# Electronic Supplementary Material (ESI) for Chemical Science.
# 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 
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data_cn
_database_code_depnum_ccdc_archive 'CCDC 1447441'
_audit_update_record             
;
2016-01-14 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_date             2014-05-27
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2013-4
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C16 H11 Fe3 N O7 S2'
_chemical_formula_sum            'C16 H11 Fe3 N O7 S2'
_chemical_formula_weight         560.93
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.7263(14)
_cell_length_b                   11.203(2)
_cell_length_c                   11.900(2)
_cell_angle_alpha                94.504(10)
_cell_angle_beta                 108.019(10)
_cell_angle_gamma                93.687(10)
_cell_volume                     972.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6152
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.538
_cell_measurement_theta_min      2.705
_shelx_estimated_absorpt_T_max   0.827
_shelx_estimated_absorpt_T_min   0.757
_exptl_absorpt_coefficient_mu    2.463
_exptl_absorpt_correction_T_max  0.745
_exptl_absorpt_correction_T_min  0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.1049 before and 0.0797 after correction.
 The Ratio of minimum to maximum transmission is 0.78.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 38923 reflections, Rint = 0.0693
 (18429 with I > 3sig(I), Rint = 0.0587)
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.916
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             560
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4458
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.575
_diffrn_reflns_theta_min         1.809
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4016
_reflns_number_total             4458
_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         0.516
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         4458
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0317
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0425P)²+0.1252P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0788
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
2. Restrained distances
 C3-C2A \\sim C3-C2 \\sim C2-C1 \\sim C2A-C1
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C2) = Uanis(C2A)
4. Others
 Sof(H1BC)=Sof(H1BD)=Sof(H3BC)=Sof(H3BD)=Sof(C2A)=Sof(H2AA)=Sof(H2AB)=1-FVAR(1)
 Sof(H1AA)=Sof(H1AB)=Sof(C2)=Sof(H2A)=Sof(H2B)=Sof(H3AA)=Sof(H3AB)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1AA,H1AB), C1(H1BC,H1BD), C2(H2A,H2B), C3(H3AA,H3AB), C3(H3BC,H3BD),
 C2A(H2AA,H2AB)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.82042(5) 0.78877(4) 0.27258(4) 0.01357(10) Uani 1 1 d . . . . .
Fe2 Fe 0.54375(5) 0.90271(4) 0.25526(4) 0.01372(10) Uani 1 1 d . . . . .
Fe3 Fe 0.88720(5) 0.62160(4) 0.65933(4) 0.01416(10) Uani 1 1 d . . . . .
S1 S 0.71314(10) 0.91056(7) 0.13116(6) 0.01616(15) Uani 1 1 d . . . . .
S2 S 0.53085(9) 0.70095(6) 0.21725(6) 0.01559(15) Uani 1 1 d . . . . .
O1 O 1.1159(3) 0.9714(2) 0.4051(2) 0.0282(5) Uani 1 1 d . . . . .
O2 O 1.0318(3) 0.6433(2) 0.1586(2) 0.0294(5) Uani 1 1 d . . . . .
O3 O 0.7047(3) 1.1510(2) 0.3347(2) 0.0276(5) Uani 1 1 d . . . . .
O4 O 0.1676(3) 0.9372(2) 0.1125(2) 0.0343(6) Uani 1 1 d . . . . .
O5 O 0.5002(3) 0.8597(2) 0.48554(19) 0.0227(5) Uani 1 1 d . . . . .
O6 O 0.7223(3) 0.3817(2) 0.5487(2) 0.0299(5) Uani 1 1 d . . . . .
O7 O 1.2653(3) 0.5633(2) 0.7041(2) 0.0248(5) Uani 1 1 d . . . . .
N1 N 0.8694(3) 0.6829(2) 0.5094(2) 0.0172(5) Uani 1 1 d . . . . .
C1 C 0.5953(5) 0.8278(3) -0.0139(3) 0.0235(7) Uani 1 1 d D . . . .
H1AA H 0.4809 0.8651 -0.0498 0.028 Uiso 0.864(6) 1 calc R U P A 1
H1AB H 0.6730 0.8387 -0.0654 0.028 Uiso 0.864(6) 1 calc R U P A 1
H1BC H 0.5687 0.8867 -0.0735 0.028 Uiso 0.136(6) 1 calc R U P A 2
H1BD H 0.6811 0.7744 -0.0339 0.028 Uiso 0.136(6) 1 calc R U P A 2
C2 C 0.5476(5) 0.6953(3) -0.0160(3) 0.0240(8) Uani 0.864(6) 1 d D . P A 1
H2A H 0.4847 0.6622 -0.0995 0.029 Uiso 0.864(6) 1 calc R U P A 1
H2B H 0.6627 0.6565 0.0118 0.029 Uiso 0.864(6) 1 calc R U P A 1
C3 C 0.4298(5) 0.6610(3) 0.0569(3) 0.0260(7) Uani 1 1 d D . . . .
H3AA H 0.3976 0.5730 0.0420 0.031 Uiso 0.864(6) 1 calc R U P A 1
H3AB H 0.3147 0.7000 0.0293 0.031 Uiso 0.864(6) 1 calc R U P A 1
H3BC H 0.4970 0.5957 0.0344 0.031 Uiso 0.136(6) 1 calc R U P A 2
H3BD H 0.3028 0.6262 0.0426 0.031 Uiso 0.136(6) 1 calc R U P A 2
C4 C 0.9996(4) 0.9009(3) 0.3518(3) 0.0185(6) Uani 1 1 d . . . . .
C5 C 0.9495(4) 0.6973(3) 0.2067(3) 0.0187(6) Uani 1 1 d . . . . .
C6 C 0.6401(4) 1.0550(3) 0.3062(3) 0.0195(6) Uani 1 1 d . . . . .
C7 C 0.3138(4) 0.9256(3) 0.1678(3) 0.0202(6) Uani 1 1 d . . . . .
C8 C 0.5149(4) 0.8768(3) 0.3954(3) 0.0167(6) Uani 1 1 d . . . . .
C9 C 0.8525(4) 0.7200(3) 0.4194(3) 0.0158(6) Uani 1 1 d . . . . .
C10 C 0.9591(4) 0.7593(3) 0.8022(3) 0.0211(6) Uani 1 1 d . . . . .
H10 H 1.0713 0.8089 0.8302 0.025 Uiso 1 1 calc R U . . .
C11 C 0.9226(4) 0.6453(3) 0.8404(3) 0.0231(7) Uani 1 1 d . . . . .
H11 H 1.0065 0.6055 0.8983 0.028 Uiso 1 1 calc R U . . .
C12 C 0.7393(4) 0.6021(3) 0.7769(3) 0.0215(6) Uani 1 1 d . . . . .
H12 H 0.6781 0.5287 0.7852 0.026 Uiso 1 1 calc R U . . .
C13 C 0.6631(4) 0.6884(3) 0.6985(3) 0.0200(6) Uani 1 1 d . . . . .
H13 H 0.5424 0.6823 0.6443 0.024 Uiso 1 1 calc R U . . .
C14 C 0.7990(4) 0.7846(3) 0.7156(3) 0.0218(6) Uani 1 1 d . . . . .
H14 H 0.7846 0.8550 0.6752 0.026 Uiso 1 1 calc R U . . .
C15 C 0.7872(4) 0.4749(3) 0.5893(3) 0.0203(6) Uani 1 1 d . . . . .
C16 C 1.1183(4) 0.5858(3) 0.6836(3) 0.0177(6) Uani 1 1 d . . . . .
C2A C 0.4217(12) 0.7532(14) -0.0281(14) 0.0240(8) Uani 0.136(6) 1 d D . P A 2
H2AA H 0.3779 0.7116 -0.1097 0.029 Uiso 0.136(6) 1 calc R U P A 2
H2AB H 0.3292 0.8079 -0.0209 0.029 Uiso 0.136(6) 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 Fe2 2.5221(7) . ?
Fe1 S1 2.2414(9) . ?
Fe1 S2 2.2607(9) . ?
Fe1 C4 1.779(3) . ?
Fe1 C5 1.775(3) . ?
Fe1 C9 1.918(3) . ?
Fe2 S1 2.2590(8) . ?
Fe2 S2 2.2597(9) . ?
Fe2 C6 1.797(3) . ?
Fe2 C7 1.806(3) . ?
Fe2 C8 1.792(3) . ?
Fe3 N1 1.930(3) . ?
Fe3 C10 2.114(3) . ?
Fe3 C11 2.080(3) . ?
Fe3 C12 2.078(3) . ?
Fe3 C13 2.095(3) . ?
Fe3 C14 2.121(3) . ?
Fe3 C15 1.793(3) . ?
Fe3 C16 1.795(3) . ?
S1 C1 1.826(3) . ?
S2 C3 1.830(3) . ?
O1 C4 1.145(4) . ?
O2 C5 1.148(4) . ?
O3 C6 1.135(4) . ?
O4 C7 1.140(4) . ?
O5 C8 1.143(3) . ?
O6 C15 1.131(4) . ?
O7 C16 1.135(4) . ?
N1 C9 1.152(4) . ?
C1 H1AA 0.9900 . ?
C1 H1AB 0.9900 . ?
C1 H1BC 0.9900 . ?
C1 H1BD 0.9900 . ?
C1 C2 1.502(4) . ?
C1 C2A 1.490(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.492(4) . ?
C3 H3AA 0.9900 . ?
C3 H3AB 0.9900 . ?
C3 H3BC 0.9900 . ?
C3 H3BD 0.9900 . ?
C3 C2A 1.492(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.429(4) . ?
C10 C14 1.405(4) . ?
C11 H11 0.9500 . ?
C11 C12 1.415(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.424(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.412(4) . ?
C14 H14 0.9500 . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Fe1 Fe2 56.25(2) . . ?
S1 Fe1 S2 85.80(3) . . ?
S2 Fe1 Fe2 56.07(3) . . ?
C4 Fe1 Fe2 100.96(10) . . ?
C4 Fe1 S1 90.68(10) . . ?
C4 Fe1 S2 153.92(10) . . ?
C4 Fe1 C9 87.73(13) . . ?
C5 Fe1 Fe2 150.48(10) . . ?
C5 Fe1 S1 101.34(10) . . ?
C5 Fe1 S2 108.06(10) . . ?
C5 Fe1 C4 97.97(14) . . ?
C5 Fe1 C9 101.04(13) . . ?
C9 Fe1 Fe2 102.14(8) . . ?
C9 Fe1 S1 157.57(9) . . ?
C9 Fe1 S2 85.87(8) . . ?
S1 Fe2 Fe1 55.58(2) . . ?
S1 Fe2 S2 85.41(3) . . ?
S2 Fe2 Fe1 56.11(2) . . ?
C6 Fe2 Fe1 103.42(10) . . ?
C6 Fe2 S1 84.80(9) . . ?
C6 Fe2 S2 159.20(10) . . ?
C6 Fe2 C7 101.25(14) . . ?
C7 Fe2 Fe1 147.17(10) . . ?
C7 Fe2 S1 106.09(10) . . ?
C7 Fe2 S2 99.08(10) . . ?
C8 Fe2 Fe1 98.35(9) . . ?
C8 Fe2 S1 152.04(10) . . ?
C8 Fe2 S2 87.22(9) . . ?
C8 Fe2 C6 92.91(13) . . ?
C8 Fe2 C7 101.70(13) . . ?
N1 Fe3 C10 112.42(11) . . ?
N1 Fe3 C11 152.05(12) . . ?
N1 Fe3 C12 141.02(12) . . ?
N1 Fe3 C13 102.16(11) . . ?
N1 Fe3 C14 88.99(11) . . ?
C10 Fe3 C14 38.75(12) . . ?
C11 Fe3 C10 39.84(12) . . ?
C11 Fe3 C13 66.68(12) . . ?
C11 Fe3 C14 65.98(13) . . ?
C12 Fe3 C10 66.54(12) . . ?
C12 Fe3 C11 39.79(12) . . ?
C12 Fe3 C13 39.91(12) . . ?
C12 Fe3 C14 66.11(12) . . ?
C13 Fe3 C10 65.96(12) . . ?
C13 Fe3 C14 39.14(12) . . ?
C15 Fe3 N1 92.71(12) . . ?
C15 Fe3 C10 152.90(13) . . ?
C15 Fe3 C11 114.04(13) . . ?
C15 Fe3 C12 87.69(13) . . ?
C15 Fe3 C13 99.99(13) . . ?
C15 Fe3 C14 137.94(13) . . ?
C15 Fe3 C16 94.49(14) . . ?
C16 Fe3 N1 93.20(12) . . ?
C16 Fe3 C10 94.07(13) . . ?
C16 Fe3 C11 92.65(13) . . ?
C16 Fe3 C12 125.66(13) . . ?
C16 Fe3 C13 158.27(13) . . ?
C16 Fe3 C14 127.40(13) . . ?
Fe1 S1 Fe2 68.17(3) . . ?
C1 S1 Fe1 112.58(10) . . ?
C1 S1 Fe2 112.02(11) . . ?
Fe2 S2 Fe1 67.83(3) . . ?
C3 S2 Fe1 113.95(11) . . ?
C3 S2 Fe2 108.50(11) . . ?
C9 N1 Fe3 177.7(2) . . ?
S1 C1 H1AA 108.1 . . ?
S1 C1 H1AB 108.1 . . ?
S1 C1 H1BC 107.9 . . ?
S1 C1 H1BD 107.9 . . ?
H1AA C1 H1AB 107.3 . . ?
H1BC C1 H1BD 107.2 . . ?
C2 C1 S1 116.9(2) . . ?
C2 C1 H1AA 108.1 . . ?
C2 C1 H1AB 108.1 . . ?
C2A C1 S1 117.8(8) . . ?
C2A C1 H1BC 107.9 . . ?
C2A C1 H1BD 107.9 . . ?
C1 C2 H2A 108.3 . . ?
C1 C2 H2B 108.3 . . ?
H2A C2 H2B 107.4 . . ?
C3 C2 C1 115.9(3) . . ?
C3 C2 H2A 108.3 . . ?
C3 C2 H2B 108.3 . . ?
S2 C3 H3AA 108.4 . . ?
S2 C3 H3AB 108.4 . . ?
S2 C3 H3BC 107.1 . . ?
S2 C3 H3BD 107.1 . . ?
C2 C3 S2 115.4(2) . . ?
C2 C3 H3AA 108.4 . . ?
C2 C3 H3AB 108.4 . . ?
H3AA C3 H3AB 107.5 . . ?
H3BC C3 H3BD 106.8 . . ?
C2A C3 S2 121.0(7) . . ?
C2A C3 H3BC 107.1 . . ?
C2A C3 H3BD 107.1 . . ?
O1 C4 Fe1 178.3(3) . . ?
O2 C5 Fe1 175.5(3) . . ?
O3 C6 Fe2 177.0(3) . . ?
O4 C7 Fe2 178.4(3) . . ?
O5 C8 Fe2 178.6(3) . . ?
N1 C9 Fe1 177.1(3) . . ?
Fe3 C10 H10 125.7 . . ?
C11 C10 Fe3 68.78(17) . . ?
C11 C10 H10 126.2 . . ?
C14 C10 Fe3 70.89(17) . . ?
C14 C10 H10 126.2 . . ?
C14 C10 C11 107.6(3) . . ?
Fe3 C11 H11 124.2 . . ?
C10 C11 Fe3 71.38(17) . . ?
C10 C11 H11 126.0 . . ?
C12 C11 Fe3 70.03(17) . . ?
C12 C11 C10 107.9(3) . . ?
C12 C11 H11 126.0 . . ?
Fe3 C12 H12 124.7 . . ?
C11 C12 Fe3 70.19(17) . . ?
C11 C12 H12 126.1 . . ?
C11 C12 C13 107.8(3) . . ?
C13 C12 Fe3 70.69(17) . . ?
C13 C12 H12 126.1 . . ?
Fe3 C13 H13 124.6 . . ?
C12 C13 Fe3 69.40(17) . . ?
C12 C13 H13 126.1 . . ?
C14 C13 Fe3 71.44(18) . . ?
C14 C13 C12 107.7(3) . . ?
C14 C13 H13 126.1 . . ?
Fe3 C14 H14 126.2 . . ?
C10 C14 Fe3 70.36(18) . . ?
C10 C14 C13 108.8(3) . . ?
C10 C14 H14 125.6 . . ?
C13 C14 Fe3 69.42(18) . . ?
C13 C14 H14 125.6 . . ?
O6 C15 Fe3 177.5(3) . . ?
O7 C16 Fe3 177.0(3) . . ?
C1 C2A C3 116.7(5) . . ?
C1 C2A H2AA 108.1 . . ?
C1 C2A H2AB 108.1 . . ?
C3 C2A H2AA 108.1 . . ?
C3 C2A H2AB 108.1 . . ?
H2AA C2A H2AB 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 S1 C1 C2 13.4(3) . . . . ?
Fe1 S1 C1 C2A 66.1(6) . . . . ?
Fe1 S2 C3 C2 -2.1(3) . . . . ?
Fe1 S2 C3 C2A -55.2(7) . . . . ?
Fe2 S1 C1 C2 -61.2(3) . . . . ?
Fe2 S1 C1 C2A -8.4(6) . . . . ?
Fe2 S2 C3 C2 71.2(3) . . . . ?
Fe2 S2 C3 C2A 18.1(7) . . . . ?
