# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2016

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

data_ic17598
_database_code_depnum_ccdc_archive 'CCDC 1503132'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C25 H26 Fe2 O5 P S4'
_chemical_formula_weight         677.37

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'
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'

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

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

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

_cell_length_a                   9.2411(3)
_cell_length_b                   11.5601(4)
_cell_length_c                   15.5168(6)
_cell_angle_alpha                92.0833(13)
_cell_angle_beta                 103.4051(11)
_cell_angle_gamma                113.4163(11)
_cell_volume                     1464.26(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9939
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      27.47

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_F_000             694
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    1.364
_shelx_estimated_absorpt_T_min   0.685
_shelx_estimated_absorpt_T_max   0.911
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6579
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12322
_diffrn_reflns_av_unetI/netI     0.0236
_diffrn_reflns_av_R_equivalents  0.0161
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.205
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6703
_reflns_number_gt                5752
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0303P)²+0.9596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6703
_refine_ls_number_parameters     347
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0278
_refine_ls_wR_factor_ref         0.0689
_refine_ls_wR_factor_gt          0.0654
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.65580(3) 0.20114(2) 0.30253(2) 0.01563(6) Uani 1 1 d . . . . .
Fe2 Fe 0.84539(3) 0.19402(3) 0.44595(2) 0.02132(7) Uani 1 1 d . . . . .
S1 S 0.82539(5) 0.37420(4) 0.40512(3) 0.01900(9) Uani 1 1 d . . . . .
S2 S 0.57116(5) 0.11389(5) 0.42022(3) 0.02279(10) Uani 1 1 d . . . . .
S3 S 0.44494(8) 0.10029(6) 0.04667(4) 0.04005(14) Uani 1 1 d . . . . .
S4 S 0.53039(8) 0.37760(6) 0.05289(4) 0.03974(14) Uani 1 1 d . . . . .
P1 P 0.46381(5) 0.24739(4) 0.21508(3) 0.01695(10) Uani 1 1 d . . . . .
C1 C 0.5786(2) 0.04148(19) 0.24928(13) 0.0254(4) Uani 1 1 d . . . . .
C2 C 0.7986(2) 0.25923(18) 0.23762(13) 0.0230(4) Uani 1 1 d . . . . .
C3 C 0.8283(2) 0.0343(2) 0.43324(14) 0.0302(4) Uani 1 1 d . . . . .
C4 C 1.0393(2) 0.24946(19) 0.42056(14) 0.0277(4) Uani 1 1 d . . . . .
C5 C 0.9076(3) 0.2355(2) 0.56546(15) 0.0380(5) Uani 1 1 d . . . . .
C6 C 0.7251(2) 0.42914(19) 0.47526(13) 0.0253(4) Uani 1 1 d . . . . .
H6A H 0.7878 0.4413 0.5385 0.030 Uiso 1 1 calc R U . . .
H6B H 0.7321 0.5136 0.4609 0.030 Uiso 1 1 calc R U . . .
C7 C 0.5479(2) 0.3440(2) 0.46730(13) 0.0260(4) Uani 1 1 d . . . . .
H7A H 0.5075 0.3856 0.5071 0.031 Uiso 1 1 calc R U . . .
H7B H 0.4832 0.3361 0.4051 0.031 Uiso 1 1 calc R U . . .
C8 C 0.5169(3) 0.2120(2) 0.49049(14) 0.0300(4) Uani 1 1 d . . . . .
H8A H 0.3991 0.1664 0.4871 0.036 Uiso 1 1 calc R U . . .
H8B H 0.5791 0.2203 0.5533 0.036 Uiso 1 1 calc R U . . .
C9 C 0.4716(2) 0.40663(17) 0.24018(11) 0.0202(4) Uani 1 1 d . . . . .
C10 C 0.6232(2) 0.51221(18) 0.26013(12) 0.0254(4) Uani 1 1 d . . . . .
H10 H 0.7186 0.5011 0.2574 0.031 Uiso 1 1 calc R U . . .
C11 C 0.6345(3) 0.63289(19) 0.28377(14) 0.0326(5) Uani 1 1 d . . . . .
H11 H 0.7375 0.7043 0.2964 0.039 Uiso 1 1 calc R U . . .
C12 C 0.4972(3) 0.6501(2) 0.28917(14) 0.0363(5) Uani 1 1 d . . . . .
H12 H 0.5059 0.7329 0.3062 0.044 Uiso 1 1 calc R U . . .
C13 C 0.3472(3) 0.5468(2) 0.26974(14) 0.0337(5) Uani 1 1 d . . . . .
H13 H 0.2528 0.5587 0.2734 0.040 Uiso 1 1 calc R U . . .
C14 C 0.3334(3) 0.42534(19) 0.24488(13) 0.0263(4) Uani 1 1 d . . . . .
H14 H 0.2294 0.3548 0.2310 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2478(2) 0.14224(18) 0.19741(13) 0.0245(4) Uani 1 1 d . . . . .
C16 C 0.1965(2) 0.0696(2) 0.26285(16) 0.0337(5) Uani 1 1 d . . . . .
H16 H 0.2746 0.0700 0.3150 0.040 Uiso 1 1 calc R U . . .
C17 C 0.0300(3) -0.0039(2) 0.2517(2) 0.0477(6) Uani 1 1 d . . . . .
H17 H -0.0056 -0.0531 0.2965 0.057 Uiso 1 1 calc R U . . .
C18 C -0.0834(3) -0.0050(3) 0.1753(2) 0.0527(8) Uani 1 1 d . . . . .
H18 H -0.1967 -0.0551 0.1680 0.063 Uiso 1 1 calc R U . . .
C19 C -0.0333(3) 0.0655(3) 0.1103(2) 0.0521(7) Uani 1 1 d . . . . .
H19 H -0.1119 0.0636 0.0579 0.062 Uiso 1 1 calc R U . . .
C20 C 0.1306(3) 0.1391(2) 0.12041(16) 0.0397(5) Uani 1 1 d . . . . .
H20 H 0.1644 0.1880 0.0751 0.048 Uiso 1 1 calc R U . . .
C21 C 0.4780(2) 0.23793(19) 0.09757(12) 0.0239(4) Uani 1 1 d . . . . .
C22 C 0.5385(4) 0.3299(3) -0.05705(16) 0.0551(7) Uani 1 1 d . . . . .
H22A H 0.6100 0.2851 -0.0519 0.083 Uiso 1 1 calc R U . . .
H22B H 0.5819 0.4055 -0.0860 0.083 Uiso 1 1 calc R U . . .
H22C H 0.4282 0.2731 -0.0930 0.083 Uiso 1 1 calc R U . . .
O1 O 0.5344(2) -0.06331(14) 0.22037(11) 0.0408(4) Uani 1 1 d . . . . .
O2 O 0.89434(19) 0.29836(16) 0.19856(11) 0.0382(4) Uani 1 1 d . . . . .
O3 O 0.8187(2) -0.06789(15) 0.42363(13) 0.0428(4) Uani 1 1 d . . . . .
O4 O 1.16225(18) 0.28297(16) 0.40368(12) 0.0421(4) Uani 1 1 d . . . . .
O5 O 0.9434(3) 0.2647(2) 0.64109(12) 0.0661(6) Uani 1 1 d . . . . .
C23 C 0.9984(11) 0.4676(8) 0.9581(6) 0.0883(19) Uani 0.590(5) 1 d . U P A 1
H23A H 1.0951 0.5202 0.9378 0.106 Uiso 0.590(5) 1 calc R U P A 1
H23B H 0.8988 0.4562 0.9112 0.106 Uiso 0.590(5) 1 calc R U P A 1
C24 C 0.9994(13) 0.3361(9) 0.9728(6) 0.127(3) Uani 0.590(5) 1 d . U P A 1
H24A H 1.0826 0.3430 1.0284 0.152 Uiso 0.590(5) 1 calc R U P A 1
H24B H 0.8908 0.2740 0.9762 0.152 Uiso 0.590(5) 1 calc R U P A 1
C25 C 1.0426(14) 0.2965(10) 0.8897(8) 0.119(3) Uani 0.590(5) 1 d . U P A 1
