# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Cu-I
_database_code_depnum_ccdc_archive 'CCDC 2069828'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-03-11 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H15 Cu Fe N2 S2'
_chemical_formula_sum            'C15 H15 Cu Fe N2 S2'
_chemical_formula_weight         406.80

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.1803(7)
_cell_length_b                   9.4604(3)
_cell_length_c                   9.0591(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.762(4)
_cell_angle_gamma                90
_cell_volume                     1535.54(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4972
_cell_measurement_theta_min      4.0060
_cell_measurement_theta_max      29.0470

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.760
_exptl_crystal_F_000             824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    2.593
_shelx_estimated_absorpt_T_min   0.625
_shelx_estimated_absorpt_T_max   0.782
_exptl_absorpt_correction_T_min  0.91915
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.67a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.857
_oxdiff_exptl_absorpt_empirical_full_max 1.097
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            13383
_diffrn_reflns_av_unetI/netI     0.0409
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.411
_diffrn_reflns_theta_max         29.479
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.878
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.878
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3748
_reflns_number_gt                3059
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_cell_refinement       'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.67a (Rigaku OD, 2019)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0285P)²+1.1136P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3748
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0376
_refine_ls_wR_factor_ref         0.0775
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.37379(2) -0.02231(4) 0.26901(4) 0.01739(10) Uani 1 1 d . . . . .
C1 C 0.35532(18) -0.2207(3) 0.1837(3) 0.0330(7) Uani 1 1 d . . . . .
H1 H 0.320736 -0.287181 0.210595 0.040 Uiso 1 1 calc R U . . .
C2 C 0.34028(18) -0.1196(3) 0.0679(3) 0.0335(7) Uani 1 1 d . . . . .
H2 H 0.293993 -0.106202 0.002931 0.040 Uiso 1 1 calc R U . . .
C3 C 0.4066(2) -0.0420(3) 0.0660(3) 0.0374(8) Uani 1 1 d . . . . .
H3 H 0.412623 0.033228 -0.000363 0.045 Uiso 1 1 calc R U . . .
C4 C 0.46226(18) -0.0959(3) 0.1800(4) 0.0366(8) Uani 1 1 d . . . . .
H4 H 0.512341 -0.063533 0.203772 0.044 Uiso 1 1 calc R U . . .
C5 C 0.43020(19) -0.2061(3) 0.2522(3) 0.0343(7) Uani 1 1 d . . . . .
H5 H 0.454993 -0.261070 0.333382 0.041 Uiso 1 1 calc R U . . .
C6 C 0.35290(15) 0.1866(3) 0.3031(3) 0.0222(6) Uani 1 1 d . . . . .
H6 H 0.357463 0.263039 0.237338 0.027 Uiso 1 1 calc R U . . .
C7 C 0.40975(16) 0.1364(3) 0.4180(3) 0.0230(6) Uani 1 1 d . . . . .
H7 H 0.459122 0.172483 0.441530 0.028 Uiso 1 1 calc R U . . .
C8 C 0.37995(16) 0.0229(3) 0.4917(3) 0.0220(6) Uani 1 1 d . . . . .
H8 H 0.405796 -0.029774 0.573662 0.026 Uiso 1 1 calc R U . . .
C9 C 0.30453(16) 0.0016(3) 0.4212(3) 0.0202(6) Uani 1 1 d . . . . .
H9 H 0.271286 -0.067575 0.448041 0.024 Uiso 1 1 calc R U . . .
C10 C 0.28775(15) 0.1027(3) 0.3031(3) 0.0180(5) Uani 1 1 d . . . . .
C11 C 0.21616(15) 0.1140(3) 0.1941(3) 0.0231(6) Uani 1 1 d . . . . .
H11A H 0.223768 0.176953 0.110677 0.028 Uiso 1 1 calc R U . . .
H11B H 0.202282 0.019372 0.151569 0.028 Uiso 1 1 calc R U . . .
N1 N 0.15434(12) 0.1698(2) 0.2642(2) 0.0199(5) Uani 1 1 d . . . . .
C12 C 0.10465(18) 0.0712(3) 0.3213(4) 0.0374(8) Uani 1 1 d . . . . .
H12A H 0.132818 0.016486 0.405558 0.045 Uiso 1 1 calc R U . . .
H12B H 0.083594 0.003995 0.241455 0.045 Uiso 1 1 calc R U . . .
C13 C 0.04326(18) 0.1508(3) 0.3733(4) 0.0395(8) Uani 1 1 d . . . . .
H13A H 0.038606 0.121515 0.476204 0.047 Uiso 1 1 calc R U . . .
H13B H -0.004715 0.131700 0.306545 0.047 Uiso 1 1 calc R U . . .
C14 C 0.14362(15) 0.3057(3) 0.2847(3) 0.0201(6) Uani 1 1 d . . . . .
S1 S 0.06578(4) 0.33754(7) 0.36970(9) 0.02807(17) Uani 1 1 d . . . . .
S2 S 0.19679(5) 0.43534(7) 0.23200(9) 0.03047(19) Uani 1 1 d . . . . .
Cu Cu 0.14508(2) 0.64839(3) 0.27750(4) 0.02446(10) Uani 1 1 d . . . . .
C15 C 0.13171(16) 0.7105(3) 0.4721(3) 0.0239(6) Uani 1 1 d . . . . .
N2 N 0.13305(14) 0.7511(2) 0.5857(3) 0.0309(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C10 2.026(2) . ?
Fe C9 2.031(3) . ?
Fe C3 2.036(3) . ?
Fe C1 2.036(3) . ?
Fe C5 2.037(3) . ?
Fe C4 2.040(3) . ?
Fe C2 2.040(3) . ?
Fe C6 2.045(3) . ?
Fe C8 2.046(3) . ?
Fe C7 2.051(3) . ?
C1 C5 1.404(4) . ?
C1 C2 1.411(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.414(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.413(5) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(5) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.418(4) . ?
C6 C10 1.425(4) . ?
C6 H6 0.9500 . ?
C7 C8 1.419(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.425(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.429(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.499(4) . ?
C11 N1 1.479(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N1 C14 1.319(3) . ?
N1 C12 1.453(4) . ?