Fe3 C10 C11 C12 -60.8(2) . . . . ?
Fe3 C10 C14 C13 58.9(2) . . . . ?
Fe3 C11 C12 C13 -61.0(2) . . . . ?
Fe3 C12 C13 C14 -61.5(2) . . . . ?
Fe3 C13 C14 C10 -59.5(2) . . . . ?
S1 C1 C2 C3 58.0(4) . . . . ?
S1 C1 C2A C3 -55.4(17) . . . . ?
S2 C3 C2A C1 50.5(18) . . . . ?
C1 C2 C3 S2 -63.8(4) . . . . ?
C1 C2 C3 C2A 45.7(9) . . . . ?
C2 C1 C2A C3 46.3(9) . . . . ?
C2 C3 C2A C1 -46.6(9) . . . . ?
C10 C11 C12 Fe3 61.7(2) . . . . ?
C10 C11 C12 C13 0.7(3) . . . . ?
C11 C10 C14 Fe3 -59.2(2) . . . . ?
C11 C10 C14 C13 -0.3(3) . . . . ?
C11 C12 C13 Fe3 60.6(2) . . . . ?
C11 C12 C13 C14 -0.9(3) . . . . ?
C12 C13 C14 Fe3 60.2(2) . . . . ?
C12 C13 C14 C10 0.7(3) . . . . ?
C14 C10 C11 Fe3 60.5(2) . . . . ?
C14 C10 C11 C12 -0.3(3) . . . . ?
C2A C1 C2 C3 -45.9(9) . . . . ?

####################################################################### 
# 
# 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_pdtisomer
_database_code_depnum_ccdc_archive 'CCDC 1447442'
_audit_update_record             
;
2016-01-14 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;
_audit_creation_date             2015-03-03
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C40 H35 Fe3 N O5 P2 S2'
_chemical_formula_sum            'C40 H35 Fe3 N O5 P2 S2'
_chemical_formula_weight         903.30
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.3103(15)
_cell_length_b                   12.9416(18)
_cell_length_c                   15.479(2)
_cell_angle_alpha                105.449(5)
_cell_angle_beta                 100.216(5)
_cell_angle_gamma                110.921(4)
_cell_volume                     1944.2(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9645
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      27.777
_cell_measurement_theta_min      2.487
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    1.339
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6533
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/3 (Bruker,2014) was used for absorption correction.
wR2(int) was 0.0671 before and 0.0493 after correction.
The Ratio of minimum to maximum transmission is 0.8762.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0396
_diffrn_reflns_av_unetI/netI     0.0205
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            87852
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.898
_diffrn_reflns_theta_min         2.023
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7750
_reflns_number_total             9112
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         1.370
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         9112
_refine_ls_number_restraints     90
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0366
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0406P)²+2.8009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0864
_refine_ls_wR_factor_ref         0.0946
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C18 \\sim C19 \\sim C20 \\sim C21 \\sim C22: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 C36, C37, C38, C39, C40
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C18, C19, C20, C21, C22
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4.a Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C10(H10A,H10B), C1(H1A,H1B), C3(H3A,H3B), C2(H2A,H2B)
4.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C25(H25), C28(H28), C14(H14), C34(H34), C30(H30), C33(H33),
 C26(H26), C27(H27), C15(H15), C31(H31), C18(H18), C13(H13), C36(H36), C32(H32),
  C22(H22), C16(H16), C12(H12), C19(H19), C38(H38), C37(H37), C40(H40),
 C20(H20), C21(H21), C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe3 Fe 0.64653(3) 0.48506(3) 0.28872(2) 0.02114(8) Uani 1 1 d . . . . .
Fe2 Fe 0.69022(3) 0.86431(3) 0.24939(2) 0.02219(8) Uani 1 1 d . . . . .
Fe1 Fe 0.70489(4) 0.97359(3) 0.41511(2) 0.02743(9) Uani 1 1 d . . . . .
P3 P 0.67498(6) 0.42326(5) 0.15280(4) 0.02022(12) Uani 1 1 d . . . . .
S1 S 0.86544(6) 0.92301(5) 0.37454(4) 0.02543(12) Uani 1 1 d . . . . .
P4 P 0.43611(6) 0.39925(5) 0.21412(4) 0.02009(12) Uani 1 1 d . . . . .
S2 S 0.71578(7) 1.05240(5) 0.30234(4) 0.02990(14) Uani 1 1 d . . . . .
O5 O 0.8010(2) 0.84660(17) 0.09214(13) 0.0401(5) Uani 1 1 d . . . . .
O4 O 0.4157(2) 0.79727(19) 0.14431(15) 0.0438(5) Uani 1 1 d . . . . .
N1 N 0.6515(2) 0.70661(17) 0.25469(14) 0.0245(4) Uani 1 1 d . . . . .
O1 O 0.8615(2) 1.18059(19) 0.58874(15) 0.0496(5) Uani 1 1 d . . . . .
O3 O 0.6329(3) 0.7927(2) 0.50036(18) 0.0553(6) Uani 1 1 d . . . . .
O2 O 0.4339(2) 0.9555(3) 0.38112(17) 0.0618(7) Uani 1 1 d . . . . .
C23 C 0.7990(2) 0.5290(2) 0.11995(16) 0.0229(4) Uani 1 1 d . . . . .
C24 C 0.8051(2) 0.5005(2) 0.02812(17) 0.0257(5) Uani 1 1 d . . . . .
H24 H 0.7394 0.4288 -0.0193 0.031 Uiso 1 1 calc R . . . .
C17 C 0.7250(3) 0.3012(2) 0.12723(16) 0.0275(5) Uani 1 1 d . . . . .
C29 C 0.3321(2) 0.4650(2) 0.26170(16) 0.0231(4) Uani 1 1 d . . . . .
C11 C 0.4200(2) 0.4081(2) 0.09637(16) 0.0236(4) Uani 1 1 d . . . . .
H11A H 0.3279 0.3570 0.0548 0.028 Uiso 1 1 calc R . . . .
H11B H 0.4415 0.4906 0.1002 0.028 Uiso 1 1 calc R . . . .
C25 C 0.9068(3) 0.5762(2) 0.00540(19) 0.0314(5) Uani 1 1 d . . . . .
H25 H 0.9092 0.5577 -0.0578 0.038 Uiso 1 1 calc R . . . .
C10 C 0.5167(2) 0.3662(2) 0.05747(16) 0.0254(5) Uani 1 1 d . . . . .
H10A H 0.5346 0.3954 0.0060 0.030 Uiso 1 1 calc R . . . .
H10B H 0.4769 0.2785 0.0315 0.030 Uiso 1 1 calc R . . . .
C9 C 0.6463(2) 0.6203(2) 0.26593(15) 0.0229(4) Uani 1 1 d . . . . .
C28 C 0.8965(3) 0.6336(2) 0.18906(19) 0.0307(5) Uani 1 1 d . . . . .
H28 H 0.8924 0.6545 0.2518 0.037 Uiso 1 1 calc R . . . .
C8 C 0.7575(3) 0.8511(2) 0.15348(17) 0.0278(5) Uani 1 1 d . . . . .
C7 C 0.5227(3) 0.8230(2) 0.18529(17) 0.0290(5) Uani 1 1 d . . . . .
C14 C 0.6287(3) 0.4270(3) 0.40121(18) 0.0352(6) Uani 1 1 d . . . . .
H14 H 0.5483 0.3750 0.4063 0.042 Uiso 1 1 calc R . . . .
C34 C 0.2646(3) 0.4215(2) 0.32036(17) 0.0292(5) Uani 1 1 d . . . . .
H34 H 0.2683 0.3544 0.3326 0.035 Uiso 1 1 calc R . . . .
C6 C 0.6627(3) 0.8615(2) 0.46603(19) 0.0350(6) Uani 1 1 d . . . . .
C30 C 0.3262(3) 0.5642(2) 0.2457(2) 0.0348(6) Uani 1 1 d . . . . .
H30 H 0.3720 0.5953 0.2060 0.042 Uiso 1 1 calc R . . . .
C35 C 0.3374(3) 0.2419(2) 0.18902(18) 0.0293(5) Uani 1 1 d . . . . .
C4 C 0.7997(3) 1.1011(2) 0.52120(19) 0.0345(6) Uani 1 1 d . . . . .
C33 C 0.1917(3) 0.4757(3) 0.3613(2) 0.0359(6) Uani 1 1 d . . . . .
H33 H 0.1451 0.4450 0.4007 0.043 Uiso 1 1 calc R . . . .
C26 C 1.0044(3) 0.6785(2) 0.0748(2) 0.0379(6) Uani 1 1 d . . . . .
H26 H 1.0754 0.7292 0.0596 0.045 Uiso 1 1 calc R . . . .
C27 C 0.9996(3) 0.7075(2) 0.1663(2) 0.0386(6) Uani 1 1 d . . . . .
H27 H 1.0670 0.7782 0.2137 0.046 Uiso 1 1 calc R . . . .
C15 C 0.7162(3) 0.3920(3) 0.36085(19) 0.0386(6) Uani 1 1 d . . . . .
H15 H 0.7056 0.3130 0.3336 0.046 Uiso 1 1 calc R . . . .
C1 C 1.0092(3) 1.0531(3) 0.3828(2) 0.0379(6) Uani 1 1 d . . . . .
H1A H 1.0445 1.1096 0.4485 0.045 Uiso 1 1 calc R . . . .
H1B H 1.0790 1.0276 0.3696 0.045 Uiso 1 1 calc R . . . .
C31 C 0.2537(3) 0.6179(3) 0.2875(2) 0.0421(7) Uani 1 1 d . . . . .
H31 H 0.2503 0.6856 0.2763 0.051 Uiso 1 1 calc R . . . .
C18 C 0.6324(4) 0.1839(3) 0.1019(2) 0.0474(8) Uani 1 1 d . U . . .
H18 H 0.5424 0.1669 0.0983 0.057 Uiso 1 1 calc R . . . .
C5 C 0.5399(3) 0.9633(3) 0.3957(2) 0.0407(6) Uani 1 1 d . . . . .
C3 C 0.8849(3) 1.1647(2) 0.3297(2) 0.0410(7) Uani 1 1 d . . . . .
H3A H 0.8837 1.2114 0.2886 0.049 Uiso 1 1 calc R . . . .
H3B H 0.9127 1.2194 0.3955 0.049 Uiso 1 1 calc R . . . .
C13 C 0.6787(3) 0.5512(3) 0.43295(18) 0.0423(7) Uani 1 1 d . . . . .
H13 H 0.6385 0.5977 0.4626 0.051 Uiso 1 1 calc R . . . .
C36 C 0.2059(3) 0.1883(3) 0.1332(2) 0.0457(7) Uani 1 1 d . U . . .
H36 H 0.1704 0.2328 0.1061 0.055 Uiso 1 1 calc R . . . .
C2 C 0.9859(3) 1.1185(3) 0.3186(2) 0.0422(7) Uani 1 1 d . . . . .
H2A H 1.0711 1.1858 0.3298 0.051 Uiso 1 1 calc R . . . .
H2B H 0.9585 1.0644 0.2527 0.051 Uiso 1 1 calc R . . . .
C32 C 0.1869(3) 0.5738(3) 0.3449(2) 0.0393(6) Uani 1 1 d . . . . .
H32 H 0.1374 0.6110 0.3732 0.047 Uiso 1 1 calc R . . . .
C22 C 0.8576(4) 0.3247(3) 0.1375(3) 0.0524(9) Uani 1 1 d . U . . .
H22 H 0.9224 0.4042 0.1578 0.063 Uiso 1 1 calc R . . . .
C16 C 0.8231(3) 0.4959(3) 0.3681(2) 0.0487(8) Uani 1 1 d . . . . .
H16 H 0.8975 0.4990 0.3467 0.058 Uiso 1 1 calc R . . . .
C12 C 0.8006(3) 0.5940(3) 0.4124(2) 0.0510(8) Uani 1 1 d . . . . .
H12 H 0.8571 0.6747 0.4261 0.061 Uiso 1 1 calc R . . . .
C19 C 0.6713(5) 0.0924(3) 0.0821(2) 0.0667(11) Uani 1 1 d . U . . .
H19 H 0.6075 0.0129 0.0640 0.080 Uiso 1 1 calc R . . . .
C38 C 0.1727(5) 0.0086(3) 0.1536(3) 0.0727(12) Uani 1 1 d . U . . .
H38 H 0.1155 -0.0705 0.1441 0.087 Uiso 1 1 calc R . . . .
C37 C 0.1258(4) 0.0714(3) 0.1166(3) 0.0634(11) Uani 1 1 d . U . . .
H37 H 0.0362 0.0362 0.0781 0.076 Uiso 1 1 calc R . . . .
C40 C 0.3878(5) 0.1750(3) 0.2243(3) 0.0650(11) Uani 1 1 d . U . . .
H40 H 0.4784 0.2083 0.2607 0.078 Uiso 1 1 calc R . . . .
C20 C 0.8015(5) 0.1160(4) 0.0884(3) 0.0730(11) Uani 1 1 d . U . . .
H20 H 0.8270 0.0527 0.0724 0.088 Uiso 1 1 calc R . . . .
C21 C 0.8956(5) 0.2319(4) 0.1180(3) 0.0724(11) Uani 1 1 d . U . . .
H21 H 0.9863 0.2483 0.1252 0.087 Uiso 1 1 calc R . . . .
C39 C 0.3038(6) 0.0559(3) 0.2061(3) 0.0894(15) Uani 1 1 d . U . . .
H39 H 0.3376 0.0083 0.2300 0.107 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
Fe3 P3 2.1672(7) . ?
Fe3 P4 2.1645(7) . ?
Fe3 C9 1.877(2) . ?
Fe3 C14 2.086(3) . ?
Fe3 C15 2.097(3) . ?
Fe3 C13 2.078(3) . ?
Fe3 C16 2.087(3) . ?
Fe3 C12 2.077(3) . ?
Fe2 Fe1 2.5212(6) . ?
Fe2 S1 2.2442(7) . ?
Fe2 S2 2.2430(7) . ?
Fe2 N1 1.956(2) . ?
Fe2 C8 1.781(3) . ?
Fe2 C7 1.785(3) . ?
Fe1 S1 2.2704(7) . ?
Fe1 S2 2.2444(8) . ?
Fe1 C6 1.789(3) . ?
Fe1 C4 1.800(3) . ?
Fe1 C5 1.786(3) . ?
P3 C23 1.831(2) . ?
P3 C17 1.833(2) . ?
P3 C10 1.861(2) . ?
S1 C1 1.830(3) . ?
P4 C29 1.827(2) . ?
P4 C11 1.837(2) . ?
P4 C35 1.829(2) . ?
S2 C3 1.830(3) . ?
O5 C8 1.142(3) . ?
O4 C7 1.142(3) . ?
N1 C9 1.158(3) . ?
O1 C4 1.137(3) . ?
O3 C6 1.136(3) . ?
O2 C5 1.142(4) . ?
C23 C24 1.391(3) . ?
C23 C28 1.391(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.389(3) . ?
C17 C18 1.398(4) . ?
C17 C22 1.389(4) . ?
C29 C34 1.391(3) . ?
C29 C30 1.394(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C10 1.529(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.379(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C28 H28 0.9500 . ?
C28 C27 1.388(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.401(4) . ?
C14 C13 1.406(4) . ?
C34 H34 0.9500 . ?
C34 C33 1.391(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.389(4) . ?
C35 C36 1.389(4) . ?
C35 C40 1.366(4) . ?
C33 H33 0.9500 . ?
C33 C32 1.377(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.381(4) . ?
C27 H27 0.9500 . ?
C15 H15 0.9500 . ?
C15 C16 1.412(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.512(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.384(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C2 1.480(5) . ?
C13 H13 0.9500 . ?
C13 C12 1.419(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.381(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C32 H32 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.392(5) . ?
C16 H16 0.9500 . ?
C16 C12 1.404(5) . ?
C12 H12 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.372(7) . ?
C38 H38 0.9500 . ?
C38 C37 1.310(6) . ?
C38 C39 1.375(7) . ?
C37 H37 0.9500 . ?
C40 H40 0.9500 . ?
C40 C39 1.409(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.384(7) . ?
C21 H21 0.9500 . ?
C39 H39 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
P4 Fe3 P3 86.22(3) . . ?
C9 Fe3 P3 89.10(7) . . ?
C9 Fe3 P4 86.59(7) . . ?
C9 Fe3 C14 133.58(10) . . ?
C9 Fe3 C15 155.51(11) . . ?
C9 Fe3 C13 96.69(11) . . ?
C9 Fe3 C16 118.61(13) . . ?
C9 Fe3 C12 89.27(12) . . ?
C14 Fe3 P3 137.31(8) . . ?
C14 Fe3 P4 95.56(8) . . ?
C14 Fe3 C15 39.13(11) . . ?
C14 Fe3 C16 65.77(12) . . ?
C15 Fe3 P3 102.40(8) . . ?
C15 Fe3 P4 115.37(9) . . ?
C13 Fe3 P3 162.45(10) . . ?
C13 Fe3 P4 110.59(10) . . ?
C13 Fe3 C14 39.45(12) . . ?
C13 Fe3 C15 66.44(12) . . ?
C13 Fe3 C16 66.50(13) . . ?
C16 Fe3 P3 96.18(9) . . ?
C16 Fe3 P4 154.65(11) . . ?