H25A H 1.0297 0.3509 0.8442 0.179 Uiso 0.590(5) 1 calc R U P A 1
H25B H 0.9693 0.2074 0.8655 0.179 Uiso 0.590(5) 1 calc R U P A 1
H25C H 1.1562 0.3062 0.9066 0.179 Uiso 0.590(5) 1 calc R U P A 1
C23' C 1.0090(16) 0.4337(12) 0.9960(9) 0.0883(19) Uani 0.410(5) 1 d . . P A 2
H23C H 1.1189 0.4459 1.0319 0.106 Uiso 0.410(5) 1 calc R U P A 2
H23D H 0.9263 0.3693 1.0202 0.106 Uiso 0.410(5) 1 calc R U P A 2
C24' C 0.9846(19) 0.3853(13) 0.8964(9) 0.127(3) Uani 0.410(5) 1 d . . P A 2
H24C H 0.9026 0.4083 0.8567 0.152 Uiso 0.410(5) 1 calc R U P A 2
H24D H 1.0892 0.4255 0.8800 0.152 Uiso 0.410(5) 1 calc R U P A 2
C25' C 0.928(2) 0.2449(15) 0.8851(12) 0.119(3) Uani 0.410(5) 1 d . . P A 2
H25D H 1.0195 0.2235 0.8825 0.179 Uiso 0.410(5) 1 calc R U P A 2
H25E H 0.8403 0.2068 0.8294 0.179 Uiso 0.410(5) 1 calc R U P A 2
H25F H 0.8864 0.2116 0.9359 0.179 Uiso 0.410(5) 1 calc R U P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C2 1.7797(19) . ?
Fe1 C1 1.780(2) . ?
Fe1 P1 2.2283(5) . ?
Fe1 S1 2.2611(5) . ?
Fe1 S2 2.2656(5) . ?
Fe1 Fe2 2.5197(4) . ?
Fe2 C3 1.789(2) . ?
Fe2 C4 1.792(2) . ?
Fe2 C5 1.795(2) . ?
Fe2 S2 2.2535(5) . ?
Fe2 S1 2.2631(5) . ?
S1 C6 1.8255(19) . ?
S2 C8 1.829(2) . ?
S3 C21 1.631(2) . ?
S4 C21 1.714(2) . ?
S4 C22 1.801(2) . ?
P1 C15 1.8249(19) . ?
P1 C9 1.8370(18) . ?
P1 C21 1.8606(19) . ?
C1 O1 1.148(2) . ?
C2 O2 1.143(2) . ?
C3 O3 1.151(3) . ?
C4 O4 1.142(2) . ?
C5 O5 1.141(3) . ?
C6 C7 1.511(3) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.510(3) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C14 1.395(3) . ?
C9 C10 1.400(3) . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C16 1.389(3) . ?
C15 C20 1.403(3) . ?
C16 C17 1.395(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.369(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.378(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C23 1.464(18) 2_767 ?
C23 C24 1.549(12) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.539(14) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C23' C24' 1.56(2) . ?
C23' C23' 1.61(2) 2_767 ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' C25' 1.483(19) . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' H25D 0.9800 . ?
C25' H25E 0.9800 . ?
C25' H25F 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
C2 Fe1 C1 92.75(9) . . ?
C2 Fe1 P1 95.33(6) . . ?
C1 Fe1 P1 95.63(6) . . ?
C2 Fe1 S1 86.38(6) . . ?
C1 Fe1 S1 156.09(6) . . ?
P1 Fe1 S1 108.250(19) . . ?
C2 Fe1 S2 154.31(6) . . ?
C1 Fe1 S2 85.80(6) . . ?
P1 Fe1 S2 110.336(19) . . ?
S1 Fe1 S2 84.801(19) . . ?
C2 Fe1 Fe2 99.48(6) . . ?
C1 Fe1 Fe2 100.60(6) . . ?
P1 Fe1 Fe2 157.393(18) . . ?
S1 Fe1 Fe2 56.194(14) . . ?
S2 Fe1 Fe2 55.882(14) . . ?
C3 Fe2 C4 89.77(9) . . ?
C3 Fe2 C5 102.01(10) . . ?
C4 Fe2 C5 101.39(10) . . ?
C3 Fe2 S2 88.48(6) . . ?
C4 Fe2 S2 157.95(7) . . ?
C5 Fe2 S2 100.47(8) . . ?
C3 Fe2 S1 158.08(7) . . ?
C4 Fe2 S1 88.48(7) . . ?
C5 Fe2 S1 99.75(8) . . ?
S2 Fe2 S1 85.036(18) . . ?
C3 Fe2 Fe1 103.18(7) . . ?
C4 Fe2 Fe1 102.87(7) . . ?
C5 Fe2 Fe1 144.82(7) . . ?
S2 Fe2 Fe1 56.342(14) . . ?
S1 Fe2 Fe1 56.116(13) . . ?
C6 S1 Fe1 114.67(6) . . ?
C6 S1 Fe2 110.71(7) . . ?
Fe1 S1 Fe2 67.690(16) . . ?
C8 S2 Fe2 109.72(7) . . ?
C8 S2 Fe1 115.22(7) . . ?
Fe2 S2 Fe1 67.775(15) . . ?
C21 S4 C22 102.65(12) . . ?
C15 P1 C9 103.34(9) . . ?
C15 P1 C21 99.65(9) . . ?
C9 P1 C21 104.44(8) . . ?
C15 P1 Fe1 120.03(7) . . ?
C9 P1 Fe1 117.28(6) . . ?
C21 P1 Fe1 109.73(6) . . ?
O1 C1 Fe1 175.21(18) . . ?
O2 C2 Fe1 177.70(18) . . ?
O3 C3 Fe2 178.6(2) . . ?
O4 C4 Fe2 178.94(19) . . ?
O5 C5 Fe2 177.2(2) . . ?
C7 C6 S1 116.67(14) . . ?
C7 C6 H6A 108.1 . . ?
S1 C6 H6A 108.1 . . ?
C7 C6 H6B 108.1 . . ?
S1 C6 H6B 108.1 . . ?
H6A C6 H6B 107.3 . . ?
C8 C7 C6 114.77(16) . . ?
C8 C7 H7A 108.6 . . ?
C6 C7 H7A 108.6 . . ?
C8 C7 H7B 108.6 . . ?
C6 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C7 C8 S2 115.99(13) . . ?
C7 C8 H8A 108.3 . . ?
S2 C8 H8A 108.3 . . ?
C7 C8 H8B 108.3 . . ?
S2 C8 H8B 108.3 . . ?
H8A C8 H8B 107.4 . . ?
C14 C9 C10 118.82(18) . . ?
C14 C9 P1 122.29(15) . . ?
C10 C9 P1 118.80(14) . . ?
C11 C10 C9 120.2(2) . . ?
C11 C10 H10 119.9 . . ?
C9 C10 H10 119.9 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C13 C12 C11 119.84(19) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C12 C13 C14 120.5(2) . . ?
C12 C13 H13 119.8 . . ?
C14 C13 H13 119.8 . . ?
C13 C14 C9 120.2(2) . . ?
C13 C14 H14 119.9 . . ?
C9 C14 H14 119.9 . . ?
C16 C15 C20 119.15(19) . . ?
C16 C15 P1 120.05(15) . . ?
C20 C15 P1 120.69(17) . . ?
C15 C16 C17 119.8(2) . . ?
C15 C16 H16 120.1 . . ?
C17 C16 H16 120.1 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C16 C17 H17 120.0 . . ?
C19 C18 C17 120.4(2) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.3(2) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
S3 C21 S4 125.46(12) . . ?
S3 C21 P1 118.12(12) . . ?
S4 C21 P1 116.40(11) . . ?
S4 C22 H22A 109.5 . . ?
S4 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S4 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C23 C23 C24 109.7(9) 2_767 . ?
C23 C23 H23A 109.7 2_767 . ?
C24 C23 H23A 109.7 . . ?
C23 C23 H23B 109.7 2_767 . ?
C24 C23 H23B 109.7 . . ?
H23A C23 H23B 108.2 . . ?
C25 C24 C23 103.6(8) . . ?
C25 C24 H24A 111.0 . . ?
C23 C24 H24A 111.0 . . ?
C25 C24 H24B 111.0 . . ?
C23 C24 H24B 111.0 . . ?
H24A C24 H24B 109.0 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24' C23' C23' 110.5(12) . 2_767 ?
C24' C23' H23C 109.5 . . ?
C23' C23' H23C 109.5 2_767 . ?
C24' C23' H23D 109.5 . . ?
C23' C23' H23D 109.5 2_767 . ?
H23C C23' H23D 108.1 . . ?
C25' C24' C23' 108.8(12) . . ?
C25' C24' H24C 109.9 . . ?
C23' C24' H24C 109.9 . . ?
C25' C24' H24D 109.9 . . ?
C23' C24' H24D 109.9 . . ?
H24C C24' H24D 108.3 . . ?
C24' C25' H25D 109.5 . . ?
C24' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
C24' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?