C12 C13 1.488(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 S1 1.815(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 S2 1.680(3) . ?
C14 S1 1.748(3) . ?
S2 Cu 2.2908(8) . ?
Cu C15 1.912(3) . ?
Cu N2 1.960(3) 4_575 ?
C15 N2 1.095(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Fe C9 41.24(10) . . ?
C10 Fe C3 122.89(12) . . ?
C9 Fe C3 158.99(13) . . ?
C10 Fe C1 120.95(12) . . ?
C9 Fe C1 106.21(11) . . ?
C3 Fe C1 68.11(13) . . ?
C10 Fe C5 157.08(12) . . ?
C9 Fe C5 121.58(12) . . ?
C3 Fe C5 68.05(13) . . ?
C1 Fe C5 40.33(12) . . ?
C10 Fe C4 160.11(13) . . ?
C9 Fe C4 158.01(13) . . ?
C3 Fe C4 40.58(13) . . ?
C1 Fe C4 68.02(12) . . ?
C5 Fe C4 40.41(13) . . ?
C10 Fe C2 106.16(11) . . ?
C9 Fe C2 122.07(12) . . ?
C3 Fe C2 40.59(13) . . ?
C1 Fe C2 40.52(13) . . ?
C5 Fe C2 68.04(13) . . ?
C4 Fe C2 68.23(13) . . ?
C10 Fe C6 40.98(11) . . ?
C9 Fe C6 68.75(10) . . ?
C3 Fe C6 108.38(12) . . ?
C1 Fe C6 157.67(12) . . ?
C5 Fe C6 160.80(13) . . ?
C4 Fe C6 124.64(12) . . ?
C2 Fe C6 122.41(12) . . ?
C10 Fe C8 69.04(11) . . ?
C9 Fe C8 40.91(11) . . ?
C3 Fe C8 159.10(13) . . ?
C1 Fe C8 123.02(12) . . ?
C5 Fe C8 107.93(12) . . ?
C4 Fe C8 123.08(13) . . ?
C2 Fe C8 158.87(13) . . ?
C6 Fe C8 68.27(11) . . ?
C10 Fe C7 68.92(11) . . ?
C9 Fe C7 68.70(11) . . ?
C3 Fe C7 123.52(13) . . ?
C1 Fe C7 159.83(12) . . ?
C5 Fe C7 124.45(12) . . ?
C4 Fe C7 108.98(12) . . ?
C2 Fe C7 158.74(12) . . ?
C6 Fe C7 40.52(11) . . ?
C8 Fe C7 40.54(11) . . ?
C5 C1 C2 108.2(3) . . ?
C5 C1 Fe 69.88(16) . . ?
C2 C1 Fe 69.91(16) . . ?
C5 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
Fe C1 H1 125.9 . . ?
C1 C2 C3 107.6(3) . . ?
C1 C2 Fe 69.57(16) . . ?
C3 C2 Fe 69.53(17) . . ?
C1 C2 H2 126.2 . . ?
C3 C2 H2 126.2 . . ?
Fe C2 H2 126.3 . . ?
C4 C3 C2 108.1(3) . . ?
C4 C3 Fe 69.86(17) . . ?
C2 C3 Fe 69.88(16) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe C3 H3 125.9 . . ?
C5 C4 C3 107.7(3) . . ?
C5 C4 Fe 69.69(17) . . ?
C3 C4 Fe 69.56(17) . . ?
C5 C4 H4 126.1 . . ?
C3 C4 H4 126.1 . . ?
Fe C4 H4 126.2 . . ?
C1 C5 C4 108.3(3) . . ?
C1 C5 Fe 69.79(17) . . ?
C4 C5 Fe 69.89(17) . . ?
C1 C5 H5 125.8 . . ?
C4 C5 H5 125.8 . . ?
Fe C5 H5 126.0 . . ?
C7 C6 C10 108.4(2) . . ?
C7 C6 Fe 69.93(15) . . ?
C10 C6 Fe 68.79(14) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe C6 H6 127.1 . . ?
C6 C7 C8 108.0(2) . . ?
C6 C7 Fe 69.55(15) . . ?
C8 C7 Fe 69.56(15) . . ?
C6 C7 H7 126.0 . . ?
C8 C7 H7 126.0 . . ?
Fe C7 H7 126.5 . . ?
C7 C8 C9 108.1(2) . . ?
C7 C8 Fe 69.89(15) . . ?
C9 C8 Fe 68.99(15) . . ?
C7 C8 H8 125.9 . . ?
C9 C8 H8 125.9 . . ?
Fe C8 H8 126.8 . . ?
C8 C9 C10 107.9(2) . . ?
C8 C9 Fe 70.10(15) . . ?
C10 C9 Fe 69.18(14) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
Fe C9 H9 126.2 . . ?
C6 C10 C9 107.5(2) . . ?
C6 C10 C11 126.1(2) . . ?
C9 C10 C11 126.3(2) . . ?
C6 C10 Fe 70.23(15) . . ?
C9 C10 Fe 69.58(14) . . ?
C11 C10 Fe 123.20(17) . . ?
N1 C11 C10 112.4(2) . . ?
N1 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
N1 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.9 . . ?
C14 N1 C12 117.4(2) . . ?
C14 N1 C11 123.4(2) . . ?
C12 N1 C11 119.2(2) . . ?
N1 C12 C13 109.4(2) . . ?
N1 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
N1 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C12 C13 S1 107.7(2) . . ?
C12 C13 H13A 110.2 . . ?
S1 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
S1 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N1 C14 S2 124.5(2) . . ?
N1 C14 S1 112.3(2) . . ?
S2 C14 S1 123.19(15) . . ?
C14 S1 C13 92.43(14) . . ?
C14 S2 Cu 108.52(9) . . ?
C15 Cu N2 130.97(10) . 4_575 ?
C15 Cu S2 123.80(8) . . ?
N2 Cu S2 104.76(7) 4_575 . ?
N2 C15 Cu 171.2(3) . . ?
C15 N2 Cu 170.0(2) . 4_576 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.2(3) . . . . ?
Fe C1 C2 C3 59.35(19) . . . . ?
C5 C1 C2 Fe -59.59(19) . . . . ?
C1 C2 C3 C4 0.3(3) . . . . ?
Fe C2 C3 C4 59.6(2) . . . . ?
C1 C2 C3 Fe -59.38(19) . . . . ?
C2 C3 C4 C5 -0.2(3) . . . . ?
Fe C3 C4 C5 59.5(2) . . . . ?
C2 C3 C4 Fe -59.7(2) . . . . ?
C2 C1 C5 C4 0.1(3) . . . . ?
Fe C1 C5 C4 -59.5(2) . . . . ?
C2 C1 C5 Fe 59.61(19) . . . . ?
C3 C4 C5 C1 0.0(3) . . . . ?
Fe C4 C5 C1 59.43(19) . . . . ?
C3 C4 C5 Fe -59.4(2) . . . . ?
C10 C6 C7 C8 -1.0(3) . . . . ?
Fe C6 C7 C8 -59.13(18) . . . . ?
C10 C6 C7 Fe 58.15(17) . . . . ?
C6 C7 C8 C9 0.6(3) . . . . ?
Fe C7 C8 C9 -58.55(18) . . . . ?
C6 C7 C8 Fe 59.12(18) . . . . ?
C7 C8 C9 C10 0.1(3) . . . . ?
Fe C8 C9 C10 -59.05(17) . . . . ?
C7 C8 C9 Fe 59.11(18) . . . . ?
C7 C6 C10 C9 1.0(3) . . . . ?
Fe C6 C10 C9 59.87(17) . . . . ?
C7 C6 C10 C11 -176.1(2) . . . . ?
Fe C6 C10 C11 -117.3(2) . . . . ?
C7 C6 C10 Fe -58.85(18) . . . . ?
C8 C9 C10 C6 -0.7(3) . . . . ?
Fe C9 C10 C6 -60.28(17) . . . . ?
C8 C9 C10 C11 176.5(2) . . . . ?
Fe C9 C10 C11 116.8(2) . . . . ?
C8 C9 C10 Fe 59.62(17) . . . . ?
C6 C10 C11 N1 -111.1(3) . . . . ?
C9 C10 C11 N1 72.3(3) . . . . ?
Fe C10 C11 N1 160.20(17) . . . . ?
C10 C11 N1 C14 82.5(3) . . . . ?
C10 C11 N1 C12 -94.0(3) . . . . ?
C14 N1 C12 C13 8.4(4) . . . . ?
C11 N1 C12 C13 -174.8(3) . . . . ?
N1 C12 C13 S1 -8.9(4) . . . . ?
C12 N1 C14 S2 177.9(2) . . . . ?
C11 N1 C14 S2 1.2(4) . . . . ?
C12 N1 C14 S1 -3.5(3) . . . . ?
C11 N1 C14 S1 179.82(19) . . . . ?
N1 C14 S1 C13 -1.9(2) . . . . ?
S2 C14 S1 C13 176.7(2) . . . . ?
C12 C13 S1 C14 6.3(3) . . . . ?
N1 C14 S2 Cu 175.0(2) . . . . ?
S1 C14 S2 Cu -3.47(19) . . . . ?

