# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_lyfip
_database_code_depnum_ccdc_archive 'CCDC 992605'
_audit_update_record             
;
2014-03-19 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C39 H38 Fe2 N Se2'
_chemical_formula_weight         790.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   10.7284(17)
_cell_length_b                   10.8211(17)
_cell_length_c                   16.282(2)
_cell_angle_alpha                76.004(2)
_cell_angle_beta                 73.266(2)
_cell_angle_gamma                65.170(2)
_cell_volume                     1626.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5013
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      26.02

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.613
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             798
_exptl_absorpt_coefficient_mu    3.158
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.6487
_exptl_absorpt_correction_T_max  0.6842
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11657
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.32
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5691
_reflns_number_gt                4673
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0568P)²+0.5446P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5691
_refine_ls_number_parameters     397
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0494
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.1081
_refine_ls_wR_factor_gt          0.1044
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.082
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.30968(5) 0.26822(4) 0.18661(3) 0.04779(14) Uani 1 1 d . . .
Se2 Se 0.87547(4) 0.30406(5) 0.21489(2) 0.04825(14) Uani 1 1 d . . .
Fe1 Fe 0.41186(6) -0.08312(5) 0.20922(4) 0.03956(15) Uani 1 1 d . . .
Fe2 Fe 0.89205(5) 0.29834(5) -0.00568(3) 0.03826(15) Uani 1 1 d . . .
N1 N 0.4464(3) 0.4180(3) 0.34841(18) 0.0312(6) Uani 1 1 d . . .
C1 C 0.4257(4) 0.0877(4) 0.2287(3) 0.0413(9) Uani 1 1 d . . .
C2 C 0.3922(4) 0.0104(4) 0.3093(3) 0.0458(9) Uani 1 1 d . . .
H2A H 0.3075 0.0426 0.3543 0.055 Uiso 1 1 d R . .
C3 C 0.5008(5) -0.1212(5) 0.3127(3) 0.0611(12) Uani 1 1 d . . .
H3A H 0.5038 -0.1960 0.3610 0.073 Uiso 1 1 d R . .
C4 C 0.6024(5) -0.1254(5) 0.2356(4) 0.0700(14) Uani 1 1 d . . .
H4A H 0.6888 -0.2047 0.2203 0.084 Uiso 1 1 d R . .
C5 C 0.5579(4) 0.0019(5) 0.1830(3) 0.0593(12) Uani 1 1 d . . .
H5A H 0.6081 0.0276 0.1252 0.071 Uiso 1 1 d R . .
C6 C 0.2427(6) -0.0227(5) 0.1555(4) 0.0732(15) Uani 1 1 d . . .
H6A H 0.1760 0.0717 0.1468 0.088 Uiso 1 1 d R . .
C7 C 0.2268(6) -0.1093(6) 0.2271(5) 0.0833(17) Uani 1 1 d . . .
H7A H 0.1385 -0.0708 0.2757 0.100 Uiso 1 1 d R . .
C8 C 0.3333(6) -0.2305(5) 0.2212(4) 0.0716(15) Uani 1 1 d . . .
H8A H 0.3520 -0.3142 0.2623 0.086 Uiso 1 1 d R . .
C9 C 0.4266(6) -0.2277(6) 0.1451(4) 0.0787(17) Uani 1 1 d . . .
H9A H 0.5115 -0.3240 0.1431 0.094 Uiso 1 1 d R . .
H46A H 0.5164 -0.2676 0.0962 0.094 Uiso 1 1 d R . .
C10 C 0.3654(7) -0.0836(7) 0.0983(4) 0.0863(17) Uani 1 1 d U . .
H10A H 0.4237 -0.0686 0.0401 0.104 Uiso 1 1 d R . .
C11 C 0.7960(4) 0.3233(4) 0.1192(2) 0.0370(8) Uani 1 1 d . . .
C12 C 0.7756(4) 0.2166(5) 0.0963(3) 0.0500(10) Uani 1 1 d . . .
H12A H 0.8041 0.1206 0.1237 0.060 Uiso 1 1 d R . .
C13 C 0.7039(5) 0.2756(6) 0.0271(3) 0.0645(13) Uani 1 1 d . . .
H13A H 0.6762 0.2253 -0.0025 0.077 Uiso 1 1 d R . .
C14 C 0.6821(4) 0.4152(5) 0.0065(3) 0.0610(13) Uani 1 1 d . . .
H14A H 0.6362 0.4791 -0.0395 0.073 Uiso 1 1 d R . .
C15 C 0.7385(4) 0.4462(4) 0.0641(3) 0.0465(10) Uani 1 1 d . . .
H15A H 0.7374 0.5368 0.0650 0.056 Uiso 1 1 d R . .
C16 C 1.1003(4) 0.2624(5) -0.0229(3) 0.0513(10) Uani 1 1 d . . .
H16A H 1.1462 0.2630 0.0210 0.062 Uiso 1 1 d R . .
C17 C 1.0844(4) 0.1468(4) -0.0375(3) 0.0549(11) Uani 1 1 d . . .
H17A H 1.1172 0.0540 -0.0055 0.066 Uiso 1 1 d R . .
C18 C 1.0123(5) 0.1902(5) -0.1056(3) 0.0630(12) Uani 1 1 d . . .
H18A H 0.9878 0.1311 -0.1299 0.076 Uiso 1 1 d R . .
C19 C 0.9840(5) 0.3312(5) -0.1330(3) 0.0647(13) Uani 1 1 d . . .
H19A H 0.9352 0.3883 -0.1795 0.078 Uiso 1 1 d R . .
C20 C 1.0375(5) 0.3762(5) -0.0812(3) 0.0597(12) Uani 1 1 d . . .
H20A H 1.0324 0.4700 -0.0852 0.072 Uiso 1 1 d R . .
C21 C 0.3918(4) 0.3742(4) 0.2217(2) 0.0394(8) Uani 1 1 d . . .
H21A H 0.4845 0.3610 0.1855 0.047 Uiso 1 1 calc R . .
H21B H 0.3337 0.4713 0.2131 0.047 Uiso 1 1 calc R . .
C22 C 0.4032(4) 0.3306(4) 0.3152(2) 0.0337(8) Uani 1 1 d . . .
H22A H 0.3129 0.3315 0.3502 0.040 Uiso 1 1 calc R . .
H22B H 0.4707 0.2368 0.3217 0.040 Uiso 1 1 calc R . .
C23 C 0.5825(4) 0.4263(4) 0.2993(2) 0.0355(8) Uani 1 1 d . . .
H23A H 0.5978 0.4936 0.3211 0.043 Uiso 1 1 calc R . .
H23B H 0.5764 0.4599 0.2392 0.043 Uiso 1 1 calc R . .
C24 C 0.7096(4) 0.2923(4) 0.3031(2) 0.0424(9) Uani 1 1 d . . .
H24A H 0.6874 0.2189 0.2943 0.051 Uiso 1 1 calc R . .
H24B H 0.7312 0.2697 0.3601 0.051 Uiso 1 1 calc R . .
C25 C 0.4452(3) 0.3757(3) 0.4409(2) 0.0319(7) Uani 1 1 d . . .
H25A H 0.4919 0.4219 0.4582 0.038 Uiso 1 1 calc R . .
H25B H 0.4988 0.2776 0.4506 0.038 Uiso 1 1 calc R . .
C26 C 0.2988(3) 0.4065(3) 0.4982(2) 0.0302(7) Uani 1 1 d . . .
C27 C 0.2161(3) 0.5437(3) 0.5125(2) 0.0317(7) Uani 1 1 d . . .
C28 C 0.2570(4) 0.6566(4) 0.4688(2) 0.0383(8) Uani 1 1 d . . .
H28A H 0.3408 0.6404 0.4277 0.046 Uiso 1 1 calc R . .
C29 C 0.1766(4) 0.7866(4) 0.4858(3) 0.0475(10) Uani 1 1 d . . .
H29A H 0.2055 0.8582 0.4561 0.057 Uiso 1 1 calc R . .
C30 C 0.0492(4) 0.8145(4) 0.5483(3) 0.0505(10) Uani 1 1 d . . .
H30A H -0.0040 0.9040 0.5603 0.061 Uiso 1 1 calc R . .
C31 C 0.0043(4) 0.7127(4) 0.5904(3) 0.0461(10) Uani 1 1 d . . .
H31A H -0.0800 0.7328 0.6311 0.055 Uiso 1 1 calc R . .
C32 C 0.0838(3) 0.5748(4) 0.5736(2) 0.0356(8) Uani 1 1 d . . .
C33 C 0.0383(4) 0.4685(4) 0.6159(2) 0.0421(9) Uani 1 1 d . . .
H33A H -0.0469 0.4886 0.6559 0.051 Uiso 1 1 calc R . .
C34 C 0.1151(4) 0.3338(4) 0.6006(2) 0.0366(8) Uani 1 1 d . . .
C35 C 0.0659(4) 0.2265(4) 0.6436(3) 0.0501(10) Uani 1 1 d . . .
H35A H -0.0202 0.2479 0.6827 0.060 Uiso 1 1 calc R . .
C36 C 0.1401(5) 0.0947(4) 0.6295(3) 0.0555(11) Uani 1 1 d . . .
H36A H 0.1067 0.0261 0.6595 0.067 Uiso 1 1 calc R . .
C37 C 0.2700(4) 0.0619(4) 0.5681(3) 0.0488(10) Uani 1 1 d . . .
H37A H 0.3199 -0.0283 0.5566 0.059 Uiso 1 1 calc R . .
C38 C 0.3224(4) 0.1602(4) 0.5258(2) 0.0417(9) Uani 1 1 d . . .
H38A H 0.4085 0.1356 0.4868 0.050 Uiso 1 1 calc R . .
C39 C 0.2479(3) 0.3013(3) 0.5400(2) 0.0320(7) 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
Se1 C1 1.907(4) . ?
Se1 C21 1.968(4) . ?
Se2 C11 1.913(4) . ?
Se2 C24 1.968(3) . ?
Fe1 C10 2.008(5) . ?
Fe1 C9 2.012(4) . ?
Fe1 C1 2.020(4) . ?
Fe1 C6 2.032(5) . ?
Fe1 C5 2.030(4) . ?
Fe1 C2 2.036(4) . ?
Fe1 C3 2.044(4) . ?
Fe1 C8 2.044(5) . ?
Fe1 C4 2.049(4) . ?
Fe1 C7 2.052(5) . ?
Fe2 C11 2.023(4) . ?
Fe2 C18 2.031(4) . ?
Fe2 C12 2.031(4) . ?
Fe2 C15 2.037(4) . ?
Fe2 C20 2.039(4) . ?
Fe2 C19 2.039(4) . ?
Fe2 C13 2.038(4) . ?
Fe2 C17 2.042(4) . ?
Fe2 C16 2.046(4) . ?
Fe2 C14 2.045(4) . ?
N1 C25 1.463(4) . ?
N1 C22 1.470(4) . ?
N1 C23 1.478(4) . ?
C1 C2 1.414(5) . ?
C1 C5 1.430(6) . ?
C2 C3 1.412(6) . ?
C2 H2A 0.9794 . ?
C3 C4 1.402(7) . ?
C3 H3A 0.9792 . ?
C4 C5 1.404(7) . ?
C4 H4A 0.9794 . ?
C5 H5A 0.9798 . ?
C6 C7 1.326(8) . ?
C6 C10 1.377(8) . ?
C6 H6A 0.9748 . ?
C7 C8 1.332(7) . ?
C7 H7A 1.0461 . ?
C8 C9 1.353(8) . ?
C8 H8A 0.9693 . ?
C9 C10 1.516(8) . ?
C9 H9A 1.0577 . ?
C9 H46A 1.0596 . ?
C10 H10A 0.9923 . ?
C11 C12 1.410(6) . ?
C11 C15 1.417(5) . ?
C12 C13 1.417(6) . ?
C12 H12A 0.9798 . ?
C13 C14 1.397(7) . ?
C13 H13A 0.9798 . ?
C14 C15 1.416(6) . ?
C14 H14A 0.9790 . ?
C15 H15A 0.9791 . ?
C16 C20 1.407(6) . ?
C16 C17 1.413(6) . ?
C16 H16A 0.9797 . ?
C17 C18 1.410(7) . ?
C17 H17A 0.9796 . ?
C18 C19 1.406(7) . ?
C18 H18A 0.9799 . ?
C19 C20 1.411(7) . ?
C19 H19A 0.9786 . ?
C20 H20A 0.9800 . ?
C21 C22 1.505(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.520(5) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.521(4) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 C27 1.409(5) . ?
C26 C39 1.411(5) . ?
C27 C28 1.429(5) . ?
C27 C32 1.437(5) . ?
C28 C29 1.354(5) . ?
C28 H28A 0.9300 . ?
C29 C30 1.413(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.344(6) . ?
C30 H30A 0.9300 . ?
C31 C32 1.423(5) . ?
C31 H31A 0.9300 . ?
C32 C33 1.390(5) . ?
C33 C34 1.384(5) . ?
C33 H33A 0.9300 . ?
C34 C35 1.423(5) . ?
C34 C39 1.437(5) . ?
C35 C36 1.349(6) . ?
C35 H35A 0.9300 . ?
C36 C37 1.421(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.360(5) . ?
C37 H37A 0.9300 . ?
C38 C39 1.436(5) . ?
C38 H38A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 C21 98.85(15) . . ?
C11 Se2 C24 94.45(16) . . ?
C10 Fe1 C9 44.3(2) . . ?
C10 Fe1 C1 119.1(2) . . ?
C9 Fe1 C1 158.8(2) . . ?
C10 Fe1 C6 39.8(2) . . ?
C9 Fe1 C6 68.3(2) . . ?
C1 Fe1 C6 107.76(18) . . ?
C10 Fe1 C5 109.6(2) . . ?
C9 Fe1 C5 123.9(2) . . ?
C1 Fe1 C5 41.37(16) . . ?
C6 Fe1 C5 128.6(2) . . ?
C10 Fe1 C2 152.3(2) . . ?
C9 Fe1 C2 159.9(2) . . ?
C1 Fe1 C2 40.81(15) . . ?
C6 Fe1 C2 118.4(2) . . ?
C5 Fe1 C2 68.56(18) . . ?
C10 Fe1 C3 166.5(3) . . ?
C9 Fe1 C3 125.0(2) . . ?
C1 Fe1 C3 68.56(17) . . ?
C6 Fe1 C3 152.0(2) . . ?
C5 Fe1 C3 68.0(2) . . ?
C2 Fe1 C3 40.51(17) . . ?
C10 Fe1 C8 68.3(2) . . ?
C9 Fe1 C8 38.9(2) . . ?
C1 Fe1 C8 159.6(2) . . ?
C6 Fe1 C8 64.6(2) . . ?
C5 Fe1 C8 158.0(2) . . ?
C2 Fe1 C8 124.0(2) . . ?
C3 Fe1 C8 108.7(2) . . ?
C10 Fe1 C4 129.6(3) . . ?
C9 Fe1 C4 110.2(2) . . ?
C1 Fe1 C4 68.55(18) . . ?
C6 Fe1 C4 166.6(2) . . ?
C5 Fe1 C4 40.27(19) . . ?
C2 Fe1 C4 67.9(2) . . ?
C3 Fe1 C4 40.1(2) . . ?
C8 Fe1 C4 123.2(2) . . ?
C10 Fe1 C7 66.5(3) . . ?
C9 Fe1 C7 65.9(2) . . ?
C1 Fe1 C7 124.5(2) . . ?
C6 Fe1 C7 37.9(2) . . ?
C5 Fe1 C7 163.0(2) . . ?
C2 Fe1 C7 106.8(2) . . ?
C3 Fe1 C7 119.8(2) . . ?
C8 Fe1 C7 38.0(2) . . ?
C4 Fe1 C7 154.8(2) . . ?
C11 Fe2 C18 155.69(18) . . ?
C11 Fe2 C12 40.71(16) . . ?
C18 Fe2 C12 120.03(19) . . ?
C11 Fe2 C15 40.84(15) . . ?
C18 Fe2 C15 161.57(18) . . ?
C12 Fe2 C15 68.68(17) . . ?
C11 Fe2 C20 126.54(18) . . ?
C18 Fe2 C20 68.0(2) . . ?
C12 Fe2 C20 163.50(19) . . ?
C15 Fe2 C20 108.31(18) . . ?
C11 Fe2 C19 163.01(19) . . ?
C18 Fe2 C19 40.4(2) . . ?
C12 Fe2 C19 154.5(2) . . ?
C15 Fe2 C19 125.16(18) . . ?
C20 Fe2 C19 40.5(2) . . ?
C11 Fe2 C13 67.95(17) . . ?
C18 Fe2 C13 107.4(2) . . ?
C12 Fe2 C13 40.76(18) . . ?
C15 Fe2 C13 67.69(19) . . ?
C20 Fe2 C13 154.6(2) . . ?
C19 Fe2 C13 119.7(2) . . ?
C11 Fe2 C17 121.49(16) . . ?
C18 Fe2 C17 40.49(18) . . ?
C12 Fe2 C17 107.84(18) . . ?
C15 Fe2 C17 156.71(18) . . ?
C20 Fe2 C17 68.12(18) . . ?
C19 Fe2 C17 68.07(18) . . ?
C13 Fe2 C17 125.6(2) . . ?
C11 Fe2 C16 109.38(16) . . ?
C18 Fe2 C16 67.85(19) . . ?
C12 Fe2 C16 126.42(18) . . ?
C15 Fe2 C16 121.91(18) . . ?
C20 Fe2 C16 40.28(18) . . ?
C19 Fe2 C16 67.80(19) . . ?
C13 Fe2 C16 163.3(2) . . ?
C17 Fe2 C16 40.44(18) . . ?
C11 Fe2 C14 68.44(16) . . ?
C18 Fe2 C14 124.3(2) . . ?
C12 Fe2 C14 68.59(18) . . ?
C15 Fe2 C14 40.59(18) . . ?
C20 Fe2 C14 120.4(2) . . ?
C19 Fe2 C14 106.90(19) . . ?
C13 Fe2 C14 40.0(2) . . ?
C17 Fe2 C14 161.5(2) . . ?
C16 Fe2 C14 156.0(2) . . ?
C25 N1 C22 110.8(3) . . ?
C25 N1 C23 111.4(3) . . ?
C22 N1 C23 113.8(3) . . ?
C2 C1 C5 107.2(4) . . ?
C2 C1 Se1 125.9(3) . . ?
C5 C1 Se1 126.7(3) . . ?
C2 C1 Fe1 70.2(2) . . ?
C5 C1 Fe1 69.7(2) . . ?
Se1 C1 Fe1 122.43(19) . . ?
C3 C2 C1 108.2(4) . . ?
C3 C2 Fe1 70.1(2) . . ?
C1 C2 Fe1 69.0(2) . . ?
C3 C2 H2A 126.2 . . ?
C1 C2 H2A 125.7 . . ?
Fe1 C2 H2A 125.8 . . ?
C4 C3 C2 108.2(4) . . ?
C4 C3 Fe1 70.1(3) . . ?
C2 C3 Fe1 69.4(2) . . ?
C4 C3 H3A 126.4 . . ?
C2 C3 H3A 125.4 . . ?
Fe1 C3 H3A 126.1 . . ?
C5 C4 C3 108.5(4) . . ?
C5 C4 Fe1 69.1(2) . . ?
C3 C4 Fe1 69.8(3) . . ?
C5 C4 H4A 125.8 . . ?
C3 C4 H4A 125.7 . . ?
Fe1 C4 H4A 125.8 . . ?
C4 C5 C1 107.9(4) . . ?
C4 C5 Fe1 70.6(3) . . ?
C1 C5 Fe1 68.9(2) . . ?
C4 C5 H5A 126.2 . . ?
C1 C5 H5A 126.0 . . ?
Fe1 C5 H5A 125.8 . . ?
C7 C6 C10 110.9(5) . . ?
C7 C6 Fe1 71.8(3) . . ?
C10 C6 Fe1 69.1(3) . . ?
C7 C6 H6A 123.0 . . ?
C10 C6 H6A 126.1 . . ?
Fe1 C6 H6A 124.7 . . ?
C6 C7 C8 110.1(6) . . ?
C6 C7 Fe1 70.3(3) . . ?
C8 C7 Fe1 70.7(3) . . ?
C6 C7 H7A 116.5 . . ?
C8 C7 H7A 133.4 . . ?
Fe1 C7 H7A 124.0 . . ?
C7 C8 C9 110.9(5) . . ?
C7 C8 Fe1 71.3(3) . . ?
C9 C8 Fe1 69.3(3) . . ?
C7 C8 H8A 130.1 . . ?
C9 C8 H8A 119.0 . . ?
Fe1 C8 H8A 125.1 . . ?
C8 C9 C10 104.8(5) . . ?
C8 C9 Fe1 71.8(3) . . ?
C10 C9 Fe1 67.7(3) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 145.9 . . ?
Fe1 C9 H9A 122.5 . . ?
C8 C9 H46A 156.9 . . ?
C10 C9 H46A 98.2 . . ?
