# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_aos0152b
_database_code_depnum_ccdc_archive 'CCDC 2048374'
loop_
_audit_author_name
_audit_author_address
'Florencia Di Salvo Benjamin Ridgway Andreas Schuren'
;Facultad de Ciencias Exactas y Naturales, University of Buenos Aires
Argentina
;
_audit_update_record             
;
2020-12-04 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_aos0152b            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02479 Ang.  
RESPONSE: The bond precision achieved during the experiment was enough to 
obtain a fully resolved structure correctly with high quality data and good 
statistic scores for all parameters. Therefore, no further bond precision is needed
and this value could be considered as acceptable.
;
_vrf_PLAT242_aos0152b            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: the identity of the counterion is confirmed by spectroscopic data so,
the assignement of atoms N1 and N2 is correct
;
# end Validation Reply Form
_audit_creation_date             2020-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br4 Fe4 S4, 2(C10 H16 N)'
_chemical_formula_sum            'C20 H32 Br4 Fe4 N2 S4'
_chemical_formula_weight         971.75
_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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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                   12.9908(13)
_cell_length_b                   14.8857(13)
_cell_length_c                   17.3507(18)
_cell_angle_alpha                90
_cell_angle_beta                 95.318(8)
_cell_angle_gamma                90
_cell_volume                     3340.78(57)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15796
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.19
_cell_measurement_theta_min      4.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.750
_exptl_absorpt_correction_T_max  0.3648
_exptl_absorpt_correction_T_min  0.1608
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Numeric absorption correction was performed 
using X-RED und X-SHAPE packages.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.932
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needles
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            20221
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.934
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         27.322
_diffrn_reflns_theta_min         2.086
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_reflns_Friedel_coverage         0.893
_reflns_Friedel_fraction_full    0.919
_reflns_Friedel_fraction_max     0.883
_reflns_number_gt                5620
_reflns_number_total             7052
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.592
_refine_diff_density_min         -0.611
_refine_diff_density_rms         0.094
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.005(18)
_refine_ls_extinction_coef       0.0013(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     308
_refine_ls_number_reflns         7052
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0682
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0771P)²+12.5315P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1306
_refine_ls_wR_factor_ref         0.1494
_refine_special_details          Twin
_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
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C17(H17A,H17B)
2.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
2.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Br1 Br 0.94556(12) 0.07558(11) 0.42222(10) 0.0756(4) Uani 1 1 d . . . . .
Br2 Br 0.60389(15) 0.30175(17) 0.58158(10) 0.0950(6) Uani 1 1 d . . . . .
Br3 Br 0.47558(12) 0.12557(10) 0.23368(11) 0.0825(5) Uani 1 1 d . . . . .
Br4 Br 0.74989(15) 0.46749(10) 0.25834(11) 0.0834(5) Uani 1 1 d . . . . .
Fe1 Fe 0.80624(13) 0.17389(11) 0.38998(11) 0.0529(4) Uani 1 1 d . . . . .
Fe2 Fe 0.65615(13) 0.26781(12) 0.45993(10) 0.0538(4) Uani 1 1 d . . . . .
Fe3 Fe 0.60713(13) 0.18697(11) 0.31816(11) 0.0517(4) Uani 1 1 d . . . . .
Fe4 Fe 0.72973(14) 0.33516(11) 0.32816(10) 0.0520(4) Uani 1 1 d . . . . .
S1 S 0.5607(2) 0.32698(19) 0.35757(19) 0.0539(7) Uani 1 1 d . . . . .
S2 S 0.8216(2) 0.3143(2) 0.4440(2) 0.0584(7) Uani 1 1 d . . . . .
S3 S 0.7604(3) 0.2047(2) 0.26336(19) 0.0559(7) Uani 1 1 d . . . . .
S4 S 0.6559(3) 0.1169(2) 0.4314(2) 0.0612(8) Uani 1 1 d . . . . .
N1 N 0.8336(9) 0.5887(7) 0.5291(7) 0.061(3) Uani 1 1 d . . . . .
C1 C 0.6623(11) 0.7494(10) 0.5646(9) 0.067(3) Uani 1 1 d . . . . .
H1 H 0.641819 0.708563 0.600701 0.080 Uiso 1 1 calc R . . . .
C2 C 0.5915(13) 0.8122(11) 0.5333(12) 0.079(4) Uani 1 1 d . . . . .
H2 H 0.523540 0.812161 0.546052 0.095 Uiso 1 1 calc R . . . .
C3 C 0.6251(14) 0.8744(11) 0.4828(10) 0.079(4) Uani 1 1 d . . . . .
H3 H 0.578804 0.917005 0.461033 0.095 Uiso 1 1 calc R . . . .
C4 C 0.7251(15) 0.8752(10) 0.4637(8) 0.075(4) Uani 1 1 d . . . . .
H4 H 0.746321 0.918342 0.429827 0.090 Uiso 1 1 calc R . . . .
C5 C 0.7951(13) 0.8109(9) 0.4953(9) 0.065(3) Uani 1 1 d . . . . .
H5 H 0.863542 0.812184 0.483789 0.078 Uiso 1 1 calc R . . . .
C6 C 0.7621(10) 0.7456(8) 0.5438(7) 0.052(3) Uani 1 1 d . . . . .
C7 C 0.8347(11) 0.6746(9) 0.5771(8) 0.060(3) Uani 1 1 d . . . . .
H7A H 0.816801 0.659656 0.628634 0.072 Uiso 1 1 calc R . . . .
H7B H 0.904313 0.698738 0.582126 0.072 Uiso 1 1 calc R . . . .
C8 C 0.8633(14) 0.6076(12) 0.4510(9) 0.080(4) Uani 1 1 d . . . . .
H8A H 0.930328 0.635286 0.454811 0.120 Uiso 1 1 calc R . . . .
H8B H 0.865442 0.552432 0.422549 0.120 Uiso 1 1 calc R . . . .
H8C H 0.813604 0.647386 0.424726 0.120 Uiso 1 1 calc R . . . .
C9 C 0.9122(17) 0.5262(13) 0.5681(13) 0.103(7) Uani 1 1 d . . . . .
H9A H 0.894270 0.512870 0.619285 0.154 Uiso 1 1 calc R . . . .
H9B H 0.913587 0.471542 0.538780 0.154 Uiso 1 1 calc R . . . .
H9C H 0.979104 0.553993 0.571146 0.154 Uiso 1 1 calc R . . . .
C10 C 0.7306(14) 0.5461(11) 0.5242(12) 0.086(5) Uani 1 1 d . . . . .
H10A H 0.711844 0.534009 0.575396 0.129 Uiso 1 1 calc R . . . .
H10B H 0.680526 0.585710 0.498051 0.129 Uiso 1 1 calc R . . . .
H10C H 0.732365 0.490755 0.495875 0.129 Uiso 1 1 calc R . . . .
N2 N 0.3553(9) 0.5605(8) 0.6700(7) 0.064(3) Uani 1 1 d . . . . .
C11 C 0.1356(13) 0.5881(12) 0.7597(9) 0.078(4) Uani 1 1 d . . . . .
H11 H 0.127167 0.526799 0.750888 0.094 Uiso 1 1 calc R . . . .
C12 C 0.0498(15) 0.6406(18) 0.7709(12) 0.101(6) Uani 1 1 d . . . . .
H12 H -0.015776 0.615106 0.768008 0.121 Uiso 1 1 calc R . . . .
C13 C 0.0628(16) 0.7298(19) 0.7863(11) 0.102(6) Uani 1 1 d . . . . .
H13 H 0.005856 0.764884 0.795020 0.122 Uiso 1 1 calc R . . . .
C14 C 0.1603(17) 0.7691(13) 0.7890(10) 0.087(5) Uani 1 1 d . . . . .
H14 H 0.168240 0.830326 0.798549 0.104 Uiso 1 1 calc R . . . .
C15 C 0.2450(12) 0.7167(10) 0.7775(8) 0.067(3) Uani 1 1 d . . . . .
H15 H 0.310406 0.742544 0.780540 0.081 Uiso 1 1 calc R . . . .
C16 C 0.2334(10) 0.6255(9) 0.7615(7) 0.057(3) Uani 1 1 d . . . . .
C17 C 0.3230(12) 0.5672(11) 0.7521(8) 0.067(3) Uani 1 1 d . . . . .
H17A H 0.307295 0.507314 0.769633 0.081 Uiso 1 1 calc R . . . .
H17B H 0.381394 0.589363 0.785696 0.081 Uiso 1 1 calc R . . . .
C18 C 0.3852(17) 0.6488(13) 0.6414(11) 0.090(5) Uani 1 1 d . . . . .
H18A H 0.439850 0.673405 0.676109 0.136 Uiso 1 1 calc R . . . .
H18B H 0.408520 0.642297 0.590835 0.136 Uiso 1 1 calc R . . . .
H18C H 0.326609 0.688383 0.638733 0.136 Uiso 1 1 calc R . . . .
C19 C 0.4469(17) 0.4971(17) 0.6725(15) 0.112(7) Uani 1 1 d . . . . .
H19A H 0.427243 0.439421 0.691114 0.167 Uiso 1 1 calc R . . . .
H19B H 0.468759 0.490682 0.621392 0.167 Uiso 1 1 calc R . . . .
H19C H 0.502747 0.520947 0.706497 0.167 Uiso 1 1 calc R . . . .
C20 C 0.2708(15) 0.5211(13) 0.6171(10) 0.090(5) Uani 1 1 d . . . . .
H20A H 0.252068 0.463521 0.636410 0.135 Uiso 1 1 calc R . . . .
H20B H 0.211789 0.560267 0.614321 0.135 Uiso 1 1 calc R . . . .
H20C H 0.293700 0.514181 0.566423 0.135 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 2.354(2) . ?
Br2 Fe2 2.332(2) . ?
Br3 Fe3 2.332(2) . ?
Br4 Fe4 2.340(2) . ?
Fe1 Fe2 2.769(2) . ?
Fe1 Fe3 2.772(2) . ?
Fe1 Fe4 2.776(2) . ?
Fe1 S2 2.292(4) . ?
Fe1 S3 2.269(4) . ?
Fe1 S4 2.305(4) . ?
Fe2 Fe3 2.759(3) . ?
Fe2 Fe4 2.748(2) . ?
Fe2 S1 2.249(4) . ?
Fe2 S2 2.299(4) . ?
Fe2 S4 2.300(4) . ?
Fe3 Fe4 2.717(2) . ?
Fe3 S1 2.292(3) . ?
Fe3 S3 2.300(4) . ?
Fe3 S4 2.263(4) . ?
Fe4 S1 2.303(4) . ?
Fe4 S2 2.262(4) . ?
Fe4 S3 2.297(3) . ?
N1 C7 1.525(17) . ?
N1 C8 1.469(19) . ?
N1 C9 1.496(19) . ?
N1 C10 1.48(2) . ?
C1 H1 0.9300 . ?
C1 C2 1.39(2) . ?
C1 C6 1.379(19) . ?
C2 H2 0.9300 . ?
C2 C3 1.37(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.37(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.40(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.380(18) . ?
C6 C7 1.497(18) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N2 C17 1.527(19) . ?
N2 C18 1.47(2) . ?
N2 C19 1.52(2) . ?
N2 C20 1.48(2) . ?
C11 H11 0.9300 . ?
C11 C12 1.39(3) . ?
C11 C16 1.39(2) . ?
C12 H12 0.9300 . ?
C12 C13 1.36(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.39(3) . ?
C14 H14 0.9300 . ?
C14 C15 1.38(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.39(2) . ?
C16 C17 1.47(2) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
Br1 Fe1 Fe2 140.06(10) . . ?
Br1 Fe1 Fe3 144.61(9) . . ?
Br1 Fe1 Fe4 150.38(10) . . ?
Fe2 Fe1 Fe3 59.73(6) . . ?
Fe2 Fe1 Fe4 59.42(6) . . ?
Fe3 Fe1 Fe4 58.65(6) . . ?
S2 Fe1 Br1 115.70(12) . . ?
S2 Fe1 Fe2 53.03(10) . . ?
S2 Fe1 Fe3 99.34(11) . . ?
S2 Fe1 Fe4 51.97(10) . . ?
S2 Fe1 S4 104.62(14) . . ?
S3 Fe1 Br1 118.87(12) . . ?
S3 Fe1 Fe2 100.95(11) . . ?
S3 Fe1 Fe3 53.16(10) . . ?
S3 Fe1 Fe4 53.02(9) . . ?
S3 Fe1 S2 102.51(14) . . ?
S3 Fe1 S4 102.86(14) . . ?
S4 Fe1 Br1 110.62(12) . . ?
S4 Fe1 Fe2 52.95(10) . . ?
S4 Fe1 Fe3 51.94(10) . . ?
S4 Fe1 Fe4 98.94(10) . . ?
Br2 Fe2 Fe1 141.45(10) . . ?
Br2 Fe2 Fe3 147.03(10) . . ?
Br2 Fe2 Fe4 145.79(11) . . ?
Fe3 Fe2 Fe1 60.18(6) . . ?
Fe4 Fe2 Fe1 60.41(6) . . ?
Fe4 Fe2 Fe3 59.12(6) . . ?
S1 Fe2 Br2 116.39(12) . . ?
S1 Fe2 Fe1 102.16(11) . . ?
S1 Fe2 Fe3 53.28(9) . . ?
S1 Fe2 Fe4 53.77(10) . . ?
S1 Fe2 S2 103.91(14) . . ?
S1 Fe2 S4 102.87(14) . . ?
S2 Fe2 Br2 113.43(13) . . ?
S2 Fe2 Fe1 52.77(9) . . ?
S2 Fe2 Fe3 99.51(11) . . ?
S2 Fe2 Fe4 52.34(10) . . ?
S2 Fe2 S4 104.53(14) . . ?
S4 Fe2 Br2 114.30(13) . . ?
S4 Fe2 Fe1 53.12(10) . . ?
S4 Fe2 Fe3 52.17(10) . . ?
S4 Fe2 Fe4 99.86(11) . . ?
Br3 Fe3 Fe1 148.63(9) . . ?
Br3 Fe3 Fe2 145.71(10) . . ?
Br3 Fe3 Fe4 138.53(10) . . ?
Fe2 Fe3 Fe1 60.08(6) . . ?
Fe4 Fe3 Fe1 60.74(6) . . ?
Fe4 Fe3 Fe2 60.23(6) . . ?
S1 Fe3 Br3 110.25(11) . . ?
S1 Fe3 Fe1 100.97(11) . . ?
S1 Fe3 Fe2 51.89(10) . . ?
S1 Fe3 Fe4 53.95(9) . . ?
S1 Fe3 S3 106.30(13) . . ?
S3 Fe3 Br3 113.41(12) . . ?
S3 Fe3 Fe1 52.15(10) . . ?
S3 Fe3 Fe2 100.44(11) . . ?
S3 Fe3 Fe4 53.72(9) . . ?
S4 Fe3 Br3 119.66(12) . . ?
S4 Fe3 Fe1 53.34(10) . . ?
S4 Fe3 Fe2 53.41(11) . . ?
S4 Fe3 Fe4 101.75(11) . . ?
S4 Fe3 S1 102.72(14) . . ?
S4 Fe3 S3 103.23(14) . . ?
Br4 Fe4 Fe1 151.03(10) . . ?
Br4 Fe4 Fe2 143.34(9) . . ?
Br4 Fe4 Fe3 138.03(10) . . ?
Fe2 Fe4 Fe1 60.17(6) . . ?
Fe3 Fe4 Fe1 60.61(6) . . ?
Fe3 Fe4 Fe2 60.65(7) . . ?
S1 Fe4 Br4 108.30(11) . . ?
S1 Fe4 Fe1 100.56(10) . . ?
S1 Fe4 Fe2 51.98(9) . . ?
S1 Fe4 Fe3 53.56(9) . . ?
S2 Fe4 Br4 120.03(12) . . ?
S2 Fe4 Fe1 52.93(10) . . ?
S2 Fe4 Fe2 53.58(10) . . ?
S2 Fe4 Fe3 101.73(11) . . ?
S2 Fe4 S1 103.39(14) . . ?
S2 Fe4 S3 102.56(13) . . ?
S3 Fe4 Br4 115.17(12) . . ?
S3 Fe4 Fe1 52.11(10) . . ?
S3 Fe4 Fe2 100.86(11) . . ?
S3 Fe4 Fe3 53.82(10) . . ?
S3 Fe4 S1 106.02(13) . . ?
Fe2 S1 Fe3 74.83(11) . . ?
Fe2 S1 Fe4 74.24(11) . . ?
Fe3 S1 Fe4 72.50(11) . . ?
Fe1 S2 Fe2 74.19(12) . . ?
Fe4 S2 Fe1 75.11(12) . . ?
Fe4 S2 Fe2 74.08(12) . . ?
Fe1 S3 Fe3 74.69(12) . . ?
Fe1 S3 Fe4 74.87(11) . . ?
Fe4 S3 Fe3 72.46(11) . . ?
Fe2 S4 Fe1 73.93(11) . . ?
Fe3 S4 Fe1 74.72(12) . . ?
Fe3 S4 Fe2 74.42(11) . . ?
C8 N1 C7 110.7(12) . . ?
C8 N1 C9 108.0(13) . . ?
C8 N1 C10 110.1(13) . . ?
C9 N1 C7 107.6(12) . . ?
C10 N1 C7 110.7(11) . . ?
C10 N1 C9 109.6(15) . . ?
C2 C1 H1 118.9 . . ?
C6 C1 H1 118.9 . . ?
C6 C1 C2 122.1(14) . . ?
C1 C2 H2 121.1 . . ?
C3 C2 C1 117.8(15) . . ?
C3 C2 H2 121.1 . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.6(14) . . ?
C4 C3 H3 119.2 . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(14) . . ?
C5 C4 H4 120.1 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(15) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 118.9(13) . . ?
C1 C6 C7 120.2(12) . . ?
C5 C6 C7 120.9(13) . . ?
N1 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C6 C7 N1 114.0(11) . . ?
C6 C7 H7A 108.7 . . ?
C6 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 N2 C17 111.1(12) . . ?
C18 N2 C19 109.6(16) . . ?
C18 N2 C20 110.4(14) . . ?
C19 N2 C17 107.3(13) . . ?
C20 N2 C17 110.5(13) . . ?
C20 N2 C19 107.8(15) . . ?
C12 C11 H11 119.4 . . ?
C16 C11 H11 119.4 . . ?
C16 C11 C12 121.1(17) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.3(18) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 119.6 . . ?
C12 C13 C14 120.9(19) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.5(19) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(15) . . ?
C16 C15 H15 119.7 . . ?
C11 C16 C15 118.6(15) . . ?
C11 C16 C17 119.6(13) . . ?
C15 C16 C17 121.7(12) . . ?
N2 C17 H17A 108.4 . . ?
N2 C17 H17B 108.4 . . ?
C16 C17 N2 115.5(11) . . ?
C16 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_exptl_crystal_recrystallization_method 
'slow diffusion of diethyl ether into MeCN solutions'
_chemical_compound_source        
'slow diffusion of diethyl ether into MeCN solutions'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_exp_3512
_database_code_depnum_ccdc_archive 'CCDC 2048375'
loop_
_audit_author_name
_audit_author_address
'Florencia Di Salvo'
;Faculty of Exacts and Natural Sciences, University of Buenos Aires
Argentina
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_exp_3512            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note  
RESPONSE: It is possible that the equipment blocked the 11 low angle 
reflections noted by checkCIF.
;
_vrf_PLAT042_exp_3512            
;
PROBLEM: Calc. and Reported MoietyFormula Strings  Differ     Please Check  
RESPONSE: That problem is related to the model used to treat the dissorder. 
We believe that the crystals are made of a statistical mixture of 
substituted halides. Model that resulted to
be the most addequeate to treat the dissorder
;
_vrf_PLAT213_exp_3512            
;
PROBLEM: Atom Cl3             has ADP max/min Ratio .....        3.4 prolat
RESPONSE: Such problem is related to the model based on statistical mixture
of substituted halides to treat the dissorder. 
;
_vrf_PLAT342_exp_3512            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00971 Ang.  
RESPONSE: The bond precision achieved during the experiment was enough to 
obtain a fully resolved structure correctly with high quality data and good 
statistic scores for all parameters. Therefore, no further bond precision is 
needed and this value could be considered as acceptable.
;
# end Validation Reply Form
_audit_creation_date             2020-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl1.763 Fe4 I2.237 S4, 2(C10 H16 N)'
_chemical_formula_sum            'C20 H32 Cl1.76 Fe4 I2.24 N2 S4'
_chemical_formula_weight         998.53
_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'
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'
I I -0.4742 1.8119 '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'

_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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                   13.0899(4)
_cell_length_b                   14.6471(4)
_cell_length_c                   17.4361(5)
_cell_angle_alpha                90
_cell_angle_beta                 96.225(3)
_cell_angle_gamma                90
_cell_volume                     3323.30(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24431
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.1220
_cell_measurement_theta_min      4.2380
_shelx_estimated_absorpt_T_max   0.850
_shelx_estimated_absorpt_T_min   0.591
_exptl_absorpt_coefficient_mu    4.197
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60207
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'dark black'
_exptl_crystal_density_diffrn    1.996
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1930
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0491
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.900
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            23842
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.854
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.483
_diffrn_reflns_theta_min         3.953
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.1158
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.900
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.896
_reflns_Friedel_fraction_full    0.995
_reflns_Friedel_fraction_max     0.808
_reflns_number_gt                7018
_reflns_number_total             7917
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.086
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.020(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         7917
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0390
_refine_ls_R_factor_gt           0.0302
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0150P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0488
_refine_ls_wR_factor_ref         0.0528
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.020(18)
 -0.020(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Shared sites
{I1, Cl1}
4. Uiso/Uaniso restraints and constraints
Uanis(I1) = Uanis(Cl1)
5. Others
 1*[Sof(Cl3)]+1*[Sof(I1)]+1*[Sof(I4)]+1*[Sof(Cl4)]=2 with esd of 0
 1*[Sof(Cl2)]+1*[Sof(I3)]+1*[Sof(I2)]+1*[Sof(Cl1)]=2 with esd of 0
6.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C17(H17A,H17B)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
6.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I1 I 0.99392(4) 0.43637(3) 0.71925(3) 0.03600(15) Uani 0.866(2) 1 d . . P . .
I2 I 0.508(2) 0.3799(17) 0.5286(15) 0.057(5) Uani 0.134(2) 1 d . . P . .
I3 I 0.64734(12) 0.19106(10) 0.87748(7) 0.0383(3) Uani 0.747(2) 1 d . . P . .
I4 I 0.7904(2) 0.0189(2) 0.54838(18) 0.0451(5) Uani 0.490(3) 1 d . . P . .
Fe1 Fe 0.84439(6) 0.32840(6) 0.68010(5) 0.02616(19) Uani 1 1 d . . . . .