_refine_diff_density_max         0.700
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.061



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

data_ic17606
_database_code_depnum_ccdc_archive 'CCDC 1503134'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H19 Fe2 O4 P S4'
_chemical_formula_weight         606.27

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'
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'

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

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

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

_cell_length_a                   11.7609(3)
_cell_length_b                   13.8406(3)
_cell_length_c                   15.6381(4)
_cell_angle_alpha                90
_cell_angle_beta                 104.0906(12)
_cell_angle_gamma                90
_cell_volume                     2468.95(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8994
_cell_measurement_theta_min      2.48
_cell_measurement_theta_max      27.51

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_F_000             1232
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    1.604
_shelx_estimated_absorpt_T_min   0.690
_shelx_estimated_absorpt_T_max   0.795
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5812
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16697
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.314
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             5663
_reflns_number_gt                4775
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0289P)²+0.5963P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5663
_refine_ls_number_parameters     294
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0259
_refine_ls_wR_factor_ref         0.0603
_refine_ls_wR_factor_gt          0.0572
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.21035(2) 0.65789(2) 0.00768(2) 0.01094(6) Uani 1 1 d . . . . .
Fe2 Fe 0.33930(2) 0.61151(2) 0.15299(2) 0.01397(7) Uani 1 1 d . . . . .
S1 S 0.36623(4) 0.55844(3) 0.02185(3) 0.01360(9) Uani 1 1 d . . . . .
S2 S 0.15712(4) 0.55402(3) 0.10271(3) 0.01539(10) Uani 1 1 d . . . . .
S3 S 0.49571(4) 0.70320(3) 0.15878(3) 0.01740(10) Uani 1 1 d . . . . .
S4 S 0.58213(4) 0.83896(3) 0.04091(3) 0.01992(10) Uani 1 1 d . . . . .
P1 P 0.32618(4) 0.77944(3) -0.00539(3) 0.01145(9) Uani 1 1 d . . . . .
C1 C 0.10295(17) 0.73530(13) 0.03332(12) 0.0180(4) Uani 1 1 d . . . . .
C2 C 0.13629(16) 0.63702(12) -0.10400(13) 0.0174(4) Uani 1 1 d . . . . .
C3 C 0.28585(18) 0.69537(13) 0.22042(13) 0.0212(4) Uani 1 1 d . . . . .
C4 C 0.41120(18) 0.52774(14) 0.23528(13) 0.0228(4) Uani 1 1 d . . . . .
C5 C 0.31876(18) 0.43412(13) -0.00744(14) 0.0233(4) Uani 1 1 d . . . . .
H5A H 0.2612 0.4351 -0.0654 0.028 Uiso 0.680(3) 1 calc R U P A 1
H5B H 0.3875 0.3965 -0.0146 0.028 Uiso 0.680(3) 1 calc R U P A 1
H5C H 0.3304 0.4207 -0.0669 0.028 Uiso 0.320(3) 1 calc R U P A 2
H5D H 0.3714 0.3903 0.0342 0.028 Uiso 0.320(3) 1 calc R U P A 2
C6 C 0.2652(3) 0.38252(18) 0.0564(2) 0.0206(5) Uani 0.680(3) 1 d . . P A 1
H6A H 0.3230 0.3802 0.1142 0.025 Uiso 0.680(3) 1 calc R U P A 1
H6B H 0.2486 0.3151 0.0360 0.025 Uiso 0.680(3) 1 calc R U P A 1
C6' C 0.1988(5) 0.4089(4) -0.0079(4) 0.0206(5) Uani 0.320(3) 1 d . . P A 2
H6'A H 0.1894 0.3390 -0.0210 0.025 Uiso 0.320(3) 1 calc R U P A 2
H6'B H 0.1472 0.4433 -0.0581 0.025 Uiso 0.320(3) 1 calc R U P A 2
C7 C 0.15305(17) 0.42708(13) 0.06944(14) 0.0219(4) Uani 1 1 d . . . . .
H7A H 0.1270 0.3885 0.1145 0.026 Uiso 0.680(3) 1 calc R U P A 1
H7B H 0.0923 0.4202 0.0135 0.026 Uiso 0.680(3) 1 calc R U P A 1
H7C H 0.1990 0.3886 0.1194 0.026 Uiso 0.320(3) 1 calc R U P A 2
H7D H 0.0709 0.4042 0.0569 0.026 Uiso 0.320(3) 1 calc R U P A 2
C8 C 0.36618(15) 0.80239(12) -0.10988(11) 0.0142(3) Uani 1 1 d . . . . .
C9 C 0.40502(17) 0.72476(14) -0.15175(12) 0.0198(4) Uani 1 1 d . . . . .
H9 H 0.4021 0.6612 -0.1294 0.024 Uiso 1 1 calc R U . . .
C10 C 0.44785(18) 0.73941(15) -0.22577(13) 0.0247(4) Uani 1 1 d . . . . .
H10 H 0.4770 0.6863 -0.2525 0.030 Uiso 1 1 calc R U . . .
C11 C 0.44823(18) 0.83091(15) -0.26068(13) 0.0252(4) Uani 1 1 d . . . . .
H11 H 0.4765 0.8407 -0.3120 0.030 Uiso 1 1 calc R U . . .
C12 C 0.4078(2) 0.90788(15) -0.22118(14) 0.0297(5) Uani 1 1 d . . . . .
H12 H 0.4071 0.9707 -0.2458 0.036 Uiso 1 1 calc R U . . .