Fe1 C9 H46A 120.5 . . ?
H9A C9 H46A 47.9 . . ?
C6 C10 C9 103.3(5) . . ?
C6 C10 Fe1 71.0(3) . . ?
C9 C10 Fe1 68.0(3) . . ?
C6 C10 H10A 143.8 . . ?
C9 C10 H10A 112.9 . . ?
Fe1 C10 H10A 123.7 . . ?
C12 C11 C15 108.6(4) . . ?
C12 C11 Se2 124.5(3) . . ?
C15 C11 Se2 126.8(3) . . ?
C12 C11 Fe2 69.9(2) . . ?
C15 C11 Fe2 70.1(2) . . ?
Se2 C11 Fe2 129.42(18) . . ?
C11 C12 C13 106.8(4) . . ?
C11 C12 Fe2 69.3(2) . . ?
C13 C12 Fe2 69.9(2) . . ?
C11 C12 H12A 126.5 . . ?
C13 C12 H12A 126.7 . . ?
Fe2 C12 H12A 126.4 . . ?
C14 C13 C12 109.4(4) . . ?
C14 C13 Fe2 70.2(2) . . ?
C12 C13 Fe2 69.3(2) . . ?
C14 C13 H13A 125.6 . . ?
C12 C13 H13A 125.0 . . ?
Fe2 C13 H13A 125.5 . . ?
C13 C14 C15 107.6(4) . . ?
C13 C14 Fe2 69.7(3) . . ?
C15 C14 Fe2 69.4(2) . . ?
C13 C14 H14A 125.7 . . ?
C15 C14 H14A 126.8 . . ?
Fe2 C14 H14A 126.2 . . ?
C11 C15 C14 107.7(4) . . ?
C11 C15 Fe2 69.0(2) . . ?
C14 C15 Fe2 70.0(2) . . ?
C11 C15 H15A 126.7 . . ?
C14 C15 H15A 125.6 . . ?
Fe2 C15 H15A 126.4 . . ?
C20 C16 C17 108.3(4) . . ?
C20 C16 Fe2 69.6(2) . . ?
C17 C16 Fe2 69.6(2) . . ?
C20 C16 H16A 126.0 . . ?
C17 C16 H16A 125.7 . . ?
Fe2 C16 H16A 125.9 . . ?
C18 C17 C16 107.4(4) . . ?
C18 C17 Fe2 69.3(3) . . ?
C16 C17 Fe2 69.9(2) . . ?
C18 C17 H17A 126.8 . . ?
C16 C17 H17A 125.8 . . ?
Fe2 C17 H17A 125.7 . . ?
C19 C18 C17 108.5(4) . . ?
C19 C18 Fe2 70.1(3) . . ?
C17 C18 Fe2 70.2(2) . . ?
C19 C18 H18A 126.3 . . ?
C17 C18 H18A 125.2 . . ?
Fe2 C18 H18A 126.2 . . ?
C18 C19 C20 107.9(4) . . ?
C18 C19 Fe2 69.5(2) . . ?
C20 C19 Fe2 69.7(2) . . ?
C18 C19 H19A 126.2 . . ?
C20 C19 H19A 125.9 . . ?
Fe2 C19 H19A 125.9 . . ?
C16 C20 C19 107.9(4) . . ?
C16 C20 Fe2 70.1(2) . . ?
C19 C20 Fe2 69.8(3) . . ?
C16 C20 H20A 125.9 . . ?
C19 C20 H20A 126.1 . . ?
Fe2 C20 H20A 125.9 . . ?
C22 C21 Se1 111.5(2) . . ?
C22 C21 H21A 109.3 . . ?
Se1 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
Se1 C21 H21B 109.3 . . ?
H21A C21 H21B 108.0 . . ?
N1 C22 C21 114.0(3) . . ?
N1 C22 H22A 108.8 . . ?
C21 C22 H22A 108.8 . . ?
N1 C22 H22B 108.8 . . ?
C21 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
N1 C23 C24 115.5(3) . . ?
N1 C23 H23A 108.4 . . ?
C24 C23 H23A 108.4 . . ?
N1 C23 H23B 108.4 . . ?
C24 C23 H23B 108.4 . . ?
H23A C23 H23B 107.5 . . ?
C23 C24 Se2 111.9(2) . . ?
C23 C24 H24A 109.2 . . ?
Se2 C24 H24A 109.2 . . ?
C23 C24 H24B 109.2 . . ?
Se2 C24 H24B 109.2 . . ?
H24A C24 H24B 107.9 . . ?
N1 C25 C26 114.0(3) . . ?
N1 C25 H25A 108.7 . . ?
C26 C25 H25A 108.7 . . ?
N1 C25 H25B 108.7 . . ?
C26 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
C27 C26 C39 120.0(3) . . ?
C27 C26 C25 118.2(3) . . ?
C39 C26 C25 121.7(3) . . ?
C26 C27 C28 123.2(3) . . ?
C26 C27 C32 119.8(3) . . ?
C28 C27 C32 117.0(3) . . ?
C29 C28 C27 121.6(3) . . ?
C29 C28 H28A 119.2 . . ?
C27 C28 H28A 119.2 . . ?
C28 C29 C30 120.6(4) . . ?
C28 C29 H29A 119.7 . . ?
C30 C29 H29A 119.7 . . ?
C31 C30 C29 120.5(4) . . ?
C31 C30 H30A 119.8 . . ?
C29 C30 H30A 119.8 . . ?
C30 C31 C32 121.0(4) . . ?
C30 C31 H31A 119.5 . . ?
C32 C31 H31A 119.5 . . ?
C33 C32 C31 121.8(3) . . ?
C33 C32 C27 118.9(3) . . ?
C31 C32 C27 119.3(3) . . ?
C34 C33 C32 122.4(3) . . ?
C34 C33 H33A 118.8 . . ?
C32 C33 H33A 118.8 . . ?
C33 C34 C35 121.6(3) . . ?
C33 C34 C39 119.2(3) . . ?
C35 C34 C39 119.2(3) . . ?
C36 C35 C34 122.1(4) . . ?
C36 C35 H35A 118.9 . . ?
C34 C35 H35A 118.9 . . ?
C35 C36 C37 119.2(4) . . ?
C35 C36 H36A 120.4 . . ?
C37 C36 H36A 120.4 . . ?
C38 C37 C36 121.1(4) . . ?
C38 C37 H37A 119.5 . . ?
C36 C37 H37A 119.5 . . ?
C37 C38 C39 121.5(4) . . ?
C37 C38 H38A 119.3 . . ?
C39 C38 H38A 119.3 . . ?
C26 C39 C38 123.5(3) . . ?
C26 C39 C34 119.6(3) . . ?
C38 C39 C34 116.9(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 Se1 C1 C2 96.0(3) . . . . ?
C21 Se1 C1 C5 -88.2(4) . . . . ?
C21 Se1 C1 Fe1 -176.0(2) . . . . ?
C10 Fe1 C1 C2 155.0(3) . . . . ?
C9 Fe1 C1 C2 -171.2(5) . . . . ?
C6 Fe1 C1 C2 113.1(3) . . . . ?
C5 Fe1 C1 C2 -117.9(4) . . . . ?
C3 Fe1 C1 C2 -37.3(3) . . . . ?
C8 Fe1 C1 C2 48.7(6) . . . . ?
C4 Fe1 C1 C2 -80.5(3) . . . . ?
C7 Fe1 C1 C2 74.9(3) . . . . ?
C10 Fe1 C1 C5 -87.0(3) . . . . ?
C9 Fe1 C1 C5 -53.3(6) . . . . ?
C6 Fe1 C1 C5 -128.9(3) . . . . ?
C2 Fe1 C1 C5 117.9(4) . . . . ?
C3 Fe1 C1 C5 80.6(3) . . . . ?
C8 Fe1 C1 C5 166.6(5) . . . . ?
C4 Fe1 C1 C5 37.4(3) . . . . ?
C7 Fe1 C1 C5 -167.1(3) . . . . ?
C10 Fe1 C1 Se1 34.3(4) . . . . ?
C9 Fe1 C1 Se1 68.1(6) . . . . ?
C6 Fe1 C1 Se1 -7.6(3) . . . . ?
C5 Fe1 C1 Se1 121.4(4) . . . . ?
C2 Fe1 C1 Se1 -120.7(4) . . . . ?
C3 Fe1 C1 Se1 -158.0(3) . . . . ?
C8 Fe1 C1 Se1 -72.0(6) . . . . ?
C4 Fe1 C1 Se1 158.8(3) . . . . ?
C7 Fe1 C1 Se1 -45.8(4) . . . . ?
C5 C1 C2 C3 -0.8(4) . . . . ?
Se1 C1 C2 C3 175.6(3) . . . . ?
Fe1 C1 C2 C3 59.3(3) . . . . ?
C5 C1 C2 Fe1 -60.2(3) . . . . ?
Se1 C1 C2 Fe1 116.3(3) . . . . ?
C10 Fe1 C2 C3 -172.2(5) . . . . ?
C9 Fe1 C2 C3 51.1(7) . . . . ?
C1 Fe1 C2 C3 -119.6(4) . . . . ?
C6 Fe1 C2 C3 155.8(3) . . . . ?
C5 Fe1 C2 C3 -80.8(3) . . . . ?
C8 Fe1 C2 C3 78.8(3) . . . . ?
C4 Fe1 C2 C3 -37.3(3) . . . . ?
C7 Fe1 C2 C3 116.6(3) . . . . ?
C10 Fe1 C2 C1 -52.6(5) . . . . ?
C9 Fe1 C2 C1 170.8(5) . . . . ?
C6 Fe1 C2 C1 -84.5(3) . . . . ?
C5 Fe1 C2 C1 38.8(2) . . . . ?
C3 Fe1 C2 C1 119.6(4) . . . . ?
C8 Fe1 C2 C1 -161.6(3) . . . . ?
C4 Fe1 C2 C1 82.4(3) . . . . ?
C7 Fe1 C2 C1 -123.8(3) . . . . ?
C1 C2 C3 C4 1.0(5) . . . . ?
Fe1 C2 C3 C4 59.6(3) . . . . ?
C1 C2 C3 Fe1 -58.6(3) . . . . ?
C10 Fe1 C3 C4 45.1(10) . . . . ?
C9 Fe1 C3 C4 79.7(4) . . . . ?
C1 Fe1 C3 C4 -81.8(3) . . . . ?
C6 Fe1 C3 C4 -169.4(4) . . . . ?
C5 Fe1 C3 C4 -37.1(3) . . . . ?
C2 Fe1 C3 C4 -119.4(4) . . . . ?
C8 Fe1 C3 C4 119.8(3) . . . . ?
C7 Fe1 C3 C4 159.8(3) . . . . ?
C10 Fe1 C3 C2 164.5(9) . . . . ?
C9 Fe1 C3 C2 -160.9(3) . . . . ?
C1 Fe1 C3 C2 37.6(2) . . . . ?
C6 Fe1 C3 C2 -50.0(5) . . . . ?
C5 Fe1 C3 C2 82.3(3) . . . . ?
C8 Fe1 C3 C2 -120.9(3) . . . . ?
C4 Fe1 C3 C2 119.4(4) . . . . ?
C7 Fe1 C3 C2 -80.8(3) . . . . ?
C2 C3 C4 C5 -0.7(5) . . . . ?
Fe1 C3 C4 C5 58.4(3) . . . . ?
C2 C3 C4 Fe1 -59.2(3) . . . . ?
C10 Fe1 C4 C5 72.3(4) . . . . ?
C9 Fe1 C4 C5 119.0(3) . . . . ?
C1 Fe1 C4 C5 -38.4(3) . . . . ?
C6 Fe1 C4 C5 38.0(10) . . . . ?
C2 Fe1 C4 C5 -82.5(3) . . . . ?
C3 Fe1 C4 C5 -120.2(4) . . . . ?
C8 Fe1 C4 C5 160.4(3) . . . . ?
C7 Fe1 C4 C5 -164.8(5) . . . . ?
C10 Fe1 C4 C3 -167.6(3) . . . . ?
C9 Fe1 C4 C3 -120.8(3) . . . . ?
C1 Fe1 C4 C3 81.8(3) . . . . ?
C6 Fe1 C4 C3 158.1(8) . . . . ?
C5 Fe1 C4 C3 120.2(4) . . . . ?
C2 Fe1 C4 C3 37.7(3) . . . . ?
C8 Fe1 C4 C3 -79.4(4) . . . . ?
C7 Fe1 C4 C3 -44.7(7) . . . . ?
C3 C4 C5 C1 0.2(5) . . . . ?
Fe1 C4 C5 C1 59.1(3) . . . . ?
C3 C4 C5 Fe1 -58.8(3) . . . . ?
C2 C1 C5 C4 0.4(5) . . . . ?
Se1 C1 C5 C4 -176.0(3) . . . . ?
Fe1 C1 C5 C4 -60.1(3) . . . . ?
C2 C1 C5 Fe1 60.5(3) . . . . ?
Se1 C1 C5 Fe1 -115.9(3) . . . . ?
C10 Fe1 C5 C4 -128.9(4) . . . . ?
C9 Fe1 C5 C4 -81.4(4) . . . . ?
C1 Fe1 C5 C4 119.0(4) . . . . ?
C6 Fe1 C5 C4 -169.5(3) . . . . ?
C2 Fe1 C5 C4 80.6(3) . . . . ?
C3 Fe1 C5 C4 36.9(3) . . . . ?
C8 Fe1 C5 C4 -48.6(7) . . . . ?
C7 Fe1 C5 C4 157.7(8) . . . . ?
C10 Fe1 C5 C1 112.2(3) . . . . ?
C9 Fe1 C5 C1 159.6(3) . . . . ?
C6 Fe1 C5 C1 71.5(4) . . . . ?
C2 Fe1 C5 C1 -38.3(2) . . . . ?
C3 Fe1 C5 C1 -82.1(3) . . . . ?
C8 Fe1 C5 C1 -167.6(5) . . . . ?
C4 Fe1 C5 C1 -119.0(4) . . . . ?
C7 Fe1 C5 C1 38.7(9) . . . . ?
C10 Fe1 C6 C7 121.8(5) . . . . ?
C9 Fe1 C6 C7 78.3(4) . . . . ?
C1 Fe1 C6 C7 -123.8(4) . . . . ?
C5 Fe1 C6 C7 -165.0(4) . . . . ?
C2 Fe1 C6 C7 -80.7(4) . . . . ?
C3 Fe1 C6 C7 -46.3(6) . . . . ?
C8 Fe1 C6 C7 35.8(4) . . . . ?
C4 Fe1 C6 C7 164.4(8) . . . . ?
C9 Fe1 C6 C10 -43.5(4) . . . . ?
C1 Fe1 C6 C10 114.4(3) . . . . ?
C5 Fe1 C6 C10 73.2(4) . . . . ?
C2 Fe1 C6 C10 157.5(3) . . . . ?
C3 Fe1 C6 C10 -168.0(4) . . . . ?
C8 Fe1 C6 C10 -86.0(4) . . . . ?
C4 Fe1 C6 C10 42.6(10) . . . . ?
C7 Fe1 C6 C10 -121.8(5) . . . . ?
C10 C6 C7 C8 -1.5(6) . . . . ?
Fe1 C6 C7 C8 -59.7(4) . . . . ?
C10 C6 C7 Fe1 58.2(4) . . . . ?
C10 Fe1 C7 C6 -36.4(4) . . . . ?
C9 Fe1 C7 C6 -85.1(4) . . . . ?
C1 Fe1 C7 C6 73.7(4) . . . . ?
C5 Fe1 C7 C6 43.6(10) . . . . ?
C2 Fe1 C7 C6 114.9(4) . . . . ?
C3 Fe1 C7 C6 157.0(4) . . . . ?
C8 Fe1 C7 C6 -120.8(6) . . . . ?
C4 Fe1 C7 C6 -171.6(5) . . . . ?
C10 Fe1 C7 C8 84.3(4) . . . . ?
C9 Fe1 C7 C8 35.7(4) . . . . ?
C1 Fe1 C7 C8 -165.5(3) . . . . ?
C6 Fe1 C7 C8 120.8(6) . . . . ?
C5 Fe1 C7 C8 164.4(7) . . . . ?
C2 Fe1 C7 C8 -124.3(4) . . . . ?
C3 Fe1 C7 C8 -82.2(4) . . . . ?
C4 Fe1 C7 C8 -50.8(7) . . . . ?
C6 C7 C8 C9 1.4(6) . . . . ?
Fe1 C7 C8 C9 -58.0(4) . . . . ?
C6 C7 C8 Fe1 59.4(4) . . . . ?
C10 Fe1 C8 C7 -79.2(4) . . . . ?
C9 Fe1 C8 C7 -122.1(5) . . . . ?
C1 Fe1 C8 C7 36.3(7) . . . . ?
C6 Fe1 C8 C7 -35.7(4) . . . . ?
C5 Fe1 C8 C7 -167.8(5) . . . . ?
C2 Fe1 C8 C7 72.6(4) . . . . ?
C3 Fe1 C8 C7 114.9(4) . . . . ?
C4 Fe1 C8 C7 156.8(4) . . . . ?
C10 Fe1 C8 C9 42.9(4) . . . . ?
C1 Fe1 C8 C9 158.4(5) . . . . ?
C6 Fe1 C8 C9 86.4(4) . . . . ?
C5 Fe1 C8 C9 -45.7(7) . . . . ?
C2 Fe1 C8 C9 -165.3(3) . . . . ?
C3 Fe1 C8 C9 -123.0(4) . . . . ?
C4 Fe1 C8 C9 -81.1(4) . . . . ?
C7 Fe1 C8 C9 122.1(5) . . . . ?
C7 C8 C9 C10 -0.8(6) . . . . ?
Fe1 C8 C9 C10 -60.0(3) . . . . ?
C7 C8 C9 Fe1 59.2(4) . . . . ?
C10 Fe1 C9 C8 -115.1(5) . . . . ?
C1 Fe1 C9 C8 -159.2(5) . . . . ?
C6 Fe1 C9 C8 -76.0(4) . . . . ?
C5 Fe1 C9 C8 161.2(3) . . . . ?
C2 Fe1 C9 C8 37.7(7) . . . . ?
C3 Fe1 C9 C8 75.8(4) . . . . ?
C4 Fe1 C9 C8 118.3(4) . . . . ?
C7 Fe1 C9 C8 -34.8(3) . . . . ?
C1 Fe1 C9 C10 -44.0(7) . . . . ?
C6 Fe1 C9 C10 39.2(3) . . . . ?
C5 Fe1 C9 C10 -83.7(4) . . . . ?
C2 Fe1 C9 C10 152.8(5) . . . . ?
C3 Fe1 C9 C10 -169.0(3) . . . . ?
C8 Fe1 C9 C10 115.1(5) . . . . ?
C4 Fe1 C9 C10 -126.6(4) . . . . ?
C7 Fe1 C9 C10 80.3(4) . . . . ?
C7 C6 C10 C9 0.9(6) . . . . ?
Fe1 C6 C10 C9 60.7(3) . . . . ?
C7 C6 C10 Fe1 -59.8(4) . . . . ?
C8 C9 C10 C6 -0.1(5) . . . . ?
Fe1 C9 C10 C6 -62.9(3) . . . . ?
C8 C9 C10 Fe1 62.8(3) . . . . ?
C9 Fe1 C10 C6 113.7(5) . . . . ?
C1 Fe1 C10 C6 -83.0(4) . . . . ?
C5 Fe1 C10 C6 -127.4(3) . . . . ?
C2 Fe1 C10 C6 -46.5(6) . . . . ?
C3 Fe1 C10 C6 155.4(8) . . . . ?
C8 Fe1 C10 C6 75.9(4) . . . . ?
C4 Fe1 C10 C6 -168.2(3) . . . . ?
C7 Fe1 C10 C6 34.7(3) . . . . ?
C1 Fe1 C10 C9 163.3(3) . . . . ?
C6 Fe1 C10 C9 -113.7(5) . . . . ?
C5 Fe1 C10 C9 118.9(3) . . . . ?
C2 Fe1 C10 C9 -160.2(4) . . . . ?
C3 Fe1 C10 C9 41.8(11) . . . . ?
C8 Fe1 C10 C9 -37.8(3) . . . . ?
C4 Fe1 C10 C9 78.1(4) . . . . ?
C7 Fe1 C10 C9 -79.0(4) . . . . ?
C24 Se2 C11 C12 -71.9(3) . . . . ?
C24 Se2 C11 C15 102.9(3) . . . . ?
C24 Se2 C11 Fe2 -163.4(2) . . . . ?
C18 Fe2 C11 C12 -44.9(5) . . . . ?
C15 Fe2 C11 C12 119.5(3) . . . . ?
C20 Fe2 C11 C12 -165.6(3) . . . . ?
C19 Fe2 C11 C12 158.9(6) . . . . ?
C13 Fe2 C11 C12 38.5(3) . . . . ?
C17 Fe2 C11 C12 -80.7(3) . . . . ?
C16 Fe2 C11 C12 -123.8(3) . . . . ?
C14 Fe2 C11 C12 81.8(3) . . . . ?