_refine_diff_density_max         0.646
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.087



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: DMSO'
####################################################################### 
# 
# 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_FcAgCN
_database_code_depnum_ccdc_archive 'CCDC 2105377'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C15 H15 Ag Fe N2 S2'
_chemical_formula_sum            'C15 H15 Ag Fe N2 S2'
_chemical_formula_weight         451.13

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   18.0463(4)
_cell_length_b                   9.80453(19)
_cell_length_c                   9.3793(2)
_cell_angle_alpha                90
_cell_angle_beta                 100.689(2)
_cell_angle_gamma                90
_cell_volume                     1630.74(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    14154
_cell_measurement_theta_min      3.3510
_cell_measurement_theta_max      30.0740

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.837
_exptl_crystal_F_000             896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.499
_exptl_crystal_size_mid          0.487
_exptl_crystal_size_min          0.176
_exptl_absorpt_coefficient_mu    2.339
_shelx_estimated_absorpt_T_min   0.388
_shelx_estimated_absorpt_T_max   0.684
_exptl_absorpt_correction_T_min  0.53985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.811
_oxdiff_exptl_absorpt_empirical_full_max 1.601
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_detector                 
"CCD plate'_diffrn_measurement_method '\w scans"
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            26696
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.033
_diffrn_reflns_theta_max         30.332
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.923
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.923
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.923
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4520
_reflns_number_gt                4092
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0178P)²+1.4210P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4520
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0586
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.37859(2) 0.53418(3) 0.76680(3) 0.02343(7) Uani 1 1 d . . . . .
C1 C 0.47001(15) 0.6044(3) 0.6898(3) 0.0447(7) Uani 1 1 d . . . . .
H1 H 0.520387 0.572761 0.717551 0.054 Uiso 1 1 calc R U . . .
C2 C 0.43679(17) 0.7108(3) 0.7559(3) 0.0460(7) Uani 1 1 d . . . . .
H2 H 0.460892 0.763874 0.835946 0.055 Uiso 1 1 calc R U . . .
C3 C 0.36119(16) 0.7257(3) 0.6826(3) 0.0479(7) Uani 1 1 d . . . . .
H3 H 0.325726 0.790124 0.704954 0.058 Uiso 1 1 calc R U . . .
C4 C 0.34798(15) 0.6280(3) 0.5709(3) 0.0469(7) Uani 1 1 d . . . . .
H4 H 0.301987 0.614835 0.504426 0.056 Uiso 1 1 calc R U . . .
C5 C 0.41559(16) 0.5524(3) 0.5750(3) 0.0463(7) Uani 1 1 d . . . . .
H5 H 0.422820 0.479900 0.511833 0.056 Uiso 1 1 calc R U . . .
C6 C 0.30663(12) 0.5125(2) 0.9078(2) 0.0246(4) Uani 1 1 d . . . . .
H6 H 0.273469 0.580074 0.932482 0.030 Uiso 1 1 calc R U . . .
C7 C 0.38187(12) 0.4888(2) 0.9807(2) 0.0274(4) Uani 1 1 d . . . . .
H7 H 0.407863 0.538131 1.062036 0.033 Uiso 1 1 calc R U . . .
C8 C 0.41133(12) 0.3784(2) 0.9104(2) 0.0278(4) Uani 1 1 d . . . . .
H8 H 0.460563 0.341025 0.936450 0.033 Uiso 1 1 calc R U . . .
C9 C 0.35435(12) 0.3335(2) 0.7945(2) 0.0277(4) Uani 1 1 d . . . . .
H9 H 0.358688 0.260337 0.730104 0.033 Uiso 1 1 calc R U . . .
C10 C 0.28943(12) 0.4175(2) 0.7914(2) 0.0225(4) Uani 1 1 d . . . . .
C11 C 0.21765(12) 0.4095(2) 0.6836(2) 0.0271(4) Uani 1 1 d . . . . .
H11A H 0.203859 0.501797 0.644691 0.033 Uiso 1 1 calc R U . . .
H11B H 0.225213 0.350698 0.601683 0.033 Uiso 1 1 calc R U . . .
N1 N 0.15555(10) 0.35418(18) 0.74823(19) 0.0247(4) Uani 1 1 d . . . . .
C12 C 0.10505(19) 0.4464(3) 0.8033(4) 0.0615(10) Uani 1 1 d . . . . .
H12A H 0.079801 0.506198 0.723856 0.074 Uiso 1 1 calc R U . . .
H12B H 0.134311 0.504985 0.879596 0.074 Uiso 1 1 calc R U . . .
C13 C 0.04794(16) 0.3701(3) 0.8638(4) 0.0477(7) Uani 1 1 d . . . . .
H13A H -0.003031 0.389397 0.807569 0.057 Uiso 1 1 calc R U . . .
H13B H 0.049206 0.397120 0.965971 0.057 Uiso 1 1 calc R U . . .
C14 C 0.14601(11) 0.2232(2) 0.7689(2) 0.0245(4) Uani 1 1 d . . . . .
S1 S 0.06965(3) 0.19010(6) 0.85344(7) 0.03500(13) Uani 1 1 d . . . . .
Ag Ag 0.14784(2) -0.11361(2) 0.79408(2) 0.03112(6) Uani 1 1 d . . . . .
S2 S 0.20014(4) 0.09927(6) 0.71714(7) 0.03670(14) Uani 1 1 d . . . . .
C15 C 0.12889(15) -0.2141(2) 0.9802(3) 0.0366(5) Uani 1 1 d . . . . .
N2 N 0.12413(15) -0.2688(2) 1.0817(3) 0.0495(6) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C10 2.022(2) . ?
Fe C6 2.029(2) . ?
Fe C4 2.037(2) . ?
Fe C2 2.038(2) . ?
Fe C3 2.038(3) . ?
Fe C1 2.039(2) . ?
Fe C5 2.039(2) . ?
Fe C9 2.043(2) . ?
Fe C7 2.045(2) . ?
Fe C8 2.050(2) . ?
C1 C2 1.404(4) . ?
C1 C5 1.411(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.417(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.407(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.422(4) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.421(3) . ?
C6 C10 1.425(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.421(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.421(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.428(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.490(3) . ?
C11 N1 1.473(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