C13 C 0.36776(19) 0.89443(14) -0.14541(13) 0.0241(4) Uani 1 1 d . . . . .
H13 H 0.3414 0.9482 -0.1178 0.029 Uiso 1 1 calc R U . . .
C14 C 0.27853(15) 0.89717(12) 0.02543(12) 0.0138(4) Uani 1 1 d . . . . .
C15 C 0.17911(16) 0.93842(12) -0.03029(12) 0.0174(4) Uani 1 1 d . . . . .
H15 H 0.1404 0.9058 -0.0828 0.021 Uiso 1 1 calc R U . . .
C16 C 0.13649(17) 1.02660(13) -0.00952(13) 0.0196(4) Uani 1 1 d . . . . .
H16 H 0.0697 1.0547 -0.0482 0.023 Uiso 1 1 calc R U . . .
C17 C 0.19159(17) 1.07355(13) 0.06768(13) 0.0225(4) Uani 1 1 d . . . . .
H17 H 0.1626 1.1340 0.0820 0.027 Uiso 1 1 calc R U . . .
C18 C 0.28880(18) 1.03266(14) 0.12402(14) 0.0255(4) Uani 1 1 d . . . . .
H18 H 0.3259 1.0648 0.1772 0.031 Uiso 1 1 calc R U . . .
C19 C 0.33225(17) 0.94473(13) 0.10302(12) 0.0191(4) Uani 1 1 d . . . . .
H19 H 0.3991 0.9170 0.1419 0.023 Uiso 1 1 calc R U . . .
C20 C 0.47481(15) 0.77128(12) 0.06946(11) 0.0137(3) Uani 1 1 d . . . . .
C21 C 0.70662(17) 0.81799(15) 0.13160(14) 0.0273(5) Uani 1 1 d . . . . .
H21A H 0.7749 0.8523 0.1212 0.041 Uiso 1 1 calc R U . . .
H21B H 0.7234 0.7486 0.1369 0.041 Uiso 1 1 calc R U . . .
H21C H 0.6895 0.8416 0.1862 0.041 Uiso 1 1 calc R U . . .
O1 O 0.02969(13) 0.77981(10) 0.05088(11) 0.0326(4) Uani 1 1 d . . . . .
O2 O 0.08773(14) 0.62552(10) -0.17653(9) 0.0331(4) Uani 1 1 d . . . . .
O3 O 0.25136(15) 0.75044(11) 0.26269(10) 0.0355(4) Uani 1 1 d . . . . .
O4 O 0.45620(16) 0.47447(11) 0.28882(10) 0.0430(4) 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 C1 1.7750(19) . ?
Fe1 C2 1.7753(19) . ?
Fe1 P1 2.2052(5) . ?
Fe1 S1 2.2599(5) . ?
Fe1 S2 2.2628(5) . ?
Fe1 Fe2 2.4896(3) . ?
Fe2 C3 1.782(2) . ?
Fe2 C4 1.785(2) . ?
Fe2 S3 2.2184(5) . ?
Fe2 S2 2.2410(5) . ?
Fe2 S1 2.2720(5) . ?
S1 C5 1.8324(18) . ?
S2 C7 1.8298(18) . ?
S3 C20 1.6529(18) . ?
S4 C20 1.7160(18) . ?
S4 C21 1.797(2) . ?
P1 C14 1.8256(17) . ?
P1 C8 1.8347(18) . ?
P1 C20 1.8553(18) . ?
C1 O1 1.146(2) . ?
C2 O2 1.150(2) . ?
C3 O3 1.146(2) . ?
C4 O4 1.144(2) . ?
C5 C6' 1.451(6) . ?
C5 C6 1.487(3) . ?
C6 C7 1.513(3) . ?
C6' C7 1.460(6) . ?
C8 C13 1.392(3) . ?
C8 C9 1.392(3) . ?
C9 C10 1.385(3) . ?
C10 C11 1.379(3) . ?
C11 C12 1.373(3) . ?
C12 C13 1.390(3) . ?
C14 C19 1.390(2) . ?
C14 C15 1.399(2) . ?
C15 C16 1.388(2) . ?
C16 C17 1.385(3) . ?
C17 C18 1.383(3) . ?
C18 C19 1.390(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 C2 96.59(9) . . ?
C1 Fe1 P1 92.87(6) . . ?
C2 Fe1 P1 101.49(6) . . ?
C1 Fe1 S1 161.88(6) . . ?
C2 Fe1 S1 100.92(6) . . ?
P1 Fe1 S1 88.228(18) . . ?
C1 Fe1 S2 84.79(6) . . ?
C2 Fe1 S2 113.25(6) . . ?
P1 Fe1 S2 145.23(2) . . ?
S1 Fe1 S2 84.039(17) . . ?
C1 Fe1 Fe2 104.97(6) . . ?
C2 Fe1 Fe2 154.15(6) . . ?
P1 Fe1 Fe2 91.635(15) . . ?
S1 Fe1 Fe2 56.910(14) . . ?
S2 Fe1 Fe2 56.024(14) . . ?
C3 Fe2 C4 99.79(9) . . ?
C3 Fe2 S3 90.67(6) . . ?
C4 Fe2 S3 95.72(7) . . ?
C3 Fe2 S2 89.65(7) . . ?
C4 Fe2 S2 105.49(7) . . ?
S3 Fe2 S2 158.42(2) . . ?
C3 Fe2 S1 153.03(6) . . ?
C4 Fe2 S1 107.16(6) . . ?
S3 Fe2 S1 85.718(18) . . ?
S2 Fe2 S1 84.259(18) . . ?
C3 Fe2 Fe1 98.50(6) . . ?
C4 Fe2 Fe1 154.42(6) . . ?
S3 Fe2 Fe1 101.803(16) . . ?
S2 Fe2 Fe1 56.863(14) . . ?
S1 Fe2 Fe1 56.444(13) . . ?
C5 S1 Fe1 110.91(7) . . ?
C5 S1 Fe2 115.36(7) . . ?
Fe1 S1 Fe2 66.646(14) . . ?
C7 S2 Fe2 113.41(7) . . ?
C7 S2 Fe1 114.55(7) . . ?
Fe2 S2 Fe1 67.113(15) . . ?
C20 S3 Fe2 109.90(6) . . ?
C20 S4 C21 102.48(9) . . ?
C14 P1 C8 104.02(8) . . ?
C14 P1 C20 100.98(8) . . ?
C8 P1 C20 99.55(8) . . ?
C14 P1 Fe1 114.85(6) . . ?
C8 P1 Fe1 120.85(6) . . ?
C20 P1 Fe1 113.79(6) . . ?
O1 C1 Fe1 175.40(16) . . ?
O2 C2 Fe1 178.57(16) . . ?
O3 C3 Fe2 178.85(17) . . ?
O4 C4 Fe2 179.0(2) . . ?
C6' C5 S1 117.6(3) . . ?
C6 C5 S1 115.87(16) . . ?
C5 C6 C7 114.9(2) . . ?
C5 C6' C7 120.6(4) . . ?
C6' C7 S2 114.3(2) . . ?
C6 C7 S2 117.79(15) . . ?
C13 C8 C9 118.75(17) . . ?
C13 C8 P1 123.04(14) . . ?
C9 C8 P1 118.03(13) . . ?
C10 C9 C8 120.52(18) . . ?
C11 C10 C9 120.14(19) . . ?
C12 C11 C10 119.95(18) . . ?
C11 C12 C13 120.39(19) . . ?
C12 C13 C8 120.21(18) . . ?
C19 C14 C15 118.94(16) . . ?
C19 C14 P1 123.35(13) . . ?
C15 C14 P1 117.63(13) . . ?
C16 C15 C14 120.53(17) . . ?
C17 C16 C15 119.84(18) . . ?
C18 C17 C16 120.13(17) . . ?
C17 C18 C19 120.15(18) . . ?
C14 C19 C18 120.38(17) . . ?
S3 C20 S4 124.30(11) . . ?
S3 C20 P1 119.43(10) . . ?
S4 C20 P1 116.25(10) . . ?