C18 Fe2 C11 C15 -164.4(4) . . . . ?
C12 Fe2 C11 C15 -119.5(3) . . . . ?
C20 Fe2 C11 C15 75.0(3) . . . . ?
C19 Fe2 C11 C15 39.4(7) . . . . ?
C13 Fe2 C11 C15 -80.9(3) . . . . ?
C17 Fe2 C11 C15 159.8(2) . . . . ?
C16 Fe2 C11 C15 116.7(3) . . . . ?
C14 Fe2 C11 C15 -37.7(3) . . . . ?
C18 Fe2 C11 Se2 73.8(5) . . . . ?
C12 Fe2 C11 Se2 118.7(4) . . . . ?
C15 Fe2 C11 Se2 -121.8(4) . . . . ?
C20 Fe2 C11 Se2 -46.8(3) . . . . ?
C19 Fe2 C11 Se2 -82.4(7) . . . . ?
C13 Fe2 C11 Se2 157.3(3) . . . . ?
C17 Fe2 C11 Se2 38.0(3) . . . . ?
C16 Fe2 C11 Se2 -5.1(3) . . . . ?
C14 Fe2 C11 Se2 -159.5(3) . . . . ?
C15 C11 C12 C13 -0.5(4) . . . . ?
Se2 C11 C12 C13 175.1(3) . . . . ?
Fe2 C11 C12 C13 -60.2(3) . . . . ?
C15 C11 C12 Fe2 59.7(3) . . . . ?
Se2 C11 C12 Fe2 -124.7(3) . . . . ?
C18 Fe2 C12 C11 160.4(2) . . . . ?
C15 Fe2 C12 C11 -37.7(2) . . . . ?
C20 Fe2 C12 C11 44.9(7) . . . . ?
C19 Fe2 C12 C11 -165.8(4) . . . . ?
C13 Fe2 C12 C11 -117.8(4) . . . . ?
C17 Fe2 C12 C11 117.9(3) . . . . ?
C16 Fe2 C12 C11 77.0(3) . . . . ?
C14 Fe2 C12 C11 -81.4(3) . . . . ?
C11 Fe2 C12 C13 117.8(4) . . . . ?
C18 Fe2 C12 C13 -81.8(3) . . . . ?
C15 Fe2 C12 C13 80.1(3) . . . . ?
C20 Fe2 C12 C13 162.7(6) . . . . ?
C19 Fe2 C12 C13 -48.0(5) . . . . ?
C17 Fe2 C12 C13 -124.3(3) . . . . ?
C16 Fe2 C12 C13 -165.2(3) . . . . ?
C14 Fe2 C12 C13 36.4(3) . . . . ?
C11 C12 C13 C14 0.9(5) . . . . ?
Fe2 C12 C13 C14 -59.0(3) . . . . ?
C11 C12 C13 Fe2 59.8(3) . . . . ?
C11 Fe2 C13 C14 82.3(3) . . . . ?
C18 Fe2 C13 C14 -123.1(3) . . . . ?
C12 Fe2 C13 C14 120.8(4) . . . . ?
C15 Fe2 C13 C14 38.0(3) . . . . ?
C20 Fe2 C13 C14 -47.8(6) . . . . ?
C19 Fe2 C13 C14 -80.8(3) . . . . ?
C17 Fe2 C13 C14 -163.9(3) . . . . ?
C16 Fe2 C13 C14 166.3(6) . . . . ?
C11 Fe2 C13 C12 -38.5(3) . . . . ?
C18 Fe2 C13 C12 116.1(3) . . . . ?
C15 Fe2 C13 C12 -82.8(3) . . . . ?
C20 Fe2 C13 C12 -168.6(4) . . . . ?
C19 Fe2 C13 C12 158.4(3) . . . . ?
C17 Fe2 C13 C12 75.3(3) . . . . ?
C16 Fe2 C13 C12 45.5(8) . . . . ?
C14 Fe2 C13 C12 -120.8(4) . . . . ?
C12 C13 C14 C15 -0.9(5) . . . . ?
Fe2 C13 C14 C15 -59.3(3) . . . . ?
C12 C13 C14 Fe2 58.4(3) . . . . ?
C11 Fe2 C14 C13 -81.0(3) . . . . ?
C18 Fe2 C14 C13 75.5(3) . . . . ?
C12 Fe2 C14 C13 -37.0(3) . . . . ?
C15 Fe2 C14 C13 -118.9(4) . . . . ?
C20 Fe2 C14 C13 158.4(3) . . . . ?
C19 Fe2 C14 C13 116.4(3) . . . . ?
C17 Fe2 C14 C13 45.2(7) . . . . ?
C16 Fe2 C14 C13 -170.4(4) . . . . ?
C11 Fe2 C14 C15 37.9(2) . . . . ?
C18 Fe2 C14 C15 -165.7(3) . . . . ?
C12 Fe2 C14 C15 81.8(3) . . . . ?
C20 Fe2 C14 C15 -82.8(3) . . . . ?
C19 Fe2 C14 C15 -124.8(3) . . . . ?
C13 Fe2 C14 C15 118.9(4) . . . . ?
C17 Fe2 C14 C15 164.0(5) . . . . ?
C16 Fe2 C14 C15 -51.5(5) . . . . ?
C12 C11 C15 C14 -0.1(4) . . . . ?
Se2 C11 C15 C14 -175.5(3) . . . . ?
Fe2 C11 C15 C14 59.5(3) . . . . ?
C12 C11 C15 Fe2 -59.6(3) . . . . ?
Se2 C11 C15 Fe2 125.0(3) . . . . ?
C13 C14 C15 C11 0.6(5) . . . . ?
Fe2 C14 C15 C11 -58.9(3) . . . . ?
C13 C14 C15 Fe2 59.5(3) . . . . ?
C18 Fe2 C15 C11 159.4(5) . . . . ?
C12 Fe2 C15 C11 37.6(2) . . . . ?
C20 Fe2 C15 C11 -125.2(3) . . . . ?
C19 Fe2 C15 C11 -166.9(3) . . . . ?
C13 Fe2 C15 C11 81.6(3) . . . . ?
C17 Fe2 C15 C11 -48.1(5) . . . . ?
C16 Fe2 C15 C11 -83.0(3) . . . . ?
C14 Fe2 C15 C11 119.1(3) . . . . ?
C11 Fe2 C15 C14 -119.1(3) . . . . ?
C18 Fe2 C15 C14 40.3(7) . . . . ?
C12 Fe2 C15 C14 -81.6(3) . . . . ?
C20 Fe2 C15 C14 115.7(3) . . . . ?
C19 Fe2 C15 C14 74.0(3) . . . . ?
C13 Fe2 C15 C14 -37.5(3) . . . . ?
C17 Fe2 C15 C14 -167.3(4) . . . . ?
C16 Fe2 C15 C14 157.9(3) . . . . ?
C11 Fe2 C16 C20 -124.1(3) . . . . ?
C18 Fe2 C16 C20 81.7(3) . . . . ?
C12 Fe2 C16 C20 -166.5(3) . . . . ?
C15 Fe2 C16 C20 -80.7(3) . . . . ?
C19 Fe2 C16 C20 37.9(3) . . . . ?
C13 Fe2 C16 C20 158.1(6) . . . . ?
C17 Fe2 C16 C20 119.7(4) . . . . ?
C14 Fe2 C16 C20 -43.8(6) . . . . ?
C11 Fe2 C16 C17 116.2(3) . . . . ?
C18 Fe2 C16 C17 -38.0(3) . . . . ?
C12 Fe2 C16 C17 73.8(3) . . . . ?
C15 Fe2 C16 C17 159.6(2) . . . . ?
C20 Fe2 C16 C17 -119.7(4) . . . . ?
C19 Fe2 C16 C17 -81.8(3) . . . . ?
C13 Fe2 C16 C17 38.4(8) . . . . ?
C14 Fe2 C16 C17 -163.5(4) . . . . ?
C20 C16 C17 C18 0.4(5) . . . . ?
Fe2 C16 C17 C18 59.4(3) . . . . ?
C20 C16 C17 Fe2 -59.0(3) . . . . ?
C11 Fe2 C17 C18 158.2(3) . . . . ?
C12 Fe2 C17 C18 115.6(3) . . . . ?
C15 Fe2 C17 C18 -167.0(4) . . . . ?
C20 Fe2 C17 C18 -81.4(3) . . . . ?
C19 Fe2 C17 C18 -37.6(3) . . . . ?
C13 Fe2 C17 C18 74.1(3) . . . . ?
C16 Fe2 C17 C18 -118.6(4) . . . . ?
C14 Fe2 C17 C18 40.0(7) . . . . ?
C11 Fe2 C17 C16 -83.2(3) . . . . ?
C18 Fe2 C17 C16 118.6(4) . . . . ?
C12 Fe2 C17 C16 -125.7(3) . . . . ?
C15 Fe2 C17 C16 -48.3(5) . . . . ?
C20 Fe2 C17 C16 37.2(3) . . . . ?
C19 Fe2 C17 C16 81.0(3) . . . . ?
C13 Fe2 C17 C16 -167.3(3) . . . . ?
C14 Fe2 C17 C16 158.6(5) . . . . ?
C16 C17 C18 C19 0.1(5) . . . . ?
Fe2 C17 C18 C19 59.9(3) . . . . ?
C16 C17 C18 Fe2 -59.8(3) . . . . ?
C11 Fe2 C18 C19 -169.5(4) . . . . ?
C12 Fe2 C18 C19 158.4(3) . . . . ?
C15 Fe2 C18 C19 44.4(7) . . . . ?
C20 Fe2 C18 C19 -37.7(3) . . . . ?
C13 Fe2 C18 C19 115.7(3) . . . . ?
C17 Fe2 C18 C19 -119.2(4) . . . . ?
C16 Fe2 C18 C19 -81.3(3) . . . . ?
C14 Fe2 C18 C19 75.0(4) . . . . ?
C11 Fe2 C18 C17 -50.3(6) . . . . ?
C12 Fe2 C18 C17 -82.4(3) . . . . ?
C15 Fe2 C18 C17 163.6(5) . . . . ?
C20 Fe2 C18 C17 81.6(3) . . . . ?
C19 Fe2 C18 C17 119.2(4) . . . . ?
C13 Fe2 C18 C17 -125.0(3) . . . . ?
C16 Fe2 C18 C17 37.9(3) . . . . ?
C14 Fe2 C18 C17 -165.7(3) . . . . ?
C17 C18 C19 C20 -0.6(5) . . . . ?
Fe2 C18 C19 C20 59.4(3) . . . . ?
C17 C18 C19 Fe2 -59.9(3) . . . . ?
C11 Fe2 C19 C18 165.2(5) . . . . ?
C12 Fe2 C19 C18 -47.9(6) . . . . ?
C15 Fe2 C19 C18 -164.3(3) . . . . ?
C20 Fe2 C19 C18 119.2(4) . . . . ?
C13 Fe2 C19 C18 -81.9(4) . . . . ?
C17 Fe2 C19 C18 37.6(3) . . . . ?
C16 Fe2 C19 C18 81.4(3) . . . . ?
C14 Fe2 C19 C18 -123.5(3) . . . . ?
C11 Fe2 C19 C20 46.0(7) . . . . ?
C18 Fe2 C19 C20 -119.2(4) . . . . ?
C12 Fe2 C19 C20 -167.1(4) . . . . ?
C15 Fe2 C19 C20 76.5(3) . . . . ?
C13 Fe2 C19 C20 158.9(3) . . . . ?
C17 Fe2 C19 C20 -81.5(3) . . . . ?
C16 Fe2 C19 C20 -37.7(3) . . . . ?
C14 Fe2 C19 C20 117.3(3) . . . . ?
C17 C16 C20 C19 -0.7(5) . . . . ?
Fe2 C16 C20 C19 -59.8(3) . . . . ?
C17 C16 C20 Fe2 59.1(3) . . . . ?
C18 C19 C20 C16 0.8(5) . . . . ?
Fe2 C19 C20 C16 60.0(3) . . . . ?
C18 C19 C20 Fe2 -59.2(3) . . . . ?
C11 Fe2 C20 C16 76.4(3) . . . . ?
C18 Fe2 C20 C16 -81.2(3) . . . . ?
C12 Fe2 C20 C16 41.4(8) . . . . ?
C15 Fe2 C20 C16 118.1(3) . . . . ?
C19 Fe2 C20 C16 -118.8(4) . . . . ?
C13 Fe2 C20 C16 -165.5(4) . . . . ?
C17 Fe2 C20 C16 -37.4(3) . . . . ?
C14 Fe2 C20 C16 160.9(3) . . . . ?
C11 Fe2 C20 C19 -164.8(3) . . . . ?
C18 Fe2 C20 C19 37.6(3) . . . . ?
C12 Fe2 C20 C19 160.2(6) . . . . ?
C15 Fe2 C20 C19 -123.1(3) . . . . ?
C13 Fe2 C20 C19 -46.7(6) . . . . ?
C17 Fe2 C20 C19 81.4(3) . . . . ?
C16 Fe2 C20 C19 118.8(4) . . . . ?
C14 Fe2 C20 C19 -80.3(3) . . . . ?
C1 Se1 C21 C22 -49.8(3) . . . . ?
C25 N1 C22 C21 175.8(3) . . . . ?
C23 N1 C22 C21 -57.7(4) . . . . ?
Se1 C21 C22 N1 -172.4(2) . . . . ?
C25 N1 C23 C24 61.6(4) . . . . ?
C22 N1 C23 C24 -64.6(4) . . . . ?
N1 C23 C24 Se2 166.3(2) . . . . ?
C11 Se2 C24 C23 -66.3(3) . . . . ?
C22 N1 C25 C26 -70.0(4) . . . . ?
C23 N1 C25 C26 162.2(3) . . . . ?
N1 C25 C26 C27 -75.2(4) . . . . ?
N1 C25 C26 C39 107.8(4) . . . . ?
C39 C26 C27 C28 -176.3(3) . . . . ?
C25 C26 C27 C28 6.7(5) . . . . ?
C39 C26 C27 C32 3.9(5) . . . . ?
C25 C26 C27 C32 -173.1(3) . . . . ?
C26 C27 C28 C29 -178.2(3) . . . . ?
C32 C27 C28 C29 1.6(5) . . . . ?
C27 C28 C29 C30 0.4(6) . . . . ?
C28 C29 C30 C31 -1.5(7) . . . . ?
C29 C30 C31 C32 0.3(6) . . . . ?
C30 C31 C32 C33 -179.3(4) . . . . ?
C30 C31 C32 C27 1.8(6) . . . . ?
C26 C27 C32 C33 -1.9(5) . . . . ?
C28 C27 C32 C33 178.3(3) . . . . ?
C26 C27 C32 C31 177.1(3) . . . . ?
C28 C27 C32 C31 -2.7(5) . . . . ?
C31 C32 C33 C34 -179.6(4) . . . . ?
C27 C32 C33 C34 -0.6(6) . . . . ?
C32 C33 C34 C35 -179.2(4) . . . . ?
C32 C33 C34 C39 1.1(6) . . . . ?
C33 C34 C35 C36 -179.7(4) . . . . ?
C39 C34 C35 C36 0.1(6) . . . . ?
C34 C35 C36 C37 -1.7(7) . . . . ?
C35 C36 C37 C38 2.3(7) . . . . ?
C36 C37 C38 C39 -1.3(6) . . . . ?
C27 C26 C39 C38 176.8(3) . . . . ?
C25 C26 C39 C38 -6.2(5) . . . . ?
C27 C26 C39 C34 -3.5(5) . . . . ?
C25 C26 C39 C34 173.5(3) . . . . ?
C37 C38 C39 C26 179.4(4) . . . . ?
C37 C38 C39 C34 -0.3(5) . . . . ?
C33 C34 C39 C26 1.0(5) . . . . ?
C35 C34 C39 C26 -178.8(3) . . . . ?
C33 C34 C39 C38 -179.3(3) . . . . ?
C35 C34 C39 C38 0.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.102
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.105
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 992606'
_audit_update_record             
;
2014-03-19 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C79 H76 Cl2 Cu4 Fe4 I4 N2 Se4'
_chemical_formula_weight         2425.32

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'
Cu Cu 0.3201 1.2651 '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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   18.6299(10)
_cell_length_b                   15.4647(8)
_cell_length_c                   32.7558(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 120.177(2)
_cell_angle_gamma                90.00
_cell_volume                     8158.2(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9949
_cell_measurement_theta_min      2.18
_cell_measurement_theta_max      27.41

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             4664
_exptl_absorpt_coefficient_mu    5.118
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  0.5140
_exptl_absorpt_correction_T_max  0.5559
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            48848
_diffrn_reflns_av_R_equivalents  0.1097
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_theta_min         1.36
_diffrn_reflns_theta_max         26.00
_reflns_number_total             16017
_reflns_number_gt                10132
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0235P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16017
_refine_ls_number_parameters     892
_refine_ls_number_restraints     2618
_refine_ls_R_factor_all          0.0735
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1048
_refine_ls_wR_factor_gt          0.0997
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.077
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.32731(3) 0.86382(3) 1.071211(14) 0.03897(12) Uani 1 1 d U . .
I2 I 0.35547(3) 1.05575(3) 0.980234(15) 0.04304(12) Uani 1 1 d U . .
I3 I 0.13303(3) 1.05753(3) 1.002323(14) 0.04080(12) Uani 1 1 d U . .
I4 I 0.16169(3) 0.86224(3) 0.914158(14) 0.04105(12) Uani 1 1 d U . .
Se1 Se 0.41893(4) 0.80899(4) 0.98109(2) 0.03890(17) Uani 1 1 d U . .
Se2 Se 0.61971(4) 0.87475(4) 0.90051(2) 0.03958(17) Uani 1 1 d U . .
Se3 Se 0.07094(4) 0.81451(4) 1.00695(2) 0.03700(16) Uani 1 1 d U . .
Se4 Se -0.11172(4) 0.87890(4) 1.12541(2) 0.04228(17) Uani 1 1 d U . .
Cu1 Cu 0.31471(6) 0.89217(6) 0.98820(3) 0.0477(2) Uani 1 1 d U . .
Cu2 Cu 0.29042(5) 1.02463(6) 1.03876(3) 0.0477(2) Uani 1 1 d U . .
Cu3 Cu 0.17401(6) 0.89253(5) 0.99649(3) 0.0463(2) Uani 1 1 d U . .
Cu4 Cu 0.19377(6) 1.02767(6) 0.94185(3) 0.0497(2) Uani 1 1 d U . .
Fe1 Fe 0.41649(6) 0.60615(6) 1.02959(3) 0.0393(2) Uani 1 1 d U . .
Fe2 Fe 0.70995(8) 0.83102(9) 0.83259(4) 0.0696(3) Uani 1 1 d U . .
Fe3 Fe 0.07231(6) 0.60830(6) 0.96303(3) 0.0378(2) Uani 1 1 d U . .
Fe4 Fe -0.23272(8) 0.83685(8) 1.17740(4) 0.0662(3) Uani 1 1 d U . .
N1 N 0.4325(3) 0.8026(4) 0.85516(17) 0.0423(9) Uani 1 1 d U . .
N2 N 0.0645(3) 0.8324(3) 1.13481(17) 0.0411(9) Uani 1 1 d U . .
C1 C 0.3197(5) 0.8120(5) 0.7339(2) 0.0527(10) Uani 1 1 d U . .
C2 C 0.2642(5) 0.8788(5) 0.7326(2) 0.0557(11) Uani 1 1 d U . .
H2 H 0.2562 0.8850 0.7583 0.067 Uiso 1 1 calc R . .
C3 C 0.2242(5) 0.9317(5) 0.6960(2) 0.0621(13) Uani 1 1 d U . .
H3 H 0.1890 0.9736 0.6966 0.074 Uiso 1 1 calc R . .
C4 C 0.2343(5) 0.9253(5) 0.6559(3) 0.0678(14) Uani 1 1 d U . .
H4 H 0.2063 0.9631 0.6306 0.081 Uiso 1 1 calc R . .
C5 C 0.2839(5) 0.8649(5) 0.6547(3) 0.0612(12) Uani 1 1 d U . .
H5 H 0.2892 0.8606 0.6280 0.073 Uiso 1 1 calc R . .
C6 C 0.3302(5) 0.8055(5) 0.6935(2) 0.0568(11) Uani 1 1 d U . .
C7 C 0.3835(5) 0.7449(5) 0.6922(2) 0.0579(11) Uani 1 1 d U . .
H7 H 0.3906 0.7428 0.6661 0.069 Uiso 1 1 calc R . .
C8 C 0.4255(5) 0.6885(5) 0.7281(2) 0.0579(11) Uani 1 1 d U . .
C9 C 0.4819(5) 0.6246(5) 0.7274(3) 0.0631(12) Uani 1 1 d U . .
H9 H 0.4891 0.6218 0.7014 0.076 Uiso 1 1 calc R . .
C10 C 0.5237(5) 0.5699(5) 0.7629(3) 0.0683(14) Uani 1 1 d U . .
H10 H 0.5587 0.5288 0.7614 0.082 Uiso 1 1 calc R . .