Fe2 Fe 0.64808(6) 0.31508(5) 0.60609(5) 0.0284(2) Uani 1 1 d . . . . .
Fe3 Fe 0.69697(7) 0.23188(6) 0.74655(5) 0.0281(2) Uani 1 1 d . . . . .
Fe4 Fe 0.77261(7) 0.16501(6) 0.61782(5) 0.0292(2) Uani 1 1 d . . . . .
Cl1 Cl 0.99392(4) 0.43637(3) 0.71925(3) 0.03600(15) Uani 0.269(4) 1 d . . P . .
Cl2 Cl 0.5241(11) 0.3712(10) 0.5196(8) 0.048(2) Uani 0.850(4) 1 d . . P . .
Cl3 Cl 0.638(2) 0.2102(17) 0.8611(12) 0.062(7) Uani 0.218(4) 1 d . . P . .
Cl4 Cl 0.8014(13) 0.0434(8) 0.5457(9) 0.068(4) Uani 0.425(4) 1 d . . P . .
S1 S 0.80221(11) 0.29875(10) 0.55387(8) 0.0305(3) Uani 1 1 d . . . . .
S2 S 0.69432(11) 0.38558(10) 0.71935(9) 0.0318(3) Uani 1 1 d . . . . .
S3 S 0.86276(11) 0.18557(10) 0.73399(9) 0.0309(3) Uani 1 1 d . . . . .
S4 S 0.60376(11) 0.17134(10) 0.64410(9) 0.0310(3) Uani 1 1 d . . . . .
N1 N 0.3810(4) 0.5897(3) 0.3247(3) 0.0349(12) Uani 1 1 d . . . . .
C1 C 0.3021(4) 0.7464(4) 0.3389(3) 0.0261(12) Uani 1 1 d . . . . .
C2 C 0.2022(5) 0.7461(4) 0.3591(3) 0.0348(14) Uani 1 1 d . . . . .
H2 H 0.182974 0.702699 0.395412 0.038(18) Uiso 1 1 calc R . . . .
C3 C 0.1303(5) 0.8087(4) 0.3267(4) 0.0391(15) Uani 1 1 d . . . . .
H3 H 0.061827 0.807771 0.340120 0.047 Uiso 1 1 calc R U . . .
C4 C 0.1592(5) 0.8720(4) 0.2752(3) 0.0388(16) Uani 1 1 d . . . . .
H4 H 0.110143 0.914430 0.252290 0.036(16) Uiso 1 1 calc R . . . .
C5 C 0.2593(5) 0.8748(4) 0.2562(3) 0.0389(16) Uani 1 1 d . . . . .
H5 H 0.278911 0.919440 0.221088 0.05(2) Uiso 1 1 calc R . . . .
C6 C 0.3302(5) 0.8123(4) 0.2884(3) 0.0317(14) Uani 1 1 d . . . . .
H6 H 0.399019 0.814605 0.275878 0.038 Uiso 1 1 calc R U . . .
C7 C 0.3785(5) 0.6764(4) 0.3724(4) 0.0316(14) Uani 1 1 d . . . . .
H7A H 0.362006 0.660033 0.424704 0.030(16) Uiso 1 1 calc R . . . .
H7B H 0.447846 0.704209 0.377671 0.026(15) Uiso 1 1 calc R . . . .
C8 C 0.4096(6) 0.6089(6) 0.2462(4) 0.0534(19) Uani 1 1 d . . . . .
H8A H 0.410397 0.551657 0.217081 0.06(2) Uiso 1 1 calc R . . . .
H8B H 0.478027 0.636799 0.250173 0.07(3) Uiso 1 1 calc R . . . .
H8C H 0.359373 0.650768 0.219422 0.08(3) Uiso 1 1 calc R . . . .
C9 C 0.4614(6) 0.5289(5) 0.3654(5) 0.055(2) Uani 1 1 d . . . . .
H9A H 0.465939 0.472386 0.335907 0.07(2) Uiso 1 1 calc R . . . .
H9B H 0.443020 0.514463 0.417000 0.05(2) Uiso 1 1 calc R . . . .
H9C H 0.527987 0.560234 0.369836 0.07(2) Uiso 1 1 calc R . . . .
C10 C 0.2800(5) 0.5416(5) 0.3190(5) 0.057(2) Uani 1 1 d . . . . .
H10A H 0.262059 0.528129 0.370952 0.086 Uiso 1 1 calc R U . . .
H10B H 0.284799 0.484371 0.290433 0.086 Uiso 1 1 calc R U . . .
H10C H 0.226958 0.580509 0.291926 0.086 Uiso 1 1 calc R U . . .
N2 N 0.8920(4) 0.5651(3) 0.4623(3) 0.0334(12) Uani 1 1 d . . . . .
C11 C 0.7710(5) 0.6285(5) 0.5543(3) 0.0350(15) Uani 1 1 d . . . . .
C12 C 0.7818(5) 0.7209(5) 0.5721(3) 0.0413(16) Uani 1 1 d . . . . .
H12 H 0.847606 0.748757 0.574398 0.034(17) Uiso 1 1 calc R . . . .
C13 C 0.6977(6) 0.7723(6) 0.5863(4) 0.057(2) Uani 1 1 d . . . . .
H13 H 0.705745 0.835141 0.599089 0.07(3) Uiso 1 1 calc R . . . .
C14 C 0.6024(6) 0.7326(7) 0.5820(4) 0.068(3) Uani 1 1 d . . . . .
H14 H 0.544645 0.768486 0.591432 0.06(2) Uiso 1 1 calc R . . . .
C15 C 0.5893(6) 0.6427(8) 0.5643(4) 0.065(3) Uani 1 1 d . . . . .
H15 H 0.522732 0.616210 0.561292 0.07(2) Uiso 1 1 calc R . . . .
C16 C 0.6731(5) 0.5899(6) 0.5508(4) 0.0476(18) Uani 1 1 d . . . . .
H16 H 0.663931 0.526872 0.539061 0.08(3) Uiso 1 1 calc R . . . .
C17 C 0.8613(5) 0.5699(4) 0.5442(3) 0.0362(15) Uani 1 1 d . . . . .
H17A H 0.846477 0.507196 0.561052 0.05(2) Uiso 1 1 calc R . . . .
H17B H 0.920820 0.592782 0.578720 0.042(17) Uiso 1 1 calc R . . . .
C18 C 0.8068(5) 0.5272(5) 0.4072(4) 0.0463(18) Uani 1 1 d . . . . .
H18A H 0.786018 0.467545 0.425650 0.039(18) Uiso 1 1 calc R . . . .
H18B H 0.830571 0.520303 0.356103 0.07(2) Uiso 1 1 calc R . . . .
H18C H 0.747971 0.568992 0.403702 0.07(2) Uiso 1 1 calc R . . . .
C19 C 0.9817(6) 0.5017(6) 0.4636(5) 0.060(2) Uani 1 1 d . . . . .
H19A H 0.963157 0.442170 0.483587 0.10(4) Uiso 1 1 calc R . . . .
H19B H 1.039955 0.527089 0.496937 0.08(3) Uiso 1 1 calc R . . . .
H19C H 1.000890 0.494468 0.411154 0.06(2) Uiso 1 1 calc R . . . .
C20 C 0.9220(5) 0.6564(5) 0.4343(4) 0.0439(17) Uani 1 1 d . . . . .
H20A H 0.862850 0.697768 0.431924 0.066 Uiso 1 1 calc R U . . .
H20B H 0.944424 0.650198 0.382700 0.066 Uiso 1 1 calc R U . . .
H20C H 0.978304 0.681266 0.469741 0.066 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Fe1 2.5511(9) . ?
I2 Fe2 2.36(2) . ?
I3 Fe3 2.5126(18) . ?
I4 Fe4 2.483(3) . ?
Fe1 Fe2 2.7546(10) . ?
Fe1 Fe3 2.7476(11) . ?
Fe1 Fe4 2.7511(11) . ?
Fe1 S1 2.2527(16) . ?
Fe1 S2 2.3066(17) . ?
Fe1 S3 2.2953(16) . ?
Fe2 Fe3 2.7483(11) . ?
Fe2 Fe4 2.7311(12) . ?
Fe2 Cl2 2.248(11) . ?
Fe2 S1 2.3141(17) . ?
Fe2 S2 2.2524(16) . ?
Fe2 S4 2.3004(17) . ?
Fe3 Fe4 2.7313(12) . ?
Fe3 Cl3 2.24(2) . ?
Fe3 S2 2.3002(17) . ?
Fe3 S3 2.3066(17) . ?
Fe3 S4 2.2345(15) . ?
Fe4 Cl4 2.237(15) . ?
Fe4 S1 2.3075(17) . ?
Fe4 S3 2.2512(16) . ?
Fe4 S4 2.3072(17) . ?
N1 C7 1.520(7) . ?
N1 C8 1.485(8) . ?
N1 C9 1.497(8) . ?
N1 C10 1.491(8) . ?
C1 C2 1.391(8) . ?
C1 C6 1.383(8) . ?
C1 C7 1.504(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(8) . ?
C3 H3 0.9500 . ?
C3 C4 1.373(9) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(8) . ?
C5 H5 0.9500 . ?
C5 C6 1.379(8) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N2 C17 1.526(8) . ?
N2 C18 1.498(7) . ?
N2 C19 1.496(9) . ?
N2 C20 1.491(8) . ?
C11 C12 1.393(9) . ?
C11 C16 1.396(8) . ?
C11 C17 1.487(9) . ?
C12 H12 0.9500 . ?
C12 C13 1.378(10) . ?
C13 H13 0.9500 . ?
C13 C14 1.371(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.359(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(11) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
I1 Fe1 Fe2 144.98(4) . . ?
I1 Fe1 Fe3 139.43(4) . . ?
I1 Fe1 Fe4 149.79(4) . . ?
Fe3 Fe1 Fe2 59.93(3) . . ?
Fe3 Fe1 Fe4 59.57(3) . . ?
Fe4 Fe1 Fe2 59.48(3) . . ?
S1 Fe1 I1 118.72(5) . . ?
S1 Fe1 Fe2 53.93(4) . . ?
S1 Fe1 Fe3 101.76(5) . . ?
S1 Fe1 Fe4 53.81(4) . . ?
S1 Fe1 S2 103.50(6) . . ?
S1 Fe1 S3 103.18(6) . . ?
S2 Fe1 I1 110.42(5) . . ?
S2 Fe1 Fe2 51.94(4) . . ?
S2 Fe1 Fe3 53.28(4) . . ?
S2 Fe1 Fe4 99.65(5) . . ?
S3 Fe1 I1 114.34(5) . . ?
S3 Fe1 Fe2 100.27(5) . . ?
S3 Fe1 Fe3 53.53(4) . . ?
S3 Fe1 Fe4 52.04(4) . . ?
S3 Fe1 S2 105.33(6) . . ?
I2 Fe2 Fe1 150.3(6) . . ?
I2 Fe2 Fe3 141.4(7) . . ?
I2 Fe2 Fe4 142.0(7) . . ?
Fe3 Fe2 Fe1 59.91(3) . . ?
Fe4 Fe2 Fe1 60.20(3) . . ?
Fe4 Fe2 Fe3 59.80(3) . . ?
Cl2 Fe2 I2 7.1(12) . . ?
Cl2 Fe2 Fe1 149.0(4) . . ?
Cl2 Fe2 Fe3 147.3(4) . . ?
Cl2 Fe2 Fe4 136.6(4) . . ?
Cl2 Fe2 S1 111.8(4) . . ?
Cl2 Fe2 S2 121.8(4) . . ?
Cl2 Fe2 S4 110.0(3) . . ?
S1 Fe2 I2 118.2(8) . . ?
S1 Fe2 Fe1 51.89(4) . . ?
S1 Fe2 Fe3 100.14(5) . . ?
S1 Fe2 Fe4 53.66(4) . . ?
S2 Fe2 I2 115.9(7) . . ?
S2 Fe2 Fe1 53.73(4) . . ?
S2 Fe2 Fe3 53.67(5) . . ?
S2 Fe2 Fe4 101.65(5) . . ?
S2 Fe2 S1 103.27(6) . . ?
S2 Fe2 S4 102.66(6) . . ?
S4 Fe2 I2 109.2(6) . . ?
S4 Fe2 Fe1 100.45(5) . . ?
S4 Fe2 Fe3 51.61(4) . . ?
S4 Fe2 Fe4 53.76(4) . . ?
S4 Fe2 S1 106.06(6) . . ?
I3 Fe3 Fe1 140.19(5) . . ?
I3 Fe3 Fe2 148.98(6) . . ?
I3 Fe3 Fe4 144.47(6) . . ?
Fe1 Fe3 Fe2 60.16(3) . . ?
Fe4 Fe3 Fe1 60.28(3) . . ?
Fe4 Fe3 Fe2 59.79(3) . . ?
Cl3 Fe3 I3 7.4(6) . . ?
Cl3 Fe3 Fe1 140.7(7) . . ?
Cl3 Fe3 Fe2 142.0(6) . . ?
Cl3 Fe3 Fe4 150.7(6) . . ?
Cl3 Fe3 S2 108.9(6) . . ?
Cl3 Fe3 S3 117.4(6) . . ?
S2 Fe3 I3 114.88(6) . . ?
S2 Fe3 Fe1 53.49(4) . . ?
S2 Fe3 Fe2 52.08(4) . . ?
S2 Fe3 Fe4 100.38(5) . . ?
S2 Fe3 S3 105.16(6) . . ?
S3 Fe3 I3 110.79(6) . . ?
S3 Fe3 Fe1 53.15(4) . . ?
S3 Fe3 Fe2 100.16(5) . . ?
S3 Fe3 Fe4 52.26(4) . . ?
S4 Fe3 I3 117.34(6) . . ?
S4 Fe3 Fe1 102.40(5) . . ?
S4 Fe3 Fe2 53.80(4) . . ?
S4 Fe3 Fe4 54.26(5) . . ?
S4 Fe3 Cl3 116.5(7) . . ?
S4 Fe3 S2 103.23(6) . . ?
S4 Fe3 S3 104.19(7) . . ?
I4 Fe4 Fe1 153.71(9) . . ?
I4 Fe4 Fe2 138.09(7) . . ?
I4 Fe4 Fe3 140.49(9) . . ?
Fe2 Fe4 Fe1 60.32(3) . . ?
Fe2 Fe4 Fe3 60.41(3) . . ?
Fe3 Fe4 Fe1 60.15(3) . . ?
Cl4 Fe4 I4 7.4(4) . . ?
Cl4 Fe4 Fe1 147.5(4) . . ?
Cl4 Fe4 Fe2 137.3(4) . . ?
Cl4 Fe4 Fe3 147.8(4) . . ?
Cl4 Fe4 S1 110.9(4) . . ?
Cl4 Fe4 S3 120.6(4) . . ?
Cl4 Fe4 S4 111.6(4) . . ?
S1 Fe4 I4 117.83(9) . . ?
S1 Fe4 Fe1 51.99(4) . . ?
S1 Fe4 Fe2 53.89(5) . . ?
S1 Fe4 Fe3 100.81(5) . . ?
S3 Fe4 I4 119.11(8) . . ?
S3 Fe4 Fe1 53.50(4) . . ?
S3 Fe4 Fe2 102.13(5) . . ?
S3 Fe4 Fe3 54.12(5) . . ?
S3 Fe4 S1 102.83(6) . . ?
S3 Fe4 S4 103.64(6) . . ?
S4 Fe4 I4 105.90(9) . . ?
S4 Fe4 Fe1 100.38(5) . . ?
S4 Fe4 Fe2 53.53(4) . . ?
S4 Fe4 Fe3 51.82(4) . . ?
S4 Fe4 S1 106.05(6) . . ?
Fe1 S1 Fe2 74.18(5) . . ?
Fe1 S1 Fe4 74.20(5) . . ?
Fe4 S1 Fe2 72.45(5) . . ?
Fe2 S2 Fe1 74.33(5) . . ?
Fe2 S2 Fe3 74.26(5) . . ?
Fe3 S2 Fe1 73.23(5) . . ?
Fe1 S3 Fe3 73.32(5) . . ?
Fe4 S3 Fe1 74.47(5) . . ?
Fe4 S3 Fe3 73.62(5) . . ?
Fe2 S4 Fe4 72.70(5) . . ?
Fe3 S4 Fe2 74.59(5) . . ?
Fe3 S4 Fe4 73.92(5) . . ?
C8 N1 C7 111.6(5) . . ?
C8 N1 C9 108.3(5) . . ?
C8 N1 C10 109.8(5) . . ?
C9 N1 C7 107.1(5) . . ?
C10 N1 C7 111.1(5) . . ?
C10 N1 C9 108.8(6) . . ?
C2 C1 C7 120.2(5) . . ?
C6 C1 C2 119.1(5) . . ?
C6 C1 C7 120.7(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(6) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.4 . . ?
C4 C3 C2 119.2(6) . . ?
C4 C3 H3 120.4 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(6) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(6) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 H6 119.7 . . ?
C5 C6 C1 120.6(6) . . ?
C5 C6 H6 119.7 . . ?
N1 C7 H7A 108.7 . . ?
N1 C7 H7B 108.7 . . ?
C1 C7 N1 114.2(5) . . ?
C1 C7 H7A 108.7 . . ?
C1 C7 H7B 108.7 . . ?
H7A C7 H7B 107.6 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 N2 C17 111.4(5) . . ?
C19 N2 C17 107.4(5) . . ?
C19 N2 C18 108.0(6) . . ?
C20 N2 C17 111.8(5) . . ?
C20 N2 C18 109.1(5) . . ?
C20 N2 C19 109.1(6) . . ?
C12 C11 C16 118.3(7) . . ?
C12 C11 C17 121.6(6) . . ?
C16 C11 C17 120.0(6) . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.5(7) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 120.1 . . ?
C14 C13 C12 119.9(8) . . ?
C14 C13 H13 120.1 . . ?
C13 C14 H14 119.5 . . ?
C15 C14 C13 121.0(8) . . ?
C15 C14 H14 119.5 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(7) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.8 . . ?
C15 C16 C11 120.5(8) . . ?
C15 C16 H16 119.8 . . ?
N2 C17 H17A 108.4 . . ?
N2 C17 H17B 108.4 . . ?
C11 C17 N2 115.5(5) . . ?
C11 C17 H17A 108.4 . . ?
C11 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C1 C2 C3 C4 -0.9(9) . . . . ?
C2 C1 C6 C5 -2.5(8) . . . . ?
C2 C1 C7 N1 90.4(7) . . . . ?
C2 C3 C4 C5 -0.9(9) . . . . ?
C3 C4 C5 C6 1.0(9) . . . . ?
C4 C5 C6 C1 0.7(9) . . . . ?
C6 C1 C2 C3 2.6(8) . . . . ?
C6 C1 C7 N1 -90.2(7) . . . . ?
C7 C1 C2 C3 -178.0(5) . . . . ?
C7 C1 C6 C5 178.1(5) . . . . ?
C8 N1 C7 C1 60.8(7) . . . . ?
C9 N1 C7 C1 179.2(6) . . . . ?
C10 N1 C7 C1 -62.1(7) . . . . ?
C11 C12 C13 C14 -0.9(10) . . . . ?
C12 C11 C16 C15 0.4(9) . . . . ?
C12 C11 C17 N2 -89.7(7) . . . . ?
C12 C13 C14 C15 0.5(12) . . . . ?
C13 C14 C15 C16 0.3(12) . . . . ?
C14 C15 C16 C11 -0.7(11) . . . . ?
C16 C11 C12 C13 0.4(9) . . . . ?
C16 C11 C17 N2 94.3(7) . . . . ?
C17 C11 C12 C13 -175.6(6) . . . . ?
C17 C11 C16 C15 176.4(6) . . . . ?
C18 N2 C17 C11 -60.5(7) . . . . ?
C19 N2 C17 C11 -178.6(6) . . . . ?
C20 N2 C17 C11 61.7(7) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.020(18)
2 -0.020(18)

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_aos158c
_database_code_depnum_ccdc_archive 'CCDC 2048953'
loop_
_audit_author_name
_audit_author_address
'Andreas Schuren Benjamin Ridgway Florencia Di Salvo'
;INQUIMAE CONICET, FCEN, University of Buenos Aires, Buenos Aires
Argentina
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_aos158c             
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01671 Ang.  
RESPONSE: The bond precision achieved during the experiment was enough to 
obtain a fully resolved structure correctly with high quality data and good 
statistic scores for all parameters. Therefore, no further bond precision is needed
and this value could be considered as acceptable. Besides is associated with a cation
moiety which identity is confirmed by another experimental techniques.
;
_vrf_PLAT077_aos158c             
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: The unit cell contains a non-integer
number of atoms because we believe that the crystals
are made of a statistical mixture of substituted halides. Model that resulted to
be the most adequate to treat the disorder.
;
_vrf_PLAT242_aos158c             
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: the identity of the counterion is confirmed by spectroscopic data so,
the assignement of atoms N1 and N2 is correct
;
# end Validation Reply Form
_audit_creation_date             2020-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Br2.09 Cl1.91 Fe4 S4, 2(C10 H16 N)'
_chemical_formula_sum            'C20 H32 Br2.09 Cl1.91 Fe4 N2 S4'
_chemical_formula_weight         886.95
_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'
Br Br -0.2901 2.4595 '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'
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'

_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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                   12.8775(5)
_cell_length_b                   14.7140(6)
_cell_length_c                   17.3223(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.142(3)
_cell_angle_gamma                90
_cell_volume                     3269.01(22)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    21122
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.49
_cell_measurement_theta_min      4.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.726
_exptl_absorpt_correction_T_max  0.7289
_exptl_absorpt_correction_T_min  0.2007
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Numeric absorption correction was performed 
using X-RED und X-SHAPE packages.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1759
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            22278
_diffrn_reflns_point_group_measured_fraction_full 0.955
_diffrn_reflns_point_group_measured_fraction_max 0.939
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.829
_diffrn_reflns_theta_min         2.106
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'STOE-IPDS 2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.910
_reflns_Friedel_fraction_max     0.885
_reflns_number_gt                5977
_reflns_number_total             6579
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.412
_refine_diff_density_min         -0.408
_refine_diff_density_rms         0.074
_refine_ls_abs_structure_details 
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   -0.012(19)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     311
_refine_ls_number_reflns         6579
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0446
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0701P)²+4.6998P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1171
_refine_ls_wR_factor_ref         0.1212
_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
2. Shared sites
{Br2, Cl2}
{Br1, Cl1}
{Cl3, Br3}
{Cl4, Br4}
3. Uiso/Uaniso restraints and constraints
Uanis(Br2) = Uanis(Cl2)
Uanis(Br1) = Uanis(Cl1)
Uanis(Cl3) = Uanis(Br3)
Uanis(Cl4) = Uanis(Br4)
4. Others
 Sof(Cl1)=1-FVAR(1)
 Sof(Br1)=FVAR(1)
 Sof(Br2)=1-FVAR(2)
 Sof(Cl2)=FVAR(2)
 Sof(Cl3)=1-FVAR(3)
 Sof(Br3)=FVAR(3)
 Sof(Br4)=1-FVAR(4)
 Sof(Cl4)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C17(H17A,H17B)
5.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.53790(9) 0.92839(9) 0.40031(7) 0.0699(5) Uani 0.767(9) 1 d . . P . .