_refine_diff_density_max         0.327
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.073



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

data_ic17760
_database_code_depnum_ccdc_archive 'CCDC 1503135'
_audit_update_record             
;
2016-09-07 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C14 H16 B P S2'
_chemical_formula_weight         290.17

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'

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

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

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

_cell_length_a                   11.3924(7)
_cell_length_b                   9.7151(6)
_cell_length_c                   13.2754(7)
_cell_angle_alpha                90
_cell_angle_beta                 92.909(3)
_cell_angle_gamma                90
_cell_volume                     1467.40(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2805
_cell_measurement_theta_min      2.76
_cell_measurement_theta_max      27.28

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_F_000             608
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.095
_exptl_absorpt_coefficient_mu    0.450
_shelx_estimated_absorpt_T_min   0.945
_shelx_estimated_absorpt_T_max   0.958
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8163
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.599
_diffrn_reflns_theta_max         27.493
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             3281
_reflns_number_gt                2277
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0542P)²+1.1961P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3281
_refine_ls_number_parameters     176
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0810
_refine_ls_R_factor_gt           0.0461
_refine_ls_wR_factor_ref         0.1217
_refine_ls_wR_factor_gt          0.1066
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S 0.16325(6) 0.18548(7) 0.67085(5) 0.02695(18) Uani 1 1 d . . . . .
S2 S 0.33696(7) 0.17846(8) 0.50843(5) 0.0340(2) Uani 1 1 d . . . . .
P1 P 0.42190(6) 0.18536(7) 0.72470(5) 0.01954(17) Uani 1 1 d . . . . .
B1 B 0.5263(3) 0.0321(4) 0.7090(3) 0.0329(8) Uani 1 1 d . . . . .
H1A H 0.591(3) 0.050(3) 0.773(2) 0.039(9) Uiso 1 1 d . . . . .
H1B H 0.564(3) 0.053(3) 0.639(3) 0.047(9) Uiso 1 1 d . . . . .
H1C H 0.467(3) -0.065(3) 0.713(2) 0.035(8) Uiso 1 1 d . . . . .
C1 C 0.3018(2) 0.1854(3) 0.62666(19) 0.0219(5) Uani 1 1 d . . . . .
C2 C 0.0716(3) 0.1727(3) 0.5578(2) 0.0388(8) Uani 1 1 d . . . . .
H2A H 0.0842 0.2532 0.5151 0.058 Uiso 1 1 calc R U . . .
H2B H -0.0109 0.1690 0.5750 0.058 Uiso 1 1 calc R U . . .
H2C H 0.0915 0.0888 0.5213 0.058 Uiso 1 1 calc R U . . .
C3 C 0.3559(2) 0.1867(3) 0.84574(19) 0.0203(5) Uani 1 1 d . . . . .
C4 C 0.3685(2) 0.0711(3) 0.9082(2) 0.0248(6) Uani 1 1 d . . . . .
H4 H 0.4121 -0.0061 0.8872 0.030 Uiso 1 1 calc R U . . .
C5 C 0.3175(3) 0.0691(3) 1.0005(2) 0.0302(7) Uani 1 1 d . . . . .
H5 H 0.3277 -0.0090 1.0431 0.036 Uiso 1 1 calc R U . . .
C6 C 0.2519(3) 0.1794(3) 1.0314(2) 0.0318(7) Uani 1 1 d . . . . .
H6 H 0.2161 0.1766 1.0944 0.038 Uiso 1 1 calc R U . . .
C7 C 0.2385(3) 0.2948(3) 0.9697(2) 0.0301(7) Uani 1 1 d . . . . .
H7 H 0.1933 0.3708 0.9906 0.036 Uiso 1 1 calc R U . . .
C8 C 0.2908(2) 0.2992(3) 0.8780(2) 0.0244(6) Uani 1 1 d . . . . .
H8 H 0.2826 0.3789 0.8368 0.029 Uiso 1 1 calc R U . . .
C9 C 0.4924(2) 0.3522(3) 0.7151(2) 0.0219(6) Uani 1 1 d . . . . .
C10 C 0.4551(2) 0.4552(2) 0.64668(18) 0.0184(5) Uani 1 1 d . . . . .
H10 H 0.3891 0.4408 0.6013 0.022 Uiso 1 1 calc R U . . .
C11 C 0.5177(3) 0.5804(3) 0.6467(2) 0.0310(7) Uani 1 1 d . . . . .
H11 H 0.4932 0.6515 0.6012 0.037 Uiso 1 1 calc R U . . .
C12 C 0.6138(3) 0.6005(3) 0.7120(2) 0.0379(8) Uani 1 1 d . . . . .
H12 H 0.6553 0.6853 0.7113 0.045 Uiso 1 1 calc R U . . .
C13 C 0.6505(3) 0.4974(3) 0.7792(2) 0.0369(7) Uani 1 1 d . . . . .
H13 H 0.7172 0.5125 0.8237 0.044 Uiso 1 1 calc R U . . .
C14 C 0.5924(2) 0.3752(3) 0.7822(2) 0.0288(6) Uani 1 1 d . . . . .
H14 H 0.6182 0.3056 0.8285 0.035 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
S1 C1 1.712(3) . ?
S1 C2 1.789(3) . ?
S2 C1 1.641(3) . ?
P1 C3 1.808(3) . ?
P1 C9 1.817(3) . ?
P1 C1 1.840(3) . ?
P1 B1 1.923(3) . ?
B1 H1A 1.10(3) . ?
B1 H1B 1.06(3) . ?
B1 H1C 1.16(3) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 C4 1.400(3) . ?
C3 C8 1.400(4) . ?
C4 C5 1.382(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.381(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.392(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.382(4) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.403(4) . ?
C9 C14 1.427(4) . ?
C10 C11 1.410(4) . ?
C10 H10 0.9500 . ?
C11 C12 1.376(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.392(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.361(4) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C2 102.78(14) . . ?
C3 P1 C9 105.13(12) . . ?
C3 P1 C1 107.50(12) . . ?
C9 P1 C1 105.44(12) . . ?
C3 P1 B1 112.90(14) . . ?
C9 P1 B1 113.89(15) . . ?
C1 P1 B1 111.42(14) . . ?
P1 B1 H1A 100.9(16) . . ?
P1 B1 H1B 103.0(18) . . ?
H1A B1 H1B 111(2) . . ?
P1 B1 H1C 104.9(15) . . ?
H1A B1 H1C 118(2) . . ?
H1B B1 H1C 117(2) . . ?
S2 C1 S1 127.01(16) . . ?
S2 C1 P1 117.89(16) . . ?
S1 C1 P1 115.04(14) . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C4 C3 C8 119.0(2) . . ?
C4 C3 P1 119.1(2) . . ?
C8 C3 P1 121.9(2) . . ?
C5 C4 C3 120.1(3) . . ?
C5 C4 H4 119.9 . . ?
C3 C4 H4 119.9 . . ?
C6 C5 C4 120.6(3) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 H5 119.7 . . ?
C5 C6 C7 119.7(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C8 C7 C6 120.2(3) . . ?
C8 C7 H7 119.9 . . ?
C6 C7 H7 119.9 . . ?
C7 C8 C3 120.2(2) . . ?
C7 C8 H8 119.9 . . ?
C3 C8 H8 119.9 . . ?
C10 C9 C14 119.9(2) . . ?
C10 C9 P1 124.13(19) . . ?
C14 C9 P1 116.0(2) . . ?
C9 C10 C11 118.6(2) . . ?
C9 C10 H10 120.7 . . ?
C11 C10 H10 120.7 . . ?
C12 C11 C10 120.6(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 120.3(3) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 H12 119.8 . . ?
C14 C13 C12 121.1(3) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C9 119.5(3) . . ?
C13 C14 H14 120.3 . . ?
C9 C14 H14 120.3 . . ?

