# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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 1544295'
_audit_update_record             
;
2017-04-17 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H62 Cl4 Fe2 N2'
_chemical_formula_weight         824.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_H-M   P2(1)/n

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

_cell_length_a                   9.1376(11)
_cell_length_b                   14.5702(17)
_cell_length_c                   15.7911(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.838(3)
_cell_angle_gamma                90.00
_cell_volume                     2102.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    301(2)
_cell_measurement_reflns_used    3005
_cell_measurement_theta_min      2.5592
_cell_measurement_theta_max      23.1390

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             872
_exptl_absorpt_coefficient_mu    0.973
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.7524
_exptl_absorpt_correction_T_max  0.8144
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      301(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12173
_diffrn_reflns_av_R_equivalents  0.0606
_diffrn_reflns_av_sigmaI/netI    0.0707
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.56
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3693
_reflns_number_gt                2271
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0872P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3693
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1048
_refine_ls_R_factor_gt           0.0570
_refine_ls_wR_factor_ref         0.1674
_refine_ls_wR_factor_gt          0.1539
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.50141(8) 0.41326(5) 0.56991(4) 0.0470(3) Uani 1 1 d . . .
Cl1 Cl 0.44267(15) 0.42738(8) 0.42093(7) 0.0524(4) Uani 1 1 d . . .
Cl2 Cl 0.71015(16) 0.33594(11) 0.58412(10) 0.0780(5) Uani 1 1 d . . .
N1 N 0.3004(4) 0.3078(2) 0.6899(2) 0.0298(8) Uani 1 1 d . . .
C2 C 0.1676(5) 0.4229(3) 0.6256(3) 0.0347(10) Uani 1 1 d . . .
C1 C 0.3144(5) 0.3761(3) 0.6355(2) 0.0319(10) Uani 1 1 d . . .
C6 C 0.1477(5) 0.2949(3) 0.7270(3) 0.0378(11) Uani 1 1 d . . .
C9 C 0.4234(4) 0.2474(3) 0.7123(2) 0.0311(10) Uani 1 1 d . . .
C7 C 0.1555(6) 0.2815(3) 0.8223(3) 0.0541(14) Uani 1 1 d . . .
H7A H 0.0585 0.2734 0.8437 0.081 Uiso 1 1 calc R . .
H7B H 0.1996 0.3345 0.8483 0.081 Uiso 1 1 calc R . .
H7C H 0.2133 0.2282 0.8353 0.081 Uiso 1 1 calc R . .
C4 C 0.1031(5) 0.3944(3) 0.5397(3) 0.0527(13) Uani 1 1 d . . .
H4A H 0.1628 0.4184 0.4953 0.079 Uiso 1 1 calc R . .
H4B H 0.0056 0.4184 0.5337 0.079 Uiso 1 1 calc R . .
H4C H 0.1004 0.3287 0.5360 0.079 Uiso 1 1 calc R . .
C5 C 0.0784(5) 0.3857(3) 0.7000(3) 0.0417(11) Uani 1 1 d . . .
H5A H 0.0807 0.4289 0.7467 0.050 Uiso 1 1 calc R . .
H5B H -0.0227 0.3763 0.6825 0.050 Uiso 1 1 calc R . .
C17 C 0.4487(5) 0.1695(3) 0.6632(3) 0.0364(11) Uani 1 1 d . . .
C10 C 0.5125(5) 0.2730(3) 0.7817(3) 0.0414(12) Uani 1 1 d . . .
C3 C 0.1804(6) 0.5257(3) 0.6305(3) 0.0538(13) Uani 1 1 d . . .
H3A H 0.2104 0.5432 0.6867 0.081 Uiso 1 1 calc R . .
H3B H 0.0873 0.5531 0.6171 0.081 Uiso 1 1 calc R . .
H3C H 0.2517 0.5465 0.5908 0.081 Uiso 1 1 calc R . .
C8 C 0.0712(6) 0.2125(3) 0.6878(3) 0.0548(14) Uani 1 1 d . . .
H8A H 0.0657 0.2200 0.6274 0.082 Uiso 1 1 calc R . .
H8B H -0.0258 0.2075 0.7099 0.082 Uiso 1 1 calc R . .
H8C H 0.1254 0.1578 0.7012 0.082 Uiso 1 1 calc R . .
C18 C 0.3626(5) 0.1456(3) 0.5836(3) 0.0426(12) Uani 1 1 d . . .
H18A H 0.2811 0.1891 0.5783 0.051 Uiso 1 1 calc R . .
C11 C 0.4965(6) 0.3620(3) 0.8310(3) 0.0496(13) Uani 1 1 d . . .
H11A H 0.4046 0.3909 0.8126 0.060 Uiso 1 1 calc R . .
C13 C 0.4884(7) 0.3462(4) 0.9257(3) 0.0743(19) Uani 1 1 d . . .
H13A H 0.4078 0.3062 0.9376 0.111 Uiso 1 1 calc R . .
H13B H 0.4743 0.4039 0.9539 0.111 Uiso 1 1 calc R . .
H13C H 0.5778 0.3186 0.9456 0.111 Uiso 1 1 calc R . .
C20 C 0.2986(7) 0.0489(3) 0.5871(3) 0.0662(16) Uani 1 1 d . . .
H20A H 0.2442 0.0368 0.5358 0.099 Uiso 1 1 calc R . .
H20B H 0.2348 0.0440 0.6346 0.099 Uiso 1 1 calc R . .
H20C H 0.3765 0.0051 0.5929 0.099 Uiso 1 1 calc R . .
C16 C 0.5645(6) 0.1140(3) 0.6891(3) 0.0515(13) Uani 1 1 d . . .
H16A H 0.5836 0.0608 0.6586 0.062 Uiso 1 1 calc R . .
C15 C 0.6512(6) 0.1344(4) 0.7573(3) 0.0584(15) Uani 1 1 d . . .
H15A H 0.7270 0.0952 0.7734 0.070 Uiso 1 1 calc R . .
C12 C 0.6213(8) 0.4268(4) 0.8082(4) 0.081(2) Uani 1 1 d . . .
H12A H 0.6226 0.4352 0.7479 0.122 Uiso 1 1 calc R . .
H12B H 0.7127 0.4009 0.8270 0.122 Uiso 1 1 calc R . .
H12C H 0.6069 0.4850 0.8353 0.122 Uiso 1 1 calc R . .
C19 C 0.4601(7) 0.1572(4) 0.5058(3) 0.0687(17) Uani 1 1 d . . .
H19A H 0.4977 0.2187 0.5044 0.103 Uiso 1 1 calc R . .
H19B H 0.4033 0.1456 0.4553 0.103 Uiso 1 1 calc R . .
H19C H 0.5399 0.1145 0.5092 0.103 Uiso 1 1 calc R . .
C14 C 0.6255(6) 0.2139(4) 0.8026(3) 0.0556(14) Uani 1 1 d . . .
H14A H 0.6863 0.2281 0.8485 0.067 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.083(4) . ?
Fe1 Cl2 2.2238(16) . ?
Fe1 Cl1 2.3814(14) 3_666 ?
Fe1 Cl1 2.4142(14) . ?
Cl1 Fe1 2.3814(14) 3_666 ?
N1 C1 1.321(5) . ?
N1 C9 1.467(5) . ?
N1 C6 1.534(5) . ?
C2 C1 1.511(6) . ?
C2 C4 1.528(6) . ?
C2 C5 1.538(6) . ?
C2 C3 1.506(6) . ?
C6 C8 1.516(6) . ?
C6 C7 1.519(6) . ?
C6 C5 1.525(6) . ?
C9 C17 1.395(6) . ?
C9 C10 1.407(6) . ?
C17 C16 1.389(6) . ?
C17 C18 1.513(6) . ?
C10 C14 1.380(6) . ?
C10 C11 1.520(6) . ?
C18 C20 1.527(7) . ?
C18 C19 1.537(7) . ?
C11 C13 1.515(7) . ?
C11 C12 1.528(7) . ?
C16 C15 1.361(7) . ?
C15 C14 1.384(7) . ?

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 Cl2 121.80(11) . . ?
C1 Fe1 Cl1 113.58(12) . 3_666 ?
Cl2 Fe1 Cl1 107.75(6) . 3_666 ?
C1 Fe1 Cl1 109.54(11) . . ?
Cl2 Fe1 Cl1 108.64(6) . . ?
Cl1 Fe1 Cl1 91.18(4) 3_666 . ?
Fe1 Cl1 Fe1 88.82(4) 3_666 . ?
C1 N1 C9 121.9(3) . . ?
C1 N1 C6 116.0(3) . . ?
C9 N1 C6 122.1(3) . . ?
C1 C2 C4 107.5(3) . . ?
C1 C2 C5 104.0(3) . . ?
C4 C2 C5 112.4(4) . . ?
C1 C2 C3 112.0(4) . . ?
C4 C2 C3 110.1(4) . . ?
C5 C2 C3 110.7(4) . . ?
N1 C1 C2 108.2(4) . . ?
N1 C1 Fe1 127.3(3) . . ?
C2 C1 Fe1 124.4(3) . . ?
C8 C6 C7 108.5(4) . . ?
C8 C6 C5 112.7(4) . . ?
C7 C6 C5 113.7(4) . . ?
C8 C6 N1 110.9(3) . . ?
C7 C6 N1 111.4(4) . . ?
C5 C6 N1 99.3(3) . . ?
C17 C9 C10 123.4(4) . . ?
C17 C9 N1 119.1(3) . . ?
C10 C9 N1 117.5(4) . . ?
C6 C5 C2 107.3(4) . . ?
C16 C17 C9 116.2(4) . . ?
C16 C17 C18 119.7(4) . . ?
C9 C17 C18 124.1(4) . . ?
C14 C10 C9 116.3(4) . . ?
C14 C10 C11 119.1(4) . . ?
C9 C10 C11 124.5(4) . . ?
C17 C18 C20 112.2(4) . . ?
C17 C18 C19 109.7(4) . . ?
C20 C18 C19 110.9(4) . . ?
C13 C11 C10 112.5(4) . . ?
C13 C11 C12 112.0(4) . . ?
C10 C11 C12 109.2(5) . . ?
C15 C16 C17 122.5(5) . . ?
C16 C15 C14 119.4(4) . . ?
C10 C14 C15 122.0(5) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.078
####################################################################### 
# 
# 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 1544296'
_audit_update_record             
;
2017-04-17 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H72 Br2 Fe2 N2 S2'
_chemical_formula_weight         964.68

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   'P-1   '

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

_cell_length_a                   9.2020(7)
_cell_length_b                   10.7924(10)
_cell_length_c                   12.6760(10)
_cell_angle_alpha                85.581(4)
_cell_angle_beta                 72.995(4)
_cell_angle_gamma                78.723(4)
_cell_volume                     1180.33(17)
_cell_formula_units_Z            1
_cell_measurement_temperature    233(2)
_cell_measurement_reflns_used    8530
_cell_measurement_theta_min      2.3535
_cell_measurement_theta_max      27.5358