Br2 Br 0.19510(13) 0.70108(16) 0.55762(8) 0.0869(8) Uani 0.574(11) 1 d . . P .
.
Br3 Br 0.34704(17) 0.53496(11) 0.23924(11) 0.0815(8) Uani 0.430(10) 1 d . . P .
.
Br4 Br 0.07104(16) 0.87525(13) 0.21272(13) 0.0828(9) Uani 0.322(10) 1 d . . P .
.
Fe1 Fe 0.19879(9) 0.81537(7) 0.29494(7) 0.0476(3) Uani 1 1 d . . . . .
Fe2 Fe 0.24717(9) 0.73448(8) 0.43754(6) 0.0482(3) Uani 1 1 d . . . . .
Fe3 Fe 0.32400(9) 0.66584(7) 0.30654(7) 0.0471(3) Uani 1 1 d . . . . .
Fe4 Fe 0.39884(9) 0.82964(8) 0.36806(7) 0.0470(3) Uani 1 1 d . . . . .
Cl1 Cl 0.53790(9) 0.92839(9) 0.40031(7) 0.0699(5) Uani 0.233(9) 1 d . . P . .
Cl2 Cl 0.19510(13) 0.70108(16) 0.55762(8) 0.0869(8) Uani 0.426(11) 1 d . . P .
.
Cl3 Cl 0.34704(17) 0.53496(11) 0.23924(11) 0.0815(8) Uani 0.570(10) 1 d . . P .
.
Cl4 Cl 0.07104(16) 0.87525(13) 0.21272(13) 0.0828(9) Uani 0.678(10) 1 d . . P .
.
S1 S 0.15338(16) 0.67355(14) 0.33489(12) 0.0501(5) Uani 1 1 d . . . . .
S2 S 0.41445(17) 0.68818(15) 0.42297(13) 0.0520(5) Uani 1 1 d . . . . .
S3 S 0.35479(18) 0.79772(15) 0.24131(12) 0.0512(5) Uani 1 1 d . . . . .
S4 S 0.24628(18) 0.88633(15) 0.40824(14) 0.0566(5) Uani 1 1 d . . . . .
N1 N 0.4260(6) 0.4167(5) 0.5113(4) 0.0537(16) Uani 1 1 d . . . . .
C1 C 0.2543(8) 0.2528(7) 0.5451(6) 0.059(2) Uani 1 1 d . . . . .
H1 H 0.232879 0.294088 0.581086 0.071 Uiso 1 1 calc R . . . .
C2 C 0.1849(9) 0.1888(7) 0.5140(7) 0.071(3) Uani 1 1 d . . . . .
H2 H 0.117364 0.186629 0.528951 0.085 Uiso 1 1 calc R . . . .
C3 C 0.2164(10) 0.1283(7) 0.4604(6) 0.072(3) Uani 1 1 d . . . . .
H3 H 0.168907 0.086710 0.437227 0.086 Uiso 1 1 calc R . . . .
C4 C 0.3153(10) 0.1287(7) 0.4412(5) 0.068(3) Uani 1 1 d . . . . .
H4 H 0.336342 0.085757 0.406373 0.082 Uiso 1 1 calc R . . . .
C5 C 0.3865(9) 0.1925(6) 0.4729(5) 0.058(2) Uani 1 1 d . . . . .
H5 H 0.454906 0.191983 0.459688 0.070 Uiso 1 1 calc R . . . .
C6 C 0.3549(7) 0.2570(6) 0.5244(4) 0.0463(16) Uani 1 1 d . . . . .
C7 C 0.4285(7) 0.3278(6) 0.5581(5) 0.0525(18) Uani 1 1 d . . . . .
H7A H 0.498712 0.303471 0.561558 0.063 Uiso 1 1 calc R . . . .
H7B H 0.411642 0.341332 0.610382 0.063 Uiso 1 1 calc R . . . .
C8 C 0.5052(12) 0.4788(9) 0.5518(8) 0.092(4) Uani 1 1 d . . . . .
H8A H 0.487743 0.489648 0.603787 0.138 Uiso 1 1 calc R . . . .
H8B H 0.572906 0.451227 0.553340 0.138 Uiso 1 1 calc R . . . .
H8C H 0.505800 0.535489 0.524395 0.138 Uiso 1 1 calc R . . . .
C9 C 0.3209(9) 0.4598(8) 0.5100(9) 0.082(3) Uani 1 1 d . . . . .
H9A H 0.304024 0.470066 0.562144 0.123 Uiso 1 1 calc R . . . .
H9B H 0.321355 0.516755 0.482968 0.123 Uiso 1 1 calc R . . . .
H9C H 0.269723 0.420324 0.483961 0.123 Uiso 1 1 calc R . . . .
C10 C 0.4534(11) 0.4003(9) 0.4313(6) 0.080(3) Uani 1 1 d . . . . .
H10A H 0.521021 0.372642 0.432961 0.119 Uiso 1 1 calc R . . . .
H10B H 0.402605 0.360678 0.405059 0.119 Uiso 1 1 calc R . . . .
H10C H 0.454236 0.457109 0.404066 0.119 Uiso 1 1 calc R . . . .
N2 N 0.9507(6) 0.4394(6) 0.6464(4) 0.0591(18) Uani 1 1 d . . . . .
C11 C 0.7286(10) 0.4084(10) 0.7360(6) 0.078(3) Uani 1 1 d . . . . .
H11 H 0.718892 0.470201 0.726792 0.093 Uiso 1 1 calc R . . . .
C12 C 0.6423(11) 0.3529(14) 0.7477(8) 0.097(5) Uani 1 1 d . . . . .
H12 H 0.575615 0.377634 0.744986 0.116 Uiso 1 1 calc R . . . .
C13 C 0.6570(13) 0.2643(15) 0.7628(8) 0.105(5) Uani 1 1 d . . . . .
H13 H 0.600254 0.228108 0.771972 0.126 Uiso 1 1 calc R . . . .
C14 C 0.7559(12) 0.2256(9) 0.7649(7) 0.084(3) Uani 1 1 d . . . . .
H14 H 0.765185 0.163744 0.774264 0.101 Uiso 1 1 calc R . . . .
C15 C 0.8401(9) 0.2804(7) 0.7529(5) 0.065(2) Uani 1 1 d . . . . .
H15 H 0.906496 0.255190 0.755031 0.077 Uiso 1 1 calc R . . . .
C16 C 0.8272(7) 0.3718(7) 0.7380(4) 0.054(2) Uani 1 1 d . . . . .
C17 C 0.9175(8) 0.4320(7) 0.7286(5) 0.061(2) Uani 1 1 d . . . . .
H17A H 0.976484 0.410063 0.762244 0.074 Uiso 1 1 calc R . . . .
H17B H 0.900836 0.492402 0.746153 0.074 Uiso 1 1 calc R . . . .
C18 C 0.9800(11) 0.3497(8) 0.6159(7) 0.079(3) Uani 1 1 d . . . . .
H18A H 1.035298 0.323837 0.649793 0.119 Uiso 1 1 calc R . . . .
H18B H 0.920620 0.309928 0.613138 0.119 Uiso 1 1 calc R . . . .
H18C H 1.002931 0.357167 0.565085 0.119 Uiso 1 1 calc R . . . .
C19 C 1.0419(13) 0.5031(13) 0.6502(9) 0.102(4) Uani 1 1 d . . . . .
H19A H 1.097706 0.478617 0.684538 0.154 Uiso 1 1 calc R . . . .
H19B H 1.064987 0.510189 0.599385 0.154 Uiso 1 1 calc R . . . .
H19C H 1.021566 0.561086 0.669209 0.154 Uiso 1 1 calc R . . . .
C20 C 0.8657(11) 0.4778(10) 0.5936(7) 0.086(4) Uani 1 1 d . . . . .
H20A H 0.845900 0.535951 0.612592 0.129 Uiso 1 1 calc R . . . .
H20B H 0.889101 0.484789 0.542815 0.129 Uiso 1 1 calc R . . . .
H20C H 0.806790 0.437550 0.590869 0.129 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 Fe4 2.3347(15) . ?
Br2 Fe2 2.2952(16) . ?
Fe1 Fe2 2.7623(16) . ?
Fe1 Fe3 2.7245(16) . ?
Fe1 Fe4 2.7748(16) . ?
Fe1 Cl4 2.256(2) . ?
Fe1 S1 2.291(2) . ?
Fe1 S3 2.302(3) . ?
Fe1 S4 2.258(2) . ?
Fe2 Fe3 2.7478(16) . ?
Fe2 Fe4 2.7649(16) . ?
Fe2 S1 2.245(2) . ?
Fe2 S2 2.294(2) . ?
Fe2 S4 2.291(3) . ?
Fe3 Fe4 2.7729(16) . ?
Fe3 Cl3 2.2842(18) . ?
Fe3 S1 2.297(2) . ?
Fe3 S2 2.261(2) . ?
Fe3 S3 2.298(2) . ?
Fe4 S2 2.290(2) . ?
Fe4 S3 2.267(2) . ?
Fe4 S4 2.299(2) . ?
N1 C7 1.537(11) . ?
N1 C8 1.497(13) . ?
N1 C9 1.492(14) . ?
N1 C10 1.480(13) . ?
C1 H1 0.9300 . ?
C1 C2 1.375(14) . ?
C1 C6 1.376(13) . ?
C2 H2 0.9300 . ?
C2 C3 1.373(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.346(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.391(15) . ?
C5 H5 0.9300 . ?
C5 C6 1.388(12) . ?
C6 C7 1.492(12) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N2 C17 1.526(12) . ?
N2 C18 1.483(13) . ?
N2 C19 1.500(16) . ?
N2 C20 1.474(13) . ?
C11 H11 0.9300 . ?
C11 C12 1.41(2) . ?
C11 C16 1.377(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.34(3) . ?
C13 H13 0.9300 . ?
C13 C14 1.39(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.381(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.376(14) . ?
C16 C17 1.483(15) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
Fe2 Fe1 Fe4 59.91(4) . . ?
Fe3 Fe1 Fe2 60.10(4) . . ?
Fe3 Fe1 Fe4 60.55(4) . . ?
Cl4 Fe1 Fe2 145.69(9) . . ?
Cl4 Fe1 Fe3 139.03(8) . . ?
Cl4 Fe1 Fe4 148.55(7) . . ?
Cl4 Fe1 S1 110.79(9) . . ?
Cl4 Fe1 S3 113.73(10) . . ?
Cl4 Fe1 S4 119.56(10) . . ?
S1 Fe1 Fe2 51.73(6) . . ?
S1 Fe1 Fe3 53.66(6) . . ?
S1 Fe1 Fe4 100.53(7) . . ?
S1 Fe1 S3 105.94(9) . . ?
S3 Fe1 Fe2 100.21(7) . . ?
S3 Fe1 Fe3 53.61(6) . . ?
S3 Fe1 Fe4 52.03(6) . . ?
S4 Fe1 Fe2 53.16(7) . . ?
S4 Fe1 Fe3 101.36(8) . . ?
S4 Fe1 Fe4 53.16(7) . . ?
S4 Fe1 S1 102.43(9) . . ?
S4 Fe1 S3 102.99(9) . . ?
Br2 Fe2 Fe1 147.34(7) . . ?
Br2 Fe2 Fe3 145.67(8) . . ?
Br2 Fe2 Fe4 141.08(7) . . ?
Fe1 Fe2 Fe4 60.27(4) . . ?
Fe3 Fe2 Fe1 59.27(4) . . ?
Fe3 Fe2 Fe4 60.40(4) . . ?
S1 Fe2 Br2 116.88(9) . . ?
S1 Fe2 Fe1 53.24(6) . . ?
S1 Fe2 Fe3 53.63(7) . . ?
S1 Fe2 Fe4 102.03(7) . . ?
S1 Fe2 S2 103.77(9) . . ?
S1 Fe2 S4 102.85(9) . . ?
S2 Fe2 Br2 112.92(9) . . ?
S2 Fe2 Fe1 99.69(7) . . ?
S2 Fe2 Fe3 52.34(7) . . ?
S2 Fe2 Fe4 52.83(6) . . ?
S4 Fe2 Br2 114.43(9) . . ?
S4 Fe2 Fe1 52.08(7) . . ?
S4 Fe2 Fe3 99.82(7) . . ?
S4 Fe2 Fe4 53.09(7) . . ?
S4 Fe2 S2 104.55(9) . . ?
Fe1 Fe3 Fe2 60.63(4) . . ?
Fe1 Fe3 Fe4 60.62(4) . . ?
Fe2 Fe3 Fe4 60.11(4) . . ?
Cl3 Fe3 Fe1 138.27(8) . . ?
Cl3 Fe3 Fe2 143.53(7) . . ?
Cl3 Fe3 Fe4 150.73(8) . . ?
Cl3 Fe3 S1 108.74(9) . . ?
Cl3 Fe3 S3 115.15(9) . . ?
S1 Fe3 Fe1 53.47(6) . . ?
S1 Fe3 Fe2 51.91(6) . . ?
S1 Fe3 Fe4 100.43(7) . . ?
S1 Fe3 S3 105.90(9) . . ?
S2 Fe3 Fe1 101.68(7) . . ?
S2 Fe3 Fe2 53.46(7) . . ?
S2 Fe3 Fe4 52.93(7) . . ?
S2 Fe3 Cl3 119.85(10) . . ?
S2 Fe3 S1 103.20(9) . . ?
S2 Fe3 S3 102.60(9) . . ?
S3 Fe3 Fe1 53.76(7) . . ?
S3 Fe3 Fe2 100.75(7) . . ?
S3 Fe3 Fe4 52.09(6) . . ?
Br1 Fe4 Fe1 144.79(6) . . ?
Br1 Fe4 Fe2 140.14(6) . . ?
Br1 Fe4 Fe3 149.95(7) . . ?
Fe2 Fe4 Fe1 59.82(4) . . ?
Fe2 Fe4 Fe3 59.50(4) . . ?
Fe3 Fe4 Fe1 58.83(4) . . ?
S2 Fe4 Br1 115.44(8) . . ?
S2 Fe4 Fe1 99.45(7) . . ?
S2 Fe4 Fe2 52.98(7) . . ?
S2 Fe4 Fe3 51.98(6) . . ?
S2 Fe4 S4 104.46(9) . . ?
S3 Fe4 Br1 118.72(8) . . ?
S3 Fe4 Fe1 53.19(7) . . ?
S3 Fe4 Fe2 101.04(7) . . ?
S3 Fe4 Fe3 53.10(6) . . ?
S3 Fe4 S2 102.65(9) . . ?
S3 Fe4 S4 102.82(9) . . ?
S4 Fe4 Br1 111.08(8) . . ?
S4 Fe4 Fe1 51.83(7) . . ?
S4 Fe4 Fe2 52.83(7) . . ?
S4 Fe4 Fe3 98.90(7) . . ?
Fe1 S1 Fe3 72.87(7) . . ?
Fe2 S1 Fe1 75.03(7) . . ?
Fe2 S1 Fe3 74.46(7) . . ?
Fe3 S2 Fe2 74.20(8) . . ?
Fe3 S2 Fe4 75.09(7) . . ?
Fe4 S2 Fe2 74.19(8) . . ?
Fe3 S3 Fe1 72.64(7) . . ?
Fe4 S3 Fe1 74.78(7) . . ?
Fe4 S3 Fe3 74.81(7) . . ?
Fe1 S4 Fe2 74.76(7) . . ?
Fe1 S4 Fe4 75.01(8) . . ?
Fe2 S4 Fe4 74.08(8) . . ?
C8 N1 C7 106.9(8) . . ?
C9 N1 C7 110.2(7) . . ?
C9 N1 C8 109.1(10) . . ?
C10 N1 C7 111.1(8) . . ?
C10 N1 C8 109.2(9) . . ?
C10 N1 C9 110.3(9) . . ?
C2 C1 H1 119.2 . . ?
C2 C1 C6 121.5(9) . . ?
C6 C1 H1 119.2 . . ?
C1 C2 H2 120.4 . . ?
C3 C2 C1 119.2(10) . . ?
C3 C2 H2 120.4 . . ?
C2 C3 H3 119.7 . . ?
C4 C3 C2 120.5(10) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.7(10) . . ?
C5 C4 H4 119.7 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.7(10) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 118.3(9) . . ?
C1 C6 C7 120.6(8) . . ?
C5 C6 C7 121.1(8) . . ?
N1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C6 C7 N1 113.9(7) . . ?
C6 C7 H7A 108.8 . . ?
C6 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 N2 C17 111.7(7) . . ?
C18 N2 C19 110.4(11) . . ?
C19 N2 C17 106.7(9) . . ?
C20 N2 C17 110.6(9) . . ?
C20 N2 C18 108.5(9) . . ?
C20 N2 C19 108.9(11) . . ?
C12 C11 H11 119.7 . . ?
C16 C11 H11 119.7 . . ?
C16 C11 C12 120.5(13) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.5(14) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 119.5 . . ?
C12 C13 C14 121.1(15) . . ?
C14 C13 H13 119.5 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(14) . . ?
C15 C14 H14 120.5 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(11) . . ?
C16 C15 H15 119.5 . . ?
C11 C16 C17 119.6(10) . . ?
C15 C16 C11 118.9(11) . . ?
C15 C16 C17 121.4(9) . . ?
N2 C17 H17A 108.4 . . ?
N2 C17 H17B 108.4 . . ?
C16 C17 N2 115.7(7) . . ?
C16 C17 H17A 108.4 . . ?
C16 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_compound_source        
'slow diffusion of diethyl ether into MeCN solutions'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_shelx
_database_code_depnum_ccdc_archive 'CCDC 2055695'
loop_
_audit_author_name
_audit_author_address
'Andreas Schuren Benjamin Ridgway Florencia Di Salvo'
;INQUIMAE CONICET, FCEN, University of Buenos Aires, Buenos Aires
Argentina
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT077_shelx               
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE:  The unit cell contains a noninteger
number of atoms because we believe that the crystals
are made of a statistical mixture of substituted halides. Model that resulted to
be the most addequeate to treat the dissorder 
;
_vrf_PLAT242_shelx               
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: the identity of the counterion is confirmed by spectroscopic data so,
the assignement of atoms N1 and N2 is correct
;
_vrf_PLAT342_shelx               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01793 Ang.  
RESPONSE: The bond precision achieved during the experiment was enough to 
obtain a fully resolved structure correctly with high quality data and good 
statistic scores for all parameters. Therefore, no further bond precision 
is needed and this value could be considered as acceptable.
;
_vrf_PLAT911_shelx               
;
PROBLEM: Missing FCF Refl Between Thmin & STh/L=    0.600          2 Report
RESPONSE:It is possible that the equipment blocked the 11 low angle 
reflections noted by checkCIF.
;
# end Validation Reply Form
_audit_creation_date             2020-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'Br2.13 Fe4 I1.87 S4, 2(C10 H16 N)'
_chemical_formula_sum            'C20 H32 Br2.13 Fe4 I1.87 N2 S4'
_chemical_formula_weight         1059.79
_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'
Br Br -0.2901 2.4595 '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'
I I -0.4742 1.8119 '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'

_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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                   13.210(1)
_cell_length_b                   14.957(1)
_cell_length_c                   17.513(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.118(8)
_cell_angle_gamma                90
_cell_volume                     3440.5(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.20
_cell_measurement_theta_min      4.17
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.030
_exptl_absorpt_correction_T_max  0.5084
_exptl_absorpt_correction_T_min  0.1818
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Numeric absorption correction was performed 
using X-RED und X-SHAPE packages.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.046
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plates
_exptl_crystal_F_000             2031
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0225
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26772
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.958
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.304
_diffrn_reflns_theta_min         2.063
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'STOE-IPDS 2'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_reflns_Friedel_coverage         0.934
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.926
_reflns_number_gt                6526
_reflns_number_total             7401
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    ?
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.609
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 
;
 Flack x determined using 2821 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.017(12)
_refine_ls_extinction_coef       0.00058(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         7401
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0439
_refine_ls_R_factor_gt           0.0365
_refine_ls_restrained_S_all      1.062
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0463P)²+8.9617P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0892
_refine_ls_wR_factor_ref         0.0960
_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
2. Shared sites
{I3, Br3}
{I2, Br2}
{I4, Br4}
{I1, Br1}
3. Uiso/Uaniso restraints and constraints
Uanis(I3) = Uanis(Br3)
Uanis(I2) = Uanis(Br2)
Uanis(I4) = Uanis(Br4)
Uanis(I1) = Uanis(Br1)
4. Others
 Sof(Br3)=1-FVAR(1)
 Sof(I3)=FVAR(1)
 Sof(Br2)=1-FVAR(2)
 Sof(I2)=FVAR(2)
 Sof(I4)=1-FVAR(3)
 Sof(Br4)=FVAR(3)
 Sof(I1)=1-FVAR(4)
 Sof(Br1)=FVAR(4)
5.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C16(H16A,H16B)
5.b Me refined with riding coordinates:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.55129(9) 0.52662(7) 0.37207(7) 0.0884(5) Uani 0.388(12) 1 d . . P . .
I2 I 0.69138(7) 0.68872(8) 0.04253(5) 0.0855(4) Uani 0.605(12) 1 d . . P . .
I3 I 0.34656(5) 0.92877(5) 0.20164(5) 0.0720(3) Uani 0.719(11) 1 d . . P . .
I4 I 0.82264(8) 0.87350(7) 0.39604(8) 0.0852(5) Uani 0.162(11) 1 d . . P . .
Br1 Br 0.55129(9) 0.52662(7) 0.37207(7) 0.0884(5) Uani 0.612(12) 1 d . . P . .
Br2 Br 0.69138(7) 0.68872(8) 0.04253(5) 0.0855(4) Uani 0.395(12) 1 d . . P . .
Br3 Br 0.34656(5) 0.92877(5) 0.20164(5) 0.0720(3) Uani 0.281(11) 1 d . . P . .
Br4 Br 0.82264(8) 0.87350(7) 0.39604(8) 0.0852(5) Uani 0.838(11) 1 d . . P . .
Fe1 Fe 0.56855(10) 0.66425(8) 0.30001(8) 0.0542(3) Uani 1 1 d . . . . .
Fe2 Fe 0.63964(9) 0.72933(9) 0.16986(7) 0.0537(3) Uani 1 1 d . . . . .