_refine_diff_density_max         0.535
_refine_diff_density_min         -0.331
_refine_diff_density_rms         0.069



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

data_ic18143
_database_code_depnum_ccdc_archive 'CCDC 1505630'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H17 Fe2 O5 P S4'
_chemical_formula_weight         620.26

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'
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'

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

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

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

_cell_length_a                   9.4733(3)
_cell_length_b                   25.2126(8)
_cell_length_c                   10.1241(3)
_cell_angle_alpha                90
_cell_angle_beta                 93.1920(10)
_cell_angle_gamma                90
_cell_volume                     2414.35(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9959
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      27.52

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.706
_exptl_crystal_F_000             1256
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.502
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.068
_exptl_absorpt_coefficient_mu    1.646
_shelx_estimated_absorpt_T_min   0.492
_shelx_estimated_absorpt_T_max   0.896
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6006
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            16614
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0269
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.300
_diffrn_reflns_theta_max         27.488
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             5505
_reflns_number_gt                4724
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0183P)²+1.9646P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5505
_refine_ls_number_parameters     299
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0353
_refine_ls_R_factor_gt           0.0260
_refine_ls_wR_factor_ref         0.0565
_refine_ls_wR_factor_gt          0.0539
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.83564(3) 0.21612(2) 0.44558(3) 0.01723(7) Uani 1 1 d . . . . .
Fe2 Fe 0.82447(3) 0.15504(2) 0.63804(2) 0.01156(6) Uani 1 1 d . . . . .
S1 S 0.85019(5) 0.12719(2) 0.42963(4) 0.01514(10) Uani 1 1 d . . . . .
S2 S 1.02213(5) 0.20012(2) 0.58966(5) 0.01629(10) Uani 1 1 d . . . . .
S3 S 0.96206(5) 0.12343(2) 1.04784(5) 0.02674(12) Uani 1 1 d . . . . .
S4 S 0.66346(5) 0.10138(2) 0.95560(5) 0.02128(11) Uani 1 1 d . . . . .
P1 P 0.88484(5) 0.08562(2) 0.76416(4) 0.01106(10) Uani 1 1 d . . . . .
C1 C 0.9155(2) 0.24003(9) 0.2982(2) 0.0292(5) Uani 1 1 d . . . . .
C2 C 0.8056(2) 0.27657(8) 0.5309(2) 0.0277(5) Uani 1 1 d . . . . .
C3 C 0.6549(2) 0.21243(8) 0.38386(19) 0.0214(4) Uani 1 1 d . . . . .
C4 C 0.7943(2) 0.19989(7) 0.76971(19) 0.0183(4) Uani 1 1 d . . . . .
C5 C 0.6425(2) 0.13875(7) 0.61998(17) 0.0153(4) Uani 1 1 d . . . . .
C6 C 1.0386(2) 0.11272(8) 0.42515(19) 0.0206(4) Uani 1 1 d . . . . .
H6A H 1.0588 0.0783 0.4692 0.025 Uiso 1 1 calc R U . . .
H6B H 1.0640 0.1096 0.3319 0.025 Uiso 1 1 calc R U . . .
C7 C 1.1286(2) 0.15557(8) 0.49328(19) 0.0201(4) Uani 1 1 d . . . . .
H7A H 1.1765 0.1763 0.4259 0.024 Uiso 1 1 calc R U . . .
H7B H 1.2024 0.1388 0.5525 0.024 Uiso 1 1 calc R U . . .
C8 C 0.84381(19) 0.10239(7) 0.93746(17) 0.0147(4) Uani 1 1 d . . . . .
C9 C 0.6428(2) 0.14163(9) 1.09912(19) 0.0256(5) Uani 1 1 d . . . . .
H9A H 0.6998 0.1269 1.1741 0.038 Uiso 1 1 calc R U . . .
H9B H 0.5431 0.1421 1.1201 0.038 Uiso 1 1 calc R U . . .
H9C H 0.6742 0.1779 1.0816 0.038 Uiso 1 1 calc R U . . .
C10 C 0.78675(18) 0.02378(7) 0.73631(17) 0.0134(4) Uani 1 1 d . . . . .
C11 C 0.77609(19) -0.01302(7) 0.83848(18) 0.0163(4) Uani 1 1 d . . . . .
H11 H 0.8197 -0.0060 0.9234 0.020 Uiso 1 1 calc R U . . .
C12 C 0.7017(2) -0.05987(8) 0.81582(19) 0.0204(4) Uani 1 1 d . . . . .
H12 H 0.6944 -0.0847 0.8856 0.024 Uiso 1 1 calc R U . . .
C13 C 0.6382(2) -0.07062(7) 0.69215(19) 0.0194(4) Uani 1 1 d . . . . .