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    2.426
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      233(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            24257
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         2.35
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4142
_reflns_number_gt                3017
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0493P)²+0.6272P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4142
_refine_ls_number_parameters     235
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0725
_refine_ls_R_factor_gt           0.0420
_refine_ls_wR_factor_ref         0.0972
_refine_ls_wR_factor_gt          0.0900
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.27588(4) 0.78308(4) 0.61080(4) 0.03965(15) Uani 1 1 d . . .
Fe1 Fe 0.48044(6) 0.89579(5) 0.59836(4) 0.02912(16) Uani 1 1 d . . .
S3 S 0.38136(11) 1.11689(9) 0.59511(8) 0.0325(2) Uani 1 1 d . . .
N1 N 0.6399(3) 0.7375(3) 0.7605(2) 0.0265(7) Uani 1 1 d . . .
C9 C 0.5503(4) 0.6372(3) 0.7682(3) 0.0259(8) Uani 1 1 d . . .
C14 C 0.5128(5) 0.4472(4) 0.7021(3) 0.0360(10) Uani 1 1 d . . .
H14A H 0.5470 0.3800 0.6526 0.043 Uiso 1 1 calc R . .
C1 C 0.6168(4) 0.8432(3) 0.7035(3) 0.0288(9) Uani 1 1 d . . .
C11 C 0.7475(4) 0.5316(4) 0.5952(3) 0.0314(9) Uani 1 1 d . . .
H11A H 0.8018 0.6005 0.6005 0.038 Uiso 1 1 calc R . .
C10 C 0.6035(4) 0.5398(3) 0.6914(3) 0.0280(8) Uani 1 1 d . . .
C6 C 0.7642(4) 0.7260(4) 0.8215(3) 0.0367(10) Uani 1 1 d . . .
C16 C 0.3241(5) 0.5492(4) 0.8553(3) 0.0414(10) Uani 1 1 d . . .
H16A H 0.2291 0.5518 0.9099 0.050 Uiso 1 1 calc R . .
C13 C 0.7038(5) 0.5488(4) 0.4866(3) 0.0370(10) Uani 1 1 d . . .
H13A H 0.6350 0.6292 0.4862 0.056 Uiso 1 1 calc R . .
H13B H 0.6523 0.4809 0.4796 0.056 Uiso 1 1 calc R . .
H13C H 0.7965 0.5472 0.4252 0.056 Uiso 1 1 calc R . .
C17 C 0.4086(4) 0.6447(4) 0.8508(3) 0.0338(9) Uani 1 1 d . . .
C15 C 0.3754(5) 0.4519(4) 0.7829(3) 0.0421(11) Uani 1 1 d . . .
H15A H 0.3165 0.3885 0.7885 0.051 Uiso 1 1 calc R . .
C12 C 0.8575(5) 0.4049(4) 0.5958(4) 0.0455(11) Uani 1 1 d . . .
H12A H 0.8862 0.3949 0.6642 0.068 Uiso 1 1 calc R . .
H12B H 0.9496 0.4035 0.5340 0.068 Uiso 1 1 calc R . .
H12C H 0.8063 0.3365 0.5896 0.068 Uiso 1 1 calc R . .
C2 C 0.7130(5) 0.9322(4) 0.7288(4) 0.0450(11) Uani 1 1 d . . .
C18 C 0.3393(5) 0.7488(4) 0.9342(3) 0.0477(11) Uani 1 1 d . . .
H18A H 0.4166 0.8039 0.9255 0.057 Uiso 1 1 calc R . .
C8 C 0.6955(6) 0.7144(5) 0.9451(4) 0.0649(15) Uani 1 1 d . . .
H8A H 0.7765 0.7069 0.9812 0.097 Uiso 1 1 calc R . .
H8B H 0.6477 0.6400 0.9623 0.097 Uiso 1 1 calc R . .
H8C H 0.6182 0.7889 0.9711 0.097 Uiso 1 1 calc R . .
C19 C 0.3039(6) 0.6942(5) 1.0534(4) 0.0658(15) Uani 1 1 d . . .
H19A H 0.3980 0.6453 1.0658 0.099 Uiso 1 1 calc R . .
H19B H 0.2278 0.6402 1.0642 0.099 Uiso 1 1 calc R . .
H19C H 0.2638 0.7629 1.1051 0.099 Uiso 1 1 calc R . .
C4 C 0.7963(7) 0.9984(6) 0.6288(5) 0.095(2) Uani 1 1 d . . .
H4A H 0.8724 0.9371 0.5799 0.142 Uiso 1 1 calc R . .
H4B H 0.8478 1.0584 0.6503 0.142 Uiso 1 1 calc R . .
H4C H 0.7231 1.0429 0.5910 0.142 Uiso 1 1 calc R . .
C7 C 0.8903(5) 0.6120(5) 0.7829(4) 0.0660(15) Uani 1 1 d . . .
H7A H 0.9675 0.6067 0.8221 0.099 Uiso 1 1 calc R . .
H7B H 0.9383 0.6207 0.7043 0.099 Uiso 1 1 calc R . .
H7C H 0.8457 0.5359 0.7975 0.099 Uiso 1 1 calc R . .
C20 C 0.1936(6) 0.8305(5) 0.9141(4) 0.0760(17) Uani 1 1 d . . .
H20A H 0.2181 0.8659 0.8397 0.114 Uiso 1 1 calc R . .
H20B H 0.1551 0.8984 0.9666 0.114 Uiso 1 1 calc R . .
H20C H 0.1152 0.7790 0.9233 0.114 Uiso 1 1 calc R . .
C3 C 0.5949(7) 1.0302(5) 0.8115(5) 0.089(2) Uani 1 1 d . . .
H3A H 0.5251 1.0822 0.7745 0.134 Uiso 1 1 calc R . .
H3B H 0.6503 1.0835 0.8374 0.134 Uiso 1 1 calc R . .
H3C H 0.5360 0.9856 0.8738 0.134 Uiso 1 1 calc R . .
C21 C 0.1735(5) 1.1386(4) 0.6325(4) 0.0568(13) Uani 1 1 d . . .
H21A H 0.1343 1.2073 0.5873 0.068 Uiso 1 1 calc R . .
H21B H 0.1429 1.0613 0.6175 0.068 Uiso 1 1 calc R . .
C5 C 0.8219(5) 0.8491(4) 0.7855(4) 0.0529(12) Uani 1 1 d . . .
H5A H 0.8257 0.8920 0.8499 0.064 Uiso 1 1 calc R . .
H5B H 0.9265 0.8323 0.7347 0.064 Uiso 1 1 calc R . .
C22 C 0.1034(6) 1.1693(6) 0.7518(5) 0.093(2) Uani 1 1 d . . .
H22A H -0.0082 1.1798 0.7696 0.139 Uiso 1 1 calc R . .
H22B H 0.1315 1.2470 0.7664 0.139 Uiso 1 1 calc R . .
H22C H 0.1414 1.1010 0.7967 0.139 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.3959(6) . ?
Fe1 C1 2.064(4) . ?
Fe1 S3 2.3838(10) . ?
Fe1 S3 2.4104(11) 2_676 ?
S3 C21 1.803(4) . ?
S3 Fe1 2.4104(11) 2_676 ?
N1 C1 1.317(5) . ?
N1 C9 1.465(5) . ?
N1 C6 1.539(5) . ?
C9 C10 1.403(5) . ?
C9 C17 1.406(5) . ?
C14 C15 1.370(6) . ?
C14 C10 1.397(5) . ?
C1 C2 1.534(5) . ?
C11 C10 1.509(5) . ?
C11 C13 1.532(5) . ?
C11 C12 1.534(5) . ?
C6 C8 1.514(6) . ?
C6 C5 1.516(6) . ?
C6 C7 1.517(6) . ?
C16 C15 1.367(6) . ?
C16 C17 1.396(6) . ?
C17 C18 1.515(6) . ?
C2 C4 1.487(6) . ?
C2 C5 1.516(6) . ?
C2 C3 1.566(7) . ?
C18 C20 1.531(6) . ?
C18 C19 1.545(6) . ?
C21 C22 1.494(7) . ?

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 S3 113.88(11) . . ?
C1 Fe1 S3 114.74(10) . 2_676 ?
S3 Fe1 S3 95.79(4) . 2_676 ?
C1 Fe1 Br1 118.49(10) . . ?
S3 Fe1 Br1 108.80(3) . . ?
S3 Fe1 Br1 102.29(3) 2_676 . ?
C21 S3 Fe1 108.07(15) . . ?
C21 S3 Fe1 117.69(17) . 2_676 ?
Fe1 S3 Fe1 84.21(4) . 2_676 ?
C1 N1 C9 122.3(3) . . ?
C1 N1 C6 116.3(3) . . ?
C9 N1 C6 121.4(3) . . ?
C10 C9 C17 121.7(3) . . ?
C10 C9 N1 119.9(3) . . ?
C17 C9 N1 118.3(3) . . ?
C15 C14 C10 121.6(4) . . ?
N1 C1 C2 107.4(3) . . ?
N1 C1 Fe1 130.7(3) . . ?
C2 C1 Fe1 121.9(3) . . ?
C10 C11 C13 109.9(3) . . ?
C10 C11 C12 111.6(3) . . ?
C13 C11 C12 109.6(3) . . ?
C14 C10 C9 117.5(3) . . ?
C14 C10 C11 117.8(3) . . ?
C9 C10 C11 124.6(3) . . ?
C8 C6 C5 113.1(4) . . ?
C8 C6 C7 108.9(4) . . ?
C5 C6 C7 111.9(4) . . ?
C8 C6 N1 111.4(3) . . ?
C5 C6 N1 100.5(3) . . ?
C7 C6 N1 110.8(3) . . ?
C15 C16 C17 122.0(4) . . ?
C16 C17 C9 117.2(4) . . ?
C16 C17 C18 117.4(4) . . ?
C9 C17 C18 125.3(4) . . ?
C16 C15 C14 119.8(4) . . ?
C4 C2 C5 112.4(4) . . ?
C4 C2 C1 113.1(4) . . ?
C5 C2 C1 104.9(3) . . ?
C4 C2 C3 110.3(5) . . ?
C5 C2 C3 110.2(4) . . ?
C1 C2 C3 105.5(4) . . ?
C17 C18 C20 111.6(4) . . ?
C17 C18 C19 111.2(4) . . ?
C20 C18 C19 110.4(4) . . ?
C22 C21 S3 111.3(4) . . ?
C2 C5 C6 108.7(3) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.677
_refine_diff_density_min         -0.339
_refine_diff_density_rms         0.073
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1570135'
_audit_update_record             
;
2017-08-22 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H72 Br2 Cl4 Fe2 N2 S2'
_chemical_formula_weight         1106.48

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic'
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   10.487(4)
_cell_length_b                   18.279(6)
_cell_length_c                   28.035(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5374(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    9911
_cell_measurement_theta_min      2.3439
_cell_measurement_theta_max      21.3851

