# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2020

####################################################################### 
# 
# 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_e15gkk2
_database_code_depnum_ccdc_archive 'CCDC 1473943'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H15 Fe N O0.75 S1.25'
_chemical_formula_sum            'C14 H15 Fe N O0.75 S1.25'
_chemical_formula_weight         305.19

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

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

_cell_length_a                   18.0711(12)
_cell_length_b                   5.8758(4)
_cell_length_c                   12.1915(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1294.52(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2603
_cell_measurement_theta_min      3.9870
_cell_measurement_theta_max      25.7320

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_F_000             632
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.350
_shelx_estimated_absorpt_T_min   0.774
_shelx_estimated_absorpt_T_max   0.974
_exptl_absorpt_correction_T_min  0.84875
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            9619
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_av_R_equivalents  0.0577
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.646
_diffrn_reflns_theta_max         27.511
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             2790
_reflns_number_gt                2231
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.826
_reflns_Friedel_fraction_max     0.887
_reflns_Friedel_fraction_full    0.974

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
The O and S2 share the same position in the ratio 75:25.
This leads to C13 and C12 disordered as well. 
C12/C12A and C13/C13A have been refined with ADP restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0201P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 808 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.014(16)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2790
_refine_ls_number_parameters     191
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0614
_refine_ls_R_factor_gt           0.0414
_refine_ls_wR_factor_ref         0.0679
_refine_ls_wR_factor_gt          0.0612
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8010(3) -0.0056(8) 0.6252(4) 0.0259(12) Uani 1 1 d . . . . .
H1 H 0.766504 -0.126549 0.632792 0.031 Uiso 1 1 calc R U . . .
C2 C 0.8686(2) -0.0144(8) 0.5675(4) 0.0247(11) Uani 1 1 d . . . . .
H2 H 0.887554 -0.142502 0.529205 0.030 Uiso 1 1 calc R U . . .
C3 C 0.9032(3) 0.2014(8) 0.5765(4) 0.0290(12) Uani 1 1 d . . . . .
H3 H 0.949439 0.243146 0.545292 0.035 Uiso 1 1 calc R U . . .
C4 C 0.8565(3) 0.3445(9) 0.6407(4) 0.0317(13) Uani 1 1 d . . . . .
H4 H 0.865826 0.498405 0.660273 0.038 Uiso 1 1 calc R U . . .
C5 C 0.7939(3) 0.2143(10) 0.6697(5) 0.0307(18) Uani 1 1 d . . . . .
H5 H 0.753425 0.266756 0.712450 0.037 Uiso 1 1 calc R U . . .
C6 C 0.7634(3) 0.5175(8) 0.4259(4) 0.0289(12) Uani 1 1 d . . . . .
H6 H 0.766686 0.669739 0.451708 0.035 Uiso 1 1 calc R U . . .
C7 C 0.8161(3) 0.4054(10) 0.3595(4) 0.0314(14) Uani 1 1 d . . . . .
H7 H 0.861095 0.468814 0.333393 0.038 Uiso 1 1 calc R U . . .
C8 C 0.7903(3) 0.1839(12) 0.3387(4) 0.0269(15) Uani 1 1 d . . . . .
H8 H 0.816459 0.065479 0.294252 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7214(3) 0.1564(8) 0.3923(4) 0.0248(11) Uani 1 1 d . . . . .
H9 H 0.691620 0.023248 0.391599 0.030 Uiso 1 1 calc R U . . .
C10 C 0.7048(3) 0.3629(8) 0.4474(4) 0.0239(11) Uani 1 1 d . . . . .
C11 C 0.6376(2) 0.4080(9) 0.5163(5) 0.0373(13) Uani 1 1 d . . . . .
H11A H 0.616905 0.261462 0.541968 0.045 Uiso 1 1 calc R U . . .
H11B H 0.652233 0.497337 0.581713 0.045 Uiso 1 1 calc R U . . .
C14 C 0.5485(2) 0.7198(9) 0.4909(7) 0.0284(14) Uani 1 1 d . . . . .
O O 0.4981(9) 0.802(3) 0.4214(9) 0.045(4) Uani 0.75 1 d . . P A 1
C12 C 0.5544(9) 0.474(2) 0.3487(13) 0.034(3) Uani 0.75 1 d . U P A 1
H12A H 0.533223 0.318165 0.348141 0.041 Uiso 0.75 1 calc R U P A 1
H12B H 0.594623 0.482137 0.293738 0.041 Uiso 0.75 1 calc R U P A 1
C13 C 0.4952(7) 0.6506(19) 0.3258(10) 0.046(3) Uani 0.75 1 d . U P A 1
H13A H 0.506147 0.734994 0.257456 0.055 Uiso 0.75 1 calc R U P A 1
H13B H 0.445866 0.578592 0.319119 0.055 Uiso 0.75 1 calc R U P A 1
S2 S 0.4981(11) 0.829(4) 0.3873(13) 0.042(3) Uani 0.25 1 d D . P A 2
C12A C 0.558(2) 0.412(6) 0.346(4) 0.021(8) Uani 0.25 1 d . U P A 2
H12C H 0.598234 0.418315 0.290252 0.025 Uiso 0.25 1 calc R U P A 2
H12D H 0.542834 0.252292 0.357590 0.025 Uiso 0.25 1 calc R U P A 2
C13A C 0.4934(16) 0.567(4) 0.317(2) 0.012(5) Uani 0.25 1 d D U P A 2
H13C H 0.446492 0.489179 0.336088 0.014 Uiso 0.25 1 calc R U P A 2
H13D H 0.493282 0.595682 0.237077 0.014 Uiso 0.25 1 calc R U P A 2
S1 S 0.55976(9) 0.8462(3) 0.61218(15) 0.0518(4) Uani 1 1 d . . . . .
N N 0.5807(2) 0.5330(8) 0.4554(3) 0.0304(11) Uani 1 1 d . . . . .
Fe Fe 0.80183(3) 0.23456(10) 0.50396(7) 0.01923(16) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C5 1.407(7) . ?
C1 C2 1.410(6) . ?
C1 Fe 2.044(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.418(6) . ?
C2 Fe 2.048(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.425(7) . ?
C3 Fe 2.044(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.411(7) . ?
C4 Fe 2.043(5) . ?
C4 H4 0.9500 . ?
C5 Fe 2.029(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.412(7) . ?
C6 C10 1.420(6) . ?
C6 Fe 2.037(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.405(8) . ?
C7 Fe 2.043(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.416(7) . ?
C8 Fe 2.048(5) . ?
C8 H8 1.0000 . ?
C9 C10 1.419(6) . ?
C9 Fe 2.043(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.500(7) . ?
C10 Fe 2.029(5) . ?
C11 N 1.466(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C14 N 1.315(6) . ?
C14 O 1.336(15) . ?
C14 S1 1.667(7) . ?
C14 S2 1.684(18) . ?
O C13 1.468(17) . ?
C12 N 1.429(16) . ?
C12 C13 1.517(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
S2 C13A 1.76(2) . ?
C12A C13A 1.53(5) . ?
C12A N 1.57(4) . ?
C12A H12C 0.9900 . ?
C12A H12D 0.9900 . ?
C13A H13C 0.9900 . ?
C13A H13D 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
C5 C1 C2 107.7(5) . . ?
C5 C1 Fe 69.2(3) . . ?
C2 C1 Fe 70.0(3) . . ?
C5 C1 H1 126.1 . . ?
C2 C1 H1 126.1 . . ?
Fe C1 H1 126.2 . . ?
C1 C2 C3 108.1(4) . . ?
C1 C2 Fe 69.7(2) . . ?
C3 C2 Fe 69.6(3) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
Fe C2 H2 126.4 . . ?
C2 C3 C4 108.0(4) . . ?
C2 C3 Fe 69.9(3) . . ?
C4 C3 Fe 69.6(3) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
Fe C3 H3 126.1 . . ?
C5 C4 C3 107.0(5) . . ?
C5 C4 Fe 69.2(3) . . ?
C3 C4 Fe 69.6(3) . . ?
C5 C4 H4 126.5 . . ?
C3 C4 H4 126.5 . . ?
Fe C4 H4 126.2 . . ?
C1 C5 C4 109.2(6) . . ?
C1 C5 Fe 70.4(3) . . ?
C4 C5 Fe 70.3(3) . . ?
C1 C5 H5 125.4 . . ?
C4 C5 H5 125.4 . . ?
Fe C5 H5 125.5 . . ?
C7 C6 C10 108.1(5) . . ?
C7 C6 Fe 70.0(3) . . ?
C10 C6 Fe 69.3(3) . . ?
C7 C6 H6 126.0 . . ?
C10 C6 H6 126.0 . . ?
Fe C6 H6 126.4 . . ?
C8 C7 C6 108.2(5) . . ?
C8 C7 Fe 70.1(3) . . ?
C6 C7 Fe 69.5(3) . . ?
C8 C7 H7 125.9 . . ?
C6 C7 H7 125.9 . . ?
Fe C7 H7 126.1 . . ?
C7 C8 C9 108.2(5) . . ?
C7 C8 Fe 69.7(3) . . ?
C9 C8 Fe 69.6(3) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe C8 H8 125.9 . . ?
C8 C9 C10 107.9(5) . . ?
C8 C9 Fe 69.9(3) . . ?
C10 C9 Fe 69.1(3) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 126.5 . . ?
C9 C10 C6 107.6(4) . . ?
C9 C10 C11 126.0(5) . . ?
C6 C10 C11 126.4(4) . . ?
C9 C10 Fe 70.1(3) . . ?
C6 C10 Fe 69.9(3) . . ?
C11 C10 Fe 125.1(3) . . ?
N C11 C10 111.9(4) . . ?
N C11 H11A 109.2 . . ?
C10 C11 H11A 109.2 . . ?
N C11 H11B 109.2 . . ?
C10 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
N C14 O 113.3(9) . . ?
N C14 S1 127.6(5) . . ?
O C14 S1 119.0(8) . . ?
N C14 S2 108.0(9) . . ?
S1 C14 S2 124.2(8) . . ?
C14 O C13 107.9(13) . . ?
N C12 C13 103.5(9) . . ?
N C12 H12A 111.1 . . ?
C13 C12 H12A 111.1 . . ?
N C12 H12B 111.1 . . ?
C13 C12 H12B 111.1 . . ?
H12A C12 H12B 109.0 . . ?
O C13 C12 104.2(11) . . ?
O C13 H13A 110.9 . . ?
C12 C13 H13A 110.9 . . ?
O C13 H13B 110.9 . . ?
C12 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
C14 S2 C13A 93.4(16) . . ?
C13A C12A N 97(2) . . ?
C13A C12A H12C 112.3 . . ?
N C12A H12C 112.3 . . ?
C13A C12A H12D 112.3 . . ?
N C12A H12D 112.3 . . ?
H12C C12A H12D 109.9 . . ?
C12A C13A S2 112(2) . . ?
C12A C13A H13C 109.3 . . ?
S2 C13A H13C 109.3 . . ?
C12A C13A H13D 109.3 . . ?
S2 C13A H13D 109.3 . . ?
H13C C13A H13D 107.9 . . ?
C14 N C12 110.9(7) . . ?
C14 N C11 124.1(5) . . ?
C12 N C11 124.9(7) . . ?
C14 N C12A 123.1(15) . . ?
C11 N C12A 112.7(15) . . ?
C10 Fe C5 107.4(2) . . ?
C10 Fe C6 40.88(18) . . ?
C5 Fe C6 119.3(2) . . ?
C10 Fe C9 40.79(18) . . ?
C5 Fe C9 126.9(2) . . ?
C6 Fe C9 68.30(19) . . ?
C10 Fe C4 125.3(2) . . ?
C5 Fe C4 40.5(2) . . ?
C6 Fe C4 106.7(2) . . ?
C9 Fe C4 163.5(2) . . ?
C10 Fe C7 68.5(2) . . ?
C5 Fe C7 153.6(2) . . ?
C6 Fe C7 40.49(19) . . ?
C9 Fe C7 68.0(2) . . ?
C4 Fe C7 119.1(2) . . ?
C10 Fe C3 163.1(2) . . ?
C5 Fe C3 68.1(2) . . ?
C6 Fe C3 125.82(19) . . ?
C9 Fe C3 154.7(2) . . ?
C4 Fe C3 40.82(19) . . ?
C7 Fe C3 107.9(2) . . ?
C10 Fe C1 119.7(2) . . ?
C5 Fe C1 40.42(19) . . ?
C6 Fe C1 154.0(2) . . ?
C9 Fe C1 108.8(2) . . ?
C4 Fe C1 68.37(19) . . ?
C7 Fe C1 164.5(2) . . ?
C3 Fe C1 68.12(19) . . ?
C10 Fe C8 68.4(2) . . ?
C5 Fe C8 164.7(2) . . ?
C6 Fe C8 67.9(2) . . ?
C9 Fe C8 40.50(19) . . ?
C4 Fe C8 153.9(2) . . ?
C7 Fe C8 40.2(2) . . ?
C3 Fe C8 120.2(2) . . ?
C1 Fe C8 127.6(2) . . ?
C10 Fe C2 154.5(2) . . ?
C5 Fe C2 67.8(2) . . ?
C6 Fe C2 163.75(19) . . ?
C9 Fe C2 120.7(2) . . ?
C4 Fe C2 68.4(2) . . ?
C7 Fe C2 127.1(2) . . ?
C3 Fe C2 40.56(17) . . ?
C1 Fe C2 40.31(16) . . ?
C8 Fe C2 109.2(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.0(5) . . . . ?
Fe C1 C2 C3 59.2(3) . . . . ?
C5 C1 C2 Fe -59.1(4) . . . . ?
C1 C2 C3 C4 0.1(5) . . . . ?
Fe C2 C3 C4 59.3(3) . . . . ?
C1 C2 C3 Fe -59.2(3) . . . . ?
C2 C3 C4 C5 -0.2(5) . . . . ?
Fe C3 C4 C5 59.4(4) . . . . ?
C2 C3 C4 Fe -59.5(3) . . . . ?
C2 C1 C5 C4 -0.1(6) . . . . ?
Fe C1 C5 C4 -59.8(4) . . . . ?
C2 C1 C5 Fe 59.6(3) . . . . ?
C3 C4 C5 C1 0.2(6) . . . . ?
Fe C4 C5 C1 59.8(4) . . . . ?
C3 C4 C5 Fe -59.6(3) . . . . ?
C10 C6 C7 C8 0.6(5) . . . . ?
Fe C6 C7 C8 59.6(4) . . . . ?
C10 C6 C7 Fe -59.0(3) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
Fe C7 C8 C9 59.1(4) . . . . ?
C6 C7 C8 Fe -59.3(3) . . . . ?
C7 C8 C9 C10 -0.4(6) . . . . ?
Fe C8 C9 C10 58.8(3) . . . . ?
C7 C8 C9 Fe -59.2(4) . . . . ?
C8 C9 C10 C6 0.7(5) . . . . ?
Fe C9 C10 C6 60.1(3) . . . . ?
C8 C9 C10 C11 -178.9(5) . . . . ?
Fe C9 C10 C11 -119.5(5) . . . . ?
C8 C9 C10 Fe -59.4(3) . . . . ?
C7 C6 C10 C9 -0.8(5) . . . . ?
Fe C6 C10 C9 -60.3(3) . . . . ?
C7 C6 C10 C11 178.8(4) . . . . ?
Fe C6 C10 C11 119.4(5) . . . . ?
C7 C6 C10 Fe 59.4(3) . . . . ?
C9 C10 C11 N -99.0(6) . . . . ?
C6 C10 C11 N 81.4(6) . . . . ?
Fe C10 C11 N 171.2(3) . . . . ?
N C14 O C13 0.3(14) . . . . ?
S1 C14 O C13 -175.5(8) . . . . ?
C14 O C13 C12 -2.5(15) . . . . ?
N C12 C13 O 3.6(14) . . . . ?
N C14 S2 C13A 21.1(13) . . . . ?
S1 C14 S2 C13A -163.7(10) . . . . ?
N C12A C13A S2 19(3) . . . . ?
C14 S2 C13A C12A -25(3) . . . . ?
O C14 N C12 2.3(12) . . . . ?
S1 C14 N C12 177.6(8) . . . . ?
O C14 N C11 -179.7(8) . . . . ?
S1 C14 N C11 -4.4(8) . . . . ?
S2 C14 N C11 170.6(8) . . . . ?
S1 C14 N C12A 172(2) . . . . ?
S2 C14 N C12A -13(2) . . . . ?
C13 C12 N C14 -3.7(12) . . . . ?
C13 C12 N C11 178.3(7) . . . . ?
C10 C11 N C14 -128.7(5) . . . . ?
C10 C11 N C12 49.1(10) . . . . ?
C10 C11 N C12A 54.8(19) . . . . ?
C13A C12A N C14 -4(3) . . . . ?
C13A C12A N C11 172.3(16) . . . . ?

_refine_diff_density_max         0.414
_refine_diff_density_min         -0.314
_refine_diff_density_rms         0.086

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1473946'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H66 Fe4 N4 O6 Pb S6'
_chemical_formula_weight         1514.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_H-M_alt        'P b c n'
_space_group_name_Hall           '-P 2n 2ab'

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

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

_cell_length_a                   13.3801(5)
_cell_length_b                   12.1406(3)
_cell_length_c                   36.1701(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5875.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6652
_cell_measurement_theta_min      3.6810
_cell_measurement_theta_max      27.9280