N1 C14 1.315(3) . ?
N1 C12 1.446(3) . ?
C12 C13 1.470(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 S1 1.815(3) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 S2 1.686(2) . ?
C14 S1 1.743(2) . ?
Ag C15 2.087(3) . ?
Ag N2 2.273(2) 4 ?
Ag S2 2.4537(6) . ?
C15 N2 1.109(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C10 Fe C6 41.17(8) . . ?
C10 Fe C4 105.67(10) . . ?
C6 Fe C4 122.41(10) . . ?
C10 Fe C2 156.21(11) . . ?
C6 Fe C2 121.34(11) . . ?
C4 Fe C2 68.10(11) . . ?
C10 Fe C3 119.79(10) . . ?
C6 Fe C3 106.13(10) . . ?
C4 Fe C3 40.39(12) . . ?
C2 Fe C3 40.67(11) . . ?
C10 Fe C1 160.81(11) . . ?
C6 Fe C1 157.48(11) . . ?
C4 Fe C1 68.29(11) . . ?
C2 Fe C1 40.28(12) . . ?
C3 Fe C1 68.20(12) . . ?
C10 Fe C5 123.23(10) . . ?
C6 Fe C5 159.69(11) . . ?
C4 Fe C5 40.83(12) . . ?
C2 Fe C5 67.98(12) . . ?
C3 Fe C5 68.27(13) . . ?
C1 Fe C5 40.47(11) . . ?
C10 Fe C9 41.13(8) . . ?
C6 Fe C9 68.79(9) . . ?
C4 Fe C9 121.38(11) . . ?
C2 Fe C9 161.73(11) . . ?
C3 Fe C9 156.24(11) . . ?
C1 Fe C9 125.20(11) . . ?
C5 Fe C9 108.02(11) . . ?
C10 Fe C7 69.13(8) . . ?
C6 Fe C7 40.83(9) . . ?
C4 Fe C7 159.49(11) . . ?
C2 Fe C7 108.23(10) . . ?
C3 Fe C7 123.68(11) . . ?
C1 Fe C7 122.87(10) . . ?
C5 Fe C7 158.39(11) . . ?
C9 Fe C7 68.53(9) . . ?
C10 Fe C8 69.00(8) . . ?
C6 Fe C8 68.58(9) . . ?
C4 Fe C8 157.82(12) . . ?
C2 Fe C8 125.31(10) . . ?
C3 Fe C8 161.06(11) . . ?
C1 Fe C8 109.31(10) . . ?
C5 Fe C8 122.91(11) . . ?
C9 Fe C8 40.63(9) . . ?
C7 Fe C8 40.62(9) . . ?
C2 C1 C5 108.1(3) . . ?
C2 C1 Fe 69.82(14) . . ?
C5 C1 Fe 69.76(14) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 H1 125.9 . . ?
Fe C1 H1 126.1 . . ?
C1 C2 C3 108.3(3) . . ?
C1 C2 Fe 69.90(15) . . ?
C3 C2 Fe 69.68(15) . . ?
C1 C2 H2 125.9 . . ?
C3 C2 H2 125.9 . . ?
Fe C2 H2 126.1 . . ?
C4 C3 C2 107.8(3) . . ?
C4 C3 Fe 69.76(15) . . ?
C2 C3 Fe 69.65(15) . . ?
C4 C3 H3 126.1 . . ?
C2 C3 H3 126.1 . . ?
Fe C3 H3 126.1 . . ?
C3 C4 C5 108.0(2) . . ?
C3 C4 Fe 69.85(15) . . ?
C5 C4 Fe 69.66(15) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe C4 H4 126.0 . . ?
C1 C5 C4 107.8(3) . . ?
C1 C5 Fe 69.77(15) . . ?
C4 C5 Fe 69.51(14) . . ?
C1 C5 H5 126.1 . . ?
C4 C5 H5 126.1 . . ?
Fe C5 H5 126.2 . . ?
C7 C6 C10 108.36(19) . . ?
C7 C6 Fe 70.19(12) . . ?
C10 C6 Fe 69.15(11) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe C6 H6 126.4 . . ?
C6 C7 C8 107.88(19) . . ?
C6 C7 Fe 68.98(12) . . ?
C8 C7 Fe 69.87(12) . . ?
C6 C7 H7 126.1 . . ?
C8 C7 H7 126.1 . . ?
Fe C7 H7 126.7 . . ?
C9 C8 C7 108.13(19) . . ?
C9 C8 Fe 69.40(12) . . ?
C7 C8 Fe 69.51(12) . . ?
C9 C8 H8 125.9 . . ?
C7 C8 H8 125.9 . . ?
Fe C8 H8 126.7 . . ?
C8 C9 C10 108.13(19) . . ?
C8 C9 Fe 69.96(12) . . ?
C10 C9 Fe 68.67(12) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
Fe C9 H9 127.0 . . ?
C6 C10 C9 107.49(18) . . ?
C6 C10 C11 126.35(19) . . ?
C9 C10 C11 126.1(2) . . ?
C6 C10 Fe 69.68(11) . . ?
C9 C10 Fe 70.20(12) . . ?
C11 C10 Fe 124.18(14) . . ?
N1 C11 C10 111.82(17) . . ?
N1 C11 H11A 109.3 . . ?
C10 C11 H11A 109.3 . . ?
N1 C11 H11B 109.3 . . ?
C10 C11 H11B 109.3 . . ?
H11A C11 H11B 107.9 . . ?
C14 N1 C12 116.7(2) . . ?
C14 N1 C11 123.42(18) . . ?
C12 N1 C11 119.65(19) . . ?
N1 C12 C13 110.7(2) . . ?
N1 C12 H12A 109.5 . . ?
C13 C12 H12A 109.5 . . ?
N1 C12 H12B 109.5 . . ?
C13 C12 H12B 109.5 . . ?
H12A C12 H12B 108.1 . . ?
C12 C13 S1 107.48(19) . . ?
C12 C13 H13A 110.2 . . ?
S1 C13 H13A 110.2 . . ?
C12 C13 H13B 110.2 . . ?
S1 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N1 C14 S2 124.24(17) . . ?
N1 C14 S1 112.64(16) . . ?
S2 C14 S1 123.11(13) . . ?
C14 S1 C13 92.31(12) . . ?
C15 Ag N2 117.39(9) . 4 ?
C15 Ag S2 141.19(7) . . ?
N2 Ag S2 101.19(6) 4 . ?
C14 S2 Ag 104.67(8) . . ?
N2 C15 Ag 175.1(3) . . ?
C15 N2 Ag 164.8(3) . 4_556 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 0.1(3) . . . . ?
Fe C1 C2 C3 -59.30(17) . . . . ?
C5 C1 C2 Fe 59.44(18) . . . . ?
C1 C2 C3 C4 -0.1(3) . . . . ?
Fe C2 C3 C4 -59.55(17) . . . . ?
C1 C2 C3 Fe 59.44(17) . . . . ?
C2 C3 C4 C5 0.0(3) . . . . ?
Fe C3 C4 C5 -59.45(18) . . . . ?
C2 C3 C4 Fe 59.48(17) . . . . ?
C2 C1 C5 C4 -0.1(3) . . . . ?
Fe C1 C5 C4 59.36(17) . . . . ?
C2 C1 C5 Fe -59.48(17) . . . . ?
C3 C4 C5 C1 0.1(3) . . . . ?
Fe C4 C5 C1 -59.52(18) . . . . ?
C3 C4 C5 Fe 59.58(17) . . . . ?
C10 C6 C7 C8 -0.5(2) . . . . ?
Fe C6 C7 C8 -59.24(15) . . . . ?
C10 C6 C7 Fe 58.79(14) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
Fe C7 C8 C9 -58.84(15) . . . . ?
C6 C7 C8 Fe 58.69(14) . . . . ?
C7 C8 C9 C10 0.7(2) . . . . ?
Fe C8 C9 C10 -58.21(15) . . . . ?
C7 C8 C9 Fe 58.91(15) . . . . ?
C7 C6 C10 C9 0.9(2) . . . . ?
Fe C6 C10 C9 60.31(14) . . . . ?
C7 C6 C10 C11 -177.55(19) . . . . ?
Fe C6 C10 C11 -118.1(2) . . . . ?
C7 C6 C10 Fe -59.43(14) . . . . ?
C8 C9 C10 C6 -1.0(2) . . . . ?
Fe C9 C10 C6 -59.98(14) . . . . ?
C8 C9 C10 C11 177.47(19) . . . . ?
Fe C9 C10 C11 118.5(2) . . . . ?
C8 C9 C10 Fe 59.01(15) . . . . ?
C6 C10 C11 N1 -72.8(3) . . . . ?
C9 C10 C11 N1 109.0(2) . . . . ?
Fe C10 C11 N1 -161.61(14) . . . . ?
C10 C11 N1 C14 -80.1(3) . . . . ?
C10 C11 N1 C12 94.8(3) . . . . ?
C14 N1 C12 C13 -4.3(4) . . . . ?
C11 N1 C12 C13 -179.5(2) . . . . ?
N1 C12 C13 S1 3.6(4) . . . . ?
C12 N1 C14 S2 -178.4(2) . . . . ?
C11 N1 C14 S2 -3.3(3) . . . . ?
C12 N1 C14 S1 2.7(3) . . . . ?
C11 N1 C14 S1 177.78(15) . . . . ?
N1 C14 S1 C13 -0.34(19) . . . . ?
S2 C14 S1 C13 -179.26(16) . . . . ?
C12 C13 S1 C14 -2.0(3) . . . . ?
N1 C14 S2 Ag 179.68(16) . . . . ?
S1 C14 S2 Ag -1.53(15) . . . . ?