C16 Fe3 C15 39.44(13) . . ?
C12 Fe3 P3 124.04(11) . . ?
C12 Fe3 P4 149.41(11) . . ?
C12 Fe3 C14 66.16(12) . . ?
C12 Fe3 C15 66.34(13) . . ?
C12 Fe3 C13 39.94(14) . . ?
C12 Fe3 C16 39.42(14) . . ?
S1 Fe2 Fe1 56.55(2) . . ?
S2 Fe2 Fe1 55.84(2) . . ?
S2 Fe2 S1 85.45(3) . . ?
N1 Fe2 Fe1 99.87(6) . . ?
N1 Fe2 S1 83.97(6) . . ?
N1 Fe2 S2 155.22(6) . . ?
C8 Fe2 Fe1 150.93(8) . . ?
C8 Fe2 S1 103.52(8) . . ?
C8 Fe2 S2 105.84(8) . . ?
C8 Fe2 N1 98.41(10) . . ?
C8 Fe2 C7 98.49(12) . . ?
C7 Fe2 Fe1 102.80(8) . . ?
C7 Fe2 S1 157.99(8) . . ?
C7 Fe2 S2 88.21(8) . . ?
C7 Fe2 N1 93.30(10) . . ?
S1 Fe1 Fe2 55.559(19) . . ?
S2 Fe1 Fe2 55.79(2) . . ?
S2 Fe1 S1 84.80(3) . . ?
C6 Fe1 Fe2 104.20(9) . . ?
C6 Fe1 S1 89.93(9) . . ?
C6 Fe1 S2 158.26(9) . . ?
C6 Fe1 C4 98.89(13) . . ?
C4 Fe1 Fe2 146.95(9) . . ?
C4 Fe1 S1 101.74(9) . . ?
C4 Fe1 S2 102.82(9) . . ?
C5 Fe1 Fe2 99.49(9) . . ?
C5 Fe1 S1 154.06(10) . . ?
C5 Fe1 S2 85.79(10) . . ?
C5 Fe1 C6 89.93(14) . . ?
C5 Fe1 C4 103.90(13) . . ?
C23 P3 Fe3 118.29(8) . . ?
C23 P3 C17 99.84(11) . . ?
C23 P3 C10 105.01(11) . . ?
C17 P3 Fe3 118.34(8) . . ?
C17 P3 C10 103.55(11) . . ?
C10 P3 Fe3 110.02(8) . . ?
Fe2 S1 Fe1 67.89(2) . . ?
C1 S1 Fe2 113.21(9) . . ?
C1 S1 Fe1 111.19(10) . . ?
C29 P4 Fe3 117.25(8) . . ?
C29 P4 C11 105.43(11) . . ?
C29 P4 C35 101.56(11) . . ?
C11 P4 Fe3 106.45(8) . . ?
C35 P4 Fe3 121.33(9) . . ?
C35 P4 C11 103.04(11) . . ?
Fe2 S2 Fe1 68.36(2) . . ?
C3 S2 Fe2 114.96(10) . . ?
C3 S2 Fe1 109.33(10) . . ?
C9 N1 Fe2 170.58(19) . . ?
C24 C23 P3 120.51(18) . . ?
C24 C23 C28 119.4(2) . . ?
C28 C23 P3 119.76(18) . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.3(2) . . ?
C25 C24 H24 119.8 . . ?
C18 C17 P3 120.9(2) . . ?
C22 C17 P3 120.1(2) . . ?
C22 C17 C18 118.9(3) . . ?
C34 C29 P4 120.21(18) . . ?
C34 C29 C30 118.7(2) . . ?
C30 C29 P4 120.94(18) . . ?
P4 C11 H11A 110.2 . . ?
P4 C11 H11B 110.2 . . ?
H11A C11 H11B 108.5 . . ?
C10 C11 P4 107.52(15) . . ?
C10 C11 H11A 110.2 . . ?
C10 C11 H11B 110.2 . . ?
C24 C25 H25 120.1 . . ?
C26 C25 C24 119.8(2) . . ?
C26 C25 H25 120.1 . . ?
P3 C10 H10A 109.7 . . ?
P3 C10 H10B 109.7 . . ?
C11 C10 P3 109.81(15) . . ?
C11 C10 H10A 109.7 . . ?
C11 C10 H10B 109.7 . . ?
H10A C10 H10B 108.2 . . ?
N1 C9 Fe3 177.1(2) . . ?
C23 C28 H28 120.0 . . ?
C27 C28 C23 120.0(2) . . ?
C27 C28 H28 120.0 . . ?
O5 C8 Fe2 177.6(2) . . ?
O4 C7 Fe2 179.5(2) . . ?
Fe3 C14 H14 125.3 . . ?
C15 C14 Fe3 70.88(15) . . ?
C15 C14 H14 125.4 . . ?
C15 C14 C13 109.2(3) . . ?
C13 C14 Fe3 69.99(15) . . ?
C13 C14 H14 125.4 . . ?
C29 C34 H34 119.8 . . ?
C29 C34 C33 120.4(2) . . ?
C33 C34 H34 119.8 . . ?
O3 C6 Fe1 176.9(3) . . ?
C29 C30 H30 119.9 . . ?
C31 C30 C29 120.3(3) . . ?
C31 C30 H30 119.9 . . ?
C36 C35 P4 119.1(2) . . ?
C40 C35 P4 122.4(2) . . ?
C40 C35 C36 118.5(3) . . ?
O1 C4 Fe1 178.4(3) . . ?
C34 C33 H33 119.9 . . ?
C32 C33 C34 120.3(3) . . ?
C32 C33 H33 119.9 . . ?
C25 C26 H26 119.8 . . ?
C25 C26 C27 120.4(2) . . ?
C27 C26 H26 119.8 . . ?
C28 C27 H27 119.9 . . ?
C26 C27 C28 120.1(3) . . ?
C26 C27 H27 119.9 . . ?
Fe3 C15 H15 125.4 . . ?
C14 C15 Fe3 69.99(15) . . ?
C14 C15 H15 126.3 . . ?
C14 C15 C16 107.3(3) . . ?
C16 C15 Fe3 69.87(16) . . ?
C16 C15 H15 126.3 . . ?
S1 C1 H1A 108.1 . . ?
S1 C1 H1B 108.1 . . ?
H1A C1 H1B 107.3 . . ?
C2 C1 S1 116.73(19) . . ?
C2 C1 H1A 108.1 . . ?
C2 C1 H1B 108.1 . . ?
C30 C31 H31 119.7 . . ?
C32 C31 C30 120.5(3) . . ?
C32 C31 H31 119.7 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(4) . . ?
C19 C18 H18 119.8 . . ?
O2 C5 Fe1 178.4(3) . . ?
S2 C3 H3A 108.4 . . ?
S2 C3 H3B 108.4 . . ?
H3A C3 H3B 107.5 . . ?
C2 C3 S2 115.48(19) . . ?
C2 C3 H3A 108.4 . . ?
C2 C3 H3B 108.4 . . ?
Fe3 C13 H13 124.6 . . ?
C14 C13 Fe3 70.56(15) . . ?
C14 C13 H13 126.5 . . ?
C14 C13 C12 107.1(3) . . ?
C12 C13 Fe3 69.96(16) . . ?
C12 C13 H13 126.5 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.0(4) . . ?
C37 C36 H36 119.5 . . ?
C1 C2 H2A 108.4 . . ?
C1 C2 H2B 108.4 . . ?
C3 C2 C1 115.5(3) . . ?
C3 C2 H2A 108.4 . . ?
C3 C2 H2B 108.4 . . ?
H2A C2 H2B 107.5 . . ?
C33 C32 H32 120.1 . . ?
C31 C32 C33 119.8(2) . . ?
C31 C32 H32 120.1 . . ?
C17 C22 H22 119.9 . . ?
C17 C22 C21 120.1(4) . . ?
C21 C22 H22 119.9 . . ?
Fe3 C16 H16 125.2 . . ?
C15 C16 Fe3 70.69(15) . . ?
C15 C16 H16 125.8 . . ?
C12 C16 Fe3 69.91(17) . . ?
C12 C16 C15 108.4(3) . . ?
C12 C16 H16 125.8 . . ?
Fe3 C12 H12 124.8 . . ?
C13 C12 Fe3 70.10(16) . . ?
C13 C12 H12 126.0 . . ?
C16 C12 Fe3 70.67(16) . . ?
C16 C12 C13 108.0(3) . . ?
C16 C12 H12 126.0 . . ?
C18 C19 H19 119.8 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C37 C38 H38 119.6 . . ?
C37 C38 C39 120.8(3) . . ?
C39 C38 H38 119.6 . . ?
C36 C37 H37 119.8 . . ?
C38 C37 C36 120.5(4) . . ?
C38 C37 H37 119.8 . . ?
C35 C40 H40 120.4 . . ?
C35 C40 C39 119.1(4) . . ?
C39 C40 H40 120.4 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(3) . . ?
C21 C20 H20 120.0 . . ?
C22 C21 H21 119.9 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C38 C39 C40 120.0(4) . . ?
C38 C39 H39 120.0 . . ?
C40 C39 H39 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe3 P3 C23 C24 -168.61(16) . . . . ?
Fe3 P3 C23 C28 18.0(2) . . . . ?
Fe3 P3 C17 C18 78.3(2) . . . . ?
Fe3 P3 C17 C22 -98.4(2) . . . . ?
Fe3 P3 C10 C11 15.51(18) . . . . ?
Fe3 P4 C29 C34 -95.99(19) . . . . ?
Fe3 P4 C29 C30 79.4(2) . . . . ?
Fe3 P4 C11 C10 48.86(16) . . . . ?
Fe3 P4 C35 C36 -173.87(19) . . . . ?
Fe3 P4 C35 C40 7.1(3) . . . . ?
Fe3 C14 C15 C16 60.18(18) . . . . ?
Fe3 C14 C13 C12 -60.75(18) . . . . ?
Fe3 C15 C16 C12 60.0(2) . . . . ?
Fe3 C13 C12 C16 -60.82(19) . . . . ?
Fe3 C16 C12 C13 60.46(19) . . . . ?
Fe2 S1 C1 C2 11.6(3) . . . . ?
Fe2 S2 C3 C2 -3.1(3) . . . . ?
Fe1 S1 C1 C2 -62.5(2) . . . . ?
Fe1 S2 C3 C2 71.3(2) . . . . ?
P3 C23 C24 C25 -174.04(18) . . . . ?
P3 C23 C28 C27 172.5(2) . . . . ?
P3 C17 C18 C19 179.5(2) . . . . ?
P3 C17 C22 C21 180.0(3) . . . . ?
S1 C1 C2 C3 58.7(3) . . . . ?
P4 C29 C34 C33 176.1(2) . . . . ?
P4 C29 C30 C31 -175.7(2) . . . . ?
P4 C11 C10 P3 -39.56(19) . . . . ?
P4 C35 C36 C37 -176.5(3) . . . . ?
P4 C35 C40 C39 176.6(3) . . . . ?
S2 C3 C2 C1 -63.1(3) . . . . ?
C23 P3 C17 C18 -151.9(2) . . . . ?
C23 P3 C17 C22 31.4(2) . . . . ?
C23 P3 C10 C11 -112.80(17) . . . . ?
C23 C24 C25 C26 2.0(4) . . . . ?
C23 C28 C27 C26 1.2(4) . . . . ?
C24 C23 C28 C27 -1.0(4) . . . . ?
C24 C25 C26 C27 -1.8(4) . . . . ?
C17 P3 C23 C24 61.6(2) . . . . ?
C17 P3 C23 C28 -111.8(2) . . . . ?
C17 P3 C10 C11 142.92(17) . . . . ?
C17 C18 C19 C20 1.0(5) . . . . ?
C17 C22 C21 C20 0.0(6) . . . . ?
C29 P4 C11 C10 174.08(15) . . . . ?
C29 P4 C35 C36 53.9(2) . . . . ?
C29 P4 C35 C40 -125.1(3) . . . . ?
C29 C34 C33 C32 -0.7(4) . . . . ?
C29 C30 C31 C32 -0.1(5) . . . . ?
C11 P4 C29 C34 145.8(2) . . . . ?
C11 P4 C29 C30 -38.8(2) . . . . ?
C11 P4 C35 C36 -55.1(2) . . . . ?
C11 P4 C35 C40 125.9(3) . . . . ?
C25 C26 C27 C28 0.2(4) . . . . ?
C10 P3 C23 C24 -45.5(2) . . . . ?
C10 P3 C23 C28 141.1(2) . . . . ?
C10 P3 C17 C18 -43.7(2) . . . . ?
C10 P3 C17 C22 139.5(2) . . . . ?
C28 C23 C24 C25 -0.6(4) . . . . ?
C14 C15 C16 Fe3 -60.26(18) . . . . ?
C14 C15 C16 C12 -0.3(3) . . . . ?
C14 C13 C12 Fe3 61.13(19) . . . . ?
C14 C13 C12 C16 0.3(3) . . . . ?
C34 C29 C30 C31 -0.2(4) . . . . ?
C34 C33 C32 C31 0.4(4) . . . . ?
C30 C29 C34 C33 0.6(4) . . . . ?
C30 C31 C32 C33 0.0(5) . . . . ?
C35 P4 C29 C34 38.6(2) . . . . ?
C35 P4 C29 C30 -146.0(2) . . . . ?
C35 P4 C11 C10 -79.82(18) . . . . ?
C35 C36 C37 C38 0.2(5) . . . . ?
C35 C40 C39 C38 -0.2(7) . . . . ?
C15 C14 C13 Fe3 60.26(19) . . . . ?
C15 C14 C13 C12 -0.5(3) . . . . ?
C15 C16 C12 Fe3 -60.48(19) . . . . ?
C15 C16 C12 C13 0.0(3) . . . . ?
C18 C17 C22 C21 3.2(5) . . . . ?
C18 C19 C20 C21 2.4(6) . . . . ?
C13 C14 C15 Fe3 -59.71(18) . . . . ?
C13 C14 C15 C16 0.5(3) . . . . ?
C36 C35 C40 C39 -2.4(6) . . . . ?
C22 C17 C18 C19 -3.7(4) . . . . ?
C19 C20 C21 C22 -2.9(6) . . . . ?
C37 C38 C39 C40 3.0(7) . . . . ?
C40 C35 C36 C37 2.5(5) . . . . ?
C39 C38 C37 C36 -3.0(6) . . . . ?

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

data_8314
_database_code_depnum_ccdc_archive 'CCDC 1447443'
_audit_update_record             
;
2016-01-14 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT415_8314                
;
PROBLEM: Short Inter D-H..H-X       H7AB   ..  H16     ..       1.84 Ang.  
RESPONSE: Hydrogen atom positon on O7a was placed 
only to satisfy stoichiometry.
;
_vrf_PLAT420_8314                
;
PROBLEM: D-H Without Acceptor      >O7A    -  >H7AB   ...     Please Check 
RESPONSE: Hydrogen atom positon on O7a was placed 
only to satisfy stoichiometry.
;
_vrf_PLAT430_8314                
;
PROBLEM: Short Inter D...A Contact  O4     ..  O5      ..       2.83 Ang.  
RESPONSE: No hydrogen bonding between the two CO groups.
;
# end Validation Reply Form

_audit_creation_date             2014-08-26
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C19 H19 Fe3 N4 O6 S2, B1 F4, 0.6(C2 H3 N), 0.72(H2 O)'
_chemical_formula_sum            'C20.20 H22.23 B F4 Fe3 N4.60 O6.72 S2'
_chemical_formula_weight         755.40
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.4593(5)
_cell_length_b                   11.6085(6)
_cell_length_c                   12.2560(6)
_cell_angle_alpha                76.988(2)
_cell_angle_beta                 85.341(2)
_cell_angle_gamma                81.750(2)
_cell_volume                     1433.02(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9995
_cell_measurement_temperature    110.15
_cell_measurement_theta_max      30.015
_cell_measurement_theta_min      2.502
_shelx_estimated_absorpt_T_max   0.938
_shelx_estimated_absorpt_T_min   0.793
_exptl_absorpt_coefficient_mu    1.717
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0768 before and 0.0568 after correction.
The Ratio of minimum to maximum transmission is 0.8236.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             761
_exptl_crystal_size_max          0.142
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.038
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0436
_diffrn_reflns_av_unetI/netI     0.0319
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.938
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            46532
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.938
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.797
_diffrn_reflns_theta_min         1.970
_diffrn_ambient_temperature      110.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.938
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6833
_reflns_number_total             8411
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_computing_molecular_graphics    
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    ?