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.712
_exptl_crystal_F_000             3040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    4.085
_shelx_estimated_absorpt_T_min   0.685
_shelx_estimated_absorpt_T_max   0.822
_exptl_absorpt_correction_T_min  0.50572
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 16.2300
_diffrn_reflns_number            20096
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_av_R_equivalents  0.0464
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         3.356
_diffrn_reflns_theta_max         29.376
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.854
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.854
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6912
_reflns_number_gt                5279
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_computing_structure_refinement  
;
 SHELXL-2014/7 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
; 
all hetero atom hydrogen atoms have been located in the difference fourier map. 
However, they had to be refined using bond lentghs, bond angle restraints
and with ADP 1.5 the size of the parent atom.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²+10.8179P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6912
_refine_ls_number_parameters     357
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0645
_refine_ls_R_factor_gt           0.0435
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0846
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb Pb 0.0000 0.17656(2) 0.2500 0.02315(8) Uani 1 2 d S T P . .
Fe1 Fe 0.33707(5) 0.40870(6) 0.41680(2) 0.03168(17) Uani 1 1 d . . . . .
Fe2 Fe 0.34586(5) -0.14941(6) 0.06738(2) 0.02839(17) Uani 1 1 d . . . . .
S1 S 0.07453(9) 0.27046(9) 0.31772(3) 0.0257(3) Uani 1 1 d . . . . .
S2 S 0.13970(10) 0.33994(9) 0.24285(3) 0.0248(3) Uani 1 1 d . . . . .
S3 S 0.13983(11) 0.09483(10) 0.17996(4) 0.0392(3) Uani 1 1 d . . . . .
N1 N 0.2029(3) 0.4337(3) 0.30506(10) 0.0211(8) Uani 1 1 d . . . . .
N2 N 0.1724(3) -0.1214(3) 0.16976(10) 0.0232(8) Uani 1 1 d . . . . .
O1 O 0.1154(4) 0.6088(3) 0.26051(13) 0.0573(12) Uani 1 1 d D . . . .
H1A H 0.068(4) 0.593(6) 0.2770(16) 0.086 Uiso 1 1 d D U . . .
O3 O 0.0439(3) -0.0781(3) 0.20535(9) 0.0331(8) Uani 1 1 d . . . . .
O4 O 0.0316(3) 0.5385(3) 0.19115(13) 0.0539(11) Uani 1 1 d D . . . .
H4A H 0.024(5) 0.4657(17) 0.1922(18) 0.081 Uiso 1 1 d D U . . .
H4B H 0.069(5) 0.549(5) 0.2110(13) 0.081 Uiso 1 1 d D U . . .
C1 C 0.2363(5) 0.4046(6) 0.45890(16) 0.0541(17) Uani 1 1 d . . . . .
H1 H 0.1801 0.3571 0.4604 0.065 Uiso 1 1 calc R U . . .
C2 C 0.3319(6) 0.3804(6) 0.47210(15) 0.0627(19) Uani 1 1 d . . . . .
H2 H 0.3520 0.3145 0.4841 0.075 Uiso 1 1 calc R U . . .
C3 C 0.3937(5) 0.4733(8) 0.46409(17) 0.074(2) Uani 1 1 d . . . . .
H3 H 0.4627 0.4809 0.4697 0.089 Uiso 1 1 calc R U . . .
C4 C 0.3323(6) 0.5519(6) 0.44619(17) 0.0619(19) Uani 1 1 d . . . . .
H4 H 0.3528 0.6223 0.4376 0.074 Uiso 1 1 calc R U . . .
C5 C 0.2361(5) 0.5076(6) 0.44335(16) 0.0548(17) Uani 1 1 d . . . . .
H5 H 0.1801 0.5429 0.4325 0.066 Uiso 1 1 calc R U . . .
C6 C 0.3953(4) 0.4465(5) 0.36650(14) 0.0385(13) Uani 1 1 d . . . . .
H6 H 0.4152 0.5175 0.3582 0.046 Uiso 1 1 calc R U . . .
C7 C 0.4570(4) 0.3683(5) 0.38500(15) 0.0458(15) Uani 1 1 d . . . . .
H7 H 0.5254 0.3780 0.3913 0.055 Uiso 1 1 calc R U . . .
C8 C 0.3983(4) 0.2735(5) 0.39234(17) 0.0488(15) Uani 1 1 d . . . . .
H8 H 0.4205 0.2088 0.4046 0.059 Uiso 1 1 calc R U . . .
C9 C 0.3013(4) 0.2916(4) 0.37834(14) 0.0366(12) Uani 1 1 d . . . . .
H9 H 0.2473 0.2408 0.3792 0.044 Uiso 1 1 calc R U . . .
C10 C 0.2983(4) 0.3991(4) 0.36261(12) 0.0265(10) Uani 1 1 d . . . . .
C11 C 0.2091(4) 0.4527(4) 0.34536(12) 0.0242(10) Uani 1 1 d . . . . .
H11A H 0.1478 0.4238 0.3572 0.029 Uiso 1 1 calc R U . . .
H11B H 0.2119 0.5330 0.3501 0.029 Uiso 1 1 calc R U . . .
C12 C 0.2629(4) 0.5094(4) 0.28229(13) 0.0288(11) Uani 1 1 d . . . . .
H12A H 0.2760 0.4755 0.2579 0.035 Uiso 1 1 calc R U . . .
H12B H 0.3280 0.5232 0.2945 0.035 Uiso 1 1 calc R U . . .
C13 C 0.2067(4) 0.6193(4) 0.27707(18) 0.0490(16) Uani 1 1 d . . . . .
H13A H 0.1976 0.6542 0.3016 0.059 Uiso 1 1 calc R U . . .
H13B H 0.2486 0.6692 0.2619 0.059 Uiso 1 1 calc R U . . .
C14 C 0.1453(3) 0.3561(3) 0.29030(12) 0.0208(9) Uani 1 1 d . . . . .
C15 C 0.4441(5) -0.0259(6) 0.0547(2) 0.0610(19) Uani 1 1 d . . . . .
H15 H 0.4292 0.0498 0.0510 0.073 Uiso 1 1 calc R U . . .
C16 C 0.4445(4) -0.1109(6) 0.02688(17) 0.0570(18) Uani 1 1 d . . . . .
H16 H 0.4280 -0.1015 0.0015 0.068 Uiso 1 1 calc R U . . .
C17 C 0.4735(4) -0.2095(6) 0.04377(17) 0.0533(17) Uani 1 1 d . . . . .
H17 H 0.4817 -0.2786 0.0318 0.064 Uiso 1 1 calc R U . . .
C18 C 0.4886(4) -0.1883(6) 0.08188(17) 0.0514(17) Uani 1 1 d . . . . .
H18 H 0.5081 -0.2410 0.0999 0.062 Uiso 1 1 calc R U . . .
C19 C 0.4702(4) -0.0774(6) 0.08841(18) 0.0534(17) Uani 1 1 d . . . . .
H19 H 0.4745 -0.0419 0.1118 0.064 Uiso 1 1 calc R U . . .
C20 C 0.2524(4) -0.2551(4) 0.09431(13) 0.0317(12) Uani 1 1 d . . . . .
H20 H 0.2711 -0.3180 0.1084 0.038 Uiso 1 1 calc R U . . .
C21 C 0.2297(4) -0.2539(4) 0.05618(15) 0.0401(13) Uani 1 1 d . . . . .
H21 H 0.2312 -0.3158 0.0401 0.048 Uiso 1 1 calc R U . . .
C22 C 0.2046(4) -0.1460(4) 0.04602(14) 0.0363(12) Uani 1 1 d . . . . .
H22 H 0.1866 -0.1224 0.0219 0.044 Uiso 1 1 calc R U . . .
C23 C 0.2105(4) -0.0784(4) 0.07769(14) 0.0304(11) Uani 1 1 d . . . . .
H23 H 0.1960 -0.0019 0.0787 0.036 Uiso 1 1 calc R U . . .
C24 C 0.2423(3) -0.1453(4) 0.10810(12) 0.0238(10) Uani 1 1 d . . . . .
C25 C 0.2611(4) -0.1103(4) 0.14688(12) 0.0259(10) Uani 1 1 d . . . . .
H25A H 0.3155 -0.1558 0.1574 0.031 Uiso 1 1 calc R U . . .
H25B H 0.2834 -0.0326 0.1471 0.031 Uiso 1 1 calc R U . . .
C26 C 0.1306(4) -0.2283(4) 0.17917(14) 0.0324(12) Uani 1 1 d . . . . .
H26A H 0.1796 -0.2741 0.1927 0.039 Uiso 1 1 calc R U . . .
H26B H 0.1084 -0.2684 0.1568 0.039 Uiso 1 1 calc R U . . .
C27 C 0.0437(5) -0.1985(4) 0.20326(19) 0.0576(19) Uani 1 1 d . . . . .
H27A H -0.0196 -0.2255 0.1923 0.069 Uiso 1 1 calc R U . . .
H27B H 0.0514 -0.2311 0.2282 0.069 Uiso 1 1 calc R U . . .
C28 C 0.1201(4) -0.0398(4) 0.18447(12) 0.0245(10) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb S2 2.7377(12) 4 ?
Pb S2 2.7377(12) . ?
Pb S1 2.8799(11) . ?
Pb S1 2.8799(11) 4 ?
Pb S3 3.3019(14) . ?
Pb S3 3.3019(14) 4 ?
Fe1 C3 2.029(6) . ?
Fe1 C10 2.031(5) . ?
Fe1 C2 2.031(6) . ?
Fe1 C6 2.032(5) . ?
Fe1 C1 2.034(6) . ?
Fe1 C7 2.034(6) . ?
Fe1 C8 2.037(6) . ?
Fe1 C4 2.038(6) . ?
Fe1 C9 2.046(5) . ?
Fe1 C5 2.046(6) . ?
Fe2 C24 2.023(4) . ?
Fe2 C16 2.027(5) . ?
Fe2 C19 2.028(6) . ?
Fe2 C18 2.037(6) . ?
Fe2 C20 2.040(5) . ?
Fe2 C23 2.040(5) . ?
Fe2 C22 2.042(5) . ?
Fe2 C17 2.045(6) . ?
Fe2 C15 2.047(6) . ?
Fe2 C21 2.047(5) . ?
S1 C14 1.721(4) . ?
S2 C14 1.729(4) . ?
S3 C28 1.664(4) . ?
N1 C14 1.329(5) . ?
N1 C12 1.472(5) . ?
N1 C11 1.478(5) . ?
N2 C28 1.325(6) . ?
N2 C25 1.453(6) . ?
N2 C26 1.455(5) . ?
O1 C13 1.367(7) . ?
O1 H1A 0.89(2) . ?
O3 C28 1.351(5) . ?
O3 C27 1.464(6) . ?
O4 H4A 0.891(19) . ?
O4 H4B 0.888(19) . ?
C1 C5 1.371(9) . ?
C1 C2 1.396(9) . ?
C1 H1 0.9500 . ?
C2 C3 1.429(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.416(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.398(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.424(8) . ?
C6 C10 1.427(7) . ?
C6 H6 0.9500 . ?
C7 C8 1.419(8) . ?
C7 H7 0.9500 . ?
C8 C9 1.410(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.424(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.497(6) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.544(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C19 1.416(9) . ?
C15 C16 1.440(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.400(9) . ?
C16 H16 0.9500 . ?
C17 C18 1.417(8) . ?
C17 H17 0.9500 . ?
C18 C19 1.389(9) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.412(7) . ?
C20 C24 1.431(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.401(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.411(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.431(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.487(6) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.497(7) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 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
S2 Pb S2 87.14(5) 4 . ?
S2 Pb S1 82.49(3) 4 . ?
S2 Pb S1 63.71(3) . . ?
S2 Pb S1 63.71(3) 4 4 ?
S2 Pb S1 82.49(3) . 4 ?
S1 Pb S1 133.36(4) . 4 ?
S2 Pb S3 132.61(3) 4 . ?
S2 Pb S3 76.02(3) . . ?
S1 Pb S3 125.12(4) . . ?
S1 Pb S3 70.28(3) 4 . ?
S2 Pb S3 76.02(3) 4 4 ?
S2 Pb S3 132.61(3) . 4 ?
S1 Pb S3 70.28(3) . 4 ?
S1 Pb S3 125.12(4) 4 4 ?
S3 Pb S3 145.03(4) . 4 ?
C3 Fe1 C10 158.7(3) . . ?
C3 Fe1 C2 41.2(3) . . ?
C10 Fe1 C2 158.8(3) . . ?
C3 Fe1 C6 121.6(3) . . ?
C10 Fe1 C6 41.13(19) . . ?
C2 Fe1 C6 159.0(3) . . ?
C3 Fe1 C1 68.0(3) . . ?
C10 Fe1 C1 123.5(2) . . ?
C2 Fe1 C1 40.2(3) . . ?
C6 Fe1 C1 158.4(3) . . ?
C3 Fe1 C7 106.0(3) . . ?
C10 Fe1 C7 69.0(2) . . ?
C2 Fe1 C7 122.9(3) . . ?
C6 Fe1 C7 41.0(2) . . ?
C1 Fe1 C7 160.1(3) . . ?
C3 Fe1 C8 121.8(3) . . ?
C10 Fe1 C8 68.7(2) . . ?
C2 Fe1 C8 107.8(3) . . ?
C6 Fe1 C8 68.8(2) . . ?
C1 Fe1 C8 124.9(3) . . ?
C7 Fe1 C8 40.8(2) . . ?
C3 Fe1 C4 40.7(3) . . ?
C10 Fe1 C4 123.0(3) . . ?
C2 Fe1 C4 68.3(3) . . ?
C6 Fe1 C4 106.7(3) . . ?
C1 Fe1 C4 67.0(3) . . ?
C7 Fe1 C4 121.7(3) . . ?
C8 Fe1 C4 157.9(3) . . ?
C3 Fe1 C9 158.3(3) . . ?
C10 Fe1 C9 40.90(19) . . ?
C2 Fe1 C9 123.0(3) . . ?
C6 Fe1 C9 68.8(2) . . ?
C1 Fe1 C9 109.7(2) . . ?
C7 Fe1 C9 68.4(2) . . ?
C8 Fe1 C9 40.4(2) . . ?
C4 Fe1 C9 160.0(3) . . ?
C3 Fe1 C5 67.9(3) . . ?
C10 Fe1 C5 108.6(2) . . ?
C2 Fe1 C5 67.3(3) . . ?
C6 Fe1 C5 122.8(3) . . ?
C1 Fe1 C5 39.3(2) . . ?
C7 Fe1 C5 158.0(3) . . ?
C8 Fe1 C5 160.4(3) . . ?
C4 Fe1 C5 40.0(3) . . ?
C9 Fe1 C5 124.9(3) . . ?
C24 Fe2 C16 165.2(2) . . ?
C24 Fe2 C19 106.2(2) . . ?
C16 Fe2 C19 68.7(3) . . ?
C24 Fe2 C18 117.4(2) . . ?
C16 Fe2 C18 68.2(2) . . ?
C19 Fe2 C18 40.0(3) . . ?
C24 Fe2 C20 41.23(18) . . ?
C16 Fe2 C20 152.9(3) . . ?
C19 Fe2 C20 126.5(2) . . ?
C18 Fe2 C20 107.8(2) . . ?
C24 Fe2 C23 41.25(18) . . ?
C16 Fe2 C23 127.8(2) . . ?
C19 Fe2 C23 118.5(2) . . ?
C18 Fe2 C23 152.1(2) . . ?
C20 Fe2 C23 68.55(19) . . ?
C24 Fe2 C22 69.0(2) . . ?
C16 Fe2 C22 109.0(2) . . ?
C19 Fe2 C22 153.2(3) . . ?
C18 Fe2 C22 166.0(3) . . ?
C20 Fe2 C22 68.0(2) . . ?
C23 Fe2 C22 40.46(19) . . ?
C24 Fe2 C17 152.3(2) . . ?
C16 Fe2 C17 40.2(3) . . ?
C19 Fe2 C17 68.0(3) . . ?
C18 Fe2 C17 40.6(2) . . ?
C20 Fe2 C17 119.1(3) . . ?
C23 Fe2 C17 165.7(2) . . ?
C22 Fe2 C17 128.5(2) . . ?
C24 Fe2 C15 125.8(3) . . ?
C16 Fe2 C15 41.4(3) . . ?
C19 Fe2 C15 40.7(3) . . ?
C18 Fe2 C15 68.0(3) . . ?
C20 Fe2 C15 164.2(3) . . ?
C23 Fe2 C15 107.6(2) . . ?
C22 Fe2 C15 119.7(3) . . ?
C17 Fe2 C15 68.3(3) . . ?
C24 Fe2 C21 68.9(2) . . ?
C16 Fe2 C21 119.6(2) . . ?
C19 Fe2 C21 164.7(3) . . ?
C18 Fe2 C21 128.3(3) . . ?
C20 Fe2 C21 40.44(19) . . ?
C23 Fe2 C21 67.9(2) . . ?
C22 Fe2 C21 40.1(2) . . ?
C17 Fe2 C21 109.3(3) . . ?
C15 Fe2 C21 153.8(3) . . ?
C14 S1 Pb 86.54(15) . . ?
C14 S2 Pb 91.05(15) . . ?
C28 S3 Pb 97.47(17) . . ?
C14 N1 C12 122.3(4) . . ?
C14 N1 C11 122.6(4) . . ?
C12 N1 C11 115.1(3) . . ?
C28 N2 C25 126.3(4) . . ?
C28 N2 C26 111.7(4) . . ?
C25 N2 C26 122.0(4) . . ?
C13 O1 H1A 111(5) . . ?
C28 O3 C27 108.5(4) . . ?
H4A O4 H4B 100(3) . . ?
C5 C1 C2 109.5(6) . . ?
C5 C1 Fe1 70.8(3) . . ?
C2 C1 Fe1 69.8(3) . . ?
C5 C1 H1 125.2 . . ?
C2 C1 H1 125.2 . . ?
Fe1 C1 H1 125.7 . . ?
C1 C2 C3 107.1(6) . . ?
C1 C2 Fe1 70.0(3) . . ?
C3 C2 Fe1 69.3(3) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 H2 126.4 . . ?
Fe1 C2 H2 125.8 . . ?
C4 C3 C2 106.8(6) . . ?
C4 C3 Fe1 70.0(3) . . ?
C2 C3 Fe1 69.5(3) . . ?
C4 C3 H3 126.6 . . ?
C2 C3 H3 126.6 . . ?
Fe1 C3 H3 125.5 . . ?
C5 C4 C3 108.0(6) . . ?
C5 C4 Fe1 70.3(4) . . ?
C3 C4 Fe1 69.3(4) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
Fe1 C4 H4 126.0 . . ?
C1 C5 C4 108.6(6) . . ?
C1 C5 Fe1 69.9(4) . . ?
C4 C5 Fe1 69.7(4) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 H5 125.7 . . ?
Fe1 C5 H5 126.3 . . ?
C7 C6 C10 107.7(5) . . ?
C7 C6 Fe1 69.6(3) . . ?
C10 C6 Fe1 69.4(3) . . ?
C7 C6 H6 126.1 . . ?
C10 C6 H6 126.1 . . ?
Fe1 C6 H6 126.5 . . ?
C8 C7 C6 107.9(5) . . ?
C8 C7 Fe1 69.7(3) . . ?
C6 C7 Fe1 69.4(3) . . ?
C8 C7 H7 126.0 . . ?
C6 C7 H7 126.0 . . ?
Fe1 C7 H7 126.4 . . ?
C9 C8 C7 108.4(5) . . ?
C9 C8 Fe1 70.1(3) . . ?
C7 C8 Fe1 69.5(3) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
Fe1 C8 H8 126.1 . . ?
C8 C9 C10 108.2(5) . . ?
C8 C9 Fe1 69.5(3) . . ?
C10 C9 Fe1 69.0(3) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe1 C9 H9 127.2 . . ?
C9 C10 C6 107.7(5) . . ?
C9 C10 C11 126.0(4) . . ?
C6 C10 C11 126.3(4) . . ?
C9 C10 Fe1 70.1(3) . . ?
C6 C10 Fe1 69.5(3) . . ?
C11 C10 Fe1 125.5(3) . . ?
N1 C11 C10 112.8(4) . . ?
N1 C11 H11A 109.0 . . ?
C10 C11 H11A 109.0 . . ?
N1 C11 H11B 109.0 . . ?
C10 C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
N1 C12 C13 110.0(4) . . ?
N1 C12 H12A 109.7 . . ?
C13 C12 H12A 109.7 . . ?
N1 C12 H12B 109.7 . . ?
C13 C12 H12B 109.7 . . ?
H12A C12 H12B 108.2 . . ?
O1 C13 C12 114.1(4) . . ?
O1 C13 H13A 108.7 . . ?
C12 C13 H13A 108.7 . . ?
O1 C13 H13B 108.7 . . ?
C12 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
N1 C14 S1 121.1(3) . . ?
N1 C14 S2 120.3(3) . . ?
S1 C14 S2 118.6(3) . . ?
C19 C15 C16 106.5(6) . . ?
C19 C15 Fe2 69.0(3) . . ?
C16 C15 Fe2 68.6(3) . . ?
C19 C15 H15 126.7 . . ?
C16 C15 H15 126.7 . . ?
Fe2 C15 H15 127.3 . . ?
C17 C16 C15 108.0(6) . . ?
C17 C16 Fe2 70.6(3) . . ?
C15 C16 Fe2 70.0(3) . . ?
C17 C16 H16 126.0 . . ?
C15 C16 H16 126.0 . . ?
Fe2 C16 H16 125.0 . . ?
C16 C17 C18 108.0(6) . . ?
C16 C17 Fe2 69.2(3) . . ?
C18 C17 Fe2 69.4(3) . . ?
C16 C17 H17 126.0 . . ?
C18 C17 H17 126.0 . . ?
Fe2 C17 H17 127.0 . . ?
C19 C18 C17 108.5(6) . . ?
C19 C18 Fe2 69.7(3) . . ?
C17 C18 Fe2 70.0(3) . . ?
C19 C18 H18 125.8 . . ?
C17 C18 H18 125.8 . . ?
Fe2 C18 H18 126.1 . . ?
C18 C19 C15 109.0(6) . . ?
C18 C19 Fe2 70.4(4) . . ?
C15 C19 Fe2 70.4(4) . . ?
C18 C19 H19 125.5 . . ?
C15 C19 H19 125.5 . . ?
Fe2 C19 H19 125.3 . . ?
C21 C20 C24 108.1(4) . . ?
C21 C20 Fe2 70.0(3) . . ?
C24 C20 Fe2 68.8(3) . . ?
C21 C20 H20 126.0 . . ?
C24 C20 H20 126.0 . . ?
Fe2 C20 H20 126.8 . . ?
C22 C21 C20 108.5(4) . . ?
C22 C21 Fe2 69.8(3) . . ?
C20 C21 Fe2 69.5(3) . . ?
C22 C21 H21 125.7 . . ?
C20 C21 H21 125.7 . . ?
Fe2 C21 H21 126.5 . . ?
C21 C22 C23 108.5(4) . . ?
C21 C22 Fe2 70.1(3) . . ?
C23 C22 Fe2 69.7(3) . . ?
C21 C22 H22 125.8 . . ?
C23 C22 H22 125.8 . . ?
Fe2 C22 H22 126.0 . . ?
C22 C23 C24 108.1(4) . . ?
C22 C23 Fe2 69.9(3) . . ?
C24 C23 Fe2 68.7(3) . . ?
C22 C23 H23 126.0 . . ?
C24 C23 H23 126.0 . . ?
Fe2 C23 H23 127.0 . . ?
C20 C24 C23 106.8(4) . . ?
C20 C24 C25 125.4(4) . . ?
C23 C24 C25 127.9(4) . . ?
C20 C24 Fe2 70.0(3) . . ?
C23 C24 Fe2 70.0(3) . . ?
C25 C24 Fe2 125.3(3) . . ?
N2 C25 C24 111.8(4) . . ?
N2 C25 H25A 109.2 . . ?
C24 C25 H25A 109.2 . . ?
N2 C25 H25B 109.2 . . ?
C24 C25 H25B 109.2 . . ?
H25A C25 H25B 107.9 . . ?
N2 C26 C27 102.7(4) . . ?
N2 C26 H26A 111.2 . . ?
C27 C26 H26A 111.2 . . ?
N2 C26 H26B 111.2 . . ?
C27 C26 H26B 111.2 . . ?
H26A C26 H26B 109.1 . . ?
O3 C27 C26 105.6(4) . . ?
O3 C27 H27A 110.6 . . ?
C26 C27 H27A 110.6 . . ?
O3 C27 H27B 110.6 . . ?
C26 C27 H27B 110.6 . . ?
H27A C27 H27B 108.7 . . ?
N2 C28 O3 111.4(4) . . ?
N2 C28 S3 127.7(4) . . ?
O3 C28 S3 120.9(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
C5 C1 C2 C3 -0.2(7) . . . . ?
Fe1 C1 C2 C3 59.7(4) . . . . ?
C5 C1 C2 Fe1 -59.9(4) . . . . ?
C1 C2 C3 C4 0.3(7) . . . . ?
Fe1 C2 C3 C4 60.4(4) . . . . ?
C1 C2 C3 Fe1 -60.1(4) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
Fe1 C3 C4 C5 59.9(4) . . . . ?
C2 C3 C4 Fe1 -60.0(4) . . . . ?
C2 C1 C5 C4 0.1(7) . . . . ?
Fe1 C1 C5 C4 -59.1(4) . . . . ?
C2 C1 C5 Fe1 59.3(4) . . . . ?
C3 C4 C5 C1 0.1(7) . . . . ?
Fe1 C4 C5 C1 59.3(4) . . . . ?
C3 C4 C5 Fe1 -59.2(4) . . . . ?
C10 C6 C7 C8 0.1(6) . . . . ?
Fe1 C6 C7 C8 59.2(4) . . . . ?
C10 C6 C7 Fe1 -59.1(3) . . . . ?
C6 C7 C8 C9 0.5(7) . . . . ?
Fe1 C7 C8 C9 59.6(4) . . . . ?
C6 C7 C8 Fe1 -59.1(4) . . . . ?
C7 C8 C9 C10 -0.9(6) . . . . ?
Fe1 C8 C9 C10 58.2(4) . . . . ?
C7 C8 C9 Fe1 -59.2(4) . . . . ?
C8 C9 C10 C6 1.0(6) . . . . ?
Fe1 C9 C10 C6 59.5(3) . . . . ?
C8 C9 C10 C11 -178.6(4) . . . . ?
Fe1 C9 C10 C11 -120.1(5) . . . . ?
C8 C9 C10 Fe1 -58.5(4) . . . . ?
C7 C6 C10 C9 -0.7(6) . . . . ?
Fe1 C6 C10 C9 -59.9(3) . . . . ?
C7 C6 C10 C11 178.9(4) . . . . ?
Fe1 C6 C10 C11 119.7(5) . . . . ?
C7 C6 C10 Fe1 59.2(4) . . . . ?
C14 N1 C11 C10 98.4(5) . . . . ?
C12 N1 C11 C10 -83.5(5) . . . . ?
C9 C10 C11 N1 -91.9(5) . . . . ?
C6 C10 C11 N1 88.6(5) . . . . ?
Fe1 C10 C11 N1 178.0(3) . . . . ?
C14 N1 C12 C13 97.1(5) . . . . ?
C11 N1 C12 C13 -81.0(5) . . . . ?
N1 C12 C13 O1 -59.1(6) . . . . ?
C12 N1 C14 S1 -178.9(3) . . . . ?
C11 N1 C14 S1 -0.9(6) . . . . ?
C12 N1 C14 S2 0.7(6) . . . . ?
C11 N1 C14 S2 178.7(3) . . . . ?
Pb S1 C14 N1 177.3(4) . . . . ?
Pb S1 C14 S2 -2.3(2) . . . . ?
Pb S2 C14 N1 -177.2(3) . . . . ?
Pb S2 C14 S1 2.4(2) . . . . ?
C19 C15 C16 C17 -1.9(7) . . . . ?
Fe2 C15 C16 C17 -60.6(4) . . . . ?
C19 C15 C16 Fe2 58.8(4) . . . . ?
C15 C16 C17 C18 1.6(7) . . . . ?
Fe2 C16 C17 C18 -58.7(4) . . . . ?
C15 C16 C17 Fe2 60.3(4) . . . . ?
C16 C17 C18 C19 -0.6(7) . . . . ?
Fe2 C17 C18 C19 -59.3(4) . . . . ?
C16 C17 C18 Fe2 58.6(4) . . . . ?
C17 C18 C19 C15 -0.6(7) . . . . ?
Fe2 C18 C19 C15 -60.0(4) . . . . ?
C17 C18 C19 Fe2 59.5(4) . . . . ?
C16 C15 C19 C18 1.5(7) . . . . ?
Fe2 C15 C19 C18 60.0(4) . . . . ?
C16 C15 C19 Fe2 -58.5(4) . . . . ?
C24 C20 C21 C22 -0.7(6) . . . . ?
Fe2 C20 C21 C22 -59.1(4) . . . . ?
C24 C20 C21 Fe2 58.4(3) . . . . ?
C20 C21 C22 C23 -0.4(6) . . . . ?
Fe2 C21 C22 C23 -59.3(4) . . . . ?
C20 C21 C22 Fe2 58.9(4) . . . . ?
C21 C22 C23 C24 1.3(6) . . . . ?
Fe2 C22 C23 C24 -58.3(3) . . . . ?
C21 C22 C23 Fe2 59.6(4) . . . . ?
C21 C20 C24 C23 1.5(6) . . . . ?
Fe2 C20 C24 C23 60.7(3) . . . . ?
C21 C20 C24 C25 -178.9(5) . . . . ?
Fe2 C20 C24 C25 -119.7(5) . . . . ?
C21 C20 C24 Fe2 -59.2(4) . . . . ?
C22 C23 C24 C20 -1.7(6) . . . . ?
Fe2 C23 C24 C20 -60.7(3) . . . . ?
C22 C23 C24 C25 178.7(5) . . . . ?
Fe2 C23 C24 C25 119.7(5) . . . . ?
C22 C23 C24 Fe2 59.0(4) . . . . ?
C28 N2 C25 C24 -112.2(5) . . . . ?
C26 N2 C25 C24 67.9(5) . . . . ?
C20 C24 C25 N2 -88.1(6) . . . . ?
C23 C24 C25 N2 91.5(6) . . . . ?
Fe2 C24 C25 N2 -177.4(3) . . . . ?
C28 N2 C26 C27 -1.3(6) . . . . ?
C25 N2 C26 C27 178.7(5) . . . . ?
C28 O3 C27 C26 1.2(6) . . . . ?
N2 C26 C27 O3 0.0(6) . . . . ?
C25 N2 C28 O3 -177.8(4) . . . . ?
C26 N2 C28 O3 2.2(5) . . . . ?
C25 N2 C28 S3 1.6(7) . . . . ?
C26 N2 C28 S3 -178.4(4) . . . . ?
C27 O3 C28 N2 -2.1(6) . . . . ?
C27 O3 C28 S3 178.5(4) . . . . ?
Pb S3 C28 N2 -163.7(4) . . . . ?
Pb S3 C28 O3 15.7(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A O4 0.89(2) 1.88(2) 2.767(7) 171(7) 4
O4 H4A S1 0.891(19) 2.74(3) 3.565(4) 155(5) 4
O4 H4A S2 0.891(19) 2.84(5) 3.377(4) 120(4) .
O4 H4B O1 0.888(19) 2.03(3) 2.877(7) 160(6) .