C11 C 0.5141(5) 0.5748(5) 0.8033(3) 0.0680(14) Uani 1 1 d U . .
H11 H 0.5429 0.5361 0.8280 0.082 Uiso 1 1 calc R . .
C12 C 0.4649(5) 0.6337(5) 0.8065(3) 0.0584(11) Uani 1 1 d U . .
H12 H 0.4621 0.6359 0.8340 0.070 Uiso 1 1 calc R . .
C13 C 0.4163(5) 0.6938(5) 0.7694(2) 0.0555(10) Uani 1 1 d U . .
C14 C 0.3626(5) 0.7553(5) 0.7710(2) 0.0513(9) Uani 1 1 d U . .
C15 C 0.3580(4) 0.7611(5) 0.8162(2) 0.0478(10) Uani 1 1 d U . .
H15A H 0.3092 0.7940 0.8099 0.057 Uiso 1 1 calc R . .
H15B H 0.3523 0.7034 0.8258 0.057 Uiso 1 1 calc R . .
C16 C 0.4443(4) 0.7852(4) 0.9020(2) 0.0424(9) Uani 1 1 d U . .
H16A H 0.5003 0.8021 0.9254 0.051 Uiso 1 1 calc R . .
H16B H 0.4399 0.7233 0.9050 0.051 Uiso 1 1 calc R . .
C17 C 0.3837(4) 0.8304(4) 0.9141(2) 0.0425(10) Uani 1 1 d U . .
H17A H 0.3280 0.8083 0.8941 0.051 Uiso 1 1 calc R . .
H17B H 0.3832 0.8921 0.9086 0.051 Uiso 1 1 calc R . .
C18 C 0.3888(4) 0.6912(4) 0.9757(2) 0.0410(9) Uani 1 1 d U . .
C19 C 0.4379(4) 0.6193(4) 0.9748(2) 0.0442(10) Uani 1 1 d U . .
H19 H 0.4898 0.6236 0.9774 0.053 Uiso 1 1 d R . .
C20 C 0.3932(4) 0.5427(5) 0.9695(2) 0.0476(11) Uani 1 1 d U . .
H20 H 0.4109 0.4872 0.9679 0.057 Uiso 1 1 d R . .
C21 C 0.3177(4) 0.5640(4) 0.9670(2) 0.0472(11) Uani 1 1 d U . .
H21 H 0.2769 0.5253 0.9637 0.057 Uiso 1 1 d R . .
C22 C 0.3150(4) 0.6558(4) 0.9708(2) 0.0450(10) Uani 1 1 d U . .
H22 H 0.2718 0.6870 0.9702 0.054 Uiso 1 1 d R . .
C23 C 0.4031(4) 0.6323(4) 1.0868(2) 0.0470(10) Uani 1 1 d U . .
H23 H 0.3583 0.6596 1.0864 0.056 Uiso 1 1 d R . .
C24 C 0.4742(4) 0.6732(5) 1.0913(2) 0.0490(11) Uani 1 1 d U . .
H24 H 0.4845 0.7324 1.0939 0.059 Uiso 1 1 d R . .
C25 C 0.5275(5) 0.6077(5) 1.0916(2) 0.0498(11) Uani 1 1 d U . .
H25 H 0.5797 0.6165 1.0951 0.060 Uiso 1 1 d R . .
C26 C 0.4885(4) 0.5270(5) 1.0857(2) 0.0495(11) Uani 1 1 d U . .
H26 H 0.5096 0.4736 1.0839 0.059 Uiso 1 1 d R . .
C27 C 0.4119(4) 0.5419(5) 1.0829(2) 0.0482(11) Uani 1 1 d U . .
H27 H 0.3734 0.4997 1.0791 0.058 Uiso 1 1 d R . .
C28 C 0.4387(4) 0.8946(4) 0.8448(2) 0.0472(10) Uani 1 1 d U . .
H28A H 0.3908 0.9254 0.8417 0.057 Uiso 1 1 calc R . .
H28B H 0.4369 0.8983 0.8147 0.057 Uiso 1 1 calc R . .
C29 C 0.5170(4) 0.9390(4) 0.8822(2) 0.0465(11) Uani 1 1 d U . .
H29A H 0.5123 0.9479 0.9101 0.056 Uiso 1 1 calc R . .
H29B H 0.5209 0.9954 0.8705 0.056 Uiso 1 1 calc R . .
C30 C 0.6269(5) 0.8907(5) 0.8459(3) 0.0601(10) Uani 1 1 d U . .
C31 C 0.6739(5) 0.9539(6) 0.8374(3) 0.0678(12) Uani 1 1 d U . .
H31 H 0.7068 0.9974 0.8579 0.081 Uiso 1 1 d R . .
C32 C 0.6602(5) 0.9372(6) 0.7908(3) 0.0738(12) Uani 1 1 d U . .
H32 H 0.6836 0.9686 0.7761 0.089 Uiso 1 1 d R . .
C33 C 0.6059(5) 0.8670(6) 0.7714(3) 0.0725(12) Uani 1 1 d U . .
H33 H 0.5877 0.8433 0.7417 0.087 Uiso 1 1 d R . .
C34 C 0.5851(5) 0.8397(5) 0.8043(3) 0.0639(10) Uani 1 1 d U . .
H34 H 0.5494 0.7942 0.8001 0.077 Uiso 1 1 d R . .
C35 C 0.7438(6) 0.7058(6) 0.8555(3) 0.0853(14) Uani 1 1 d U . .
H35 H 0.7102 0.6624 0.8564 0.102 Uiso 1 1 d R . .
C36 C 0.7935(5) 0.7678(6) 0.8919(3) 0.0776(13) Uani 1 1 d U . .
H36 H 0.7956 0.7728 0.9208 0.093 Uiso 1 1 d R . .
C37 C 0.8331(6) 0.8183(6) 0.8774(3) 0.0845(14) Uani 1 1 d U . .
H37 H 0.8699 0.8623 0.8947 0.101 Uiso 1 1 d R . .
C38 C 0.8139(5) 0.7962(6) 0.8318(3) 0.0769(10) Uani 1 1 d U . .
H38 H 0.8345 0.8213 0.8140 0.092 Uiso 1 1 d R . .
C39 C 0.7629(6) 0.7287(7) 0.8205(3) 0.0856(14) Uani 1 1 d U . .
H39 H 0.7394 0.7007 0.7914 0.103 Uiso 1 1 d R . .
C40 C 0.0851(5) 0.7310(5) 1.2235(2) 0.0494(10) Uani 1 1 d U . .
C41 C 0.0385(5) 0.6700(5) 1.1865(2) 0.0542(11) Uani 1 1 d U . .
H41 H 0.0382 0.6753 1.1581 0.065 Uiso 1 1 calc R . .
C42 C -0.0046(5) 0.6055(5) 1.1914(3) 0.0629(13) Uani 1 1 d U . .
H42 H -0.0324 0.5658 1.1671 0.075 Uiso 1 1 calc R . .
C43 C -0.0084(5) 0.5971(5) 1.2334(3) 0.0629(13) Uani 1 1 d U . .
H43 H -0.0395 0.5529 1.2363 0.075 Uiso 1 1 calc R . .
C44 C 0.0330(5) 0.6532(5) 1.2692(2) 0.0572(12) Uani 1 1 d U . .
H44 H 0.0302 0.6476 1.2966 0.069 Uiso 1 1 calc R . .
C45 C 0.0812(5) 0.7211(5) 1.2656(2) 0.0522(10) Uani 1 1 d U . .
C46 C 0.1242(5) 0.7780(5) 1.3021(2) 0.0507(10) Uani 1 1 d U . .
H46 H 0.1209 0.7718 1.3294 0.061 Uiso 1 1 calc R . .
C47 C 0.1723(5) 0.8445(5) 1.3001(2) 0.0485(10) Uani 1 1 d U . .
C48 C 0.2171(5) 0.9017(5) 1.3384(2) 0.0522(11) Uani 1 1 d U . .
H48 H 0.2147 0.8941 1.3658 0.063 Uiso 1 1 calc R . .
C49 C 0.2631(5) 0.9671(5) 1.3363(2) 0.0594(13) Uani 1 1 d U . .
H49 H 0.2903 1.0052 1.3615 0.071 Uiso 1 1 calc R . .
C50 C 0.2695(5) 0.9770(5) 1.2954(2) 0.0558(13) Uani 1 1 d U . .
H50 H 0.3023 1.0209 1.2941 0.067 Uiso 1 1 calc R . .
C51 C 0.2287(5) 0.9237(4) 1.2587(2) 0.0508(11) Uani 1 1 d U . .
H51 H 0.2338 0.9325 1.2322 0.061 Uiso 1 1 calc R . .
C52 C 0.1774(4) 0.8535(5) 1.2578(2) 0.0463(9) Uani 1 1 d U . .
C53 C 0.1348(4) 0.7960(5) 1.2203(2) 0.0474(9) Uani 1 1 d U . .
C54 C 0.1409(4) 0.8018(4) 1.1755(2) 0.0452(10) Uani 1 1 d U . .
H54A H 0.1858 0.8407 1.1812 0.054 Uiso 1 1 calc R . .
H54B H 0.1543 0.7451 1.1685 0.054 Uiso 1 1 calc R . .
C55 C 0.0518(4) 0.8022(4) 1.0891(2) 0.0411(10) Uani 1 1 d U . .
H55A H -0.0054 0.8132 1.0651 0.049 Uiso 1 1 calc R . .
H55B H 0.0602 0.7401 1.0908 0.049 Uiso 1 1 calc R . .
C56 C 0.1086(4) 0.8439(4) 1.0733(2) 0.0426(10) Uani 1 1 d U . .
H56A H 0.1651 0.8237 1.0933 0.051 Uiso 1 1 calc R . .
H56B H 0.1083 0.9062 1.0767 0.051 Uiso 1 1 calc R . .
C57 C 0.1021(4) 0.6975(4) 1.0154(2) 0.0393(9) Uani 1 1 d U . .
C58 C 0.1752(4) 0.6611(4) 1.0191(2) 0.0421(9) Uani 1 1 d U . .
H58 H 0.2173 0.6918 1.0181 0.051 Uiso 1 1 d R . .
C59 C 0.1738(4) 0.5701(4) 1.0252(2) 0.0459(11) Uani 1 1 d U . .
H59 H 0.2142 0.5310 1.0282 0.055 Uiso 1 1 d R . .
C60 C 0.1007(4) 0.5496(4) 1.0255(2) 0.0451(11) Uani 1 1 d U . .
H60 H 0.0850 0.4946 1.0294 0.054 Uiso 1 1 d R . .
C61 C 0.0547(4) 0.6262(4) 1.0187(2) 0.0418(9) Uani 1 1 d U . .
H61 H 0.0032 0.6306 1.0167 0.050 Uiso 1 1 d R . .
C62 C -0.0410(5) 0.6039(4) 0.9023(2) 0.0489(11) Uani 1 1 d U . .
H62 H -0.0925 0.6112 0.8999 0.059 Uiso 1 1 d R . .
C63 C 0.0082(4) 0.6700(5) 0.8998(2) 0.0485(11) Uani 1 1 d U . .
H63 H -0.0047 0.7286 0.8960 0.058 Uiso 1 1 d R . .
C64 C 0.0794(4) 0.6326(4) 0.9036(2) 0.0472(11) Uani 1 1 d U . .
H64 H 0.1218 0.6615 0.9021 0.057 Uiso 1 1 d R . .
C65 C 0.0759(4) 0.5427(4) 0.9105(2) 0.0470(11) Uani 1 1 d U . .
H65 H 0.1163 0.5023 0.9150 0.056 Uiso 1 1 d R . .
C66 C 0.0008(4) 0.5238(5) 0.9094(2) 0.0482(11) Uani 1 1 d U . .
H66 H -0.0176 0.4697 0.9126 0.058 Uiso 1 1 d R . .
C67 C 0.0462(4) 0.9242(4) 1.1354(2) 0.0440(10) Uani 1 1 d U . .
H67A H 0.0165 0.9455 1.1032 0.053 Uiso 1 1 calc R . .
H67B H 0.0980 0.9558 1.1521 0.053 Uiso 1 1 calc R . .
C68 C -0.0057(4) 0.9421(4) 1.1587(2) 0.0482(10) Uani 1 1 d U . .
H68A H -0.0164 1.0036 1.1579 0.058 Uiso 1 1 calc R . .
H68B H 0.0247 0.9240 1.1915 0.058 Uiso 1 1 calc R . .
C69 C -0.1450(5) 0.9015(5) 1.1710(3) 0.0591(8) Uani 1 1 d U . .
C70 C -0.1083(5) 0.8587(5) 1.2155(3) 0.0650(11) Uani 1 1 d U . .
H70 H -0.0670 0.8167 1.2263 0.078 Uiso 1 1 d R . .
C71 C -0.1475(5) 0.8918(5) 1.2397(3) 0.0709(12) Uani 1 1 d U . .
H71 H -0.1358 0.8752 1.2697 0.085 Uiso 1 1 d R . .
C72 C -0.2052(5) 0.9514(5) 1.2114(3) 0.0695(12) Uani 1 1 d U . .
H72 H -0.2395 0.9820 1.2193 0.083 Uiso 1 1 d R . .
C73 C -0.2045(5) 0.9599(5) 1.1684(3) 0.0649(11) Uani 1 1 d U . .
H73 H -0.2375 0.9967 1.1435 0.078 Uiso 1 1 d R . .
C74 C -0.3527(6) 0.8137(6) 1.1269(3) 0.0863(14) Uani 1 1 d U . .
H74 H -0.3904 0.8564 1.1086 0.104 Uiso 1 1 d R . .
C75 C -0.3388(6) 0.7900(6) 1.1709(3) 0.0816(13) Uani 1 1 d U . .
H75 H -0.3692 0.8086 1.1846 0.098 Uiso 1 1 d R . .
C76 C -0.2806(6) 0.7312(6) 1.1895(3) 0.0832(14) Uani 1 1 d U . .
H76 H -0.2587 0.7091 1.2199 0.100 Uiso 1 1 d R . .
C77 C -0.2526(6) 0.7098(6) 1.1562(3) 0.0871(14) Uani 1 1 d U . .
H77 H -0.2135 0.6702 1.1580 0.105 Uiso 1 1 d R . .
C78 C -0.3034(6) 0.7666(6) 1.1181(3) 0.0793(13) Uani 1 1 d U . .
H78 H -0.3018 0.7708 1.0903 0.095 Uiso 1 1 d R . .
Cl1 Cl 0.3283(3) 0.3331(3) 1.0039(2) 0.210(2) Uani 1 1 d U . .
Cl2 Cl 0.1613(3) 0.3361(3) 0.9792(2) 0.237(3) Uani 1 1 d U . .
C79 C 0.2399(8) 0.2806(7) 0.9882(5) 0.148(6) Uani 1 1 d U . .
H79A H 0.2249 0.2485 0.9595 0.177 Uiso 1 1 calc R . .
H79B H 0.2508 0.2385 1.0126 0.177 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 Cu1 2.6455(8) . ?
I1 Cu2 2.6556(10) . ?
I1 Cu3 2.7050(10) . ?
I2 Cu4 2.6527(10) . ?
I2 Cu1 2.6912(10) . ?
I2 Cu2 2.7770(9) . ?
I3 Cu2 2.6005(10) . ?
I3 Cu3 2.6977(10) . ?
I3 Cu4 2.7694(9) . ?
I4 Cu3 2.6311(8) . ?
I4 Cu4 2.6797(10) . ?
I4 Cu1 2.6968(10) . ?
Se1 C18 1.888(7) . ?
Se1 C17 1.975(6) . ?
Se1 Cu1 2.4358(10) . ?
Se2 C30 1.878(7) . ?
Se2 C29 1.964(7) . ?
Se2 Cu2 2.4153(11) 3_677 ?
Se3 C57 1.878(7) . ?
Se3 C56 1.973(6) . ?
Se3 Cu3 2.4333(10) . ?
Se4 C69 1.914(6) . ?
Se4 C68 1.969(7) . ?
Se4 Cu4 2.4275(11) 3_577 ?
Cu2 Se2 2.4153(11) 3_677 ?
Cu4 Se4 2.4275(11) 3_577 ?
Fe1 C24 2.033(7) . ?
Fe1 C19 2.036(6) . ?
Fe1 C20 2.042(6) . ?
Fe1 C25 2.045(7) . ?
Fe1 C27 2.047(6) . ?
Fe1 C26 2.049(7) . ?
Fe1 C18 2.049(6) . ?
Fe1 C23 2.051(6) . ?
Fe1 C22 2.051(7) . ?
Fe1 C21 2.054(7) . ?
Fe2 C39 2.008(9) . ?
Fe2 C38 2.022(8) . ?
Fe2 C37 2.018(9) . ?
Fe2 C30 2.027(7) . ?
Fe2 C36 2.028(9) . ?
Fe2 C34 2.029(8) . ?
Fe2 C32 2.039(9) . ?
Fe2 C33 2.044(9) . ?
Fe2 C31 2.048(8) . ?
Fe2 C35 2.058(10) . ?
Fe3 C61 2.029(6) . ?
Fe3 C65 2.029(6) . ?
Fe3 C63 2.033(7) . ?
Fe3 C58 2.043(7) . ?
Fe3 C57 2.048(6) . ?
Fe3 C60 2.049(6) . ?
Fe3 C62 2.049(7) . ?
Fe3 C64 2.050(6) . ?
Fe3 C59 2.051(7) . ?
Fe3 C66 2.053(7) . ?
Fe4 C76 1.995(9) . ?
Fe4 C75 2.013(9) . ?
Fe4 C69 2.015(7) . ?
Fe4 C72 2.017(8) . ?
Fe4 C78 2.028(9) . ?
Fe4 C74 2.035(10) . ?
Fe4 C70 2.034(9) . ?
Fe4 C73 2.035(8) . ?
Fe4 C71 2.037(9) . ?
Fe4 C77 2.055(9) . ?
N1 C16 1.462(7) . ?
N1 C15 1.479(8) . ?
N1 C28 1.480(8) . ?
N2 C54 1.456(8) . ?
N2 C67 1.462(8) . ?
N2 C55 1.470(7) . ?
C1 C14 1.382(10) . ?
C1 C6 1.434(8) . ?
C1 C2 1.449(10) . ?
C2 C3 1.327(10) . ?
C2 H2 0.9300 . ?
C3 C4 1.420(9) . ?
C3 H3 0.9300 . ?
C4 C5 1.328(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.450(10) . ?
C5 H5 0.9300 . ?
C6 C7 1.382(10) . ?
C7 C8 1.352(10) . ?
C7 H7 0.9300 . ?
C8 C9 1.451(10) . ?
C8 C13 1.451(9) . ?
C9 C10 1.328(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.421(10) . ?
C10 H10 0.9300 . ?
C11 C12 1.334(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.432(10) . ?
C12 H12 0.9300 . ?
C13 C14 1.401(10) . ?
C14 C15 1.527(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.540(8) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C18 C22 1.414(9) . ?
C18 C19 1.449(9) . ?
C19 C20 1.408(9) . ?
C19 H19 0.9299 . ?
C20 C21 1.407(9) . ?
C20 H20 0.9301 . ?
C21 C22 1.427(9) . ?
C21 H21 0.9302 . ?
C22 H22 0.9300 . ?
C23 C24 1.406(9) . ?
C23 C27 1.422(9) . ?
C23 H23 0.9299 . ?
C24 C25 1.415(9) . ?
C24 H24 0.9301 . ?
C25 C26 1.406(10) . ?
C25 H25 0.9301 . ?
C26 C27 1.402(9) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C28 C29 1.517(9) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 C34 1.419(10) . ?
C30 C31 1.430(10) . ?
C31 C32 1.440(10) . ?
C31 H31 0.9299 . ?
C32 C33 1.401(11) . ?
C32 H32 0.9299 . ?
C33 C34 1.381(10) . ?
C33 H33 0.9302 . ?
C34 H34 0.9300 . ?
C35 C39 1.406(11) . ?
C35 C36 1.445(12) . ?
C35 H35 0.9300 . ?
C36 C37 1.315(11) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(11) . ?
C37 H37 0.9300 . ?
C38 C39 1.333(12) . ?
C38 H38 0.9298 . ?
C39 H39 0.9301 . ?
C40 C53 1.404(9) . ?
C40 C45 1.427(8) . ?
C40 C41 1.434(10) . ?
C41 C42 1.341(10) . ?
C41 H41 0.9300 . ?
C42 C43 1.419(9) . ?
C42 H42 0.9300 . ?
C43 C44 1.346(10) . ?
C43 H43 0.9300 . ?
C44 C45 1.424(10) . ?
C44 H44 0.9300 . ?
C45 C46 1.373(9) . ?
C46 C47 1.388(9) . ?
C46 H46 0.9300 . ?
C47 C48 1.413(9) . ?
C47 C52 1.441(8) . ?
C48 C49 1.350(9) . ?
C48 H48 0.9300 . ?
C49 C50 1.409(9) . ?
C49 H49 0.9300 . ?