Fe3 Fe 0.68958(9) 0.81147(8) 0.30980(8) 0.0530(3) Uani 1 1 d . . . . .
Fe4 Fe 0.49356(9) 0.82375(8) 0.23733(8) 0.0530(3) Uani 1 1 d . . . . .
S1 S 0.47666(17) 0.68374(16) 0.18461(15) 0.0595(5) Uani 1 1 d . . . . .
S2 S 0.53875(18) 0.79465(16) 0.36337(14) 0.0574(5) Uani 1 1 d . . . . .
S3 S 0.73470(16) 0.67162(14) 0.27215(14) 0.0557(5) Uani 1 1 d . . . . .
S4 S 0.64074(17) 0.87974(15) 0.19627(15) 0.0595(5) Uani 1 1 d . . . . .
N1 N 0.4485(7) 0.0629(6) 0.4542(5) 0.068(2) Uani 1 1 d . . . . .
C1 C 0.5579(9) 0.2161(8) 0.3459(6) 0.073(3) Uani 1 1 d . . . . .
H1 H 0.493945 0.242626 0.342825 0.088 Uiso 1 1 calc R . . . .
C2 C 0.6418(12) 0.2674(10) 0.3335(8) 0.094(4) Uani 1 1 d . . . . .
H2 H 0.634521 0.328122 0.322980 0.113 Uiso 1 1 calc R . . . .
C3 C 0.7363(13) 0.2274(13) 0.3369(9) 0.106(5) Uani 1 1 d . . . . .
H3 H 0.792570 0.261508 0.327602 0.127 Uiso 1 1 calc R . . . .
C4 C 0.7484(10) 0.1399(15) 0.3534(8) 0.107(5) Uani 1 1 d . . . . .
H4 H 0.812803 0.114264 0.356541 0.128 Uiso 1 1 calc R . . . .
C5 C 0.6634(10) 0.0873(9) 0.3658(7) 0.084(3) Uani 1 1 d . . . . .
H5 H 0.671126 0.026526 0.376012 0.101 Uiso 1 1 calc R . . . .
C6 C 0.5679(8) 0.1267(7) 0.3627(5) 0.061(2) Uani 1 1 d . . . . .
C7 C 0.4785(8) 0.0689(8) 0.3732(6) 0.071(3) Uani 1 1 d . . . . .
H7A H 0.492876 0.009052 0.356070 0.085 Uiso 1 1 calc R . . . .
H7B H 0.420466 0.091134 0.339989 0.085 Uiso 1 1 calc R . . . .
C8 C 0.4198(12) 0.1516(9) 0.4827(9) 0.094(4) Uani 1 1 d . . . . .
H8A H 0.365277 0.176050 0.448404 0.141 Uiso 1 1 calc R . . . .
H8B H 0.398132 0.145268 0.532988 0.141 Uiso 1 1 calc R . . . .
H8C H 0.477533 0.190885 0.485069 0.141 Uiso 1 1 calc R . . . .
C9 C 0.5326(11) 0.0257(10) 0.5074(7) 0.096(4) Uani 1 1 d . . . . .
H9A H 0.551630 -0.031812 0.489295 0.144 Uiso 1 1 calc R . . . .
H9B H 0.590120 0.065292 0.509766 0.144 Uiso 1 1 calc R . . . .
H9C H 0.510719 0.019675 0.557685 0.144 Uiso 1 1 calc R . . . .
C10 C 0.3590(13) 0.0001(14) 0.4524(11) 0.119(6) Uani 1 1 d . . . . .
H10A H 0.303638 0.023194 0.418050 0.179 Uiso 1 1 calc R . . . .
H10B H 0.378250 -0.057634 0.434824 0.179 Uiso 1 1 calc R . . . .
H10C H 0.338154 -0.005167 0.503020 0.179 Uiso 1 1 calc R . . . .
N2 N 0.4580(6) 0.5944(6) 0.6000(5) 0.0625(19) Uani 1 1 d . . . . .
C11 C 0.5052(9) 0.8155(6) 0.6305(6) 0.066(2) Uani 1 1 d . . . . .
H11 H 0.437811 0.818196 0.641235 0.079 Uiso 1 1 calc R . . . .
C12 C 0.5745(12) 0.8784(8) 0.6616(7) 0.082(3) Uani 1 1 d . . . . .
H12 H 0.554095 0.922326 0.694240 0.098 Uiso 1 1 calc R . . . .
C13 C 0.6742(10) 0.8759(8) 0.6441(7) 0.082(3) Uani 1 1 d . . . . .
H13 H 0.720327 0.918594 0.664868 0.099 Uiso 1 1 calc R . . . .
C14 C 0.7056(9) 0.8112(9) 0.5965(9) 0.086(3) Uani 1 1 d . . . . .
H14 H 0.773028 0.809357 0.585742 0.103 Uiso 1 1 calc R . . . .
C15 C 0.6355(8) 0.7477(8) 0.5643(6) 0.069(3) Uani 1 1 d . . . . .
H15 H 0.655715 0.705344 0.530136 0.083 Uiso 1 1 calc R . . . .
C16 C 0.4621(8) 0.6788(6) 0.5501(6) 0.062(2) Uani 1 1 d . . . . .
H16A H 0.480256 0.661356 0.499966 0.074 Uiso 1 1 calc R . . . .
H16B H 0.394682 0.705159 0.542835 0.074 Uiso 1 1 calc R . . . .
C17 C 0.5360(7) 0.7480(6) 0.5830(5) 0.0553(19) Uani 1 1 d . . . . .
C18 C 0.5594(10) 0.5495(8) 0.6097(10) 0.093(4) Uani 1 1 d . . . . .
H18A H 0.579833 0.535159 0.560143 0.140 Uiso 1 1 calc R . . . .
H18B H 0.608663 0.588893 0.636212 0.140 Uiso 1 1 calc R . . . .
H18C H 0.554995 0.495638 0.638934 0.140 Uiso 1 1 calc R . . . .
C19 C 0.3826(12) 0.5333(11) 0.5594(11) 0.113(5) Uani 1 1 d . . . . .
H19A H 0.402904 0.519253 0.509711 0.169 Uiso 1 1 calc R . . . .
H19B H 0.378926 0.479336 0.588574 0.169 Uiso 1 1 calc R . . . .
H19C H 0.317081 0.561693 0.553368 0.169 Uiso 1 1 calc R . . . .
C20 C 0.4273(11) 0.6161(10) 0.6759(7) 0.094(4) Uani 1 1 d . . . . .
H20A H 0.476482 0.655766 0.702197 0.140 Uiso 1 1 calc R . . . .
H20B H 0.361828 0.644518 0.670041 0.140 Uiso 1 1 calc R . . . .
H20C H 0.423673 0.562161 0.705248 0.140 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
I1 Fe1 2.4379(16) . ?
I2 Fe2 2.4766(15) . ?
I3 Fe4 2.5240(14) . ?
I4 Fe3 2.3802(16) . ?
Fe1 Fe2 2.7351(19) . ?
Fe1 Fe3 2.7158(17) . ?
Fe1 Fe4 2.7651(17) . ?
Fe1 S1 2.263(3) . ?
Fe1 S2 2.299(3) . ?
Fe1 S3 2.301(3) . ?
Fe2 Fe3 2.7580(18) . ?
Fe2 Fe4 2.7569(17) . ?
Fe2 S1 2.299(3) . ?
Fe2 S3 2.248(3) . ?
Fe2 S4 2.296(3) . ?
Fe3 Fe4 2.7657(17) . ?
Fe3 S2 2.305(3) . ?
Fe3 S3 2.291(2) . ?
Fe3 S4 2.267(3) . ?
Fe4 S1 2.290(3) . ?
Fe4 S2 2.266(3) . ?
Fe4 S4 2.301(3) . ?
N1 C7 1.515(14) . ?
N1 C8 1.481(16) . ?
N1 C9 1.480(14) . ?
N1 C10 1.507(17) . ?
C1 H1 0.9300 . ?
C1 C2 1.383(19) . ?
C1 C6 1.373(15) . ?
C2 H2 0.9300 . ?
C2 C3 1.38(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.35(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.41(2) . ?
C5 H5 0.9300 . ?
C5 C6 1.389(14) . ?
C6 C7 1.490(16) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N2 C16 1.539(13) . ?
N2 C18 1.492(14) . ?
N2 C19 1.477(15) . ?
N2 C20 1.467(15) . ?
C11 H11 0.9300 . ?
C11 C12 1.383(16) . ?
C11 C17 1.395(14) . ?
C12 H12 0.9300 . ?
C12 C13 1.384(19) . ?
C13 H13 0.9300 . ?
C13 C14 1.370(19) . ?
C14 H14 0.9300 . ?
C14 C15 1.403(16) . ?
C15 H15 0.9300 . ?
C15 C17 1.389(13) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C16 C17 1.496(13) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
I1 Fe1 Fe2 142.30(6) . . ?
I1 Fe1 Fe3 137.63(7) . . ?
I1 Fe1 Fe4 152.21(7) . . ?
Fe2 Fe1 Fe4 60.16(5) . . ?
Fe3 Fe1 Fe2 60.79(5) . . ?
Fe3 Fe1 Fe4 60.60(4) . . ?
S1 Fe1 I1 120.02(9) . . ?
S1 Fe1 Fe2 53.77(7) . . ?
S1 Fe1 Fe3 102.01(8) . . ?
S1 Fe1 Fe4 53.05(7) . . ?
S1 Fe1 S2 102.63(10) . . ?
S1 Fe1 S3 103.74(10) . . ?
S2 Fe1 I1 115.87(9) . . ?
S2 Fe1 Fe2 101.07(8) . . ?
S2 Fe1 Fe3 53.95(7) . . ?
S2 Fe1 Fe4 52.19(7) . . ?
S2 Fe1 S3 106.14(9) . . ?
S3 Fe1 I1 107.11(8) . . ?
S3 Fe1 Fe2 52.14(7) . . ?
S3 Fe1 Fe3 53.57(7) . . ?
S3 Fe1 Fe4 100.60(7) . . ?
I2 Fe2 Fe1 144.61(7) . . ?
I2 Fe2 Fe3 147.84(6) . . ?
I2 Fe2 Fe4 141.67(6) . . ?
Fe1 Fe2 Fe3 59.26(5) . . ?
Fe1 Fe2 Fe4 60.46(5) . . ?
Fe4 Fe2 Fe3 60.20(5) . . ?
S1 Fe2 I2 112.34(8) . . ?
S1 Fe2 Fe1 52.55(7) . . ?
S1 Fe2 Fe3 99.81(8) . . ?
S1 Fe2 Fe4 52.92(7) . . ?
S3 Fe2 I2 116.05(8) . . ?
S3 Fe2 Fe1 53.94(7) . . ?
S3 Fe2 Fe3 53.30(7) . . ?
S3 Fe2 Fe4 102.25(8) . . ?
S3 Fe2 S1 104.30(10) . . ?
S3 Fe2 S4 102.98(10) . . ?
S4 Fe2 I2 115.16(8) . . ?
S4 Fe2 Fe1 100.15(8) . . ?
S4 Fe2 Fe3 52.33(7) . . ?
S4 Fe2 Fe4 53.24(7) . . ?
S4 Fe2 S1 104.70(9) . . ?
I4 Fe3 Fe1 138.25(7) . . ?
I4 Fe3 Fe2 145.89(7) . . ?
I4 Fe3 Fe4 149.01(6) . . ?
Fe1 Fe3 Fe2 59.95(5) . . ?
Fe1 Fe3 Fe4 60.58(5) . . ?
Fe2 Fe3 Fe4 59.88(4) . . ?
S2 Fe3 I4 113.35(9) . . ?
S2 Fe3 Fe1 53.74(7) . . ?
S2 Fe3 Fe2 100.24(8) . . ?
S2 Fe3 Fe4 52.14(7) . . ?
S3 Fe3 I4 109.95(8) . . ?
S3 Fe3 Fe1 53.92(7) . . ?
S3 Fe3 Fe2 51.86(7) . . ?
S3 Fe3 Fe4 100.84(8) . . ?
S3 Fe3 S2 106.27(10) . . ?
S4 Fe3 I4 120.19(8) . . ?
S4 Fe3 Fe1 101.49(8) . . ?
S4 Fe3 Fe2 53.31(7) . . ?
S4 Fe3 Fe4 53.31(7) . . ?
S4 Fe3 S2 103.22(10) . . ?
S4 Fe3 S3 102.54(10) . . ?
I3 Fe4 Fe1 150.33(6) . . ?
I3 Fe4 Fe2 140.16(7) . . ?
I3 Fe4 Fe3 144.39(6) . . ?
Fe1 Fe4 Fe3 58.82(4) . . ?
Fe2 Fe4 Fe1 59.38(5) . . ?
Fe2 Fe4 Fe3 59.92(4) . . ?
S1 Fe4 I3 115.46(8) . . ?
S1 Fe4 Fe1 52.15(7) . . ?
S1 Fe4 Fe2 53.23(7) . . ?
S1 Fe4 Fe3 99.82(7) . . ?
S1 Fe4 S4 104.84(10) . . ?
S2 Fe4 I3 118.46(8) . . ?
S2 Fe4 Fe1 53.25(7) . . ?
S2 Fe4 Fe2 101.26(8) . . ?
S2 Fe4 Fe3 53.40(7) . . ?
S2 Fe4 S1 102.78(10) . . ?
S2 Fe4 S4 103.34(10) . . ?
S4 Fe4 I3 110.46(8) . . ?
S4 Fe4 Fe1 99.16(7) . . ?
S4 Fe4 Fe2 53.07(7) . . ?
S4 Fe4 Fe3 52.18(7) . . ?
Fe1 S1 Fe2 73.67(8) . . ?
Fe1 S1 Fe4 74.79(8) . . ?
Fe4 S1 Fe2 73.85(8) . . ?
Fe1 S2 Fe3 72.31(8) . . ?
Fe4 S2 Fe1 74.56(8) . . ?
Fe4 S2 Fe3 74.45(9) . . ?
Fe2 S3 Fe1 73.91(8) . . ?
Fe2 S3 Fe3 74.83(8) . . ?
Fe3 S3 Fe1 72.51(8) . . ?
Fe2 S4 Fe4 73.68(8) . . ?
Fe3 S4 Fe2 74.37(8) . . ?
Fe3 S4 Fe4 74.51(8) . . ?
C8 N1 C7 111.3(9) . . ?
C8 N1 C10 109.7(12) . . ?
C9 N1 C7 111.0(9) . . ?
C9 N1 C8 109.0(10) . . ?
C9 N1 C10 108.3(11) . . ?
C10 N1 C7 107.5(10) . . ?
C2 C1 H1 119.5 . . ?
C6 C1 H1 119.5 . . ?
C6 C1 C2 120.9(11) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.3(14) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 H3 119.5 . . ?
C4 C3 C2 121.1(15) . . ?
C4 C3 H3 119.5 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 119.9(14) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.2 . . ?
C6 C5 C4 119.5(13) . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 119.2(11) . . ?
C1 C6 C7 122.2(9) . . ?
C5 C6 C7 118.5(10) . . ?
N1 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
C6 C7 N1 116.1(8) . . ?
C6 C7 H7A 108.3 . . ?
C6 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 N2 C16 110.4(8) . . ?
C19 N2 C16 107.2(9) . . ?
C19 N2 C18 109.1(11) . . ?
C20 N2 C16 111.3(9) . . ?
C20 N2 C18 109.1(11) . . ?
C20 N2 C19 109.7(10) . . ?
C12 C11 H11 119.9 . . ?
C12 C11 C17 120.3(11) . . ?
C17 C11 H11 119.9 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.0(12) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 119.6 . . ?
C14 C13 C12 120.7(11) . . ?
C14 C13 H13 119.6 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.5(12) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.9 . . ?
C17 C15 C14 120.3(11) . . ?
C17 C15 H15 119.9 . . ?
N2 C16 H16A 108.7 . . ?
N2 C16 H16B 108.7 . . ?
H16A C16 H16B 107.6 . . ?
C17 C16 N2 114.2(8) . . ?
C17 C16 H16A 108.7 . . ?
C17 C16 H16B 108.7 . . ?
C11 C17 C16 120.7(9) . . ?
C15 C17 C11 119.1(9) . . ?
C15 C17 C16 120.1(9) . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_compound_source        
'slow diffusion of diethyl ether into MeCN solutions'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_exp_3321
_database_code_depnum_ccdc_archive 'CCDC 2048376'
loop_
_audit_author_name
_audit_author_address
'Florencia Di Salvo'
;University of Buenos Aires
Argentina
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT341_exp_3321            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.007 Ang.  
RESPONSE: The bond precision achieved during the experiment was enough to 
obtain a fully resolved structure correctly with high quality data and good 
statistic scores for all parameters. Therefore, no further bond precision is needed
and this value could be considered as acceptable.
;
_vrf_PLAT910_exp_3321            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         10 Note  
RESPONSE: It is possible that the equipment blocked the 11 low angle 
reflections noted by checkCIF.
;
# end Validation Reply Form
_audit_creation_date             2022-09-14
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br2 Cl2 Fe4 S4, 2(C10 H16 N)'
_chemical_formula_sum            'C20 H32 Br2 Cl2 Fe4 N2 S4'
_chemical_formula_weight         882.83
_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'
Br Br -0.2901 2.4595 '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'
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'

_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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                   12.79122(18)
_cell_length_b                   14.6187(2)
_cell_length_c                   17.1838(2)
_cell_angle_alpha                90
_cell_angle_beta                 94.8717(13)
_cell_angle_gamma                90
_cell_volume                     3201.61(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10081
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      4.2500
_cell_measurement_theta_min      28.5060
_shelx_estimated_absorpt_T_max   0.946
_shelx_estimated_absorpt_T_min   0.655
_exptl_absorpt_coefficient_mu    4.714
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.70921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.832
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.098
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.012
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0354
_diffrn_reflns_av_unetI/netI     0.0405
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.910
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24700
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.510
_diffrn_reflns_theta_min         3.821
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.1158
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.897
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.819
_reflns_number_gt                6888
_reflns_number_total             7728
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.078
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.019(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     374
_refine_ls_number_reflns         7728
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_gt           0.0288
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0198P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0484
_refine_ls_wR_factor_ref         0.0510
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.019(9)
 -0.019(9)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Others
 1*[Sof(Br2)]+1*[Sof(Br1)]+1*[Sof(Br4)]+1*[Sof(Br3)]=2 with esd of 0
 1*[Sof(Cl2)]+1*[Sof(Cl1)]+1*[Sof(Cl4)]+1*[Sof(Cl3)]=2 with esd of 0
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C18(H18A,H18B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), 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
Br1 Br 0.7913(4) 0.7991(4) 0.2785(3) 0.0383(8) Uani 0.538(2) 1 d . . P . .
Br2 Br 0.4512(2) 0.5699(2) 0.43951(11) 0.0317(6) Uani 0.724(2) 1 d . . P . .
Br3 Br 0.6477(7) 0.9701(5) 0.6037(5) 0.0342(10) Uani 0.424(2) 1 d . . P . .
Br4 Br 0.9224(8) 0.6252(5) 0.6323(6) 0.0343(14) Uani 0.313(2) 1 d . . P . .
Fe1 Fe 0.74302(6) 0.76600(4) 0.40267(4) 0.02390(14) Uani 1 1 d . . . . .
Fe2 Fe 0.59057(6) 0.67012(4) 0.47355(4) 0.02329(14) Uani 1 1 d . . . . .
Fe3 Fe 0.66564(6) 0.83467(4) 0.53443(4) 0.02311(14) Uani 1 1 d . . . . .
Fe4 Fe 0.79127(6) 0.68439(4) 0.54538(4) 0.02343(14) Uani 1 1 d . . . . .
Cl1 Cl 0.7967(12) 0.7912(12) 0.2858(9) 0.050(3) Uani 0.466(4) 1 d . . P . .
Cl2 Cl 0.4468(16) 0.5754(16) 0.4401(11) 0.052(6) Uani 0.290(4) 1 d . . P . .
Cl3 Cl 0.6384(13) 0.9593(10) 0.6037(9) 0.037(2) Uani 0.558(4) 1 d . . P . .
Cl4 Cl 0.9190(9) 0.6262(7) 0.6240(7) 0.043(2) Uani 0.686(4) 1 d . . P . .
S1 S 0.74445(9) 0.61261(8) 0.43234(7) 0.0291(3) Uani 1 1 d . . . . .
S2 S 0.57403(9) 0.81330(8) 0.41833(7) 0.0264(2) Uani 1 1 d . . . . .
S3 S 0.63412(9) 0.70150(8) 0.60050(7) 0.0255(2) Uani 1 1 d . . . . .
S4 S 0.83774(9) 0.82750(7) 0.50472(7) 0.0246(2) Uani 1 1 d . . . . .
N1 N 0.5374(3) 0.4402(3) 0.6956(2) 0.0297(9) Uani 1 1 d . . . . .
C1 C 0.6633(4) 0.3728(3) 0.6031(2) 0.0278(10) Uani 1 1 d . . . . .
C2 C 0.6498(4) 0.2807(3) 0.5865(2) 0.0321(11) Uani 1 1 d . . . . .
H2 H 0.581409 0.254917 0.583566 0.035(13) Uiso 1 1 calc R . . . .
C3 C 0.7348(4) 0.2261(4) 0.5743(3) 0.0418(13) Uani 1 1 d . . . . .
H3 H 0.725422 0.162587 0.564209 0.042(15) Uiso 1 1 calc R . . . .
C4 C 0.8334(5) 0.2644(5) 0.5769(3) 0.0520(16) Uani 1 1 d . . . . .
H4 H 0.891732 0.227036 0.567536 0.060(18) Uiso 1 1 calc R . . . .
C5 C 0.8487(4) 0.3552(5) 0.5927(3) 0.0499(15) Uani 1 1 d . . . . .
H5 H 0.917132 0.380845 0.594657 0.060 Uiso 1 1 calc R U . . .
C6 C 0.7634(4) 0.4093(4) 0.6058(3) 0.0391(13) Uani 1 1 d . . . . .
H6 H 0.773579 0.472475 0.616802 0.047 Uiso 1 1 calc R U . . .
C7 C 0.5710(4) 0.4339(3) 0.6125(2) 0.0306(11) Uani 1 1 d . . . . .
H7A H 0.510755 0.411432 0.577693 0.048(15) Uiso 1 1 calc R . . . .
H7B H 0.588148 0.496132 0.594814 0.047(15) Uiso 1 1 calc R . . . .
C8 C 0.6231(4) 0.4787(4) 0.7499(3) 0.0402(13) Uani 1 1 d . . . . .
H8A H 0.645465 0.537685 0.729822 0.050(16) Uiso 1 1 calc R . . . .
H8B H 0.682719 0.436349 0.754034 0.046(15) Uiso 1 1 calc R . . . .