_refine_diff_density_max         1.328
_refine_diff_density_min         -1.595
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_e14gkk3
_database_code_depnum_ccdc_archive 'CCDC 1473944'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2019-12-10 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H96 Bi2 Fe6 N6 O6 S12'
_chemical_formula_sum            'C84 H96 Bi2 Fe6 N6 O6 S12'
_chemical_formula_weight         2423.44

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'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Bi Bi -4.1077 10.2566 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.4655(2)
_cell_length_b                   17.0134(7)
_cell_length_c                   19.1135(6)
_cell_angle_alpha                104.531(3)
_cell_angle_beta                 98.067(2)
_cell_angle_gamma                101.727(3)
_cell_volume                     2253.60(14)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8950
_cell_measurement_theta_min      3.8500
_cell_measurement_theta_max      28.7180

_exptl_crystal_description       irregular
_exptl_crystal_colour            'translucent light yellow'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_F_000             1204
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    5.159
_shelx_estimated_absorpt_T_min   0.307
_shelx_estimated_absorpt_T_max   0.425
_exptl_absorpt_correction_T_min  0.91058
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
 Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            20201
_diffrn_reflns_av_unetI/netI     0.0536
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.264
_diffrn_reflns_theta_max         29.254
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             10283
_reflns_number_gt                9047
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
The asymmetric unit contains half a dimeric Bi compound.
hydrogen atoms have been found in the difference fourier map 
and were refined with bond length restraints. 
Two of the Cp rings show rotational disorder in the ratio 43:57.
All atoms within this disorder have been refined using ADP restraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0233P)²+0.2359P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10283
_refine_ls_number_parameters     607
_refine_ls_number_restraints     123
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0321
_refine_ls_wR_factor_ref         0.0643
_refine_ls_wR_factor_gt          0.0611
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Bi Bi 0.41375(2) 0.39787(2) 0.42539(2) 0.01396(4) Uani 1 1 d . . . . .
Fe1 Fe 0.11415(7) 0.17216(4) 0.01937(3) 0.01605(12) Uani 1 1 d . . . . .
Fe2 Fe 0.60052(7) 0.04378(4) 0.24941(3) 0.01637(12) Uani 1 1 d . . . . .
Fe3 Fe 0.36709(7) 0.63025(4) 0.14691(3) 0.02273(14) Uani 1 1 d . . . . .
S1 S 0.05113(12) 0.38539(7) 0.35744(5) 0.0198(2) Uani 1 1 d . . . . .
S2 S 0.35250(12) 0.35055(7) 0.27736(5) 0.0183(2) Uani 1 1 d . . . . .
S3 S 0.27797(12) 0.24118(6) 0.42810(5) 0.0187(2) Uani 1 1 d . . . . .
S4 S 0.66972(12) 0.29631(6) 0.41010(5) 0.0202(2) Uani 1 1 d . . . . .
S5 S 0.41120(12) 0.57507(6) 0.40664(5) 0.0175(2) Uani 1 1 d . . . . .
S6 S 0.78006(12) 0.54062(7) 0.44744(5) 0.0202(2) Uani 1 1 d . . . . .
N1 N 0.0085(4) 0.34589(19) 0.21196(16) 0.0141(6) Uani 1 1 d . . . . .
N2 N 0.5252(4) 0.1487(2) 0.42911(16) 0.0170(7) Uani 1 1 d . . . . .
N3 N 0.7142(4) 0.6292(2) 0.35464(16) 0.0168(7) Uani 1 1 d . . . . .
O1 O -0.2051(5) 0.4419(3) 0.1368(2) 0.0577(12) Uani 1 1 d D . . . .
H1B H -0.271(6) 0.475(3) 0.131(3) 0.069 Uiso 1 1 d D U . . .
O2 O 0.5334(4) 0.1090(2) 0.56970(17) 0.0340(8) Uani 1 1 d D . . . .
H2B H 0.613(6) 0.157(2) 0.579(3) 0.066(19) Uiso 1 1 d D . . . .
O3 O 1.2225(3) 0.7323(2) 0.39781(17) 0.0267(7) Uani 1 1 d D . . . .
H3B H 1.255(6) 0.6879(18) 0.399(3) 0.039(14) Uiso 1 1 d D . . . .
C1 C 0.174(3) 0.2274(15) -0.0588(12) 0.036(4) Uani 0.428(14) 1 d . U P A 1
H1 H 0.102637 0.259557 -0.079092 0.043 Uiso 0.428(14) 1 calc R U P A 1
C2 C 0.317(3) 0.2587(10) 0.0021(11) 0.033(4) Uani 0.428(14) 1 d . U P A 1
H2 H 0.360077 0.315687 0.030831 0.040 Uiso 0.428(14) 1 calc R U P A 1
C3 C 0.3879(18) 0.1917(13) 0.0148(8) 0.026(3) Uani 0.428(14) 1 d . U P A 1
H3 H 0.486093 0.194919 0.053685 0.031 Uiso 0.428(14) 1 calc R U P A 1
C4 C 0.285(2) 0.1191(10) -0.0413(11) 0.030(4) Uani 0.428(14) 1 d . U P A 1
H4 H 0.303870 0.064429 -0.047772 0.036 Uiso 0.428(14) 1 calc R U P A 1
C5 C 0.150(2) 0.1413(16) -0.0861(11) 0.039(5) Uani 0.428(14) 1 d . U P A 1
H5 H 0.059298 0.104442 -0.127335 0.047 Uiso 0.428(14) 1 calc R U P A 1
C1A C 0.2364(18) 0.2623(7) -0.0257(7) 0.023(2) Uani 0.572(14) 1 d . U P A 2
H1A H 0.218346 0.317312 -0.017815 0.028 Uiso 0.572(14) 1 calc R U P A 2
C2A C 0.3758(13) 0.2389(10) 0.0176(6) 0.029(3) Uani 0.572(14) 1 d . U P A 2
H2A H 0.466591 0.274861 0.059199 0.034 Uiso 0.572(14) 1 calc R U P A 2
C3A C 0.3536(19) 0.1511(10) -0.0135(8) 0.032(3) Uani 0.572(14) 1 d . U P A 2
H3A H 0.427043 0.117788 0.003976 0.038 Uiso 0.572(14) 1 calc R U P A 2
C4A C 0.203(2) 0.1225(7) -0.0748(8) 0.027(3) Uani 0.572(14) 1 d . U P A 2
H4A H 0.157944 0.066565 -0.105927 0.032 Uiso 0.572(14) 1 calc R U P A 2
C5A C 0.1293(14) 0.1911(9) -0.0820(6) 0.023(3) Uani 0.572(14) 1 d . U P A 2
H5A H 0.026428 0.189304 -0.118310 0.028 Uiso 0.572(14) 1 calc R U P A 2
C6 C 0.1006(5) 0.1724(3) 0.1255(2) 0.0200(8) Uani 1 1 d . . . . .
H6 H 0.202686 0.185206 0.165707 0.024 Uiso 1 1 calc R U . . .
C7 C 0.0133(5) 0.0920(3) 0.0770(2) 0.0224(9) Uani 1 1 d . . . . .
H7 H 0.047243 0.041517 0.078458 0.027 Uiso 1 1 calc R U . . .
C8 C -0.1338(5) 0.0996(3) 0.0257(2) 0.0227(9) Uani 1 1 d . . . . .
H8 H -0.215557 0.055164 -0.013300 0.027 Uiso 1 1 calc R U . . .
C9 C -0.1380(5) 0.1851(3) 0.0427(2) 0.0188(8) Uani 1 1 d . . . . .
H9 H -0.224189 0.207772 0.017510 0.023 Uiso 1 1 calc R U . . .
C10 C 0.0103(5) 0.2312(2) 0.10429(19) 0.0156(8) Uani 1 1 d . . . . .
C11 C 0.0656(5) 0.3240(2) 0.14021(19) 0.0168(8) Uani 1 1 d . . . . .
H11A H 0.202783 0.344529 0.147594 0.020 Uiso 1 1 calc R U . . .
H11B H 0.006783 0.352216 0.107250 0.020 Uiso 1 1 calc R U . . .
C12 C -0.1910(5) 0.3457(3) 0.2082(2) 0.0198(8) Uani 1 1 d . . . . .
H12A H -0.230632 0.331783 0.251877 0.024 Uiso 1 1 calc R U . . .
H12B H -0.266568 0.301463 0.163686 0.024 Uiso 1 1 calc R U . . .
C13 C -0.2287(6) 0.4280(3) 0.2056(2) 0.0314(10) Uani 1 1 d . . . . .
H13A H -0.357901 0.428142 0.212137 0.038 Uiso 1 1 calc R U . . .
H13B H -0.141825 0.473669 0.246372 0.038 Uiso 1 1 calc R U . . .
C14 C 0.1234(5) 0.3599(2) 0.2759(2) 0.0165(8) Uani 1 1 d . . . . .
C15 C 0.3184(5) -0.0002(3) 0.2147(3) 0.0345(12) Uani 1 1 d . . . . .
H15 H 0.239214 -0.038766 0.232360 0.041 Uiso 1 1 calc R U . . .
C16 C 0.3648(5) 0.0881(3) 0.2435(2) 0.0314(11) Uani 1 1 d . . . . .
H16 H 0.321715 0.119279 0.283401 0.038 Uiso 1 1 calc R U . . .
C17 C 0.4855(6) 0.1213(3) 0.2026(3) 0.0355(12) Uani 1 1 d . . . . .
H17 H 0.540377 0.179073 0.210356 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5118(6) 0.0537(4) 0.1475(2) 0.0390(13) Uani 1 1 d . . . . .
H18 H 0.585593 0.058083 0.111398 0.047 Uiso 1 1 calc R U . . .
C19 C 0.4085(6) -0.0212(3) 0.1562(2) 0.0379(12) Uani 1 1 d . . . . .
H19 H 0.401497 -0.076363 0.127190 0.045 Uiso 1 1 calc R U . . .
C20 C 0.8558(5) 0.1128(3) 0.3117(2) 0.0271(10) Uani 1 1 d . . . . .
H20 H 0.909174 0.170521 0.318481 0.033 Uiso 1 1 calc R U . . .
C21 C 0.8750(5) 0.0453(3) 0.2553(2) 0.0317(11) Uani 1 1 d . . . . .
H21 H 0.943178 0.049722 0.217434 0.038 Uiso 1 1 calc R U . . .
C22 C 0.7749(5) -0.0305(3) 0.2647(2) 0.0282(10) Uani 1 1 d . . . . .
H22 H 0.764638 -0.085486 0.234532 0.034 Uiso 1 1 calc R U . . .
C23 C 0.6927(5) -0.0094(3) 0.3275(2) 0.0225(9) Uani 1 1 d . . . . .
H23 H 0.617960 -0.047982 0.346573 0.027 Uiso 1 1 calc R U . . .
C24 C 0.7418(5) 0.0793(3) 0.3568(2) 0.0187(8) Uani 1 1 d . . . . .
C25 C 0.7093(5) 0.1295(3) 0.4283(2) 0.0210(8) Uani 1 1 d . . . . .
H25A H 0.730140 0.099006 0.465370 0.025 Uiso 1 1 calc R U . . .
H25B H 0.805798 0.183311 0.445064 0.025 Uiso 1 1 calc R U . . .
C26 C 0.3788(5) 0.0844(3) 0.4417(2) 0.0246(9) Uani 1 1 d . . . . .
H26A H 0.407659 0.029100 0.425896 0.030 Uiso 1 1 calc R U . . .
H26B H 0.257408 0.081198 0.411172 0.030 Uiso 1 1 calc R U . . .
C27 C 0.3632(6) 0.1035(3) 0.5221(2) 0.0315(11) Uani 1 1 d . . . . .
H27A H 0.327160 0.157264 0.536953 0.038 Uiso 1 1 calc R U . . .
H27B H 0.263233 0.059019 0.528029 0.038 Uiso 1 1 calc R U . . .
C28 C 0.4976(5) 0.2213(2) 0.42340(19) 0.0175(8) Uani 1 1 d . . . . .
C29 C 0.1583(18) 0.6841(10) 0.1828(8) 0.032(4) Uani 0.428(14) 1 d G U P A 1
H29 H 0.101235 0.676310 0.222779 0.039 Uiso 0.428(14) 1 calc R U P A 1
C30 C 0.3141(18) 0.7499(8) 0.1866(6) 0.034(4) Uani 0.428(14) 1 d G U P A 1
H30 H 0.379586 0.793778 0.229562 0.041 Uiso 0.428(14) 1 calc R U P A 1
C31 C 0.355(2) 0.7385(11) 0.1149(8) 0.024(3) Uani 0.428(14) 1 d G U P A 1
H31 H 0.452331 0.773448 0.101448 0.029 Uiso 0.428(14) 1 calc R U P A 1
C32 C 0.224(3) 0.6657(13) 0.0668(6) 0.041(7) Uani 0.428(14) 1 d G U P A 1
H32 H 0.218939 0.643415 0.015486 0.049 Uiso 0.428(14) 1 calc R U P A 1
C33 C 0.1027(19) 0.6321(9) 0.1087(9) 0.043(4) Uani 0.428(14) 1 d G U P A 1
H33 H 0.001950 0.583380 0.090472 0.051 Uiso 0.428(14) 1 calc R U P A 1
C29A C 0.2520(16) 0.7240(7) 0.1872(4) 0.038(3) Uani 0.572(14) 1 d G U P A 2
H29A H 0.286018 0.760167 0.236238 0.046 Uiso 0.572(14) 1 calc R U P A 2
C30A C 0.3319(19) 0.7372(8) 0.1266(7) 0.043(4) Uani 0.572(14) 1 d G U P A 2
H30A H 0.428798 0.783780 0.128047 0.051 Uiso 0.572(14) 1 calc R U P A 2
C31A C 0.242(2) 0.6686(10) 0.0636(5) 0.041(6) Uani 0.572(14) 1 d G U P A 2
H31A H 0.267403 0.661197 0.015380 0.049 Uiso 0.572(14) 1 calc R U P A 2
C32A C 0.1058(15) 0.6130(7) 0.0851(5) 0.036(3) Uani 0.572(14) 1 d G U P A 2
H32A H 0.024875 0.561822 0.053939 0.043 Uiso 0.572(14) 1 calc R U P A 2
C33A C 0.1122(12) 0.6472(7) 0.1615(5) 0.028(2) Uani 0.572(14) 1 d G U P A 2
H33A H 0.036380 0.622989 0.190437 0.034 Uiso 0.572(14) 1 calc R U P A 2
C34 C 0.6434(5) 0.6349(3) 0.1709(2) 0.0218(9) Uani 1 1 d . . . . .
H34 H 0.744437 0.681331 0.175772 0.026 Uiso 1 1 calc R U . . .
C35 C 0.5537(5) 0.5709(3) 0.1048(2) 0.0274(10) Uani 1 1 d . . . . .
H35 H 0.584085 0.567082 0.057679 0.033 Uiso 1 1 calc R U . . .
C36 C 0.4098(6) 0.5129(3) 0.1211(2) 0.0299(10) Uani 1 1 d . . . . .
H36 H 0.328020 0.463943 0.086942 0.036 Uiso 1 1 calc R U . . .
C37 C 0.4109(5) 0.5417(3) 0.1974(2) 0.0240(9) Uani 1 1 d . . . . .
H37 H 0.329273 0.515163 0.223110 0.029 Uiso 1 1 calc R U . . .
C38 C 0.5546(5) 0.6172(3) 0.2293(2) 0.0187(8) Uani 1 1 d . . . . .
C39 C 0.6029(5) 0.6680(3) 0.3085(2) 0.0207(9) Uani 1 1 d . . . . .
H39A H 0.675438 0.725221 0.312905 0.025 Uiso 1 1 calc R U . . .
H39B H 0.486695 0.672644 0.326725 0.025 Uiso 1 1 calc R U . . .
C40 C 0.9118(5) 0.6406(3) 0.3482(2) 0.0209(9) Uani 1 1 d . . . . .
H40A H 0.925009 0.647814 0.299235 0.025 Uiso 1 1 calc R U . . .
H40B H 0.953744 0.590110 0.352438 0.025 Uiso 1 1 calc R U . . .
C41 C 1.0335(5) 0.7172(3) 0.4086(2) 0.0239(9) Uani 1 1 d . . . . .
H41A H 0.984574 0.766842 0.407337 0.029 Uiso 1 1 calc R U . . .
H41B H 1.029956 0.707810 0.457455 0.029 Uiso 1 1 calc R U . . .
C42 C 0.6424(5) 0.5863(2) 0.39827(18) 0.0153(8) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Bi S3 2.6688(10) . ?
Bi S2 2.6846(9) . ?
Bi S1 2.7752(9) . ?
Bi S4 2.8228(10) . ?
Bi S6 3.0697(10) 2_666 ?
Bi S5 3.1275(10) . ?
Bi S6 3.1651(10) . ?
Fe1 C1 2.008(15) . ?
Fe1 C2 2.010(14) . ?
Fe1 C3 2.020(13) . ?
Fe1 C5 2.022(19) . ?
Fe1 C10 2.024(4) . ?
Fe1 C9 2.035(4) . ?
Fe1 C4 2.036(13) . ?
Fe1 C8 2.043(4) . ?
Fe1 C3A 2.044(10) . ?
Fe1 C6 2.045(4) . ?
Fe1 C4A 2.046(12) . ?
Fe1 C7 2.051(4) . ?
Fe2 C19 2.025(4) . ?
Fe2 C18 2.026(4) . ?
Fe2 C17 2.028(4) . ?
Fe2 C22 2.031(4) . ?
Fe2 C21 2.031(4) . ?
Fe2 C15 2.038(4) . ?
Fe2 C23 2.041(3) . ?
Fe2 C20 2.044(4) . ?
Fe2 C16 2.050(4) . ?
Fe2 C24 2.050(4) . ?
Fe3 C29A 2.000(10) . ?
Fe3 C30A 2.013(16) . ?
Fe3 C33 2.015(16) . ?
Fe3 C35 2.022(4) . ?
Fe3 C33A 2.028(8) . ?
Fe3 C32 2.03(2) . ?
Fe3 C34 2.031(3) . ?
Fe3 C36 2.034(5) . ?
Fe3 C37 2.036(4) . ?
Fe3 C38 2.043(3) . ?
Fe3 C31A 2.048(17) . ?
Fe3 C32A 2.057(11) . ?
S1 C14 1.703(4) . ?
S2 C14 1.746(4) . ?
S3 C28 1.749(4) . ?
S4 C28 1.712(4) . ?
S5 C42 1.732(4) . ?
S6 C42 1.721(3) . ?
N1 C14 1.328(4) . ?
N1 C11 1.474(4) . ?
N1 C12 1.480(4) . ?
N2 C28 1.322(5) . ?
N2 C26 1.472(4) . ?
N2 C25 1.477(5) . ?
N3 C42 1.337(4) . ?
N3 C40 1.474(4) . ?
N3 C39 1.488(4) . ?
O1 C13 1.422(5) . ?
O1 H1B 0.839(19) . ?
O2 C27 1.426(5) . ?
O2 H2B 0.869(19) . ?
O3 C41 1.435(4) . ?
O3 H3B 0.845(19) . ?
C1 C2 1.37(2) . ?
C1 C5 1.39(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.41(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.40(2) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C1A C5A 1.406(12) . ?
C1A C2A 1.420(13) . ?
C1A H1A 0.9500 . ?
C2A C3A 1.428(15) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.415(16) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.413(15) . ?
C4A H4A 0.9500 . ?
C5A H5A 0.9500 . ?
C6 C7 1.410(5) . ?
C6 C10 1.421(5) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.415(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.430(5) . ?
C9 H9 0.9500 . ?
C10 C11 1.498(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.495(5) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C15 C19 1.392(6) . ?
C15 C16 1.415(6) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(6) . ?
C16 H16 0.9500 . ?
C17 C18 1.418(7) . ?
C17 H17 0.9500 . ?
C18 C19 1.410(7) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C20 C21 1.411(6) . ?
C20 C24 1.432(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.420(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.423(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.421(5) . ?
C23 H23 0.9500 . ?