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2288
_exptl_absorpt_coefficient_mu    2.333
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            73129
_diffrn_reflns_av_R_equivalents  0.1075
_diffrn_reflns_av_sigmaI/netI    0.0429
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4726
_reflns_number_gt                3058
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1112P)²+15.0861P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4726
_refine_ls_number_parameters     253
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1171
_refine_ls_R_factor_gt           0.0704
_refine_ls_wR_factor_ref         0.2143
_refine_ls_wR_factor_gt          0.1950
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.047
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.07978(9) 0.01148(5) 0.54735(3) 0.0407(3) Uani 1 1 d . . .
Br1 Br 0.07319(9) -0.09616(4) 0.59630(3) 0.0657(3) Uani 1 1 d . . .
S1 S -0.14468(17) 0.02324(9) 0.53109(6) 0.0442(4) Uani 1 1 d . . .
N1 N 0.2205(5) 0.1182(3) 0.61306(18) 0.0395(12) Uani 1 1 d . . .
C1 C 0.1713(6) 0.1047(3) 0.5712(2) 0.0392(15) Uani 1 1 d . . .
C6 C 0.2803(8) 0.1939(4) 0.6206(3) 0.056(2) Uani 1 1 d . . .
C9 C 0.2255(7) 0.0623(3) 0.6501(2) 0.0423(16) Uani 1 1 d . . .
C2 C 0.1956(8) 0.1726(4) 0.5400(2) 0.0545(19) Uani 1 1 d . . .
C11 C 0.0057(8) 0.1046(4) 0.6813(3) 0.059(2) Uani 1 1 d . . .
H11A H 0.0174 0.1426 0.6571 0.071 Uiso 1 1 calc R . .
C10 C 0.1251(8) 0.0571(4) 0.6824(2) 0.0510(18) Uani 1 1 d . . .
C18 C 0.4336(7) 0.0120(5) 0.6132(3) 0.065(2) Uani 1 1 d . . .
H18A H 0.4242 0.0559 0.5934 0.078 Uiso 1 1 calc R . .
C17 C 0.3263(7) 0.0129(4) 0.6498(3) 0.0544(19) Uani 1 1 d . . .
C5 C 0.2417(10) 0.2301(4) 0.5743(3) 0.083(3) Uani 1 1 d . . .
H5A H 0.1745 0.2654 0.5801 0.100 Uiso 1 1 calc R . .
H5B H 0.3141 0.2558 0.5607 0.100 Uiso 1 1 calc R . .
C16 C 0.3293(10) -0.0398(4) 0.6857(3) 0.073(3) Uani 1 1 d . . .
H16A H 0.3981 -0.0718 0.6872 0.088 Uiso 1 1 calc R . .
C8 C 0.2270(12) 0.2311(5) 0.6639(4) 0.104(4) Uani 1 1 d . . .
H8A H 0.2548 0.2057 0.6920 0.156 Uiso 1 1 calc R . .
H8B H 0.1356 0.2306 0.6625 0.156 Uiso 1 1 calc R . .
H8C H 0.2566 0.2808 0.6650 0.156 Uiso 1 1 calc R . .
C19 C 0.5676(8) 0.0148(6) 0.6360(4) 0.099(3) Uani 1 1 d . . .
H19A H 0.5736 0.0568 0.6565 0.148 Uiso 1 1 calc R . .
H19B H 0.6309 0.0182 0.6114 0.148 Uiso 1 1 calc R . .
H19C H 0.5815 -0.0288 0.6544 0.148 Uiso 1 1 calc R . .
C14 C 0.1339(10) 0.0029(5) 0.7177(3) 0.073(2) Uani 1 1 d . . .
H14A H 0.0708 -0.0003 0.7409 0.087 Uiso 1 1 calc R . .
C4 C 0.0781(10) 0.1973(5) 0.5140(4) 0.098(4) Uani 1 1 d . . .
H4A H 0.0507 0.1596 0.4926 0.147 Uiso 1 1 calc R . .
H4B H 0.0968 0.2409 0.4963 0.147 Uiso 1 1 calc R . .
H4C H 0.0116 0.2073 0.5367 0.147 Uiso 1 1 calc R . .
C15 C 0.2351(11) -0.0458(5) 0.7184(3) 0.084(3) Uani 1 1 d . . .
H15A H 0.2383 -0.0825 0.7414 0.100 Uiso 1 1 calc R . .
C20 C 0.4229(10) -0.0538(6) 0.5805(4) 0.096(3) Uani 1 1 d . . .
H20A H 0.4913 -0.0529 0.5577 0.144 Uiso 1 1 calc R . .
H20B H 0.3428 -0.0522 0.5639 0.144 Uiso 1 1 calc R . .
H20C H 0.4278 -0.0978 0.5990 0.144 Uiso 1 1 calc R . .
C7 C 0.4210(10) 0.1903(5) 0.6272(5) 0.108(4) Uani 1 1 d . . .
H7A H 0.4590 0.1668 0.6000 0.162 Uiso 1 1 calc R . .
H7B H 0.4401 0.1628 0.6554 0.162 Uiso 1 1 calc R . .
H7C H 0.4545 0.2389 0.6303 0.162 Uiso 1 1 calc R . .
C12 C -0.1106(8) 0.0599(6) 0.6682(3) 0.082(3) Uani 1 1 d . . .
H12A H -0.1844 0.0910 0.6677 0.123 Uiso 1 1 calc R . .
H12B H -0.1226 0.0218 0.6913 0.123 Uiso 1 1 calc R . .
H12C H -0.0987 0.0387 0.6372 0.123 Uiso 1 1 calc R . .
C13 C -0.0185(11) 0.1421(6) 0.7297(3) 0.097(3) Uani 1 1 d . . .
H13A H 0.0549 0.1705 0.7384 0.145 Uiso 1 1 calc R . .
H13B H -0.0338 0.1056 0.7536 0.145 Uiso 1 1 calc R . .
H13C H -0.0915 0.1735 0.7272 0.145 Uiso 1 1 calc R . .
C3 C 0.3019(12) 0.1514(6) 0.5037(4) 0.109(4) Uani 1 1 d . . .
H3A H 0.3766 0.1359 0.5207 0.163 Uiso 1 1 calc R . .
H3B H 0.3223 0.1930 0.4842 0.163 Uiso 1 1 calc R . .
H3C H 0.2721 0.1122 0.4837 0.163 Uiso 1 1 calc R . .
Cl2 Cl 0.1400(7) 0.1953(4) 0.2975(2) 0.239(3) Uani 1 1 d . . .
Cl1 Cl 0.3312(10) 0.2195(5) 0.3705(3) 0.340(6) Uani 1 1 d . . .
C21 C -0.2184(10) 0.1113(5) 0.5299(3) 0.088(3) Uani 1 1 d . . .
H21A H -0.2440 0.1247 0.5616 0.132 Uiso 1 1 calc R . .
H21B H -0.2919 0.1099 0.5095 0.132 Uiso 1 1 calc R . .
H21C H -0.1589 0.1468 0.5179 0.132 Uiso 1 1 calc R . .
C22 C 0.2166(19) 0.1688(9) 0.3474(8) 0.197(9) Uani 1 1 d . . .
H22B H 0.2525 0.1209 0.3412 0.237 Uiso 1 1 calc R . .
H22A H 0.1524 0.1625 0.3720 0.237 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.067(6) . ?
Fe1 S1 2.388(2) 5_556 ?
Fe1 Br1 2.4000(13) . ?
Fe1 S1 2.407(2) . ?
S1 C21 1.787(9) . ?
S1 Fe1 2.388(2) 5_556 ?
N1 C1 1.305(8) . ?
N1 C9 1.459(8) . ?
N1 C6 1.534(8) . ?
C1 C2 1.541(9) . ?
C6 C7 1.488(12) . ?
C6 C8 1.500(12) . ?
C6 C5 1.512(11) . ?
C9 C10 1.392(10) . ?
C9 C17 1.390(10) . ?
C2 C4 1.501(11) . ?
C2 C5 1.505(10) . ?
C2 C3 1.558(13) . ?
C11 C12 1.514(12) . ?
C11 C10 1.524(11) . ?
C11 C13 1.540(11) . ?
C10 C14 1.402(10) . ?
C18 C20 1.517(12) . ?
C18 C17 1.522(11) . ?
C18 C19 1.545(12) . ?
C17 C16 1.394(11) . ?
C16 C15 1.353(13) . ?
C14 C15 1.387(13) . ?
Cl2 C22 1.685(19) . ?
Cl1 C22 1.65(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe1 S1 112.63(19) . 5_556 ?
C1 Fe1 Br1 120.26(18) . . ?
S1 Fe1 Br1 108.48(6) 5_556 . ?
C1 Fe1 S1 116.24(19) . . ?
S1 Fe1 S1 97.36(7) 5_556 . ?
Br1 Fe1 S1 98.82(6) . . ?
C21 S1 Fe1 110.2(3) . 5_556 ?
C21 S1 Fe1 120.5(4) . . ?
Fe1 S1 Fe1 82.64(7) 5_556 . ?
C1 N1 C9 121.4(5) . . ?
C1 N1 C6 117.1(5) . . ?
C9 N1 C6 121.3(5) . . ?
N1 C1 C2 107.0(5) . . ?
N1 C1 Fe1 129.1(4) . . ?
C2 C1 Fe1 123.8(4) . . ?
C7 C6 C8 106.8(8) . . ?
C7 C6 C5 113.0(8) . . ?
C8 C6 C5 113.4(8) . . ?
C7 C6 N1 112.4(7) . . ?
C8 C6 N1 111.6(6) . . ?
C5 C6 N1 99.7(5) . . ?
C10 C9 C17 122.4(6) . . ?
C10 C9 N1 119.0(6) . . ?
C17 C9 N1 118.5(6) . . ?
C4 C2 C5 111.3(7) . . ?
C4 C2 C1 112.5(6) . . ?
C5 C2 C1 104.7(5) . . ?
C4 C2 C3 110.2(8) . . ?
C5 C2 C3 111.2(8) . . ?
C1 C2 C3 106.8(6) . . ?
C12 C11 C10 111.1(7) . . ?
C12 C11 C13 108.8(7) . . ?
C10 C11 C13 111.8(7) . . ?
C9 C10 C14 117.2(7) . . ?
C9 C10 C11 124.7(6) . . ?
C14 C10 C11 118.1(7) . . ?
C20 C18 C17 111.2(7) . . ?
C20 C18 C19 110.1(8) . . ?
C17 C18 C19 113.1(8) . . ?
C16 C17 C9 117.4(8) . . ?
C16 C17 C18 117.6(8) . . ?
C9 C17 C18 125.0(7) . . ?
C2 C5 C6 109.2(6) . . ?
C15 C16 C17 122.0(9) . . ?
C10 C14 C15 121.0(8) . . ?
C16 C15 C14 119.8(8) . . ?
Cl2 C22 Cl1 120.8(10) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.259
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1570210'
_audit_update_record             
;
2017-10-13 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H63 Br3 Fe4 N2 S4'
_chemical_formula_weight         1163.29

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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic'
_symmetry_space_group_name_H-M   P2(1)

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

_cell_length_a                   10.0062(10)
_cell_length_b                   16.5247(16)
_cell_length_c                   15.3223(15)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.251(3)
_cell_angle_gamma                90.00
_cell_volume                     2493.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    304(2)
_cell_measurement_reflns_used    9989
_cell_measurement_theta_min      2.2602
_cell_measurement_theta_max      26.6071