H8C H 0.597664 0.487485 0.801582 0.045(15) Uiso 1 1 calc R . . . .
C9 C 0.4448(5) 0.5037(5) 0.6940(4) 0.0541(15) Uani 1 1 d . . . . .
H9A H 0.387475 0.479253 0.658582 0.08(2) Uiso 1 1 calc R . . . .
H9B H 0.465106 0.564111 0.675594 0.07(2) Uiso 1 1 calc R . . . .
H9C H 0.421616 0.509190 0.746668 0.08(2) Uiso 1 1 calc R . . . .
C10 C 0.5072(4) 0.3484(3) 0.7245(3) 0.0393(12) Uani 1 1 d . . . . .
H10A H 0.449926 0.323326 0.689380 0.059 Uiso 1 1 calc R U . . .
H10B H 0.484165 0.354412 0.777154 0.059 Uiso 1 1 calc R U . . .
H10C H 0.567853 0.307280 0.725763 0.059 Uiso 1 1 calc R U . . .
N2 N 0.5632(3) 0.0838(2) 0.3297(2) 0.0262(8) Uani 1 1 d . . . . .
C12 C 0.7365(3) 0.2482(3) 0.2942(3) 0.0277(10) Uani 1 1 d . . . . .
H12 H 0.757548 0.206110 0.256405 0.033 Uiso 1 1 calc R U . . .
C13 C 0.8076(4) 0.3116(3) 0.3260(3) 0.0341(11) Uani 1 1 d . . . . .
H13 H 0.877153 0.313010 0.310523 0.041 Uiso 1 1 calc R U . . .
C14 C 0.7767(4) 0.3731(3) 0.3806(3) 0.0347(12) Uani 1 1 d . . . . .
H14 H 0.825775 0.415701 0.404116 0.042 Uiso 1 1 calc R U . . .
C15 C 0.6754(4) 0.3728(3) 0.4009(3) 0.0322(11) Uani 1 1 d . . . . .
H15 H 0.653946 0.416876 0.436930 0.039 Uiso 1 1 calc R U . . .
C16 C 0.6041(4) 0.3088(3) 0.3694(2) 0.0272(10) Uani 1 1 d . . . . .
H16 H 0.534184 0.308576 0.384167 0.033 Uiso 1 1 calc R U . . .
C17 C 0.6352(3) 0.2448(3) 0.3162(2) 0.0230(9) Uani 1 1 d . . . . .
C18 C 0.5597(4) 0.1725(3) 0.2827(3) 0.0256(10) Uani 1 1 d . . . . .
H18A H 0.576015 0.158582 0.228699 0.018(11) Uiso 1 1 calc R . . . .
H18B H 0.487570 0.197519 0.280146 0.026(12) Uiso 1 1 calc R . . . .
C19 C 0.6690(4) 0.0393(3) 0.3297(3) 0.0402(13) Uani 1 1 d . . . . .
H19A H 0.684630 0.027571 0.275715 0.060 Uiso 1 1 calc R U . . .
H19B H 0.668709 -0.018697 0.358281 0.060 Uiso 1 1 calc R U . . .
H19C H 0.722550 0.079881 0.354935 0.060 Uiso 1 1 calc R U . . .
C20 C 0.4822(4) 0.0216(4) 0.2892(3) 0.0444(14) Uani 1 1 d . . . . .
H20A H 0.499264 0.010955 0.235432 0.041(14) Uiso 1 1 calc R . . . .
H20B H 0.412873 0.050257 0.288704 0.067(19) Uiso 1 1 calc R . . . .
H20C H 0.481730 -0.036813 0.317105 0.044(15) Uiso 1 1 calc R . . . .
C21 C 0.5387(4) 0.0993(4) 0.4113(3) 0.0391(12) Uani 1 1 d . . . . .
H21A H 0.593837 0.137019 0.438326 0.059 Uiso 1 1 calc R U . . .
H21B H 0.534993 0.040401 0.438124 0.059 Uiso 1 1 calc R U . . .
H21C H 0.471127 0.130850 0.411533 0.059 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 Fe1 2.322(5) . ?
Br2 Fe2 2.342(3) . ?
Br3 Fe3 2.332(8) . ?
Br4 Fe4 2.317(10) . ?
Fe1 Fe2 2.7666(8) . ?
Fe1 Fe3 2.7377(8) . ?
Fe1 Fe4 2.7499(8) . ?
Fe1 Cl1 2.208(15) . ?
Fe1 S1 2.2994(13) . ?
Fe1 S2 2.3069(13) . ?
Fe1 S4 2.2340(12) . ?
Fe2 Fe3 2.7627(8) . ?
Fe2 Fe4 2.7604(8) . ?
Fe2 Cl2 2.334(19) . ?
Fe2 S1 2.3064(12) . ?
Fe2 S2 2.3005(12) . ?
Fe2 S3 2.2524(12) . ?
Fe3 Fe4 2.7191(9) . ?
Fe3 Cl3 2.220(14) . ?
Fe3 S2 2.2480(13) . ?
Fe3 S3 2.3064(12) . ?
Fe3 S4 2.3041(12) . ?
Fe4 Cl4 2.201(11) . ?
Fe4 S1 2.2439(13) . ?
Fe4 S3 2.3074(13) . ?
Fe4 S4 2.2998(12) . ?
N1 C7 1.530(6) . ?
N1 C8 1.489(6) . ?
N1 C9 1.503(6) . ?
N1 C10 1.492(6) . ?
C1 C2 1.384(7) . ?
C1 C6 1.384(6) . ?
C1 C7 1.499(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.380(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.377(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.366(9) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(8) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N2 C18 1.527(6) . ?
N2 C19 1.502(6) . ?
N2 C20 1.504(6) . ?
N2 C21 1.479(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(6) . ?
C12 C17 1.381(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.370(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.384(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(6) . ?
C17 C18 1.511(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 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
Br1 Fe1 Fe2 139.68(12) . . ?
Br1 Fe1 Fe3 145.74(14) . . ?
Br1 Fe1 Fe4 148.54(15) . . ?
Fe3 Fe1 Fe2 60.25(2) . . ?
Fe3 Fe1 Fe4 59.41(2) . . ?
Fe4 Fe1 Fe2 60.05(2) . . ?
Cl1 Fe1 Br1 3.5(6) . . ?
Cl1 Fe1 Fe2 140.4(4) . . ?
Cl1 Fe1 Fe3 148.6(4) . . ?
Cl1 Fe1 Fe4 145.1(4) . . ?
Cl1 Fe1 S1 111.6(4) . . ?
Cl1 Fe1 S2 115.0(4) . . ?
Cl1 Fe1 S4 117.2(4) . . ?
S1 Fe1 Br1 114.17(13) . . ?
S1 Fe1 Fe2 53.20(3) . . ?
S1 Fe1 Fe3 99.83(4) . . ?
S1 Fe1 Fe4 51.84(3) . . ?
S1 Fe1 S2 104.85(5) . . ?
S2 Fe1 Br1 111.68(15) . . ?
S2 Fe1 Fe2 52.99(3) . . ?
S2 Fe1 Fe3 52.08(3) . . ?
S2 Fe1 Fe4 99.65(4) . . ?
S4 Fe1 Br1 117.95(12) . . ?
S4 Fe1 Fe2 102.35(4) . . ?
S4 Fe1 Fe3 54.08(3) . . ?
S4 Fe1 Fe4 53.76(3) . . ?
S4 Fe1 S1 102.99(5) . . ?
S4 Fe1 S2 103.82(5) . . ?
Br2 Fe2 Fe1 139.17(6) . . ?
Br2 Fe2 Fe3 150.65(9) . . ?
Br2 Fe2 Fe4 144.88(9) . . ?
Fe3 Fe2 Fe1 59.35(2) . . ?
Fe4 Fe2 Fe1 59.67(2) . . ?
Fe4 Fe2 Fe3 58.99(2) . . ?
Cl2 Fe2 Br2 2.4(7) . . ?
Cl2 Fe2 Fe1 139.6(5) . . ?
Cl2 Fe2 Fe3 148.3(6) . . ?
Cl2 Fe2 Fe4 146.9(6) . . ?
S1 Fe2 Br2 110.28(9) . . ?
S1 Fe2 Fe1 52.97(3) . . ?
S1 Fe2 Fe3 98.94(4) . . ?
S1 Fe2 Fe4 51.63(3) . . ?
S1 Fe2 Cl2 112.5(6) . . ?
S2 Fe2 Br2 115.12(9) . . ?
S2 Fe2 Fe1 53.20(3) . . ?
S2 Fe2 Fe3 51.74(3) . . ?
S2 Fe2 Fe4 99.51(4) . . ?
S2 Fe2 Cl2 113.3(5) . . ?
S2 Fe2 S1 104.84(5) . . ?
S3 Fe2 Br2 119.31(6) . . ?
S3 Fe2 Fe1 101.40(4) . . ?
S3 Fe2 Fe3 53.59(3) . . ?
S3 Fe2 Fe4 53.66(3) . . ?
S3 Fe2 Cl2 119.0(5) . . ?
S3 Fe2 S1 102.96(5) . . ?
S3 Fe2 S2 102.75(5) . . ?
Br3 Fe3 Fe1 142.3(2) . . ?
Br3 Fe3 Fe2 152.5(2) . . ?
Br3 Fe3 Fe4 137.2(2) . . ?
Fe1 Fe3 Fe2 60.39(2) . . ?
Fe4 Fe3 Fe1 60.52(2) . . ?
Fe4 Fe3 Fe2 60.46(2) . . ?
Cl3 Fe3 Br3 4.1(6) . . ?
Cl3 Fe3 Fe1 146.0(4) . . ?
Cl3 Fe3 Fe2 148.5(4) . . ?
Cl3 Fe3 Fe4 138.1(4) . . ?
Cl3 Fe3 S2 119.8(4) . . ?
Cl3 Fe3 S3 112.7(4) . . ?
Cl3 Fe3 S4 110.6(4) . . ?
S2 Fe3 Br3 120.3(2) . . ?
S2 Fe3 Fe1 54.05(3) . . ?
S2 Fe3 Fe2 53.47(3) . . ?
S2 Fe3 Fe4 102.10(4) . . ?
S2 Fe3 S3 102.70(5) . . ?
S2 Fe3 S4 103.46(5) . . ?
S3 Fe3 Br3 115.9(2) . . ?
S3 Fe3 Fe1 100.85(4) . . ?
S3 Fe3 Fe2 51.81(3) . . ?
S3 Fe3 Fe4 53.91(3) . . ?
S4 Fe3 Br3 106.8(2) . . ?
S4 Fe3 Fe1 51.73(3) . . ?
S4 Fe3 Fe2 100.62(4) . . ?
S4 Fe3 Fe4 53.73(3) . . ?
S4 Fe3 S3 106.31(4) . . ?
Br4 Fe4 Fe1 146.3(3) . . ?
Br4 Fe4 Fe2 148.7(2) . . ?
Br4 Fe4 Fe3 137.5(2) . . ?
Fe1 Fe4 Fe2 60.28(2) . . ?
Fe3 Fe4 Fe1 60.07(2) . . ?
Fe3 Fe4 Fe2 60.55(2) . . ?
Cl4 Fe4 Br4 2.3(6) . . ?
Cl4 Fe4 Fe1 144.5(3) . . ?
Cl4 Fe4 Fe2 149.2(3) . . ?
Cl4 Fe4 Fe3 139.3(3) . . ?
Cl4 Fe4 S1 118.7(3) . . ?
Cl4 Fe4 S3 114.7(3) . . ?
Cl4 Fe4 S4 109.9(3) . . ?
S1 Fe4 Br4 120.6(2) . . ?
S1 Fe4 Fe1 53.68(4) . . ?
S1 Fe4 Fe2 53.69(3) . . ?
S1 Fe4 Fe3 101.84(4) . . ?
S1 Fe4 S3 103.19(5) . . ?
S1 Fe4 S4 102.66(5) . . ?
S3 Fe4 Br4 112.6(3) . . ?
S3 Fe4 Fe1 100.47(4) . . ?
S3 Fe4 Fe2 51.84(3) . . ?
S3 Fe4 Fe3 53.87(3) . . ?
S4 Fe4 Br4 110.1(2) . . ?
S4 Fe4 Fe1 51.58(3) . . ?
S4 Fe4 Fe2 100.80(4) . . ?
S4 Fe4 Fe3 53.87(3) . . ?
S4 Fe4 S3 106.43(5) . . ?
Fe1 S1 Fe2 73.84(4) . . ?
Fe4 S1 Fe1 74.48(4) . . ?
Fe4 S1 Fe2 74.68(4) . . ?
Fe2 S2 Fe1 73.81(4) . . ?
Fe3 S2 Fe1 73.88(4) . . ?
Fe3 S2 Fe2 74.79(4) . . ?
Fe2 S3 Fe3 74.59(4) . . ?
Fe2 S3 Fe4 74.50(4) . . ?
Fe3 S3 Fe4 72.22(4) . . ?
Fe1 S4 Fe3 74.19(4) . . ?
Fe1 S4 Fe4 74.66(4) . . ?
Fe4 S4 Fe3 72.40(4) . . ?
C8 N1 C7 111.0(4) . . ?
C8 N1 C9 108.4(4) . . ?
C8 N1 C10 109.2(4) . . ?
C9 N1 C7 107.7(4) . . ?
C10 N1 C7 110.9(3) . . ?
C10 N1 C9 109.7(4) . . ?
C2 C1 C6 118.7(5) . . ?
C2 C1 C7 121.1(4) . . ?
C6 C1 C7 120.1(5) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.3 . . ?
C4 C3 C2 119.4(6) . . ?
C4 C3 H3 120.3 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(6) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 119.1(5) . . ?
C6 C5 H5 120.5 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 121.1(5) . . ?
C5 C6 H6 119.5 . . ?
N1 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C1 C7 N1 115.0(4) . . ?
C1 C7 H7A 108.5 . . ?
C1 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 N2 C18 110.7(3) . . ?
C19 N2 C20 108.8(4) . . ?
C20 N2 C18 106.3(3) . . ?
C21 N2 C18 111.9(4) . . ?
C21 N2 C19 109.3(4) . . ?
C21 N2 C20 109.8(4) . . ?
C13 C12 H12 119.4 . . ?
C13 C12 C17 121.2(4) . . ?
C17 C12 H12 119.4 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(5) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(4) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.7 . . ?
C14 C15 C16 120.6(4) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(4) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 C16 118.9(4) . . ?
C12 C17 C18 120.3(4) . . ?
C16 C17 C18 120.8(4) . . ?
N2 C18 H18A 108.8 . . ?
N2 C18 H18B 108.8 . . ?
C17 C18 N2 113.8(3) . . ?
C17 C18 H18A 108.8 . . ?
C17 C18 H18B 108.8 . . ?
H18A C18 H18B 107.7 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
N2 C21 H21A 109.5 . . ?
N2 C21 H21B 109.5 . . ?
N2 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 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
C1 C2 C3 C4 -1.5(7) . . . . ?
C2 C1 C6 C5 -0.3(7) . . . . ?
C2 C1 C7 N1 89.4(5) . . . . ?
C2 C3 C4 C5 1.2(8) . . . . ?
C3 C4 C5 C6 -0.4(8) . . . . ?
C4 C5 C6 C1 0.0(8) . . . . ?
C6 C1 C2 C3 1.1(7) . . . . ?
C6 C1 C7 N1 -94.8(5) . . . . ?
C7 C1 C2 C3 176.9(4) . . . . ?
C7 C1 C6 C5 -176.2(4) . . . . ?
C8 N1 C7 C1 61.5(5) . . . . ?
C9 N1 C7 C1 180.0(4) . . . . ?
C10 N1 C7 C1 -60.1(5) . . . . ?
C12 C13 C14 C15 -2.1(7) . . . . ?
C12 C17 C18 N2 89.0(5) . . . . ?
C13 C12 C17 C16 2.2(6) . . . . ?
C13 C12 C17 C18 -177.8(4) . . . . ?
C13 C14 C15 C16 2.6(7) . . . . ?
C14 C15 C16 C17 -0.6(7) . . . . ?
C15 C16 C17 C12 -1.8(6) . . . . ?
C15 C16 C17 C18 178.3(4) . . . . ?
C16 C17 C18 N2 -91.0(5) . . . . ?
C17 C12 C13 C14 -0.3(7) . . . . ?
C19 N2 C18 C17 -63.2(5) . . . . ?
C20 N2 C18 C17 178.8(4) . . . . ?
C21 N2 C18 C17 58.9(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.019(9)
2 -0.019(9)

_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_exp_3083
_database_code_depnum_ccdc_archive 'CCDC 2048954'
loop_
_audit_author_name
_audit_author_address
'Andreas Schuren Benjamin Ridgway Florencia Di Salvo'
;INQUIMAE CONICET, FCEN, University of Buenos Aires, Buenos Aires
Argentina
;
_audit_update_record             
;
2020-12-08 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT342_exp_3083            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02329 Ang.  
RESPONSE: The bond precision achieved during the experiment was enough to 
obtain a fully resolved structure correctly with high quality data and good 
statistic scores for all parameters. Therefore, no further bond precision is needed
and this value could be considered as acceptable. Besides is associated with a cation
moiety which identity is confirmed by another experimental techniques.
;
_vrf_PLAT077_exp_3083            
;
PROBLEM: Unitcell Contains Non-integer Number of Atoms ..     Please Check 
RESPONSE: The unit cell contains a non-integer
number of atoms because we believe that the crystals
are made of a statistical mixture of substituted halides. Model that resulted to
be the most adequate to treat the disorder.
;
_vrf_PLAT234_exp_3083            
;
PROBLEM: Large Hirshfeld Difference C1       --C7       .       0.16 Ang.  
RESPONSE: These atoms belong to the cation moiety which identity is 
confirmed by another experimental techniques. Tacking that into account, 
and since the displacement is not so large, we decided not to model the disorder.
;
_vrf_PLAT242_exp_3083            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: the identity of the counterion is confirmed by spectroscopic data so,
the assignement of atoms N1 and N2 is correct
;
_vrf_PLAT910_exp_3083            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         10 Note  
RESPONSE: It is possible that the equipment blocked the 11 low angle 
reflections noted by checkCIF.
;
# end Validation Reply Form

_audit_creation_date             2020-12-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Cl1.65 Fe4 I2.35 S4, 2(C10 H16 N)'
_chemical_formula_sum            'C20 H32 Cl1.65 Fe4 I2.35 N2 S4'
_chemical_formula_weight         1008.59
_chemical_absolute_configuration ad
_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'
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'
I I -0.4742 1.8119 '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'

_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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                   13.1754(3)
_cell_length_b                   14.7340(4)
_cell_length_c                   17.5672(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.3025(19)
_cell_angle_gamma                90
_cell_volume                     3389.65(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5845
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      23.1620
_cell_measurement_theta_min      4.0730
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coeffI3ient_mu    4.206
_exptl_absorpt_coefficient_mu    4.206
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88048
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Fe4  1 2013,16:14:44)
EmpirI3al absorption correction using spherI3al harmonI3s,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    1.976
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1946
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0810
_diffrn_reflns_av_unetI/netI     0.0810
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25715
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.864
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.491
_diffrn_reflns_theta_min         3.679
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.1158
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_reflns_Friedel_coverage         0.883
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.811
_reflns_number_gt                5001
_reflns_number_total             8159
_reflns_specI1l_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistI3s and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divI4ed by the number that would be
 possI2le theoretI3ally, ignoring centrI3 projections and
 systematI3 absences.
;
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Fe4  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Fe4  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Fe4  1 2013,16:14:44)
;
_computing_molecular_graphI3s    'ShelXle C. B. Hubschle (Rev 749 ,2011)'
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.544
_refine_diff_density_min         -0.720
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.05(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     344
_refine_ls_number_reflns         8159
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0493
_refine_ls_restrained_S_all      1.036
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0430P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0982
_refine_ls_wR_factor_ref         0.1275
_refine_special_details          'Refined as a 2-component inversion twin.,Twin'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.05(4)
 -0.05(4)
2. 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
3. Others
 Sof(Cl3)=1-FVAR(1)
 Sof(I3)=FVAR(1)
 Sof(Cl4)=1-FVAR(2)
 Sof(I4)=FVAR(2)
 Sof(Cl2)=1-FVAR(3)
 Sof(I2)=FVAR(3)
4.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C17(H17A,H17B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
4.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I1 I 0.49347(8) 0.06458(7) 0.56667(6) 0.0716(3) Uani 1 1 d . . . . .
I2 I 0.8413(3) 0.3122(3) 0.41138(19) 0.0731(12) Uani 0.753(7) 1 d . . P A 1
I3 I 0.961(3) 0.1251(15) 0.770(3) 0.075(6) Uani 0.139(7) 1 d . . P B 1
I4 I 0.6889(8) 0.4715(7) 0.7358(6) 0.094(3) Uani 0.455(8) 1 d . . P C 1
Fe1 Fe 0.64225(14) 0.17189(12) 0.60401(10) 0.0492(4) Uani 1 1 d . . . . .
Fe2 Fe 0.78888(14) 0.26837(13) 0.53854(11) 0.0510(5) Uani 1 1 d . . . . .
Fe3 Fe 0.83773(14) 0.18576(12) 0.67879(11) 0.0525(5) Uani 1 1 d . . . . .
Fe4 Fe 0.71387(15) 0.33438(13) 0.66661(11) 0.0528(5) Uani 1 1 d . . . . .
Cl2 Cl 0.845(3) 0.284(3) 0.408(3) 0.069(13) Uani 0.247(7) 1 d . . P A 2
Cl3 Cl 0.9681(17) 0.1258(13) 0.7541(14) 0.102(8) Uani 0.861(7) 1 d . . P B 2
Cl4 Cl 0.702(2) 0.4878(19) 0.7332(16) 0.060(4) Uani 0.545(8) 1 d . . P C 2
S1 S 0.7911(2) 0.1161(2) 0.5653(2) 0.0579(8) Uani 1 1 d . . . . .
S2 S 0.6244(2) 0.3133(2) 0.55011(19) 0.0568(9) Uani 1 1 d . . . . .
S3 S 0.6847(3) 0.2018(2) 0.72976(18) 0.0553(8) Uani 1 1 d . . . . .
S4 S 0.8810(2) 0.3280(2) 0.6416(2) 0.0567(9) Uani 1 1 d . . . . .
N1 N 0.0949(8) 0.5665(8) 0.3230(6) 0.058(3) Uani 1 1 d . . . . .
C1 C 0.2139(9) 0.6286(10) 0.2313(7) 0.054(3) Uani 1 1 d . . . . .
C2 C 0.3113(12) 0.5901(13) 0.2359(8) 0.079(5) Uani 1 1 d . . . . .
H2 H 0.320691 0.529261 0.248798 0.095 Uiso 1 1 calc R . . . .