C24 C25 1.499(5) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.517(6) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C29 C30 1.4200 . ?
C29 C33 1.4200 . ?
C29 H29 0.9500 . ?
C30 C31 1.4200 . ?
C30 H30 0.9500 . ?
C31 C32 1.4200 . ?
C31 H31 0.9500 . ?
C32 C33 1.4200 . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C29A C30A 1.4200 . ?
C29A C33A 1.4200 . ?
C29A H29A 0.9500 . ?
C30A C31A 1.4200 . ?
C30A H30A 0.9500 . ?
C31A C32A 1.4200 . ?
C31A H31A 0.9500 . ?
C32A C33A 1.4200 . ?
C32A H32A 0.9500 . ?
C33A H33A 0.9500 . ?
C34 C35 1.416(6) . ?
C34 C38 1.440(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.428(6) . ?
C35 H35 0.9500 . ?
C36 C37 1.414(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.426(5) . ?
C37 H37 0.9500 . ?
C38 C39 1.494(5) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.524(5) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 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
S3 Bi S2 91.85(3) . . ?
S3 Bi S1 84.57(3) . . ?
S2 Bi S1 65.84(3) . . ?
S3 Bi S4 65.66(3) . . ?
S2 Bi S4 82.79(3) . . ?
S1 Bi S4 136.01(3) . . ?
S3 Bi S6 88.58(3) . 2_666 ?
S2 Bi S6 140.76(3) . 2_666 ?
S1 Bi S6 75.16(3) . 2_666 ?
S4 Bi S6 131.83(3) . 2_666 ?
S3 Bi S5 158.30(3) . . ?
S2 Bi S5 83.78(3) . . ?
S1 Bi S5 74.23(3) . . ?
S4 Bi S5 134.22(2) . . ?
S6 Bi S5 81.67(3) 2_666 . ?
S3 Bi S6 145.39(3) . . ?
S2 Bi S6 95.42(3) . . ?
S1 Bi S6 129.10(3) . . ?
S4 Bi S6 81.74(3) . . ?
S6 Bi S6 106.12(2) 2_666 . ?
S5 Bi S6 56.31(2) . . ?
C1 Fe1 C2 39.9(6) . . ?
C1 Fe1 C3 68.1(6) . . ?
C2 Fe1 C3 40.9(5) . . ?
C1 Fe1 C5 40.4(7) . . ?
C2 Fe1 C5 68.1(7) . . ?
C3 Fe1 C5 68.7(6) . . ?
C1 Fe1 C10 120.1(6) . . ?
C2 Fe1 C10 107.2(4) . . ?
C3 Fe1 C10 125.0(5) . . ?
C5 Fe1 C10 154.8(7) . . ?
C1 Fe1 C9 110.1(4) . . ?
C2 Fe1 C9 127.7(6) . . ?
C3 Fe1 C9 164.3(6) . . ?
C5 Fe1 C9 120.8(5) . . ?
C10 Fe1 C9 41.26(14) . . ?
C1 Fe1 C4 67.4(7) . . ?
C2 Fe1 C4 67.9(6) . . ?
C3 Fe1 C4 40.7(5) . . ?
C5 Fe1 C4 40.4(6) . . ?
C10 Fe1 C4 162.9(6) . . ?
C9 Fe1 C4 154.4(6) . . ?
C1 Fe1 C8 129.1(6) . . ?
C2 Fe1 C8 165.8(7) . . ?
C3 Fe1 C8 152.5(6) . . ?
C5 Fe1 C8 109.2(6) . . ?
C10 Fe1 C8 68.99(16) . . ?
C9 Fe1 C8 40.60(15) . . ?
C4 Fe1 C8 119.7(5) . . ?
C10 Fe1 C3A 144.2(5) . . ?
C9 Fe1 C3A 174.5(5) . . ?
C8 Fe1 C3A 136.0(5) . . ?
C1 Fe1 C6 153.6(8) . . ?
C2 Fe1 C6 118.6(6) . . ?
C3 Fe1 C6 105.9(4) . . ?
C5 Fe1 C6 163.6(8) . . ?
C10 Fe1 C6 40.89(14) . . ?
C9 Fe1 C6 68.41(14) . . ?
C4 Fe1 C6 125.7(6) . . ?
C8 Fe1 C6 68.06(15) . . ?
C3A Fe1 C6 115.5(4) . . ?
C10 Fe1 C4A 171.8(4) . . ?
C9 Fe1 C4A 134.2(5) . . ?
C8 Fe1 C4A 111.9(4) . . ?
C3A Fe1 C4A 40.5(4) . . ?
C6 Fe1 C4A 147.3(4) . . ?
C1 Fe1 C7 165.7(8) . . ?
C2 Fe1 C7 152.3(7) . . ?
C3 Fe1 C7 117.6(5) . . ?
C5 Fe1 C7 127.2(7) . . ?
C10 Fe1 C7 68.68(16) . . ?
C9 Fe1 C7 68.19(15) . . ?
C4 Fe1 C7 107.6(5) . . ?
C8 Fe1 C7 40.44(14) . . ?
C3A Fe1 C7 111.9(3) . . ?
C6 Fe1 C7 40.28(15) . . ?
C4A Fe1 C7 117.7(3) . . ?
C19 Fe2 C18 40.74(19) . . ?
C19 Fe2 C17 68.51(19) . . ?
C18 Fe2 C17 40.94(19) . . ?
C19 Fe2 C22 106.48(19) . . ?
C18 Fe2 C22 120.81(19) . . ?
C17 Fe2 C22 157.21(18) . . ?
C19 Fe2 C21 121.03(19) . . ?
C18 Fe2 C21 104.92(17) . . ?
C17 Fe2 C21 121.16(18) . . ?
C22 Fe2 C21 40.91(17) . . ?
C19 Fe2 C15 40.06(18) . . ?
C18 Fe2 C15 67.86(17) . . ?
C17 Fe2 C15 67.91(17) . . ?
C22 Fe2 C15 123.43(19) . . ?
C21 Fe2 C15 158.0(2) . . ?
C19 Fe2 C23 123.37(19) . . ?
C18 Fe2 C23 158.2(2) . . ?
C17 Fe2 C23 160.2(2) . . ?
C22 Fe2 C23 40.92(15) . . ?
C21 Fe2 C23 68.73(16) . . ?
C15 Fe2 C23 109.81(16) . . ?
C19 Fe2 C20 156.93(18) . . ?
C18 Fe2 C20 121.00(18) . . ?
C17 Fe2 C20 106.90(18) . . ?
C22 Fe2 C20 68.52(18) . . ?
C21 Fe2 C20 40.53(17) . . ?
C15 Fe2 C20 161.1(2) . . ?
C23 Fe2 C20 68.51(16) . . ?
C19 Fe2 C16 67.95(18) . . ?
C18 Fe2 C16 67.98(18) . . ?
C17 Fe2 C16 40.07(17) . . ?
C22 Fe2 C16 160.57(18) . . ?
C21 Fe2 C16 158.1(2) . . ?
C15 Fe2 C16 40.50(18) . . ?
C23 Fe2 C16 125.35(17) . . ?
C20 Fe2 C16 123.97(19) . . ?
C19 Fe2 C24 160.25(18) . . ?
C18 Fe2 C24 158.4(2) . . ?
C17 Fe2 C24 123.38(19) . . ?
C22 Fe2 C24 68.72(16) . . ?
C21 Fe2 C24 68.70(16) . . ?
C15 Fe2 C24 125.48(17) . . ?
C23 Fe2 C24 40.63(15) . . ?
C20 Fe2 C24 40.93(14) . . ?
C16 Fe2 C24 109.85(16) . . ?
C29A Fe3 C30A 41.4(2) . . ?
C29A Fe3 C35 159.4(4) . . ?
C30A Fe3 C35 121.8(4) . . ?
C33 Fe3 C35 134.7(5) . . ?
C29A Fe3 C33A 41.27(15) . . ?
C30A Fe3 C33A 69.3(3) . . ?
C35 Fe3 C33A 157.2(4) . . ?
C33 Fe3 C32 41.1(4) . . ?
C35 Fe3 C32 109.1(5) . . ?
C29A Fe3 C34 124.8(3) . . ?
C30A Fe3 C34 110.1(4) . . ?
C33 Fe3 C34 170.5(5) . . ?
C35 Fe3 C34 40.90(16) . . ?
C33A Fe3 C34 159.7(3) . . ?
C32 Fe3 C34 129.5(5) . . ?
C29A Fe3 C36 159.0(4) . . ?
C30A Fe3 C36 155.3(4) . . ?
C33 Fe3 C36 113.0(4) . . ?
C35 Fe3 C36 41.25(16) . . ?
C33A Fe3 C36 120.3(3) . . ?
C32 Fe3 C36 118.3(5) . . ?
C34 Fe3 C36 69.19(17) . . ?
C29A Fe3 C37 124.8(3) . . ?
C30A Fe3 C37 163.8(4) . . ?
C33 Fe3 C37 119.0(4) . . ?
C35 Fe3 C37 68.85(16) . . ?
C33A Fe3 C37 105.6(3) . . ?
C32 Fe3 C37 151.0(5) . . ?
C34 Fe3 C37 69.05(15) . . ?
C36 Fe3 C37 40.66(16) . . ?
C29A Fe3 C38 109.8(3) . . ?
C30A Fe3 C38 127.8(4) . . ?
C33 Fe3 C38 148.0(5) . . ?
C35 Fe3 C38 69.24(16) . . ?
C33A Fe3 C38 121.9(2) . . ?
C32 Fe3 C38 167.6(5) . . ?
C34 Fe3 C38 41.39(14) . . ?
C36 Fe3 C38 69.08(16) . . ?
C37 Fe3 C38 40.94(15) . . ?
C29A Fe3 C31A 69.2(4) . . ?
C30A Fe3 C31A 40.9(3) . . ?
C35 Fe3 C31A 105.8(4) . . ?
C33A Fe3 C31A 68.6(3) . . ?
C34 Fe3 C31A 125.1(3) . . ?
C36 Fe3 C31A 117.9(4) . . ?
C37 Fe3 C31A 153.0(4) . . ?
C38 Fe3 C31A 164.0(3) . . ?
C29A Fe3 C32A 69.0(2) . . ?
C30A Fe3 C32A 68.7(4) . . ?
C35 Fe3 C32A 120.9(3) . . ?
C33A Fe3 C32A 40.67(15) . . ?
C34 Fe3 C32A 159.4(3) . . ?
C36 Fe3 C32A 102.9(3) . . ?
C37 Fe3 C32A 118.0(3) . . ?
C38 Fe3 C32A 155.2(3) . . ?
C31A Fe3 C32A 40.5(3) . . ?
C14 S1 Bi 86.62(12) . . ?
C14 S2 Bi 88.69(12) . . ?
C28 S3 Bi 89.65(13) . . ?
C28 S4 Bi 85.41(13) . . ?
C42 S5 Bi 87.54(12) . . ?
C42 S6 Bi 85.71(12) . 2_666 ?
C42 S6 Bi 86.51(12) . . ?
Bi S6 Bi 73.88(2) 2_666 . ?
C14 N1 C11 123.0(3) . . ?
C14 N1 C12 121.4(3) . . ?
C11 N1 C12 115.5(3) . . ?
C28 N2 C26 122.3(3) . . ?
C28 N2 C25 121.8(3) . . ?
C26 N2 C25 115.8(3) . . ?
C42 N3 C40 121.8(3) . . ?
C42 N3 C39 123.3(3) . . ?
C40 N3 C39 114.9(3) . . ?
C13 O1 H1B 105(4) . . ?
C27 O2 H2B 112(3) . . ?
C41 O3 H3B 105(3) . . ?
C2 C1 C5 109.5(14) . . ?
C2 C1 Fe1 70.1(9) . . ?
C5 C1 Fe1 70.4(10) . . ?
C2 C1 H1 125.2 . . ?
C5 C1 H1 125.2 . . ?
Fe1 C1 H1 125.9 . . ?
C1 C2 C3 108.3(13) . . ?
C1 C2 Fe1 70.0(9) . . ?
C3 C2 Fe1 69.9(8) . . ?
C1 C2 H2 125.8 . . ?
C3 C2 H2 125.8 . . ?
Fe1 C2 H2 125.8 . . ?
C4 C3 C2 106.6(14) . . ?
C4 C3 Fe1 70.2(8) . . ?
C2 C3 Fe1 69.1(8) . . ?
C4 C3 H3 126.7 . . ?
C2 C3 H3 126.7 . . ?
Fe1 C3 H3 125.5 . . ?
C5 C4 C3 108.5(15) . . ?
C5 C4 Fe1 69.3(10) . . ?
C3 C4 Fe1 69.1(8) . . ?
C5 C4 H4 125.8 . . ?
C3 C4 H4 125.8 . . ?
Fe1 C4 H4 127.4 . . ?
C1 C5 C4 107.0(15) . . ?
C1 C5 Fe1 69.3(10) . . ?
C4 C5 Fe1 70.3(9) . . ?
C1 C5 H5 126.5 . . ?
C4 C5 H5 126.5 . . ?
Fe1 C5 H5 125.5 . . ?
C5A C1A C2A 109.1(10) . . ?
C5A C1A Fe1 69.9(5) . . ?
C2A C1A Fe1 69.9(6) . . ?
C5A C1A H1A 125.4 . . ?
C2A C1A H1A 125.4 . . ?
Fe1 C1A H1A 126.4 . . ?
C1A C2A C3A 106.9(9) . . ?
C1A C2A Fe1 69.8(5) . . ?
C3A C2A Fe1 69.1(6) . . ?
C1A C2A H2A 126.5 . . ?
C3A C2A H2A 126.5 . . ?
Fe1 C2A H2A 126.2 . . ?
C4A C3A C2A 107.8(9) . . ?
C4A C3A Fe1 69.8(6) . . ?
C2A C3A Fe1 70.2(6) . . ?
C4A C3A H3A 126.1 . . ?
C2A C3A H3A 126.1 . . ?
Fe1 C3A H3A 125.4 . . ?
C5A C4A C3A 108.6(9) . . ?
C5A C4A Fe1 70.3(6) . . ?
C3A C4A Fe1 69.7(6) . . ?
C5A C4A H4A 125.7 . . ?
C3A C4A H4A 125.7 . . ?
Fe1 C4A H4A 125.9 . . ?
C1A C5A C4A 107.5(9) . . ?
C1A C5A Fe1 70.1(5) . . ?
C4A C5A Fe1 69.4(6) . . ?
C1A C5A H5A 126.2 . . ?
C4A C5A H5A 126.2 . . ?
Fe1 C5A H5A 125.8 . . ?
C7 C6 C10 108.6(3) . . ?
C7 C6 Fe1 70.1(2) . . ?
C10 C6 Fe1 68.77(19) . . ?
C7 C6 H6 125.7 . . ?
C10 C6 H6 125.7 . . ?
Fe1 C6 H6 127.0 . . ?
C6 C7 C8 108.1(4) . . ?
C6 C7 Fe1 69.6(2) . . ?
C8 C7 Fe1 69.5(2) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
Fe1 C7 H7 126.6 . . ?
C9 C8 C7 108.1(4) . . ?
C9 C8 Fe1 69.4(2) . . ?
C7 C8 Fe1 70.1(2) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 126.1 . . ?
C8 C9 C10 108.1(3) . . ?
C8 C9 Fe1 70.0(2) . . ?
C10 C9 Fe1 68.9(2) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe1 C9 H9 126.7 . . ?
C6 C10 C9 107.1(3) . . ?
C6 C10 C11 125.3(3) . . ?
C9 C10 C11 127.6(3) . . ?
C6 C10 Fe1 70.3(2) . . ?
C9 C10 Fe1 69.8(2) . . ?
C11 C10 Fe1 124.3(2) . . ?
N1 C11 C10 111.6(3) . . ?
N1 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N1 C12 C13 112.7(3) . . ?
N1 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N1 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
O1 C13 C12 109.9(4) . . ?
O1 C13 H13A 109.7 . . ?
C12 C13 H13A 109.7 . . ?
O1 C13 H13B 109.7 . . ?
C12 C13 H13B 109.7 . . ?
H13A C13 H13B 108.2 . . ?
N1 C14 S1 121.3(3) . . ?
N1 C14 S2 120.0(3) . . ?
S1 C14 S2 118.8(2) . . ?
C19 C15 C16 108.5(4) . . ?
C19 C15 Fe2 69.5(2) . . ?
C16 C15 Fe2 70.2(2) . . ?
C19 C15 H15 125.8 . . ?
C16 C15 H15 125.8 . . ?
Fe2 C15 H15 126.1 . . ?
C17 C16 C15 107.7(4) . . ?
C17 C16 Fe2 69.1(2) . . ?
C15 C16 Fe2 69.3(2) . . ?
C17 C16 H16 126.1 . . ?
C15 C16 H16 126.1 . . ?
Fe2 C16 H16 127.0 . . ?
C16 C17 C18 108.1(4) . . ?
C16 C17 Fe2 70.8(2) . . ?
C18 C17 Fe2 69.5(2) . . ?
C16 C17 H17 125.9 . . ?
C18 C17 H17 125.9 . . ?
Fe2 C17 H17 125.4 . . ?
C19 C18 C17 107.5(4) . . ?
C19 C18 Fe2 69.6(2) . . ?
C17 C18 Fe2 69.6(2) . . ?
C19 C18 H18 126.2 . . ?
C17 C18 H18 126.2 . . ?
Fe2 C18 H18 126.2 . . ?
C15 C19 C18 108.1(5) . . ?
C15 C19 Fe2 70.5(2) . . ?
C18 C19 Fe2 69.7(2) . . ?
C15 C19 H19 125.9 . . ?
C18 C19 H19 125.9 . . ?
Fe2 C19 H19 125.5 . . ?
C21 C20 C24 108.2(4) . . ?
C21 C20 Fe2 69.2(2) . . ?
C24 C20 Fe2 69.8(2) . . ?
C21 C20 H20 125.9 . . ?
C24 C20 H20 125.9 . . ?
Fe2 C20 H20 126.7 . . ?
C20 C21 C22 108.3(4) . . ?
C20 C21 Fe2 70.2(2) . . ?
C22 C21 Fe2 69.5(2) . . ?
C20 C21 H21 125.9 . . ?
C22 C21 H21 125.9 . . ?
Fe2 C21 H21 125.9 . . ?
C21 C22 C23 107.9(4) . . ?
C21 C22 Fe2 69.6(2) . . ?
C23 C22 Fe2 69.9(2) . . ?
C21 C22 H22 126.0 . . ?
C23 C22 H22 126.0 . . ?
Fe2 C22 H22 126.1 . . ?
C24 C23 C22 108.2(4) . . ?
C24 C23 Fe2 70.0(2) . . ?
C22 C23 Fe2 69.2(2) . . ?
C24 C23 H23 125.9 . . ?
C22 C23 H23 125.9 . . ?
Fe2 C23 H23 126.5 . . ?
C23 C24 C20 107.5(4) . . ?
C23 C24 C25 127.2(3) . . ?
C20 C24 C25 124.7(4) . . ?
C23 C24 Fe2 69.3(2) . . ?
C20 C24 Fe2 69.3(2) . . ?
C25 C24 Fe2 133.9(2) . . ?
N2 C25 C24 117.9(3) . . ?
N2 C25 H25A 107.8 . . ?
C24 C25 H25A 107.8 . . ?
N2 C25 H25B 107.8 . . ?
C24 C25 H25B 107.8 . . ?
H25A C25 H25B 107.2 . . ?
N2 C26 C27 111.8(3) . . ?
N2 C26 H26A 109.3 . . ?
C27 C26 H26A 109.3 . . ?
N2 C26 H26B 109.3 . . ?
C27 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
O2 C27 C26 112.6(3) . . ?
O2 C27 H27A 109.1 . . ?
C26 C27 H27A 109.1 . . ?
O2 C27 H27B 109.1 . . ?
C26 C27 H27B 109.1 . . ?
H27A C27 H27B 107.8 . . ?
N2 C28 S4 121.9(3) . . ?
N2 C28 S3 119.3(3) . . ?
S4 C28 S3 118.8(2) . . ?
C30 C29 C33 108.0 . . ?
C30 C29 Fe3 72.1(6) . . ?
C33 C29 Fe3 67.4(7) . . ?
C30 C29 H29 126.0 . . ?
C33 C29 H29 126.0 . . ?
Fe3 C29 H29 126.0 . . ?
C29 C30 C31 108.0 . . ?
C29 C30 Fe3 68.4(5) . . ?
C31 C30 Fe3 69.3(7) . . ?
C29 C30 H30 126.0 . . ?
C31 C30 H30 126.0 . . ?
Fe3 C30 H30 127.9 . . ?
C32 C31 C30 108.0 . . ?
C32 C31 Fe3 67.3(6) . . ?
C30 C31 Fe3 71.4(6) . . ?
C32 C31 H31 126.0 . . ?
C30 C31 H31 126.0 . . ?
Fe3 C31 H31 126.8 . . ?
C33 C32 C31 108.0 . . ?
C33 C32 Fe3 68.9(6) . . ?
C31 C32 Fe3 72.4(6) . . ?
C33 C32 H32 126.0 . . ?
C31 C32 H32 126.0 . . ?
Fe3 C32 H32 124.2 . . ?
C32 C33 C29 108.0 . . ?
C32 C33 Fe3 70.0(8) . . ?
C29 C33 Fe3 72.0(6) . . ?
C32 C33 H33 126.0 . . ?
C29 C33 H33 126.0 . . ?
Fe3 C33 H33 123.7 . . ?
C30A C29A C33A 108.0 . . ?
C30A C29A Fe3 69.7(6) . . ?
C33A C29A Fe3 70.4(4) . . ?
C30A C29A H29A 126.0 . . ?
C33A C29A H29A 126.0 . . ?
Fe3 C29A H29A 125.4 . . ?
C29A C30A C31A 108.0 . . ?
C29A C30A Fe3 68.8(4) . . ?
C31A C30A Fe3 70.9(4) . . ?
C29A C30A H30A 126.0 . . ?
C31A C30A H30A 126.0 . . ?
Fe3 C30A H30A 125.9 . . ?
C32A C31A C30A 108.0 . . ?
C32A C31A Fe3 70.1(4) . . ?
C30A C31A Fe3 68.2(4) . . ?
C32A C31A H31A 126.0 . . ?
C30A C31A H31A 126.0 . . ?
Fe3 C31A H31A 127.2 . . ?
C31A C32A C33A 108.0 . . ?
C31A C32A Fe3 69.4(5) . . ?
C33A C32A Fe3 68.6(4) . . ?
C31A C32A H32A 126.0 . . ?
C33A C32A H32A 126.0 . . ?
Fe3 C32A H32A 127.6 . . ?
C29A C33A C32A 108.0 . . ?
C29A C33A Fe3 68.3(4) . . ?
C32A C33A Fe3 70.8(5) . . ?
C29A C33A H33A 126.0 . . ?
C32A C33A H33A 126.0 . . ?
Fe3 C33A H33A 126.5 . . ?
C35 C34 C38 107.9(3) . . ?
C35 C34 Fe3 69.2(2) . . ?
C38 C34 Fe3 69.76(19) . . ?
C35 C34 H34 126.0 . . ?
C38 C34 H34 126.0 . . ?
Fe3 C34 H34 126.6 . . ?
C34 C35 C36 108.5(4) . . ?
C34 C35 Fe3 69.9(2) . . ?
C36 C35 Fe3 69.8(2) . . ?
C34 C35 H35 125.8 . . ?
C36 C35 H35 125.8 . . ?
Fe3 C35 H35 126.1 . . ?
C37 C36 C35 107.6(4) . . ?
C37 C36 Fe3 69.7(3) . . ?
C35 C36 Fe3 68.9(3) . . ?
C37 C36 H36 126.2 . . ?
C35 C36 H36 126.2 . . ?
Fe3 C36 H36 126.7 . . ?
C36 C37 C38 108.9(3) . . ?
C36 C37 Fe3 69.6(2) . . ?
C38 C37 Fe3 69.8(2) . . ?
C36 C37 H37 125.5 . . ?
C38 C37 H37 125.5 . . ?
Fe3 C37 H37 126.7 . . ?
C37 C38 C34 107.1(4) . . ?
C37 C38 C39 126.2(3) . . ?
C34 C38 C39 126.7(4) . . ?
C37 C38 Fe3 69.3(2) . . ?
C34 C38 Fe3 68.85(19) . . ?
C39 C38 Fe3 126.9(3) . . ?
N3 C39 C38 111.2(3) . . ?
N3 C39 H39A 109.4 . . ?
C38 C39 H39A 109.4 . . ?
N3 C39 H39B 109.4 . . ?
C38 C39 H39B 109.4 . . ?
H39A C39 H39B 108.0 . . ?
N3 C40 C41 110.5(3) . . ?
N3 C40 H40A 109.6 . . ?
C41 C40 H40A 109.6 . . ?
N3 C40 H40B 109.6 . . ?
C41 C40 H40B 109.6 . . ?
H40A C40 H40B 108.1 . . ?
O3 C41 C40 110.0(3) . . ?
O3 C41 H41A 109.7 . . ?
C40 C41 H41A 109.7 . . ?
O3 C41 H41B 109.7 . . ?
C40 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
N3 C42 S6 120.1(3) . . ?
N3 C42 S5 121.3(3) . . ?
S6 C42 S5 118.60(19) . . ?