_refine_diff_density_max         2.007
_refine_diff_density_min         -1.856
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     369
_refine_ls_number_reflns         8411
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0520
_refine_ls_restrained_S_all      1.125
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0908P)²+2.8479P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1487
_refine_ls_wR_factor_ref         0.1629
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Shared sites
{B1S, B1T}
3. Restrained distances
 C2E-C1E
 1.54 with sigma of 0.005
 N1E-C2E
 1.1 with sigma of 0.005
 F1-B1S \\sim F1A-B1T \\sim F3A-B1T \\sim F2-B1S \\sim F2A-B1T \\sim F3-B1S
\\sim F4A-B1T \\sim F4-B1S
 with sigma of 0.005
 F1-F2 \\sim F2-F3 \\sim F3-F4 \\sim F4-F1 \\sim F1A-F2A \\sim F2A-F3A \\sim
F3A-F4A \\sim F4A-F1A \\sim F1A-F3A
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
Uanis(N1E) = Uanis(C1E) = Uanis(C2E)
Uanis(B1S) = Uanis(F1) = Uanis(F2) = Uanis(F3) = Uanis(F4) = Uanis(B1T) =
Uanis(F1A) = Uanis(F2A) = Uanis(F3A) = Uanis(F4A)
5. Others
 Sof(B1T)=Sof(F1A)=Sof(F2A)=Sof(F3A)=Sof(F4A)=1-FVAR(1)
 Sof(B1S)=Sof(F1)=Sof(F2)=Sof(F3)=Sof(F4)=FVAR(1)
 Sof(O7A)=Sof(H7AA)=Sof(H7AB)=FVAR(2)
 Fixed Sof: N1E(0.6) C1E(0.6) H1EA(0.6) H1EB(0.6) H1EC(0.6) C2E(0.6)
6.a Riding coordinates:
 O7A(H7AA,H7AB)
6.b Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B)
6.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
6.d Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C1E(H1EA,H1EB,H1EC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.28535(4) 0.42641(3) 0.72892(3) 0.01771(11) Uani 1 1 d . . . . .
Fe2 Fe 0.04536(4) 0.46726(4) 0.78572(4) 0.02123(11) Uani 1 1 d . . . . .
Fe3 Fe 0.44040(5) 0.76064(4) 0.85515(5) 0.03201(14) Uani 1 1 d . . . . .
S1 S 0.20154(7) 0.39173(6) 0.90776(6) 0.02063(15) Uani 1 1 d . . . . .
S2 S 0.13193(7) 0.32580(7) 0.69476(6) 0.02351(16) Uani 1 1 d . . . . .
O1 O 0.4733(3) 0.2274(2) 0.7813(2) 0.0385(6) Uani 1 1 d . . . . .
O2 O -0.0789(3) 0.5948(3) 0.5793(2) 0.0495(8) Uani 1 1 d . . . . .
O3 O 0.0384(3) 0.6911(2) 0.8609(3) 0.0439(7) Uani 1 1 d . . . . .
O4 O -0.1888(3) 0.3870(3) 0.9102(3) 0.0546(8) Uani 1 1 d . . . . .
O5 O 0.4620(3) 0.5966(3) 1.0736(3) 0.0443(7) Uani 1 1 d . . . . .
O6 O 0.7077(3) 0.6989(3) 0.7818(3) 0.0551(8) Uani 1 1 d . . . . .
N1 N 0.4111(2) 0.3190(2) 0.7497(2) 0.0235(5) Uani 1 1 d . . . . .
N2 N 0.3533(3) 0.4390(3) 0.4831(2) 0.0267(5) Uani 1 1 d . . . . .
N3 N 0.2605(3) 0.6098(2) 0.5047(2) 0.0263(5) Uani 1 1 d . . . . .
N4 N 0.3442(2) 0.5684(2) 0.7618(2) 0.0227(5) Uani 1 1 d . . . . .
C1 C 0.2048(3) 0.2315(3) 0.9630(3) 0.0274(6) Uani 1 1 d . . . . .
H1A H 0.2947 0.1929 0.9545 0.033 Uiso 1 1 calc R U . . .
H1B H 0.1809 0.2181 1.0442 0.033 Uiso 1 1 calc R U . . .
C2 C 0.1168(3) 0.1696(3) 0.9088(3) 0.0303(7) Uani 1 1 d . . . . .
H2A H 0.1226 0.0847 0.9483 0.036 Uiso 1 1 calc R U . . .
H2B H 0.0263 0.2062 0.9187 0.036 Uiso 1 1 calc R U . . .
C3 C 0.1488(4) 0.1760(3) 0.7857(3) 0.0308(7) Uani 1 1 d . . . . .
H3A H 0.0922 0.1277 0.7591 0.037 Uiso 1 1 calc R U . . .
H3B H 0.2391 0.1387 0.7766 0.037 Uiso 1 1 calc R U . . .
C4 C -0.0307(3) 0.5450(3) 0.6587(3) 0.0315(7) Uani 1 1 d . . . . .
C5 C 0.0399(3) 0.6044(3) 0.8326(3) 0.0285(6) Uani 1 1 d . . . . .
C6 C -0.0986(3) 0.4163(3) 0.8623(3) 0.0331(7) Uani 1 1 d . . . . .
C7 C 0.2979(3) 0.4972(3) 0.5629(2) 0.0222(5) Uani 1 1 d . . . . .
C8 C 0.3510(4) 0.5144(4) 0.3779(3) 0.0346(7) Uani 1 1 d . . . . .
H8 H 0.3849 0.4942 0.3094 0.042 Uiso 1 1 calc R U . . .
C9 C 0.2923(4) 0.6208(4) 0.3908(3) 0.0355(8) Uani 1 1 d . . . . .
H9 H 0.2756 0.6904 0.3334 0.043 Uiso 1 1 calc R U . . .
C10 C 0.4067(4) 0.3132(3) 0.5009(3) 0.0368(8) Uani 1 1 d . . . . .
H10A H 0.4886 0.3007 0.5381 0.055 Uiso 1 1 calc R U . . .
H10B H 0.4220 0.2898 0.4285 0.055 Uiso 1 1 calc R U . . .
H10C H 0.3454 0.2646 0.5482 0.055 Uiso 1 1 calc R U . . .
C11 C 0.1989(4) 0.7110(3) 0.5495(3) 0.0354(8) Uani 1 1 d . . . . .
H11A H 0.1715 0.6835 0.6284 0.053 Uiso 1 1 calc R U . . .
H11B H 0.1232 0.7491 0.5067 0.053 Uiso 1 1 calc R U . . .
H11C H 0.2604 0.7686 0.5437 0.053 Uiso 1 1 calc R U . . .
C12 C 0.3813(3) 0.6423(3) 0.7941(3) 0.0247(6) Uani 1 1 d . . . . .
C13 C 0.4542(3) 0.6598(3) 0.9888(3) 0.0337(7) Uani 1 1 d . . . . .
C14 C 0.6050(4) 0.7222(4) 0.8100(4) 0.0401(8) Uani 1 1 d . . . . .
C15 C 0.2825(7) 0.8784(4) 0.7866(7) 0.076(2) Uani 1 1 d . . . . .
H15 H 0.2177 0.8584 0.7467 0.092 Uiso 1 1 calc R U . . .
C16 C 0.3950(9) 0.9203(5) 0.7396(6) 0.088(2) Uani 1 1 d . . . . .
H16 H 0.4214 0.9336 0.6622 0.105 Uiso 1 1 calc R U . . .
C17 C 0.4626(7) 0.9397(4) 0.8234(8) 0.084(2) Uani 1 1 d . . . . .
H17 H 0.5436 0.9696 0.8130 0.101 Uiso 1 1 calc R U . . .
C18 C 0.3960(7) 0.9094(4) 0.9247(6) 0.0698(18) Uani 1 1 d . . . . .
H18 H 0.4216 0.9136 0.9962 0.084 Uiso 1 1 calc R U . . .
C19 C 0.2781(5) 0.8697(4) 0.9000(6) 0.0679(17) Uani 1 1 d . . . . .
H19 H 0.2110 0.8429 0.9524 0.082 Uiso 1 1 calc R U . . .
B1S B 0.1982(5) 0.9444(5) 0.2150(5) 0.1235(13) Uani 0.777(5) 1 d D . P A 1
F1 F 0.2427(6) 0.9270(6) 0.3198(5) 0.1235(13) Uani 0.777(5) 1 d D . P A 1
F2 F 0.0859(6) 1.0223(5) 0.1980(6) 0.1235(13) Uani 0.777(5) 1 d D . P A 1
F3 F 0.1813(6) 0.8379(4) 0.1893(6) 0.1235(13) Uani 0.777(5) 1 d D . P A 1
F4 F 0.2836(7) 1.0017(5) 0.1365(5) 0.1235(13) Uani 0.777(5) 1 d D . P A 1
B1T B 0.1982(5) 0.9444(5) 0.2150(5) 0.1235(13) Uani 0.223(5) 1 d D . P A 2
F1A F 0.0983(13) 0.9161(14) 0.2965(12) 0.1235(13) Uani 0.223(5) 1 d D . P A 2
F2A F 0.2000(18) 0.8721(15) 0.1387(12) 0.1235(13) Uani 0.223(5) 1 d D . P A 2
F3A F 0.3138(11) 0.9101(14) 0.2720(14) 0.1235(13) Uani 0.223(5) 1 d D . P A 2
F4A F 0.1849(16) 1.0682(7) 0.1806(17) 0.1235(13) Uani 0.223(5) 1 d D . P A 2
N1E N 0.0282(14) 0.9163(14) 0.6341(11) 0.127(4) Uani 0.6 1 d D . P . .
C1E C 0.1433(16) 1.0975(14) 0.5223(12) 0.127(4) Uani 0.6 1 d D . P . .
H1EA H 0.1317 1.1542 0.5717 0.190 Uiso 0.6 1 calc R U P . .
H1EB H 0.1071 1.1362 0.4498 0.190 Uiso 0.6 1 calc R U P . .
H1EC H 0.2357 1.0711 0.5110 0.190 Uiso 0.6 1 calc R U P . .
C2E C 0.0732(16) 0.9890(15) 0.5763(13) 0.127(4) Uani 0.6 1 d D . P . .
O7A O 0.3668(10) 1.0093(10) 0.4667(7) 0.138(5) Uani 0.717(17) 1 d . . P . .
H7AA H 0.3287 0.9497 0.4653 0.208 Uiso 0.717(17) 1 d R U P . .
H7AB H 0.3546 1.0255 0.5313 0.208 Uiso 0.717(17) 1 d R U P . .


_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 Fe2 2.5560(6) . ?
Fe1 S1 2.2642(8) . ?
Fe1 S2 2.2319(8) . ?
Fe1 N1 1.671(3) . ?
Fe1 N4 1.972(3) . ?
Fe1 C7 2.017(3) . ?
Fe2 S1 2.2515(8) . ?
Fe2 S2 2.2344(9) . ?
Fe2 C4 1.798(3) . ?
Fe2 C5 1.802(4) . ?
Fe2 C6 1.810(4) . ?
Fe3 C12 1.900(3) . ?
Fe3 C13 1.789(4) . ?
Fe3 C14 1.790(5) . ?
Fe3 C15 2.088(5) . ?
Fe3 C16 2.084(6) . ?
Fe3 C17 2.070(5) . ?
Fe3 C18 2.072(5) . ?
Fe3 C19 2.081(5) . ?
S1 C1 1.827(3) . ?
S2 C3 1.835(3) . ?
O1 N1 1.167(3) . ?
O2 C4 1.131(4) . ?
O3 C5 1.134(4) . ?
O4 C6 1.123(5) . ?
O5 C13 1.131(5) . ?
O6 C14 1.115(5) . ?
N2 C7 1.357(4) . ?
N2 C8 1.386(4) . ?
N2 C10 1.461(5) . ?
N3 C7 1.360(4) . ?
N3 C9 1.389(4) . ?
N3 C11 1.454(5) . ?
N4 C12 1.148(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.519(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.507(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C8 H8 0.9500 . ?
C8 C9 1.335(6) . ?
C9 H9 0.9500 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.372(11) . ?
C15 C19 1.367(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.369(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.373(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.453(9) . ?
C19 H19 0.9500 . ?
B1S F1 1.363(4) . ?
B1S F2 1.375(4) . ?
B1S F3 1.381(4) . ?
B1S F4 1.382(4) . ?
B1T F1A 1.406(5) . ?
B1T F2A 1.388(5) . ?
B1T F3A 1.408(5) . ?
B1T F4A 1.393(5) . ?
N1E C2E 1.108(5) . ?
C1E H1EA 0.9800 . ?
C1E H1EB 0.9800 . ?
C1E H1EC 0.9800 . ?
C1E C2E 1.540(5) . ?
O7A H7AA 0.8501 . ?
O7A H7AB 0.8502 . ?

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
S1 Fe1 Fe2 55.29(2) . . ?
S2 Fe1 Fe2 55.14(2) . . ?
S2 Fe1 S1 85.41(3) . . ?
N1 Fe1 Fe2 141.10(9) . . ?
N1 Fe1 S1 96.61(10) . . ?
N1 Fe1 S2 101.15(9) . . ?
N1 Fe1 N4 105.96(12) . . ?
N1 Fe1 C7 104.32(13) . . ?
N4 Fe1 Fe2 98.91(8) . . ?
N4 Fe1 S1 86.23(8) . . ?
N4 Fe1 S2 152.36(8) . . ?
N4 Fe1 C7 90.83(12) . . ?
C7 Fe1 Fe2 104.72(9) . . ?
C7 Fe1 S1 158.85(9) . . ?
C7 Fe1 S2 87.61(9) . . ?
S1 Fe2 Fe1 55.76(2) . . ?
S2 Fe2 Fe1 55.04(2) . . ?
S2 Fe2 S1 85.65(3) . . ?
C4 Fe2 Fe1 105.26(11) . . ?
C4 Fe2 S1 159.79(11) . . ?
C4 Fe2 S2 87.96(12) . . ?
C4 Fe2 C5 91.24(16) . . ?
C4 Fe2 C6 97.01(16) . . ?
C5 Fe2 Fe1 101.42(11) . . ?
C5 Fe2 S1 86.59(11) . . ?
C5 Fe2 S2 155.04(11) . . ?
C5 Fe2 C6 98.28(17) . . ?
C6 Fe2 Fe1 149.73(12) . . ?
C6 Fe2 S1 103.19(11) . . ?
C6 Fe2 S2 106.59(13) . . ?
C12 Fe3 C15 87.85(18) . . ?
C12 Fe3 C16 105.2(3) . . ?
C12 Fe3 C17 143.5(3) . . ?
C12 Fe3 C18 148.4(2) . . ?
C12 Fe3 C19 107.5(2) . . ?
C13 Fe3 C12 90.55(14) . . ?
C13 Fe3 C14 94.14(18) . . ?
C13 Fe3 C15 130.2(3) . . ?
C13 Fe3 C16 158.3(2) . . ?
C13 Fe3 C17 125.2(3) . . ?
C13 Fe3 C18 93.4(2) . . ?
C13 Fe3 C19 96.4(2) . . ?
C14 Fe3 C12 92.81(15) . . ?
C14 Fe3 C15 135.6(3) . . ?
C14 Fe3 C16 99.8(3) . . ?
C14 Fe3 C17 91.5(2) . . ?
C14 Fe3 C18 118.1(2) . . ?
C14 Fe3 C19 157.0(2) . . ?
C16 Fe3 C15 38.4(3) . . ?
C17 Fe3 C15 64.5(3) . . ?
C17 Fe3 C16 38.5(3) . . ?
C17 Fe3 C18 38.7(3) . . ?
C17 Fe3 C19 65.7(2) . . ?
C18 Fe3 C15 65.9(2) . . ?
C18 Fe3 C16 65.4(3) . . ?
C18 Fe3 C19 40.9(2) . . ?
C19 Fe3 C15 38.3(3) . . ?
C19 Fe3 C16 64.9(3) . . ?
Fe2 S1 Fe1 68.95(2) . . ?
C1 S1 Fe1 109.97(11) . . ?
C1 S1 Fe2 112.77(11) . . ?
Fe1 S2 Fe2 69.82(3) . . ?
C3 S2 Fe1 109.56(12) . . ?
C3 S2 Fe2 112.90(12) . . ?
O1 N1 Fe1 161.5(3) . . ?
C7 N2 C8 111.1(3) . . ?
C7 N2 C10 126.4(3) . . ?
C8 N2 C10 122.6(3) . . ?
C7 N3 C9 111.1(3) . . ?
C7 N3 C11 127.4(3) . . ?
C9 N3 C11 121.4(3) . . ?
C12 N4 Fe1 171.4(3) . . ?
S1 C1 H1A 108.3 . . ?
S1 C1 H1B 108.3 . . ?
H1A C1 H1B 107.4 . . ?
C2 C1 S1 116.0(2) . . ?
C2 C1 H1A 108.3 . . ?
C2 C1 H1B 108.3 . . ?
C1 C2 H2A 108.8 . . ?
C1 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C3 C2 C1 113.8(3) . . ?
C3 C2 H2A 108.8 . . ?
C3 C2 H2B 108.8 . . ?
S2 C3 H3A 108.3 . . ?
S2 C3 H3B 108.3 . . ?
C2 C3 S2 116.1(2) . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
O2 C4 Fe2 179.4(4) . . ?
O3 C5 Fe2 178.8(3) . . ?
O4 C6 Fe2 178.6(4) . . ?
N2 C7 Fe1 125.5(2) . . ?
N2 C7 N3 104.0(3) . . ?
N3 C7 Fe1 130.4(2) . . ?
N2 C8 H8 126.4 . . ?
C9 C8 N2 107.2(3) . . ?
C9 C8 H8 126.4 . . ?
N3 C9 H9 126.7 . . ?
C8 C9 N3 106.6(3) . . ?
C8 C9 H9 126.7 . . ?
N2 C10 H10A 109.5 . . ?
N2 C10 H10B 109.5 . . ?
N2 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N3 C11 H11A 109.5 . . ?
N3 C11 H11B 109.5 . . ?
N3 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
N4 C12 Fe3 177.1(3) . . ?
