
         0.02796   -0.00372    0.00368    0.00625
P2    5    0.698417    1.064001    0.301622    11.00000    0.05126    0.02968 =
         0.02987    0.00795    0.00453    0.00641
S1    6    0.556529    0.755792    0.358810    11.00000    0.02146    0.02977 =
         0.03303    0.00332    0.00010    0.00494
S2    6    0.799388    0.873266    0.365293    11.00000    0.02497    0.02193 =
         0.02405    0.00172    0.00089    0.00403
FE1   7    0.639299    0.888897    0.405576    11.00000    0.02840    0.02752 =
         0.02471    0.00205    0.00302    0.00894
FE2   7    0.633994    0.895507    0.319184    11.00000    0.02961    0.02862 =
         0.02403    0.00479   -0.00294    0.00741
MOLE    2
PART    1
C15A  1    0.147820    0.033393    0.363482    10.80000    0.06414    0.04599 =
         0.06493    0.01355    0.01485   -0.00014
AFIX  23
H15A  2    0.202156   -0.030676    0.368258    10.80000   -1.20000
H15B  2    0.069660    0.003420    0.353272    10.80000   -1.20000
AFIX   0
CL1A  8    0.139702    0.105270    0.415279    10.80000    0.08572    0.07540 =
         0.05129    0.00421    0.02233    0.02530
CL2A  8    0.195711    0.119876    0.321459    10.80000    0.13868    0.05094 =
         0.07100    0.02007    0.05537    0.03857
PART    2
C15B  1    0.194565    0.074594    0.363958    10.20000    0.04513
AFIX  23
H15C  2    0.240337    0.004624    0.368348    10.20000   -1.20000
H15D  2    0.243405    0.130386    0.349232    10.20000   -1.20000
AFIX   0
CL1B  8    0.157558    0.125399    0.417417    10.20000    0.18171    0.12083 =
         0.13893   -0.06708   -0.01392    0.00017
CL2B  8    0.066185    0.048441    0.328419    10.20000    0.10064    0.06870 =
         0.15755   -0.07971   -0.11631    0.05846
HKLF    4
 
REM  RG181P3-a at 170 K in P2(1)/c (#14 in standard setting)
REM R1 =  0.0482 for   5191 Fo > 4sig(Fo)  and  0.0885 for all   8162 data
REM    475 parameters refined using     23 restraints
 
END
 
WGHT      0.0539      0.0000
REM Highest difference peak  0.858,  deepest hole -0.630,  1-sigma level  0.074
Q1    1   0.1153  0.0579  0.3242  11.00000  0.05    0.86
Q2    1   0.2731  0.1446  0.3506  11.00000  0.05    0.70
Q3    1   0.0356  0.0266  0.3492  11.00000  0.05    0.68
Q4    1   0.8113  0.5927  0.4119  11.00000  0.05    0.43
Q5    1   0.6431  0.8944  0.3683  11.00000  0.05    0.42
Q6    1   0.5538  0.8826  0.3177  11.00000  0.05    0.41
Q7    1   0.6329  0.8944  0.2842  11.00000  0.05    0.39
Q8    1   0.7303  0.9020  0.3251  11.00000  0.05    0.39
Q9    1   0.0185  0.0497  0.3178  11.00000  0.05    0.38
Q10   1   0.6445  0.8873  0.4400  11.00000  0.05    0.37
Q11   1   0.7244  0.9045  0.4109  11.00000  0.05    0.37
Q12   1   0.6726  0.8393  0.3094  11.00000  0.05    0.36
Q13   1   0.5568  0.8981  0.4008  11.00000  0.05    0.35
Q14   1   0.7061  0.6098  0.3641  11.00000  0.05    0.35
Q15   1   0.8235  0.5356  0.3596  11.00000  0.05    0.34
Q16   1   0.7447  1.0621  0.2686  11.00000  0.05    0.34
Q17   1   0.5676  0.8038  0.3964  11.00000  0.05    0.34
Q18   1   0.8408  0.4073  0.2944  11.00000  0.05    0.32
Q19   1   0.5616  0.9534  0.3185  11.00000  0.05    0.32
Q20   1   0.7156  0.8650  0.3586  11.00000  0.05    0.31
Q21   1   1.0405  0.7231  0.3532  11.00000  0.05    0.30
Q22   1   0.6344  1.0308  0.3095  11.00000  0.05    0.29
Q23   1   0.8635  1.0580  0.4375  11.00000  0.05    0.29
Q24   1   0.6603  1.1162  0.4441  11.00000  0.05    0.29
Q25   1   0.4195  0.4291  0.3484  11.00000  0.05    0.28
;
#----------------------------------------------------------------------------#
#                   END                                                      #
#----------------------------------------------------------------------------#
_database_code_depnum_ccdc_archive 'CCDC 1028773'