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
C5 C1 C2 C3 0.1(18) . . . . ?
Fe1 C1 C2 C3 59.6(10) . . . . ?
C5 C1 C2 Fe1 -59.5(12) . . . . ?
C1 C2 C3 C4 0.9(16) . . . . ?
Fe1 C2 C3 C4 60.6(9) . . . . ?
C1 C2 C3 Fe1 -59.6(10) . . . . ?
C2 C3 C4 C5 -1.7(17) . . . . ?
Fe1 C3 C4 C5 58.2(11) . . . . ?
C2 C3 C4 Fe1 -59.9(10) . . . . ?
C2 C1 C5 C4 -1.2(19) . . . . ?
Fe1 C1 C5 C4 -60.5(11) . . . . ?
C2 C1 C5 Fe1 59.3(11) . . . . ?
C3 C4 C5 C1 1.7(18) . . . . ?
Fe1 C4 C5 C1 59.8(12) . . . . ?
C3 C4 C5 Fe1 -58.1(10) . . . . ?
C5A C1A C2A C3A 0.3(11) . . . . ?
Fe1 C1A C2A C3A 59.3(7) . . . . ?
C5A C1A C2A Fe1 -59.1(7) . . . . ?
C1A C2A C3A C4A 0.2(12) . . . . ?
Fe1 C2A C3A C4A 60.0(7) . . . . ?
C1A C2A C3A Fe1 -59.8(7) . . . . ?
C2A C3A C4A C5A -0.6(12) . . . . ?
Fe1 C3A C4A C5A 59.7(8) . . . . ?
C2A C3A C4A Fe1 -60.2(7) . . . . ?
C2A C1A C5A C4A -0.6(12) . . . . ?
Fe1 C1A C5A C4A -59.6(7) . . . . ?
C2A C1A C5A Fe1 59.0(7) . . . . ?
C3A C4A C5A C1A 0.7(12) . . . . ?
Fe1 C4A C5A C1A 60.1(7) . . . . ?
C3A C4A C5A Fe1 -59.3(8) . . . . ?
C10 C6 C7 C8 -0.8(4) . . . . ?
Fe1 C6 C7 C8 -59.0(3) . . . . ?
C10 C6 C7 Fe1 58.2(2) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
Fe1 C7 C8 C9 -59.2(3) . . . . ?
C6 C7 C8 Fe1 59.1(3) . . . . ?
C7 C8 C9 C10 1.1(4) . . . . ?
Fe1 C8 C9 C10 -58.6(2) . . . . ?
C7 C8 C9 Fe1 59.6(3) . . . . ?
C7 C6 C10 C9 1.5(4) . . . . ?
Fe1 C6 C10 C9 60.4(2) . . . . ?
C7 C6 C10 C11 -177.7(3) . . . . ?
Fe1 C6 C10 C11 -118.7(3) . . . . ?
C7 C6 C10 Fe1 -59.0(3) . . . . ?
C8 C9 C10 C6 -1.5(4) . . . . ?
Fe1 C9 C10 C6 -60.8(2) . . . . ?
C8 C9 C10 C11 177.6(3) . . . . ?
Fe1 C9 C10 C11 118.3(4) . . . . ?
C8 C9 C10 Fe1 59.2(3) . . . . ?
C14 N1 C11 C10 97.3(4) . . . . ?
C12 N1 C11 C10 -78.7(4) . . . . ?
C6 C10 C11 N1 -75.2(4) . . . . ?
C9 C10 C11 N1 105.8(4) . . . . ?
Fe1 C10 C11 N1 -164.3(2) . . . . ?
C14 N1 C12 C13 96.3(4) . . . . ?
C11 N1 C12 C13 -87.7(4) . . . . ?
N1 C12 C13 O1 69.3(4) . . . . ?
C11 N1 C14 S1 179.8(3) . . . . ?
C12 N1 C14 S1 -4.6(5) . . . . ?
C11 N1 C14 S2 -1.3(5) . . . . ?
C12 N1 C14 S2 174.4(3) . . . . ?
Bi S1 C14 N1 -178.0(3) . . . . ?
Bi S1 C14 S2 3.1(2) . . . . ?
Bi S2 C14 N1 177.8(3) . . . . ?
Bi S2 C14 S1 -3.2(2) . . . . ?
C19 C15 C16 C17 -0.5(4) . . . . ?
Fe2 C15 C16 C17 58.6(3) . . . . ?
C19 C15 C16 Fe2 -59.1(3) . . . . ?
C15 C16 C17 C18 1.0(4) . . . . ?
Fe2 C16 C17 C18 59.7(3) . . . . ?
C15 C16 C17 Fe2 -58.7(3) . . . . ?
C16 C17 C18 C19 -1.1(4) . . . . ?
Fe2 C17 C18 C19 59.5(3) . . . . ?
C16 C17 C18 Fe2 -60.5(3) . . . . ?
C16 C15 C19 C18 -0.1(4) . . . . ?
Fe2 C15 C19 C18 -59.7(3) . . . . ?
C16 C15 C19 Fe2 59.6(3) . . . . ?
C17 C18 C19 C15 0.8(4) . . . . ?
Fe2 C18 C19 C15 60.2(3) . . . . ?
C17 C18 C19 Fe2 -59.5(3) . . . . ?
C24 C20 C21 C22 -0.3(4) . . . . ?
Fe2 C20 C21 C22 -59.4(2) . . . . ?
C24 C20 C21 Fe2 59.1(2) . . . . ?
C20 C21 C22 C23 0.2(4) . . . . ?
Fe2 C21 C22 C23 -59.6(2) . . . . ?
C20 C21 C22 Fe2 59.8(3) . . . . ?
C21 C22 C23 C24 0.0(4) . . . . ?
Fe2 C22 C23 C24 -59.4(2) . . . . ?
C21 C22 C23 Fe2 59.4(2) . . . . ?
C22 C23 C24 C20 -0.2(4) . . . . ?
Fe2 C23 C24 C20 -59.0(2) . . . . ?
C22 C23 C24 C25 -171.1(3) . . . . ?
Fe2 C23 C24 C25 130.1(3) . . . . ?
C22 C23 C24 Fe2 58.8(2) . . . . ?
C21 C20 C24 C23 0.3(4) . . . . ?
Fe2 C20 C24 C23 59.0(2) . . . . ?
C21 C20 C24 C25 171.4(3) . . . . ?
Fe2 C20 C24 C25 -129.8(3) . . . . ?
C21 C20 C24 Fe2 -58.7(2) . . . . ?
C28 N2 C25 C24 -97.7(4) . . . . ?
C26 N2 C25 C24 86.3(4) . . . . ?
C23 C24 C25 N2 -84.4(5) . . . . ?
C20 C24 C25 N2 106.2(4) . . . . ?
Fe2 C24 C25 N2 12.2(6) . . . . ?
C28 N2 C26 C27 -80.0(4) . . . . ?
C25 N2 C26 C27 96.0(4) . . . . ?
N2 C26 C27 O2 -59.0(4) . . . . ?
C26 N2 C28 S4 179.1(3) . . . . ?
C25 N2 C28 S4 3.3(5) . . . . ?
C26 N2 C28 S3 -2.0(5) . . . . ?
C25 N2 C28 S3 -177.7(3) . . . . ?
Bi S4 C28 N2 -174.7(3) . . . . ?
Bi S4 C28 S3 6.32(19) . . . . ?
Bi S3 C28 N2 174.3(3) . . . . ?
Bi S3 C28 S4 -6.7(2) . . . . ?
C33 C29 C30 C31 0.0 . . . . ?
Fe3 C29 C30 C31 58.1(8) . . . . ?
C33 C29 C30 Fe3 -58.1(8) . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
Fe3 C30 C31 C32 57.5(6) . . . . ?
C29 C30 C31 Fe3 -57.5(6) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
Fe3 C31 C32 C33 60.1(5) . . . . ?
C30 C31 C32 Fe3 -60.1(5) . . . . ?
C31 C32 C33 C29 0.0 . . . . ?
Fe3 C32 C33 C29 62.3(5) . . . . ?
C31 C32 C33 Fe3 -62.3(5) . . . . ?
C30 C29 C33 C32 0.0 . . . . ?
Fe3 C29 C33 C32 -61.0(7) . . . . ?
C30 C29 C33 Fe3 61.0(7) . . . . ?
C33A C29A C30A C31A 0.0 . . . . ?
Fe3 C29A C30A C31A 60.3(4) . . . . ?
C33A C29A C30A Fe3 -60.3(4) . . . . ?
C29A C30A C31A C32A 0.0 . . . . ?
Fe3 C30A C31A C32A 59.0(4) . . . . ?
C29A C30A C31A Fe3 -59.0(4) . . . . ?
C30A C31A C32A C33A 0.0 . . . . ?
Fe3 C31A C32A C33A 57.8(4) . . . . ?
C30A C31A C32A Fe3 -57.8(4) . . . . ?
C30A C29A C33A C32A 0.0 . . . . ?
Fe3 C29A C33A C32A -59.9(6) . . . . ?
C30A C29A C33A Fe3 59.9(6) . . . . ?
C31A C32A C33A C29A 0.0 . . . . ?
Fe3 C32A C33A C29A 58.3(5) . . . . ?
C31A C32A C33A Fe3 -58.3(5) . . . . ?
C38 C34 C35 C36 -0.2(4) . . . . ?
Fe3 C34 C35 C36 -59.4(3) . . . . ?
C38 C34 C35 Fe3 59.2(2) . . . . ?
C34 C35 C36 C37 0.2(5) . . . . ?
Fe3 C35 C36 C37 -59.2(3) . . . . ?
C34 C35 C36 Fe3 59.4(3) . . . . ?
C35 C36 C37 C38 -0.1(4) . . . . ?
Fe3 C36 C37 C38 -58.9(3) . . . . ?
C35 C36 C37 Fe3 58.7(3) . . . . ?
C36 C37 C38 C34 0.0(4) . . . . ?
Fe3 C37 C38 C34 -58.7(2) . . . . ?
C36 C37 C38 C39 180.0(4) . . . . ?
Fe3 C37 C38 C39 121.2(4) . . . . ?
C36 C37 C38 Fe3 58.7(3) . . . . ?
C35 C34 C38 C37 0.1(4) . . . . ?
Fe3 C34 C38 C37 59.0(2) . . . . ?
C35 C34 C38 C39 -179.9(4) . . . . ?
Fe3 C34 C38 C39 -121.0(4) . . . . ?
C35 C34 C38 Fe3 -58.9(3) . . . . ?
C42 N3 C39 C38 -103.2(4) . . . . ?
C40 N3 C39 C38 76.1(4) . . . . ?
C37 C38 C39 N3 78.0(4) . . . . ?
C34 C38 C39 N3 -102.1(4) . . . . ?
Fe3 C38 C39 N3 168.1(2) . . . . ?
C42 N3 C40 C41 -86.6(4) . . . . ?
C39 N3 C40 C41 94.0(4) . . . . ?
N3 C40 C41 O3 -174.7(3) . . . . ?
C40 N3 C42 S6 -1.4(5) . . . . ?
C39 N3 C42 S6 177.9(3) . . . . ?
C40 N3 C42 S5 178.7(3) . . . . ?
C39 N3 C42 S5 -2.0(5) . . . . ?
Bi S6 C42 N3 138.9(3) 2_666 . . . ?
Bi S6 C42 N3 -147.0(3) . . . . ?
Bi S6 C42 S5 -41.2(2) 2_666 . . . ?
Bi S6 C42 S5 32.9(2) . . . . ?
Bi S5 C42 N3 146.6(3) . . . . ?
Bi S5 C42 S6 -33.3(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
O2 H2B O3 0.869(19) 1.93(2) 2.799(4) 176(6) 2_766 yes
O3 H3B S5 0.845(19) 2.46(2) 3.296(3) 169(4) 1_655 yes

_refine_diff_density_max         1.758
_refine_diff_density_min         -0.734
_refine_diff_density_rms         0.126

####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1473945'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/8
_shelx_SHELXL_version_number     2014/8
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H48 Fe3 N3 O3 S6 Sb, C2 H6 O'
_chemical_formula_sum            'C44 H54 Fe3 N3 O4 S6 Sb'
_chemical_formula_weight         1170.56

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.0562 5.8946 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.5006(3)
_cell_length_b                   12.6213(5)
_cell_length_c                   18.8487(4)
_cell_angle_alpha                101.456(2)
_cell_angle_beta                 91.791(2)
_cell_angle_gamma                102.151(3)
_cell_volume                     2386.45(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7273
_cell_measurement_theta_min      3.9250
_cell_measurement_theta_max      72.1150