C50 C51 1.336(9) . ?
C50 H50 0.9300 . ?
C51 C52 1.437(9) . ?
C51 H51 0.9300 . ?
C52 C53 1.396(9) . ?
C53 C54 1.531(8) . ?
C54 H54A 0.9700 . ?
C54 H54B 0.9700 . ?
C55 C56 1.534(8) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9700 . ?
C56 H56B 0.9700 . ?
C57 C58 1.422(9) . ?
C57 C61 1.450(8) . ?
C58 C59 1.425(9) . ?
C58 H58 0.9301 . ?
C59 C60 1.402(9) . ?
C59 H59 0.9301 . ?
C60 C61 1.413(9) . ?
C60 H60 0.9299 . ?
C61 H61 0.9301 . ?
C62 C63 1.402(9) . ?
C62 C66 1.419(9) . ?
C62 H62 0.9298 . ?
C63 C64 1.394(9) . ?
C63 H63 0.9300 . ?
C64 C65 1.415(9) . ?
C64 H64 0.9300 . ?
C65 C66 1.413(9) . ?
C65 H65 0.9301 . ?
C66 H66 0.9300 . ?
C67 C68 1.530(8) . ?
C67 H67A 0.9700 . ?
C67 H67B 0.9700 . ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C69 C73 1.400(10) . ?
C69 C70 1.426(10) . ?
C70 C71 1.417(10) . ?
C70 H70 0.9300 . ?
C71 C72 1.364(11) . ?
C71 H71 0.9298 . ?
C72 C73 1.421(9) . ?
C72 H72 0.9298 . ?
C73 H73 0.9300 . ?
C74 C78 1.312(11) . ?
C74 C75 1.378(11) . ?
C74 H74 0.9299 . ?
C75 C76 1.307(12) . ?
C75 H75 0.9298 . ?
C76 C77 1.465(11) . ?
C76 H76 0.9300 . ?
C77 C78 1.429(12) . ?
C77 H77 0.9301 . ?
C78 H78 0.9302 . ?
Cl1 C79 1.668(12) . ?
Cl2 C79 1.593(11) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?

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
Cu1 I1 Cu2 64.02(3) . . ?
Cu1 I1 Cu3 62.29(3) . . ?
Cu2 I1 Cu3 62.68(3) . . ?
Cu4 I2 Cu1 65.39(3) . . ?
Cu4 I2 Cu2 60.86(3) . . ?
Cu1 I2 Cu2 61.82(3) . . ?
Cu2 I3 Cu3 63.48(3) . . ?
Cu2 I3 Cu4 61.57(3) . . ?
Cu3 I3 Cu4 63.88(3) . . ?
Cu3 I4 Cu4 66.00(3) . . ?
Cu3 I4 Cu1 62.58(3) . . ?
Cu4 I4 Cu1 64.95(3) . . ?
C18 Se1 C17 98.1(3) . . ?
C18 Se1 Cu1 107.76(19) . . ?
C17 Se1 Cu1 100.47(18) . . ?
C30 Se2 C29 99.7(3) . . ?
C30 Se2 Cu2 110.4(3) . 3_677 ?
C29 Se2 Cu2 95.2(2) . 3_677 ?
C57 Se3 C56 98.5(3) . . ?
C57 Se3 Cu3 106.95(19) . . ?
C56 Se3 Cu3 99.90(19) . . ?
C69 Se4 C68 96.0(3) . . ?
C69 Se4 Cu4 107.2(2) . 3_577 ?
C68 Se4 Cu4 101.9(2) . 3_577 ?
Se1 Cu1 I1 110.34(4) . . ?
Se1 Cu1 I2 102.11(3) . . ?
I1 Cu1 I2 111.83(3) . . ?
Se1 Cu1 I4 110.88(4) . . ?
I1 Cu1 I4 113.79(3) . . ?
I2 Cu1 I4 107.24(3) . . ?
Se2 Cu2 I3 114.01(4) 3_677 . ?
Se2 Cu2 I1 109.93(4) 3_677 . ?
I3 Cu2 I1 111.85(3) . . ?
Se2 Cu2 I2 95.42(3) 3_677 . ?
I3 Cu2 I2 115.59(3) . . ?
I1 Cu2 I2 108.88(3) . . ?
Se3 Cu3 I4 112.80(4) . . ?
Se3 Cu3 I3 100.81(3) . . ?
I4 Cu3 I3 111.04(3) . . ?
Se3 Cu3 I1 109.89(3) . . ?
I4 Cu3 I1 113.99(3) . . ?
I3 Cu3 I1 107.39(3) . . ?
Se4 Cu4 I2 112.31(4) 3_577 . ?
Se4 Cu4 I4 109.24(4) 3_577 . ?
I2 Cu4 I4 108.88(3) . . ?
Se4 Cu4 I3 104.64(4) 3_577 . ?
I2 Cu4 I3 114.12(3) . . ?
I4 Cu4 I3 107.43(3) . . ?
C24 Fe1 C19 125.9(3) . . ?
C24 Fe1 C20 162.5(3) . . ?
C19 Fe1 C20 40.4(3) . . ?
C24 Fe1 C25 40.6(3) . . ?
C19 Fe1 C25 109.1(3) . . ?
C20 Fe1 C25 125.6(3) . . ?
C24 Fe1 C27 68.2(3) . . ?
C19 Fe1 C27 155.6(3) . . ?
C20 Fe1 C27 120.6(3) . . ?
C25 Fe1 C27 67.2(3) . . ?
C24 Fe1 C26 68.4(3) . . ?
C19 Fe1 C26 121.4(3) . . ?
C20 Fe1 C26 107.7(3) . . ?
C25 Fe1 C26 40.2(3) . . ?
C27 Fe1 C26 40.0(2) . . ?
C24 Fe1 C18 107.9(3) . . ?
C19 Fe1 C18 41.6(2) . . ?
C20 Fe1 C18 68.8(3) . . ?
C25 Fe1 C18 122.7(3) . . ?
C27 Fe1 C18 161.1(3) . . ?
C26 Fe1 C18 157.5(3) . . ?
C24 Fe1 C23 40.3(3) . . ?
C19 Fe1 C23 162.5(3) . . ?
C20 Fe1 C23 155.7(3) . . ?
C25 Fe1 C23 67.4(3) . . ?
C27 Fe1 C23 40.6(2) . . ?
C26 Fe1 C23 67.9(3) . . ?
C18 Fe1 C23 124.6(3) . . ?
C24 Fe1 C22 121.3(3) . . ?
C19 Fe1 C22 68.4(3) . . ?
C20 Fe1 C22 68.1(3) . . ?
C25 Fe1 C22 157.3(3) . . ?
C27 Fe1 C22 124.6(3) . . ?
C26 Fe1 C22 160.8(3) . . ?
C18 Fe1 C22 40.3(2) . . ?
C23 Fe1 C22 107.8(3) . . ?
C24 Fe1 C21 156.1(3) . . ?
C19 Fe1 C21 68.1(3) . . ?
C20 Fe1 C21 40.2(3) . . ?
C25 Fe1 C21 161.2(3) . . ?
C27 Fe1 C21 107.2(3) . . ?
C26 Fe1 C21 124.1(3) . . ?
C18 Fe1 C21 68.5(3) . . ?
C23 Fe1 C21 121.0(3) . . ?
C22 Fe1 C21 40.7(2) . . ?
C39 Fe2 C38 38.6(3) . . ?
C39 Fe2 C37 64.9(4) . . ?
C38 Fe2 C37 40.4(3) . . ?
C39 Fe2 C30 154.9(4) . . ?
C38 Fe2 C30 164.3(4) . . ?
C37 Fe2 C30 126.8(3) . . ?
C39 Fe2 C36 65.9(3) . . ?
C38 Fe2 C36 66.8(3) . . ?
C37 Fe2 C36 37.9(3) . . ?
C30 Fe2 C36 108.4(3) . . ?
C39 Fe2 C34 121.8(4) . . ?
C38 Fe2 C34 153.7(3) . . ?
C37 Fe2 C34 164.0(3) . . ?
C30 Fe2 C34 41.0(3) . . ?
C36 Fe2 C34 128.3(3) . . ?
C39 Fe2 C32 127.2(3) . . ?
C38 Fe2 C32 108.7(3) . . ?
C37 Fe2 C32 122.3(4) . . ?
C30 Fe2 C32 68.9(3) . . ?
C36 Fe2 C32 154.5(4) . . ?
C34 Fe2 C32 67.1(3) . . ?
C39 Fe2 C33 109.8(3) . . ?
C38 Fe2 C33 120.2(3) . . ?
C37 Fe2 C33 155.7(4) . . ?
C30 Fe2 C33 68.7(3) . . ?
C36 Fe2 C33 164.4(4) . . ?
C34 Fe2 C33 39.6(3) . . ?
C32 Fe2 C33 40.1(3) . . ?
C39 Fe2 C31 163.6(4) . . ?
C38 Fe2 C31 126.9(4) . . ?
C37 Fe2 C31 109.3(4) . . ?
C30 Fe2 C31 41.1(3) . . ?
C36 Fe2 C31 119.8(3) . . ?
C34 Fe2 C31 68.2(3) . . ?
C32 Fe2 C31 41.2(3) . . ?
C33 Fe2 C31 68.7(3) . . ?
C39 Fe2 C35 40.4(3) . . ?
C38 Fe2 C35 68.5(4) . . ?
C37 Fe2 C35 67.3(4) . . ?
C30 Fe2 C35 118.5(3) . . ?
C36 Fe2 C35 41.4(3) . . ?
C34 Fe2 C35 107.4(4) . . ?
C32 Fe2 C35 162.8(3) . . ?
C33 Fe2 C35 125.4(4) . . ?
C31 Fe2 C35 153.9(3) . . ?
C61 Fe3 C65 157.1(3) . . ?
C61 Fe3 C63 125.0(3) . . ?
C65 Fe3 C63 67.9(3) . . ?
C61 Fe3 C58 68.9(3) . . ?
C65 Fe3 C58 123.1(3) . . ?
C63 Fe3 C58 122.2(3) . . ?
C61 Fe3 C57 41.7(2) . . ?
C65 Fe3 C57 159.6(3) . . ?
C63 Fe3 C57 108.0(3) . . ?
C58 Fe3 C57 40.7(2) . . ?
C61 Fe3 C60 40.5(2) . . ?
C65 Fe3 C60 121.6(3) . . ?
C63 Fe3 C60 161.5(3) . . ?
C58 Fe3 C60 68.0(3) . . ?
C57 Fe3 C60 68.7(3) . . ?
C61 Fe3 C62 108.9(3) . . ?
C65 Fe3 C62 67.5(3) . . ?
C63 Fe3 C62 40.2(3) . . ?
C58 Fe3 C62 158.3(3) . . ?
C57 Fe3 C62 123.3(3) . . ?
C60 Fe3 C62 125.3(3) . . ?
C61 Fe3 C64 161.0(3) . . ?
C65 Fe3 C64 40.6(2) . . ?
C63 Fe3 C64 39.9(3) . . ?
C58 Fe3 C64 107.5(3) . . ?
C57 Fe3 C64 123.5(3) . . ?
C60 Fe3 C64 157.1(3) . . ?
C62 Fe3 C64 67.1(3) . . ?
C61 Fe3 C59 68.3(3) . . ?
C65 Fe3 C59 107.0(3) . . ?
C63 Fe3 C59 157.4(3) . . ?
C58 Fe3 C59 40.7(2) . . ?
C57 Fe3 C59 68.6(3) . . ?
C60 Fe3 C59 40.0(2) . . ?
C62 Fe3 C59 160.2(3) . . ?
C64 Fe3 C59 121.9(3) . . ?
C61 Fe3 C66 121.9(3) . . ?
C65 Fe3 C66 40.5(2) . . ?
C63 Fe3 C66 68.3(3) . . ?
C58 Fe3 C66 159.3(3) . . ?
C57 Fe3 C66 158.6(3) . . ?
C60 Fe3 C66 107.7(3) . . ?
C62 Fe3 C66 40.5(3) . . ?
C64 Fe3 C66 68.1(3) . . ?
C59 Fe3 C66 123.0(3) . . ?
C76 Fe4 C75 38.1(3) . . ?
C76 Fe4 C69 153.5(4) . . ?
C75 Fe4 C69 166.4(4) . . ?
C76 Fe4 C72 128.6(3) . . ?
C75 Fe4 C72 109.8(4) . . ?
C69 Fe4 C72 68.2(3) . . ?
C76 Fe4 C78 67.2(4) . . ?
C75 Fe4 C78 64.9(4) . . ?
C69 Fe4 C78 109.6(3) . . ?
C72 Fe4 C78 149.5(4) . . ?
C76 Fe4 C74 66.4(4) . . ?
C75 Fe4 C74 39.8(3) . . ?
C69 Fe4 C74 128.3(3) . . ?
C72 Fe4 C74 118.3(4) . . ?
C78 Fe4 C74 37.7(3) . . ?
C76 Fe4 C70 120.0(4) . . ?
C75 Fe4 C70 151.7(3) . . ?
C69 Fe4 C70 41.2(3) . . ?
C72 Fe4 C70 67.7(3) . . ?
C78 Fe4 C70 131.9(3) . . ?
C74 Fe4 C70 167.2(3) . . ?
C76 Fe4 C73 165.6(3) . . ?
C75 Fe4 C73 129.2(4) . . ?
C69 Fe4 C73 40.5(3) . . ?
C72 Fe4 C73 41.1(3) . . ?
C78 Fe4 C73 116.9(3) . . ?
C74 Fe4 C73 107.8(4) . . ?
C70 Fe4 C73 68.7(3) . . ?
C76 Fe4 C71 110.1(3) . . ?
C75 Fe4 C71 119.1(3) . . ?
C69 Fe4 C71 68.5(3) . . ?
C72 Fe4 C71 39.3(3) . . ?
C78 Fe4 C71 170.6(4) . . ?
C74 Fe4 C71 150.6(4) . . ?
C70 Fe4 C71 40.7(3) . . ?
C73 Fe4 C71 68.1(3) . . ?
C76 Fe4 C77 42.4(3) . . ?
C75 Fe4 C77 67.6(4) . . ?
C69 Fe4 C77 117.2(3) . . ?
C72 Fe4 C77 168.2(3) . . ?
C78 Fe4 C77 41.0(3) . . ?
C74 Fe4 C77 67.7(4) . . ?
C70 Fe4 C77 108.8(4) . . ?
C73 Fe4 C77 149.5(3) . . ?
C71 Fe4 C77 130.9(4) . . ?
C16 N1 C15 113.9(5) . . ?
C16 N1 C28 115.4(5) . . ?
C15 N1 C28 111.5(5) . . ?
C54 N2 C67 115.5(5) . . ?
C54 N2 C55 114.3(5) . . ?
C67 N2 C55 113.7(5) . . ?
C14 C1 C6 118.8(7) . . ?
C14 C1 C2 124.5(6) . . ?
C6 C1 C2 116.7(7) . . ?
C3 C2 C1 122.3(7) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C2 C3 C4 121.2(8) . . ?
C2 C3 H3 119.4 . . ?
C4 C3 H3 119.4 . . ?
C5 C4 C3 119.6(8) . . ?
C5 C4 H4 120.2 . . ?
C3 C4 H4 120.2 . . ?
C4 C5 C6 122.4(7) . . ?
C4 C5 H5 118.8 . . ?
C6 C5 H5 118.8 . . ?
C7 C6 C1 120.6(7) . . ?
C7 C6 C5 121.5(6) . . ?
C1 C6 C5 117.9(7) . . ?
C8 C7 C6 121.4(6) . . ?
C8 C7 H7 119.3 . . ?
C6 C7 H7 119.3 . . ?
C7 C8 C9 122.3(6) . . ?
C7 C8 C13 119.2(7) . . ?
C9 C8 C13 118.5(7) . . ?
C10 C9 C8 122.1(7) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C9 C10 C11 119.3(8) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 121.4(8) . . ?
C12 C11 H11 119.3 . . ?
C10 C11 H11 119.3 . . ?
C11 C12 C13 122.9(7) . . ?
C11 C12 H12 118.5 . . ?
C13 C12 H12 118.5 . . ?
C14 C13 C12 124.6(6) . . ?
C14 C13 C8 119.7(7) . . ?
C12 C13 C8 115.7(7) . . ?
C1 C14 C13 120.4(6) . . ?
C1 C14 C15 121.8(6) . . ?
C13 C14 C15 117.7(6) . . ?
N1 C15 C14 112.1(5) . . ?
N1 C15 H15A 109.2 . . ?
C14 C15 H15A 109.2 . . ?
N1 C15 H15B 109.2 . . ?
C14 C15 H15B 109.2 . . ?
H15A C15 H15B 107.9 . . ?
N1 C16 C17 116.4(5) . . ?
N1 C16 H16A 108.2 . . ?
C17 C16 H16A 108.2 . . ?
N1 C16 H16B 108.2 . . ?
C17 C16 H16B 108.2 . . ?
H16A C16 H16B 107.3 . . ?
C16 C17 Se1 109.4(4) . . ?
C16 C17 H17A 109.8 . . ?
Se1 C17 H17A 109.8 . . ?
C16 C17 H17B 109.8 . . ?
Se1 C17 H17B 109.8 . . ?
H17A C17 H17B 108.2 . . ?
C22 C18 C19 106.7(6) . . ?
C22 C18 Se1 127.7(5) . . ?
C19 C18 Se1 125.6(5) . . ?
C22 C18 Fe1 69.9(4) . . ?
C19 C18 Fe1 68.7(3) . . ?
Se1 C18 Fe1 127.2(3) . . ?
C20 C19 C18 108.0(6) . . ?
C20 C19 Fe1 70.0(4) . . ?
C18 C19 Fe1 69.7(3) . . ?
C20 C19 H19 126.5 . . ?
C18 C19 H19 125.5 . . ?
Fe1 C19 H19 125.5 . . ?
C21 C20 C19 108.8(6) . . ?
C21 C20 Fe1 70.4(4) . . ?
C19 C20 Fe1 69.6(4) . . ?
C21 C20 H20 125.9 . . ?
C19 C20 H20 125.3 . . ?
Fe1 C20 H20 126.1 . . ?
C20 C21 C22 107.8(6) . . ?
C20 C21 Fe1 69.4(4) . . ?
C22 C21 Fe1 69.6(4) . . ?
C20 C21 H21 126.1 . . ?
C22 C21 H21 126.0 . . ?
Fe1 C21 H21 126.3 . . ?
C18 C22 C21 108.7(6) . . ?
C18 C22 Fe1 69.7(4) . . ?
C21 C22 Fe1 69.7(4) . . ?
C18 C22 H22 125.6 . . ?
C21 C22 H22 125.7 . . ?
Fe1 C22 H22 126.5 . . ?
C24 C23 C27 107.9(6) . . ?
C24 C23 Fe1 69.2(4) . . ?
C27 C23 Fe1 69.5(4) . . ?
C24 C23 H23 126.1 . . ?
C27 C23 H23 126.0 . . ?
Fe1 C23 H23 126.6 . . ?
C23 C24 C25 107.4(7) . . ?
C23 C24 Fe1 70.6(4) . . ?
C25 C24 Fe1 70.2(4) . . ?
C23 C24 H24 126.4 . . ?
C25 C24 H24 126.3 . . ?
Fe1 C24 H24 125.0 . . ?
C26 C25 C24 108.9(7) . . ?
C26 C25 Fe1 70.1(4) . . ?
C24 C25 Fe1 69.2(4) . . ?
C26 C25 H25 125.5 . . ?
C24 C25 H25 125.6 . . ?
Fe1 C25 H25 126.6 . . ?
C27 C26 C25 107.5(7) . . ?
C27 C26 Fe1 69.9(4) . . ?
C25 C26 Fe1 69.8(4) . . ?
C27 C26 H26 126.1 . . ?
C25 C26 H26 126.3 . . ?
Fe1 C26 H26 125.5 . . ?
C26 C27 C23 108.3(6) . . ?
C26 C27 Fe1 70.1(4) . . ?
C23 C27 Fe1 69.9(4) . . ?
C26 C27 H27 125.9 . . ?
C23 C27 H27 125.8 . . ?
Fe1 C27 H27 125.9 . . ?
N1 C28 C29 113.8(6) . . ?
N1 C28 H28A 108.8 . . ?
C29 C28 H28A 108.8 . . ?
N1 C28 H28B 108.8 . . ?
C29 C28 H28B 108.8 . . ?
H28A C28 H28B 107.7 . . ?
C28 C29 Se2 114.3(5) . . ?
C28 C29 H29A 108.7 . . ?
Se2 C29 H29A 108.7 . . ?
C28 C29 H29B 108.7 . . ?
Se2 C29 H29B 108.7 . . ?
H29A C29 H29B 107.6 . . ?
C34 C30 C31 106.8(6) . . ?
C34 C30 Se2 124.9(6) . . ?
C31 C30 Se2 128.3(6) . . ?
C34 C30 Fe2 69.6(4) . . ?
C31 C30 Fe2 70.3(4) . . ?
Se2 C30 Fe2 124.9(4) . . ?