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.550
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1180
_exptl_absorpt_coefficient_mu    3.740
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3716
_exptl_absorpt_correction_T_max  0.5072
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      304(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26133
_diffrn_reflns_av_R_equivalents  0.0457
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.00
_reflns_number_total             8713
_reflns_number_gt                7476
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
; calc 
 [1.00000+0.00000exp(0.00(sinθ/λ)²)]/ 
   [σ²(Fo²)+0.0000+0.0000*P+(0.0382P)²+-1.0000sinθ/λ] 
 where P = 0.33333Fo² + 0.66667Fc² 
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.127(7)
_refine_ls_number_reflns         8713
_refine_ls_number_parameters     479
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0442
_refine_ls_R_factor_gt           0.0337
_refine_ls_wR_factor_ref         0.0797
_refine_ls_wR_factor_gt          0.0766
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_restrained_S_all      0.997
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 2.01347(6) 0.60476(4) -0.78524(4) 0.03673(14) Uani 1 1 d . . .
Br1 Br 2.02664(6) 0.31120(3) -0.80327(4) 0.06429(16) Uani 1 1 d . . .
Fe4 Fe 2.27865(6) 0.55892(4) -0.72564(4) 0.04106(15) Uani 1 1 d . . .
Fe3 Fe 2.09451(6) 0.54977(4) -0.61364(4) 0.03968(15) Uani 1 1 d . . .
Br2 Br 2.06311(6) 0.56661(4) -0.46684(3) 0.06792(16) Uani 1 1 d . . .
Fe2 Fe 2.07713(6) 0.44425(4) -0.75339(4) 0.03983(15) Uani 1 1 d . . .
Br3 Br 2.50359(6) 0.58029(5) -0.74111(5) 0.0900(2) Uani 1 1 d . . .
S4 S 1.90432(11) 0.51429(7) -0.71120(8) 0.0431(3) Uani 1 1 d . . .
S3 S 2.24834(12) 0.45452(8) -0.63303(8) 0.0485(3) Uani 1 1 d . . .
S2 S 2.16574(11) 0.66374(7) -0.67528(7) 0.0419(3) Uani 1 1 d . . .
S1 S 2.14341(12) 0.52623(7) -0.85763(8) 0.0442(3) Uani 1 1 d . . .
C10 C 1.8526(4) 0.8117(3) -0.7178(3) 0.0396(10) Uani 1 1 d . . .
N2 N 1.3780(3) 0.7208(2) -0.3009(2) 0.0345(8) Uani 1 1 d . . .
N1 N 1.8274(3) 0.7420(2) -0.8624(2) 0.0316(7) Uani 1 1 d . . .
C8 C 1.5965(5) 0.8085(4) -0.8907(4) 0.0674(15) Uani 1 1 d . . .
H8A H 1.6281 0.8590 -0.8637 0.101 Uiso 1 1 calc R . .
H8B H 1.5735 0.7726 -0.8463 0.101 Uiso 1 1 calc R . .
H8C H 1.5177 0.8178 -0.9353 0.101 Uiso 1 1 calc R . .
C9 C 1.9000(4) 0.7980(2) -0.7967(3) 0.0322(9) Uani 1 1 d . . .
C21 C 1.3037(5) 0.7252(3) -0.3770(3) 0.0447(11) Uani 1 1 d . . .
H21A H 1.2680 0.6795 -0.4082 0.054 Uiso 1 1 calc R . .
C2 C 1.7775(4) 0.6297(3) -0.9514(3) 0.0389(10) Uani 1 1 d . . .
C17 C 2.0177(4) 0.8350(2) -0.8153(3) 0.0346(10) Uani 1 1 d . . .
C28 C 1.3866(6) 0.8197(4) -0.1744(4) 0.0696(16) Uani 1 1 d . . .
H28A H 1.2895 0.8176 -0.1804 0.104 Uiso 1 1 calc R . .
H28B H 1.4184 0.8721 -0.1530 0.104 Uiso 1 1 calc R . .
H28C H 1.4266 0.7790 -0.1332 0.104 Uiso 1 1 calc R . .
C1 C 1.8651(4) 0.6672(2) -0.8697(3) 0.0301(8) Uani 1 1 d . . .
C27 C 1.5785(5) 0.8076(3) -0.2536(4) 0.0637(14) Uani 1 1 d . . .
H27A H 1.6046 0.7979 -0.3100 0.096 Uiso 1 1 calc R . .
H27B H 1.6177 0.7670 -0.2122 0.096 Uiso 1 1 calc R . .
H27C H 1.6102 0.8600 -0.2322 0.096 Uiso 1 1 calc R . .
C5 C 1.6622(5) 0.6906(3) -0.9758(4) 0.0548(13) Uani 1 1 d . . .
H5A H 1.6402 0.6968 -1.0397 0.066 Uiso 1 1 calc R . .
H5B H 1.5817 0.6718 -0.9548 0.066 Uiso 1 1 calc R . .
C29 C 1.4273(4) 0.6445(2) -0.2601(3) 0.0346(9) Uani 1 1 d . . .
C30 C 1.5361(4) 0.6074(3) -0.2921(3) 0.0468(11) Uani 1 1 d . . .
C36 C 1.4263(5) 0.5418(3) -0.1523(3) 0.0533(12) Uani 1 1 d . . .
H36A H 1.3906 0.5189 -0.1060 0.064 Uiso 1 1 calc R . .
C37 C 1.3675(4) 0.6111(3) -0.1928(3) 0.0389(10) Uani 1 1 d . . .
C13 C 1.6254(6) 0.8201(4) -0.6642(4) 0.0804(19) Uani 1 1 d . . .
H13A H 1.5903 0.8541 -0.7139 0.121 Uiso 1 1 calc R . .
H13B H 1.6622 0.8532 -0.6142 0.121 Uiso 1 1 calc R . .
H13C H 1.5536 0.7871 -0.6496 0.121 Uiso 1 1 calc R . .
C34 C 1.5881(5) 0.5370(3) -0.2480(4) 0.0591(14) Uani 1 1 d . . .
H34A H 1.6601 0.5104 -0.2664 0.071 Uiso 1 1 calc R . .
C38 C 1.2357(4) 0.6418(3) -0.1689(3) 0.0443(11) Uani 1 1 d . . .
H38A H 1.2147 0.6940 -0.1985 0.053 Uiso 1 1 calc R . .
C19 C 2.2211(5) 0.7789(4) -0.8703(4) 0.0607(14) Uani 1 1 d . . .
H19A H 2.2584 0.7687 -0.9228 0.091 Uiso 1 1 calc R . .
H19B H 2.2119 0.7287 -0.8404 0.091 Uiso 1 1 calc R . .
H19C H 2.2804 0.8144 -0.8317 0.091 Uiso 1 1 calc R . .
C18 C 2.0811(5) 0.8187(3) -0.8961(3) 0.0441(11) Uani 1 1 d . . .
H18A H 2.0220 0.7811 -0.9347 0.053 Uiso 1 1 calc R . .
C16 C 2.0823(5) 0.8899(3) -0.7529(3) 0.0501(12) Uani 1 1 d . . .
H16A H 2.1606 0.9156 -0.7633 0.060 Uiso 1 1 calc R . .
C6 C 1.7080(4) 0.7705(3) -0.9331(3) 0.0416(11) Uani 1 1 d . . .
C11 C 1.7374(5) 0.7657(3) -0.6882(3) 0.0472(11) Uani 1 1 d . . .
H11A H 1.6964 0.7303 -0.7370 0.057 Uiso 1 1 calc R . .
C31 C 1.5883(5) 0.6327(4) -0.3734(3) 0.0602(14) Uani 1 1 d . . .
H31A H 1.5521 0.6868 -0.3893 0.072 Uiso 1 1 calc R . .
C14 C 1.9222(5) 0.8685(3) -0.6595(3) 0.0486(12) Uani 1 1 d . . .
H14A H 1.8913 0.8804 -0.6072 0.058 Uiso 1 1 calc R . .
C35 C 1.5354(6) 0.5066(3) -0.1788(4) 0.0610(14) Uani 1 1 d . . .
H35A H 1.5747 0.4610 -0.1491 0.073 Uiso 1 1 calc R . .
C26 C 1.4266(5) 0.8045(3) -0.2639(3) 0.0415(10) Uani 1 1 d . . .
C39 C 1.1202(5) 0.5838(4) -0.2032(4) 0.0685(16) Uani 1 1 d . . .
H39A H 1.0373 0.6040 -0.1880 0.103 Uiso 1 1 calc R . .
H39B H 1.1401 0.5315 -0.1768 0.103 Uiso 1 1 calc R . .
H39C H 1.1102 0.5793 -0.2665 0.103 Uiso 1 1 calc R . .
C3 C 1.8657(5) 0.6224(3) -1.0235(3) 0.0517(12) Uani 1 1 d . . .
H3A H 1.8982 0.6750 -1.0362 0.078 Uiso 1 1 calc R . .
H3B H 1.8124 0.6002 -1.0764 0.078 Uiso 1 1 calc R . .
H3C H 1.9415 0.5875 -1.0031 0.078 Uiso 1 1 calc R . .
C40 C 1.2452(6) 0.6548(4) -0.0704(4) 0.0749(17) Uani 1 1 d . . .
H40A H 1.3188 0.6911 -0.0493 0.112 Uiso 1 1 calc R . .
H40B H 1.2611 0.6038 -0.0402 0.112 Uiso 1 1 calc R . .
H40C H 1.1617 0.6776 -0.0591 0.112 Uiso 1 1 calc R . .
C12 C 1.7928(6) 0.7127(3) -0.6092(3) 0.0643(15) Uani 1 1 d . . .
H12A H 1.8635 0.6787 -0.6237 0.096 Uiso 1 1 calc R . .
H12B H 1.7211 0.6797 -0.5944 0.096 Uiso 1 1 calc R . .
H12C H 1.8290 0.7462 -0.5594 0.096 Uiso 1 1 calc R . .
C7 C 1.7568(5) 0.8324(3) -0.9942(3) 0.0626(15) Uani 1 1 d . . .
H7A H 1.7846 0.8809 -0.9614 0.094 Uiso 1 1 calc R . .
H7B H 1.6842 0.8448 -1.0423 0.094 Uiso 1 1 calc R . .
H7C H 1.8322 0.8105 -1.0174 0.094 Uiso 1 1 calc R . .
C22 C 1.2777(6) 0.8088(3) -0.4129(3) 0.0551(13) Uani 1 1 d . . .
C4 C 1.7260(5) 0.5458(3) -0.9311(3) 0.0538(12) Uani 1 1 d . . .
H4A H 1.6713 0.5240 -0.9837 0.081 Uiso 1 1 calc R . .
H4B H 1.6725 0.5501 -0.8852 0.081 Uiso 1 1 calc R . .
H4C H 1.8020 0.5107 -0.9118 0.081 Uiso 1 1 calc R . .
C25 C 1.3535(8) 0.8591(4) -0.3361(4) 0.091(2) Uani 1 1 d . . .
H25A H 1.4186 0.8940 -0.3575 0.110 Uiso 1 1 calc R . .
H25B H 1.2896 0.8931 -0.3122 0.110 Uiso 1 1 calc R . .
C32 C 1.5347(8) 0.5775(5) -0.4499(4) 0.100(2) Uani 1 1 d . . .
H32A H 1.5687 0.5948 -0.5016 0.151 Uiso 1 1 calc R . .
H32B H 1.4373 0.5794 -0.4616 0.151 Uiso 1 1 calc R . .
H32C H 1.5641 0.5231 -0.4352 0.151 Uiso 1 1 calc R . .
C15 C 2.0348(6) 0.9071(3) -0.6776(3) 0.0563(13) Uani 1 1 d . . .
H15A H 2.0790 0.9453 -0.6381 0.068 Uiso 1 1 calc R . .
C20 C 2.0953(6) 0.8962(4) -0.9495(3) 0.0732(18) Uani 1 1 d . . .
H20A H 2.1353 0.8831 -1.0002 0.110 Uiso 1 1 calc R . .
H20B H 2.1521 0.9342 -0.9127 0.110 Uiso 1 1 calc R . .
H20C H 2.0072 0.9196 -0.9689 0.110 Uiso 1 1 calc R . .
C24 C 1.1283(6) 0.8245(4) -0.4345(4) 0.085(2) Uani 1 1 d . . .
H24A H 1.1127 0.8784 -0.4574 0.127 Uiso 1 1 calc R . .
H24B H 1.0897 0.8189 -0.3817 0.127 Uiso 1 1 calc R . .
H24C H 1.0866 0.7863 -0.4781 0.127 Uiso 1 1 calc R . .
C23 C 1.3386(9) 0.8163(4) -0.4979(4) 0.097(2) Uani 1 1 d . . .
H23A H 1.3228 0.8699 -0.5218 0.146 Uiso 1 1 calc R . .
H23B H 1.2964 0.7775 -0.5407 0.146 Uiso 1 1 calc R . .
H23C H 1.4345 0.8062 -0.4843 0.146 Uiso 1 1 calc R . .
C33 C 1.7440(6) 0.6390(5) -0.3590(5) 0.092(2) Uani 1 1 d . . .
H33A H 1.7714 0.6559 -0.4131 0.138 Uiso 1 1 calc R . .
H33B H 1.7832 0.5871 -0.3416 0.138 Uiso 1 1 calc R . .
H33C H 1.7746 0.6778 -0.3132 0.138 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C1 2.064(4) . ?
Fe1 S1 2.2623(13) . ?
Fe1 S4 2.2707(12) . ?
Fe1 S2 2.2796(13) . ?
Fe1 Fe2 2.7512(9) . ?
Fe1 Fe4 2.7542(9) . ?
Fe1 Fe3 2.7637(8) . ?
Br1 Fe2 2.3528(8) . ?
Fe4 S2 2.2764(13) . ?
Fe4 S3 2.2880(14) . ?
Fe4 S1 2.2889(13) . ?
Fe4 Br3 2.3317(8) . ?
Fe4 Fe3 2.7364(8) . ?
Fe4 Fe2 2.7445(9) . ?
Fe3 S3 2.2577(13) . ?
Fe3 S2 2.2775(13) . ?
Fe3 S4 2.2776(13) . ?
Fe3 Br2 2.3424(8) . ?
Fe3 Fe2 2.7428(9) . ?
Fe2 S4 2.2683(13) . ?
Fe2 S1 2.2811(13) . ?
Fe2 S3 2.2891(13) . ?
C10 C14 1.395(6) . ?
C10 C9 1.392(6) . ?
C10 C11 1.516(6) . ?
N2 C21 1.268(6) . ?
N2 C29 1.454(5) . ?
N2 C26 1.542(6) . ?
N1 C1 1.304(5) . ?
N1 C9 1.463(5) . ?
N1 C6 1.536(5) . ?
C8 C6 1.523(7) . ?
C9 C17 1.401(6) . ?
C21 C22 1.494(7) . ?
C2 C4 1.530(6) . ?
C2 C5 1.526(6) . ?
C2 C1 1.525(6) . ?
C2 C3 1.537(6) . ?
C17 C16 1.391(6) . ?
C17 C18 1.513(6) . ?
C28 C26 1.516(7) . ?
C27 C26 1.501(6) . ?
C5 C6 1.508(7) . ?
C29 C37 1.394(6) . ?
C29 C30 1.412(6) . ?
C30 C34 1.397(7) . ?
C30 C31 1.493(7) . ?
C36 C35 1.362(7) . ?
C36 C37 1.382(7) . ?
C37 C38 1.518(6) . ?
C13 C11 1.531(7) . ?
C34 C35 1.362(7) . ?
C38 C39 1.522(7) . ?
C38 C40 1.511(7) . ?
C19 C18 1.534(7) . ?
C18 C20 1.540(7) . ?
C16 C15 1.354(7) . ?
C6 C7 1.525(7) . ?
C11 C12 1.517(7) . ?
C31 C32 1.507(8) . ?
C31 C33 1.538(8) . ?
C14 C15 1.365(7) . ?
C26 C25 1.511(7) . ?
C22 C24 1.494(8) . ?
C22 C25 1.527(8) . ?
C22 C23 1.539(8) . ?