_refine_diff_density_max         0.442
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.074



_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/acetonitrile'
####################################################################### 
# 
# 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_FcCuI
_database_code_depnum_ccdc_archive 'CCDC 2105378'
loop_
_audit_author_name
_audit_author_address
'Gabriele Kociok-Kohn'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2021-08-25 deposited with the CCDC.	2021-09-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C14 H15 Cu Fe I N S2), CH Cl3'
_chemical_formula_sum            'C29 H31 Cl3 Cu2 Fe2 I2 N2 S4'
_chemical_formula_weight         1134.73

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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 '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'
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'

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

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

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

_cell_length_a                   5.9876(3)
_cell_length_b                   17.2040(8)
_cell_length_c                   17.2608(8)
_cell_angle_alpha                89.062(8)
_cell_angle_beta                 84.677(8)
_cell_angle_gamma                87.989(7)
_cell_volume                     1769.13(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7818
_cell_measurement_theta_min      3.3290
_cell_measurement_theta_max      27.3320

_exptl_crystal_description       plate
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.130
_exptl_crystal_F_000             1100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.258
_exptl_crystal_size_mid          0.071
_exptl_crystal_size_min          0.026
_exptl_absorpt_coefficient_mu    4.223
_shelx_estimated_absorpt_T_min   0.409
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_T_min  0.79699
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.803
_oxdiff_exptl_absorpt_empirical_full_max 1.314
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature      149.99(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_detector                 
"CCD plate'_diffrn_measurement_method '\w scans"

_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 8.0734
_diffrn_reflns_number            27295
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.330
_diffrn_reflns_theta_max         27.503
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             7946
_reflns_number_gt                6549
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    
; 
 SHELXT
 Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.
;
_computing_structure_refinement  
;
 SHELXL-2018/3 (Sheldrick, 2018)
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_molecular_graphics    
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'