C30 C31 C32 106.5(7) . . ?
C30 C31 Fe2 68.7(5) . . ?
C32 C31 Fe2 69.0(5) . . ?
C30 C31 H31 126.7 . . ?
C32 C31 H31 126.8 . . ?
Fe2 C31 H31 127.2 . . ?
C33 C32 C31 108.7(8) . . ?
C33 C32 Fe2 70.1(6) . . ?
C31 C32 Fe2 69.7(5) . . ?
C33 C32 H32 126.2 . . ?
C31 C32 H32 125.1 . . ?
Fe2 C32 H32 126.5 . . ?
C34 C33 C32 107.9(7) . . ?
C34 C33 Fe2 69.6(5) . . ?
C32 C33 Fe2 69.7(5) . . ?
C34 C33 H33 126.8 . . ?
C32 C33 H33 125.4 . . ?
Fe2 C33 H33 125.8 . . ?
C33 C34 C30 110.1(7) . . ?
C33 C34 Fe2 70.7(5) . . ?
C30 C34 Fe2 69.4(5) . . ?
C33 C34 H34 125.0 . . ?
C30 C34 H34 124.9 . . ?
Fe2 C34 H34 126.1 . . ?
C39 C35 C36 100.8(9) . . ?
C39 C35 Fe2 67.9(6) . . ?
C36 C35 Fe2 68.2(5) . . ?
C39 C35 H35 131.3 . . ?
C36 C35 H35 127.9 . . ?
Fe2 C35 H35 127.1 . . ?
C37 C36 C35 109.8(8) . . ?
C37 C36 Fe2 70.6(6) . . ?
C35 C36 Fe2 70.4(5) . . ?
C37 C36 H36 124.8 . . ?
C35 C36 H36 125.3 . . ?
Fe2 C36 H36 123.6 . . ?
C36 C37 C38 110.7(9) . . ?
C36 C37 Fe2 71.4(6) . . ?
C38 C37 Fe2 70.0(5) . . ?
C36 C37 H37 126.2 . . ?
C38 C37 H37 123.1 . . ?
Fe2 C37 H37 126.3 . . ?
C39 C38 C37 104.6(9) . . ?
C39 C38 Fe2 70.1(6) . . ?
C37 C38 Fe2 69.6(5) . . ?
C39 C38 H38 127.9 . . ?
C37 C38 H38 127.4 . . ?
Fe2 C38 H38 126.7 . . ?
C38 C39 C35 114.0(9) . . ?
C38 C39 Fe2 71.3(6) . . ?
C35 C39 Fe2 71.7(5) . . ?
C38 C39 H39 123.5 . . ?
C35 C39 H39 122.3 . . ?
Fe2 C39 H39 122.8 . . ?
C53 C40 C45 120.2(6) . . ?
C53 C40 C41 123.4(6) . . ?
C45 C40 C41 116.3(6) . . ?
C42 C41 C40 122.2(6) . . ?
C42 C41 H41 118.9 . . ?
C40 C41 H41 118.9 . . ?
C41 C42 C43 120.7(7) . . ?
C41 C42 H42 119.7 . . ?
C43 C42 H42 119.7 . . ?
C44 C43 C42 119.9(7) . . ?
C44 C43 H43 120.0 . . ?
C42 C43 H43 120.0 . . ?
C43 C44 C45 120.9(7) . . ?
C43 C44 H44 119.6 . . ?
C45 C44 H44 119.6 . . ?
C46 C45 C44 121.1(6) . . ?
C46 C45 C40 118.9(7) . . ?
C44 C45 C40 120.0(7) . . ?
C45 C46 C47 122.8(6) . . ?
C45 C46 H46 118.6 . . ?
C47 C46 H46 118.6 . . ?
C46 C47 C48 121.9(6) . . ?
C46 C47 C52 118.3(6) . . ?
C48 C47 C52 119.8(6) . . ?
C49 C48 C47 122.0(6) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C48 C49 C50 119.2(7) . . ?
C48 C49 H49 120.4 . . ?
C50 C49 H49 120.4 . . ?
C51 C50 C49 120.4(7) . . ?
C51 C50 H50 119.8 . . ?
C49 C50 H50 119.8 . . ?
C50 C51 C52 123.8(6) . . ?
C50 C51 H51 118.1 . . ?
C52 C51 H51 118.1 . . ?
C53 C52 C51 125.3(6) . . ?
C53 C52 C47 120.1(6) . . ?
C51 C52 C47 114.7(6) . . ?
C52 C53 C40 119.7(6) . . ?
C52 C53 C54 121.5(6) . . ?
C40 C53 C54 118.7(6) . . ?
N2 C54 C53 112.8(5) . . ?
N2 C54 H54A 109.0 . . ?
C53 C54 H54A 109.0 . . ?
N2 C54 H54B 109.0 . . ?
C53 C54 H54B 109.0 . . ?
H54A C54 H54B 107.8 . . ?
N2 C55 C56 115.1(5) . . ?
N2 C55 H55A 108.5 . . ?
C56 C55 H55A 108.5 . . ?
N2 C55 H55B 108.5 . . ?
C56 C55 H55B 108.5 . . ?
H55A C55 H55B 107.5 . . ?
C55 C56 Se3 110.5(4) . . ?
C55 C56 H56A 109.5 . . ?
Se3 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
Se3 C56 H56B 109.5 . . ?
H56A C56 H56B 108.1 . . ?
C58 C57 C61 106.6(6) . . ?
C58 C57 Se3 127.3(5) . . ?
C61 C57 Se3 126.1(5) . . ?
C58 C57 Fe3 69.5(4) . . ?
C61 C57 Fe3 68.5(3) . . ?
Se3 C57 Fe3 126.3(3) . . ?
C57 C58 C59 108.5(6) . . ?
C57 C58 Fe3 69.8(4) . . ?
C59 C58 Fe3 69.9(4) . . ?
C57 C58 H58 125.6 . . ?
C59 C58 H58 125.8 . . ?
Fe3 C58 H58 126.8 . . ?
C60 C59 C58 108.1(6) . . ?
C60 C59 Fe3 69.9(4) . . ?
C58 C59 Fe3 69.4(4) . . ?
C60 C59 H59 126.1 . . ?
C58 C59 H59 125.8 . . ?
Fe3 C59 H59 125.8 . . ?
C59 C60 C61 109.0(6) . . ?
C59 C60 Fe3 70.1(4) . . ?
C61 C60 Fe3 69.0(4) . . ?
C59 C60 H60 125.6 . . ?
C61 C60 H60 125.4 . . ?
Fe3 C60 H60 127.1 . . ?
C60 C61 C57 107.7(6) . . ?
C60 C61 Fe3 70.5(3) . . ?
C57 C61 Fe3 69.9(3) . . ?
C60 C61 H61 126.6 . . ?
C57 C61 H61 125.7 . . ?
Fe3 C61 H61 125.0 . . ?
C63 C62 C66 108.9(7) . . ?
C63 C62 Fe3 69.3(4) . . ?
C66 C62 Fe3 69.9(4) . . ?
C63 C62 H62 125.8 . . ?
C66 C62 H62 125.3 . . ?
Fe3 C62 H62 126.4 . . ?
C64 C63 C62 108.2(7) . . ?
C64 C63 Fe3 70.7(4) . . ?
C62 C63 Fe3 70.5(4) . . ?
C64 C63 H63 125.9 . . ?
C62 C63 H63 125.9 . . ?
Fe3 C63 H63 125.1 . . ?
C63 C64 C65 107.8(6) . . ?
C63 C64 Fe3 69.4(4) . . ?
C65 C64 Fe3 68.9(4) . . ?
C63 C64 H64 126.2 . . ?
C65 C64 H64 126.0 . . ?
Fe3 C64 H64 126.8 . . ?
C66 C65 C64 108.8(6) . . ?
C66 C65 Fe3 70.7(4) . . ?
C64 C65 Fe3 70.5(4) . . ?
C66 C65 H65 125.3 . . ?
C64 C65 H65 125.9 . . ?
Fe3 C65 H65 124.8 . . ?
C65 C66 C62 106.3(6) . . ?
C65 C66 Fe3 68.8(4) . . ?
C62 C66 Fe3 69.6(4) . . ?
C65 C66 H66 126.8 . . ?
C62 C66 H66 126.9 . . ?
Fe3 C66 H66 126.4 . . ?
N2 C67 C68 113.1(5) . . ?
N2 C67 H67A 109.0 . . ?
C68 C67 H67A 109.0 . . ?
N2 C67 H67B 109.0 . . ?
C68 C67 H67B 109.0 . . ?
H67A C67 H67B 107.8 . . ?
C67 C68 Se4 110.0(4) . . ?
C67 C68 H68A 109.7 . . ?
Se4 C68 H68A 109.7 . . ?
C67 C68 H68B 109.7 . . ?
Se4 C68 H68B 109.7 . . ?
H68A C68 H68B 108.2 . . ?
C73 C69 C70 108.6(6) . . ?
C73 C69 Se4 129.0(6) . . ?
C70 C69 Se4 122.4(6) . . ?
C73 C69 Fe4 70.5(4) . . ?
C70 C69 Fe4 70.1(4) . . ?
Se4 C69 Fe4 126.0(4) . . ?
C71 C70 C69 106.7(7) . . ?
C71 C70 Fe4 69.8(5) . . ?
C69 C70 Fe4 68.7(5) . . ?
C71 C70 H70 127.0 . . ?
C69 C70 H70 126.3 . . ?
Fe4 C70 H70 126.0 . . ?
C72 C71 C70 108.4(7) . . ?
C72 C71 Fe4 69.5(5) . . ?
C70 C71 Fe4 69.5(5) . . ?
C72 C71 H71 126.2 . . ?
C70 C71 H71 125.4 . . ?
Fe4 C71 H71 126.5 . . ?
C71 C72 C73 109.8(8) . . ?
C71 C72 Fe4 71.2(5) . . ?
C73 C72 Fe4 70.1(5) . . ?
C71 C72 H72 124.8 . . ?
C73 C72 H72 125.3 . . ?
Fe4 C72 H72 125.6 . . ?
C69 C73 C72 106.4(7) . . ?
C69 C73 Fe4 69.0(5) . . ?
C72 C73 Fe4 68.8(5) . . ?
C69 C73 H73 126.9 . . ?
C72 C73 H73 126.6 . . ?
Fe4 C73 H73 126.5 . . ?
C78 C74 C75 107.3(9) . . ?
C78 C74 Fe4 70.9(6) . . ?
C75 C74 Fe4 69.2(6) . . ?
C78 C74 H74 129.6 . . ?
C75 C74 H74 123.1 . . ?
Fe4 C74 H74 124.3 . . ?
C76 C75 C74 110.5(9) . . ?
C76 C75 Fe4 70.3(6) . . ?
C74 C75 Fe4 71.0(5) . . ?
C76 C75 H75 123.6 . . ?
C74 C75 H75 125.7 . . ?
Fe4 C75 H75 130.0 . . ?
C75 C76 C77 109.3(8) . . ?
C75 C76 Fe4 71.7(6) . . ?
C77 C76 Fe4 71.0(5) . . ?
C75 C76 H76 124.9 . . ?
C77 C76 H76 125.7 . . ?
Fe4 C76 H76 120.9 . . ?
C78 C77 C76 100.6(8) . . ?
C78 C77 Fe4 68.5(5) . . ?
C76 C77 Fe4 66.6(5) . . ?
C78 C77 H77 128.0 . . ?
C76 C77 H77 131.5 . . ?
Fe4 C77 H77 127.3 . . ?
C74 C78 C77 112.3(8) . . ?
C74 C78 Fe4 71.4(6) . . ?
C77 C78 Fe4 70.5(5) . . ?
C74 C78 H78 123.2 . . ?
C77 C78 H78 124.5 . . ?
Fe4 C78 H78 125.2 . . ?
Cl2 C79 Cl1 117.9(7) . . ?
Cl2 C79 H79A 107.8 . . ?
Cl1 C79 H79A 107.8 . . ?
Cl2 C79 H79B 107.8 . . ?
Cl1 C79 H79B 107.8 . . ?
H79A C79 H79B 107.2 . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         1.084
_refine_diff_density_min         -1.550
_refine_diff_density_rms         0.164
####################################################################### 
# 
# 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_lyf2-1
_database_code_depnum_ccdc_archive 'CCDC 1023396'
_audit_update_record             
;
2014-09-09 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H24 Fe Se2'
_chemical_formula_weight         574.24

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   'Cc   '

loop_
_symmetry_equiv_pos_as_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                   27.419(8)
_cell_length_b                   6.0810(16)
_cell_length_c                   13.987(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.285(3)
_cell_angle_gamma                90.00
_cell_volume                     2226.7(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.713
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1144
_exptl_absorpt_coefficient_mu    3.960
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5880
_exptl_absorpt_correction_T_max  0.6270
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7314
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0533
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.56
_diffrn_reflns_theta_max         25.00
_reflns_number_total             3577
_reflns_number_gt                3270
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0397P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.014(12)
_refine_ls_number_reflns         3577
_refine_ls_number_parameters     280
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0769
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.999
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.040532(18) 0.16741(9) 0.65959(3) 0.04711(17) Uani 1 1 d . . .
Se2 Se 0.058694(19) 0.65180(9) 0.43243(3) 0.04583(16) Uani 1 1 d . . .
Fe Fe -0.04781(3) 0.26543(12) 0.41518(6) 0.03478(17) Uani 1 1 d . . .
C11 C 0.05533(19) 0.4839(9) 0.6612(4) 0.0428(13) Uani 1 1 d . . .
H11A H 0.0279 0.5556 0.6106 0.064 Uiso 1 1 calc R . .
H11B H 0.0556 0.5432 0.7257 0.064 Uiso 1 1 calc R . .
C1 C -0.02524(19) 0.1770(9) 0.5643(4) 0.0386(12) Uani 1 1 d . . .
C17 C 0.2395(2) 0.3624(9) 0.6384(4) 0.0450(13) Uani 1 1 d . . .
H17A H 0.2132 0.2599 0.6262 0.054 Uiso 1 1 calc R . .
C6 C 0.00431(17) 0.4534(8) 0.3711(4) 0.0336(11) Uani 1 1 d . . .
C9 C -0.0750(2) 0.3538(9) 0.2673(4) 0.0420(13) Uani 1 1 d . . .
H9A H -0.1109 0.3580 0.2265 0.050 Uiso 1 1 calc R . .
C7 C 0.0069(2) 0.2320(9) 0.3427(4) 0.0395(12) Uani 1 1 d . . .
H7A H 0.0371 0.1374 0.3642 0.047 Uiso 1 1 calc R . .
C5 C -0.0489(2) -0.0034(9) 0.5031(4) 0.0457(13) Uani 1 1 d . . .
H5A H -0.0330 -0.1463 0.4991 0.055 Uiso 1 1 calc R . .
C2 C -0.06158(19) 0.3521(10) 0.5480(4) 0.0472(14) Uani 1 1 d . . .
H2A H -0.0562 0.4972 0.5798 0.057 Uiso 1 1 calc R . .
C12 C 0.10565(17) 0.5411(9) 0.6426(4) 0.0385(11) Uani 1 1 d . . .
H12A H 0.1097 0.7010 0.6485 0.046 Uiso 1 1 calc R . .
C27 C 0.1642(2) 0.8146(9) 0.8579(5) 0.0475(14) Uani 1 1 d . . .
H27A H 0.1357 0.7238 0.8463 0.057 Uiso 1 1 calc R . .
C26 C 0.1683(2) 0.9867(10) 0.9201(5) 0.0539(15) Uani 1 1 d . . .
H26A H 0.1437 1.0083 0.9528 0.065 Uiso 1 1 calc R . .
C15 C 0.19862(17) 0.5844(9) 0.7450(4) 0.0381(11) Uani 1 1 d . . .
C13 C 0.10549(19) 0.4784(10) 0.5382(4) 0.0466(13) Uani 1 1 d . . .
H13A H 0.0963 0.3244 0.5273 0.070 Uiso 1 1 calc R . .
H13B H 0.1398 0.4952 0.5331 0.070 Uiso 1 1 calc R . .
C10 C -0.04652(19) 0.5302(9) 0.3246(4) 0.0409(12) Uani 1 1 d . . .
H10A H -0.0595 0.6780 0.3310 0.049 Uiso 1 1 calc R . .
C18 C 0.2776(2) 0.3319(10) 0.5955(5) 0.0552(15) Uani 1 1 d . . .
H18A H 0.2769 0.2104 0.5547 0.066 Uiso 1 1 calc R . .
C3 C -0.1072(2) 0.2761(13) 0.4761(5) 0.0621(18) Uani 1 1 d . . .
H3A H -0.1388 0.3607 0.4500 0.075 Uiso 1 1 calc R . .
C4 C -0.0991(2) 0.0594(12) 0.4493(5) 0.0637(18) Uani 1 1 d . . .
H4A H -0.1242 -0.0328 0.4016 0.076 Uiso 1 1 calc R . .
C14 C 0.15187(18) 0.4355(9) 0.7229(4) 0.0402(12) Uani 1 1 d . . .
H14A H 0.1429 0.4106 0.7840 0.060 Uiso 1 1 calc R . .
H14B H 0.1598 0.2943 0.6989 0.060 Uiso 1 1 calc R . .
C28 C 0.20181(19) 0.7654(9) 0.8089(4) 0.0394(11) Uani 1 1 d . . .
C16 C 0.23849(17) 0.5438(9) 0.7004(4) 0.0373(11) Uani 1 1 d . . .
C21 C 0.28021(19) 0.7005(9) 0.7186(4) 0.0414(12) Uani 1 1 d . . .
C8 C -0.0410(2) 0.1691(9) 0.2799(4) 0.0425(12) Uani 1 1 d . . .
H8A H -0.0498 0.0238 0.2494 0.051 Uiso 1 1 calc R . .
C23 C 0.24404(18) 0.9157(9) 0.8264(4) 0.0412(12) Uani 1 1 d . . .
C22 C 0.28154(19) 0.8778(10) 0.7795(4) 0.0477(13) Uani 1 1 d . . .
H22A H 0.3085 0.9767 0.7901 0.057 Uiso 1 1 calc R . .
C19 C 0.3182(2) 0.4848(11) 0.6130(5) 0.0555(15) Uani 1 1 d . . .
H19A H 0.3441 0.4639 0.5836 0.067 Uiso 1 1 calc R . .
C20 C 0.3193(2) 0.6599(11) 0.6719(5) 0.0549(15) Uani 1 1 d . . .
H20A H 0.3464 0.7583 0.6828 0.066 Uiso 1 1 calc R . .
C25 C 0.2100(2) 1.1365(10) 0.9365(5) 0.0557(15) Uani 1 1 d . . .
H25A H 0.2123 1.2569 0.9787 0.067 Uiso 1 1 calc R . .
C24 C 0.2462(2) 1.1012(10) 0.8896(5) 0.0536(15) Uani 1 1 d . . .
H24A H 0.2730 1.2005 0.8991 0.064 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
Se1 C1 1.898(5) . ?
Se1 C11 1.966(6) . ?
Se2 C6 1.912(5) . ?
Se2 C13 1.954(5) . ?
Fe C8 2.041(5) . ?
Fe C4 2.044(6) . ?
Fe C3 2.051(6) . ?
Fe C5 2.051(5) . ?
Fe C9 2.051(6) . ?
Fe C7 2.054(5) . ?
Fe C10 2.056(5) . ?
Fe C6 2.062(4) . ?
Fe C1 2.063(5) . ?
Fe C2 2.070(5) . ?
C11 C12 1.519(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C1 C5 1.423(7) . ?
C1 C2 1.429(8) . ?
C17 C18 1.363(8) . ?
C17 C16 1.409(7) . ?
C17 H17A 0.9300 . ?
C6 C7 1.411(7) . ?
C6 C10 1.430(7) . ?
C9 C10 1.425(8) . ?
C9 C8 1.436(8) . ?
C9 H9A 0.9800 . ?
C7 C8 1.398(8) . ?
C7 H7A 0.9800 . ?
C5 C4 1.413(8) . ?
C5 H5A 0.9800 . ?
C2 C3 1.428(9) . ?
C2 H2A 0.9800 . ?
C12 C13 1.508(8) . ?
C12 C14 1.560(7) . ?
C12 H12A 0.9800 . ?
C27 C26 1.344(8) . ?
C27 C28 1.429(8) . ?
C27 H27A 0.9300 . ?
C26 C25 1.425(8) . ?
C26 H26A 0.9300 . ?
C15 C28 1.404(7) . ?
C15 C16 1.432(7) . ?
C15 C14 1.524(7) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C10 H10A 0.9800 . ?
C18 C19 1.415(9) . ?
C18 H18A 0.9300 . ?
C3 C4 1.405(10) . ?
C3 H3A 0.9800 . ?
C4 H4A 0.9800 . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C28 C23 1.438(7) . ?
C16 C21 1.452(7) . ?
C21 C22 1.368(8) . ?
C21 C20 1.432(8) . ?
C8 H8A 0.9800 . ?
C23 C22 1.393(8) . ?