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_F_000             1192
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.086
_exptl_crystal_size_min          0.053
_shelx_estimated_absorpt_T_min   0.186
_shelx_estimated_absorpt_T_max   0.515
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -7 0 0.0328
-1 -2 12 0.0194
0 0 -12 0.0248
-7 2 -1 0.0741
7 -2 1 0.0780
-2 -7 -2 0.0337
-1 -1 12 0.0172
2 7 0 0.0460
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.8060 -7.0569 -0.1537 0.2295 0.9593 0.1647
-0.8258 -1.5524 12.1843 0.0443 0.1818 -0.9823
-0.0994 0.4146 -12.0602 -0.0776 0.0359 0.9963
-6.7707 2.3448 -0.8272 -0.9027 0.4298 0.0168
6.7551 -2.3482 1.1051 0.9022 -0.4295 -0.0399
-1.7075 -6.8584 -1.5078 0.2237 0.9355 0.2733
-0.6678 -0.9381 12.1758 0.0243 0.0983 -0.9949
1.8432 7.1180 -0.4596 -0.2312 -0.9661 -0.1149
_exptl_absorpt_coefficient_mu    14.416
_exptl_absorpt_correction_T_min  0.245
_exptl_absorpt_correction_T_max  0.575
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.628
_oxdiff_exptl_absorpt_empirical_full_max 1.549
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.1150
_diffrn_reflns_number            16263
_diffrn_reflns_av_unetI/netI     0.0544
_diffrn_reflns_av_R_equivalents  0.0347
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         3.664
_diffrn_reflns_theta_max         73.037
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.973
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9283
_reflns_number_gt                7907
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    
; 
 SHELXT 
G.M.Sheldrick,Acta Crystallogr.,Sect. A: Found.Crystallogr., 2008, 64,112-122.
;
_computing_structure_refinement  
;
 SHELXL-2014/8 (Sheldrick, 2014)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          
;
the asymmetric unit contains an additional solvent molecule of EtOH 
which is disordered over two sites in the ratio 1:1. 
All OH hydrogen atom could be located in the difference Fourier map. 
However, only H3 on O3 could be refined freely. 
All the others had to be refined using geometrical constraints.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0524P)²+5.1907P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9283
_refine_ls_number_parameters     574
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1263
_refine_ls_wR_factor_gt          0.1198
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sb Sb 0.59257(3) 0.40712(3) 0.14642(2) 0.02868(9) Uani 1 1 d . . . . .
Fe1 Fe 1.15470(8) 0.67718(6) 0.28166(4) 0.03215(18) Uani 1 1 d . . . . .
Fe2 Fe 0.28763(9) 0.30587(7) 0.49080(4) 0.0377(2) Uani 1 1 d . . . . .
Fe3 Fe 0.71510(8) 1.02559(6) 0.35377(4) 0.03098(17) Uani 1 1 d . . . . .
S1 S 0.82121(13) 0.44272(12) 0.06979(7) 0.0367(3) Uani 1 1 d . . . . .
S2 S 0.79360(12) 0.38677(11) 0.21539(6) 0.0329(3) Uani 1 1 d . . . . .
S3 S 0.46057(13) 0.17210(11) 0.15176(6) 0.0345(3) Uani 1 1 d . . . . .
S4 S 0.47227(12) 0.38184(10) 0.25868(6) 0.0318(2) Uani 1 1 d . . . . .
S5 S 0.45817(13) 0.56502(12) 0.09175(7) 0.0380(3) Uani 1 1 d . . . . .
S6 S 0.65995(13) 0.60605(10) 0.21405(6) 0.0332(3) Uani 1 1 d . . . . .
N1 N 1.0189(4) 0.4236(3) 0.1543(2) 0.0319(9) Uani 1 1 d . . . . .
N2 N 0.2930(4) 0.1973(4) 0.2537(2) 0.0295(8) Uani 1 1 d . . . . .
N3 N 0.6005(4) 0.7640(4) 0.1544(2) 0.0303(9) Uani 1 1 d . . . . .
O1 O 1.1559(5) 0.2680(4) 0.0775(2) 0.0560(12) Uani 1 1 d . . . . .
H1 H 1.1378 0.2052 0.0496 0.084 Uiso 1 1 calc R U . . .
O2 O 0.0471(4) 0.1289(4) 0.1689(2) 0.0484(10) Uani 1 1 d . . . . .
H2 H 0.0702 0.1779 0.1447 0.073 Uiso 1 1 calc R U . . .
O3 O 0.7298(5) 0.8338(4) 0.0334(2) 0.0537(11) Uani 1 1 d . . . . .
H3 H 0.7488 0.9029 0.0487 0.081 Uiso 1 1 calc R U . . .
C1 C 0.8919(5) 0.4186(4) 0.1457(3) 0.0313(10) Uani 1 1 d . . . . .
C2 C 1.1074(6) 0.4491(5) 0.0983(3) 0.0394(12) Uani 1 1 d . . . . .
H2A H 1.1961 0.4841 0.1217 0.047 Uiso 1 1 calc R U . . .
H2B H 1.0774 0.5029 0.0738 0.047 Uiso 1 1 calc R U . . .
C3 C 1.1137(8) 0.3467(5) 0.0423(3) 0.0516(16) Uani 1 1 d . . . . .
H3A H 1.0264 0.3135 0.0166 0.062 Uiso 1 1 calc R U . . .
H3B H 1.1755 0.3670 0.0061 0.062 Uiso 1 1 calc R U . . .
C4 C 1.0824(5) 0.4072(4) 0.2212(3) 0.0319(10) Uani 1 1 d . . . . .
H4A H 1.1519 0.3666 0.2072 0.038 Uiso 1 1 calc R U . . .
H4B H 1.0167 0.3592 0.2443 0.038 Uiso 1 1 calc R U . . .
C5 C 1.1414(5) 0.5101(4) 0.2767(3) 0.0310(10) Uani 1 1 d . . . . .
C6 C 1.2744(5) 0.5692(5) 0.2825(3) 0.0368(11) Uani 1 1 d . . . . .
H6 H 1.3368 0.5556 0.2483 0.044 Uiso 1 1 calc R U . . .
C7 C 1.2984(6) 0.6516(5) 0.3476(3) 0.0428(13) Uani 1 1 d . . . . .
H7 H 1.3791 0.7021 0.3648 0.051 Uiso 1 1 calc R U . . .
C8 C 1.1793(6) 0.6448(5) 0.3824(3) 0.0417(12) Uani 1 1 d . . . . .
H8 H 1.1665 0.6904 0.4269 0.050 Uiso 1 1 calc R U . . .
C9 C 1.0828(5) 0.5578(4) 0.3389(3) 0.0362(11) Uani 1 1 d . . . . .
H9 H 0.9945 0.5354 0.3494 0.043 Uiso 1 1 calc R U . . .
C10 C 1.0234(7) 0.7725(6) 0.2707(4) 0.0549(17) Uani 1 1 d . . . . .
H10 H 0.9453 0.7717 0.2948 0.066 Uiso 1 1 calc R U . . .
C11 C 1.0362(7) 0.7079(5) 0.2024(4) 0.0490(15) Uani 1 1 d . . . . .
H11 H 0.9675 0.6558 0.1722 0.059 Uiso 1 1 calc R U . . .
C12 C 1.1675(7) 0.7332(5) 0.1863(4) 0.0496(15) Uani 1 1 d . . . . .
H12 H 1.2025 0.7010 0.1435 0.060 Uiso 1 1 calc R U . . .
C13 C 1.2375(6) 0.8135(5) 0.2435(4) 0.0489(15) Uani 1 1 d . . . . .
H13 H 1.3284 0.8454 0.2463 0.059 Uiso 1 1 calc R U . . .
C14 C 1.1507(7) 0.8398(5) 0.2971(4) 0.0530(16) Uani 1 1 d . . . . .
H14 H 1.1725 0.8920 0.3419 0.064 Uiso 1 1 calc R U . . .
C15 C 0.3984(5) 0.2435(4) 0.2229(2) 0.0281(9) Uani 1 1 d . . . . .
C16 C 0.2295(6) 0.0798(4) 0.2296(3) 0.0374(11) Uani 1 1 d . . . . .
H16A H 0.1803 0.0544 0.2693 0.045 Uiso 1 1 calc R U . . .
H16B H 0.2973 0.0362 0.2192 0.045 Uiso 1 1 calc R U . . .
C17 C 0.1366(6) 0.0577(5) 0.1622(3) 0.0454(13) Uani 1 1 d . . . . .
H17A H 0.1881 0.0677 0.1199 0.054 Uiso 1 1 calc R U . . .
H17B H 0.0870 -0.0203 0.1527 0.054 Uiso 1 1 calc R U . . .
C18 C 0.2455(5) 0.2575(5) 0.3197(2) 0.0314(10) Uani 1 1 d . . . . .
H18A H 0.1495 0.2323 0.3190 0.038 Uiso 1 1 calc R U . . .
H18B H 0.2659 0.3380 0.3204 0.038 Uiso 1 1 calc R U . . .
C19 C 0.3089(5) 0.2370(5) 0.3863(3) 0.0368(12) Uani 1 1 d . . . . .
C20 C 0.4318(6) 0.2934(8) 0.4211(3) 0.064(2) Uani 1 1 d . . . . .
H20 H 0.4894 0.3526 0.4066 0.077 Uiso 1 1 calc R U . . .
C21 C 0.4557(7) 0.2467(8) 0.4823(3) 0.069(2) Uani 1 1 d . . . . .
H21 H 0.5309 0.2703 0.5157 0.083 Uiso 1 1 calc R U . . .
C22 C 0.3485(7) 0.1602(6) 0.4841(3) 0.0515(16) Uani 1 1 d . . . . .
H22 H 0.3378 0.1147 0.5190 0.062 Uiso 1 1 calc R U . . .
C23 C 0.2586(7) 0.1524(5) 0.4244(3) 0.0418(13) Uani 1 1 d . . . . .
H23 H 0.1782 0.0995 0.4120 0.050 Uiso 1 1 calc R U . . .
C24 C 0.2734(14) 0.4652(7) 0.5174(5) 0.109(5) Uani 1 1 d . . . . .
H24 H 0.3227 0.5243 0.4986 0.131 Uiso 1 1 calc R U . . .
C25 C 0.3092(12) 0.4301(7) 0.5799(4) 0.092(3) Uani 1 1 d . . . . .
H25 H 0.3868 0.4615 0.6108 0.111 Uiso 1 1 calc R U . . .
C26 C 0.2112(8) 0.3416(7) 0.5887(3) 0.063(2) Uani 1 1 d . . . . .
H26 H 0.2098 0.3025 0.6269 0.075 Uiso 1 1 calc R U . . .
C27 C 0.1134(9) 0.3196(9) 0.5305(4) 0.079(3) Uani 1 1 d . . . . .
H27 H 0.0360 0.2627 0.5221 0.095 Uiso 1 1 calc R U . . .
C28 C 0.1532(13) 0.3982(8) 0.4876(4) 0.098(4) Uani 1 1 d . . . . .
H28 H 0.1060 0.4046 0.4454 0.117 Uiso 1 1 calc R U . . .
C29 C 0.5735(5) 0.6570(4) 0.1520(2) 0.0291(10) Uani 1 1 d . . . . .
C30 C 0.5359(6) 0.8115(5) 0.1021(3) 0.0401(13) Uani 1 1 d . . . . .
H30A H 0.5447 0.8917 0.1217 0.048 Uiso 1 1 calc R U . . .
H30B H 0.4416 0.7761 0.0956 0.048 Uiso 1 1 calc R U . . .
C31 C 0.5935(7) 0.7955(6) 0.0289(3) 0.0493(15) Uani 1 1 d . . . . .
H31A H 0.5714 0.7157 0.0058 0.059 Uiso 1 1 calc R U . . .
H31B H 0.5529 0.8352 -0.0027 0.059 Uiso 1 1 calc R U . . .
C32 C 0.6969(5) 0.8460(4) 0.2080(3) 0.0305(10) Uani 1 1 d . . . . .
H32A H 0.7516 0.8990 0.1830 0.037 Uiso 1 1 calc R U . . .
H32B H 0.7550 0.8073 0.2304 0.037 Uiso 1 1 calc R U . . .
C33 C 0.6301(5) 0.9079(4) 0.2659(3) 0.0290(10) Uani 1 1 d . . . . .
C34 C 0.5892(5) 0.8741(4) 0.3314(3) 0.0299(10) Uani 1 1 d . . . . .
H34 H 0.6017 0.8091 0.3462 0.036 Uiso 1 1 calc R U . . .
C35 C 0.5266(5) 0.9552(5) 0.3704(3) 0.0402(12) Uani 1 1 d . . . . .
H35 H 0.4898 0.9539 0.4157 0.048 Uiso 1 1 calc R U . . .
C36 C 0.5293(6) 1.0382(5) 0.3291(3) 0.0436(13) Uani 1 1 d . . . . .
H36 H 0.4942 1.1023 0.3424 0.052 Uiso 1 1 calc R U . . .
C37 C 0.5928(6) 1.0103(5) 0.2649(3) 0.0385(12) Uani 1 1 d . . . . .
H37 H 0.6078 1.0519 0.2279 0.046 Uiso 1 1 calc R U . . .
C38 C 0.8141(8) 1.0988(6) 0.4512(4) 0.0599(18) Uani 1 1 d . . . . .
H38 H 0.7788 1.0998 0.4971 0.072 Uiso 1 1 calc R U . . .
C39 C 0.8137(7) 1.1785(5) 0.4084(4) 0.062(2) Uani 1 1 d . . . . .
H39 H 0.7796 1.2432 0.4210 0.074 Uiso 1 1 calc R U . . .
C40 C 0.8722(7) 1.1461(6) 0.3438(4) 0.0582(18) Uani 1 1 d . . . . .
H40 H 0.8833 1.1844 0.3050 0.070 Uiso 1 1 calc R U . . .
C41 C 0.9119(6) 1.0455(6) 0.3469(4) 0.0550(16) Uani 1 1 d . . . . .
H41 H 0.9543 1.0050 0.3106 0.066 Uiso 1 1 calc R U . . .
C42 C 0.8763(6) 1.0168(6) 0.4141(4) 0.0553(17) Uani 1 1 d . . . . .
H42 H 0.8911 0.9503 0.4316 0.066 Uiso 1 1 calc R U . . .
O4 O 0.8034(5) 1.0460(4) 0.0986(3) 0.0645(14) Uani 1 1 d . . . . .
H4 H 0.8746 1.0428 0.1187 0.097 Uiso 1 1 calc R U . A 1
C51 C 0.828(2) 1.1205(14) 0.0488(11) 0.066(4) Uani 0.5 1 d . . P B 1
H51A H 0.8980 1.1032 0.0172 0.079 Uiso 0.5 1 calc R U P B 1
H51B H 0.8549 1.1985 0.0755 0.079 Uiso 0.5 1 calc R U P B 1
C52 C 0.6967(18) 1.1002(18) 0.0035(12) 0.064(5) Uani 0.5 1 d . . P B 1
H52A H 0.6875 1.1690 -0.0106 0.097 Uiso 0.5 1 calc R U P B 1
H52B H 0.6247 1.0761 0.0326 0.097 Uiso 0.5 1 calc R U P B 1
H52C H 0.6946 1.0427 -0.0402 0.097 Uiso 0.5 1 calc R U P B 1
C51A C 0.7672(18) 1.1301(15) 0.0694(10) 0.059(5) Uani 0.5 1 d . . P B 2
H51C H 0.8263 1.2015 0.0926 0.071 Uiso 0.5 1 calc R U P B 2
H51D H 0.6778 1.1347 0.0827 0.071 Uiso 0.5 1 calc R U P B 2
C52A C 0.769(3) 1.118(3) -0.0066(17) 0.113(10) Uani 0.5 1 d . . P B 2
H52D H 0.8599 1.1332 -0.0196 0.169 Uiso 0.5 1 calc R U P B 2
H52E H 0.7237 1.1706 -0.0225 0.169 Uiso 0.5 1 calc R U P B 2
H52F H 0.7253 1.0423 -0.0304 0.169 Uiso 0.5 1 calc R U P B 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb S6 2.5207(13) . ?
Sb S2 2.5301(12) . ?
Sb S4 2.5377(12) . ?
Sb S1 2.8413(14) . ?
Sb S5 2.9890(14) . ?
Sb S3 3.0209(13) . ?
Fe1 C14 2.025(6) . ?
Fe1 C13 2.033(6) . ?
Fe1 C8 2.039(6) . ?
Fe1 C6 2.041(5) . ?
Fe1 C10 2.042(6) . ?
Fe1 C7 2.043(5) . ?
Fe1 C9 2.054(5) . ?
Fe1 C12 2.056(6) . ?
Fe1 C11 2.061(6) . ?
Fe1 C5 2.067(5) . ?
Fe2 C24 2.011(8) . ?
Fe2 C28 2.017(8) . ?
Fe2 C27 2.025(8) . ?
Fe2 C25 2.028(7) . ?
Fe2 C19 2.029(5) . ?
Fe2 C26 2.041(7) . ?
Fe2 C23 2.043(6) . ?
Fe2 C20 2.045(7) . ?
Fe2 C22 2.053(6) . ?
Fe2 C21 2.055(7) . ?
Fe3 C38 2.027(6) . ?
Fe3 C33 2.029(5) . ?
Fe3 C37 2.031(5) . ?
Fe3 C40 2.036(7) . ?
Fe3 C36 2.037(6) . ?
Fe3 C39 2.039(6) . ?
Fe3 C34 2.040(5) . ?
Fe3 C41 2.040(6) . ?
Fe3 C42 2.045(6) . ?
Fe3 C35 2.053(6) . ?
S1 C1 1.702(5) . ?
S2 C1 1.752(5) . ?
S3 C15 1.691(5) . ?
S4 C15 1.742(5) . ?
S5 C29 1.703(5) . ?
S6 C29 1.757(5) . ?
N1 C1 1.324(7) . ?
N1 C2 1.466(6) . ?
N1 C4 1.479(6) . ?
N2 C15 1.343(6) . ?
N2 C16 1.465(7) . ?
N2 C18 1.482(6) . ?
N3 C29 1.311(7) . ?
N3 C30 1.468(6) . ?
N3 C32 1.483(6) . ?
O1 C3 1.432(7) . ?
O1 H1 0.8400 . ?
O2 C17 1.423(7) . ?
O2 H2 0.8400 . ?
O3 C31 1.404(8) . ?
O3 H3 0.8400 . ?
C2 C3 1.513(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 C5 1.498(7) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.428(8) . ?
C5 C9 1.428(7) . ?
C6 C7 1.420(9) . ?
C6 H6 0.9500 . ?
C7 C8 1.425(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.423(8) . ?
C8 H8 0.9500 . ?
C9 H9 0.9500 . ?
C10 C11 1.407(10) . ?
C10 C14 1.438(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(9) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.418(10) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C16 C17 1.520(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C19 1.494(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.406(8) . ?
C19 C23 1.424(8) . ?
C20 C21 1.433(9) . ?
C20 H20 0.9500 . ?
C21 C22 1.400(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.420(8) . ?
C22 H22 0.9500 . ?
C23 H23 0.9500 . ?
C24 C28 1.393(17) . ?
C24 C25 1.405(12) . ?
C24 H24 0.9500 . ?
C25 C26 1.391(13) . ?
C25 H25 0.9500 . ?
C26 C27 1.423(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.405(15) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C30 C31 1.519(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.495(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C37 1.430(7) . ?
C33 C34 1.432(7) . ?
C34 C35 1.426(7) . ?
C34 H34 0.9500 . ?
C35 C36 1.420(9) . ?
C35 H35 0.9500 . ?
C36 C37 1.420(8) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.410(10) . ?
C38 C42 1.418(10) . ?
C38 H38 0.9500 . ?
C39 C40 1.408(11) . ?
C39 H39 0.9500 . ?
C40 C41 1.429(10) . ?
C40 H40 0.9500 . ?
C41 C42 1.426(11) . ?
C41 H41 0.9500 . ?
C42 H42 1.0000 . ?
O4 C51A 1.401(17) . ?
O4 C51 1.45(2) . ?
O4 H4 0.8400 . ?
C51 C52 1.55(2) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C51A C52A 1.41(3) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
C52A H52D 0.9800 . ?
C52A H52E 0.9800 . ?
C52A H52F 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
S6 Sb S2 83.40(4) . . ?
S6 Sb S4 83.30(4) . . ?
S2 Sb S4 86.95(4) . . ?
S6 Sb S1 88.46(4) . . ?
S2 Sb S1 66.96(4) . . ?
S4 Sb S1 153.41(4) . . ?
S6 Sb S5 64.62(4) . . ?
S2 Sb S5 145.52(4) . . ?
S4 Sb S5 101.01(4) . . ?
S1 Sb S5 98.13(4) . . ?
S6 Sb S3 146.80(4) . . ?
S2 Sb S3 89.77(4) . . ?
S4 Sb S3 63.87(4) . . ?
S1 Sb S3 118.58(4) . . ?
S5 Sb S3 123.97(4) . . ?
C14 Fe1 C13 40.9(3) . . ?
C14 Fe1 C8 106.4(3) . . ?
C13 Fe1 C8 129.1(3) . . ?
C14 Fe1 C6 143.9(3) . . ?
C13 Fe1 C6 113.3(2) . . ?
C8 Fe1 C6 68.4(2) . . ?
C14 Fe1 C10 41.4(3) . . ?
C13 Fe1 C10 68.6(3) . . ?
C8 Fe1 C10 115.8(3) . . ?
C6 Fe1 C10 173.4(3) . . ?
C14 Fe1 C7 111.5(3) . . ?
C13 Fe1 C7 105.3(2) . . ?
C8 Fe1 C7 40.8(2) . . ?
C6 Fe1 C7 40.7(2) . . ?
C10 Fe1 C7 145.8(3) . . ?
C14 Fe1 C9 131.9(3) . . ?
C13 Fe1 C9 169.3(3) . . ?
C8 Fe1 C9 40.7(2) . . ?
C6 Fe1 C9 68.2(2) . . ?
C10 Fe1 C9 111.2(3) . . ?
C7 Fe1 C9 68.6(2) . . ?
C14 Fe1 C12 68.0(3) . . ?
C13 Fe1 C12 39.7(3) . . ?
C8 Fe1 C12 167.8(3) . . ?
C6 Fe1 C12 109.4(3) . . ?
C10 Fe1 C12 67.7(3) . . ?
C7 Fe1 C12 129.7(3) . . ?
C9 Fe1 C12 150.8(3) . . ?
C14 Fe1 C11 68.2(3) . . ?
C13 Fe1 C11 67.3(2) . . ?
C8 Fe1 C11 149.6(3) . . ?
C6 Fe1 C11 134.0(3) . . ?
C10 Fe1 C11 40.1(3) . . ?
C7 Fe1 C11 169.5(3) . . ?
C9 Fe1 C11 119.9(2) . . ?
C12 Fe1 C11 39.9(3) . . ?
C14 Fe1 C5 172.3(3) . . ?
C13 Fe1 C5 146.8(3) . . ?
C8 Fe1 C5 68.5(2) . . ?
C6 Fe1 C5 40.7(2) . . ?
C10 Fe1 C5 134.7(3) . . ?
C7 Fe1 C5 68.6(2) . . ?
C9 Fe1 C5 40.5(2) . . ?
C12 Fe1 C5 118.2(2) . . ?
C11 Fe1 C5 113.1(2) . . ?
C24 Fe2 C28 40.5(5) . . ?
C24 Fe2 C27 68.5(5) . . ?
C28 Fe2 C27 40.7(4) . . ?
C24 Fe2 C25 40.7(3) . . ?
C28 Fe2 C25 68.1(4) . . ?
C27 Fe2 C25 68.5(4) . . ?