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 S1 113.03(11) . . ?
C1 Fe1 S4 106.62(11) . . ?
S1 Fe1 S4 103.70(5) . . ?
C1 Fe1 S2 124.16(12) . . ?
S1 Fe1 S2 103.93(5) . . ?
S4 Fe1 S2 103.29(5) . . ?
C1 Fe1 Fe2 135.32(11) . . ?
S1 Fe1 Fe2 53.05(3) . . ?
S4 Fe1 Fe2 52.65(3) . . ?
S2 Fe1 Fe2 100.25(4) . . ?
C1 Fe1 Fe4 152.68(10) . . ?
S1 Fe1 Fe4 53.20(4) . . ?
S4 Fe1 Fe4 100.01(4) . . ?
S2 Fe1 Fe4 52.75(3) . . ?
Fe2 Fe1 Fe4 59.80(2) . . ?
C1 Fe1 Fe3 144.84(11) . . ?
S1 Fe1 Fe3 100.42(4) . . ?
S4 Fe1 Fe3 52.69(4) . . ?
S2 Fe1 Fe3 52.63(3) . . ?
Fe2 Fe1 Fe3 59.65(2) . . ?
Fe4 Fe1 Fe3 59.46(2) . . ?
S2 Fe4 S3 103.59(5) . . ?
S2 Fe4 S1 103.18(5) . . ?
S3 Fe4 S1 104.32(5) . . ?
S2 Fe4 Br3 117.74(4) . . ?
S3 Fe4 Br3 114.47(4) . . ?
S1 Fe4 Br3 112.05(4) . . ?
S2 Fe4 Fe3 53.08(3) . . ?
S3 Fe4 Fe3 52.48(3) . . ?
S1 Fe4 Fe3 100.54(4) . . ?
Br3 Fe4 Fe3 147.35(3) . . ?
S2 Fe4 Fe2 100.52(4) . . ?
S3 Fe4 Fe2 53.18(3) . . ?
S1 Fe4 Fe2 52.96(3) . . ?
Br3 Fe4 Fe2 141.69(4) . . ?
Fe3 Fe4 Fe2 60.06(2) . . ?
S2 Fe4 Fe1 52.86(3) . . ?
S3 Fe4 Fe1 100.77(4) . . ?
S1 Fe4 Fe1 52.32(3) . . ?
Br3 Fe4 Fe1 144.59(4) . . ?
Fe3 Fe4 Fe1 60.44(2) . . ?
Fe2 Fe4 Fe1 60.04(2) . . ?
S3 Fe3 S2 104.53(5) . . ?
S3 Fe3 S4 104.11(5) . . ?
S2 Fe3 S4 103.14(5) . . ?
S3 Fe3 Br2 114.85(4) . . ?
S2 Fe3 Br2 113.91(4) . . ?
S4 Fe3 Br2 114.94(4) . . ?
S3 Fe3 Fe4 53.50(4) . . ?
S2 Fe3 Fe4 53.05(3) . . ?
S4 Fe3 Fe4 100.36(4) . . ?
Br2 Fe3 Fe4 144.68(3) . . ?
S3 Fe3 Fe2 53.42(4) . . ?
S2 Fe3 Fe2 100.55(4) . . ?
S4 Fe3 Fe2 52.73(3) . . ?
Br2 Fe3 Fe2 145.53(3) . . ?
Fe4 Fe3 Fe2 60.12(2) . . ?
S3 Fe3 Fe1 101.27(4) . . ?
S2 Fe3 Fe1 52.70(3) . . ?
S4 Fe3 Fe1 52.47(3) . . ?
Br2 Fe3 Fe1 143.87(3) . . ?
Fe4 Fe3 Fe1 60.10(2) . . ?
Fe2 Fe3 Fe1 59.95(2) . . ?
S4 Fe2 S1 103.17(5) . . ?
S4 Fe2 S3 103.40(5) . . ?
S1 Fe2 S3 104.53(5) . . ?
S4 Fe2 Br1 116.03(4) . . ?
S1 Fe2 Br1 113.57(4) . . ?
S3 Fe2 Br1 114.69(4) . . ?
S4 Fe2 Fe3 53.04(4) . . ?
S1 Fe2 Fe3 100.55(4) . . ?
S3 Fe2 Fe3 52.38(4) . . ?
Br1 Fe2 Fe3 145.87(3) . . ?
S4 Fe2 Fe4 100.36(4) . . ?
S1 Fe2 Fe4 53.22(3) . . ?
S3 Fe2 Fe4 53.14(4) . . ?
Br1 Fe2 Fe4 143.60(3) . . ?
Fe3 Fe2 Fe4 59.83(2) . . ?
S4 Fe2 Fe1 52.73(3) . . ?
S1 Fe2 Fe1 52.42(3) . . ?
S3 Fe2 Fe1 100.83(4) . . ?
Br1 Fe2 Fe1 144.46(3) . . ?
Fe3 Fe2 Fe1 60.40(2) . . ?
Fe4 Fe2 Fe1 60.15(2) . . ?
Fe2 S4 Fe1 74.62(4) . . ?
Fe2 S4 Fe3 74.22(4) . . ?
Fe1 S4 Fe3 74.84(4) . . ?
Fe3 S3 Fe4 74.02(4) . . ?
Fe3 S3 Fe2 74.20(4) . . ?
Fe4 S3 Fe2 73.69(4) . . ?
Fe4 S2 Fe3 73.87(4) . . ?
Fe4 S2 Fe1 74.39(4) . . ?
Fe3 S2 Fe1 74.67(4) . . ?
Fe1 S1 Fe2 74.53(4) . . ?
Fe1 S1 Fe4 74.48(4) . . ?
Fe2 S1 Fe4 73.82(4) . . ?
C14 C10 C9 117.2(4) . . ?
C14 C10 C11 117.7(4) . . ?
C9 C10 C11 125.0(4) . . ?
C21 N2 C29 122.9(4) . . ?
C21 N2 C26 112.4(4) . . ?
C29 N2 C26 124.1(3) . . ?
C1 N1 C9 122.9(3) . . ?
C1 N1 C6 115.5(3) . . ?
C9 N1 C6 121.3(3) . . ?
C10 C9 C17 122.4(4) . . ?
C10 C9 N1 119.7(4) . . ?
C17 C9 N1 117.9(3) . . ?
N2 C21 C22 115.3(4) . . ?
C4 C2 C5 112.3(4) . . ?
C4 C2 C1 111.5(4) . . ?
C5 C2 C1 103.5(3) . . ?
C4 C2 C3 109.3(4) . . ?
C5 C2 C3 112.4(4) . . ?
C1 C2 C3 107.6(3) . . ?
C16 C17 C9 116.7(4) . . ?
C16 C17 C18 117.8(4) . . ?
C9 C17 C18 125.5(4) . . ?
N1 C1 C2 108.8(3) . . ?
N1 C1 Fe1 127.4(3) . . ?
C2 C1 Fe1 123.8(3) . . ?
C6 C5 C2 108.2(4) . . ?
C37 C29 C30 122.9(4) . . ?
C37 C29 N2 120.3(4) . . ?
C30 C29 N2 116.8(4) . . ?
C34 C30 C29 116.0(4) . . ?
C34 C30 C31 118.7(4) . . ?
C29 C30 C31 125.0(4) . . ?
C35 C36 C37 121.4(5) . . ?
C36 C37 C29 117.1(4) . . ?
C36 C37 C38 119.2(4) . . ?
C29 C37 C38 123.5(4) . . ?
C35 C34 C30 121.4(5) . . ?
C39 C38 C40 110.0(4) . . ?
C39 C38 C37 110.2(4) . . ?
C40 C38 C37 112.7(4) . . ?
C17 C18 C19 111.3(4) . . ?
C17 C18 C20 112.2(4) . . ?
C19 C18 C20 109.1(4) . . ?
C15 C16 C17 122.1(4) . . ?
C5 C6 C8 110.9(4) . . ?
C5 C6 N1 100.2(3) . . ?
C8 C6 N1 111.3(4) . . ?
C5 C6 C7 115.2(4) . . ?
C8 C6 C7 108.9(4) . . ?
N1 C6 C7 110.2(3) . . ?
C10 C11 C12 109.8(4) . . ?
C10 C11 C13 113.9(5) . . ?
C12 C11 C13 109.1(4) . . ?
C30 C31 C32 110.5(5) . . ?
C30 C31 C33 113.3(5) . . ?
C32 C31 C33 111.3(5) . . ?
C15 C14 C10 121.4(4) . . ?
C36 C35 C34 121.1(5) . . ?
C27 C26 C28 109.0(4) . . ?
C27 C26 C25 113.9(5) . . ?
C28 C26 C25 113.1(5) . . ?
C27 C26 N2 108.4(4) . . ?
C28 C26 N2 111.4(4) . . ?
C25 C26 N2 100.8(4) . . ?
C21 C22 C24 110.1(5) . . ?
C21 C22 C25 100.9(4) . . ?
C24 C22 C25 114.6(5) . . ?
C21 C22 C23 108.4(5) . . ?
C24 C22 C23 109.3(5) . . ?
C25 C22 C23 113.0(5) . . ?
C26 C25 C22 110.4(4) . . ?
C16 C15 C14 120.2(4) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.562
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1570137'
_audit_update_record             
;
2017-08-22 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H62 Br4 Fe2 N2'
_chemical_formula_weight         1002.26