C23 C24 1.424(8) . ?
C22 H22A 0.9300 . ?
C19 C20 1.341(8) . ?
C19 H19A 0.9300 . ?
C20 H20A 0.9300 . ?
C25 C24 1.360(9) . ?
C25 H25A 0.9300 . ?
C24 H24A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se1 C11 97.3(2) . . ?
C6 Se2 C13 104.4(2) . . ?
C8 Fe C4 107.4(3) . . ?
C8 Fe C3 134.2(3) . . ?
C4 Fe C3 40.1(3) . . ?
C8 Fe C5 110.4(2) . . ?
C4 Fe C5 40.4(2) . . ?
C3 Fe C5 67.8(3) . . ?
C8 Fe C9 41.1(2) . . ?
C4 Fe C9 109.1(2) . . ?
C3 Fe C9 108.4(2) . . ?
C5 Fe C9 138.4(2) . . ?
C8 Fe C7 39.9(2) . . ?
C4 Fe C7 135.1(3) . . ?
C3 Fe C7 173.8(3) . . ?
C5 Fe C7 111.1(2) . . ?
C9 Fe C7 68.2(2) . . ?
C8 Fe C10 68.3(2) . . ?
C4 Fe C10 139.7(2) . . ?
C3 Fe C10 113.1(3) . . ?
C5 Fe C10 178.7(2) . . ?
C9 Fe C10 40.6(2) . . ?
C7 Fe C10 68.0(2) . . ?
C8 Fe C6 67.6(2) . . ?
C4 Fe C6 174.9(3) . . ?
C3 Fe C6 144.4(3) . . ?
C5 Fe C6 139.1(2) . . ?
C9 Fe C6 68.3(2) . . ?
C7 Fe C6 40.1(2) . . ?
C10 Fe C6 40.65(19) . . ?
C8 Fe C1 141.2(2) . . ?
C4 Fe C1 68.0(2) . . ?
C3 Fe C1 67.9(2) . . ?
C5 Fe C1 40.5(2) . . ?
C9 Fe C1 176.3(2) . . ?
C7 Fe C1 115.4(2) . . ?
C10 Fe C1 140.6(2) . . ?
C6 Fe C1 114.87(19) . . ?
C8 Fe C2 174.7(2) . . ?
C4 Fe C2 68.0(3) . . ?
C3 Fe C2 40.5(2) . . ?
C5 Fe C2 68.1(2) . . ?
C9 Fe C2 136.8(2) . . ?
C7 Fe C2 145.3(2) . . ?
C10 Fe C2 113.2(2) . . ?
C6 Fe C2 117.0(2) . . ?
C1 Fe C2 40.5(2) . . ?
C12 C11 Se1 114.6(4) . . ?
C12 C11 H11A 108.6 . . ?
Se1 C11 H11A 108.6 . . ?
C12 C11 H11B 108.6 . . ?
Se1 C11 H11B 108.6 . . ?
H11A C11 H11B 107.6 . . ?
C5 C1 C2 107.9(5) . . ?
C5 C1 Se1 124.5(4) . . ?
C2 C1 Se1 127.4(4) . . ?
C5 C1 Fe 69.3(3) . . ?
C2 C1 Fe 70.1(3) . . ?
Se1 C1 Fe 130.9(2) . . ?
C18 C17 C16 122.3(5) . . ?
C18 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
C7 C6 C10 107.9(4) . . ?
C7 C6 Se2 129.1(4) . . ?
C10 C6 Se2 121.5(4) . . ?
C7 C6 Fe 69.6(3) . . ?
C10 C6 Fe 69.4(3) . . ?
Se2 C6 Fe 137.1(3) . . ?
C10 C9 C8 107.0(5) . . ?
C10 C9 Fe 69.9(3) . . ?
C8 C9 Fe 69.1(3) . . ?
C10 C9 H9A 126.5 . . ?
C8 C9 H9A 126.5 . . ?
Fe C9 H9A 126.5 . . ?
C8 C7 C6 108.8(5) . . ?
C8 C7 Fe 69.6(3) . . ?
C6 C7 Fe 70.3(3) . . ?
C8 C7 H7A 125.6 . . ?
C6 C7 H7A 125.6 . . ?
Fe C7 H7A 125.6 . . ?
C4 C5 C1 108.0(5) . . ?
C4 C5 Fe 69.5(3) . . ?
C1 C5 Fe 70.2(3) . . ?
C4 C5 H5A 126.0 . . ?
C1 C5 H5A 126.0 . . ?
Fe C5 H5A 126.0 . . ?
C3 C2 C1 107.1(6) . . ?
C3 C2 Fe 69.0(3) . . ?
C1 C2 Fe 69.5(3) . . ?
C3 C2 H2A 126.4 . . ?
C1 C2 H2A 126.4 . . ?
Fe C2 H2A 126.4 . . ?
C13 C12 C11 111.5(4) . . ?
C13 C12 C14 111.2(4) . . ?
C11 C12 C14 111.6(4) . . ?
C13 C12 H12A 107.4 . . ?
C11 C12 H12A 107.4 . . ?
C14 C12 H12A 107.4 . . ?
C26 C27 C28 122.7(5) . . ?
C26 C27 H27A 118.7 . . ?
C28 C27 H27A 118.7 . . ?
C27 C26 C25 120.7(6) . . ?
C27 C26 H26A 119.6 . . ?
C25 C26 H26A 119.6 . . ?
C28 C15 C16 120.1(4) . . ?
C28 C15 C14 119.0(4) . . ?
C16 C15 C14 120.9(5) . . ?
C12 C13 Se2 114.1(4) . . ?
C12 C13 H13A 108.7 . . ?
Se2 C13 H13A 108.7 . . ?
C12 C13 H13B 108.7 . . ?
Se2 C13 H13B 108.7 . . ?
H13A C13 H13B 107.6 . . ?
C9 C10 C6 107.9(5) . . ?
C9 C10 Fe 69.5(3) . . ?
C6 C10 Fe 69.9(3) . . ?
C9 C10 H10A 126.1 . . ?
C6 C10 H10A 126.1 . . ?
Fe C10 H10A 126.1 . . ?
C17 C18 C19 120.1(6) . . ?
C17 C18 H18A 120.0 . . ?
C19 C18 H18A 120.0 . . ?
C4 C3 C2 108.5(5) . . ?
C4 C3 Fe 69.7(3) . . ?
C2 C3 Fe 70.5(3) . . ?
C4 C3 H3A 125.7 . . ?
C2 C3 H3A 125.7 . . ?
Fe C3 H3A 125.7 . . ?
C3 C4 C5 108.5(5) . . ?
C3 C4 Fe 70.2(3) . . ?
C5 C4 Fe 70.1(3) . . ?
C3 C4 H4A 125.8 . . ?
C5 C4 H4A 125.8 . . ?
Fe C4 H4A 125.8 . . ?
C15 C14 C12 110.8(4) . . ?
C15 C14 H14A 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C15 C28 C27 123.5(5) . . ?
C15 C28 C23 120.1(5) . . ?
C27 C28 C23 116.4(5) . . ?
C17 C16 C15 124.0(5) . . ?
C17 C16 C21 117.6(5) . . ?
C15 C16 C21 118.3(5) . . ?
C22 C21 C20 122.3(5) . . ?
C22 C21 C16 120.0(5) . . ?
C20 C21 C16 117.7(5) . . ?
C7 C8 C9 108.5(5) . . ?
C7 C8 Fe 70.5(3) . . ?
C9 C8 Fe 69.8(3) . . ?
C7 C8 H8A 125.8 . . ?
C9 C8 H8A 125.8 . . ?
Fe C8 H8A 125.8 . . ?
C22 C23 C24 121.5(5) . . ?
C22 C23 C28 119.0(5) . . ?
C24 C23 C28 119.5(5) . . ?
C21 C22 C23 122.5(5) . . ?
C21 C22 H22A 118.8 . . ?
C23 C22 H22A 118.8 . . ?
C20 C19 C18 120.1(5) . . ?
C20 C19 H19A 120.0 . . ?
C18 C19 H19A 120.0 . . ?
C19 C20 C21 122.2(5) . . ?
C19 C20 H20A 118.9 . . ?
C21 C20 H20A 118.9 . . ?
C24 C25 C26 119.1(6) . . ?
C24 C25 H25A 120.4 . . ?
C26 C25 H25A 120.4 . . ?
C25 C24 C23 121.5(6) . . ?
C25 C24 H24A 119.2 . . ?
C23 C24 H24A 119.2 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.076
####################################################################### 
# 
# 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_sjc2
_database_code_depnum_ccdc_archive 'CCDC 1023397'
_audit_update_record             
;
2014-09-09 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H68 Cu2 Fe2 I2 O4 Se4'
_chemical_formula_weight         1949.80

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'
Cu Cu 0.3201 1.2651 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   8.5325(12)
_cell_length_b                   14.3569(19)
_cell_length_c                   15.512(2)
_cell_angle_alpha                85.587(2)
_cell_angle_beta                 79.112(2)
_cell_angle_gamma                89.858(2)
_cell_volume                     1860.3(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             956
_exptl_absorpt_coefficient_mu    3.783
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.6007
_exptl_absorpt_correction_T_max  0.6391
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13294
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_sigmaI/netI    0.0654
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6481
_reflns_number_gt                4743
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0401P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6481
_refine_ls_number_parameters     442
_refine_ls_number_restraints     271
_refine_ls_R_factor_all          0.0593
_refine_ls_R_factor_gt           0.0399
_refine_ls_wR_factor_ref         0.0958
_refine_ls_wR_factor_gt          0.0895
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.991
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.002

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.32057(4) -0.07269(2) 0.60523(2) 0.05858(12) Uani 1 1 d . . .
Se1 Se 0.19663(6) 0.04684(3) 0.38490(3) 0.05100(15) Uani 1 1 d U . .
Se2 Se 0.35602(6) 0.21410(3) 0.55165(3) 0.05099(15) Uani 1 1 d . . .
Cu1 Cu 0.38517(7) 0.06470(4) 0.48412(4) 0.05295(17) Uani 1 1 d U . .
Fe1 Fe 0.11596(8) 0.27507(4) 0.40129(4) 0.04738(18) Uani 1 1 d . . .
O1 O 0.3192(4) -0.1064(3) 0.1679(2) 0.0707(10) Uani 1 1 d . . .
O2 O 0.3878(4) 0.3002(2) 0.7357(2) 0.0608(9) Uani 1 1 d . . .
C1 C 0.1948(5) 0.1681(3) 0.3274(3) 0.0446(11) Uani 1 1 d U . .
C2 C 0.0635(6) 0.2114(3) 0.2969(3) 0.0516(12) Uani 1 1 d U . .
H2A H -0.0382 0.1810 0.2947 0.062 Uiso 1 1 d R . .
C3 C 0.1036(6) 0.3064(4) 0.2721(3) 0.0589(13) Uani 1 1 d U . .
H3A H 0.0348 0.3534 0.2495 0.071 Uiso 1 1 d R . .
C4 C 0.2608(6) 0.3217(4) 0.2856(3) 0.0624(14) Uani 1 1 d U . .
H4A H 0.3196 0.3813 0.2743 0.075 Uiso 1 1 d R . .
C5 C 0.3164(6) 0.2373(3) 0.3200(3) 0.0500(12) Uani 1 1 d U . .
H5A H 0.4213 0.2277 0.3361 0.060 Uiso 1 1 d R . .
C6 C 0.1646(6) 0.2666(3) 0.5245(3) 0.0506(12) Uani 1 1 d U . .
C7 C 0.0202(6) 0.2172(4) 0.5238(3) 0.0569(13) Uani 1 1 d U . .
H7A H -0.0004 0.1505 0.5405 0.068 Uiso 1 1 d R . .
C8 C -0.0881(6) 0.2817(4) 0.4943(3) 0.0642(14) Uani 1 1 d U . .
H8A H -0.1963 0.2669 0.4863 0.077 Uiso 1 1 d R . .
C9 C -0.0129(7) 0.3703(4) 0.4770(4) 0.0700(15) Uani 1 1 d U . .
H9A H -0.0597 0.4276 0.4549 0.084 Uiso 1 1 d R . .
C10 C 0.1440(7) 0.3618(3) 0.4953(3) 0.0622(14) Uani 1 1 d U . .
H10A H 0.2235 0.4122 0.4889 0.075 Uiso 1 1 d R . .
C11 C 0.3252(6) -0.0208(4) 0.2895(4) 0.0663(15) Uani 1 1 d U . .
H11A H 0.4081 0.0203 0.2555 0.080 Uiso 1 1 calc R . .
H11B H 0.3759 -0.0740 0.3149 0.080 Uiso 1 1 calc R . .
C12 C 0.2196(7) -0.0536(4) 0.2308(4) 0.0715(16) Uani 1 1 d U . .
H12A H 0.1330 -0.0924 0.2646 0.086 Uiso 1 1 calc R . .
H12B H 0.1746 -0.0008 0.2014 0.086 Uiso 1 1 calc R . .
C13 C 0.2358(6) -0.1633(4) 0.1232(4) 0.0637(14) Uani 1 1 d U . .
C14 C 0.2030(7) -0.1301(4) 0.0421(4) 0.0762(17) Uani 1 1 d U . .
C15 C 0.2543(9) -0.0409(5) 0.0012(5) 0.108(2) Uani 1 1 d U . .
H15A H 0.3087 -0.0010 0.0301 0.129 Uiso 1 1 calc R . .
C16 C 0.2243(12) -0.0128(7) -0.0810(6) 0.145(3) Uani 1 1 d U . .
H16A H 0.2605 0.0451 -0.1083 0.174 Uiso 1 1 calc R . .
C17 C 0.1383(12) -0.0727(8) -0.1233(5) 0.140(3) Uani 1 1 d U . .
H17A H 0.1146 -0.0522 -0.1777 0.168 Uiso 1 1 calc R . .
C18 C 0.0896(10) -0.1580(7) -0.0881(5) 0.118(3) Uani 1 1 d U . .
H18A H 0.0354 -0.1960 -0.1189 0.142 Uiso 1 1 calc R . .
C19 C 0.1197(8) -0.1913(5) -0.0041(4) 0.0853(18) Uani 1 1 d U . .
C20 C 0.0727(8) -0.2796(5) 0.0356(5) 0.088(2) Uani 1 1 d U . .
H20A H 0.0147 -0.3180 0.0072 0.106 Uiso 1 1 calc R . .
C21 C 0.1081(7) -0.3123(4) 0.1149(4) 0.0738(16) Uani 1 1 d U . .
C22 C 0.0616(8) -0.4047(5) 0.1547(5) 0.096(2) Uani 1 1 d U . .
H22A H 0.0076 -0.4451 0.1260 0.115 Uiso 1 1 calc R . .
C23 C 0.0965(10) -0.4319(5) 0.2332(6) 0.114(3) Uani 1 1 d U . .
H23A H 0.0635 -0.4910 0.2589 0.137 Uiso 1 1 calc R . .
C24 C 0.1821(9) -0.3742(5) 0.2788(5) 0.101(2) Uani 1 1 d U . .
H24A H 0.2070 -0.3962 0.3325 0.121 Uiso 1 1 calc R . .
C25 C 0.2266(7) -0.2885(5) 0.2445(4) 0.0784(17) Uani 1 1 d U . .
H25A H 0.2817 -0.2506 0.2750 0.094 Uiso 1 1 calc R . .
C26 C 0.1913(6) -0.2533(4) 0.1618(4) 0.0625(14) Uani 1 1 d U . .
C27 C 0.2714(6) 0.1761(3) 0.6766(3) 0.0581(13) Uani 1 1 d U . .
H27A H 0.1738 0.1403 0.6808 0.070 Uiso 1 1 calc R . .
H27B H 0.3480 0.1356 0.6992 0.070 Uiso 1 1 calc R . .
C28 C 0.2376(6) 0.2558(4) 0.7331(3) 0.0593(13) Uani 1 1 d U . .
H28A H 0.1680 0.3000 0.7089 0.071 Uiso 1 1 calc R . .
H28B H 0.1850 0.2335 0.7920 0.071 Uiso 1 1 calc R . .
C29 C 0.3695(6) 0.3718(4) 0.7915(4) 0.0607(14) Uani 1 1 d U . .
C30 C 0.3578(6) 0.4608(4) 0.7565(5) 0.0783(17) Uani 1 1 d U . .
C31 C 0.3700(7) 0.4829(5) 0.6638(6) 0.109(3) Uani 1 1 d U . .
H31A H 0.3864 0.4349 0.6262 0.131 Uiso 1 1 calc R . .
C32 C 0.3582(9) 0.5718(7) 0.6294(8) 0.154(4) Uani 1 1 d U . .
H32A H 0.3693 0.5865 0.5691 0.185 Uiso 1 1 calc R . .
C33 C 0.3279(9) 0.6418(7) 0.6912(9) 0.142(4) Uani 1 1 d U . .
H33A H 0.3182 0.7029 0.6685 0.170 Uiso 1 1 calc R . .
C34 C 0.3116(10) 0.6269(8) 0.7816(9) 0.154(4) Uani 1 1 d U . .
H34A H 0.2902 0.6761 0.8176 0.185 Uiso 1 1 calc R . .
C35 C 0.3286(8) 0.5333(5) 0.8183(8) 0.109(3) Uani 1 1 d U . .
C36 C 0.3246(8) 0.5085(7) 0.9073(7) 0.121(3) Uani 1 1 d U . .
H36A H 0.3094 0.5552 0.9463 0.145 Uiso 1 1 calc R . .
C37 C 0.3415(8) 0.4203(6) 0.9393(5) 0.104(2) Uani 1 1 d U . .
C38 C 0.3363(11) 0.3961(8) 1.0336(6) 0.134(4) Uani 1 1 d U . .
H38A H 0.3164 0.4411 1.0743 0.160 Uiso 1 1 calc R . .
C39 C 0.3606(11) 0.3095(9) 1.0578(6) 0.147(4) Uani 1 1 d U . .
H39A H 0.3598 0.2951 1.1173 0.176 Uiso 1 1 calc R . .
C40 C 0.3881(9) 0.2352(7) 1.0029(5) 0.123(3) Uani 1 1 d U . .
H40A H 0.4040 0.1746 1.0251 0.148 Uiso 1 1 calc R . .
C41 C 0.3904(7) 0.2568(5) 0.9152(4) 0.0827(18) Uani 1 1 d U . .
H41A H 0.4085 0.2095 0.8768 0.099 Uiso 1 1 calc R . .
C42 C 0.3661(6) 0.3482(5) 0.8815(4) 0.0703(16) Uani 1 1 d 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 Cu1 2.6015(7) . ?
I1 Cu1 2.6269(8) 2_656 ?
Se1 C1 1.896(4) . ?
Se1 C11 1.984(5) . ?
Se1 Cu1 2.4537(8) . ?
Se2 C6 1.902(5) . ?
Se2 C27 1.971(5) . ?
Se2 Cu1 2.4506(8) . ?
Cu1 I1 2.6269(8) 2_656 ?
Cu1 Cu1 2.7821(12) 2_656 ?
Fe1 C1 2.025(4) . ?
Fe1 C5 2.024(5) . ?
Fe1 C6 2.026(4) . ?
Fe1 C7 2.035(5) . ?
Fe1 C10 2.036(5) . ?
Fe1 C2 2.040(4) . ?
Fe1 C3 2.043(5) . ?
Fe1 C4 2.044(5) . ?
Fe1 C8 2.048(5) . ?
Fe1 C9 2.052(5) . ?
O1 C13 1.389(5) . ?
O1 C12 1.430(6) . ?
O2 C29 1.384(6) . ?
O2 C28 1.442(5) . ?
C1 C2 1.420(6) . ?
C1 C5 1.421(6) . ?
C2 C3 1.413(6) . ?
C2 H2A 0.9800 . ?
C3 C4 1.417(7) . ?
C3 H3A 0.9800 . ?
C4 C5 1.404(7) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9799 . ?
C6 C7 1.425(6) . ?
C6 C10 1.429(6) . ?
C7 C8 1.418(7) . ?
C7 H7A 0.9799 . ?
C8 C9 1.411(7) . ?
C8 H8A 0.9800 . ?
C9 C10 1.422(7) . ?
C9 H9A 0.9801 . ?
C10 H10A 0.9800 . ?
C11 C12 1.497(7) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C14 1.389(8) . ?
C13 C26 1.404(7) . ?
C14 C15 1.417(9) . ?
C14 C19 1.443(8) . ?
C15 C16 1.379(10) . ?
C15 H15A 0.9300 . ?
C16 C17 1.406(12) . ?
C16 H16A 0.9300 . ?
C17 C18 1.336(11) . ?
C17 H17A 0.9300 . ?
C18 C19 1.422(9) . ?
C18 H18A 0.9300 . ?
C19 C20 1.392(9) . ?
C20 C21 1.369(9) . ?
C20 H20A 0.9300 . ?
C21 C26 1.429(7) . ?
C21 C22 1.443(9) . ?
C22 C23 1.337(10) . ?
C22 H22A 0.9300 . ?
C23 C24 1.417(10) . ?