C24 Fe2 C19 119.8(3) . . ?
C28 Fe2 C19 106.5(3) . . ?
C27 Fe2 C19 124.0(3) . . ?
C25 Fe2 C19 155.6(4) . . ?
C24 Fe2 C26 67.9(4) . . ?
C28 Fe2 C26 68.1(3) . . ?
C27 Fe2 C26 41.0(3) . . ?
C25 Fe2 C26 40.0(4) . . ?
C19 Fe2 C26 162.1(3) . . ?
C24 Fe2 C23 154.7(3) . . ?
C28 Fe2 C23 119.7(3) . . ?
C27 Fe2 C23 106.6(3) . . ?
C25 Fe2 C23 162.6(3) . . ?
C19 Fe2 C23 40.9(2) . . ?
C26 Fe2 C23 125.6(3) . . ?
C24 Fe2 C20 108.9(5) . . ?
C28 Fe2 C20 125.8(4) . . ?
C27 Fe2 C20 161.8(3) . . ?
C25 Fe2 C20 122.2(4) . . ?
C19 Fe2 C20 40.4(2) . . ?
C26 Fe2 C20 156.4(3) . . ?
C23 Fe2 C20 67.5(3) . . ?
C24 Fe2 C22 163.6(4) . . ?
C28 Fe2 C22 154.5(4) . . ?
C27 Fe2 C22 119.7(4) . . ?
C25 Fe2 C22 126.1(3) . . ?
C19 Fe2 C22 69.0(2) . . ?
C26 Fe2 C22 108.1(3) . . ?
C23 Fe2 C22 40.6(2) . . ?
C20 Fe2 C22 67.9(3) . . ?
C24 Fe2 C21 127.3(5) . . ?
C28 Fe2 C21 163.9(5) . . ?
C27 Fe2 C21 154.7(4) . . ?
C25 Fe2 C21 109.3(4) . . ?
C19 Fe2 C21 68.8(2) . . ?
C26 Fe2 C21 121.0(3) . . ?
C23 Fe2 C21 67.6(3) . . ?
C20 Fe2 C21 40.9(3) . . ?
C22 Fe2 C21 39.9(3) . . ?
C38 Fe3 C33 161.1(3) . . ?
C38 Fe3 C37 157.1(3) . . ?
C33 Fe3 C37 41.2(2) . . ?
C38 Fe3 C40 68.5(3) . . ?
C33 Fe3 C40 120.5(3) . . ?
C37 Fe3 C40 104.6(3) . . ?
C38 Fe3 C36 122.8(3) . . ?
C33 Fe3 C36 68.8(2) . . ?
C37 Fe3 C36 40.8(2) . . ?
C40 Fe3 C36 121.4(3) . . ?
C38 Fe3 C39 40.6(3) . . ?
C33 Fe3 C39 156.3(3) . . ?
C37 Fe3 C39 120.3(3) . . ?
C40 Fe3 C39 40.4(3) . . ?
C36 Fe3 C39 106.9(3) . . ?
C38 Fe3 C34 125.1(3) . . ?
C33 Fe3 C34 41.22(19) . . ?
C37 Fe3 C34 69.3(2) . . ?
C40 Fe3 C34 158.0(3) . . ?
C36 Fe3 C34 68.5(2) . . ?
C39 Fe3 C34 160.9(3) . . ?
C38 Fe3 C41 68.7(3) . . ?
C33 Fe3 C41 106.3(3) . . ?
C37 Fe3 C41 121.3(3) . . ?
C40 Fe3 C41 41.0(3) . . ?
C36 Fe3 C41 157.8(3) . . ?
C39 Fe3 C41 68.4(3) . . ?
C34 Fe3 C41 122.9(2) . . ?
C38 Fe3 C42 40.7(3) . . ?
C33 Fe3 C42 123.7(2) . . ?
C37 Fe3 C42 159.0(3) . . ?
C40 Fe3 C42 68.7(3) . . ?
C36 Fe3 C42 159.6(3) . . ?
C39 Fe3 C42 68.3(3) . . ?
C34 Fe3 C42 109.1(2) . . ?
C41 Fe3 C42 40.9(3) . . ?
C38 Fe3 C35 109.0(3) . . ?
C33 Fe3 C35 69.0(2) . . ?
C37 Fe3 C35 69.0(2) . . ?
C40 Fe3 C35 158.5(3) . . ?
C36 Fe3 C35 40.6(2) . . ?
C39 Fe3 C35 123.8(3) . . ?
C34 Fe3 C35 40.8(2) . . ?
C41 Fe3 C35 159.8(3) . . ?
C42 Fe3 C35 124.3(3) . . ?
C1 S1 Sb 82.56(19) . . ?
C1 S2 Sb 91.57(17) . . ?
C15 S3 Sb 79.33(17) . . ?
C15 S4 Sb 94.02(16) . . ?
C29 S5 Sb 80.40(17) . . ?
C29 S6 Sb 94.51(18) . . ?
C1 N1 C2 122.0(4) . . ?
C1 N1 C4 122.9(4) . . ?
C2 N1 C4 115.1(4) . . ?
C15 N2 C16 121.5(4) . . ?
C15 N2 C18 122.0(4) . . ?
C16 N2 C18 116.1(4) . . ?
C29 N3 C30 121.3(4) . . ?
C29 N3 C32 124.1(4) . . ?
C30 N3 C32 114.6(4) . . ?
C3 O1 H1 109.5 . . ?
C17 O2 H2 109.5 . . ?
C31 O3 H3 109.5 . . ?
N1 C1 S1 122.3(4) . . ?
N1 C1 S2 118.8(4) . . ?
S1 C1 S2 118.9(3) . . ?
N1 C2 C3 112.2(5) . . ?
N1 C2 H2A 109.2 . . ?
C3 C2 H2A 109.2 . . ?
N1 C2 H2B 109.2 . . ?
C3 C2 H2B 109.2 . . ?
H2A C2 H2B 107.9 . . ?
O1 C3 C2 109.5(5) . . ?
O1 C3 H3A 109.8 . . ?
C2 C3 H3A 109.8 . . ?
O1 C3 H3B 109.8 . . ?
C2 C3 H3B 109.8 . . ?
H3A C3 H3B 108.2 . . ?
N1 C4 C5 116.2(4) . . ?
N1 C4 H4A 108.2 . . ?
C5 C4 H4A 108.2 . . ?
N1 C4 H4B 108.2 . . ?
C5 C4 H4B 108.2 . . ?
H4A C4 H4B 107.4 . . ?
C6 C5 C9 107.1(5) . . ?
C6 C5 C4 125.4(5) . . ?
C9 C5 C4 126.9(5) . . ?
C6 C5 Fe1 68.7(3) . . ?
C9 C5 Fe1 69.2(3) . . ?
C4 C5 Fe1 133.7(3) . . ?
C7 C6 C5 108.9(5) . . ?
C7 C6 Fe1 69.7(3) . . ?
C5 C6 Fe1 70.7(3) . . ?
C7 C6 H6 125.5 . . ?
C5 C6 H6 125.5 . . ?
Fe1 C6 H6 125.7 . . ?
C6 C7 C8 107.4(5) . . ?
C6 C7 Fe1 69.6(3) . . ?
C8 C7 Fe1 69.5(3) . . ?
C6 C7 H7 126.3 . . ?
C8 C7 H7 126.3 . . ?
Fe1 C7 H7 126.2 . . ?
C9 C8 C7 108.3(5) . . ?
C9 C8 Fe1 70.2(3) . . ?
C7 C8 Fe1 69.7(3) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe1 C8 H8 125.8 . . ?
C8 C9 C5 108.3(5) . . ?
C8 C9 Fe1 69.1(3) . . ?
C5 C9 Fe1 70.2(3) . . ?
C8 C9 H9 125.9 . . ?
C5 C9 H9 125.9 . . ?
Fe1 C9 H9 126.4 . . ?
C11 C10 C14 107.2(6) . . ?
C11 C10 Fe1 70.7(3) . . ?
C14 C10 Fe1 68.7(3) . . ?
C11 C10 H10 126.4 . . ?
C14 C10 H10 126.4 . . ?
Fe1 C10 H10 125.9 . . ?
C12 C11 C10 108.6(6) . . ?
C12 C11 Fe1 69.9(3) . . ?
C10 C11 Fe1 69.2(3) . . ?
C12 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
Fe1 C11 H11 126.8 . . ?
C13 C12 C11 108.5(6) . . ?
C13 C12 Fe1 69.2(4) . . ?
C11 C12 Fe1 70.2(3) . . ?
C13 C12 H12 125.7 . . ?
C11 C12 H12 125.7 . . ?
Fe1 C12 H12 126.4 . . ?
C12 C13 C14 108.7(6) . . ?
C12 C13 Fe1 71.0(3) . . ?
C14 C13 Fe1 69.2(3) . . ?
C12 C13 H13 125.7 . . ?
C14 C13 H13 125.7 . . ?
Fe1 C13 H13 125.6 . . ?
C13 C14 C10 107.0(6) . . ?
C13 C14 Fe1 69.9(3) . . ?
C10 C14 Fe1 69.9(3) . . ?
C13 C14 H14 126.5 . . ?
C10 C14 H14 126.5 . . ?
Fe1 C14 H14 125.3 . . ?
N2 C15 S3 122.3(4) . . ?
N2 C15 S4 118.0(4) . . ?
S3 C15 S4 119.7(3) . . ?
N2 C16 C17 112.7(4) . . ?
N2 C16 H16A 109.1 . . ?
C17 C16 H16A 109.1 . . ?
N2 C16 H16B 109.1 . . ?
C17 C16 H16B 109.1 . . ?
H16A C16 H16B 107.8 . . ?
O2 C17 C16 112.7(5) . . ?
O2 C17 H17A 109.1 . . ?
C16 C17 H17A 109.1 . . ?
O2 C17 H17B 109.1 . . ?
C16 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
N2 C18 C19 110.3(4) . . ?
N2 C18 H18A 109.6 . . ?
C19 C18 H18A 109.6 . . ?
N2 C18 H18B 109.6 . . ?
C19 C18 H18B 109.6 . . ?
H18A C18 H18B 108.1 . . ?
C20 C19 C23 106.8(5) . . ?
C20 C19 C18 126.9(5) . . ?
C23 C19 C18 126.2(5) . . ?
C20 C19 Fe2 70.4(4) . . ?
C23 C19 Fe2 70.1(3) . . ?
C18 C19 Fe2 126.8(4) . . ?
C19 C20 C21 108.8(6) . . ?
C19 C20 Fe2 69.2(3) . . ?
C21 C20 Fe2 69.9(4) . . ?
C19 C20 H20 125.6 . . ?
C21 C20 H20 125.6 . . ?
Fe2 C20 H20 126.9 . . ?
C22 C21 C20 107.7(6) . . ?
C22 C21 Fe2 70.0(4) . . ?
C20 C21 Fe2 69.2(4) . . ?
C22 C21 H21 126.1 . . ?
C20 C21 H21 126.1 . . ?
Fe2 C21 H21 126.3 . . ?
C21 C22 C23 107.8(5) . . ?
C21 C22 Fe2 70.2(4) . . ?
C23 C22 Fe2 69.3(3) . . ?
C21 C22 H22 126.1 . . ?
C23 C22 H22 126.1 . . ?
Fe2 C22 H22 126.0 . . ?
C22 C23 C19 108.8(6) . . ?
C22 C23 Fe2 70.1(4) . . ?
C19 C23 Fe2 69.0(3) . . ?
C22 C23 H23 125.6 . . ?
C19 C23 H23 125.6 . . ?
Fe2 C23 H23 126.9 . . ?
C28 C24 C25 108.1(10) . . ?
C28 C24 Fe2 70.0(5) . . ?
C25 C24 Fe2 70.3(5) . . ?
C28 C24 H24 125.9 . . ?
C25 C24 H24 125.9 . . ?
Fe2 C24 H24 125.4 . . ?
C26 C25 C24 108.1(9) . . ?
C26 C25 Fe2 70.5(4) . . ?
C24 C25 Fe2 69.0(4) . . ?
C26 C25 H25 125.9 . . ?
C24 C25 H25 125.9 . . ?
Fe2 C25 H25 126.1 . . ?
C25 C26 C27 108.2(8) . . ?
C25 C26 Fe2 69.5(5) . . ?
C27 C26 Fe2 68.9(4) . . ?
C25 C26 H26 125.9 . . ?
C27 C26 H26 125.9 . . ?
Fe2 C26 H26 127.2 . . ?
C28 C27 C26 106.9(9) . . ?
C28 C27 Fe2 69.3(5) . . ?
C26 C27 Fe2 70.1(4) . . ?
C28 C27 H27 126.6 . . ?
C26 C27 H27 126.6 . . ?
Fe2 C27 H27 125.6 . . ?
C24 C28 C27 108.6(7) . . ?
C24 C28 Fe2 69.6(6) . . ?
C27 C28 Fe2 70.0(4) . . ?
C24 C28 H28 125.7 . . ?
C27 C28 H28 125.7 . . ?
Fe2 C28 H28 126.4 . . ?
N3 C29 S5 123.2(4) . . ?
N3 C29 S6 118.5(4) . . ?
S5 C29 S6 118.4(3) . . ?
N3 C30 C31 112.0(5) . . ?
N3 C30 H30A 109.2 . . ?
C31 C30 H30A 109.2 . . ?
N3 C30 H30B 109.2 . . ?
C31 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
O3 C31 C30 113.4(5) . . ?
O3 C31 H31A 108.9 . . ?
C30 C31 H31A 108.9 . . ?
O3 C31 H31B 108.9 . . ?
C30 C31 H31B 108.9 . . ?
H31A C31 H31B 107.7 . . ?
N3 C32 C33 111.0(4) . . ?
N3 C32 H32A 109.4 . . ?
C33 C32 H32A 109.4 . . ?
N3 C32 H32B 109.4 . . ?
C33 C32 H32B 109.4 . . ?
H32A C32 H32B 108.0 . . ?
C37 C33 C34 107.9(4) . . ?
C37 C33 C32 125.9(5) . . ?
C34 C33 C32 126.2(4) . . ?
C37 C33 Fe3 69.5(3) . . ?
C34 C33 Fe3 69.8(3) . . ?
C32 C33 Fe3 127.4(4) . . ?
C35 C34 C33 108.0(5) . . ?
C35 C34 Fe3 70.1(3) . . ?
C33 C34 Fe3 69.0(3) . . ?
C35 C34 H34 126.0 . . ?
C33 C34 H34 126.0 . . ?
Fe3 C34 H34 126.5 . . ?
C36 C35 C34 107.5(5) . . ?
C36 C35 Fe3 69.1(3) . . ?
C34 C35 Fe3 69.1(3) . . ?
C36 C35 H35 126.3 . . ?
C34 C35 H35 126.3 . . ?
Fe3 C35 H35 127.1 . . ?
C37 C36 C35 109.1(5) . . ?
C37 C36 Fe3 69.4(3) . . ?
C35 C36 Fe3 70.3(3) . . ?
C37 C36 H36 125.4 . . ?
C35 C36 H36 125.4 . . ?
Fe3 C36 H36 126.5 . . ?
C36 C37 C33 107.4(5) . . ?
C36 C37 Fe3 69.8(3) . . ?
C33 C37 Fe3 69.3(3) . . ?
C36 C37 H37 126.3 . . ?
C33 C37 H37 126.3 . . ?
Fe3 C37 H37 126.2 . . ?
C39 C38 C42 108.3(7) . . ?
C39 C38 Fe3 70.2(4) . . ?
C42 C38 Fe3 70.3(4) . . ?
C39 C38 H38 125.8 . . ?
C42 C38 H38 125.8 . . ?
Fe3 C38 H38 125.3 . . ?
C40 C39 C38 108.5(7) . . ?
C40 C39 Fe3 69.7(4) . . ?
C38 C39 Fe3 69.3(4) . . ?
C40 C39 H39 125.7 . . ?
C38 C39 H39 125.7 . . ?
Fe3 C39 H39 126.9 . . ?
C39 C40 C41 107.9(7) . . ?
C39 C40 Fe3 69.9(4) . . ?
C41 C40 Fe3 69.6(4) . . ?
C39 C40 H40 126.1 . . ?
C41 C40 H40 126.1 . . ?
Fe3 C40 H40 126.0 . . ?
C42 C41 C40 107.6(6) . . ?
C42 C41 Fe3 69.8(4) . . ?
C40 C41 Fe3 69.3(4) . . ?
C42 C41 H41 126.2 . . ?
C40 C41 H41 126.2 . . ?
Fe3 C41 H41 126.3 . . ?
C38 C42 C41 107.6(6) . . ?
C38 C42 Fe3 69.0(3) . . ?
C41 C42 Fe3 69.4(4) . . ?
C38 C42 H42 126.2 . . ?
C41 C42 H42 126.2 . . ?
Fe3 C42 H42 126.2 . . ?
C51 O4 H4 109.5 . . ?
O4 C51 C52 104.6(15) . . ?
O4 C51 H51A 110.8 . . ?
C52 C51 H51A 110.8 . . ?
O4 C51 H51B 110.8 . . ?
C52 C51 H51B 110.8 . . ?
H51A C51 H51B 108.9 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O4 C51A C52A 116.2(19) . . ?
O4 C51A H51C 108.2 . . ?
C52A C51A H51C 108.2 . . ?
O4 C51A H51D 108.2 . . ?
C52A C51A H51D 108.2 . . ?
H51C C51A H51D 107.4 . . ?
C51A C52A H52D 109.5 . . ?
C51A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
C51A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 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
C2 N1 C1 S1 -0.8(7) . . . . ?
C4 N1 C1 S1 177.5(4) . . . . ?
C2 N1 C1 S2 179.7(4) . . . . ?
C4 N1 C1 S2 -2.1(6) . . . . ?
Sb S1 C1 N1 -178.1(4) . . . . ?
Sb S1 C1 S2 1.5(3) . . . . ?
Sb S2 C1 N1 177.9(4) . . . . ?
Sb S2 C1 S1 -1.7(3) . . . . ?
C1 N1 C2 C3 -86.2(6) . . . . ?
C4 N1 C2 C3 95.4(6) . . . . ?
N1 C2 C3 O1 -58.4(7) . . . . ?
C1 N1 C4 C5 -94.9(6) . . . . ?
C2 N1 C4 C5 83.4(5) . . . . ?
N1 C4 C5 C6 -93.3(6) . . . . ?
N1 C4 C5 C9 96.4(6) . . . . ?
N1 C4 C5 Fe1 0.3(7) . . . . ?
C9 C5 C6 C7 0.6(5) . . . . ?
C4 C5 C6 C7 -171.3(4) . . . . ?
Fe1 C5 C6 C7 59.4(4) . . . . ?
C9 C5 C6 Fe1 -58.8(3) . . . . ?
C4 C5 C6 Fe1 129.3(4) . . . . ?
C5 C6 C7 C8 -0.6(6) . . . . ?
Fe1 C6 C7 C8 59.4(4) . . . . ?
C5 C6 C7 Fe1 -60.0(3) . . . . ?
C6 C7 C8 C9 0.4(6) . . . . ?
Fe1 C7 C8 C9 59.9(4) . . . . ?
C6 C7 C8 Fe1 -59.5(4) . . . . ?
C7 C8 C9 C5 0.0(6) . . . . ?
Fe1 C8 C9 C5 59.5(3) . . . . ?
C7 C8 C9 Fe1 -59.5(4) . . . . ?
C6 C5 C9 C8 -0.3(6) . . . . ?
C4 C5 C9 C8 171.4(4) . . . . ?
Fe1 C5 C9 C8 -58.8(4) . . . . ?
C6 C5 C9 Fe1 58.5(3) . . . . ?
C4 C5 C9 Fe1 -129.8(5) . . . . ?
C14 C10 C11 C12 0.2(6) . . . . ?
Fe1 C10 C11 C12 -58.9(4) . . . . ?
C14 C10 C11 Fe1 59.2(4) . . . . ?
C10 C11 C12 C13 -0.3(7) . . . . ?
Fe1 C11 C12 C13 -58.8(4) . . . . ?
C10 C11 C12 Fe1 58.5(4) . . . . ?
C11 C12 C13 C14 0.2(7) . . . . ?
Fe1 C12 C13 C14 -59.2(4) . . . . ?
C11 C12 C13 Fe1 59.4(4) . . . . ?
C12 C13 C14 C10 0.0(6) . . . . ?
Fe1 C13 C14 C10 -60.4(4) . . . . ?
C12 C13 C14 Fe1 60.3(4) . . . . ?
C11 C10 C14 C13 -0.1(6) . . . . ?
Fe1 C10 C14 C13 60.3(4) . . . . ?
C11 C10 C14 Fe1 -60.5(4) . . . . ?
C16 N2 C15 S3 3.3(6) . . . . ?
C18 N2 C15 S3 174.9(3) . . . . ?
C16 N2 C15 S4 -176.5(3) . . . . ?
C18 N2 C15 S4 -4.9(6) . . . . ?
Sb S3 C15 N2 164.3(4) . . . . ?
Sb S3 C15 S4 -15.8(2) . . . . ?
Sb S4 C15 N2 -161.5(3) . . . . ?
Sb S4 C15 S3 18.7(3) . . . . ?
C15 N2 C16 C17 -81.7(6) . . . . ?
C18 N2 C16 C17 106.2(5) . . . . ?
N2 C16 C17 O2 -50.4(7) . . . . ?
C15 N2 C18 C19 -90.1(5) . . . . ?
C16 N2 C18 C19 82.0(5) . . . . ?
N2 C18 C19 C20 83.9(8) . . . . ?
N2 C18 C19 C23 -92.6(6) . . . . ?
N2 C18 C19 Fe2 176.2(4) . . . . ?
C23 C19 C20 C21 -2.1(8) . . . . ?
C18 C19 C20 C21 -179.2(6) . . . . ?
Fe2 C19 C20 C21 58.9(6) . . . . ?
C23 C19 C20 Fe2 -61.0(4) . . . . ?
C18 C19 C20 Fe2 121.9(6) . . . . ?
C19 C20 C21 C22 1.2(9) . . . . ?
Fe2 C20 C21 C22 59.6(5) . . . . ?
C19 C20 C21 Fe2 -58.4(5) . . . . ?
C20 C21 C22 C23 0.3(9) . . . . ?
Fe2 C21 C22 C23 59.3(4) . . . . ?
C20 C21 C22 Fe2 -59.1(6) . . . . ?
C21 C22 C23 C19 -1.6(7) . . . . ?
Fe2 C22 C23 C19 58.3(4) . . . . ?
C21 C22 C23 Fe2 -59.8(5) . . . . ?
C20 C19 C23 C22 2.3(7) . . . . ?
C18 C19 C23 C22 179.4(5) . . . . ?
Fe2 C19 C23 C22 -58.9(4) . . . . ?
C20 C19 C23 Fe2 61.2(5) . . . . ?
C18 C19 C23 Fe2 -121.7(6) . . . . ?
C28 C24 C25 C26 0.1(12) . . . . ?
Fe2 C24 C25 C26 -59.9(7) . . . . ?
C28 C24 C25 Fe2 60.0(7) . . . . ?
C24 C25 C26 C27 0.8(11) . . . . ?
Fe2 C25 C26 C27 -58.2(5) . . . . ?
C24 C25 C26 Fe2 59.0(7) . . . . ?
C25 C26 C27 C28 -1.3(9) . . . . ?
Fe2 C26 C27 C28 -59.9(5) . . . . ?
C25 C26 C27 Fe2 58.5(6) . . . . ?
C25 C24 C28 C27 -0.9(11) . . . . ?
Fe2 C24 C28 C27 59.2(6) . . . . ?
C25 C24 C28 Fe2 -60.2(7) . . . . ?
C26 C27 C28 C24 1.4(9) . . . . ?
Fe2 C27 C28 C24 -59.0(7) . . . . ?
C26 C27 C28 Fe2 60.4(5) . . . . ?
C30 N3 C29 S5 -2.8(7) . . . . ?
C32 N3 C29 S5 177.7(4) . . . . ?
C30 N3 C29 S6 177.4(4) . . . . ?
C32 N3 C29 S6 -2.1(6) . . . . ?
Sb S5 C29 N3 167.2(4) . . . . ?
Sb S5 C29 S6 -13.0(2) . . . . ?
Sb S6 C29 N3 -164.9(4) . . . . ?
Sb S6 C29 S5 15.3(3) . . . . ?
C29 N3 C30 C31 -78.0(7) . . . . ?
C32 N3 C30 C31 101.5(6) . . . . ?
N3 C30 C31 O3 -53.1(7) . . . . ?
C29 N3 C32 C33 -103.6(5) . . . . ?
C30 N3 C32 C33 76.9(5) . . . . ?
N3 C32 C33 C37 -91.5(6) . . . . ?
N3 C32 C33 C34 86.9(6) . . . . ?
N3 C32 C33 Fe3 178.0(3) . . . . ?
C37 C33 C34 C35 0.2(6) . . . . ?
C32 C33 C34 C35 -178.4(5) . . . . ?
Fe3 C33 C34 C35 59.4(4) . . . . ?
C37 C33 C34 Fe3 -59.2(4) . . . . ?
C32 C33 C34 Fe3 122.1(5) . . . . ?
C33 C34 C35 C36 -0.1(6) . . . . ?
Fe3 C34 C35 C36 58.6(4) . . . . ?
C33 C34 C35 Fe3 -58.7(3) . . . . ?
C34 C35 C36 C37 0.0(7) . . . . ?
Fe3 C35 C36 C37 58.6(4) . . . . ?
C34 C35 C36 Fe3 -58.6(4) . . . . ?
C35 C36 C37 C33 0.1(7) . . . . ?
Fe3 C36 C37 C33 59.3(4) . . . . ?
C35 C36 C37 Fe3 -59.2(4) . . . . ?
C34 C33 C37 C36 -0.2(6) . . . . ?
C32 C33 C37 C36 178.4(5) . . . . ?
Fe3 C33 C37 C36 -59.6(4) . . . . ?
C34 C33 C37 Fe3 59.4(3) . . . . ?
C32 C33 C37 Fe3 -121.9(5) . . . . ?
C42 C38 C39 C40 1.4(8) . . . . ?
Fe3 C38 C39 C40 -58.7(5) . . . . ?
C42 C38 C39 Fe3 60.2(4) . . . . ?
C38 C39 C40 C41 -1.0(8) . . . . ?
Fe3 C39 C40 C41 -59.5(5) . . . . ?
C38 C39 C40 Fe3 58.5(5) . . . . ?
C39 C40 C41 C42 0.2(7) . . . . ?
Fe3 C40 C41 C42 -59.5(4) . . . . ?
C39 C40 C41 Fe3 59.7(5) . . . . ?
C39 C38 C42 C41 -1.3(7) . . . . ?
Fe3 C38 C42 C41 58.8(4) . . . . ?
C39 C38 C42 Fe3 -60.1(5) . . . . ?
C40 C41 C42 C38 0.7(7) . . . . ?
Fe3 C41 C42 C38 -58.5(4) . . . . ?
C40 C41 C42 Fe3 59.2(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O3 0.84 2.18 2.684(6) 118.7 2_765
O2 H2 O1 0.84 1.98 2.800(6) 164.9 1_455
O3 H3 O4 0.84 1.83 2.654(7) 168.2 .
C2 H2A S5 0.99 2.84 3.682(6) 143.1 1_655
C3 H3B S1 0.99 3.02 3.682(6) 124.9 2_765
C4 H4A O1 0.99 2.52 3.136(7) 120.1 .
C17 H17A S3 0.99 2.88 3.432(7) 116.4 .
C31 H31A S5 0.99 2.84 3.409(7) 117.5 .
C31 H31B S3 0.99 2.79 3.551(6) 134.1 2_665
C32 H32A O4 0.99 2.66 3.593(7) 157.1 .
C32 H32B S6 0.99 2.48 2.997(5) 112.2 .
O4 H4 O2 0.84 2.00 2.740(7) 146.0 1_665
C51A H51C S2 0.99 3.03 3.765(18) 132.0 1_565
C51A H51D S3 0.99 2.74 3.710(17) 166.2 1_565