O5 C13 Fe3 179.4(4) . . ?
O6 C14 Fe3 179.6(4) . . ?
Fe3 C15 H15 125.1 . . ?
C16 C15 Fe3 70.6(4) . . ?
C16 C15 H15 125.3 . . ?
C19 C15 Fe3 70.6(3) . . ?
C19 C15 H15 125.3 . . ?
C19 C15 C16 109.4(6) . . ?
Fe3 C16 H16 124.5 . . ?
C15 C16 Fe3 71.0(3) . . ?
C15 C16 H16 125.9 . . ?
C17 C16 Fe3 70.2(4) . . ?
C17 C16 C15 108.1(7) . . ?
C17 C16 H16 125.9 . . ?
Fe3 C17 H17 124.5 . . ?
C16 C17 Fe3 71.3(3) . . ?
C16 C17 H17 125.0 . . ?
C16 C17 C18 109.9(6) . . ?
C18 C17 Fe3 70.7(3) . . ?
C18 C17 H17 125.0 . . ?
Fe3 C18 H18 124.1 . . ?
C17 C18 Fe3 70.5(3) . . ?
C17 C18 H18 127.1 . . ?
C17 C18 C19 105.7(6) . . ?
C19 C18 Fe3 69.8(3) . . ?
C19 C18 H18 127.1 . . ?
Fe3 C19 H19 124.7 . . ?
C15 C19 Fe3 71.1(3) . . ?
C15 C19 C18 106.8(6) . . ?
C15 C19 H19 126.6 . . ?
C18 C19 Fe3 69.2(3) . . ?
C18 C19 H19 126.6 . . ?
F1 B1S F2 114.0(3) . . ?
F1 B1S F3 111.4(6) . . ?
F1 B1S F4 110.0(3) . . ?
F2 B1S F3 109.4(3) . . ?
F2 B1S F4 102.0(6) . . ?
F3 B1S F4 109.6(3) . . ?
F1A B1T F3A 105.6(4) . . ?
F2A B1T F1A 107.6(4) . . ?
F2A B1T F3A 107.3(4) . . ?
F2A B1T F4A 121.4(10) . . ?
F4A B1T F1A 107.2(4) . . ?
F4A B1T F3A 106.7(4) . . ?
H1EA C1E H1EB 109.5 . . ?
H1EA C1E H1EC 109.5 . . ?
H1EB C1E H1EC 109.5 . . ?
C2E C1E H1EA 109.5 . . ?
C2E C1E H1EB 109.5 . . ?
C2E C1E H1EC 109.5 . . ?
N1E C2E C1E 166.2(17) . . ?
H7AA O7A H7AB 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 S1 C1 C2 -66.9(3) . . . . ?
Fe1 S2 C3 C2 69.3(3) . . . . ?
Fe2 Fe1 N1 O1 2.0(9) . . . . ?
Fe2 S1 C1 C2 7.9(3) . . . . ?
Fe2 S2 C3 C2 -6.3(3) . . . . ?
Fe3 C15 C16 C17 -60.7(4) . . . . ?
Fe3 C15 C19 C18 60.3(3) . . . . ?
Fe3 C16 C17 C18 -60.5(4) . . . . ?
Fe3 C17 C18 C19 -61.4(3) . . . . ?
Fe3 C18 C19 C15 -61.6(3) . . . . ?
S1 Fe1 N1 O1 41.7(9) . . . . ?
S1 C1 C2 C3 61.9(4) . . . . ?
S2 Fe1 N1 O1 -44.9(9) . . . . ?
N2 C8 C9 N3 0.8(4) . . . . ?
N4 Fe1 N1 O1 129.7(8) . . . . ?
C1 C2 C3 S2 -63.0(4) . . . . ?
C7 Fe1 N1 O1 -135.3(8) . . . . ?
C7 N2 C8 C9 -0.8(4) . . . . ?
C7 N3 C9 C8 -0.5(4) . . . . ?
C8 N2 C7 Fe1 -177.3(2) . . . . ?
C8 N2 C7 N3 0.5(3) . . . . ?
C9 N3 C7 Fe1 177.7(2) . . . . ?
C9 N3 C7 N2 0.0(4) . . . . ?
C10 N2 C7 Fe1 4.0(5) . . . . ?
C10 N2 C7 N3 -178.1(3) . . . . ?
C10 N2 C8 C9 177.9(3) . . . . ?
C11 N3 C7 Fe1 -0.4(5) . . . . ?
C11 N3 C7 N2 -178.1(3) . . . . ?
C11 N3 C9 C8 177.8(3) . . . . ?
C15 C16 C17 Fe3 61.2(4) . . . . ?
C15 C16 C17 C18 0.7(7) . . . . ?
C16 C15 C19 Fe3 -60.2(4) . . . . ?
C16 C15 C19 C18 0.2(5) . . . . ?
C16 C17 C18 Fe3 60.8(4) . . . . ?
C16 C17 C18 C19 -0.6(6) . . . . ?
C17 C18 C19 Fe3 61.9(4) . . . . ?
C17 C18 C19 C15 0.3(5) . . . . ?
C19 C15 C16 Fe3 60.1(3) . . . . ?
C19 C15 C16 C17 -0.5(6) . . . . ?

####################################################################### 
# 
# 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_twin4
_database_code_depnum_ccdc_archive 'CCDC 1447444'
_audit_update_record             
;
2016-01-14 deposited with the CCDC.
2016-02-18 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_twin4               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: No observable reflections were seen above 48 degrees.
;
_vrf_PLAT019_twin4               
;
PROBLEM: _diffrn_measured_fraction_theta_full/_max < 1.0      0.854 Report
RESPONSE: No observable reflections were seen above 48 degrees
;
_vrf_PLAT213_twin4               
;
PROBLEM: Atom F6C             has ADP max/min Ratio .....        4.3 prolat
RESPONSE: Elongated thermal ellipsoids on the Fluorine atoms of
BARF indicated disorder. Our efforts to model this disorder suggested
continuous disorder of the CF3 groups, which did not improve the 
reliability factors whereas increasing the number of restraints
and constraints. For the final refinement, no disorder model was
preferred
;
_vrf_PLAT360_twin4               
;
PROBLEM: Short  C(sp3)-C(sp3) Bond  C6     -   C7     ...       1.31 Ang.  
RESPONSE: The data indicated significant disorder of several 
atoms including C6 and C7. Our efforts to model the disorder 
did not improve the reliability factors whereas increasing 
the number of restraints and constraints. For the final 
refinement, no disorder model was preferred
;
# end Validation Reply Form








_audit_creation_date             2015-02-23
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2014.10.22 svn.r3046 for OlexSys, GUI svn.r4928)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C44 H54 Fe3 N O3 P4 S2, C32 H12 B F24, C4 H9 O'
_chemical_formula_sum            'C80 H75 B F24 Fe3 N O4 P4 S2'
_chemical_formula_weight         1936.77
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
N N 0.0061 0.0033 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   13.352(5)
_cell_length_b                   13.623(5)
_cell_length_c                   24.074(8)
_cell_angle_alpha                92.828(5)
_cell_angle_beta                 94.410(5)
_cell_angle_gamma                99.584(5)
_cell_volume                     4296(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8323
_cell_measurement_temperature    150.15
_cell_measurement_theta_max      23.424
_cell_measurement_theta_min      2.208
_shelx_estimated_absorpt_T_max   0.944
_shelx_estimated_absorpt_T_min   0.899
_exptl_absorpt_coefficient_mu    0.723
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.
 
For component 1:
 wR2(int) was 0.0859 before and 0.0648 after correction.
 The Ratio of minimum to maximum transmission is 0.83.
 The λ/2 correction factor is Not present

Final HKLF 4 output contains 184721 reflections, Rint = 0.1148
 (43813 with I > 3sig(I), Rint = 0.0616)
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.497
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1970
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0554
_diffrn_reflns_Laue_measured_fraction_full 0.845
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       ?
_diffrn_reflns_limit_h_min       ?
_diffrn_reflns_limit_k_max       ?
_diffrn_reflns_limit_k_min       ?
_diffrn_reflns_limit_l_max       ?
_diffrn_reflns_limit_l_min       ?
_diffrn_reflns_number            ?
_diffrn_reflns_point_group_measured_fraction_full 0.845
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         23.850
_diffrn_reflns_theta_min         2.138
_diffrn_ambient_temperature      150.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.845
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9068
_reflns_number_total             13129
_reflns_special_details          
;
 Data were apparently pre-merged, so _diffrn_reflns_number
 etc. will have to be added later.
 
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.070
_refine_diff_density_min         -0.534
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1080
_refine_ls_number_reflns         13129
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0790
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1273P)²+8.0032P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2135
_refine_ls_wR_factor_ref         0.2317
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All Fe(H) groups
2.a Riding coordinates:
 Fe3(H)
2.b Secondary CH2 refined with riding coordinates:
 C6(H6A,H6B), C7(H7A,H7B), C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B),
 C2S(H2SA,H2SB)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C9(H9), C10(H10), C11(H11), C12(H12),
 C13(H13), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C21(H21), C22(H22),
  C23(H23), C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30),
 C31(H31), C2C(H2C), C4C(H4C), C6C(H6C), C10C(H10C), C12C(H12C), C14C(H14C),
 C18C(H18C), C20C(H20C), C22C(H22C), C26C(H26C), C28C(H28C), C30C(H30C),
 C4S(H4S)
2.d Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,H36C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C1S(H1SA,H1SB,H1SC), C5S(H5SA,
 H5SB,H5SC)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.31068(7) 0.17319(6) 0.38755(3) 0.0360(3) Uani 1 1 d . . . . .
Fe2 Fe 0.30969(7) 0.00613(7) 0.19876(4) 0.0405(3) Uani 1 1 d . . . . .
Fe3 Fe 0.44697(8) -0.02760(8) 0.13516(4) 0.0485(3) Uani 1 1 d . . . . .
H H 0.3190 -0.0864 0.1186 0.073 Uiso 1 1 d R . . . .
S1 S 0.42402(15) 0.12745(14) 0.16421(9) 0.0586(5) Uani 1 1 d . . . . .
S2 S 0.44936(13) -0.06020(14) 0.22646(7) 0.0482(4) Uani 1 1 d . . . . .
P1 P 0.26736(13) 0.02245(12) 0.41226(7) 0.0399(4) Uani 1 1 d . . . . .
P2 P 0.14901(13) 0.17796(12) 0.37436(7) 0.0382(4) Uani 1 1 d . . . . .
P3 P 0.17970(14) 0.05987(15) 0.15277(7) 0.0454(5) Uani 1 1 d . . . . .
P4 P 0.42745(17) -0.19430(17) 0.11450(9) 0.0601(6) Uani 1 1 d . . . . .
O1 O 0.1641(5) -0.1652(5) 0.2233(2) 0.0757(16) Uani 1 1 d . . . . .
O2 O 0.6629(5) -0.0040(5) 0.1188(3) 0.097(2) Uani 1 1 d . . . . .
O3 O 0.3909(6) 0.0136(6) 0.0193(2) 0.102(2) Uani 1 1 d . . . . .
N1 N 0.3010(4) 0.0802(4) 0.2686(2) 0.0464(14) Uani 1 1 d . . . . .
C1 C 0.3570(6) 0.2809(6) 0.4538(3) 0.0526(19) Uani 1 1 d . . . . .
H1 H 0.3163 0.2955 0.4828 0.063 Uiso 1 1 calc R . . . .
C2 C 0.3638(5) 0.3271(5) 0.4031(3) 0.0487(18) Uani 1 1 d . . . . .
H2 H 0.3276 0.3780 0.3916 0.058 Uiso 1 1 calc R . . . .
C3 C 0.4322(5) 0.2858(5) 0.3726(3) 0.0452(17) Uani 1 1 d . . . . .
H3 H 0.4510 0.3044 0.3368 0.054 Uiso 1 1 calc R . . . .
C4 C 0.4693(5) 0.2121(5) 0.4031(3) 0.0474(17) Uani 1 1 d . . . . .
H4 H 0.5169 0.1720 0.3920 0.057 Uiso 1 1 calc R . . . .
C5 C 0.4214(6) 0.2094(6) 0.4538(3) 0.056(2) Uani 1 1 d . . . . .
H5 H 0.4312 0.1664 0.4828 0.067 Uiso 1 1 calc R . . . .
C6 C 0.1361(6) -0.0238(8) 0.3808(5) 0.096(3) Uani 1 1 d . . . . .
H6A H 0.1391 -0.0703 0.3483 0.115 Uiso 1 1 calc R . . . .
H6B H 0.0972 -0.0619 0.4085 0.115 Uiso 1 1 calc R . . . .
C7 C 0.0872(9) 0.0468(5) 0.3646(4) 0.087(3) Uani 1 1 d . . . . .
H7A H 0.0238 0.0403 0.3839 0.105 Uiso 1 1 calc R . . . .
H7B H 0.0665 0.0327 0.3242 0.105 Uiso 1 1 calc R . . . .
C8 C 0.3461(5) -0.0686(5) 0.3914(3) 0.0446(17) Uani 1 1 d . . . . .
C9 C 0.4460(6) -0.0552(6) 0.4121(3) 0.059(2) Uani 1 1 d . . . . .
H9 H 0.4726 0.0002 0.4376 0.070 Uiso 1 1 calc R . . . .
C10 C 0.5090(6) -0.1215(7) 0.3966(4) 0.067(2) Uani 1 1 d . . . . .
H10 H 0.5785 -0.1103 0.4111 0.081 Uiso 1 1 calc R . . . .
C11 C 0.4726(7) -0.2014(7) 0.3614(4) 0.070(2) Uani 1 1 d . . . . .
H11 H 0.5154 -0.2476 0.3517 0.084 Uiso 1 1 calc R . . . .
C12 C 0.3738(8) -0.2152(7) 0.3398(4) 0.073(2) Uani 1 1 d . . . . .
H12 H 0.3482 -0.2712 0.3146 0.088 Uiso 1 1 calc R . . . .
C13 C 0.3097(6) -0.1496(6) 0.3537(3) 0.0573(19) Uani 1 1 d . . . . .
H13 H 0.2412 -0.1599 0.3377 0.069 Uiso 1 1 calc R . . . .
C14 C 0.2566(5) 0.0000(5) 0.4872(3) 0.0474(17) Uani 1 1 d . . . . .
C15 C 0.2831(7) -0.0845(6) 0.5105(4) 0.072(3) Uani 1 1 d . . . . .
H15 H 0.3096 -0.1321 0.4883 0.087 Uiso 1 1 calc R . . . .
C16 C 0.2702(7) -0.0988(7) 0.5670(4) 0.077(3) Uani 1 1 d . . . . .
H16 H 0.2904 -0.1553 0.5833 0.093 Uiso 1 1 calc R . . . .
C17 C 0.2288(6) -0.0323(7) 0.5991(4) 0.071(2) Uani 1 1 d . . . . .
H17 H 0.2183 -0.0442 0.6370 0.085 Uiso 1 1 calc R . . . .
C18 C 0.2030(6) 0.0511(6) 0.5767(3) 0.059(2) Uani 1 1 d . . . . .
H18 H 0.1743 0.0972 0.5988 0.071 Uiso 1 1 calc R . . . .
C19 C 0.2190(5) 0.0684(6) 0.5207(3) 0.0502(18) Uani 1 1 d . . . . .
H19 H 0.2038 0.1280 0.5056 0.060 Uiso 1 1 calc R . . . .
C20 C 0.0871(5) 0.2374(5) 0.4290(3) 0.0450(17) Uani 1 1 d . . . . .
C21 C 0.0205(7) 0.1873(8) 0.4640(5) 0.090(3) Uani 1 1 d . . . . .
H21 H 0.0018 0.1168 0.4597 0.108 Uiso 1 1 calc R . . . .
C22 C -0.0198(9) 0.2425(15) 0.5065(5) 0.123(6) Uani 1 1 d . . . . .
H22 H -0.0645 0.2078 0.5305 0.148 Uiso 1 1 calc R . . . .
C23 C 0.0037(10) 0.3403(14) 0.5130(4) 0.116(5) Uani 1 1 d . . . . .
H23 H -0.0265 0.3753 0.5405 0.140 Uiso 1 1 calc R . . . .
C24 C 0.0709(7) 0.3914(9) 0.4807(5) 0.093(3) Uani 1 1 d . . . . .
H24 H 0.0919 0.4614 0.4873 0.112 Uiso 1 1 calc R . . . .
C25 C 0.1088(6) 0.3398(6) 0.4374(3) 0.064(2) Uani 1 1 d . . . . .
H25 H 0.1510 0.3767 0.4130 0.076 Uiso 1 1 calc R . . . .
C26 C 0.1011(5) 0.2378(5) 0.3133(3) 0.0447(17) Uani 1 1 d . . . . .
C27 C -0.0009(6) 0.2185(6) 0.2952(3) 0.0562(19) Uani 1 1 d . . . . .
H27 H -0.0476 0.1743 0.3140 0.067 Uiso 1 1 calc R . . . .
C28 C -0.0348(7) 0.2661(6) 0.2481(3) 0.062(2) Uani 1 1 d . . . . .
H28 H -0.1044 0.2509 0.2340 0.074 Uiso 1 1 calc R . . . .
C29 C 0.0304(7) 0.3325(6) 0.2229(3) 0.063(2) Uani 1 1 d . . . . .