C3 C 0.3951(13) 0.644(2) 0.2208(10) 0.112(8) Uani 1 1 d . . . . .
H3 H 0.459288 0.616882 0.222518 0.134 Uiso 1 1 calc R . . . .
C4 C 0.3852(18) 0.733(2) 0.2041(12) 0.118(8) Uani 1 1 d . . . . .
H4 H 0.441442 0.767194 0.194546 0.142 Uiso 1 1 calc R . . . .
C5 C 0.2871(18) 0.7721(15) 0.2013(9) 0.096(6) Uani 1 1 d . . . . .
H5 H 0.278596 0.833663 0.190654 0.116 Uiso 1 1 calc R . . . .
C6 C 0.2028(13) 0.7188(13) 0.2145(8) 0.076(4) Uani 1 1 d . . . . .
H6 H 0.138360 0.745221 0.211752 0.091 Uiso 1 1 calc R . . . .
C7 C 0.1253(11) 0.5733(11) 0.2406(7) 0.069(4) Uani 1 1 d . . . . .
H7A H 0.137937 0.512467 0.222803 0.083 Uiso 1 1 calc R . . . .
H7B H 0.067629 0.597527 0.207812 0.083 Uiso 1 1 calc R . . . .
C8 C 0.0680(13) 0.6555(12) 0.3515(10) 0.085(5) Uani 1 1 d . . . . .
H8A H 0.124241 0.696521 0.349191 0.128 Uiso 1 1 calc GR . . . .
H8B H 0.053029 0.650006 0.403522 0.128 Uiso 1 1 calc GR . . . .
H8C H 0.009133 0.678533 0.320408 0.128 Uiso 1 1 calc GR . . . .
C9 C 0.1809(12) 0.5285(13) 0.3749(9) 0.087(5) Uani 1 1 d . . . . .
H9A H 0.198102 0.469445 0.357117 0.131 Uiso 1 1 calc GR . . . .
H9B H 0.161021 0.523557 0.425755 0.131 Uiso 1 1 calc GR . . . .
H9C H 0.239026 0.567803 0.375566 0.131 Uiso 1 1 calc GR . . . .
C10 C 0.0060(14) 0.5023(16) 0.3202(11) 0.102(6) Uani 1 1 d . . . . .
H10A H -0.053458 0.530663 0.293958 0.153 Uiso 1 1 calc GR . . . .
H10B H -0.006849 0.487140 0.371441 0.153 Uiso 1 1 calc GR . . . .
H10C H 0.021451 0.448048 0.293500 0.153 Uiso 1 1 calc GR . . . .
N2 N 0.6068(8) 0.5906(8) 0.4598(7) 0.064(3) Uani 1 1 d . . . . .
C11 C 0.6838(9) 0.7464(9) 0.4459(6) 0.051(3) Uani 1 1 d . . . . .
C12 C 0.7820(11) 0.7459(10) 0.4264(8) 0.063(4) Uani 1 1 d . . . . .
H12 H 0.799825 0.703009 0.391381 0.076 Uiso 1 1 calc R . . . .
C13 C 0.8555(13) 0.8070(13) 0.4573(10) 0.083(5) Uani 1 1 d . . . . .
H13 H 0.922235 0.805343 0.444680 0.100 Uiso 1 1 calc R . . . .
C14 C 0.8237(13) 0.8710(12) 0.5082(9) 0.081(5) Uani 1 1 d . . . . .
H14 H 0.870510 0.913546 0.529756 0.097 Uiso 1 1 calc R . . . .
C15 C 0.7261(13) 0.8733(11) 0.5273(8) 0.069(4) Uani 1 1 d . . . . .
H15 H 0.707375 0.916472 0.561743 0.083 Uiso 1 1 calc R . . . .
C16 C 0.6562(12) 0.8121(10) 0.4959(8) 0.061(3) Uani 1 1 d . . . . .
H16 H 0.589389 0.814535 0.508186 0.073 Uiso 1 1 calc R . . . .
C17 C 0.6099(10) 0.6752(9) 0.4134(8) 0.056(3) Uani 1 1 d . . . . .
H17A H 0.542046 0.701503 0.407130 0.067 Uiso 1 1 calc R . . . .
H17B H 0.627103 0.658874 0.362880 0.067 Uiso 1 1 calc R . . . .
C18 C 0.5766(13) 0.6078(13) 0.5389(9) 0.088(5) Uani 1 1 d . . . . .
H18A H 0.509567 0.634110 0.534860 0.132 Uiso 1 1 calc GR . . . .
H18B H 0.624579 0.648845 0.565773 0.132 Uiso 1 1 calc GR . . . .
H18C H 0.576514 0.551554 0.566419 0.132 Uiso 1 1 calc GR . . . .
C19 C 0.7071(12) 0.5426(12) 0.4679(11) 0.092(6) Uani 1 1 d . . . . .
H19A H 0.723761 0.524464 0.418302 0.138 Uiso 1 1 calc GR . . . .
H19B H 0.703045 0.489945 0.499583 0.138 Uiso 1 1 calc GR . . . .
H19C H 0.759098 0.582657 0.491122 0.138 Uiso 1 1 calc GR . . . .
C20 C 0.5277(13) 0.5284(13) 0.4193(11) 0.098(6) Uani 1 1 d . . . . .
H20A H 0.462826 0.558658 0.413018 0.147 Uiso 1 1 calc GR . . . .
H20B H 0.522651 0.474330 0.449122 0.147 Uiso 1 1 calc GR . . . .
H20C H 0.547333 0.512603 0.369948 0.147 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Fe1 2.5476(19) . ?
I2 Fe2 2.495(4) . ?
I3 Fe3 2.34(3) . ?
I4 Fe4 2.399(11) . ?
Fe1 Fe2 2.750(2) . ?
Fe1 Fe3 2.767(2) . ?
Fe1 Fe4 2.758(3) . ?
Fe1 S1 2.297(4) . ?
Fe1 S2 2.289(4) . ?
Fe1 S3 2.262(3) . ?
Fe2 Fe3 2.760(2) . ?
Fe2 Fe4 2.734(3) . ?
Fe2 Cl2 2.50(5) . ?
Fe2 S1 2.292(4) . ?
Fe2 S2 2.296(4) . ?
Fe2 S4 2.245(4) . ?
Fe3 Fe4 2.725(3) . ?
Fe3 Cl3 2.23(2) . ?
Fe3 S1 2.267(4) . ?
Fe3 S3 2.306(4) . ?
Fe3 S4 2.286(4) . ?
Fe4 Cl4 2.56(3) . ?
Fe4 S2 2.268(4) . ?
Fe4 S3 2.299(4) . ?
Fe4 S4 2.295(4) . ?
N1 C7 1.545(17) . ?
N1 C8 1.461(19) . ?
N1 C9 1.484(16) . ?
N1 C10 1.50(2) . ?
C1 C2 1.398(18) . ?
C1 C6 1.37(2) . ?
C1 C7 1.45(2) . ?
C2 H2 0.9300 . ?
C2 C3 1.41(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.35(3) . ?
C4 H4 0.9300 . ?
C4 C5 1.41(3) . ?
C5 H5 0.9300 . ?
C5 C6 1.40(3) . ?
C6 H6 0.9300 . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N2 C17 1.493(16) . ?
N2 C18 1.509(18) . ?
N2 C19 1.491(18) . ?
N2 C20 1.506(17) . ?
C11 C12 1.374(17) . ?
C11 C16 1.382(18) . ?
C11 C17 1.500(18) . ?
C12 H12 0.9300 . ?
C12 C13 1.39(2) . ?
C13 H13 0.9300 . ?
C13 C14 1.40(2) . ?
C14 H14 0.9300 . ?
C14 C15 1.36(2) . ?
C15 H15 0.9300 . ?
C15 C16 1.36(2) . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
I1 Fe1 Fe2 140.27(8) . . ?
I1 Fe1 Fe3 144.86(9) . . ?
I1 Fe1 Fe4 149.48(9) . . ?
Fe2 Fe1 Fe3 60.03(6) . . ?
Fe2 Fe1 Fe4 59.51(7) . . ?
Fe4 Fe1 Fe3 59.11(6) . . ?
S1 Fe1 I1 111.06(11) . . ?
S1 Fe1 Fe2 53.09(10) . . ?
S1 Fe1 Fe3 52.19(10) . . ?
S1 Fe1 Fe4 99.38(11) . . ?
S2 Fe1 I1 114.65(11) . . ?
S2 Fe1 Fe2 53.24(10) . . ?
S2 Fe1 Fe3 100.19(11) . . ?
S2 Fe1 Fe4 52.42(10) . . ?
S2 Fe1 S1 104.78(14) . . ?
S3 Fe1 I1 118.24(11) . . ?
S3 Fe1 Fe2 101.42(11) . . ?
S3 Fe1 Fe3 53.45(10) . . ?
S3 Fe1 Fe4 53.43(10) . . ?
S3 Fe1 S1 103.39(14) . . ?
S3 Fe1 S2 103.28(14) . . ?
I2 Fe2 Fe1 141.68(13) . . ?
I2 Fe2 Fe3 148.56(14) . . ?
I2 Fe2 Fe4 143.66(14) . . ?
Fe1 Fe2 Fe3 60.29(6) . . ?
Fe4 Fe2 Fe1 60.38(7) . . ?
Fe4 Fe2 Fe3 59.48(7) . . ?
Cl2 Fe2 Fe1 136.3(9) . . ?
Cl2 Fe2 Fe3 142.8(10) . . ?
Cl2 Fe2 Fe4 153.4(10) . . ?
S1 Fe2 I2 116.00(15) . . ?
S1 Fe2 Fe1 53.27(10) . . ?
S1 Fe2 Fe3 52.34(10) . . ?
S1 Fe2 Fe4 100.22(11) . . ?
S1 Fe2 Cl2 106.2(10) . . ?
S1 Fe2 S2 104.76(14) . . ?
S2 Fe2 I2 111.19(16) . . ?
S2 Fe2 Fe1 53.04(10) . . ?
S2 Fe2 Fe3 100.25(11) . . ?
S2 Fe2 Fe4 52.74(10) . . ?
S2 Fe2 Cl2 115.6(10) . . ?
S4 Fe2 I2 116.26(15) . . ?
S4 Fe2 Fe1 101.98(11) . . ?
S4 Fe2 Fe3 53.14(10) . . ?
S4 Fe2 Fe4 53.81(10) . . ?
S4 Fe2 Cl2 121.2(9) . . ?
S4 Fe2 S1 102.96(14) . . ?
S4 Fe2 S2 104.36(15) . . ?
I3 Fe3 Fe1 147.2(9) . . ?
I3 Fe3 Fe2 149.2(12) . . ?
I3 Fe3 Fe4 136.7(8) . . ?
Fe2 Fe3 Fe1 59.68(6) . . ?
Fe4 Fe3 Fe1 60.26(6) . . ?
Fe4 Fe3 Fe2 59.78(6) . . ?
Cl3 Fe3 Fe1 150.2(6) . . ?
Cl3 Fe3 Fe2 142.4(7) . . ?
Cl3 Fe3 Fe4 141.2(5) . . ?
Cl3 Fe3 S1 117.3(6) . . ?
Cl3 Fe3 S3 117.3(7) . . ?
Cl3 Fe3 S4 109.4(6) . . ?
S1 Fe3 I3 122.2(8) . . ?
S1 Fe3 Fe1 53.17(10) . . ?
S1 Fe3 Fe2 53.15(11) . . ?
S1 Fe3 Fe4 101.10(12) . . ?
S1 Fe3 S3 102.93(13) . . ?
S1 Fe3 S4 102.45(14) . . ?
S3 Fe3 I3 110.2(12) . . ?
S3 Fe3 Fe1 51.99(9) . . ?
S3 Fe3 Fe2 99.98(11) . . ?
S3 Fe3 Fe4 53.60(10) . . ?
S4 Fe3 I3 111.7(8) . . ?
S4 Fe3 Fe1 100.39(11) . . ?
S4 Fe3 Fe2 51.80(9) . . ?
S4 Fe3 Fe4 53.64(10) . . ?
S4 Fe3 S3 105.86(14) . . ?
I4 Fe4 Fe1 150.8(3) . . ?
I4 Fe4 Fe2 143.0(3) . . ?
I4 Fe4 Fe3 138.7(3) . . ?
Fe2 Fe4 Fe1 60.11(7) . . ?
Fe3 Fe4 Fe1 60.62(7) . . ?
Fe3 Fe4 Fe2 60.74(7) . . ?
Cl4 Fe4 Fe1 156.0(7) . . ?
Cl4 Fe4 Fe2 137.5(7) . . ?
Cl4 Fe4 Fe3 137.8(5) . . ?
S2 Fe4 I4 119.1(3) . . ?
S2 Fe4 Fe1 53.12(10) . . ?
S2 Fe4 Fe2 53.66(10) . . ?
S2 Fe4 Fe3 102.00(12) . . ?
S2 Fe4 Cl4 118.8(5) . . ?
S2 Fe4 S3 102.77(14) . . ?
S2 Fe4 S4 103.64(14) . . ?
S3 Fe4 I4 115.6(3) . . ?
S3 Fe4 Fe1 52.19(10) . . ?
S3 Fe4 Fe2 100.92(12) . . ?
S3 Fe4 Fe3 53.84(10) . . ?
S3 Fe4 Cl4 120.5(7) . . ?
S4 Fe4 I4 108.6(3) . . ?
S4 Fe4 Fe1 100.45(11) . . ?
S4 Fe4 Fe2 52.14(9) . . ?
S4 Fe4 Fe3 53.34(10) . . ?
S4 Fe4 Cl4 103.5(7) . . ?
S4 Fe4 S3 105.79(14) . . ?
Fe2 S1 Fe1 73.64(12) . . ?
Fe3 S1 Fe1 74.64(12) . . ?
Fe3 S1 Fe2 74.52(12) . . ?
Fe1 S2 Fe2 73.72(12) . . ?
Fe4 S2 Fe1 74.46(12) . . ?
Fe4 S2 Fe2 73.59(12) . . ?
Fe1 S3 Fe3 74.56(11) . . ?
Fe1 S3 Fe4 74.39(12) . . ?
Fe4 S3 Fe3 72.56(11) . . ?
Fe2 S4 Fe3 75.06(12) . . ?
Fe2 S4 Fe4 74.05(11) . . ?
Fe3 S4 Fe4 73.03(12) . . ?
C8 N1 C7 111.1(11) . . ?
C8 N1 C9 109.0(13) . . ?
C8 N1 C10 111.0(14) . . ?
C9 N1 C7 110.0(11) . . ?
C9 N1 C10 108.8(14) . . ?
C10 N1 C7 107.0(12) . . ?
C2 C1 C7 120.8(15) . . ?
C6 C1 C2 118.8(15) . . ?
C6 C1 C7 120.3(13) . . ?
C1 C2 H2 120.1 . . ?
C1 C2 C3 119.9(18) . . ?
C3 C2 H2 120.1 . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.8(19) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118(2) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120(2) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 120.9(16) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
N1 C7 H7A 108.3 . . ?
N1 C7 H7B 108.3 . . ?
C1 C7 N1 116.0(11) . . ?
C1 C7 H7A 108.3 . . ?
C1 C7 H7B 108.3 . . ?
H7A C7 H7B 107.4 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C17 N2 C18 112.8(13) . . ?
C17 N2 C20 108.0(11) . . ?
C19 N2 C17 111.8(11) . . ?
C19 N2 C18 108.2(12) . . ?
C19 N2 C20 108.5(14) . . ?
C20 N2 C18 107.4(12) . . ?
C12 C11 C16 118.8(13) . . ?
C12 C11 C17 119.3(12) . . ?
C16 C11 C17 121.8(12) . . ?
C11 C12 H12 118.8 . . ?
C11 C12 C13 122.3(14) . . ?
C13 C12 H12 118.8 . . ?
C12 C13 H13 121.9 . . ?
C12 C13 C14 116.3(15) . . ?
C14 C13 H13 121.9 . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.1(14) . . ?
C15 C14 H14 119.0 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(15) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.7 . . ?
C15 C16 C11 120.5(14) . . ?
C15 C16 H16 119.7 . . ?
N2 C17 C11 115.6(10) . . ?
N2 C17 H17A 108.4 . . ?
N2 C17 H17B 108.4 . . ?
C11 C17 H17A 108.4 . . ?
C11 C17 H17B 108.4 . . ?
H17A C17 H17B 107.4 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_geom_specI1l_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covarI1nce matrix.  The cell esds are taken
 into account indivI4ually 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 (isotropI3)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.05(4)
2 -0.05(4)

_chemical_compound_source        
'slow diffusion of diethyl ether into MeCN solutions'
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Hygroscopic,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_aos0153c
_database_code_depnum_ccdc_archive 'CCDC 2048377'
loop_
_audit_author_name
_audit_author_address
'Andreas Schuren Benjamin Ridgway Florencia Di Salvo'
;INQUIMAE CONICET, FCEN, University of Buenos Aires, Buenos Aires
Argentina
;
_audit_update_record             
;
2021-01-13 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_aos0153c            
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of         N1 Check 
RESPONSE: the identity of the counterion is confirmed by spectroscopic data so,
the assignement of atoms N1, N2 and N3 is correct
;
_vrf_PLAT341_aos0153c            
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.00705 Ang.  
RESPONSE: The bond precision achieved during the experiment was enough to 
obtain a fully resolved structure correctly with high quality data and good 
statistic scores for all parameters. Therefore, no further bond precision is needed
and this value could be considered as acceptable.
;
# end Validation Reply Form
_audit_creation_date             2021-01-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         '2(Cl3 Fe3 S3), 3(C10 H16 N)'
_chemical_formula_sum            'C30 H48 Cl6 Fe6 N3 S6'
_chemical_formula_weight         1190.87
_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'
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'
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'

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

_cell_length_a                   10.2381(5)
_cell_length_b                   12.3598(6)
_cell_length_c                   19.934(1)
_cell_angle_alpha                104.898(4)
_cell_angle_beta                 89.793(4)
_cell_angle_gamma                93.675(4)
_cell_volume                     2432.42(20)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19252
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.56
_cell_measurement_theta_min      3.41
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.354
_exptl_absorpt_correction_T_max  0.7654
_exptl_absorpt_correction_T_min  0.5248
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
Numeric absorption correction was performed 
using X-RED und X-SHAPE packages.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1206
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.3
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1106
_diffrn_reflns_av_unetI/netI     0.0729
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33479
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.814
_diffrn_reflns_theta_min         1.709
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  STOE-IPDS
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7377
_reflns_number_total             10306
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_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    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         0.530
_refine_diff_density_min         -0.610
_refine_diff_density_rms         0.083
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         10306
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0589
_refine_ls_R_factor_gt           0.0387
_refine_ls_restrained_S_all      0.998
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0488P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1066
_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
2.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C27(H27A,H27B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C5(H5), C21(H21), C22(H22), C23(H23),
 C24(H24), C25(H25), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C28(H28A,H28B,H28C),
 C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -0.12600(4) 0.33983(4) 1.01347(3) 0.04474(12) Uani 1 1 d . . . . .
Fe2 Fe 0.12765(4) 0.34414(4) 0.96597(2) 0.04385(11) Uani 1 1 d . . . . .
Fe3 Fe 0.04705(4) 0.47332(4) 0.88204(2) 0.04399(11) Uani 1 1 d . . . . .
Cl1 Cl -0.24574(11) 0.18947(9) 1.02204(7) 0.0802(3) Uani 1 1 d . . . . .
Cl2 Cl 0.25462(10) 0.20149(9) 0.93340(6) 0.0728(3) Uani 1 1 d . . . . .
Cl3 Cl 0.08418(12) 0.43980(12) 0.76935(5) 0.0808(3) Uani 1 1 d . . . . .
S1 S 0.06367(8) 0.36929(7) 1.07827(5) 0.04790(19) Uani 1 1 d . . . . .
S2 S 0.23404(7) 0.50147(7) 0.94875(4) 0.04452(17) Uani 1 1 d . . . . .
S3 S -0.06249(8) 0.31989(7) 0.90223(4) 0.04757(19) Uani 1 1 d . . . . .
Fe4 Fe 0.34871(4) 0.94245(4) 0.40792(2) 0.04403(11) Uani 1 1 d . . . . .
Fe5 Fe 0.61087(4) 1.00076(4) 0.39577(2) 0.04360(11) Uani 1 1 d . . . . .
Fe6 Fe 0.42297(4) 0.81400(4) 0.49510(3) 0.04445(12) Uani 1 1 d . . . . .
Cl4 Cl 0.20031(10) 0.88702(10) 0.32346(6) 0.0734(3) Uani 1 1 d . . . . .
Cl5 Cl 0.72327(12) 0.98990(14) 0.30055(6) 0.0945(4) Uani 1 1 d . . . . .
Cl6 Cl 0.35876(11) 0.63646(8) 0.48629(6) 0.0687(3) Uani 1 1 d . . . . .
S4 S 0.25544(7) 0.93256(7) 0.50973(4) 0.04481(18) Uani 1 1 d . . . . .
S5 S 0.44130(8) 1.11542(7) 0.41163(5) 0.04747(19) Uani 1 1 d . . . . .
S6 S 0.51864(8) 0.82780(7) 0.39427(4) 0.04744(18) Uani 1 1 d . . . . .
N1 N 0.9792(3) 0.9300(2) 0.83729(16) 0.0540(7) Uani 1 1 d . . . . .
C1 C 0.6837(4) 0.8634(4) 0.8954(2) 0.0707(11) Uani 1 1 d . . . . .
H1 H 0.731347 0.823388 0.919459 0.085 Uiso 1 1 calc R . . . .
C2 C 0.5651(5) 0.8999(5) 0.9200(3) 0.0885(14) Uani 1 1 d . . . . .
H2 H 0.531769 0.882732 0.959807 0.106 Uiso 1 1 calc R . . . .
C3 C 0.4968(5) 0.9601(5) 0.8873(4) 0.1012(18) Uani 1 1 d . . . . .
H3 H 0.418540 0.988008 0.905838 0.121 Uiso 1 1 calc R . . . .
C4 C 0.5413(5) 0.9808(4) 0.8268(4) 0.105(2) Uani 1 1 d . . . . .
H4 H 0.491387 1.020355 0.803588 0.126 Uiso 1 1 calc R . . . .
C5 C 0.6613(5) 0.9429(4) 0.7994(3) 0.0804(14) Uani 1 1 d . . . . .
H5 H 0.691368 0.956386 0.757999 0.097 Uiso 1 1 calc R . . . .
C6 C 0.7339(4) 0.8851(3) 0.8354(2) 0.0556(8) Uani 1 1 d . . . . .
C7 C 0.8653(4) 0.8465(3) 0.8108(2) 0.0596(9) Uani 1 1 d . . . . .