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'P2(1)/n  '

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

_cell_length_a                   9.2767(2)
_cell_length_b                   14.5310(4)
_cell_length_c                   15.8281(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.4710(10)
_cell_angle_gamma                90.00
_cell_volume                     2133.55(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9947
_cell_measurement_theta_min      2.5358
_cell_measurement_theta_max      33.6463

_exptl_crystal_description       BLOCK
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    4.454
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.3298
_exptl_absorpt_correction_T_max  0.4407
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26713
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_sigmaI/netI    0.0151
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.54
_diffrn_reflns_theta_max         24.99
_reflns_number_total             3741
_reflns_number_gt                3385
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0532P)²+4.1373P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3741
_refine_ls_number_parameters     217
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0363
_refine_ls_R_factor_gt           0.0323
_refine_ls_wR_factor_ref         0.0936
_refine_ls_wR_factor_gt          0.0917
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.06805(4) 0.92811(3) 0.08902(2) 0.03482(12) Uani 1 1 d . . .
Br2 Br 0.20954(4) 1.18165(3) 0.07482(3) 0.04462(14) Uani 1 1 d . . .
Fe1 Fe -0.00624(5) 1.09356(3) 0.06604(3) 0.02836(14) Uani 1 1 d . . .
N1 N -0.2058(3) 1.19590(16) 0.18668(15) 0.0187(5) Uani 1 1 d . . .
C18 C -0.1601(4) 1.3599(2) 0.0791(2) 0.0283(7) Uani 1 1 d . . .
H18A H -0.2396 1.3135 0.0755 0.034 Uiso 1 1 calc R . .
C2 C -0.3343(3) 1.0777(2) 0.1260(2) 0.0231(6) Uani 1 1 d . . .
C6 C -0.3548(3) 1.2061(2) 0.2273(2) 0.0238(6) Uani 1 1 d . . .
C1 C -0.1904(3) 1.1280(2) 0.13319(18) 0.0195(6) Uani 1 1 d . . .
C9 C -0.0884(3) 1.2595(2) 0.20679(19) 0.0218(6) Uani 1 1 d . . .
C17 C -0.0703(3) 1.3386(2) 0.1569(2) 0.0251(7) Uani 1 1 d . . .
C7 C -0.3426(4) 1.2183(3) 0.3224(2) 0.0339(8) Uani 1 1 d . . .
H7A H -0.2908 1.1657 0.3468 0.051 Uiso 1 1 calc R . .
H7B H -0.4393 1.2218 0.3466 0.051 Uiso 1 1 calc R . .
H7C H -0.2898 1.2751 0.3350 0.051 Uiso 1 1 calc R . .
C5 C -0.4203(3) 1.1134(2) 0.2018(2) 0.0267(7) Uani 1 1 d . . .
H5A H -0.4136 1.0694 0.2494 0.032 Uiso 1 1 calc R . .
H5B H -0.5231 1.1211 0.1861 0.032 Uiso 1 1 calc R . .
C10 C 0.0055(3) 1.2377(2) 0.2740(2) 0.0266(7) Uani 1 1 d . . .
C3 C -0.3158(4) 0.9735(2) 0.1297(2) 0.0343(8) Uani 1 1 d . . .
H3A H -0.2616 0.9527 0.0804 0.051 Uiso 1 1 calc R . .
H3B H -0.4108 0.9440 0.1297 0.051 Uiso 1 1 calc R . .
H3C H -0.2632 0.9568 0.1814 0.051 Uiso 1 1 calc R . .
C14 C 0.1156(4) 1.2991(3) 0.2929(2) 0.0357(8) Uani 1 1 d . . .
H14A H 0.1796 1.2866 0.3386 0.043 Uiso 1 1 calc R . .
C8 C -0.4360(4) 1.2883(2) 0.1911(2) 0.0332(8) Uani 1 1 d . . .
H8A H -0.4448 1.2817 0.1296 0.050 Uiso 1 1 calc R . .
H8B H -0.3833 1.3450 0.2044 0.050 Uiso 1 1 calc R . .
H8C H -0.5324 1.2912 0.2159 0.050 Uiso 1 1 calc R . .
C15 C 0.1334(4) 1.3785(3) 0.2458(2) 0.0401(9) Uani 1 1 d . . .
H15A H 0.2086 1.4202 0.2599 0.048 Uiso 1 1 calc R . .
C13 C -0.0084(5) 1.1652(3) 0.4193(2) 0.0438(9) Uani 1 1 d . . .
H13A H -0.0911 1.2046 0.4322 0.066 Uiso 1 1 calc R . .
H13B H 0.0807 1.1957 0.4377 0.066 Uiso 1 1 calc R . .
H13C H -0.0182 1.1064 0.4489 0.066 Uiso 1 1 calc R . .
C16 C 0.0434(4) 1.3973(2) 0.1790(2) 0.0347(8) Uani 1 1 d . . .
H16A H 0.0585 1.4516 0.1468 0.042 Uiso 1 1 calc R . .
C19 C -0.0696(4) 1.3516(3) -0.0010(2) 0.0421(9) Uani 1 1 d . . .
H19A H -0.1298 1.3654 -0.0506 0.063 Uiso 1 1 calc R . .
H19B H -0.0317 1.2889 -0.0056 0.063 Uiso 1 1 calc R . .
H19C H 0.0108 1.3953 0.0019 0.063 Uiso 1 1 calc R . .
C4 C -0.4037(4) 1.1052(3) 0.0411(2) 0.0330(8) Uani 1 1 d . . .
H4A H -0.3459 1.0806 -0.0053 0.050 Uiso 1 1 calc R . .
H4B H -0.4077 1.1724 0.0369 0.050 Uiso 1 1 calc R . .
H4C H -0.5016 1.0800 0.0376 0.050 Uiso 1 1 calc R . .
C11 C -0.0031(4) 1.1480(2) 0.3238(2) 0.0333(8) Uani 1 1 d . . .
H11A H -0.0938 1.1155 0.3067 0.040 Uiso 1 1 calc R . .
C12 C 0.1245(5) 1.0856(3) 0.3022(3) 0.0519(11) Uani 1 1 d . . .
H12A H 0.1176 1.0282 0.3344 0.078 Uiso 1 1 calc R . .
H12B H 0.2148 1.1170 0.3168 0.078 Uiso 1 1 calc R . .
H12C H 0.1227 1.0718 0.2416 0.078 Uiso 1 1 calc R . .
C20 C -0.2285(5) 1.4556(3) 0.0831(3) 0.0410(9) Uani 1 1 d . . .
H20A H -0.2872 1.4605 0.1341 0.061 Uiso 1 1 calc R . .
H20B H -0.2897 1.4652 0.0331 0.061 Uiso 1 1 calc R . .
H20C H -0.1525 1.5024 0.0846 0.061 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.5266(6) . ?
Br1 Fe1 2.5354(6) 3_575 ?
Br2 Fe1 2.3791(6) . ?
Fe1 C1 2.080(3) . ?
Fe1 Br1 2.5354(6) 3_575 ?
N1 C1 1.308(4) . ?
N1 C9 1.461(4) . ?
N1 C6 1.536(4) . ?
C18 C17 1.514(5) . ?
C18 C19 1.531(5) . ?
C18 C20 1.530(5) . ?
C2 C3 1.525(4) . ?
C2 C1 1.526(4) . ?
C2 C4 1.538(5) . ?
C2 C5 1.537(4) . ?
C6 C7 1.519(5) . ?
C6 C8 1.522(5) . ?
C6 C5 1.530(4) . ?
C9 C10 1.406(5) . ?
C9 C17 1.405(5) . ?
C17 C16 1.399(5) . ?
C10 C14 1.388(5) . ?
C10 C11 1.526(5) . ?
C14 C15 1.383(6) . ?
C15 C16 1.370(6) . ?
C13 C11 1.532(5) . ?
C11 C12 1.531(5) . ?