H29 H 0.0057 0.3655 0.1922 0.075 Uiso 1 1 calc R . . . .
C30 C 0.1309(7) 0.3528(6) 0.2409(3) 0.063(2) Uani 1 1 d . . . . .
H30 H 0.1759 0.4000 0.2229 0.075 Uiso 1 1 calc R . . . .
C31 C 0.1683(6) 0.3042(5) 0.2859(3) 0.0547(19) Uani 1 1 d . . . . .
H31 H 0.2391 0.3166 0.2977 0.066 Uiso 1 1 calc R . . . .
C32 C 0.3038(5) 0.1177(5) 0.3137(3) 0.0417(16) Uani 1 1 d . . . . .
C33 C 0.2244(6) -0.1003(6) 0.2130(3) 0.0532(19) Uani 1 1 d . . . . .
C34 C 0.1307(7) -0.0125(8) 0.0869(3) 0.079(3) Uani 1 1 d . . . . .
H34A H 0.1819 -0.0017 0.0598 0.118 Uiso 1 1 calc GR . . . .
H34B H 0.0681 0.0092 0.0721 0.118 Uiso 1 1 calc GR . . . .
H34C H 0.1161 -0.0836 0.0938 0.118 Uiso 1 1 calc GR . . . .
C35 C 0.0677(6) 0.0524(7) 0.1905(3) 0.062(2) Uani 1 1 d . . . . .
H35A H 0.0499 -0.0151 0.2032 0.094 Uiso 1 1 calc GR . . . .
H35B H 0.0110 0.0675 0.1660 0.094 Uiso 1 1 calc GR . . . .
H35C H 0.0813 0.1006 0.2229 0.094 Uiso 1 1 calc GR . . . .
C36 C 0.2011(7) 0.1874(7) 0.1328(4) 0.076(3) Uani 1 1 d . . . . .
H36A H 0.2182 0.2327 0.1663 0.115 Uiso 1 1 calc GR . . . .
H36B H 0.1391 0.2015 0.1125 0.115 Uiso 1 1 calc GR . . . .
H36C H 0.2575 0.1970 0.1088 0.115 Uiso 1 1 calc GR . . . .
C37 C 0.5167(7) 0.1854(7) 0.2181(5) 0.092(3) Uani 1 1 d . . . . .
H37A H 0.5572 0.2443 0.2032 0.110 Uiso 1 1 calc R . . . .
H37B H 0.4802 0.2101 0.2487 0.110 Uiso 1 1 calc R . . . .
C38 C 0.5916(7) 0.1212(8) 0.2434(5) 0.096(3) Uani 1 1 d . . . . .
H38A H 0.6306 0.0983 0.2134 0.116 Uiso 1 1 calc R . . . .
H38B H 0.6408 0.1634 0.2712 0.116 Uiso 1 1 calc R . . . .
C39 C 0.5405(6) 0.0307(7) 0.2713(3) 0.068(2) Uani 1 1 d . . . . .
H39A H 0.5046 0.0544 0.3025 0.082 Uiso 1 1 calc R . . . .
H39B H 0.5943 -0.0038 0.2876 0.082 Uiso 1 1 calc R . . . .
C40 C 0.5789(7) -0.0125(7) 0.1256(4) 0.075(3) Uani 1 1 d . . . . .
C41 C 0.4126(7) -0.0043(7) 0.0642(4) 0.073(3) Uani 1 1 d . . . . .
C42 C 0.5434(7) -0.2466(7) 0.1279(6) 0.109(4) Uani 1 1 d . . . . .
H42A H 0.5993 -0.2071 0.1105 0.164 Uiso 1 1 calc GR . . . .
H42B H 0.5323 -0.3157 0.1122 0.164 Uiso 1 1 calc GR . . . .
H42C H 0.5608 -0.2451 0.1683 0.164 Uiso 1 1 calc GR . . . .
C43 C 0.3757(13) -0.2365(11) 0.0447(5) 0.152(6) Uani 1 1 d . . . . .
H43A H 0.3094 -0.2156 0.0374 0.228 Uiso 1 1 calc GR . . . .
H43B H 0.3670 -0.3095 0.0406 0.228 Uiso 1 1 calc GR . . . .
H43C H 0.4224 -0.2076 0.0181 0.228 Uiso 1 1 calc GR . . . .
C44 C 0.3378(9) -0.2723(7) 0.1538(5) 0.101(4) Uani 1 1 d . . . . .
H44A H 0.3595 -0.2611 0.1938 0.152 Uiso 1 1 calc GR . . . .
H44B H 0.3359 -0.3426 0.1422 0.152 Uiso 1 1 calc GR . . . .
H44C H 0.2697 -0.2552 0.1467 0.152 Uiso 1 1 calc GR . . . .
B1 B 0.7902(5) 0.5330(5) 0.1713(3) 0.0319(15) Uani 1 1 d . . . . .
C1C C 0.8076(4) 0.6537(4) 0.1622(2) 0.0313(13) Uani 1 1 d . . . . .
C2C C 0.8089(4) 0.7238(4) 0.2066(2) 0.0339(14) Uani 1 1 d . . . . .
H2C H 0.8036 0.7011 0.2431 0.041 Uiso 1 1 calc R . . . .
C3C C 0.8178(4) 0.8250(4) 0.1997(3) 0.0329(14) Uani 1 1 d . . . . .
C4C C 0.8278(5) 0.8625(5) 0.1475(3) 0.0382(15) Uani 1 1 d . . . . .
H4C H 0.8353 0.9320 0.1427 0.046 Uiso 1 1 calc R . . . .
C5C C 0.8265(4) 0.7937(4) 0.1026(2) 0.0329(14) Uani 1 1 d . . . . .
C6C C 0.8159(4) 0.6918(4) 0.1095(2) 0.0302(13) Uani 1 1 d . . . . .
H6C H 0.8142 0.6471 0.0778 0.036 Uiso 1 1 calc R . . . .
C7C C 0.8170(6) 0.8951(5) 0.2492(3) 0.0493(18) Uani 1 1 d . . . . .
F1C F 0.8909(4) 0.8903(4) 0.2886(2) 0.0864(16) Uani 1 1 d . . . . .
F2C F 0.8256(5) 0.9899(3) 0.2390(2) 0.0846(16) Uani 1 1 d . . . . .
F3C F 0.7312(4) 0.8726(4) 0.2753(2) 0.0901(17) Uani 1 1 d . . . . .
C8C C 0.8333(6) 0.8307(5) 0.0454(3) 0.0453(17) Uani 1 1 d . . . . .
F4C F 0.8647(5) 0.9276(4) 0.04467(19) 0.0939(18) Uani 1 1 d . . . . .
F5C F 0.7463(5) 0.8195(5) 0.0166(2) 0.118(2) Uani 1 1 d . . . . .
F6C F 0.8919(7) 0.7893(6) 0.0159(3) 0.170(4) Uani 1 1 d . . . . .
C9C C 0.6654(5) 0.4983(4) 0.1629(3) 0.0356(14) Uani 1 1 d . . . . .
C10C C 0.6047(5) 0.5186(5) 0.2060(3) 0.0432(16) Uani 1 1 d . . . . .
H10C H 0.6370 0.5487 0.2406 0.052 Uiso 1 1 calc R . . . .
C11C C 0.4990(5) 0.4959(6) 0.1991(3) 0.0535(19) Uani 1 1 d . . . . .
C12C C 0.4491(6) 0.4513(6) 0.1493(4) 0.060(2) Uani 1 1 d . . . . .
H12C H 0.3770 0.4330 0.1453 0.072 Uiso 1 1 calc R . . . .
C13C C 0.5048(6) 0.4344(5) 0.1070(3) 0.057(2) Uani 1 1 d . . . . .
C14C C 0.6118(5) 0.4560(5) 0.1126(3) 0.0426(16) Uani 1 1 d . . . . .
H14C H 0.6485 0.4417 0.0818 0.051 Uiso 1 1 calc R . . . .
C15C C 0.4402(7) 0.5175(8) 0.2477(5) 0.077(3) Uani 1 1 d . . . . .
F7C F 0.4830(6) 0.6013(7) 0.2779(4) 0.146(3) Uani 1 1 d . . . . .
F8C F 0.4326(8) 0.4519(8) 0.2824(4) 0.201(5) Uani 1 1 d . . . . .
F9C F 0.3498(4) 0.5360(6) 0.2339(3) 0.125(2) Uani 1 1 d . . . . .
C16C C 0.4544(8) 0.3813(9) 0.0506(4) 0.100(4) Uani 1 1 d . . . . .
F10C F 0.3682(5) 0.4121(10) 0.0406(3) 0.220(6) Uani 1 1 d . . . . .
F11C F 0.4411(6) 0.2815(5) 0.0517(3) 0.138(3) Uani 1 1 d . . . . .
F12C F 0.5042(4) 0.3990(4) 0.0084(2) 0.0878(16) Uani 1 1 d . . . . .
C17C C 0.8525(4) 0.4716(4) 0.1292(2) 0.0326(14) Uani 1 1 d . . . . .
C18C C 0.8227(5) 0.3686(5) 0.1147(2) 0.0384(15) Uani 1 1 d . . . . .
H18C H 0.7598 0.3353 0.1259 0.046 Uiso 1 1 calc R . . . .
C19C C 0.8821(6) 0.3143(5) 0.0846(3) 0.0460(17) Uani 1 1 d . . . . .
C20C C 0.9731(6) 0.3573(5) 0.0696(3) 0.0462(17) Uani 1 1 d . . . . .
H20C H 1.0135 0.3192 0.0495 0.055 Uiso 1 1 calc R . . . .
C21C C 1.0083(5) 0.4592(5) 0.0838(2) 0.0382(15) Uani 1 1 d . . . . .
C22C C 0.9481(4) 0.5135(4) 0.1123(2) 0.0315(14) Uani 1 1 d . . . . .
H22C H 0.9722 0.5826 0.1209 0.038 Uiso 1 1 calc R . . . .
C23C C 0.8463(9) 0.2034(6) 0.0729(4) 0.076(3) Uani 1 1 d . . . . .
F13C F 0.7483(5) 0.1774(4) 0.0670(3) 0.114(2) Uani 1 1 d . . . . .
F14C F 0.8725(8) 0.1739(6) 0.0248(4) 0.203(5) Uani 1 1 d . . . . .
F15C F 0.8766(7) 0.1508(4) 0.1109(4) 0.196(5) Uani 1 1 d . . . . .
C24C C 1.1118(6) 0.5076(6) 0.0703(3) 0.0530(19) Uani 1 1 d . . . . .
F16C F 1.1418(4) 0.4674(4) 0.02359(19) 0.0859(16) Uani 1 1 d . . . . .
F17C F 1.1835(3) 0.4982(4) 0.11021(19) 0.0776(14) Uani 1 1 d . . . . .
F18C F 1.1191(3) 0.6043(4) 0.0624(2) 0.0772(14) Uani 1 1 d . . . . .
C25C C 0.8365(4) 0.5121(4) 0.2337(2) 0.0291(13) Uani 1 1 d . . . . .
C26C C 0.7905(5) 0.4399(4) 0.2672(2) 0.0377(15) Uani 1 1 d . . . . .
H26C H 0.7256 0.4024 0.2545 0.045 Uiso 1 1 calc R . . . .
C27C C 0.8365(5) 0.4206(4) 0.3190(2) 0.0358(14) Uani 1 1 d . . . . .
C28C C 0.9321(5) 0.4707(5) 0.3386(2) 0.0388(15) Uani 1 1 d . . . . .
H28C H 0.9640 0.4566 0.3732 0.047 Uiso 1 1 calc R . . . .
C29C C 0.9808(4) 0.5430(4) 0.3057(2) 0.0347(14) Uani 1 1 d . . . . .
C30C C 0.9333(4) 0.5629(4) 0.2550(2) 0.0302(13) Uani 1 1 d . . . . .
H30C H 0.9679 0.6129 0.2339 0.036 Uiso 1 1 calc R . . . .
C31C C 0.7813(6) 0.3412(6) 0.3515(3) 0.0542(19) Uani 1 1 d . . . . .
F19C F 0.6831(3) 0.3444(4) 0.35356(19) 0.0720(13) Uani 1 1 d . . . . .
F20C F 0.7849(4) 0.2492(3) 0.3305(2) 0.0714(13) Uani 1 1 d . . . . .
F21C F 0.8223(4) 0.3442(4) 0.40476(18) 0.0914(18) Uani 1 1 d . . . . .
C32C C 1.0830(5) 0.6019(5) 0.3251(3) 0.0474(17) Uani 1 1 d . . . . .
F22C F 1.1317(4) 0.5611(4) 0.3652(2) 0.101(2) Uani 1 1 d . . . . .
F23C F 1.0753(4) 0.6917(4) 0.3472(2) 0.0952(17) Uani 1 1 d . . . . .
F24C F 1.1447(3) 0.6194(4) 0.28520(18) 0.0717(13) Uani 1 1 d . . . . .
O3S O 0.3000(6) 0.4674(6) 0.5506(4) 0.114(3) Uani 1 1 d . . . . .
C1S C 0.3146(12) 0.5970(11) 0.4802(6) 0.146(6) Uani 1 1 d . . . . .
H1SA H 0.3652 0.6394 0.4605 0.219 Uiso 1 1 calc GR . . . .
H1SB H 0.2721 0.6384 0.4987 0.219 Uiso 1 1 calc GR . . . .
H1SC H 0.2716 0.5483 0.4534 0.219 Uiso 1 1 calc GR . . . .
C2S C 0.3705(9) 0.5410(10) 0.5248(5) 0.115(4) Uani 1 1 d . . . . .
H2SA H 0.4209 0.5073 0.5068 0.137 Uiso 1 1 calc R . . . .
H2SB H 0.4079 0.5901 0.5540 0.137 Uiso 1 1 calc R . . . .
C4S C 0.3442(10) 0.4178(10) 0.5969(5) 0.108(4) Uani 1 1 d . . . . .
H4S H 0.4141 0.4306 0.6106 0.130 Uiso 1 1 calc R . . . .
C5S C 0.2628(12) 0.3435(10) 0.6197(6) 0.135(5) Uani 1 1 d . . . . .
H5SA H 0.2089 0.3780 0.6322 0.203 Uiso 1 1 calc GR . . . .
H5SB H 0.2930 0.3127 0.6514 0.203 Uiso 1 1 calc GR . . . .
H5SC H 0.2338 0.2919 0.5905 0.203 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 P1 2.1642(19) . ?
Fe1 P2 2.170(2) . ?
Fe1 C1 2.096(7) . ?
Fe1 C2 2.103(7) . ?
Fe1 C3 2.105(6) . ?
Fe1 C4 2.095(7) . ?
Fe1 C5 2.071(6) . ?
Fe1 C32 1.886(7) . ?
Fe2 Fe3 2.5609(15) . ?
Fe2 H 2.2748 . ?
Fe2 S1 2.290(2) . ?
Fe2 S2 2.273(2) . ?
Fe2 P3 2.232(2) . ?
Fe2 N1 1.939(6) . ?
Fe2 C33 1.754(8) . ?
Fe3 H 1.7689 . ?
Fe3 S1 2.269(2) . ?
Fe3 S2 2.263(2) . ?
Fe3 P4 2.268(3) . ?
Fe3 C40 1.773(10) . ?
Fe3 C41 1.791(9) . ?
S1 C37 1.779(11) . ?
S2 C39 1.829(8) . ?
P1 C6 1.850(8) . ?
P1 C8 1.830(7) . ?
P1 C14 1.856(7) . ?
P2 C7 1.834(7) . ?
P2 C20 1.832(7) . ?
P2 C26 1.838(6) . ?
P3 C34 1.840(8) . ?
P3 C35 1.799(7) . ?
P3 C36 1.808(9) . ?
P4 C42 1.822(9) . ?
P4 C43 1.795(11) . ?
P4 C44 1.819(10) . ?
O1 C33 1.143(8) . ?
O2 C40 1.134(10) . ?
O3 C41 1.147(9) . ?
N1 C32 1.173(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.402(10) . ?
C1 C5 1.402(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.386(10) . ?
C3 H3 0.9500 . ?
C3 C4 1.405(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.419(10) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.309(12) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.367(10) . ?
C8 C13 1.390(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.390(11) . ?
C10 H10 0.9500 . ?
C10 C11 1.345(12) . ?
C11 H11 0.9500 . ?
C11 C12 1.359(12) . ?
C12 H12 0.9500 . ?
C12 C13 1.383(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.390(10) . ?
C14 C19 1.384(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.404(12) . ?
C16 H16 0.9500 . ?
C16 C17 1.374(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.365(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.406(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.393(11) . ?
C20 C25 1.377(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.428(17) . ?
C22 H22 0.9500 . ?
C22 C23 1.315(19) . ?
C23 H23 0.9500 . ?
C23 C24 1.361(17) . ?
C24 H24 0.9500 . ?
C24 C25 1.400(12) . ?
C25 H25 0.9500 . ?
C26 C27 1.376(10) . ?
C26 C31 1.393(10) . ?
C27 H27 0.9500 . ?
C27 C28 1.416(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.348(12) . ?
C29 H29 0.9500 . ?
C29 C30 1.355(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(10) . ?
C31 H31 0.9500 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.545(13) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.519(13) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
B1 C1C 1.650(9) . ?
B1 C9C 1.649(9) . ?