_refine_diff_density_max         1.666
_refine_diff_density_min         -1.056
_refine_diff_density_rms         0.108

####################################################################### 
# 
# 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_r9415
_database_code_depnum_ccdc_archive 'CCDC 1473947'
_audit_update_record             
;
2016-04-13 deposited with the CCDC.	2020-01-23 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C14 H15 Fe N O2'
_chemical_formula_sum            'C14 H15 Fe N O2'
_chemical_formula_weight         285.12
_chemical_absolute_configuration ?
_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'
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'
Fe Fe 0.3463 0.8444 '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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.7019(2)
_cell_length_b                   11.8123(5)
_cell_length_c                   17.7316(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1194.27(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      36.13
_cell_measurement_theta_min      2.87
_shelx_estimated_absorpt_T_max   0.698
_shelx_estimated_absorpt_T_min   0.664
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.8024
_exptl_absorpt_correction_T_min  0.7635
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs v2014/5'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rectangular
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.356
_exptl_crystal_size_mid          0.349
_exptl_crystal_size_min          0.309
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0263
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            23983
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         36.385
_diffrn_reflns_theta_min         2.072
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_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                   ?
_reflns_Friedel_coverage         0.733
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.961
_reflns_number_gt                5397
_reflns_number_total             5716
_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       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2013 (Sheldrick, 2008)'
_refine_diff_density_max         0.526
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 
;
 Flack x determined using 2206 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   -0.016(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     176
_refine_ls_number_reflns         5716
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0281
_refine_ls_R_factor_gt           0.0257
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0327P)²+0.1948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0609
_refine_ls_wR_factor_ref         0.0625
_refine_special_details          
;
All  H atoms were positioned geometrically and refined using a 
riding model with C---H = 0.95--0.99 Å and with Uiso(H) 
= 1.2 (1.5 for methyl groups) times Ueq(C). 
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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 0.73408(3) 0.34689(2) 0.82519(2) 0.01099(4) Uani 1 1 d . . . . .
O1 O 0.1300(18) 0.3614(12) 0.5078(5) 0.0172(12) Uani 0.56(3) 1 d D . P A 1
O2 O 0.0481(18) 0.2422(8) 0.6006(7) 0.0144(9) Uani 0.56(3) 1 d D . P A 1
O1' O 0.141(3) 0.3697(17) 0.5094(7) 0.028(3) Uani 0.44(3) 1 d D . P A 2
O2' O 0.080(2) 0.2272(7) 0.5975(10) 0.0144(9) Uani 0.44(3) 1 d D . P A 2
N1 N 0.3842(2) 0.35537(11) 0.60433(7) 0.0166(2) Uani 1 1 d . . . . .
C1 C 0.7434(3) 0.17379(11) 0.83231(8) 0.0173(2) Uani 1 1 d . . . . .
H1 H 0.6890 0.1219 0.7953 0.021 Uiso 1 1 calc R U . . .
C2 C 0.9738(3) 0.21904(12) 0.83756(8) 0.0164(2) Uani 1 1 d . . . . .
H2 H 1.1009 0.2024 0.8047 0.020 Uiso 1 1 calc R U . . .
C3 C 0.9809(3) 0.29374(13) 0.90056(8) 0.0163(2) Uani 1 1 d . . . . .
H3 H 1.1134 0.3358 0.9170 0.020 Uiso 1 1 calc R U . . .
C4 C 0.7549(3) 0.29446(12) 0.93457(7) 0.0179(2) Uani 1 1 d . . . . .
H4 H 0.7098 0.3369 0.9777 0.021 Uiso 1 1 calc R U . . .
C5 C 0.6087(3) 0.22029(13) 0.89246(9) 0.0186(3) Uani 1 1 d . . . . .
H5 H 0.4485 0.2044 0.9027 0.022 Uiso 1 1 calc R U . . .
C6 C 0.8133(3) 0.43494(12) 0.72920(8) 0.0145(2) Uani 1 1 d . . . . .
H6 H 0.9413 0.4215 0.6961 0.017 Uiso 1 1 calc R U . . .
C7 C 0.8151(3) 0.50893(12) 0.79278(8) 0.0152(2) Uani 1 1 d . . . . .
H7 H 0.9444 0.5530 0.8095 0.018 Uiso 1 1 calc R U . . .
C8 C 0.5892(3) 0.50514(11) 0.82668(9) 0.0160(2) Uani 1 1 d . . . . .
H8 H 0.5411 0.5462 0.8701 0.019 Uiso 1 1 calc R U . . .
C9 C 0.4478(3) 0.42919(13) 0.78428(8) 0.0157(2) Uani 1 1 d . . . . .
H9 H 0.2885 0.4111 0.7943 0.019 Uiso 1 1 calc R U . . .
C10 C 0.5862(3) 0.38460(12) 0.72385(8) 0.0140(2) Uani 1 1 d . . . . .
C11 C 0.5083(3) 0.30057(12) 0.66619(8) 0.0176(3) Uani 1 1 d . . . . .
H11A H 0.6467 0.2600 0.6461 0.021 Uiso 1 1 calc R U . . .
H11B H 0.4038 0.2442 0.6902 0.021 Uiso 1 1 calc R U . . .
C12 C 0.5039(3) 0.42803(14) 0.55083(8) 0.0190(3) Uani 1 1 d . . . . .
H12A H 0.6343 0.3881 0.5253 0.023 Uiso 1 1 calc R U . . .
H12B H 0.5643 0.4976 0.5751 0.023 Uiso 1 1 calc R U . . .
C13 C 0.3031(3) 0.45371(15) 0.49662(8) 0.0230(3) Uani 1 1 d . . . . .
H13A H 0.2319 0.5281 0.5083 0.028 Uiso 1 1 calc R U . A 1
H13B H 0.3598 0.4547 0.4439 0.028 Uiso 1 1 calc R U . A 1
C14 C 0.1869(3) 0.31061(13) 0.57426(8) 0.0170(2) Uani 1 1 d D . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.0494(13) . ?
Fe1 C2 2.0486(15) . ?
Fe1 C3 2.0398(14) . ?
Fe1 C4 2.0393(13) . ?
Fe1 C5 2.0420(15) . ?
Fe1 C6 2.0453(13) . ?
Fe1 C7 2.0512(14) . ?
Fe1 C8 2.0439(14) . ?
Fe1 C9 2.0338(15) . ?
Fe1 C10 2.0344(14) . ?
O1 C13 1.484(12) . ?
O1 C14 1.361(6) . ?
O2 C14 1.224(6) . ?
O1' C13 1.375(18) . ?
O1' C14 1.370(8) . ?
O2' C14 1.229(7) . ?
N1 C11 1.4569(18) . ?
N1 C12 1.450(2) . ?
N1 C14 1.3526(19) . ?
C1 H1 0.9500 . ?
C1 C2 1.421(2) . ?
C1 C5 1.424(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.424(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.423(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.421(2) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C6 C7 1.427(2) . ?
C6 C10 1.428(2) . ?
C7 H7 0.9500 . ?
C7 C8 1.422(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.421(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.431(2) . ?
C10 C11 1.493(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.526(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 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
C1 Fe1 C7 160.47(6) . . ?
C2 Fe1 C1 40.59(6) . . ?
C2 Fe1 C7 124.58(6) . . ?
C3 Fe1 C1 68.57(6) . . ?
C3 Fe1 C2 40.77(6) . . ?
C3 Fe1 C5 68.49(6) . . ?
C3 Fe1 C6 123.33(6) . . ?
C3 Fe1 C7 108.38(6) . . ?
C3 Fe1 C8 123.50(6) . . ?
C4 Fe1 C1 68.71(6) . . ?
C4 Fe1 C2 68.62(6) . . ?
C4 Fe1 C3 40.82(7) . . ?
C4 Fe1 C5 40.76(6) . . ?
C4 Fe1 C6 158.91(6) . . ?
C4 Fe1 C7 122.46(6) . . ?
C4 Fe1 C8 106.80(6) . . ?
C5 Fe1 C1 40.74(6) . . ?
C5 Fe1 C2 68.35(6) . . ?
C5 Fe1 C6 159.36(6) . . ?
C5 Fe1 C7 157.80(6) . . ?
C5 Fe1 C8 121.38(6) . . ?
C6 Fe1 C1 123.57(6) . . ?
C6 Fe1 C2 108.46(6) . . ?
C6 Fe1 C7 40.76(6) . . ?
C8 Fe1 C1 157.25(6) . . ?
C8 Fe1 C2 160.48(6) . . ?
C8 Fe1 C6 68.59(6) . . ?
C8 Fe1 C7 40.65(6) . . ?
C9 Fe1 C1 121.31(6) . . ?
C9 Fe1 C2 157.83(6) . . ?
C9 Fe1 C3 159.17(6) . . ?
C9 Fe1 C4 122.09(6) . . ?
C9 Fe1 C5 106.11(6) . . ?
C9 Fe1 C6 68.74(6) . . ?
C9 Fe1 C7 68.58(6) . . ?
C9 Fe1 C8 40.80(6) . . ?
C9 Fe1 C10 41.19(6) . . ?
C10 Fe1 C1 106.47(6) . . ?
C10 Fe1 C2 122.18(6) . . ?
C10 Fe1 C3 158.77(6) . . ?
C10 Fe1 C4 158.54(7) . . ?
C10 Fe1 C5 122.08(6) . . ?
C10 Fe1 C6 40.99(6) . . ?
C10 Fe1 C7 69.00(6) . . ?
C10 Fe1 C8 69.12(6) . . ?
C14 O1 C13 106.3(8) . . ?
C14 O1' C13 112.2(11) . . ?
C12 N1 C11 121.81(13) . . ?
C14 N1 C11 121.79(13) . . ?
C14 N1 C12 111.41(12) . . ?
Fe1 C1 H1 126.4 . . ?
C2 C1 Fe1 69.68(8) . . ?
C2 C1 H1 126.1 . . ?
C2 C1 C5 107.71(13) . . ?
C5 C1 Fe1 69.35(8) . . ?
C5 C1 H1 126.1 . . ?
Fe1 C2 H2 126.6 . . ?
C1 C2 Fe1 69.74(8) . . ?
C1 C2 H2 125.9 . . ?
C1 C2 C3 108.10(13) . . ?
C3 C2 Fe1 69.28(8) . . ?
C3 C2 H2 125.9 . . ?
Fe1 C3 H3 126.1 . . ?
C2 C3 Fe1 69.94(8) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 Fe1 69.57(8) . . ?
C4 C3 C2 108.08(13) . . ?
C4 C3 H3 126.0 . . ?
Fe1 C4 H4 126.1 . . ?
C3 C4 Fe1 69.61(8) . . ?
C3 C4 H4 126.1 . . ?
C5 C4 Fe1 69.72(8) . . ?
C5 C4 C3 107.75(12) . . ?
C5 C4 H4 126.1 . . ?
Fe1 C5 H5 126.3 . . ?
C1 C5 Fe1 69.90(8) . . ?
C1 C5 H5 125.8 . . ?
C4 C5 Fe1 69.52(8) . . ?
C4 C5 C1 108.36(14) . . ?
C4 C5 H5 125.8 . . ?
Fe1 C6 H6 126.8 . . ?
C7 C6 Fe1 69.84(8) . . ?
C7 C6 H6 125.8 . . ?
C7 C6 C10 108.31(13) . . ?
C10 C6 Fe1 69.10(8) . . ?
C10 C6 H6 125.8 . . ?
Fe1 C7 H7 126.7 . . ?
C6 C7 Fe1 69.40(8) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 Fe1 69.40(8) . . ?
C8 C7 C6 107.94(13) . . ?
C8 C7 H7 126.0 . . ?
Fe1 C8 H8 126.4 . . ?
C7 C8 Fe1 69.95(8) . . ?
C7 C8 H8 126.0 . . ?
C9 C8 Fe1 69.22(8) . . ?
C9 C8 C7 108.07(13) . . ?
C9 C8 H8 126.0 . . ?
Fe1 C9 H9 126.4 . . ?
C8 C9 Fe1 69.98(8) . . ?
C8 C9 H9 125.8 . . ?
C8 C9 C10 108.40(13) . . ?
C10 C9 Fe1 69.43(8) . . ?
C10 C9 H9 125.8 . . ?
C6 C10 Fe1 69.92(8) . . ?
C6 C10 C9 107.28(12) . . ?
C6 C10 C11 126.31(14) . . ?
C9 C10 Fe1 69.38(8) . . ?
C9 C10 C11 126.41(14) . . ?
C11 C10 Fe1 125.65(10) . . ?
N1 C11 C10 111.39(12) . . ?
N1 C11 H11A 109.4 . . ?
N1 C11 H11B 109.3 . . ?
C10 C11 H11A 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 108.0 . . ?
N1 C12 H12A 111.7 . . ?
N1 C12 H12B 111.7 . . ?
N1 C12 C13 100.18(13) . . ?
H12A C12 H12B 109.5 . . ?
C13 C12 H12A 111.7 . . ?
C13 C12 H12B 111.7 . . ?
O1 C13 C12 105.6(3) . . ?
O1 C13 H13A 110.6 . . ?
O1 C13 H13B 110.6 . . ?
O1' C13 C12 104.9(4) . . ?
C12 C13 H13A 110.6 . . ?
C12 C13 H13B 110.6 . . ?
H13A C13 H13B 108.8 . . ?
O2 C14 O1 117.9(8) . . ?
O2 C14 N1 130.2(7) . . ?
O2' C14 O1' 126.5(12) . . ?
O2' C14 N1 126.4(8) . . ?
N1 C14 O1 111.5(6) . . ?
N1 C14 O1' 106.9(8) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C11 H11A O2 0.99 2.44 3.361(10) 155.5 1_655
C12 H12A O2' 0.99 2.59 3.236(16) 123.1 4_556

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 C1 C2 C3 58.84(10) . . . . ?
Fe1 C1 C5 C4 -59.07(10) . . . . ?
Fe1 C2 C3 C4 59.33(10) . . . . ?
Fe1 C3 C4 C5 59.52(10) . . . . ?
Fe1 C4 C5 C1 59.31(10) . . . . ?
Fe1 C6 C7 C8 -58.88(9) . . . . ?
Fe1 C6 C10 C9 59.58(9) . . . . ?
Fe1 C6 C10 C11 -120.09(14) . . . . ?
Fe1 C7 C8 C9 -58.91(10) . . . . ?
Fe1 C8 C9 C10 -58.98(10) . . . . ?
Fe1 C9 C10 C6 -59.91(9) . . . . ?
Fe1 C9 C10 C11 119.75(14) . . . . ?
Fe1 C10 C11 N1 173.02(11) . . . . ?
N1 C12 C13 O1 -21.4(6) . . . . ?
N1 C12 C13 O1' -19.4(9) . . . . ?
C1 C2 C3 Fe1 -59.12(10) . . . . ?
C1 C2 C3 C4 0.21(16) . . . . ?
C2 C1 C5 Fe1 59.34(10) . . . . ?
C2 C1 C5 C4 0.27(16) . . . . ?
C2 C3 C4 Fe1 -59.56(10) . . . . ?
C2 C3 C4 C5 -0.04(16) . . . . ?
C3 C4 C5 Fe1 -59.45(9) . . . . ?
C3 C4 C5 C1 -0.14(16) . . . . ?
C5 C1 C2 Fe1 -59.14(9) . . . . ?
C5 C1 C2 C3 -0.29(16) . . . . ?
C6 C7 C8 Fe1 58.88(10) . . . . ?
C6 C7 C8 C9 -0.03(16) . . . . ?
C6 C10 C11 N1 -96.83(17) . . . . ?
C7 C6 C10 Fe1 -59.01(10) . . . . ?
C7 C6 C10 C9 0.57(15) . . . . ?
C7 C6 C10 C11 -179.10(13) . . . . ?
C7 C8 C9 Fe1 59.37(10) . . . . ?
C7 C8 C9 C10 0.39(16) . . . . ?
C8 C9 C10 Fe1 59.33(10) . . . . ?
C8 C9 C10 C6 -0.59(15) . . . . ?
C8 C9 C10 C11 179.08(13) . . . . ?
C9 C10 C11 N1 83.56(17) . . . . ?
C10 C6 C7 Fe1 58.55(10) . . . . ?
C10 C6 C7 C8 -0.33(16) . . . . ?
C11 N1 C12 C13 175.69(13) . . . . ?
C11 N1 C14 O1 -166.8(6) . . . . ?
C11 N1 C14 O2 20.8(8) . . . . ?
C11 N1 C14 O1' -168.8(9) . . . . ?
C11 N1 C14 O2' 6.0(7) . . . . ?
C12 N1 C11 C10 69.45(18) . . . . ?
C12 N1 C14 O1 -11.4(7) . . . . ?
C12 N1 C14 O2 176.2(7) . . . . ?
C12 N1 C14 O1' -13.4(9) . . . . ?
C12 N1 C14 O2' 161.4(7) . . . . ?
C13 O1 C14 O2 169.7(8) . . . . ?
C13 O1 C14 N1 -3.7(10) . . . . ?
C13 O1' C14 O2' -175.5(9) . . . . ?
C13 O1' C14 N1 -0.7(16) . . . . ?
C14 O1 C13 C12 16.3(9) . . . . ?
C14 O1' C13 C12 13.4(15) . . . . ?
C14 N1 C11 C10 -137.69(15) . . . . ?
C14 N1 C12 C13 20.30(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