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
Fe1 Br1 Fe1 85.386(19) . 3_575 ?
C1 Fe1 Br2 122.32(8) . . ?
C1 Fe1 Br1 112.31(8) . . ?
Br2 Fe1 Br1 105.97(2) . . ?
C1 Fe1 Br1 110.15(8) . 3_575 ?
Br2 Fe1 Br1 107.87(2) . 3_575 ?
Br1 Fe1 Br1 94.614(19) . 3_575 ?
C1 N1 C9 122.2(2) . . ?
C1 N1 C6 116.6(2) . . ?
C9 N1 C6 121.3(2) . . ?
C17 C18 C19 110.8(3) . . ?
C17 C18 C20 112.2(3) . . ?
C19 C18 C20 109.6(3) . . ?
C3 C2 C1 112.0(3) . . ?
C3 C2 C4 109.7(3) . . ?
C1 C2 C4 107.5(3) . . ?
C3 C2 C5 111.4(3) . . ?
C1 C2 C5 103.8(2) . . ?
C4 C2 C5 112.3(3) . . ?
C7 C6 C8 108.3(3) . . ?
C7 C6 N1 111.4(3) . . ?
C8 C6 N1 111.3(2) . . ?
C7 C6 C5 112.9(3) . . ?
C8 C6 C5 113.4(3) . . ?
N1 C6 C5 99.3(2) . . ?
N1 C1 C2 108.0(3) . . ?
N1 C1 Fe1 127.3(2) . . ?
C2 C1 Fe1 124.6(2) . . ?
C10 C9 C17 122.2(3) . . ?
C10 C9 N1 118.6(3) . . ?
C17 C9 N1 119.2(3) . . ?
C16 C17 C9 116.9(3) . . ?
C16 C17 C18 119.2(3) . . ?
C9 C17 C18 123.9(3) . . ?
C2 C5 C6 107.2(2) . . ?
C14 C10 C9 117.9(3) . . ?
C14 C10 C11 118.7(3) . . ?
C9 C10 C11 123.3(3) . . ?
C15 C14 C10 120.7(3) . . ?
C16 C15 C14 120.5(3) . . ?
C15 C16 C17 121.6(3) . . ?
C10 C11 C13 111.8(3) . . ?
C10 C11 C12 110.3(3) . . ?
C13 C11 C12 110.4(3) . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        24.99
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.406
_refine_diff_density_min         -0.836
_refine_diff_density_rms         0.084
####################################################################### 
# 
# 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_17jul19cq_0m
_database_code_depnum_ccdc_archive 'CCDC 1570141'
_audit_update_record             
;
2017-09-06 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;
_audit_creation_date             2017-09-01
_audit_creation_method           
;
Olex2 1.2-beta
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H68 Fe2 N8 S2'
_chemical_formula_sum            'C42 H68 Fe2 N8 S2'
_chemical_formula_weight         860.86
_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 0.0030 0.0020 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3460 0.8440 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1250 0.1230 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_cell_length_a                   9.1221(7)
_cell_length_b                   9.6527(8)
_cell_length_c                   14.2111(11)
_cell_angle_alpha                91.2950(10)
_cell_angle_beta                 104.5310(10)
_cell_angle_gamma                110.9850(10)
_cell_volume                     1122.17(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9922
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      27.280
_cell_measurement_theta_min      3.239
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.778
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5172
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1272 before and 0.0555 after correction.
The Ratio of minimum to maximum transmission is 0.6937.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.274
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19905
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.238
_diffrn_ambient_temperature      220.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       ?
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4104
_reflns_number_total             4588
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.741
_refine_diff_density_min         -1.134
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4588
_refine_ls_number_restraints     89
_refine_ls_R_factor_all          0.0712
_refine_ls_R_factor_gt           0.0650
_refine_ls_restrained_S_all      1.165
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0610P)²+2.8551P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1594
_refine_ls_wR_factor_ref         0.1641
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 N1-N2
 1.2 with sigma of 0.02
 S1A-Fe1 \\sim Fe1-S1
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(N1) \\sim Ueq, Uanis(N2) \\sim Ueq, Uanis(N3) \\sim Ueq, Uanis(N1A) \\sim
Ueq, Uanis(N2A) \\sim Ueq, Uanis(N3A) \\sim Ueq: with sigma of 0.001 and sigma
for terminal atoms of 0.002
Uanis(S1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Rigid body (RIGU) restrains
 Fe1, N1, N2, N3, N1A, N2A, N3A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C1, S1, S1A, Fe1
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(N1A)=Sof(N2A)=Sof(N3A)=1-FVAR(1)
 Sof(N1)=Sof(N2)=Sof(N3)=FVAR(1)
 Sof(H1BD)=Sof(H1BE)=Sof(H1BF)=Sof(S1A)=1-FVAR(2)
 Sof(S1)=Sof(H1AA)=Sof(H1AB)=Sof(H1AC)=FVAR(2)
6.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12)
6.b Secondary CH2 refined with riding coordinates:
 C16(H16A,H16B)
6.c Me refined with riding coordinates:
 C1(H1AA,H1AB,H1AC), C1(H1BD,H1BE,H1BF)
6.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7)
6.e Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C11(H11A,H11B,H11C), C13(H13A,H13B,H13C), C14(H14A,H14B,
 H14C), C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,
 H21B,H21C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.47694(6) 0.91216(6) 0.40087(4) 0.03939(19) Uani 1 1 d D U . . .
S1 S 0.6301(8) 0.9120(10) 0.5553(7) 0.109(2) Uani 0.60(2) 1 d D U P A 1
N1 N 0.5999(12) 1.0293(10) 0.3134(7) 0.0493(16) Uani 0.492(14) 1 d D U P A 1
N2 N 0.6584(10) 1.0740(9) 0.2764(6) 0.0391(15) Uani 0.492(14) 1 d D U P A 1
N3 N 0.7145(14) 1.1318(13) 0.2122(7) 0.074(2) Uani 0.492(14) 1 d . U P A 1
N4 N 0.2464(3) 0.6376(3) 0.25801(17) 0.0216(5) Uani 1 1 d . . . . .
C1 C 0.8373(8) 0.9423(9) 0.5729(5) 0.0910(18) Uani 1 1 d . U . . .
H1AA H 0.887019 0.939305 0.641285 0.136 Uiso 0.60(2) 1 calc R . P A 1
H1AB H 0.846476 0.864935 0.532642 0.136 Uiso 0.60(2) 1 calc R . P A 1
H1AC H 0.892814 1.039321 0.554411 0.136 Uiso 0.60(2) 1 calc R . P A 1
H1BD H 0.853676 0.850964 0.558761 0.136 Uiso 0.40(2) 1 calc R . P A 2
H1BE H 0.865450 1.008663 0.524457 0.136 Uiso 0.40(2) 1 calc R . P A 2
H1BF H 0.906349 0.991018 0.637570 0.136 Uiso 0.40(2) 1 calc R . P A 2
C2 C 0.2989(4) 0.7072(3) 0.3465(2) 0.0254(6) Uani 1 1 d . . . . .
C3 C 0.3159(4) 0.6959(3) 0.1790(2) 0.0254(6) Uani 1 1 d . . . . .
C4 C 0.2509(4) 0.7853(3) 0.1197(2) 0.0307(7) Uani 1 1 d . . . . .
C5 C 0.3117(5) 0.8291(4) 0.0403(2) 0.0429(9) Uani 1 1 d . . . . .
H5 H 0.269054 0.887927 -0.001492 0.051 Uiso 1 1 calc R . . . .
C6 C 0.4314(5) 0.7896(5) 0.0211(3) 0.0517(11) Uani 1 1 d . . . . .
H6 H 0.467965 0.818375 -0.034279 0.062 Uiso 1 1 calc R . . . .
C7 C 0.4986(5) 0.7071(5) 0.0833(3) 0.0476(9) Uani 1 1 d . . . . .
H7 H 0.583177 0.682506 0.070505 0.057 Uiso 1 1 calc R . . . .
C8 C 0.4443(4) 0.6595(4) 0.1644(2) 0.0342(7) Uani 1 1 d . . . . .
C9 C 0.5335(5) 0.5815(5) 0.2344(3) 0.0446(9) Uani 1 1 d . . . . .
H9 H 0.472924 0.546964 0.283667 0.054 Uiso 1 1 calc R . . . .
C10 C 0.7047(5) 0.6896(6) 0.2881(4) 0.0618(12) Uani 1 1 d . . . . .
H10A H 0.767263 0.723677 0.241340 0.093 Uiso 1 1 calc GR . . . .
H10B H 0.757932 0.639496 0.335353 0.093 Uiso 1 1 calc GR . . . .
H10C H 0.698098 0.774771 0.321826 0.093 Uiso 1 1 calc GR . . . .
C11 C 0.5422(6) 0.4444(6) 0.1830(4) 0.0686(14) Uani 1 1 d . . . . .
H11A H 0.433322 0.379189 0.145127 0.103 Uiso 1 1 calc GR . . . .
H11B H 0.587156 0.390677 0.231615 0.103 Uiso 1 1 calc GR . . . .
H11C H 0.611707 0.476561 0.139632 0.103 Uiso 1 1 calc GR . . . .
C12 C 0.1286(5) 0.8444(4) 0.1411(3) 0.0419(9) Uani 1 1 d . . . . .
H12 H 0.094325 0.798315 0.197472 0.050 Uiso 1 1 calc R . . . .
C13 C -0.0247(6) 0.8075(6) 0.0546(3) 0.0586(11) Uani 1 1 d . . . . .
H13A H 0.006192 0.851901 -0.001486 0.088 Uiso 1 1 calc GR . . . .
H13B H -0.098997 0.847251 0.072589 0.088 Uiso 1 1 calc GR . . . .
H13C H -0.078247 0.699833 0.038087 0.088 Uiso 1 1 calc GR . . . .
C14 C 0.2096(8) 1.0139(5) 0.1699(4) 0.0690(15) Uani 1 1 d . . . . .
H14A H 0.306232 1.037040 0.224823 0.104 Uiso 1 1 calc GR . . . .
H14B H 0.133439 1.050481 0.188492 0.104 Uiso 1 1 calc GR . . . .
H14C H 0.240650 1.061655 0.114780 0.104 Uiso 1 1 calc GR . . . .
C15 C 0.1053(4) 0.4868(3) 0.2396(2) 0.0274(6) Uani 1 1 d . . . . .
C16 C 0.0581(4) 0.4888(4) 0.3346(2) 0.0358(7) Uani 1 1 d . . . . .
H16A H 0.033967 0.390472 0.357943 0.043 Uiso 1 1 calc R . . . .
H16B H -0.039059 0.514264 0.324687 0.043 Uiso 1 1 calc R . . . .
C17 C 0.2035(4) 0.6069(4) 0.4091(2) 0.0361(8) Uani 1 1 d . . . . .
C18 C 0.1489(6) 0.6931(5) 0.4741(4) 0.0698(16) Uani 1 1 d . . . . .
H18A H 0.243941 0.766405 0.520538 0.105 Uiso 1 1 calc GR . . . .
H18B H 0.081860 0.624483 0.509294 0.105 Uiso 1 1 calc GR . . . .
H18C H 0.085787 0.743566 0.434120 0.105 Uiso 1 1 calc GR . . . .
C19 C 0.3152(7) 0.5356(6) 0.4709(4) 0.0746(16) Uani 1 1 d . . . . .
H19A H 0.355467 0.487239 0.428337 0.112 Uiso 1 1 calc GR . . . .
H19B H 0.253889 0.462095 0.506242 0.112 Uiso 1 1 calc GR . . . .
H19C H 0.406827 0.612570 0.517299 0.112 Uiso 1 1 calc GR . . . .
C20 C -0.0330(4) 0.4787(4) 0.1520(3) 0.0413(8) Uani 1 1 d . . . . .
H20A H -0.070199 0.558783 0.162186 0.062 Uiso 1 1 calc GR . . . .
H20B H -0.122630 0.383097 0.143849 0.062 Uiso 1 1 calc GR . . . .
H20C H 0.005051 0.489102 0.093643 0.062 Uiso 1 1 calc GR . . . .
C21 C 0.1588(5) 0.3591(4) 0.2223(3) 0.0452(9) Uani 1 1 d . . . . .
H21A H 0.196449 0.369028 0.163821 0.068 Uiso 1 1 calc GR . . . .
H21B H 0.067222 0.264787 0.213788 0.068 Uiso 1 1 calc GR . . . .
H21C H 0.246884 0.361778 0.278141 0.068 Uiso 1 1 calc GR . . . .
N1A N 0.6425(9) 0.9998(8) 0.3340(5) 0.0390(14) Uani 0.508(14) 1 d . U P A 2
N2A N 0.6898(9) 1.0491(8) 0.2708(5) 0.0356(14) Uani 0.508(14) 1 d . U P A 2
N3A N 0.7666(12) 1.0787(12) 0.2112(7) 0.069(2) Uani 0.508(14) 1 d . U P A 2
S1A S 0.6254(6) 0.8979(4) 0.5689(3) 0.0307(18) Uani 0.40(2) 1 d D U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Fe1 3.1096(9) 2_676 ?
Fe1 S1 2.288(10) . ?
Fe1 S1 2.381(7) 2_676 ?
Fe1 N1 1.983(9) . ?
Fe1 C2 2.037(3) . ?
Fe1 N1A 1.934(7) . ?
Fe1 S1A 2.466(4) . ?
Fe1 S1A 2.411(4) 2_676 ?
S1 C1 1.756(9) . ?
N1 N2 0.857(9) . ?
N2 N3 1.208(12) . ?
N4 C2 1.300(4) . ?
N4 C3 1.452(3) . ?
N4 C15 1.522(4) . ?
C1 H1AA 0.9700 . ?
C1 H1AB 0.9700 . ?
C1 H1AC 0.9700 . ?
C1 H1BD 0.9700 . ?
C1 H1BE 0.9700 . ?
C1 H1BF 0.9700 . ?
C1 S1A 1.809(8) . ?
C2 C17 1.519(4) . ?
C3 C4 1.399(4) . ?
C3 C8 1.397(5) . ?
C4 C5 1.388(5) . ?
C4 C12 1.511(5) . ?
C5 H5 0.9400 . ?
C5 C6 1.362(6) . ?
C6 H6 0.9400 . ?
C6 C7 1.378(6) . ?
C7 H7 0.9400 . ?
C7 C8 1.390(5) . ?
C8 C9 1.512(5) . ?
C9 H9 0.9900 . ?
C9 C10 1.519(6) . ?
C9 C11 1.534(6) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C10 H10C 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C12 H12 0.9900 . ?
C12 C13 1.534(6) . ?
C12 C14 1.531(6) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C13 H13C 0.9700 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C14 H14C 0.9700 . ?
C15 C16 1.519(4) . ?
C15 C20 1.512(5) . ?
C15 C21 1.514(4) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 C17 1.528(5) . ?
C17 C18 1.513(5) . ?
C17 C19 1.538(6) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 H18C 0.9700 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 H19C 0.9700 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 H20C 0.9700 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 H21C 0.9700 . ?
N1A N2A 1.134(10) . ?
N2A N3A 1.206(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S1 Fe1 Fe1 49.52(18) . 2_676 ?
S1 Fe1 Fe1 47.0(2) 2_676 2_676 ?
S1 Fe1 S1 96.5(3) . 2_676 ?
S1 Fe1 S1A 5.8(3) 2_676 2_676 ?
S1 Fe1 S1A 100.6(2) . 2_676 ?
N1 Fe1 Fe1 115.4(2) . 2_676 ?
N1 Fe1 S1 115.7(4) . . ?
N1 Fe1 S1 98.3(4) . 2_676 ?
N1 Fe1 C2 119.2(2) . . ?
N1 Fe1 S1A 92.9(3) . 2_676 ?
C2 Fe1 Fe1 124.04(8) . 2_676 ?
C2 Fe1 S1 111.5(3) . . ?
C2 Fe1 S1 112.3(2) . 2_676 ?
C2 Fe1 S1A 113.96(14) . 2_676 ?
C2 Fe1 S1A 108.00(13) . . ?
N1A Fe1 C2 119.7(2) . . ?
N1A Fe1 S1A 105.9(3) . . ?
N1A Fe1 S1A 106.6(3) . 2_676 ?
S1A Fe1 S1A 100.77(11) 2_676 . ?
Fe1 S1 Fe1 83.5(3) . 2_676 ?
C1 S1 Fe1 126.5(4) . 2_676 ?
C1 S1 Fe1 118.2(6) . . ?
N2 N1 Fe1 174.2(11) . . ?
N1 N2 N3 168.3(13) . . ?
C2 N4 C3 123.5(2) . . ?
C2 N4 C15 116.4(2) . . ?
C3 N4 C15 120.0(2) . . ?
S1 C1 H1AA 109.5 . . ?
S1 C1 H1AB 109.5 . . ?
S1 C1 H1AC 109.5 . . ?
H1AA C1 H1AB 109.5 . . ?
H1AA C1 H1AC 109.5 . . ?
H1AB C1 H1AC 109.5 . . ?
H1BD C1 H1BE 109.5 . . ?
H1BD C1 H1BF 109.5 . . ?
H1BE C1 H1BF 109.5 . . ?
S1A C1 H1BD 109.5 . . ?
S1A C1 H1BE 109.5 . . ?
S1A C1 H1BF 109.5 . . ?
N4 C2 Fe1 129.2(2) . . ?
N4 C2 C17 107.9(3) . . ?
C17 C2 Fe1 122.8(2) . . ?
C4 C3 N4 118.9(3) . . ?
C8 C3 N4 118.9(3) . . ?
C8 C3 C4 122.3(3) . . ?
C3 C4 C12 123.9(3) . . ?
C5 C4 C3 117.2(3) . . ?
C5 C4 C12 118.8(3) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 C4 122.0(4) . . ?
C6 C5 H5 119.0 . . ?
C5 C6 H6 120.1 . . ?
C5 C6 C7 119.7(3) . . ?
C7 C6 H6 120.1 . . ?
C6 C7 H7 119.2 . . ?
C6 C7 C8 121.5(4) . . ?
C8 C7 H7 119.2 . . ?
C3 C8 C9 124.1(3) . . ?
C7 C8 C3 117.2(3) . . ?
C7 C8 C9 118.7(3) . . ?
C8 C9 H9 107.9 . . ?
C8 C9 C10 110.5(4) . . ?
C8 C9 C11 112.5(4) . . ?
C10 C9 H9 107.9 . . ?
C10 C9 C11 109.9(4) . . ?
C11 C9 H9 107.9 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C4 C12 H12 108.1 . . ?
C4 C12 C13 113.0(3) . . ?
C4 C12 C14 109.7(4) . . ?
C13 C12 H12 108.1 . . ?
C14 C12 H12 108.1 . . ?
C14 C12 C13 109.6(3) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 N4 100.2(2) . . ?
C20 C15 N4 111.5(3) . . ?
C20 C15 C16 111.6(3) . . ?
C20 C15 C21 108.2(3) . . ?
C21 C15 N4 111.8(3) . . ?
C21 C15 C16 113.4(3) . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
C15 C16 C17 106.9(3) . . ?
H16A C16 H16B 108.6 . . ?
C17 C16 H16A 110.3 . . ?
C17 C16 H16B 110.3 . . ?
C2 C17 C16 104.1(3) . . ?
C2 C17 C19 107.4(3) . . ?
C16 C17 C19 110.9(3) . . ?
C18 C17 C2 111.8(3) . . ?
C18 C17 C16 111.7(3) . . ?
C18 C17 C19 110.7(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C15 C21 H21A 109.5 . . ?
C15 C21 H21B 109.5 . . ?
C15 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2A N1A Fe1 155.1(7) . . ?
N1A N2A N3A 161.8(10) . . ?
Fe1 S1A Fe1 79.23(11) 2_676 . ?
C1 S1A Fe1 108.0(3) . . ?
C1 S1A Fe1 122.2(3) . 2_676 ?