H7A H 0.864850 0.827808 0.760454 0.072 Uiso 1 1 calc R . . . .
H7B H 0.878954 0.778400 0.824677 0.072 Uiso 1 1 calc R . . . .
C8 C 1.1040(4) 0.8740(4) 0.8157(3) 0.0781(12) Uani 1 1 d . . . . .
H8A H 1.106871 0.809295 0.833708 0.117 Uiso 1 1 calc GR . . . .
H8B H 1.177319 0.925644 0.833546 0.117 Uiso 1 1 calc GR . . . .
H8C H 1.107514 0.851367 0.765913 0.117 Uiso 1 1 calc GR . . . .
C9 C 0.9797(4) 0.9687(4) 0.9145(2) 0.0730(11) Uani 1 1 d . . . . .
H9A H 0.901305 1.006094 0.929502 0.110 Uiso 1 1 calc GR . . . .
H9B H 1.054626 1.019663 0.930140 0.110 Uiso 1 1 calc GR . . . .
H9C H 0.983408 0.905200 0.933725 0.110 Uiso 1 1 calc GR . . . .
C10 C 0.9760(4) 1.0291(4) 0.8074(3) 0.0735(12) Uani 1 1 d . . . . .
H10A H 0.971315 1.003826 0.757625 0.110 Uiso 1 1 calc GR . . . .
H10B H 1.053924 1.077102 0.821118 0.110 Uiso 1 1 calc GR . . . .
H10C H 0.900666 1.069834 0.824102 0.110 Uiso 1 1 calc GR . . . .
N2 N 0.5713(3) 0.3882(3) 0.81460(17) 0.0598(8) Uani 1 1 d . . . . .
C21 C 0.4012(4) 0.6041(3) 0.7961(2) 0.0665(10) Uani 1 1 d . . . . .
H21 H 0.379767 0.608887 0.842137 0.080 Uiso 1 1 calc R . . . .
C22 C 0.3940(5) 0.6965(4) 0.7695(3) 0.0863(15) Uani 1 1 d . . . . .
H22 H 0.368280 0.763651 0.797957 0.104 Uiso 1 1 calc R . . . .
C23 C 0.4244(5) 0.6902(5) 0.7016(3) 0.0890(16) Uani 1 1 d . . . . .
H23 H 0.419846 0.752942 0.684321 0.107 Uiso 1 1 calc R . . . .
C24 C 0.4616(4) 0.5912(5) 0.6591(3) 0.0803(14) Uani 1 1 d . . . . .
H24 H 0.480359 0.586308 0.612806 0.096 Uiso 1 1 calc R . . . .
C25 C 0.4710(4) 0.4991(4) 0.6853(2) 0.0617(9) Uani 1 1 d . . . . .
H25 H 0.498019 0.432662 0.656595 0.074 Uiso 1 1 calc R . . . .
C26 C 0.4407(3) 0.5042(3) 0.75374(18) 0.0490(7) Uani 1 1 d . . . . .
C27 C 0.4438(3) 0.4025(3) 0.77968(19) 0.0530(8) Uani 1 1 d . . . . .
H27A H 0.425821 0.337291 0.740943 0.064 Uiso 1 1 calc R . . . .
H27B H 0.373541 0.403501 0.812584 0.064 Uiso 1 1 calc R . . . .
C28 C 0.5943(5) 0.4784(5) 0.8798(2) 0.0910(16) Uani 1 1 d . . . . .
H28A H 0.601896 0.549935 0.869107 0.137 Uiso 1 1 calc GR . . . .
H28B H 0.673603 0.467053 0.901837 0.137 Uiso 1 1 calc GR . . . .
H28C H 0.522146 0.476323 0.910414 0.137 Uiso 1 1 calc GR . . . .
C29 C 0.5610(5) 0.2763(5) 0.8304(3) 0.106(2) Uani 1 1 d . . . . .
H29A H 0.490550 0.273887 0.861994 0.160 Uiso 1 1 calc GR . . . .
H29B H 0.641515 0.264401 0.851082 0.160 Uiso 1 1 calc GR . . . .
H29C H 0.544151 0.218681 0.788182 0.160 Uiso 1 1 calc GR . . . .
C30 C 0.6836(4) 0.3905(4) 0.7676(3) 0.0776(12) Uani 1 1 d . . . . .
H30A H 0.666548 0.335199 0.724449 0.116 Uiso 1 1 calc GR . . . .
H30B H 0.761475 0.374223 0.788889 0.116 Uiso 1 1 calc GR . . . .
H30C H 0.695569 0.463470 0.759163 0.116 Uiso 1 1 calc GR . . . .
N3 N 0.9060(3) 0.7174(3) 0.43922(19) 0.0605(8) Uani 1 1 d . . . . .
C11 C 1.0370(4) 0.7168(4) 0.5956(3) 0.0808(14) Uani 1 1 d . . . . .
H11 H 1.110887 0.748997 0.579193 0.097 Uiso 1 1 calc R . . . .
C12 C 1.0507(5) 0.6619(5) 0.6461(3) 0.0917(16) Uani 1 1 d . . . . .
H12 H 1.133449 0.656506 0.663560 0.110 Uiso 1 1 calc R . . . .
C13 C 0.9417(6) 0.6143(4) 0.6714(3) 0.0857(15) Uani 1 1 d . . . . .
H13 H 0.950662 0.576821 0.705896 0.103 Uiso 1 1 calc R . . . .
C14 C 0.8215(5) 0.6229(4) 0.6455(3) 0.0814(13) Uani 1 1 d . . . . .
H14 H 0.747666 0.591714 0.662594 0.098 Uiso 1 1 calc R . . . .
C15 C 0.8080(4) 0.6773(4) 0.5942(3) 0.0731(12) Uani 1 1 d . . . . .
H15 H 0.725172 0.681821 0.576576 0.088 Uiso 1 1 calc R . . . .
C16 C 0.9162(4) 0.7255(3) 0.5685(2) 0.0618(9) Uani 1 1 d . . . . .
C17 C 0.9003(4) 0.7868(3) 0.5139(2) 0.0676(11) Uani 1 1 d . . . . .
H17A H 0.968117 0.847237 0.520936 0.081 Uiso 1 1 calc R . . . .
H17B H 0.816735 0.820634 0.520517 0.081 Uiso 1 1 calc R . . . .
C18 C 0.7978(4) 0.6272(4) 0.4232(3) 0.0843(14) Uani 1 1 d . . . . .
H18A H 0.808720 0.575512 0.451051 0.126 Uiso 1 1 calc GR . . . .
H18B H 0.799972 0.588068 0.374944 0.126 Uiso 1 1 calc GR . . . .
H18C H 0.715274 0.660189 0.433280 0.126 Uiso 1 1 calc GR . . . .
C19 C 1.0344(4) 0.6648(4) 0.4253(2) 0.0708(11) Uani 1 1 d . . . . .
H19A H 1.104416 0.722246 0.436020 0.106 Uiso 1 1 calc GR . . . .
H19B H 1.038050 0.624831 0.377302 0.106 Uiso 1 1 calc GR . . . .
H19C H 1.042980 0.613663 0.453815 0.106 Uiso 1 1 calc GR . . . .
C20 C 0.8933(5) 0.7934(4) 0.3919(3) 0.0849(14) Uani 1 1 d . . . . .
H20A H 0.814397 0.832183 0.402250 0.127 Uiso 1 1 calc GR . . . .
H20B H 0.889989 0.749605 0.344471 0.127 Uiso 1 1 calc GR . . . .
H20C H 0.967268 0.847039 0.398640 0.127 Uiso 1 1 calc GR . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 Fe2 2.7628(7) . ?
Fe1 Fe3 2.7613(7) 2_567 ?
Fe1 Cl1 2.2035(10) . ?
Fe1 S1 2.2930(9) . ?
Fe1 S2 2.2695(9) 2_567 ?
Fe1 S3 2.2649(10) . ?
Fe2 Fe3 2.7536(6) . ?
Fe2 Cl2 2.2179(10) . ?
Fe2 S1 2.2792(10) . ?
Fe2 S2 2.2703(9) . ?
Fe2 S3 2.2893(9) . ?
Fe3 Cl3 2.2130(11) . ?
Fe3 S1 2.2759(10) 2_567 ?
Fe3 S2 2.2912(9) . ?
Fe3 S3 2.2655(9) . ?
Fe4 Fe5 2.7603(6) . ?
Fe4 Fe6 2.7752(6) . ?
Fe4 Cl4 2.2145(10) . ?
Fe4 S4 2.2682(9) . ?
Fe4 S5 2.2659(9) . ?
Fe4 S6 2.2854(9) . ?
Fe5 Fe6 2.7621(7) 2_676 ?
Fe5 Cl5 2.1950(12) . ?
Fe5 S4 2.2754(9) 2_676 ?
Fe5 S5 2.2810(9) . ?
Fe5 S6 2.2740(9) . ?
Fe6 Cl6 2.2127(10) . ?
Fe6 S4 2.2964(9) . ?
Fe6 S5 2.2755(10) 2_676 ?
Fe6 S6 2.2736(10) . ?
N1 C7 1.508(5) . ?
N1 C8 1.500(5) . ?
N1 C9 1.490(5) . ?
N1 C10 1.496(5) . ?
C1 H1 0.9300 . ?
C1 C2 1.368(6) . ?
C1 C6 1.383(6) . ?
C2 H2 0.9300 . ?
C2 C3 1.337(8) . ?
C3 H3 0.9300 . ?
C3 C4 1.366(9) . ?
C4 H4 0.9300 . ?
C4 C5 1.402(8) . ?
C5 H5 0.9300 . ?
C5 C6 1.384(5) . ?
C6 C7 1.495(6) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 H10A 0.9600 . ?
C10 H10B 0.9600 . ?
C10 H10C 0.9600 . ?
N2 C27 1.523(4) . ?
N2 C28 1.486(6) . ?
N2 C29 1.492(5) . ?
N2 C30 1.484(5) . ?
C21 H21 0.9300 . ?
C21 C22 1.384(6) . ?
C21 C26 1.389(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(8) . ?
C23 H23 0.9300 . ?
C23 C24 1.372(8) . ?
C24 H24 0.9300 . ?
C24 C25 1.377(6) . ?
C25 H25 0.9300 . ?
C25 C26 1.385(5) . ?
C26 C27 1.479(5) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
N3 C17 1.518(5) . ?
N3 C18 1.494(5) . ?
N3 C19 1.496(5) . ?
N3 C20 1.505(5) . ?
C11 H11 0.9300 . ?
C11 C12 1.363(7) . ?
C11 C16 1.372(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.382(8) . ?
C13 H13 0.9300 . ?
C13 C14 1.358(7) . ?
C14 H14 0.9300 . ?
C14 C15 1.371(6) . ?
C15 H15 0.9300 . ?
C15 C16 1.383(6) . ?
C16 C17 1.493(6) . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?

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
Fe3 Fe1 Fe2 86.90(2) 2_567 . ?
Cl1 Fe1 Fe2 126.01(4) . . ?
Cl1 Fe1 Fe3 128.22(4) . 2_567 ?
Cl1 Fe1 S1 113.07(4) . . ?
Cl1 Fe1 S2 111.94(4) . 2_567 ?
Cl1 Fe1 S3 109.90(5) . . ?
S1 Fe1 Fe2 52.60(3) . . ?
S1 Fe1 Fe3 52.53(3) . 2_567 ?
S2 Fe1 Fe2 122.03(3) 2_567 . ?
S2 Fe1 Fe3 53.10(2) 2_567 2_567 ?
S2 Fe1 S1 105.62(4) 2_567 . ?
S3 Fe1 Fe2 53.05(2) . . ?
S3 Fe1 Fe3 121.84(3) . 2_567 ?
S3 Fe1 S1 105.63(4) . . ?
S3 Fe1 S2 110.44(3) . 2_567 ?
Fe3 Fe2 Fe1 87.456(19) . . ?
Cl2 Fe2 Fe1 127.79(4) . . ?
Cl2 Fe2 Fe3 125.26(4) . . ?
Cl2 Fe2 S1 111.76(4) . . ?
Cl2 Fe2 S2 109.29(4) . . ?
Cl2 Fe2 S3 113.19(4) . . ?
S1 Fe2 Fe1 53.05(2) . . ?
S1 Fe2 Fe3 122.95(3) . . ?
S1 Fe2 S3 105.28(4) . . ?
S2 Fe2 Fe1 122.83(3) . . ?
S2 Fe2 Fe3 53.22(2) . . ?
S2 Fe2 S1 111.54(4) . . ?
S2 Fe2 S3 105.60(3) . . ?
S3 Fe2 Fe1 52.25(3) . . ?
S3 Fe2 Fe3 52.41(2) . . ?
Fe2 Fe3 Fe1 87.755(19) . 2_567 ?
Cl3 Fe3 Fe1 128.59(4) . 2_567 ?
Cl3 Fe3 Fe2 124.72(4) . . ?
Cl3 Fe3 S1 111.84(4) . 2_567 ?
Cl3 Fe3 S2 113.63(4) . . ?
Cl3 Fe3 S3 108.26(5) . . ?
S1 Fe3 Fe1 53.10(3) 2_567 2_567 ?
S1 Fe3 Fe2 123.43(3) 2_567 . ?
S1 Fe3 S2 105.47(4) 2_567 . ?
S2 Fe3 Fe1 52.38(2) . 2_567 ?
S2 Fe3 Fe2 52.52(2) . . ?
S3 Fe3 Fe1 123.07(3) . 2_567 ?
S3 Fe3 Fe2 53.20(2) . . ?
S3 Fe3 S1 111.83(4) . 2_567 ?
S3 Fe3 S2 105.69(3) . . ?
Fe2 S1 Fe1 74.35(3) . . ?
Fe3 S1 Fe1 74.37(3) 2_567 . ?
Fe3 S1 Fe2 113.02(3) 2_567 . ?
Fe1 S2 Fe2 114.70(4) 2_567 . ?
Fe1 S2 Fe3 74.52(3) 2_567 . ?
Fe2 S2 Fe3 74.26(3) . . ?
Fe1 S3 Fe2 74.70(3) . . ?
Fe1 S3 Fe3 114.64(4) . . ?
Fe3 S3 Fe2 74.39(3) . . ?
Fe5 Fe4 Fe6 87.691(18) . . ?
Cl4 Fe4 Fe5 127.50(4) . . ?
Cl4 Fe4 Fe6 124.83(4) . . ?
Cl4 Fe4 S4 109.02(4) . . ?
Cl4 Fe4 S5 111.60(4) . . ?
Cl4 Fe4 S6 112.62(4) . . ?
S4 Fe4 Fe5 123.34(3) . . ?
S4 Fe4 Fe6 53.02(2) . . ?
S4 Fe4 S6 105.31(3) . . ?
S5 Fe4 Fe5 52.87(2) . . ?
S5 Fe4 Fe6 123.51(3) . . ?
S5 Fe4 S4 112.72(4) . . ?
S5 Fe4 S6 105.42(3) . . ?
S6 Fe4 Fe5 52.55(3) . . ?
S6 Fe4 Fe6 52.31(3) . . ?
Fe4 Fe5 Fe6 86.81(2) . 2_676 ?
Cl5 Fe5 Fe4 128.19(4) . . ?
Cl5 Fe5 Fe6 128.85(5) . 2_676 ?
Cl5 Fe5 S4 109.83(5) . 2_676 ?
Cl5 Fe5 S5 115.96(5) . . ?
Cl5 Fe5 S6 109.08(5) . . ?
S4 Fe5 Fe4 121.97(3) 2_676 . ?
S4 Fe5 Fe6 53.18(2) 2_676 2_676 ?
S4 Fe5 S5 105.75(4) 2_676 . ?
S5 Fe5 Fe4 52.37(2) . . ?
S5 Fe5 Fe6 52.59(3) . 2_676 ?
S6 Fe5 Fe4 52.93(2) . . ?
S6 Fe5 Fe6 122.07(3) . 2_676 ?
S6 Fe5 S4 110.81(3) . 2_676 ?
S6 Fe5 S5 105.29(3) . . ?
Fe5 Fe6 Fe4 87.045(19) 2_676 . ?
Cl6 Fe6 Fe4 126.15(4) . . ?
Cl6 Fe6 Fe5 128.50(4) . 2_676 ?
Cl6 Fe6 S4 114.26(4) . . ?
Cl6 Fe6 S5 111.42(4) . 2_676 ?
Cl6 Fe6 S6 109.05(4) . . ?
S4 Fe6 Fe4 52.09(2) . . ?
S4 Fe6 Fe5 52.48(2) . 2_676 ?
S5 Fe6 Fe4 122.41(3) 2_676 . ?
S5 Fe6 Fe5 52.78(3) 2_676 2_676 ?
S5 Fe6 S4 105.24(3) 2_676 . ?
S6 Fe6 Fe4 52.70(2) . . ?
S6 Fe6 Fe5 122.39(3) . 2_676 ?
S6 Fe6 S4 104.78(3) . . ?
S6 Fe6 S5 111.92(4) . 2_676 ?
Fe4 S4 Fe5 114.13(4) . 2_676 ?
Fe4 S4 Fe6 74.88(3) . . ?
Fe5 S4 Fe6 74.34(3) 2_676 . ?
Fe4 S5 Fe5 74.76(3) . . ?
Fe4 S5 Fe6 113.36(4) . 2_676 ?
Fe6 S5 Fe5 74.63(3) 2_676 . ?
Fe5 S6 Fe4 74.52(3) . . ?
Fe6 S6 Fe4 75.00(3) . . ?
Fe6 S6 Fe5 114.96(4) . . ?
C8 N1 C7 108.7(3) . . ?
C9 N1 C7 111.1(3) . . ?
C9 N1 C8 108.1(3) . . ?
C9 N1 C10 109.5(3) . . ?
C10 N1 C7 111.0(3) . . ?
C10 N1 C8 108.3(3) . . ?
C2 C1 H1 119.5 . . ?
C2 C1 C6 120.9(4) . . ?
C6 C1 H1 119.5 . . ?
C1 C2 H2 119.8 . . ?
C3 C2 C1 120.5(6) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 H3 119.8 . . ?
C2 C3 C4 120.4(5) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.7(5) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.8 . . ?
C6 C5 C4 118.3(5) . . ?
C6 C5 H5 120.8 . . ?
C1 C6 C5 119.1(4) . . ?
C1 C6 C7 119.7(3) . . ?
C5 C6 C7 121.2(4) . . ?
N1 C7 H7A 108.5 . . ?
N1 C7 H7B 108.5 . . ?
C6 C7 N1 115.2(3) . . ?
C6 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C28 N2 C27 110.4(3) . . ?
C28 N2 C29 110.0(4) . . ?
C29 N2 C27 108.0(3) . . ?
C30 N2 C27 110.9(3) . . ?
C30 N2 C28 109.4(4) . . ?
C30 N2 C29 108.1(4) . . ?
C22 C21 H21 120.2 . . ?
C22 C21 C26 119.6(4) . . ?
C26 C21 H21 120.2 . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(5) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 120.0 . . ?
C22 C23 C24 120.0(4) . . ?
C24 C23 H23 120.0 . . ?
C23 C24 H24 120.1 . . ?
C23 C24 C25 119.8(5) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.9(4) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C27 120.9(3) . . ?
C25 C26 C21 119.0(4) . . ?
C25 C26 C27 120.0(3) . . ?
N2 C27 H27A 108.3 . . ?
N2 C27 H27B 108.3 . . ?
C26 C27 N2 115.8(3) . . ?
C26 C27 H27A 108.3 . . ?
C26 C27 H27B 108.3 . . ?
H27A C27 H27B 107.4 . . ?
N2 C28 H28A 109.5 . . ?
N2 C28 H28B 109.5 . . ?
N2 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C29 H29A 109.5 . . ?
N2 C29 H29B 109.5 . . ?
N2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N2 C30 H30A 109.5 . . ?
N2 C30 H30B 109.5 . . ?
N2 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C18 N3 C17 111.2(3) . . ?
C18 N3 C19 109.0(3) . . ?
C18 N3 C20 109.0(4) . . ?
C19 N3 C17 110.7(3) . . ?
C19 N3 C20 108.1(3) . . ?
C20 N3 C17 108.7(3) . . ?
C12 C11 H11 119.4 . . ?
C12 C11 C16 121.3(5) . . ?
C16 C11 H11 119.4 . . ?
C11 C12 H12 120.0 . . ?
C11 C12 C13 120.1(5) . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.3 . . ?
C14 C13 C12 119.3(5) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(5) . . ?
C15 C14 H14 119.7 . . ?
C14 C15 H15 119.6 . . ?
C14 C15 C16 120.8(4) . . ?
C16 C15 H15 119.6 . . ?
C11 C16 C15 118.0(4) . . ?
C11 C16 C17 121.6(4) . . ?
C15 C16 C17 120.4(4) . . ?
N3 C17 H17A 108.2 . . ?
N3 C17 H17B 108.2 . . ?
C16 C17 N3 116.2(3) . . ?
C16 C17 H17A 108.2 . . ?
C16 C17 H17B 108.2 . . ?
H17A C17 H17B 107.4 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N3 C20 H20A 109.5 . . ?
N3 C20 H20B 109.5 . . ?
N3 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_chemical_compound_source        
'slow diffusion of diethyl ether into MeCN solutions'
_chemical_properties_physical    Air-sensitive,Hygroscopic,Oxygen-sensitive
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_exp_3329
_database_code_depnum_ccdc_archive 'CCDC 2048378'
loop_
_audit_author_name
_audit_author_address
'Florencia Di Salvo'
;Faculty of Exacts and Natural Sciences, University of Buenos Aires
Argentina
;
_audit_update_record             
;
2022-09-15 deposited with the CCDC.	2022-12-14 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_exp_3329            
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).          9 Note  
RESPONSE: It is possible that the equipment blocked the 11 low angle 
reflections noted by checkCIF.