B1 C17C 1.642(9) . ?
B1 C25C 1.636(8) . ?
C1C C2C 1.396(8) . ?
C1C C6C 1.399(8) . ?
C2C H2C 0.9500 . ?
C2C C3C 1.383(8) . ?
C3C C4C 1.387(8) . ?
C3C C7C 1.490(9) . ?
C4C H4C 0.9500 . ?
C4C C5C 1.393(9) . ?
C5C C6C 1.392(8) . ?
C5C C8C 1.493(9) . ?
C6C H6C 0.9500 . ?
C7C F1C 1.329(8) . ?
C7C F2C 1.314(8) . ?
C7C F3C 1.347(8) . ?
C8C F4C 1.318(8) . ?
C8C F5C 1.288(8) . ?
C8C F6C 1.275(8) . ?
C9C C10C 1.408(9) . ?
C9C C14C 1.404(9) . ?
C10C H10C 0.9500 . ?
C10C C11C 1.390(9) . ?
C11C C12C 1.386(11) . ?
C11C C15C 1.500(12) . ?
C12C H12C 0.9500 . ?
C12C C13C 1.338(11) . ?
C13C C14C 1.404(10) . ?
C13C C16C 1.556(12) . ?
C14C H14C 0.9500 . ?
C15C F7C 1.340(12) . ?
C15C F8C 1.251(10) . ?
C15C F9C 1.296(10) . ?
C16C F10C 1.299(13) . ?
C16C F11C 1.343(13) . ?
C16C F12C 1.268(12) . ?
C17C C18C 1.411(8) . ?
C17C C22C 1.407(8) . ?
C18C H18C 0.9500 . ?
C18C C19C 1.391(9) . ?
C19C C20C 1.343(10) . ?
C19C C23C 1.512(10) . ?
C20C H20C 0.9500 . ?
C20C C21C 1.406(9) . ?
C21C C22C 1.377(9) . ?
C21C C24C 1.495(10) . ?
C22C H22C 0.9500 . ?
C23C F13C 1.292(11) . ?
C23C F14C 1.300(11) . ?
C23C F15C 1.272(10) . ?
C24C F16C 1.345(8) . ?
C24C F17C 1.329(8) . ?
C24C F18C 1.329(9) . ?
C25C C26C 1.397(8) . ?
C25C C30C 1.406(8) . ?
C26C H26C 0.9500 . ?
C26C C27C 1.404(8) . ?
C27C C28C 1.379(8) . ?
C27C C31C 1.494(9) . ?
C28C H28C 0.9500 . ?
C28C C29C 1.401(8) . ?
C29C C30C 1.389(8) . ?
C29C C32C 1.492(9) . ?
C30C H30C 0.9500 . ?
C31C F19C 1.323(9) . ?
C31C F20C 1.338(9) . ?
C31C F21C 1.350(8) . ?
C32C F22C 1.318(8) . ?
C32C F23C 1.333(9) . ?
C32C F24C 1.318(8) . ?
O3S C2S 1.455(14) . ?
O3S C4S 1.467(13) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
C1S C2S 1.561(17) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C4S H4S 0.9500 . ?
C4S C5S 1.513(18) . ?
C5S H5SA 0.9800 . ?
C5S H5SB 0.9800 . ?
C5S H5SC 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Fe1 P2 87.01(7) . . ?
C1 Fe1 P1 114.9(2) . . ?
C1 Fe1 P2 101.8(2) . . ?
C1 Fe1 C2 39.0(3) . . ?
C1 Fe1 C3 65.2(3) . . ?
C2 Fe1 P1 153.9(2) . . ?
C2 Fe1 P2 98.3(2) . . ?
C2 Fe1 C3 38.5(3) . . ?
C3 Fe1 P1 145.9(2) . . ?
C3 Fe1 P2 127.0(2) . . ?
C4 Fe1 P1 107.6(2) . . ?
C4 Fe1 P2 163.9(2) . . ?
C4 Fe1 C1 66.3(3) . . ?
C4 Fe1 C2 65.6(3) . . ?
C4 Fe1 C3 39.1(3) . . ?
C5 Fe1 P1 92.8(2) . . ?
C5 Fe1 P2 135.4(2) . . ?
C5 Fe1 C1 39.3(3) . . ?
C5 Fe1 C2 65.6(3) . . ?
C5 Fe1 C3 65.6(3) . . ?
C5 Fe1 C4 39.8(3) . . ?
C32 Fe1 P1 87.0(2) . . ?
C32 Fe1 P2 88.1(2) . . ?
C32 Fe1 C1 156.1(3) . . ?
C32 Fe1 C2 118.6(3) . . ?
C32 Fe1 C3 91.5(3) . . ?
C32 Fe1 C4 99.2(3) . . ?
C32 Fe1 C5 136.5(3) . . ?
H Fe2 Fe3 42.4 . . ?
H Fe2 S1 86.3 . . ?
S1 Fe2 Fe3 55.43(6) . . ?
S2 Fe2 Fe3 55.43(6) . . ?
S2 Fe2 H 82.0 . . ?
S2 Fe2 S1 84.88(8) . . ?
P3 Fe2 Fe3 112.60(6) . . ?
P3 Fe2 H 85.8 . . ?
P3 Fe2 S1 90.99(8) . . ?
P3 Fe2 S2 167.34(8) . . ?
N1 Fe2 Fe3 138.24(18) . . ?
N1 Fe2 H 177.7 . . ?
N1 Fe2 S1 95.59(18) . . ?
N1 Fe2 S2 96.94(17) . . ?
N1 Fe2 P3 95.37(18) . . ?
C33 Fe2 Fe3 114.7(3) . . ?
C33 Fe2 H 82.4 . . ?
C33 Fe2 S1 168.7(3) . . ?
C33 Fe2 S2 93.4(2) . . ?
C33 Fe2 P3 88.3(2) . . ?
C33 Fe2 N1 95.7(3) . . ?
Fe2 Fe3 H 60.1 . . ?
S1 Fe3 Fe2 56.22(6) . . ?
S1 Fe3 H 100.6 . . ?
S2 Fe3 Fe2 55.83(5) . . ?
S2 Fe3 H 94.7 . . ?
S2 Fe3 S1 85.62(8) . . ?
S2 Fe3 P4 87.98(8) . . ?
P4 Fe3 Fe2 108.64(7) . . ?
P4 Fe3 H 65.8 . . ?
P4 Fe3 S1 164.41(9) . . ?
C40 Fe3 Fe2 147.0(3) . . ?
C40 Fe3 H 152.1 . . ?
C40 Fe3 S1 103.8(3) . . ?
C40 Fe3 S2 100.6(3) . . ?
C40 Fe3 P4 91.4(3) . . ?
C40 Fe3 C41 93.3(4) . . ?
C41 Fe3 Fe2 111.3(2) . . ?
C41 Fe3 H 72.8 . . ?
C41 Fe3 S1 90.8(3) . . ?
C41 Fe3 S2 166.1(3) . . ?
C41 Fe3 P4 92.1(3) . . ?
Fe3 S1 Fe2 68.35(7) . . ?
C37 S1 Fe2 110.5(3) . . ?
C37 S1 Fe3 113.4(3) . . ?
Fe3 S2 Fe2 68.74(6) . . ?
C39 S2 Fe2 110.5(3) . . ?
C39 S2 Fe3 113.1(3) . . ?
C6 P1 Fe1 107.2(4) . . ?
C6 P1 C14 102.5(5) . . ?
C8 P1 Fe1 116.9(2) . . ?
C8 P1 C6 107.2(4) . . ?
C8 P1 C14 102.0(3) . . ?
C14 P1 Fe1 119.6(2) . . ?
C7 P2 Fe1 104.9(4) . . ?
C7 P2 C26 105.2(4) . . ?
C20 P2 Fe1 119.0(2) . . ?
C20 P2 C7 107.6(4) . . ?
C20 P2 C26 99.7(3) . . ?
C26 P2 Fe1 119.4(2) . . ?
C34 P3 Fe2 114.5(3) . . ?
C35 P3 Fe2 113.8(3) . . ?
C35 P3 C34 102.5(4) . . ?
C35 P3 C36 103.5(4) . . ?
C36 P3 Fe2 117.3(3) . . ?
C36 P3 C34 103.5(5) . . ?
C42 P4 Fe3 114.2(3) . . ?
C43 P4 Fe3 115.8(5) . . ?
C43 P4 C42 107.2(6) . . ?
C43 P4 C44 99.8(7) . . ?
C44 P4 Fe3 116.0(3) . . ?
C44 P4 C42 102.0(5) . . ?
C32 N1 Fe2 171.5(6) . . ?
Fe1 C1 H1 125.2 . . ?
C2 C1 Fe1 70.8(4) . . ?
C2 C1 H1 126.3 . . ?
C2 C1 C5 107.4(7) . . ?
C5 C1 Fe1 69.4(4) . . ?
C5 C1 H1 126.3 . . ?
Fe1 C2 H2 124.8 . . ?
C1 C2 Fe1 70.2(4) . . ?
C1 C2 H2 125.7 . . ?
C3 C2 Fe1 70.8(4) . . ?
C3 C2 C1 108.5(7) . . ?
C3 C2 H2 125.7 . . ?
Fe1 C3 H3 125.3 . . ?
C2 C3 Fe1 70.7(4) . . ?
C2 C3 H3 125.4 . . ?
C2 C3 C4 109.1(6) . . ?
C4 C3 Fe1 70.1(4) . . ?
C4 C3 H3 125.4 . . ?
Fe1 C4 H4 124.8 . . ?
C3 C4 Fe1 70.8(4) . . ?
C3 C4 H4 126.8 . . ?
C3 C4 C5 106.4(7) . . ?
C5 C4 Fe1 69.2(4) . . ?
C5 C4 H4 126.8 . . ?
Fe1 C5 H5 123.6 . . ?
C1 C5 Fe1 71.3(4) . . ?
C1 C5 C4 108.6(6) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 Fe1 71.0(4) . . ?
C4 C5 H5 125.7 . . ?
P1 C6 H6A 108.8 . . ?
P1 C6 H6B 108.8 . . ?
H6A C6 H6B 107.7 . . ?
C7 C6 P1 113.9(8) . . ?
C7 C6 H6A 108.8 . . ?
C7 C6 H6B 108.8 . . ?
P2 C7 H7A 107.3 . . ?
P2 C7 H7B 107.3 . . ?
C6 C7 P2 120.2(8) . . ?
C6 C7 H7A 107.3 . . ?
C6 C7 H7B 107.3 . . ?
H7A C7 H7B 106.9 . . ?
C9 C8 P1 119.1(6) . . ?
C9 C8 C13 118.1(7) . . ?
C13 C8 P1 122.8(5) . . ?
C8 C9 H9 119.5 . . ?
C8 C9 C10 121.0(8) . . ?
C10 C9 H9 119.5 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.6(8) . . ?
C11 C10 H10 119.7 . . ?
C10 C11 H11 120.4 . . ?
C10 C11 C12 119.2(8) . . ?
C12 C11 H11 120.4 . . ?
C11 C12 H12 119.2 . . ?
C11 C12 C13 121.5(8) . . ?
C13 C12 H12 119.2 . . ?
C8 C13 H13 120.2 . . ?
C12 C13 C8 119.5(8) . . ?
C12 C13 H13 120.2 . . ?
C15 C14 P1 122.1(6) . . ?
C19 C14 P1 119.0(5) . . ?
C19 C14 C15 118.9(7) . . ?
C14 C15 H15 120.3 . . ?
C14 C15 C16 119.4(8) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.0(8) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(8) . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.1 . . ?
C17 C18 C19 119.7(8) . . ?
C19 C18 H18 120.1 . . ?
C14 C19 C18 120.9(7) . . ?
C14 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 P2 125.2(7) . . ?
C25 C20 P2 118.3(5) . . ?
C25 C20 C21 116.5(8) . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.7(11) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.2 . . ?
C23 C22 C21 121.6(11) . . ?
C23 C22 H22 119.2 . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.3(12) . . ?
C24 C23 H23 119.8 . . ?
C23 C24 H24 120.4 . . ?
C23 C24 C25 119.3(11) . . ?
C25 C24 H24 120.4 . . ?
C20 C25 C24 122.5(9) . . ?
C20 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C27 C26 P2 120.4(6) . . ?
C27 C26 C31 119.9(6) . . ?
C31 C26 P2 119.7(5) . . ?
C26 C27 H27 120.7 . . ?
C26 C27 C28 118.7(8) . . ?
C28 C27 H27 120.7 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.8(8) . . ?
C29 C28 H28 119.6 . . ?
C28 C29 H29 119.6 . . ?
C28 C29 C30 120.9(7) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.9 . . ?
C29 C30 C31 120.1(8) . . ?
C31 C30 H30 119.9 . . ?
C26 C31 C30 119.5(7) . . ?
C26 C31 H31 120.2 . . ?
C30 C31 H31 120.2 . . ?
N1 C32 Fe1 177.6(6) . . ?
O1 C33 Fe2 175.1(7) . . ?
P3 C34 H34A 109.5 . . ?
P3 C34 H34B 109.5 . . ?
P3 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
P3 C35 H35A 109.5 . . ?
P3 C35 H35B 109.5 . . ?
P3 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
P3 C36 H36A 109.5 . . ?
P3 C36 H36B 109.5 . . ?
P3 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
S1 C37 H37A 108.0 . . ?
S1 C37 H37B 108.0 . . ?
H37A C37 H37B 107.2 . . ?
C38 C37 S1 117.3(7) . . ?
C38 C37 H37A 108.0 . . ?
C38 C37 H37B 108.0 . . ?
C37 C38 H38A 108.7 . . ?
C37 C38 H38B 108.7 . . ?
H38A C38 H38B 107.6 . . ?
C39 C38 C37 114.0(8) . . ?
C39 C38 H38A 108.7 . . ?
C39 C38 H38B 108.7 . . ?
S2 C39 H39A 108.3 . . ?
S2 C39 H39B 108.3 . . ?
C38 C39 S2 116.1(6) . . ?
C38 C39 H39A 108.3 . . ?
C38 C39 H39B 108.3 . . ?
H39A C39 H39B 107.4 . . ?
O2 C40 Fe3 178.9(11) . . ?
O3 C41 Fe3 178.0(9) . . ?
P4 C42 H42A 109.5 . . ?
P4 C42 H42B 109.5 . . ?
P4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
P4 C43 H43A 109.5 . . ?
P4 C43 H43B 109.5 . . ?
P4 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
P4 C44 H44A 109.5 . . ?
P4 C44 H44B 109.5 . . ?
P4 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C9C B1 C1C 103.9(5) . . ?
C17C B1 C1C 112.8(5) . . ?
C17C B1 C9C 114.0(5) . . ?
C25C B1 C1C 110.7(5) . . ?
C25C B1 C9C 111.7(5) . . ?
C25C B1 C17C 103.9(5) . . ?
C2C C1C B1 121.5(5) . . ?
C2C C1C C6C 115.9(5) . . ?
C6C C1C B1 122.5(5) . . ?
C1C C2C H2C 118.6 . . ?
C3C C2C C1C 122.7(5) . . ?
C3C C2C H2C 118.6 . . ?
C2C C3C C4C 121.1(6) . . ?
C2C C3C C7C 119.6(6) . . ?
C4C C3C C7C 119.4(5) . . ?
C3C C4C H4C 121.4 . . ?
C3C C4C C5C 117.1(5) . . ?
C5C C4C H4C 121.4 . . ?
C4C C5C C8C 118.8(5) . . ?
C6C C5C C4C 121.7(5) . . ?
C6C C5C C8C 119.5(6) . . ?
C1C C6C H6C 119.3 . . ?
C5C C6C C1C 121.5(5) . . ?
C5C C6C H6C 119.3 . . ?
F1C C7C C3C 112.9(6) . . ?
F1C C7C F3C 103.6(6) . . ?
F2C C7C C3C 115.7(6) . . ?
F2C C7C F1C 105.5(6) . . ?
F2C C7C F3C 106.4(6) . . ?
F3C C7C C3C 111.7(6) . . ?
F4C C8C C5C 114.2(6) . . ?
F5C C8C C5C 113.2(6) . . ?
F5C C8C F4C 101.7(6) . . ?
F6C C8C C5C 114.0(6) . . ?
F6C C8C F4C 106.2(7) . . ?
F6C C8C F5C 106.5(7) . . ?
C10C C9C B1 120.2(5) . . ?
C14C C9C B1 124.0(6) . . ?
C14C C9C C10C 115.5(6) . . ?
C9C C10C H10C 119.1 . . ?
C11C C10C C9C 121.8(6) . . ?
C11C C10C H10C 119.1 . . ?
C10C C11C C15C 118.3(7) . . ?
C12C C11C C10C 120.8(7) . . ?
C12C C11C C15C 120.8(7) . . ?
C11C C12C H12C 120.7 . . ?
C13C C12C C11C 118.6(7) . . ?
C13C C12C H12C 120.7 . . ?
C12C C13C C14C 122.0(7) . . ?
C12C C13C C16C 121.5(8) . . ?
C14C C13C C16C 116.4(8) . . ?
C9C C14C C13C 121.2(6) . . ?
C9C C14C H14C 119.4 . . ?
C13C C14C H14C 119.4 . . ?
F7C C15C C11C 112.7(7) . . ?
F8C C15C C11C 114.6(8) . . ?