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 C2 C17 C16 165.5(2) . . . . ?
Fe1 C2 C17 C18 44.9(4) . . . . ?
Fe1 C2 C17 C19 -76.7(4) . . . . ?
Fe1 N1A N2A N3A -141(2) . . . . ?
N4 C2 C17 C16 -15.0(4) . . . . ?
N4 C2 C17 C18 -135.7(4) . . . . ?
N4 C2 C17 C19 102.7(4) . . . . ?
N4 C3 C4 C5 -175.1(3) . . . . ?
N4 C3 C4 C12 9.3(5) . . . . ?
N4 C3 C8 C7 174.9(3) . . . . ?
N4 C3 C8 C9 -9.3(5) . . . . ?
N4 C15 C16 C17 -18.6(3) . . . . ?
C2 N4 C3 C4 -90.4(4) . . . . ?
C2 N4 C3 C8 90.2(4) . . . . ?
C2 N4 C15 C16 10.1(3) . . . . ?
C2 N4 C15 C20 128.4(3) . . . . ?
C2 N4 C15 C21 -110.4(3) . . . . ?
C3 N4 C2 Fe1 3.1(4) . . . . ?
C3 N4 C2 C17 -176.4(3) . . . . ?
C3 N4 C15 C16 -170.4(3) . . . . ?
C3 N4 C15 C20 -52.2(4) . . . . ?
C3 N4 C15 C21 69.1(4) . . . . ?
C3 C4 C5 C6 -1.0(5) . . . . ?
C3 C4 C12 C13 -126.9(4) . . . . ?
C3 C4 C12 C14 110.5(4) . . . . ?
C3 C8 C9 C10 -108.2(4) . . . . ?
C3 C8 C9 C11 128.5(4) . . . . ?
C4 C3 C8 C7 -4.5(5) . . . . ?
C4 C3 C8 C9 171.3(3) . . . . ?
C4 C5 C6 C7 -1.9(6) . . . . ?
C5 C4 C12 C13 57.5(5) . . . . ?
C5 C4 C12 C14 -65.1(4) . . . . ?
C5 C6 C7 C8 1.7(6) . . . . ?
C6 C7 C8 C3 1.5(6) . . . . ?
C6 C7 C8 C9 -174.6(4) . . . . ?
C7 C8 C9 C10 67.6(5) . . . . ?
C7 C8 C9 C11 -55.7(5) . . . . ?
C8 C3 C4 C5 4.3(5) . . . . ?
C8 C3 C4 C12 -171.3(3) . . . . ?
C12 C4 C5 C6 174.8(3) . . . . ?
C15 N4 C2 Fe1 -177.5(2) . . . . ?
C15 N4 C2 C17 3.1(4) . . . . ?
C15 N4 C3 C4 90.2(3) . . . . ?
C15 N4 C3 C8 -89.2(3) . . . . ?
C15 C16 C17 C2 21.1(4) . . . . ?
C15 C16 C17 C18 141.9(3) . . . . ?
C15 C16 C17 C19 -94.1(4) . . . . ?
C20 C15 C16 C17 -136.7(3) . . . . ?
C21 C15 C16 C17 100.6(3) . . . . ?

_shelx_SHELXL_version_number     2016/6
_olex2_submission_special_instructions 'No special instructions were received'