_computing_publication_material  
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0304P)²+8.6992P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         7946
_refine_ls_number_parameters     397
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1018
_refine_ls_wR_factor_gt          0.0966
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_restrained_S_all      1.122
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe -0.16963(14) 0.84528(5) 0.95607(5) 0.01458(18) Uani 1 1 d . . . . .
C1 C -0.4213(11) 0.8148(4) 1.0378(4) 0.0250(14) Uani 1 1 d . . . . .
H1 H -0.538159 0.780465 1.030381 0.030 Uiso 1 1 calc R U . . .
C2 C -0.2080(12) 0.7930(4) 1.0635(4) 0.0300(16) Uani 1 1 d . . . . .
H2 H -0.157528 0.741941 1.076628 0.036 Uiso 1 1 calc R U . . .
C3 C -0.0851(12) 0.8620(5) 1.0657(4) 0.0321(17) Uani 1 1 d . . . . .
H3 H 0.063024 0.865256 1.080646 0.039 Uiso 1 1 calc R U . . .
C4 C -0.2214(11) 0.9248(4) 1.0420(4) 0.0268(15) Uani 1 1 d . . . . .
H4 H -0.180173 0.977663 1.038007 0.032 Uiso 1 1 calc R U . . .
C5 C -0.4289(10) 0.8962(4) 1.0253(4) 0.0209(13) Uani 1 1 d . . . . .
H5 H -0.552029 0.926289 1.008535 0.025 Uiso 1 1 calc R U . . .
C6 C 0.1238(10) 0.8354(3) 0.8860(3) 0.0183(13) Uani 1 1 d . . . . .
H6 H 0.271376 0.839390 0.901188 0.022 Uiso 1 1 calc R U . . .
C7 C -0.0142(11) 0.8976(3) 0.8591(4) 0.0208(13) Uani 1 1 d . . . . .
H7 H 0.025354 0.950528 0.853655 0.025 Uiso 1 1 calc R U . . .
C8 C -0.2200(10) 0.8671(3) 0.8419(4) 0.0193(13) Uani 1 1 d . . . . .
H8 H -0.343009 0.895786 0.823310 0.023 Uiso 1 1 calc R U . . .
C9 C -0.2099(9) 0.7859(3) 0.8573(3) 0.0151(12) Uani 1 1 d . . . . .
H9 H -0.324255 0.750615 0.849839 0.018 Uiso 1 1 calc R U . . .
C10 C -0.0004(9) 0.7662(3) 0.8859(3) 0.0134(11) Uani 1 1 d . . . . .
C11 C 0.0759(10) 0.6870(3) 0.9125(3) 0.0156(12) Uani 1 1 d . . . . .
H11A H 0.132539 0.690798 0.964372 0.019 Uiso 1 1 calc R U . . .
H11B H -0.053050 0.652195 0.917494 0.019 Uiso 1 1 calc R U . . .
C12 C 0.2143(10) 0.6473(4) 0.7751(3) 0.0176(12) Uani 1 1 d . . . . .
H12A H 0.145138 0.696401 0.756536 0.021 Uiso 1 1 calc R U . . .
H12B H 0.111754 0.604514 0.768346 0.021 Uiso 1 1 calc R U . . .
C13 C 0.4399(10) 0.6310(4) 0.7300(3) 0.0182(13) Uani 1 1 d . . . . .
H13A H 0.511368 0.680084 0.712516 0.022 Uiso 1 1 calc R U . . .
H13B H 0.423368 0.598889 0.683896 0.022 Uiso 1 1 calc R U . . .
C14 C 0.4342(9) 0.6139(3) 0.8780(3) 0.0109(11) Uani 1 1 d . . . . .
Cu1 Cu 0.77096(12) 0.50372(4) 0.98720(4) 0.01743(16) Uani 1 1 d . . . . .
N1 N 0.2554(8) 0.6534(3) 0.8569(3) 0.0119(10) Uani 1 1 d . . . . .
S1 S 0.6056(2) 0.57811(8) 0.79942(8) 0.0139(3) Uani 1 1 d . . . . .
S2 S 0.4968(2) 0.59968(8) 0.97154(8) 0.0121(3) Uani 1 1 d . . . . .
I1 I 1.06708(6) 0.44637(2) 0.88403(2) 0.01468(10) Uani 1 1 d . . . . .
Fe2 Fe 0.00563(15) 0.84030(5) 0.53999(5) 0.01666(19) Uani 1 1 d . . . . .
C21 C -0.022(2) 0.7626(4) 0.6290(4) 0.055(3) Uani 1 1 d . . . . .
H21 H 0.051086 0.712698 0.629536 0.066 Uiso 1 1 calc R U . . .
C22 C 0.0667(15) 0.8322(5) 0.6532(4) 0.042(2) Uani 1 1 d . . . . .
H22 H 0.208978 0.838057 0.672264 0.050 Uiso 1 1 calc R U . . .
C23 C -0.0984(17) 0.8917(4) 0.6435(4) 0.049(3) Uani 1 1 d . . . . .
H23 H -0.090253 0.945270 0.655035 0.058 Uiso 1 1 calc R U . . .
C24 C -0.2748(15) 0.8553(7) 0.6137(5) 0.061(3) Uani 1 1 d . . . . .
H24 H -0.410258 0.880956 0.601330 0.073 Uiso 1 1 calc R U . . .
C25 C -0.228(2) 0.7786(7) 0.6047(5) 0.075(4) Uani 1 1 d . . . . .
H25 H -0.322457 0.742022 0.584852 0.090 Uiso 1 1 calc R U . . .
C26 C 0.2856(12) 0.8162(4) 0.4670(4) 0.0315(17) Uani 1 1 d . . . . .
H26 H 0.418596 0.789625 0.480513 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2402(15) 0.8984(4) 0.4705(5) 0.045(2) Uani 1 1 d . . . . .
H27 H 0.338393 0.935839 0.486777 0.054 Uiso 1 1 calc R U . . .
C28 C 0.0264(17) 0.9144(4) 0.4459(4) 0.045(2) Uani 1 1 d . . . . .
H28 H -0.046067 0.964202 0.443136 0.054 Uiso 1 1 calc R U . . .
C29 C -0.0621(14) 0.8429(4) 0.4259(4) 0.0331(17) Uani 1 1 d . . . . .
H29 H -0.203718 0.836730 0.406553 0.040 Uiso 1 1 calc R U . . .
C30 C 0.0978(11) 0.7815(3) 0.4398(3) 0.0196(13) Uani 1 1 d . . . . .
C31 C 0.0695(10) 0.6968(3) 0.4290(4) 0.0180(13) Uani 1 1 d . . . . .
H31A H 0.083737 0.668945 0.479017 0.022 Uiso 1 1 calc R U . . .
H31B H -0.082701 0.688498 0.413339 0.022 Uiso 1 1 calc R U . . .
C32 C 0.1994(10) 0.6733(4) 0.2874(3) 0.0194(13) Uani 1 1 d . . . . .
H32A H 0.188236 0.729154 0.273077 0.023 Uiso 1 1 calc R U . . .
H32B H 0.056785 0.649242 0.277950 0.023 Uiso 1 1 calc R U . . .
C33 C 0.3936(11) 0.6338(4) 0.2385(4) 0.0213(13) Uani 1 1 d . . . . .
H33A H 0.470411 0.672011 0.202729 0.026 Uiso 1 1 calc R U . . .
H33B H 0.337974 0.592185 0.207042 0.026 Uiso 1 1 calc R U . . .
C34 C 0.4213(10) 0.6253(3) 0.3864(3) 0.0150(12) Uani 1 1 d . . . . .
Cu2 Cu 0.75054(13) 0.50718(4) 0.48972(4) 0.02113(18) Uani 1 1 d . . . . .
N2 N 0.2383(8) 0.6646(3) 0.3693(3) 0.0140(10) Uani 1 1 d . . . . .
S3 S 0.5869(2) 0.59265(9) 0.30510(9) 0.0170(3) Uani 1 1 d . . . . .
S4 S 0.4914(2) 0.60721(8) 0.47889(8) 0.0155(3) Uani 1 1 d . . . . .
I2 I 1.05641(6) 0.46612(2) 0.38136(2) 0.01544(10) Uani 1 1 d . . . . .
C20 C 0.5271(15) 0.8990(5) 0.2344(7) 0.063(3) Uani 1 1 d . . . . .
H20 H 0.581112 0.903620 0.177945 0.076 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6346(3) 0.81208(12) 0.26404(12) 0.0446(5) Uani 1 1 d . . . . .
Cl2 Cl 0.6361(4) 0.97903(13) 0.27819(16) 0.0583(6) Uani 1 1 d . . . . .
Cl3 Cl 0.2372(3) 0.90614(14) 0.23747(14) 0.0514(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C10 2.018(6) . ?
Fe1 C4 2.030(7) . ?
Fe1 C3 2.032(7) . ?
Fe1 C9 2.039(6) . ?
Fe1 C6 2.042(6) . ?
Fe1 C1 2.043(6) . ?
Fe1 C2 2.044(6) . ?
Fe1 C8 2.048(6) . ?
Fe1 C7 2.049(6) . ?
Fe1 C5 2.049(6) . ?
C1 C5 1.414(9) . ?
C1 C2 1.426(10) . ?
C1 H1 0.9500 . ?
C2 C3 1.422(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.409(10) . ?
C3 H3 0.9500 . ?
C4 C5 1.408(9) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C10 1.425(8) . ?
C6 C7 1.427(8) . ?
C6 H6 0.9500 . ?
C7 C8 1.415(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.417(8) . ?
C8 H8 0.9500 . ?
C9 C10 1.418(8) . ?
C9 H9 0.9500 . ?
C10 C11 1.501(8) . ?
C11 N1 1.481(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N1 1.461(7) . ?
C12 C13 1.515(8) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 S1 1.836(6) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N1 1.324(7) . ?
C14 S2 1.703(6) . ?
C14 S1 1.731(6) . ?
Cu1 S2 2.3172(15) . ?
Cu1 S2 2.4879(15) 2_667 ?
Cu1 I1 2.5764(9) . ?
Cu1 I1 2.6718(8) 2_767 ?
Cu1 Cu1 2.8165(14) 2_767 ?
Fe2 C21 2.018(7) . ?
Fe2 C24 2.022(9) . ?
Fe2 C22 2.023(7) . ?
Fe2 C25 2.026(8) . ?
Fe2 C26 2.037(7) . ?
Fe2 C27 2.039(7) . ?
Fe2 C30 2.039(6) . ?
Fe2 C23 2.042(7) . ?
Fe2 C28 2.045(7) . ?
Fe2 C29 2.046(7) . ?
C21 C25 1.356(15) . ?
C21 C22 1.412(11) . ?
C21 H21 0.9500 . ?
C22 C23 1.416(12) . ?
C22 H22 0.9500 . ?
C23 C24 1.390(13) . ?
C23 H23 0.9500 . ?
C24 C25 1.348(15) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C30 1.412(9) . ?
C26 C27 1.433(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.415(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.433(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.489(8) . ?
C31 N2 1.476(7) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 N2 1.457(7) . ?
C32 C33 1.520(8) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 S3 1.824(6) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 N2 1.321(7) . ?
C34 S4 1.710(6) . ?
C34 S3 1.731(6) . ?
Cu2 S4 2.2933(16) . ?
Cu2 S4 2.5069(16) 2_666 ?
Cu2 I2 2.5822(9) . ?
Cu2 I2 2.6546(9) 2_766 ?
Cu2 Cu2 3.0066(16) 2_666 ?
Cu2 Cu2 3.0420(15) 2_766 ?
C20 Cl1 1.698(9) . ?
C20 Cl3 1.732(9) . ?
C20 Cl2 1.755(10) . ?
C20 H20 1.0000 . ?