F8C C15C F7C 104.1(11) . . ?
F8C C15C F9C 108.2(8) . . ?
F9C C15C C11C 114.4(9) . . ?
F9C C15C F7C 101.5(9) . . ?
F10C C16C C13C 107.0(11) . . ?
F10C C16C F11C 111.5(9) . . ?
F11C C16C C13C 112.1(7) . . ?
F12C C16C C13C 115.9(7) . . ?
F12C C16C F10C 106.7(9) . . ?
F12C C16C F11C 103.5(11) . . ?
C18C C17C B1 122.4(5) . . ?
C22C C17C B1 122.3(5) . . ?
C22C C17C C18C 114.6(5) . . ?
C17C C18C H18C 118.9 . . ?
C19C C18C C17C 122.2(6) . . ?
C19C C18C H18C 118.9 . . ?
C18C C19C C23C 118.7(7) . . ?
C20C C19C C18C 121.0(6) . . ?
C20C C19C C23C 120.1(7) . . ?
C19C C20C H20C 120.2 . . ?
C19C C20C C21C 119.5(6) . . ?
C21C C20C H20C 120.2 . . ?
C20C C21C C24C 120.6(6) . . ?
C22C C21C C20C 119.3(6) . . ?
C22C C21C C24C 120.1(6) . . ?
C17C C22C H22C 118.4 . . ?
C21C C22C C17C 123.2(6) . . ?
C21C C22C H22C 118.4 . . ?
F13C C23C C19C 114.0(7) . . ?
F13C C23C F14C 102.2(8) . . ?
F14C C23C C19C 110.7(9) . . ?
F15C C23C C19C 113.8(7) . . ?
F15C C23C F13C 105.2(10) . . ?
F15C C23C F14C 110.2(10) . . ?
F16C C24C C21C 113.3(6) . . ?
F17C C24C C21C 111.9(6) . . ?
F17C C24C F16C 104.8(6) . . ?
F17C C24C F18C 107.2(6) . . ?
F18C C24C C21C 113.8(6) . . ?
F18C C24C F16C 105.1(6) . . ?
C26C C25C B1 124.7(5) . . ?
C26C C25C C30C 115.2(5) . . ?
C30C C25C B1 119.9(5) . . ?
C25C C26C H26C 118.8 . . ?
C25C C26C C27C 122.5(6) . . ?
C27C C26C H26C 118.8 . . ?
C26C C27C C31C 118.3(6) . . ?
C28C C27C C26C 121.0(5) . . ?
C28C C27C C31C 120.6(6) . . ?
C27C C28C H28C 121.0 . . ?
C27C C28C C29C 117.9(5) . . ?
C29C C28C H28C 121.0 . . ?
C28C C29C C32C 120.6(5) . . ?
C30C C29C C28C 120.5(5) . . ?
C30C C29C C32C 118.9(5) . . ?
C25C C30C H30C 118.5 . . ?
C29C C30C C25C 123.0(5) . . ?
C29C C30C H30C 118.5 . . ?
F19C C31C C27C 114.2(6) . . ?
F19C C31C F20C 105.2(6) . . ?
F19C C31C F21C 107.1(6) . . ?
F20C C31C C27C 112.6(6) . . ?
F20C C31C F21C 104.8(6) . . ?
F21C C31C C27C 112.2(6) . . ?
F22C C32C C29C 113.4(5) . . ?
F22C C32C F23C 104.5(6) . . ?
F23C C32C C29C 111.4(6) . . ?
F24C C32C C29C 114.2(5) . . ?
F24C C32C F22C 107.5(6) . . ?
F24C C32C F23C 105.1(6) . . ?
C2S O3S C4S 116.0(10) . . ?
H1SA C1S H1SB 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C2S C1S H1SA 109.5 . . ?
C2S C1S H1SB 109.5 . . ?
C2S C1S H1SC 109.5 . . ?
O3S C2S C1S 112.1(10) . . ?
O3S C2S H2SA 109.2 . . ?
O3S C2S H2SB 109.2 . . ?
C1S C2S H2SA 109.2 . . ?
C1S C2S H2SB 109.2 . . ?
H2SA C2S H2SB 107.9 . . ?
O3S C4S H4S 124.8 . . ?
O3S C4S C5S 110.4(10) . . ?
C5S C4S H4S 124.8 . . ?
C4S C5S H5SA 109.5 . . ?
C4S C5S H5SB 109.5 . . ?
C4S C5S H5SC 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Fe1 P1 C6 C7 -17.7(11) . . . . ?
Fe1 P1 C8 C9 63.8(6) . . . . ?
Fe1 P1 C8 C13 -114.2(6) . . . . ?
Fe1 P1 C14 C15 -144.9(6) . . . . ?
Fe1 P1 C14 C19 36.5(7) . . . . ?
Fe1 P2 C7 C6 18.3(11) . . . . ?
Fe1 P2 C20 C21 -107.0(7) . . . . ?
Fe1 P2 C20 C25 71.6(6) . . . . ?
Fe1 P2 C26 C27 161.9(5) . . . . ?
Fe1 P2 C26 C31 -19.2(6) . . . . ?
Fe1 C1 C2 C3 -60.8(5) . . . . ?
Fe1 C1 C5 C4 61.6(4) . . . . ?
Fe1 C2 C3 C4 -59.8(4) . . . . ?
Fe1 C3 C4 C5 -60.3(4) . . . . ?
Fe1 C4 C5 C1 -61.8(5) . . . . ?
Fe2 S1 C37 C38 67.3(9) . . . . ?
Fe2 S2 C39 C38 -67.5(7) . . . . ?
Fe3 S1 C37 C38 -7.2(9) . . . . ?
Fe3 S2 C39 C38 7.4(8) . . . . ?
S1 C37 C38 C39 -61.4(11) . . . . ?
P1 C6 C7 P2 -0.6(14) . . . . ?
P1 C8 C9 C10 -178.9(6) . . . . ?
P1 C8 C13 C12 179.9(6) . . . . ?
P1 C14 C15 C16 -178.0(7) . . . . ?
P1 C14 C19 C18 175.6(5) . . . . ?
P2 C20 C21 C22 177.6(7) . . . . ?
P2 C20 C25 C24 -175.4(7) . . . . ?
P2 C26 C27 C28 180.0(5) . . . . ?
P2 C26 C31 C30 -177.4(5) . . . . ?
C1 C2 C3 Fe1 60.4(5) . . . . ?
C1 C2 C3 C4 0.6(7) . . . . ?
C2 C1 C5 Fe1 -60.9(5) . . . . ?
C2 C1 C5 C4 0.7(7) . . . . ?
C2 C3 C4 Fe1 60.2(4) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C4 C5 Fe1 61.4(4) . . . . ?
C3 C4 C5 C1 -0.4(7) . . . . ?
C5 C1 C2 Fe1 60.0(5) . . . . ?
C5 C1 C2 C3 -0.8(7) . . . . ?
C6 P1 C8 C9 -175.8(6) . . . . ?
C6 P1 C8 C13 6.2(7) . . . . ?
C6 P1 C14 C15 96.8(7) . . . . ?
C6 P1 C14 C19 -81.8(7) . . . . ?
C7 P2 C20 C21 11.9(8) . . . . ?
C7 P2 C20 C25 -169.5(6) . . . . ?
C7 P2 C26 C27 44.7(7) . . . . ?
C7 P2 C26 C31 -136.5(6) . . . . ?
C8 P1 C6 C7 -144.0(9) . . . . ?
C8 P1 C14 C15 -14.1(7) . . . . ?
C8 P1 C14 C19 167.3(6) . . . . ?
C8 C9 C10 C11 -1.1(12) . . . . ?
C9 C8 C13 C12 1.8(10) . . . . ?
C9 C10 C11 C12 1.8(13) . . . . ?
C10 C11 C12 C13 -0.7(13) . . . . ?
C11 C12 C13 C8 -1.1(12) . . . . ?
C13 C8 C9 C10 -0.8(10) . . . . ?
C14 P1 C6 C7 109.1(10) . . . . ?
C14 P1 C8 C9 -68.5(6) . . . . ?
C14 P1 C8 C13 113.5(6) . . . . ?
C14 C15 C16 C17 2.1(14) . . . . ?
C15 C14 C19 C18 -3.0(11) . . . . ?
C15 C16 C17 C18 -2.3(14) . . . . ?
C16 C17 C18 C19 -0.1(13) . . . . ?
C17 C18 C19 C14 2.8(11) . . . . ?
C19 C14 C15 C16 0.6(12) . . . . ?
C20 P2 C7 C6 -109.4(10) . . . . ?
C20 P2 C26 C27 -66.7(6) . . . . ?
C20 P2 C26 C31 112.2(6) . . . . ?
C20 C21 C22 C23 0.8(18) . . . . ?
C21 C20 C25 C24 3.3(12) . . . . ?
C21 C22 C23 C24 -3(2) . . . . ?
C22 C23 C24 C25 4.9(18) . . . . ?
C23 C24 C25 C20 -5.4(15) . . . . ?
C25 C20 C21 C22 -1.0(13) . . . . ?
C26 P2 C7 C6 145.0(10) . . . . ?
C26 P2 C20 C21 121.4(7) . . . . ?
C26 P2 C20 C25 -60.0(6) . . . . ?
C26 C27 C28 C29 -3.1(11) . . . . ?
C27 C26 C31 C30 1.5(10) . . . . ?
C27 C28 C29 C30 2.4(12) . . . . ?
C28 C29 C30 C31 0.3(12) . . . . ?
C29 C30 C31 C26 -2.3(11) . . . . ?
C31 C26 C27 C28 1.2(10) . . . . ?
C37 C38 C39 S2 60.6(11) . . . . ?
B1 C1C C2C C3C -176.4(5) . . . . ?
B1 C1C C6C C5C 177.4(5) . . . . ?
B1 C9C C10C C11C 176.1(6) . . . . ?
B1 C9C C14C C13C -175.6(6) . . . . ?
B1 C17C C18C C19C -172.1(5) . . . . ?
B1 C17C C22C C21C 170.3(5) . . . . ?
B1 C25C C26C C27C 175.8(6) . . . . ?
B1 C25C C30C C29C -174.7(5) . . . . ?
C1C B1 C9C C10C -77.6(6) . . . . ?
C1C B1 C9C C14C 96.7(7) . . . . ?
C1C B1 C17C C18C -156.5(5) . . . . ?
C1C B1 C17C C22C 34.0(7) . . . . ?
C1C B1 C25C C26C 140.6(6) . . . . ?
C1C B1 C25C C30C -45.1(7) . . . . ?
C1C C2C C3C C4C -1.2(9) . . . . ?
C1C C2C C3C C7C 179.0(6) . . . . ?
C2C C1C C6C C5C 1.0(8) . . . . ?
C2C C3C C4C C5C 1.3(9) . . . . ?
C2C C3C C7C F1C 58.5(8) . . . . ?
C2C C3C C7C F2C -179.9(6) . . . . ?
C2C C3C C7C F3C -57.9(8) . . . . ?
C3C C4C C5C C6C -0.2(9) . . . . ?
C3C C4C C5C C8C 177.9(6) . . . . ?
C4C C3C C7C F1C -121.3(7) . . . . ?
C4C C3C C7C F2C 0.3(9) . . . . ?
C4C C3C C7C F3C 122.3(7) . . . . ?
C4C C5C C6C C1C -1.0(9) . . . . ?
C4C C5C C8C F4C 15.6(9) . . . . ?
C4C C5C C8C F5C -100.1(8) . . . . ?
C4C C5C C8C F6C 138.0(8) . . . . ?
C6C C1C C2C C3C 0.1(9) . . . . ?
C6C C5C C8C F4C -166.3(6) . . . . ?
C6C C5C C8C F5C 78.0(8) . . . . ?
C6C C5C C8C F6C -43.9(10) . . . . ?
C7C C3C C4C C5C -179.0(6) . . . . ?
C8C C5C C6C C1C -179.0(6) . . . . ?
C9C B1 C1C C2C 89.1(6) . . . . ?
C9C B1 C1C C6C -87.1(6) . . . . ?
C9C B1 C17C C18C -38.2(7) . . . . ?
C9C B1 C17C C22C 152.2(5) . . . . ?
C9C B1 C25C C26C 25.3(8) . . . . ?
C9C B1 C25C C30C -160.4(5) . . . . ?
C9C C10C C11C C12C 0.5(10) . . . . ?
C9C C10C C11C C15C 178.4(7) . . . . ?
C10C C9C C14C C13C -1.1(9) . . . . ?
C10C C11C C12C C13C -2.9(11) . . . . ?
C10C C11C C15C F7C 36.4(11) . . . . ?
C10C C11C C15C F8C -82.5(12) . . . . ?
C10C C11C C15C F9C 151.7(8) . . . . ?
C11C C12C C13C C14C 3.2(11) . . . . ?
C11C C12C C13C C16C 177.8(8) . . . . ?
C12C C11C C15C F7C -145.8(9) . . . . ?
C12C C11C C15C F8C 95.3(12) . . . . ?
C12C C11C C15C F9C -30.5(12) . . . . ?
C12C C13C C14C C9C -1.3(11) . . . . ?
C12C C13C C16C F10C 37.4(12) . . . . ?
C12C C13C C16C F11C -85.1(12) . . . . ?
C12C C13C C16C F12C 156.3(9) . . . . ?
C14C C9C C10C C11C 1.4(9) . . . . ?
C14C C13C C16C F10C -147.7(9) . . . . ?
C14C C13C C16C F11C 89.8(10) . . . . ?
C14C C13C C16C F12C -28.8(13) . . . . ?
C15C C11C C12C C13C 179.3(7) . . . . ?
C16C C13C C14C C9C -176.1(7) . . . . ?
C17C B1 C1C C2C -146.9(5) . . . . ?
C17C B1 C1C C6C 36.9(8) . . . . ?
C17C B1 C9C C10C 159.2(5) . . . . ?
C17C B1 C9C C14C -26.5(8) . . . . ?
C17C B1 C25C C26C -98.1(7) . . . . ?
C17C B1 C25C C30C 76.2(6) . . . . ?
C17C C18C C19C C20C 2.3(9) . . . . ?
C17C C18C C19C C23C 177.6(6) . . . . ?
C18C C17C C22C C21C 0.0(8) . . . . ?
C18C C19C C20C C21C -0.9(9) . . . . ?
C18C C19C C23C F13C 32.0(11) . . . . ?
C18C C19C C23C F14C 146.5(9) . . . . ?
C18C C19C C23C F15C -88.7(11) . . . . ?
C19C C20C C21C C22C -0.9(9) . . . . ?
C19C C20C C21C C24C 176.5(6) . . . . ?
C20C C19C C23C F13C -152.6(8) . . . . ?
C20C C19C C23C F14C -38.1(12) . . . . ?
C20C C19C C23C F15C 86.7(12) . . . . ?
C20C C21C C22C C17C 1.3(8) . . . . ?
C20C C21C C24C F16C 31.8(9) . . . . ?
C20C C21C C24C F17C -86.5(7) . . . . ?
C20C C21C C24C F18C 151.7(6) . . . . ?
C22C C17C C18C C19C -1.8(8) . . . . ?
C22C C21C C24C F16C -150.9(6) . . . . ?
C22C C21C C24C F17C 90.8(7) . . . . ?
C22C C21C C24C F18C -30.9(8) . . . . ?
C23C C19C C20C C21C -176.1(6) . . . . ?
C24C C21C C22C C17C -176.1(5) . . . . ?
C25C B1 C1C C2C -31.0(8) . . . . ?
C25C B1 C1C C6C 152.8(5) . . . . ?
C25C B1 C9C C10C 41.8(7) . . . . ?
C25C B1 C9C C14C -144.0(6) . . . . ?
C25C B1 C17C C18C 83.6(6) . . . . ?
C25C B1 C17C C22C -85.9(6) . . . . ?
C25C C26C C27C C28C -2.1(10) . . . . ?
C25C C26C C27C C31C -179.6(6) . . . . ?
C26C C25C C30C C29C 0.2(8) . . . . ?
C26C C27C C28C C29C 1.5(9) . . . . ?
C26C C27C C31C F19C -44.8(9) . . . . ?
C26C C27C C31C F20C 75.1(8) . . . . ?
C26C C27C C31C F21C -166.9(6) . . . . ?
C27C C28C C29C C30C -0.1(9) . . . . ?
C27C C28C C29C C32C 178.3(6) . . . . ?
C28C C27C C31C F19C 137.7(7) . . . . ?
C28C C27C C31C F20C -102.3(7) . . . . ?
C28C C27C C31C F21C 15.6(10) . . . . ?
C28C C29C C30C C25C -0.8(9) . . . . ?
C28C C29C C32C F22C 18.1(10) . . . . ?
C28C C29C C32C F23C -99.5(7) . . . . ?
C28C C29C C32C F24C 141.7(6) . . . . ?
C30C C25C C26C C27C 1.2(9) . . . . ?
C30C C29C C32C F22C -163.6(6) . . . . ?
C30C C29C C32C F23C 78.9(8) . . . . ?
C30C C29C C32C F24C -39.9(9) . . . . ?
C31C C27C C28C C29C 178.8(6) . . . . ?
C32C C29C C30C C25C -179.1(6) . . . . ?
C2S O3S C4S C5S 180.0(9) . . . . ?
C4S O3S C2S C1S -174.3(9) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'