H13 H 0.5865 -0.1026 0.6776 0.023 Uiso 1 1 calc R U . . .
C14 C 0.6499(2) -0.03480(7) 0.58980(18) 0.0186(4) Uani 1 1 d . . . . .
H14 H 0.6077 -0.0425 0.5046 0.022 Uiso 1 1 calc R U . . .
C15 C 0.72324(19) 0.01229(7) 0.61133(17) 0.0150(4) Uani 1 1 d . . . . .
H15 H 0.7304 0.0369 0.5409 0.018 Uiso 1 1 calc R U . . .
C16 C 1.06922(18) 0.06484(7) 0.77827(16) 0.0135(4) Uani 1 1 d . . . . .
C17 C 1.11190(19) 0.01232(7) 0.75845(17) 0.0157(4) Uani 1 1 d . . . . .
H17 H 1.0431 -0.0144 0.7392 0.019 Uiso 1 1 calc R U . . .
C18 C 1.2542(2) -0.00062(8) 0.76696(19) 0.0228(4) Uani 1 1 d . . . . .
H18 H 1.2826 -0.0362 0.7525 0.027 Uiso 1 1 calc R U . . .
C19 C 1.3550(2) 0.03771(8) 0.79630(19) 0.0218(4) Uani 1 1 d . . . . .
H19 H 1.4524 0.0285 0.8028 0.026 Uiso 1 1 calc R U . . .
C20 C 1.3136(2) 0.08986(8) 0.81631(18) 0.0196(4) Uani 1 1 d . . . . .
H20 H 1.3832 0.1162 0.8371 0.024 Uiso 1 1 calc R U . . .
C21 C 1.17297(19) 0.10385(8) 0.80638(17) 0.0164(4) Uani 1 1 d . . . . .
H21 H 1.1460 0.1397 0.8185 0.020 Uiso 1 1 calc R U . . .
O1 O 0.9633(2) 0.25526(8) 0.20475(17) 0.0487(5) Uani 1 1 d . . . . .
O2 O 0.78561(19) 0.31411(6) 0.59006(19) 0.0443(4) Uani 1 1 d . . . . .
O3 O 0.53895(16) 0.20853(6) 0.34792(15) 0.0316(4) Uani 1 1 d . . . . .
O4 O 0.77066(16) 0.22906(6) 0.85222(15) 0.0288(3) Uani 1 1 d . . . . .
O5 O 0.52491(14) 0.12905(6) 0.60242(14) 0.0243(3) 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 C2 1.782(2) . ?
Fe1 C3 1.792(2) . ?
Fe1 C1 1.814(2) . ?
Fe1 S1 2.2526(5) . ?
Fe1 S2 2.2638(5) . ?
Fe1 Fe2 2.4905(4) . ?
Fe2 C5 1.7712(19) . ?
Fe2 C4 1.783(2) . ?
Fe2 P1 2.2223(5) . ?
Fe2 S1 2.2498(5) . ?
Fe2 S2 2.2673(5) . ?
S1 C6 1.8244(19) . ?
S2 C7 1.828(2) . ?
S3 C8 1.6266(18) . ?
S4 C8 1.7287(18) . ?
S4 C9 1.792(2) . ?
P1 C16 1.8216(18) . ?
P1 C10 1.8290(18) . ?
P1 C8 1.8665(18) . ?
C1 O1 1.138(3) . ?
C2 O2 1.142(3) . ?
C3 O3 1.142(2) . ?
C4 O4 1.145(2) . ?
C5 O5 1.145(2) . ?
C6 C7 1.518(3) . ?
C10 C11 1.397(2) . ?
C10 C15 1.401(2) . ?
C11 C12 1.388(3) . ?
C12 C13 1.385(3) . ?
C13 C14 1.384(3) . ?
C14 C15 1.387(3) . ?
C16 C17 1.402(3) . ?
C16 C21 1.408(3) . ?
C17 C18 1.385(3) . ?
C18 C19 1.379(3) . ?
C19 C20 1.390(3) . ?
C20 C21 1.376(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C3 92.18(9) . . ?
C2 Fe1 C1 101.50(10) . . ?
C3 Fe1 C1 99.47(9) . . ?
C2 Fe1 S1 153.89(7) . . ?
C3 Fe1 S1 89.11(6) . . ?
C1 Fe1 S1 104.00(7) . . ?
C2 Fe1 S2 88.86(7) . . ?
C3 Fe1 S2 155.73(6) . . ?
C1 Fe1 S2 104.08(7) . . ?
S1 Fe1 S2 79.641(18) . . ?
C2 Fe1 Fe2 97.76(7) . . ?
C3 Fe1 Fe2 99.17(6) . . ?
C1 Fe1 Fe2 152.54(7) . . ?
S1 Fe1 Fe2 56.365(14) . . ?
S2 Fe1 Fe2 56.725(14) . . ?
C5 Fe2 C4 91.64(8) . . ?
C5 Fe2 P1 95.43(6) . . ?
C4 Fe2 P1 96.70(6) . . ?
C5 Fe2 S1 89.22(6) . . ?
C4 Fe2 S1 158.31(6) . . ?
P1 Fe2 S1 104.790(19) . . ?
C5 Fe2 S2 154.76(6) . . ?
C4 Fe2 S2 90.70(6) . . ?
P1 Fe2 S2 109.251(19) . . ?
S1 Fe2 S2 79.625(18) . . ?
C5 Fe2 Fe1 98.40(6) . . ?
C4 Fe2 Fe1 102.02(6) . . ?
P1 Fe2 Fe1 156.303(18) . . ?
S1 Fe2 Fe1 56.471(14) . . ?
S2 Fe2 Fe1 56.590(14) . . ?
C6 S1 Fe2 104.05(6) . . ?
C6 S1 Fe1 105.35(7) . . ?
Fe2 S1 Fe1 67.164(16) . . ?
C7 S2 Fe1 101.52(6) . . ?
C7 S2 Fe2 107.12(6) . . ?
Fe1 S2 Fe2 66.685(16) . . ?
C8 S4 C9 103.36(9) . . ?
C16 P1 C10 104.10(8) . . ?
C16 P1 C8 103.91(8) . . ?
C10 P1 C8 101.97(8) . . ?
C16 P1 Fe2 119.11(6) . . ?
C10 P1 Fe2 118.07(6) . . ?
C8 P1 Fe2 107.54(6) . . ?
O1 C1 Fe1 178.8(2) . . ?
O2 C2 Fe1 177.2(2) . . ?
O3 C3 Fe1 177.36(18) . . ?
O4 C4 Fe2 177.73(17) . . ?
O5 C5 Fe2 176.84(16) . . ?
C7 C6 S1 111.84(13) . . ?
C6 C7 S2 111.52(13) . . ?
S3 C8 S4 125.36(11) . . ?
S3 C8 P1 123.24(11) . . ?
S4 C8 P1 110.81(9) . . ?
C11 C10 C15 119.10(16) . . ?
C11 C10 P1 120.59(13) . . ?
C15 C10 P1 120.30(13) . . ?
C12 C11 C10 119.98(17) . . ?
C13 C12 C11 120.45(17) . . ?
C14 C13 C12 120.02(17) . . ?
C13 C14 C15 120.10(17) . . ?
C14 C15 C10 120.34(17) . . ?
C17 C16 C21 119.00(16) . . ?
C17 C16 P1 122.91(14) . . ?
C21 C16 P1 118.06(14) . . ?
C18 C17 C16 120.07(17) . . ?
C19 C18 C17 120.53(18) . . ?
C18 C19 C20 119.79(18) . . ?
C21 C20 C19 120.75(18) . . ?
C20 C21 C16 119.85(18) . . ?