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
C10 Fe1 C4 157.9(3) . . ?
C10 Fe1 C3 121.0(3) . . ?
C4 Fe1 C3 40.6(3) . . ?
C10 Fe1 C9 40.9(2) . . ?
C4 Fe1 C9 160.4(3) . . ?
C3 Fe1 C9 157.4(3) . . ?
C10 Fe1 C6 41.1(2) . . ?
C4 Fe1 C6 122.7(3) . . ?
C3 Fe1 C6 106.7(3) . . ?
C9 Fe1 C6 68.5(2) . . ?
C10 Fe1 C1 122.1(3) . . ?
C4 Fe1 C1 68.1(3) . . ?
C3 Fe1 C1 68.5(3) . . ?
C9 Fe1 C1 107.4(3) . . ?
C6 Fe1 C1 158.5(3) . . ?
C10 Fe1 C2 105.5(2) . . ?
C4 Fe1 C2 68.4(3) . . ?
C3 Fe1 C2 40.8(3) . . ?
C9 Fe1 C2 121.5(3) . . ?
C6 Fe1 C2 121.9(3) . . ?
C1 Fe1 C2 40.8(3) . . ?
C10 Fe1 C8 68.9(2) . . ?
C4 Fe1 C8 124.5(3) . . ?
C3 Fe1 C8 160.2(3) . . ?
C9 Fe1 C8 40.6(2) . . ?
C6 Fe1 C8 68.6(2) . . ?
C1 Fe1 C8 122.9(3) . . ?
C2 Fe1 C8 158.1(3) . . ?
C10 Fe1 C7 68.9(2) . . ?
C4 Fe1 C7 108.9(3) . . ?
C3 Fe1 C7 123.7(3) . . ?
C9 Fe1 C7 68.1(2) . . ?
C6 Fe1 C7 40.8(2) . . ?
C1 Fe1 C7 159.1(3) . . ?
C2 Fe1 C7 159.2(3) . . ?
C8 Fe1 C7 40.4(2) . . ?
C10 Fe1 C5 159.1(2) . . ?
C4 Fe1 C5 40.4(2) . . ?
C3 Fe1 C5 68.2(3) . . ?
C9 Fe1 C5 124.0(2) . . ?
C6 Fe1 C5 159.1(2) . . ?
C1 Fe1 C5 40.4(2) . . ?
C2 Fe1 C5 68.4(3) . . ?
C8 Fe1 C5 108.9(3) . . ?
C7 Fe1 C5 123.8(3) . . ?
C5 C1 C2 108.2(6) . . ?
C5 C1 Fe1 70.0(3) . . ?
C2 C1 Fe1 69.6(4) . . ?
C5 C1 H1 125.9 . . ?
C2 C1 H1 125.9 . . ?
Fe1 C1 H1 126.0 . . ?
C3 C2 C1 107.2(6) . . ?
C3 C2 Fe1 69.1(4) . . ?
C1 C2 Fe1 69.5(4) . . ?
C3 C2 H2 126.4 . . ?
C1 C2 H2 126.4 . . ?
Fe1 C2 H2 126.5 . . ?
C4 C3 C2 108.1(6) . . ?
C4 C3 Fe1 69.6(4) . . ?
C2 C3 Fe1 70.1(4) . . ?
C4 C3 H3 126.0 . . ?
C2 C3 H3 126.0 . . ?
Fe1 C3 H3 125.9 . . ?
C5 C4 C3 108.6(6) . . ?
C5 C4 Fe1 70.5(4) . . ?
C3 C4 Fe1 69.8(4) . . ?
C5 C4 H4 125.7 . . ?
C3 C4 H4 125.7 . . ?
Fe1 C4 H4 125.6 . . ?
C4 C5 C1 107.8(6) . . ?
C4 C5 Fe1 69.1(4) . . ?
C1 C5 Fe1 69.5(4) . . ?
C4 C5 H5 126.1 . . ?
C1 C5 H5 126.1 . . ?
Fe1 C5 H5 126.9 . . ?
C10 C6 C7 107.5(5) . . ?
C10 C6 Fe1 68.6(3) . . ?
C7 C6 Fe1 69.9(3) . . ?
C10 C6 H6 126.3 . . ?
C7 C6 H6 126.3 . . ?
Fe1 C6 H6 126.9 . . ?
C8 C7 C6 108.4(5) . . ?
C8 C7 Fe1 69.8(3) . . ?
C6 C7 Fe1 69.3(3) . . ?
C8 C7 H7 125.8 . . ?
C6 C7 H7 125.8 . . ?
Fe1 C7 H7 126.7 . . ?
C7 C8 C9 107.7(5) . . ?
C7 C8 Fe1 69.8(4) . . ?
C9 C8 Fe1 69.4(3) . . ?
C7 C8 H8 126.1 . . ?
C9 C8 H8 126.1 . . ?
Fe1 C8 H8 126.2 . . ?
C8 C9 C10 108.5(5) . . ?
C8 C9 Fe1 70.1(4) . . ?
C10 C9 Fe1 68.8(3) . . ?
C8 C9 H9 125.7 . . ?
C10 C9 H9 125.7 . . ?
Fe1 C9 H9 127.0 . . ?
C9 C10 C6 107.8(5) . . ?
C9 C10 C11 126.2(5) . . ?
C6 C10 C11 126.0(5) . . ?
C9 C10 Fe1 70.3(3) . . ?
C6 C10 Fe1 70.4(3) . . ?
C11 C10 Fe1 124.1(4) . . ?
N1 C11 C10 111.1(4) . . ?
N1 C11 H11A 109.4 . . ?
C10 C11 H11A 109.4 . . ?
N1 C11 H11B 109.4 . . ?
C10 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
N1 C12 C13 106.9(5) . . ?
N1 C12 H12A 110.3 . . ?
C13 C12 H12A 110.3 . . ?
N1 C12 H12B 110.3 . . ?
C13 C12 H12B 110.3 . . ?
H12A C12 H12B 108.6 . . ?
C12 C13 S1 104.4(4) . . ?
C12 C13 H13A 110.9 . . ?
S1 C13 H13A 110.9 . . ?
C12 C13 H13B 110.9 . . ?
S1 C13 H13B 110.9 . . ?
H13A C13 H13B 108.9 . . ?
N1 C14 S2 124.9(4) . . ?
N1 C14 S1 112.8(4) . . ?
S2 C14 S1 122.3(3) . . ?
S2 Cu1 S2 95.26(5) . 2_667 ?
S2 Cu1 I1 128.48(5) . . ?
S2 Cu1 I1 108.07(4) 2_667 . ?
S2 Cu1 I1 100.00(4) . 2_767 ?
S2 Cu1 I1 106.88(4) 2_667 2_767 ?
I1 Cu1 I1 115.11(3) . 2_767 ?
S2 Cu1 Cu1 137.22(6) . 2_767 ?
S2 Cu1 Cu1 124.00(5) 2_667 2_767 ?
I1 Cu1 Cu1 59.19(3) . 2_767 ?
I1 Cu1 Cu1 55.92(3) 2_767 2_767 ?
C14 N1 C12 115.7(5) . . ?
C14 N1 C11 123.9(5) . . ?
C12 N1 C11 119.0(4) . . ?
C14 S1 C13 91.9(3) . . ?
C14 S2 Cu1 114.4(2) . . ?
C14 S2 Cu1 99.65(18) . 2_667 ?
Cu1 S2 Cu1 84.74(5) . 2_667 ?
Cu1 I1 Cu1 64.89(3) . 2_767 ?
C21 Fe2 C24 65.6(4) . . ?
C21 Fe2 C22 40.9(3) . . ?
C24 Fe2 C22 67.1(4) . . ?
C21 Fe2 C25 39.2(4) . . ?
C24 Fe2 C25 38.9(4) . . ?
C22 Fe2 C25 67.6(4) . . ?
C21 Fe2 C26 110.8(4) . . ?
C24 Fe2 C26 175.6(4) . . ?
C22 Fe2 C26 112.2(3) . . ?
C25 Fe2 C26 136.7(4) . . ?
C21 Fe2 C27 141.3(5) . . ?
C24 Fe2 C27 143.3(4) . . ?
C22 Fe2 C27 114.6(4) . . ?
C25 Fe2 C27 177.1(4) . . ?
C26 Fe2 C27 41.2(3) . . ?
C21 Fe2 C30 108.4(3) . . ?
C24 Fe2 C30 137.0(4) . . ?
C22 Fe2 C30 137.5(3) . . ?
C25 Fe2 C30 108.4(3) . . ?
C26 Fe2 C30 40.5(3) . . ?
C27 Fe2 C30 68.7(3) . . ?
C21 Fe2 C23 67.8(3) . . ?
C24 Fe2 C23 40.0(4) . . ?
C22 Fe2 C23 40.8(3) . . ?
C25 Fe2 C23 67.3(4) . . ?
C26 Fe2 C23 142.1(4) . . ?
C27 Fe2 C23 115.6(3) . . ?
C30 Fe2 C23 175.6(3) . . ?
C21 Fe2 C28 176.7(4) . . ?
C24 Fe2 C28 114.8(4) . . ?
C22 Fe2 C28 142.4(3) . . ?
C25 Fe2 C28 139.1(5) . . ?
C26 Fe2 C28 68.6(3) . . ?
C27 Fe2 C28 40.2(4) . . ?
C30 Fe2 C28 69.0(3) . . ?
C23 Fe2 C28 114.8(3) . . ?
C21 Fe2 C29 136.2(3) . . ?
C24 Fe2 C29 112.3(4) . . ?
C22 Fe2 C29 177.1(3) . . ?
C25 Fe2 C29 110.0(4) . . ?
C26 Fe2 C29 68.2(3) . . ?
C27 Fe2 C29 67.7(4) . . ?
C30 Fe2 C29 41.1(2) . . ?
C23 Fe2 C29 140.4(3) . . ?
C28 Fe2 C29 40.5(3) . . ?
C25 C21 C22 109.0(8) . . ?
C25 C21 Fe2 70.7(5) . . ?
C22 C21 Fe2 69.7(4) . . ?
C25 C21 H21 125.5 . . ?
C22 C21 H21 125.5 . . ?
Fe2 C21 H21 125.6 . . ?
C21 C22 C23 106.4(8) . . ?
C21 C22 Fe2 69.4(4) . . ?
C23 C22 Fe2 70.3(4) . . ?
C21 C22 H22 126.8 . . ?
C23 C22 H22 126.8 . . ?
Fe2 C22 H22 125.1 . . ?
C24 C23 C22 105.6(8) . . ?
C24 C23 Fe2 69.2(5) . . ?
C22 C23 Fe2 68.9(4) . . ?
C24 C23 H23 127.2 . . ?
C22 C23 H23 127.2 . . ?
Fe2 C23 H23 126.2 . . ?
C25 C24 C23 110.8(9) . . ?
C25 C24 Fe2 70.7(6) . . ?
C23 C24 Fe2 70.8(5) . . ?
C25 C24 H24 124.6 . . ?
C23 C24 H24 124.6 . . ?
Fe2 C24 H24 125.5 . . ?
C24 C25 C21 108.1(8) . . ?
C24 C25 Fe2 70.4(5) . . ?
C21 C25 Fe2 70.1(5) . . ?
C24 C25 H25 125.9 . . ?
C21 C25 H25 125.9 . . ?
Fe2 C25 H25 125.2 . . ?
C30 C26 C27 107.9(7) . . ?
C30 C26 Fe2 69.8(4) . . ?
C27 C26 Fe2 69.5(4) . . ?
C30 C26 H26 126.0 . . ?
C27 C26 H26 126.0 . . ?
Fe2 C26 H26 126.2 . . ?