;
# end Validation Reply Form
_audit_creation_date             2020-11-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br2 Fe4 I2 S4, 2(C10 H16 N)'
_chemical_formula_sum            'C20 H32 Br2 Fe4 I2 N2 S4'
_chemical_formula_weight         1065.73
_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'
Br Br -0.2901 2.4595 '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'
I I -0.4742 1.8119 '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'

_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      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
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                   13.0906(3)
_cell_length_b                   14.8245(3)
_cell_length_c                   17.3176(4)
_cell_angle_alpha                90
_cell_angle_beta                 95.942(2)
_cell_angle_gamma                90
_cell_volume                     3342.62(13)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    27351
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.8610
_cell_measurement_theta_min      4.1030
_shelx_estimated_absorpt_T_max   0.886
_shelx_estimated_absorpt_T_min   0.596
_exptl_absorpt_coefficient_mu    6.203
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.42006
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_colour_primary    black
_exptl_crystal_density_diffrn    2.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.093
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_unetI/netI     0.0290
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.950
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            72621
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.582
_diffrn_reflns_theta_min         3.627
_diffrn_ambient_temperature      173.15
_diffrn_detector_area_resol_mean 16.1158
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.950
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.929
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.884
_reflns_number_gt                7867
_reflns_number_total             8613
_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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.31 (release 14-01-2014 CrysAlis171 .NET)
(compiled Jan 14 2014,18:38:05)
;
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.398
_refine_diff_density_rms         0.081
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   -0.021(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         8613
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0305
_refine_ls_R_factor_gt           0.0237
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0168P)²+0.9418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0421
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 1.021(9)
 -0.021(9)
2. Others
 1*[Sof(I2)]+1*[Sof(I3)]+1*[Sof(I1)]+1*[Sof(I4)]=2 with esd of 0
 1*[Sof(Br1)]+1*[Sof(Br4)]+1*[Sof(Br2)]+1*[Sof(Br3)]=2 with esd of 0
3.a Secondary CH2 refined with riding coordinates:
 C7(H7A,H7B), C17(H17A,H17B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C12(H12), C13(H13), C14(H14),
 C15(H15), C16(H16)
3.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C18(H18A,H18B,H18C),
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I1 I 0.5300(5) 0.5194(5) 0.7111(4) 0.0358(6) Uani 0.394(3) 1 d . . P . .
I2 I 0.3167(2) 0.9310(2) 0.53776(18) 0.0321(4) Uani 0.741(3) 1 d . . P . .
I3 I 0.6611(3) 0.6875(3) 0.3762(2) 0.0371(5) Uani 0.643(3) 1 d . . P . .
I4 I 0.7956(7) 0.8776(7) 0.7356(6) 0.059(3) Uani 0.222(3) 1 d . . P . .
Br1 Br 0.5220(5) 0.5320(5) 0.7108(4) 0.0438(11) Uani 0.621(4) 1 d . . P . .
Br2 Br 0.3269(13) 0.9251(11) 0.5327(9) 0.036(2) Uani 0.262(4) 1 d . . P . .
Br3 Br 0.6659(10) 0.7028(9) 0.3764(7) 0.043(2) Uani 0.350(4) 1 d . . P . .
Br4 Br 0.7978(2) 0.8716(3) 0.7327(2) 0.0359(6) Uani 0.767(4) 1 d . . P . .
Fe1 Fe 0.54133(7) 0.66427(4) 0.63711(5) 0.02467(13) Uani 1 1 d . . . . .
Fe2 Fe 0.46597(7) 0.82425(4) 0.57478(5) 0.02369(13) Uani 1 1 d . . . . .
Fe3 Fe 0.61282(7) 0.72939(4) 0.50619(5) 0.02444(13) Uani 1 1 d . . . . .
Fe4 Fe 0.66247(7) 0.81233(4) 0.64625(5) 0.02357(13) Uani 1 1 d . . . . .
S1 S 0.70881(10) 0.67120(7) 0.60808(7) 0.0254(2) Uani 1 1 d . . . . .
S2 S 0.44846(10) 0.68245(7) 0.52166(8) 0.0281(2) Uani 1 1 d . . . . .
S3 S 0.61428(10) 0.88116(7) 0.53290(8) 0.0278(2) Uani 1 1 d . . . . .
S4 S 0.51069(10) 0.79595(7) 0.70136(7) 0.0265(2) Uani 1 1 d . . . . .
N1 N 0.4307(3) 0.4054(3) 0.4368(2) 0.0301(8) Uani 1 1 d . . . . .
C1 C 0.5088(3) 0.2508(3) 0.4191(2) 0.0265(9) Uani 1 1 d . . . . .
C2 C 0.6094(3) 0.2518(3) 0.4007(3) 0.0314(10) Uani 1 1 d . . . . .
H2 H 0.630306 0.296434 0.366177 0.030(13) Uiso 1 1 calc R . . . .
C3 C 0.6795(4) 0.1885(3) 0.4320(3) 0.0392(12) Uani 1 1 d . . . . .
H3 H 0.748499 0.189913 0.419488 0.056(17) Uiso 1 1 calc R . . . .
C4 C 0.6486(4) 0.1233(3) 0.4815(3) 0.0389(12) Uani 1 1 d . . . . .
H4 H 0.696798 0.080374 0.503838 0.041(14) Uiso 1 1 calc R . . . .
C5 C 0.5481(4) 0.1203(3) 0.4986(3) 0.0363(11) Uani 1 1 d . . . . .
H5 H 0.527121 0.074853 0.532282 0.048(16) Uiso 1 1 calc R . . . .
C6 C 0.4782(4) 0.1829(3) 0.4670(3) 0.0295(10) Uani 1 1 d . . . . .
H6 H 0.408711 0.179741 0.478084 0.046(15) Uiso 1 1 calc R . . . .
C7 C 0.4338(4) 0.3214(3) 0.3860(3) 0.0291(10) Uani 1 1 d . . . . .
H7A H 0.364303 0.294521 0.378655 0.039(14) Uiso 1 1 calc R . . . .
H7B H 0.452472 0.339699 0.334252 0.038(14) Uiso 1 1 calc R . . . .
C8 C 0.4007(4) 0.3829(4) 0.5147(3) 0.0427(13) Uani 1 1 d . . . . .
H8A H 0.450899 0.340977 0.540765 0.052(16) Uiso 1 1 calc R . . . .
H8B H 0.332605 0.354680 0.509329 0.058(18) Uiso 1 1 calc R . . . .
H8C H 0.398678 0.438145 0.545595 0.055(17) Uiso 1 1 calc R . . . .
C9 C 0.3519(4) 0.4675(4) 0.3965(4) 0.0489(15) Uani 1 1 d . . . . .
H9A H 0.284573 0.438033 0.391823 0.09(2) Uiso 1 1 calc R . . . .
H9B H 0.370919 0.481916 0.344599 0.07(2) Uiso 1 1 calc R . . . .
H9C H 0.348861 0.523214 0.426627 0.051(16) Uiso 1 1 calc R . . . .
C10 C 0.5323(4) 0.4511(3) 0.4453(4) 0.0436(13) Uani 1 1 d . . . . .
H10A H 0.528655 0.505230 0.477423 0.065(18) Uiso 1 1 calc R . . . .
H10B H 0.551003 0.468326 0.393970 0.038(14) Uiso 1 1 calc R . . . .
H10C H 0.584341 0.409955 0.470163 0.038(14) Uiso 1 1 calc R . . . .
N2 N 0.4202(3) 0.0614(2) 0.7912(2) 0.0325(9) Uani 1 1 d . . . . .
C11 C 0.5420(4) 0.1251(3) 0.6992(2) 0.0299(10) Uani 1 1 d . . . . .
C12 C 0.5299(4) 0.2156(3) 0.6804(3) 0.0345(11) Uani 1 1 d . . . . .
H12 H 0.463469 0.242045 0.676271 0.055(17) Uiso 1 1 calc R . . . .
C13 C 0.6145(5) 0.2676(4) 0.6677(3) 0.0454(13) Uani 1 1 d . . . . .
H13 H 0.606157 0.329966 0.656144 0.07(2) Uiso 1 1 calc R . . . .
C14 C 0.7106(5) 0.2292(5) 0.6718(3) 0.0537(15) Uani 1 1 d . . . . .
H14 H 0.768223 0.264695 0.661860 0.08(2) Uiso 1 1 calc R . . . .
C15 C 0.7232(4) 0.1398(5) 0.6901(3) 0.0534(16) Uani 1 1 d . . . . .
H15 H 0.789726 0.113511 0.693833 0.065(19) Uiso 1 1 calc R . . . .
C16 C 0.6395(4) 0.0883(4) 0.7031(3) 0.0395(12) Uani 1 1 d . . . . .
H16 H 0.648775 0.026118 0.715044 0.052(16) Uiso 1 1 calc R . . . .
C17 C 0.4514(4) 0.0667(3) 0.7089(3) 0.0337(11) Uani 1 1 d . . . . .
H17A H 0.466576 0.004966 0.691647 0.041(14) Uiso 1 1 calc R . . . .
H17B H 0.392158 0.089477 0.674254 0.057(17) Uiso 1 1 calc R . . . .
C18 C 0.3890(4) 0.1522(3) 0.8181(3) 0.0417(13) Uani 1 1 d . . . . .
H18A H 0.447441 0.193662 0.819329 0.047(16) Uiso 1 1 calc R . . . .
H18B H 0.366830 0.147075 0.870258 0.044(15) Uiso 1 1 calc R . . . .
H18C H 0.332184 0.175411 0.782266 0.046(16) Uiso 1 1 calc R . . . .
C19 C 0.3309(5) -0.0017(4) 0.7902(4) 0.0551(15) Uani 1 1 d . . . . .
H19A H 0.308232 -0.005261 0.842281 0.053(16) Uiso 1 1 calc R . . . .
H19B H 0.351478 -0.061737 0.773934 0.07(2) Uiso 1 1 calc R . . . .
H19C H 0.274406 0.020681 0.753612 0.045(16) Uiso 1 1 calc R . . . .
C20 C 0.5053(4) 0.0258(4) 0.8460(3) 0.0455(14) Uani 1 1 d . . . . .
H20A H 0.481889 0.019264 0.897692 0.068(19) Uiso 1 1 calc R . . . .
H20B H 0.563483 0.067711 0.848793 0.07(2) Uiso 1 1 calc R . . . .
H20C H 0.526878 -0.033155 0.827850 0.07(2) 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
I1 Fe1 2.514(7) . ?
I2 Fe2 2.545(4) . ?
I3 Fe3 2.479(4) . ?
I4 Fe4 2.411(10) . ?
Br1 Fe1 2.367(7) . ?
Br2 Fe2 2.409(16) . ?
Br3 Fe3 2.452(12) . ?
Br4 Fe4 2.368(4) . ?
Fe1 Fe2 2.7463(8) . ?
Fe1 Fe3 2.7179(9) . ?
Fe1 Fe4 2.7029(8) . ?
Fe1 S1 2.3017(12) . ?
Fe1 S2 2.2460(12) . ?
Fe1 S4 2.3026(12) . ?
Fe2 Fe3 2.7489(9) . ?
Fe2 Fe4 2.7424(8) . ?
Fe2 S2 2.2966(12) . ?
Fe2 S3 2.3019(13) . ?
Fe2 S4 2.2490(12) . ?
Fe3 Fe4 2.7369(8) . ?
Fe3 S1 2.2310(12) . ?
Fe3 S2 2.3032(13) . ?
Fe3 S3 2.2966(12) . ?
Fe4 S1 2.2946(12) . ?
Fe4 S3 2.2441(12) . ?
Fe4 S4 2.3044(13) . ?
N1 C7 1.527(6) . ?
N1 C8 1.482(6) . ?
N1 C9 1.500(6) . ?
N1 C10 1.487(6) . ?
C1 C2 1.386(6) . ?
C1 C6 1.390(6) . ?
C1 C7 1.507(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.380(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.377(7) . ?
C6 H6 0.9500 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
N2 C17 1.525(6) . ?
N2 C18 1.495(6) . ?
N2 C19 1.496(7) . ?
N2 C20 1.484(6) . ?
C11 C12 1.385(7) . ?
C11 C16 1.383(6) . ?
C11 C17 1.492(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(7) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(8) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(8) . ?
C16 H16 0.9500 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 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
I1 Fe1 Fe2 154.23(17) . . ?
I1 Fe1 Fe3 140.58(17) . . ?
I1 Fe1 Fe4 136.84(13) . . ?
Br1 Fe1 I1 3.7(3) . . ?
Br1 Fe1 Fe2 150.80(18) . . ?
Br1 Fe1 Fe3 144.01(18) . . ?
Br1 Fe1 Fe4 137.39(16) . . ?
Fe3 Fe1 Fe2 60.40(2) . . ?
Fe4 Fe1 Fe2 60.43(2) . . ?
Fe4 Fe1 Fe3 60.65(2) . . ?
S1 Fe1 I1 104.92(17) . . ?
S1 Fe1 Br1 108.20(18) . . ?
S1 Fe1 Fe2 100.79(4) . . ?
S1 Fe1 Fe3 51.97(3) . . ?
S1 Fe1 Fe4 53.86(3) . . ?
S1 Fe1 S4 106.57(4) . . ?
S2 Fe1 I1 120.08(13) . . ?
S2 Fe1 Br1 120.06(16) . . ?
S2 Fe1 Fe2 53.65(3) . . ?
S2 Fe1 Fe3 54.29(4) . . ?
S2 Fe1 Fe4 102.41(4) . . ?
S2 Fe1 S1 103.90(5) . . ?
S2 Fe1 S4 102.89(4) . . ?
S4 Fe1 I1 117.10(16) . . ?
S4 Fe1 Br1 114.08(17) . . ?
S4 Fe1 Fe2 52.00(3) . . ?
S4 Fe1 Fe3 101.20(4) . . ?
S4 Fe1 Fe4 54.11(3) . . ?
I2 Fe2 Fe1 150.60(9) . . ?
I2 Fe2 Fe3 139.68(9) . . ?
I2 Fe2 Fe4 144.48(7) . . ?
Br2 Fe2 I2 3.0(5) . . ?
Br2 Fe2 Fe1 152.1(4) . . ?
Br2 Fe2 Fe3 136.6(4) . . ?
Br2 Fe2 Fe4 145.1(4) . . ?
Fe1 Fe2 Fe3 59.29(2) . . ?
Fe4 Fe2 Fe1 59.00(2) . . ?
Fe4 Fe2 Fe3 59.79(2) . . ?
S2 Fe2 I2 115.21(8) . . ?
S2 Fe2 Br2 113.9(4) . . ?
S2 Fe2 Fe1 51.96(3) . . ?
S2 Fe2 Fe3 53.41(3) . . ?
S2 Fe2 Fe4 99.90(4) . . ?
S2 Fe2 S3 105.17(5) . . ?
S3 Fe2 I2 110.10(9) . . ?
S3 Fe2 Br2 108.2(4) . . ?
S3 Fe2 Fe1 99.20(3) . . ?
S3 Fe2 Fe3 53.20(3) . . ?
S3 Fe2 Fe4 51.94(3) . . ?
S4 Fe2 I2 118.50(9) . . ?
S4 Fe2 Br2 121.5(4) . . ?
S4 Fe2 Fe1 53.78(3) . . ?
S4 Fe2 Fe3 101.69(4) . . ?
S4 Fe2 Fe4 53.90(3) . . ?
S4 Fe2 S2 102.99(5) . . ?
S4 Fe2 S3 103.45(5) . . ?
I3 Fe3 Fe1 144.15(11) . . ?
I3 Fe3 Fe2 140.88(11) . . ?
I3 Fe3 Fe4 149.05(11) . . ?
Br3 Fe3 I3 5.4(4) . . ?
Br3 Fe3 Fe1 149.5(3) . . ?
Br3 Fe3 Fe2 139.1(3) . . ?
Br3 Fe3 Fe4 145.2(3) . . ?
Fe1 Fe3 Fe2 60.31(2) . . ?
Fe1 Fe3 Fe4 59.40(2) . . ?
Fe4 Fe3 Fe2 59.99(2) . . ?
S1 Fe3 I3 116.46(12) . . ?
S1 Fe3 Br3 118.2(3) . . ?
S1 Fe3 Fe1 54.36(3) . . ?
S1 Fe3 Fe2 102.58(4) . . ?
S1 Fe3 Fe4 53.85(3) . . ?
S1 Fe3 S2 104.33(5) . . ?
S1 Fe3 S3 103.14(4) . . ?
S2 Fe3 I3 111.04(12) . . ?
S2 Fe3 Br3 114.5(3) . . ?
S2 Fe3 Fe1 52.35(3) . . ?
S2 Fe3 Fe2 53.19(3) . . ?
S2 Fe3 Fe4 99.88(4) . . ?
S3 Fe3 I3 115.50(12) . . ?
S3 Fe3 Br3 110.2(3) . . ?
S3 Fe3 Fe1 100.16(4) . . ?
S3 Fe3 Fe2 53.38(3) . . ?
S3 Fe3 Fe4 52.06(3) . . ?
S3 Fe3 S2 105.13(4) . . ?
I4 Fe4 Fe1 138.1(2) . . ?
I4 Fe4 Fe2 147.8(3) . . ?
I4 Fe4 Fe3 147.0(2) . . ?
Br4 Fe4 I4 2.4(3) . . ?
Br4 Fe4 Fe1 137.27(9) . . ?
Br4 Fe4 Fe2 150.13(10) . . ?
Br4 Fe4 Fe3 145.17(9) . . ?
Fe1 Fe4 Fe2 60.57(2) . . ?
Fe1 Fe4 Fe3 59.95(2) . . ?
Fe3 Fe4 Fe2 60.22(2) . . ?
S1 Fe4 I4 110.9(3) . . ?
S1 Fe4 Br4 108.53(11) . . ?
S1 Fe4 Fe1 54.10(3) . . ?
S1 Fe4 Fe2 101.09(4) . . ?
S1 Fe4 Fe3 51.74(3) . . ?
S1 Fe4 S4 106.75(4) . . ?
S3 Fe4 I4 119.9(3) . . ?
S3 Fe4 Br4 120.58(9) . . ?
S3 Fe4 Fe1 102.00(4) . . ?
S3 Fe4 Fe2 53.87(3) . . ?
S3 Fe4 Fe3 53.81(3) . . ?
S3 Fe4 S1 102.79(4) . . ?
S3 Fe4 S4 103.52(4) . . ?
S4 Fe4 I4 111.9(2) . . ?
S4 Fe4 Br4 113.46(9) . . ?
S4 Fe4 Fe1 54.05(3) . . ?
S4 Fe4 Fe2 52.05(3) . . ?
S4 Fe4 Fe3 100.59(4) . . ?
Fe3 S1 Fe1 73.67(4) . . ?
Fe3 S1 Fe4 74.41(4) . . ?
Fe4 S1 Fe1 72.04(4) . . ?
Fe1 S2 Fe2 74.39(4) . . ?
Fe1 S2 Fe3 73.36(4) . . ?
Fe2 S2 Fe3 73.40(4) . . ?
Fe3 S3 Fe2 73.42(4) . . ?
Fe4 S3 Fe2 74.19(4) . . ?
Fe4 S3 Fe3 74.13(4) . . ?
Fe1 S4 Fe4 71.84(4) . . ?
Fe2 S4 Fe1 74.21(4) . . ?
Fe2 S4 Fe4 74.05(4) . . ?
C8 N1 C7 111.5(4) . . ?
C8 N1 C9 109.2(4) . . ?
C8 N1 C10 109.3(4) . . ?
C9 N1 C7 106.9(4) . . ?
C10 N1 C7 110.6(4) . . ?
C10 N1 C9 109.3(4) . . ?
C2 C1 C6 119.0(4) . . ?
C2 C1 C7 120.1(4) . . ?
C6 C1 C7 120.9(4) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 C1 120.6(5) . . ?
C3 C2 H2 119.7 . . ?
C2 C3 H3 120.2 . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3 120.2 . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H4 119.9 . . ?
C4 C5 H5 119.9 . . ?
C6 C5 C4 120.1(5) . . ?
C6 C5 H5 119.9 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.3(5) . . ?
C5 C6 H6 119.8 . . ?
N1 C7 H7A 108.8 . . ?
N1 C7 H7B 108.8 . . ?
C1 C7 N1 113.7(3) . . ?
C1 C7 H7A 108.8 . . ?
C1 C7 H7B 108.8 . . ?
H7A C7 H7B 107.7 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 H9A 109.5 . . ?
N1 C9 H9B 109.5 . . ?
N1 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N1 C10 H10A 109.5 . . ?
N1 C10 H10B 109.5 . . ?
N1 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C18 N2 C17 110.6(4) . . ?
C18 N2 C19 109.1(4) . . ?
C19 N2 C17 107.8(4) . . ?
C20 N2 C17 111.1(4) . . ?
C20 N2 C18 109.4(4) . . ?
C20 N2 C19 108.7(4) . . ?
C12 C11 C17 121.0(4) . . ?
C16 C11 C12 118.4(5) . . ?
C16 C11 C17 120.4(4) . . ?
C11 C12 H12 119.9 . . ?
C11 C12 C13 120.1(5) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.2(5) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.0 . . ?
C15 C14 C13 120.0(6) . . ?
C15 C14 H14 120.0 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(5) . . ?
C16 C15 H15 120.1 . . ?
C11 C16 H16 119.3 . . ?
C15 C16 C11 121.4(5) . . ?
C15 C16 H16 119.3 . . ?
N2 C17 H17A 108.4 . . ?
N2 C17 H17B 108.4 . . ?
C11 C17 N2 115.4(4) . . ?
C11 C17 H17A 108.4 . . ?
C11 C17 H17B 108.4 . . ?
H17A C17 H17B 107.5 . . ?
N2 C18 H18A 109.5 . . ?
N2 C18 H18B 109.5 . . ?
N2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C19 H19A 109.5 . . ?
N2 C19 H19B 109.5 . . ?
N2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20A 109.5 . . ?
N2 C20 H20B 109.5 . . ?
N2 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 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
C1 C2 C3 C4 0.6(7) . . . . ?
C2 C1 C6 C5 3.1(6) . . . . ?
C2 C1 C7 N1 -90.4(5) . . . . ?
C2 C3 C4 C5 1.1(7) . . . . ?
C3 C4 C5 C6 -0.7(7) . . . . ?
C4 C5 C6 C1 -1.4(7) . . . . ?
C6 C1 C2 C3 -2.7(6) . . . . ?
C6 C1 C7 N1 90.9(5) . . . . ?
C7 C1 C2 C3 178.6(4) . . . . ?
C7 C1 C6 C5 -178.2(4) . . . . ?
C8 N1 C7 C1 -59.9(5) . . . . ?
C9 N1 C7 C1 -179.1(4) . . . . ?
C10 N1 C7 C1 62.0(5) . . . . ?
C11 C12 C13 C14 1.6(7) . . . . ?
C12 C11 C16 C15 1.1(7) . . . . ?
C12 C11 C17 N2 -91.0(5) . . . . ?
C12 C13 C14 C15 -1.4(8) . . . . ?
C13 C14 C15 C16 1.1(8) . . . . ?
C14 C15 C16 C11 -0.9(8) . . . . ?
C16 C11 C12 C13 -1.4(7) . . . . ?
C16 C11 C17 N2 93.8(5) . . . . ?
C17 C11 C12 C13 -176.7(4) . . . . ?
C17 C11 C16 C15 176.4(5) . . . . ?
C18 N2 C17 C11 62.4(5) . . . . ?
C19 N2 C17 C11 -178.4(4) . . . . ?
C20 N2 C17 C11 -59.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 1.021(9)
2 -0.021(9)

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_chemical_properties_physical    Air-sensitive
_exptl_crystal_preparation       'Magnetic properties'