_refine_diff_density_max         0.427
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.065



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

data_ic18144
_database_code_depnum_ccdc_archive 'CCDC 1505631'
_audit_update_record             
;
2016-09-21 deposited with the CCDC.
2016-11-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H17 Fe2 O4 P S4'
_chemical_formula_weight         592.24

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'
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'

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

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

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

_cell_length_a                   9.6554(4)
_cell_length_b                   16.4735(8)
_cell_length_c                   14.8482(8)
_cell_angle_alpha                90
_cell_angle_beta                 103.6630(14)
_cell_angle_gamma                90
_cell_volume                     2294.90(19)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9968
_cell_measurement_theta_min      2.47
_cell_measurement_theta_max      27.49

_exptl_crystal_description       block
_exptl_crystal_colour            dark-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_F_000             1200
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.343
_exptl_crystal_size_mid          0.319
_exptl_crystal_size_min          0.179
_exptl_absorpt_coefficient_mu    1.724
_shelx_estimated_absorpt_T_min   0.589
_shelx_estimated_absorpt_T_max   0.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6266
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            15756
_diffrn_reflns_av_unetI/netI     0.0266
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.293
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5273
_reflns_number_gt                4493
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+1.2328P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5273
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0244
_refine_ls_wR_factor_ref         0.0551
_refine_ls_wR_factor_gt          0.0516
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.51063(2) 0.35038(2) 0.80730(2) 0.01475(6) Uani 1 1 d . . . . .
Fe2 Fe 0.55385(2) 0.20210(2) 0.83331(2) 0.01321(6) Uani 1 1 d . . . . .
S1 S 0.36867(4) 0.26802(3) 0.86359(3) 0.01854(10) Uani 1 1 d . . . . .
S2 S 0.67069(4) 0.29844(3) 0.92925(3) 0.01524(9) Uani 1 1 d . . . . .
S3 S 0.69157(5) 0.38037(3) 0.74524(3) 0.01736(10) Uani 1 1 d . . . . .
S4 S 0.96393(5) 0.30972(3) 0.72201(3) 0.02051(10) Uani 1 1 d . . . . .
P1 P 0.73732(4) 0.19785(3) 0.76914(3) 0.01208(9) Uani 1 1 d . . . . .
C1 C 0.47111(19) 0.44581(11) 0.85302(13) 0.0209(4) Uani 1 1 d . . . . .
C2 C 0.38516(19) 0.35558(11) 0.69875(13) 0.0212(4) Uani 1 1 d . . . . .
C3 C 0.57550(19) 0.11682(11) 0.90853(12) 0.0188(4) Uani 1 1 d . . . . .
C4 C 0.44058(19) 0.15494(12) 0.73547(13) 0.0223(4) Uani 1 1 d . . . . .
C5 C 0.4203(2) 0.28571(13) 0.98847(13) 0.0262(4) Uani 1 1 d . . . . .
H5A H 0.3696 0.3342 1.0035 0.031 Uiso 1 1 calc R U . . .
H5B H 0.3904 0.2387 1.0208 0.031 Uiso 1 1 calc R U . . .
C6 C 0.5794(2) 0.29825(12) 1.02381(12) 0.0230(4) Uani 1 1 d . . . . .
H6A H 0.6189 0.2544 1.0680 0.028 Uiso 1 1 calc R U . . .
H6B H 0.5967 0.3506 1.0574 0.028 Uiso 1 1 calc R U . . .
C7 C 0.79906(18) 0.30178(10) 0.74572(11) 0.0139(3) Uani 1 1 d . . . . .
C8 C 0.9740(2) 0.41482(12) 0.69123(16) 0.0345(5) Uani 1 1 d . . . . .
H8A H 0.8983 0.4269 0.6361 0.052 Uiso 1 1 calc R U . . .
H8B H 1.0670 0.4257 0.6780 0.052 Uiso 1 1 calc R U . . .
H8C H 0.9621 0.4491 0.7428 0.052 Uiso 1 1 calc R U . . .
C9 C 0.90313(17) 0.14753(10) 0.82901(11) 0.0148(3) Uani 1 1 d . . . . .
C10 C 0.92505(19) 0.13279(10) 0.92404(12) 0.0177(4) Uani 1 1 d . . . . .
H10 H 0.8546 0.1484 0.9558 0.021 Uiso 1 1 calc R U . . .
C11 C 1.0496(2) 0.09547(11) 0.97218(13) 0.0240(4) Uani 1 1 d . . . . .
H11 H 1.0640 0.0855 1.0367 0.029 Uiso 1 1 calc R U . . .
C12 C 1.1526(2) 0.07286(11) 0.92635(14) 0.0259(4) Uani 1 1 d . . . . .
H12 H 1.2379 0.0475 0.9595 0.031 Uiso 1 1 calc R U . . .
C13 C 1.13187(19) 0.08702(11) 0.83236(14) 0.0236(4) Uani 1 1 d . . . . .
H13 H 1.2028 0.0712 0.8011 0.028 Uiso 1 1 calc R U . . .
C14 C 1.00791(18) 0.12425(11) 0.78335(12) 0.0185(4) Uani 1 1 d . . . . .
H14 H 0.9943 0.1339 0.7188 0.022 Uiso 1 1 calc R U . . .
C15 C 0.69700(17) 0.15551(10) 0.65182(11) 0.0141(3) Uani 1 1 d . . . . .
C16 C 0.72585(19) 0.07433(11) 0.63703(12) 0.0197(4) Uani 1 1 d . . . . .
H16 H 0.7759 0.0421 0.6874 0.024 Uiso 1 1 calc R U . . .
C17 C 0.6823(2) 0.04017(12) 0.54967(13) 0.0260(4) Uani 1 1 d . . . . .
H17 H 0.7031 -0.0151 0.5402 0.031 Uiso 1 1 calc R U . . .
C18 C 0.6084(2) 0.08657(12) 0.47606(13) 0.0255(4) Uani 1 1 d . . . . .
H18 H 0.5796 0.0633 0.4160 0.031 Uiso 1 1 calc R U . . .
C19 C 0.57682(19) 0.16669(12) 0.49012(12) 0.0234(4) Uani 1 1 d . . . . .
H19 H 0.5252 0.1983 0.4397 0.028 Uiso 1 1 calc R U . . .
C20 C 0.62022(18) 0.20127(11) 0.57756(12) 0.0185(4) Uani 1 1 d . . . . .
H20 H 0.5976 0.2563 0.5869 0.022 Uiso 1 1 calc R U . . .
O1 O 0.43750(16) 0.50348(8) 0.88510(10) 0.0348(3) Uani 1 1 d . . . . .
O2 O 0.30324(16) 0.35893(10) 0.62895(10) 0.0372(4) Uani 1 1 d . . . . .
O3 O 0.58217(15) 0.06302(8) 0.95860(10) 0.0320(3) Uani 1 1 d . . . . .
O4 O 0.36620(15) 0.12247(10) 0.67413(10) 0.0378(4) 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 C2 1.7749(19) . ?
Fe1 C1 1.7890(19) . ?
Fe1 S3 2.2149(5) . ?
Fe1 S1 2.2270(5) . ?
Fe1 S2 2.2532(5) . ?
Fe1 Fe2 2.4928(4) . ?
Fe2 C3 1.7760(18) . ?
Fe2 C4 1.7775(19) . ?
Fe2 P1 2.2019(5) . ?
Fe2 S1 2.2268(5) . ?
Fe2 S2 2.2498(5) . ?
S1 C5 1.8261(19) . ?
S2 C6 1.8259(18) . ?
S3 C7 1.6583(17) . ?
S4 C7 1.7146(17) . ?
S4 C8 1.799(2) . ?
P1 C15 1.8308(17) . ?
P1 C9 1.8353(17) . ?
P1 C7 1.8723(17) . ?
C1 O1 1.144(2) . ?
C2 O2 1.147(2) . ?
C3 O3 1.149(2) . ?
C4 O4 1.150(2) . ?
C5 C6 1.515(3) . ?
C9 C10 1.398(2) . ?
C9 C14 1.398(2) . ?
C10 C11 1.389(2) . ?
C11 C12 1.383(3) . ?
C12 C13 1.382(3) . ?
C13 C14 1.388(2) . ?
C15 C16 1.394(2) . ?
C15 C20 1.396(2) . ?
C16 C17 1.385(2) . ?
C17 C18 1.385(3) . ?
C18 C19 1.382(3) . ?
C19 C20 1.389(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 Fe1 C1 98.12(8) . . ?
C2 Fe1 S3 92.74(6) . . ?
C1 Fe1 S3 102.81(6) . . ?
C2 Fe1 S1 91.24(6) . . ?
C1 Fe1 S1 100.81(6) . . ?
S3 Fe1 S1 155.23(2) . . ?
C2 Fe1 S2 159.97(6) . . ?
C1 Fe1 S2 101.30(6) . . ?
S3 Fe1 S2 87.730(18) . . ?
S1 Fe1 S2 80.397(18) . . ?
C2 Fe1 Fe2 103.97(6) . . ?
C1 Fe1 Fe2 147.69(6) . . ?
S3 Fe1 Fe2 99.408(15) . . ?
S1 Fe1 Fe2 55.960(14) . . ?
S2 Fe1 Fe2 56.322(13) . . ?
C3 Fe2 C4 97.28(8) . . ?
C3 Fe2 P1 105.06(6) . . ?
C4 Fe2 P1 92.01(6) . . ?
C3 Fe2 S1 103.86(6) . . ?
C4 Fe2 S1 90.56(6) . . ?
P1 Fe2 S1 150.38(2) . . ?
C3 Fe2 S2 101.12(6) . . ?
C4 Fe2 S2 160.99(6) . . ?
P1 Fe2 S2 87.825(18) . . ?
S1 Fe2 S2 80.477(18) . . ?
C3 Fe2 Fe1 149.66(6) . . ?
C4 Fe2 Fe1 104.68(6) . . ?
P1 Fe2 Fe1 94.956(15) . . ?
S1 Fe2 Fe1 55.970(14) . . ?
S2 Fe2 Fe1 56.452(13) . . ?
C5 S1 Fe2 104.06(6) . . ?
C5 S1 Fe1 103.83(7) . . ?
Fe2 S1 Fe1 68.070(15) . . ?
C6 S2 Fe2 102.98(7) . . ?
C6 S2 Fe1 104.74(6) . . ?
Fe2 S2 Fe1 67.227(15) . . ?
C7 S3 Fe1 112.23(6) . . ?
C7 S4 C8 103.53(9) . . ?
C15 P1 C9 104.70(8) . . ?
C15 P1 C7 100.21(7) . . ?
C9 P1 C7 102.91(8) . . ?
C15 P1 Fe2 114.32(5) . . ?
C9 P1 Fe2 120.24(6) . . ?
C7 P1 Fe2 112.04(6) . . ?
O1 C1 Fe1 174.31(17) . . ?
O2 C2 Fe1 179.48(17) . . ?
O3 C3 Fe2 175.93(17) . . ?
O4 C4 Fe2 177.68(17) . . ?
C6 C5 S1 112.64(13) . . ?
C5 C6 S2 111.59(13) . . ?
S3 C7 S4 123.37(10) . . ?
S3 C7 P1 119.23(10) . . ?
S4 C7 P1 117.37(9) . . ?
C10 C9 C14 119.19(15) . . ?
C10 C9 P1 118.30(13) . . ?
C14 C9 P1 122.51(13) . . ?
C11 C10 C9 120.18(17) . . ?
C12 C11 C10 120.14(17) . . ?
C13 C12 C11 120.13(17) . . ?
C12 C13 C14 120.36(17) . . ?
C13 C14 C9 120.00(17) . . ?
C16 C15 C20 118.84(15) . . ?
C16 C15 P1 120.66(13) . . ?
C20 C15 P1 119.99(13) . . ?
C17 C16 C15 120.64(17) . . ?
C16 C17 C18 120.04(18) . . ?
C19 C18 C17 119.92(17) . . ?
C18 C19 C20 120.29(17) . . ?
C19 C20 C15 120.25(17) . . ?

_refine_diff_density_max         0.426
_refine_diff_density_min         -0.359
_refine_diff_density_rms         0.067