C28 C27 C26 108.5(7) . . ?
C28 C27 Fe2 70.2(4) . . ?
C26 C27 Fe2 69.3(4) . . ?
C28 C27 H27 125.7 . . ?
C26 C27 H27 125.7 . . ?
Fe2 C27 H27 126.4 . . ?
C27 C28 C29 107.8(6) . . ?
C27 C28 Fe2 69.7(4) . . ?
C29 C28 Fe2 69.8(4) . . ?
C27 C28 H28 126.1 . . ?
C29 C28 H28 126.1 . . ?
Fe2 C28 H28 126.0 . . ?
C28 C29 C30 108.6(7) . . ?
C28 C29 Fe2 69.7(4) . . ?
C30 C29 Fe2 69.2(4) . . ?
C28 C29 H29 125.7 . . ?
C30 C29 H29 125.7 . . ?
Fe2 C29 H29 126.9 . . ?
C26 C30 C29 107.2(6) . . ?
C26 C30 C31 126.4(6) . . ?
C29 C30 C31 126.4(6) . . ?
C26 C30 Fe2 69.6(4) . . ?
C29 C30 Fe2 69.7(4) . . ?
C31 C30 Fe2 125.0(4) . . ?
N2 C31 C30 111.5(5) . . ?
N2 C31 H31A 109.3 . . ?
C30 C31 H31A 109.3 . . ?
N2 C31 H31B 109.3 . . ?
C30 C31 H31B 109.3 . . ?
H31A C31 H31B 108.0 . . ?
N2 C32 C33 108.8(5) . . ?
N2 C32 H32A 109.9 . . ?
C33 C32 H32A 109.9 . . ?
N2 C32 H32B 109.9 . . ?
C33 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C32 C33 S3 107.4(4) . . ?
C32 C33 H33A 110.2 . . ?
S3 C33 H33A 110.2 . . ?
C32 C33 H33B 110.2 . . ?
S3 C33 H33B 110.2 . . ?
H33A C33 H33B 108.5 . . ?
N2 C34 S4 124.3(5) . . ?
N2 C34 S3 113.3(4) . . ?
S4 C34 S3 122.3(3) . . ?
S4 Cu2 S4 102.58(5) . 2_666 ?
S4 Cu2 I2 124.70(5) . . ?
S4 Cu2 I2 107.71(5) 2_666 . ?
S4 Cu2 I2 105.75(5) . 2_766 ?
S4 Cu2 I2 105.56(4) 2_666 2_766 ?
I2 Cu2 I2 108.99(3) . 2_766 ?
S4 Cu2 Cu2 54.47(4) . 2_666 ?
S4 Cu2 Cu2 48.11(4) 2_666 2_666 ?
I2 Cu2 Cu2 133.47(4) . 2_666 ?
I2 Cu2 Cu2 115.51(4) 2_766 2_666 ?
S4 Cu2 Cu2 136.07(6) . 2_766 ?
S4 Cu2 Cu2 119.50(5) 2_666 2_766 ?
I2 Cu2 Cu2 55.61(3) . 2_766 ?
I2 Cu2 Cu2 53.39(3) 2_766 2_766 ?
Cu2 Cu2 Cu2 163.71(6) 2_666 2_766 ?
C34 N2 C32 117.7(5) . . ?
C34 N2 C31 123.1(5) . . ?
C32 N2 C31 119.2(5) . . ?
C34 S3 C33 92.8(3) . . ?
C34 S4 Cu2 114.6(2) . . ?
C34 S4 Cu2 98.16(19) . 2_666 ?
Cu2 S4 Cu2 77.42(5) . 2_666 ?
Cu2 I2 Cu2 71.01(3) . 2_766 ?
Cl1 C20 Cl3 115.3(5) . . ?
Cl1 C20 Cl2 113.4(6) . . ?
Cl3 C20 Cl2 111.7(6) . . ?
Cl1 C20 H20 105.1 . . ?
Cl3 C20 H20 105.1 . . ?
Cl2 C20 H20 105.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.5(7) . . . . ?
Fe1 C1 C2 C3 59.1(4) . . . . ?
C5 C1 C2 Fe1 -59.6(4) . . . . ?
C1 C2 C3 C4 0.1(7) . . . . ?
Fe1 C2 C3 C4 59.5(5) . . . . ?
C1 C2 C3 Fe1 -59.3(4) . . . . ?
C2 C3 C4 C5 0.3(8) . . . . ?
Fe1 C3 C4 C5 60.1(5) . . . . ?
C2 C3 C4 Fe1 -59.7(5) . . . . ?
C3 C4 C5 C1 -0.6(7) . . . . ?
Fe1 C4 C5 C1 58.9(4) . . . . ?
C3 C4 C5 Fe1 -59.6(5) . . . . ?
C2 C1 C5 C4 0.7(7) . . . . ?
Fe1 C1 C5 C4 -58.6(4) . . . . ?
C2 C1 C5 Fe1 59.4(4) . . . . ?
C10 C6 C7 C8 -0.6(7) . . . . ?
Fe1 C6 C7 C8 -59.0(4) . . . . ?
C10 C6 C7 Fe1 58.4(4) . . . . ?
C6 C7 C8 C9 -0.5(7) . . . . ?
Fe1 C7 C8 C9 -59.2(4) . . . . ?
C6 C7 C8 Fe1 58.7(4) . . . . ?
C7 C8 C9 C10 1.4(7) . . . . ?
Fe1 C8 C9 C10 -58.1(4) . . . . ?
C7 C8 C9 Fe1 59.5(4) . . . . ?
C8 C9 C10 C6 -1.7(7) . . . . ?
Fe1 C9 C10 C6 -60.7(4) . . . . ?
C8 C9 C10 C11 177.4(5) . . . . ?
Fe1 C9 C10 C11 118.4(6) . . . . ?
C8 C9 C10 Fe1 58.9(4) . . . . ?
C7 C6 C10 C9 1.4(7) . . . . ?
Fe1 C6 C10 C9 60.6(4) . . . . ?
C7 C6 C10 C11 -177.7(5) . . . . ?
Fe1 C6 C10 C11 -118.5(6) . . . . ?
C7 C6 C10 Fe1 -59.2(4) . . . . ?
C9 C10 C11 N1 109.4(6) . . . . ?
C6 C10 C11 N1 -71.7(7) . . . . ?
Fe1 C10 C11 N1 -161.1(4) . . . . ?
N1 C12 C13 S1 29.3(5) . . . . ?
S2 C14 N1 C12 -169.9(4) . . . . ?
S1 C14 N1 C12 10.8(6) . . . . ?
S2 C14 N1 C11 -3.9(8) . . . . ?
S1 C14 N1 C11 176.9(4) . . . . ?
C13 C12 N1 C14 -27.3(6) . . . . ?
C13 C12 N1 C11 165.9(5) . . . . ?
C10 C11 N1 C14 139.4(5) . . . . ?
C10 C11 N1 C12 -54.9(7) . . . . ?
N1 C14 S1 C13 7.1(4) . . . . ?
S2 C14 S1 C13 -172.2(4) . . . . ?
C12 C13 S1 C14 -21.2(4) . . . . ?
N1 C14 S2 Cu1 165.6(4) . . . . ?
S1 C14 S2 Cu1 -15.2(4) . . . . ?
N1 C14 S2 Cu1 77.0(5) . . . 2_667 ?
S1 C14 S2 Cu1 -103.8(3) . . . 2_667 ?
C25 C21 C22 C23 0.9(9) . . . . ?
Fe2 C21 C22 C23 60.9(5) . . . . ?
C25 C21 C22 Fe2 -60.1(6) . . . . ?
C21 C22 C23 C24 -0.5(8) . . . . ?
Fe2 C22 C23 C24 59.8(5) . . . . ?
C21 C22 C23 Fe2 -60.3(5) . . . . ?
C22 C23 C24 C25 -0.1(10) . . . . ?
Fe2 C23 C24 C25 59.5(7) . . . . ?
C22 C23 C24 Fe2 -59.6(5) . . . . ?
C23 C24 C25 C21 0.6(11) . . . . ?
Fe2 C24 C25 C21 60.2(6) . . . . ?
C23 C24 C25 Fe2 -59.6(6) . . . . ?
C22 C21 C25 C24 -0.9(10) . . . . ?
Fe2 C21 C25 C24 -60.4(7) . . . . ?
C22 C21 C25 Fe2 59.5(6) . . . . ?
C30 C26 C27 C28 0.1(8) . . . . ?
Fe2 C26 C27 C28 -59.4(5) . . . . ?
C30 C26 C27 Fe2 59.5(5) . . . . ?
C26 C27 C28 C29 -0.7(8) . . . . ?
Fe2 C27 C28 C29 -59.6(5) . . . . ?
C26 C27 C28 Fe2 58.9(5) . . . . ?
C27 C28 C29 C30 1.1(8) . . . . ?
Fe2 C28 C29 C30 -58.5(5) . . . . ?
C27 C28 C29 Fe2 59.6(5) . . . . ?
C27 C26 C30 C29 0.6(8) . . . . ?
Fe2 C26 C30 C29 59.9(4) . . . . ?
C27 C26 C30 C31 -178.4(6) . . . . ?
Fe2 C26 C30 C31 -119.1(6) . . . . ?
C27 C26 C30 Fe2 -59.3(5) . . . . ?
C28 C29 C30 C26 -1.0(7) . . . . ?
Fe2 C29 C30 C26 -59.8(5) . . . . ?
C28 C29 C30 C31 177.9(6) . . . . ?
Fe2 C29 C30 C31 119.2(6) . . . . ?
C28 C29 C30 Fe2 58.8(5) . . . . ?
C26 C30 C31 N2 -63.5(8) . . . . ?
C29 C30 C31 N2 117.7(7) . . . . ?
Fe2 C30 C31 N2 -152.8(4) . . . . ?
N2 C32 C33 S3 0.4(6) . . . . ?
S4 C34 N2 C32 -178.4(4) . . . . ?
S3 C34 N2 C32 1.4(6) . . . . ?
S4 C34 N2 C31 -1.0(8) . . . . ?
S3 C34 N2 C31 178.8(4) . . . . ?
C33 C32 N2 C34 -1.2(7) . . . . ?
C33 C32 N2 C31 -178.7(5) . . . . ?
C30 C31 N2 C34 100.2(6) . . . . ?
C30 C31 N2 C32 -82.5(6) . . . . ?
N2 C34 S3 C33 -0.9(5) . . . . ?
S4 C34 S3 C33 178.9(4) . . . . ?
C32 C33 S3 C34 0.2(5) . . . . ?
N2 C34 S4 Cu2 161.3(4) . . . . ?
S3 C34 S4 Cu2 -18.4(4) . . . . ?
N2 C34 S4 Cu2 81.4(5) . . . 2_666 ?
S3 C34 S4 Cu2 -98.3(3) . . . 2_666 ?

_refine_diff_density_max         1.783
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.173



_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: CHCl3'