C23 H23A 0.9300 . ?
C24 C25 1.329(9) . ?
C24 H24A 0.9300 . ?
C25 C26 1.427(8) . ?
C25 H25A 0.9300 . ?
C27 C28 1.489(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 C30 1.360(8) . ?
C29 C42 1.406(8) . ?
C30 C31 1.433(9) . ?
C30 C35 1.458(10) . ?
C31 C32 1.357(10) . ?
C31 H31A 0.9300 . ?
C32 C33 1.431(14) . ?
C32 H32A 0.9300 . ?
C33 C34 1.382(14) . ?
C33 H33A 0.9300 . ?
C34 C35 1.437(12) . ?
C34 H34A 0.9300 . ?
C35 C36 1.392(12) . ?
C36 C37 1.343(11) . ?
C36 H36A 0.9300 . ?
C37 C42 1.412(8) . ?
C37 C38 1.468(12) . ?
C38 C39 1.300(13) . ?
C38 H38A 0.9300 . ?
C39 C40 1.406(13) . ?
C39 H39A 0.9300 . ?
C40 C41 1.369(9) . ?
C40 H40A 0.9300 . ?
C41 C42 1.404(8) . ?
C41 H41A 0.9300 . ?

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
Cu1 I1 Cu1 64.29(2) . 2_656 ?
C1 Se1 C11 100.7(2) . . ?
C1 Se1 Cu1 102.82(13) . . ?
C11 Se1 Cu1 102.32(14) . . ?
C6 Se2 C27 97.0(2) . . ?
C6 Se2 Cu1 105.69(14) . . ?
C27 Se2 Cu1 102.92(14) . . ?
Se2 Cu1 Se1 112.40(3) . . ?
Se2 Cu1 I1 109.93(3) . . ?
Se1 Cu1 I1 105.49(3) . . ?
Se2 Cu1 I1 103.24(3) . 2_656 ?
Se1 Cu1 I1 110.27(3) . 2_656 ?
I1 Cu1 I1 115.71(2) . 2_656 ?
Se2 Cu1 Cu1 122.35(3) . 2_656 ?
Se1 Cu1 Cu1 125.23(4) . 2_656 ?
I1 Cu1 Cu1 58.30(2) . 2_656 ?
I1 Cu1 Cu1 57.41(2) 2_656 2_656 ?
C1 Fe1 C5 41.09(17) . . ?
C1 Fe1 C6 115.86(18) . . ?
C5 Fe1 C6 106.78(19) . . ?
C1 Fe1 C7 106.68(19) . . ?
C5 Fe1 C7 128.0(2) . . ?
C6 Fe1 C7 41.09(18) . . ?
C1 Fe1 C10 150.0(2) . . ?
C5 Fe1 C10 116.9(2) . . ?
C6 Fe1 C10 41.18(18) . . ?
C7 Fe1 C10 69.0(2) . . ?
C1 Fe1 C2 40.90(18) . . ?
C5 Fe1 C2 68.59(19) . . ?
C6 Fe1 C2 149.98(19) . . ?
C7 Fe1 C2 117.1(2) . . ?
C10 Fe1 C2 167.9(2) . . ?
C1 Fe1 C3 68.7(2) . . ?
C5 Fe1 C3 68.4(2) . . ?
C6 Fe1 C3 167.5(2) . . ?
C7 Fe1 C3 150.9(2) . . ?
C10 Fe1 C3 129.5(2) . . ?
C2 Fe1 C3 40.50(18) . . ?
C1 Fe1 C4 68.5(2) . . ?
C5 Fe1 C4 40.39(19) . . ?
C6 Fe1 C4 128.5(2) . . ?
C7 Fe1 C4 166.6(2) . . ?
C10 Fe1 C4 108.5(2) . . ?
C2 Fe1 C4 68.1(2) . . ?
C3 Fe1 C4 40.57(19) . . ?
C1 Fe1 C8 128.5(2) . . ?
C5 Fe1 C8 166.8(2) . . ?
C6 Fe1 C8 68.7(2) . . ?
C7 Fe1 C8 40.64(19) . . ?
C10 Fe1 C8 68.4(2) . . ?
C2 Fe1 C8 108.7(2) . . ?
C3 Fe1 C8 118.6(2) . . ?
C4 Fe1 C8 151.9(2) . . ?
C1 Fe1 C9 167.2(2) . . ?
C5 Fe1 C9 151.1(2) . . ?
C6 Fe1 C9 68.7(2) . . ?
C7 Fe1 C9 68.3(2) . . ?
C10 Fe1 C9 40.7(2) . . ?
C2 Fe1 C9 129.7(2) . . ?
C3 Fe1 C9 109.5(2) . . ?
C4 Fe1 C9 119.0(2) . . ?
C8 Fe1 C9 40.3(2) . . ?
C13 O1 C12 114.1(4) . . ?
C29 O2 C28 112.0(4) . . ?
C2 C1 C5 107.4(4) . . ?
C2 C1 Se1 126.5(3) . . ?
C5 C1 Se1 125.4(3) . . ?
C2 C1 Fe1 70.1(3) . . ?
C5 C1 Fe1 69.4(3) . . ?
Se1 C1 Fe1 118.2(2) . . ?
C3 C2 C1 108.2(4) . . ?
C3 C2 Fe1 69.9(3) . . ?
C1 C2 Fe1 69.0(3) . . ?
C3 C2 H2A 125.9 . . ?
C1 C2 H2A 125.9 . . ?
Fe1 C2 H2A 125.9 . . ?
C2 C3 C4 107.8(4) . . ?
C2 C3 Fe1 69.6(3) . . ?
C4 C3 Fe1 69.8(3) . . ?
C2 C3 H3A 126.1 . . ?
C4 C3 H3A 126.1 . . ?
Fe1 C3 H3A 126.1 . . ?
C5 C4 C3 108.3(4) . . ?
C5 C4 Fe1 69.0(3) . . ?
C3 C4 Fe1 69.7(3) . . ?
C5 C4 H4A 125.9 . . ?
C3 C4 H4A 125.9 . . ?
Fe1 C4 H4A 125.9 . . ?
C4 C5 C1 108.3(4) . . ?
C4 C5 Fe1 70.6(3) . . ?
C1 C5 Fe1 69.5(3) . . ?
C4 C5 H5A 125.8 . . ?
C1 C5 H5A 125.8 . . ?
Fe1 C5 H5A 125.8 . . ?
C7 C6 C10 107.8(4) . . ?
C7 C6 Se2 126.4(4) . . ?
C10 C6 Se2 125.7(4) . . ?
C7 C6 Fe1 69.8(3) . . ?
C10 C6 Fe1 69.8(3) . . ?
Se2 C6 Fe1 122.7(2) . . ?
C8 C7 C6 107.8(5) . . ?
C8 C7 Fe1 70.2(3) . . ?
C6 C7 Fe1 69.1(3) . . ?
C8 C7 H7A 126.1 . . ?
C6 C7 H7A 126.1 . . ?
Fe1 C7 H7A 126.1 . . ?
C9 C8 C7 108.5(5) . . ?
C9 C8 Fe1 70.0(3) . . ?
C7 C8 Fe1 69.2(3) . . ?
C9 C8 H8A 125.7 . . ?
C7 C8 H8A 125.8 . . ?
Fe1 C8 H8A 125.8 . . ?
C8 C9 C10 108.2(5) . . ?
C8 C9 Fe1 69.7(3) . . ?
C10 C9 Fe1 69.0(3) . . ?
C8 C9 H9A 125.9 . . ?
C10 C9 H9A 125.9 . . ?
Fe1 C9 H9A 125.9 . . ?
C6 C10 C9 107.7(5) . . ?
C6 C10 Fe1 69.1(3) . . ?
C9 C10 Fe1 70.3(3) . . ?
C6 C10 H10A 126.1 . . ?
C9 C10 H10A 126.2 . . ?
Fe1 C10 H10A 126.2 . . ?
C12 C11 Se1 109.7(4) . . ?
C12 C11 H11A 109.7 . . ?
Se1 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
Se1 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
O1 C12 C11 106.0(4) . . ?
O1 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
O1 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
O1 C13 C14 119.2(5) . . ?
O1 C13 C26 118.0(5) . . ?
C14 C13 C26 122.8(5) . . ?
C13 C14 C15 122.9(6) . . ?
C13 C14 C19 118.2(6) . . ?
C15 C14 C19 118.8(6) . . ?
C16 C15 C14 120.6(7) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 119.3(9) . . ?
C15 C16 H16A 120.3 . . ?
C17 C16 H16A 120.3 . . ?
C18 C17 C16 122.3(9) . . ?
C18 C17 H17A 118.8 . . ?
C16 C17 H17A 118.8 . . ?
C17 C18 C19 120.7(8) . . ?
C17 C18 H18A 119.6 . . ?
C19 C18 H18A 119.6 . . ?
C20 C19 C18 123.3(7) . . ?
C20 C19 C14 118.5(6) . . ?
C18 C19 C14 118.2(7) . . ?
C21 C20 C19 122.8(6) . . ?
C21 C20 H20A 118.6 . . ?
C19 C20 H20A 118.6 . . ?
C20 C21 C26 119.8(6) . . ?
C20 C21 C22 122.4(6) . . ?
C26 C21 C22 117.9(6) . . ?
C23 C22 C21 119.5(7) . . ?
C23 C22 H22A 120.2 . . ?
C21 C22 H22A 120.2 . . ?
C22 C23 C24 122.6(8) . . ?
C22 C23 H23A 118.7 . . ?
C24 C23 H23A 118.7 . . ?
C25 C24 C23 119.7(8) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C24 C25 C26 121.2(6) . . ?
C24 C25 H25A 119.4 . . ?
C26 C25 H25A 119.4 . . ?
C13 C26 C25 123.2(5) . . ?
C13 C26 C21 117.8(5) . . ?
C25 C26 C21 119.0(6) . . ?
C28 C27 Se2 113.9(4) . . ?
C28 C27 H27A 108.8 . . ?
Se2 C27 H27A 108.8 . . ?
C28 C27 H27B 108.8 . . ?
Se2 C27 H27B 108.8 . . ?
H27A C27 H27B 107.7 . . ?
O2 C28 C27 107.7(4) . . ?
O2 C28 H28A 110.2 . . ?
C27 C28 H28A 110.2 . . ?
O2 C28 H28B 110.2 . . ?
C27 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C30 C29 O2 118.6(5) . . ?
C30 C29 C42 123.7(5) . . ?
O2 C29 C42 117.7(5) . . ?
C29 C30 C31 122.1(6) . . ?
C29 C30 C35 116.7(7) . . ?
C31 C30 C35 121.1(7) . . ?
C32 C31 C30 121.8(10) . . ?
C32 C31 H31A 119.1 . . ?
C30 C31 H31A 119.1 . . ?
C31 C32 C33 116.2(11) . . ?
C31 C32 H32A 121.9 . . ?
C33 C32 H32A 121.9 . . ?
C34 C33 C32 126.1(11) . . ?
C34 C33 H33A 117.0 . . ?
C32 C33 H33A 117.0 . . ?
C33 C34 C35 118.1(12) . . ?
C33 C34 H34A 121.0 . . ?
C35 C34 H34A 121.0 . . ?
C36 C35 C34 124.5(10) . . ?
C36 C35 C30 118.7(8) . . ?
C34 C35 C30 116.7(10) . . ?
C37 C36 C35 123.0(7) . . ?
C37 C36 H36A 118.5 . . ?
C35 C36 H36A 118.5 . . ?
C36 C37 C42 119.7(8) . . ?
C36 C37 C38 121.8(8) . . ?
C42 C37 C38 118.5(9) . . ?
C39 C38 C37 117.3(9) . . ?
C39 C38 H38A 121.4 . . ?
C37 C38 H38A 121.4 . . ?
C38 C39 C40 126.5(10) . . ?
C38 C39 H39A 116.7 . . ?
C40 C39 H39A 116.7 . . ?
C41 C40 C39 116.6(9) . . ?
C41 C40 H40A 121.7 . . ?
C39 C40 H40A 121.7 . . ?
C40 C41 C42 121.8(7) . . ?
C40 C41 H41A 119.1 . . ?
C42 C41 H41A 119.1 . . ?
C29 C42 C37 118.1(7) . . ?
C29 C42 C41 122.7(5) . . ?
C37 C42 C41 119.2(7) . . ?

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
C6 Se2 Cu1 Se1 10.63(15) . . . . ?
C27 Se2 Cu1 Se1 111.83(16) . . . . ?
C6 Se2 Cu1 I1 -106.55(15) . . . . ?
C27 Se2 Cu1 I1 -5.35(16) . . . . ?
C6 Se2 Cu1 I1 129.44(15) . . . 2_656 ?
C27 Se2 Cu1 I1 -129.36(16) . . . 2_656 ?
C6 Se2 Cu1 Cu1 -170.96(15) . . . 2_656 ?
C27 Se2 Cu1 Cu1 -69.75(16) . . . 2_656 ?
C1 Se1 Cu1 Se2 39.60(14) . . . . ?
C11 Se1 Cu1 Se2 143.71(18) . . . . ?
C1 Se1 Cu1 I1 159.40(14) . . . . ?
C11 Se1 Cu1 I1 -96.49(18) . . . . ?
C1 Se1 Cu1 I1 -75.00(14) . . . 2_656 ?
C11 Se1 Cu1 I1 29.11(18) . . . 2_656 ?
C1 Se1 Cu1 Cu1 -138.76(14) . . . 2_656 ?
C11 Se1 Cu1 Cu1 -34.65(18) . . . 2_656 ?
Cu1 I1 Cu1 Se2 -116.42(4) 2_656 . . . ?
Cu1 I1 Cu1 Se1 122.17(4) 2_656 . . . ?
Cu1 I1 Cu1 I1 0.0 2_656 . . 2_656 ?
C11 Se1 C1 C2 106.7(4) . . . . ?
Cu1 Se1 C1 C2 -147.9(4) . . . . ?
C11 Se1 C1 C5 -84.3(4) . . . . ?
Cu1 Se1 C1 C5 21.1(4) . . . . ?
C11 Se1 C1 Fe1 -168.1(2) . . . . ?
Cu1 Se1 C1 Fe1 -62.7(2) . . . . ?
C5 Fe1 C1 C2 -118.4(4) . . . . ?
C6 Fe1 C1 C2 155.5(3) . . . . ?
C7 Fe1 C1 C2 112.3(3) . . . . ?
C10 Fe1 C1 C2 -171.0(4) . . . . ?
C3 Fe1 C1 C2 -37.2(3) . . . . ?
C4 Fe1 C1 C2 -80.9(3) . . . . ?
C8 Fe1 C1 C2 73.0(3) . . . . ?
C9 Fe1 C1 C2 47.2(10) . . . . ?
C6 Fe1 C1 C5 -86.1(3) . . . . ?
C7 Fe1 C1 C5 -129.3(3) . . . . ?
C10 Fe1 C1 C5 -52.6(5) . . . . ?
C2 Fe1 C1 C5 118.4(4) . . . . ?
C3 Fe1 C1 C5 81.2(3) . . . . ?
C4 Fe1 C1 C5 37.4(3) . . . . ?
C8 Fe1 C1 C5 -168.6(3) . . . . ?
C9 Fe1 C1 C5 165.6(9) . . . . ?
C5 Fe1 C1 Se1 120.1(4) . . . . ?
C6 Fe1 C1 Se1 33.9(3) . . . . ?
C7 Fe1 C1 Se1 -9.3(3) . . . . ?
C10 Fe1 C1 Se1 67.5(5) . . . . ?
C2 Fe1 C1 Se1 -121.6(4) . . . . ?
C3 Fe1 C1 Se1 -158.8(3) . . . . ?
C4 Fe1 C1 Se1 157.5(3) . . . . ?
C8 Fe1 C1 Se1 -48.5(3) . . . . ?
C9 Fe1 C1 Se1 -74.3(10) . . . . ?
C5 C1 C2 C3 -0.6(5) . . . . ?
Se1 C1 C2 C3 170.0(3) . . . . ?
Fe1 C1 C2 C3 59.0(3) . . . . ?
C5 C1 C2 Fe1 -59.7(3) . . . . ?
Se1 C1 C2 Fe1 111.0(3) . . . . ?
C1 Fe1 C2 C3 -119.8(4) . . . . ?
C5 Fe1 C2 C3 -81.4(3) . . . . ?
C6 Fe1 C2 C3 -168.0(4) . . . . ?
C7 Fe1 C2 C3 155.8(3) . . . . ?
C10 Fe1 C2 C3 38.2(11) . . . . ?
C4 Fe1 C2 C3 -37.8(3) . . . . ?
C8 Fe1 C2 C3 112.4(3) . . . . ?
C9 Fe1 C2 C3 72.4(4) . . . . ?
C5 Fe1 C2 C1 38.4(3) . . . . ?
C6 Fe1 C2 C1 -48.2(5) . . . . ?
C7 Fe1 C2 C1 -84.4(3) . . . . ?
C10 Fe1 C2 C1 158.0(9) . . . . ?
C3 Fe1 C2 C1 119.8(4) . . . . ?
C4 Fe1 C2 C1 82.0(3) . . . . ?
C8 Fe1 C2 C1 -127.8(3) . . . . ?
C9 Fe1 C2 C1 -167.8(3) . . . . ?
C1 C2 C3 C4 1.0(6) . . . . ?
Fe1 C2 C3 C4 59.5(4) . . . . ?
C1 C2 C3 Fe1 -58.5(3) . . . . ?
C1 Fe1 C3 C2 37.6(3) . . . . ?
C5 Fe1 C3 C2 81.9(3) . . . . ?
C6 Fe1 C3 C2 151.4(9) . . . . ?
C7 Fe1 C3 C2 -48.6(6) . . . . ?
C10 Fe1 C3 C2 -170.3(3) . . . . ?
C4 Fe1 C3 C2 119.0(4) . . . . ?
C8 Fe1 C3 C2 -85.7(3) . . . . ?
C9 Fe1 C3 C2 -128.9(3) . . . . ?
C1 Fe1 C3 C4 -81.4(3) . . . . ?
C5 Fe1 C3 C4 -37.1(3) . . . . ?
C6 Fe1 C3 C4 32.4(11) . . . . ?
C7 Fe1 C3 C4 -167.6(4) . . . . ?
C10 Fe1 C3 C4 70.6(4) . . . . ?
C2 Fe1 C3 C4 -119.0(4) . . . . ?
C8 Fe1 C3 C4 155.3(3) . . . . ?
C9 Fe1 C3 C4 112.1(3) . . . . ?
C2 C3 C4 C5 -1.1(6) . . . . ?
Fe1 C3 C4 C5 58.4(4) . . . . ?
C2 C3 C4 Fe1 -59.5(3) . . . . ?
C1 Fe1 C4 C5 -38.1(3) . . . . ?
C6 Fe1 C4 C5 68.5(4) . . . . ?
C7 Fe1 C4 C5 33.2(10) . . . . ?
C10 Fe1 C4 C5 110.1(3) . . . . ?
C2 Fe1 C4 C5 -82.2(3) . . . . ?
C3 Fe1 C4 C5 -120.0(4) . . . . ?
C8 Fe1 C4 C5 -171.3(4) . . . . ?
C9 Fe1 C4 C5 153.4(3) . . . . ?
C1 Fe1 C4 C3 81.9(3) . . . . ?
C5 Fe1 C4 C3 120.0(4) . . . . ?
C6 Fe1 C4 C3 -171.5(3) . . . . ?
C7 Fe1 C4 C3 153.2(8) . . . . ?
C10 Fe1 C4 C3 -129.9(3) . . . . ?
C2 Fe1 C4 C3 37.7(3) . . . . ?
C8 Fe1 C4 C3 -51.3(6) . . . . ?
C9 Fe1 C4 C3 -86.6(4) . . . . ?
C3 C4 C5 C1 0.7(6) . . . . ?
Fe1 C4 C5 C1 59.5(3) . . . . ?
C3 C4 C5 Fe1 -58.8(4) . . . . ?
C2 C1 C5 C4 0.0(5) . . . . ?
Se1 C1 C5 C4 -170.8(4) . . . . ?
Fe1 C1 C5 C4 -60.1(4) . . . . ?
C2 C1 C5 Fe1 60.1(3) . . . . ?
Se1 C1 C5 Fe1 -110.7(3) . . . . ?
C1 Fe1 C5 C4 119.2(4) . . . . ?
C6 Fe1 C5 C4 -130.5(3) . . . . ?
C7 Fe1 C5 C4 -170.7(3) . . . . ?
C10 Fe1 C5 C4 -87.2(3) . . . . ?
C2 Fe1 C5 C4 81.0(3) . . . . ?
C3 Fe1 C5 C4 37.3(3) . . . . ?
C8 Fe1 C5 C4 161.8(8) . . . . ?
C9 Fe1 C5 C4 -54.3(5) . . . . ?
C6 Fe1 C5 C1 110.3(3) . . . . ?
C7 Fe1 C5 C1 70.1(3) . . . . ?
C10 Fe1 C5 C1 153.6(3) . . . . ?
C2 Fe1 C5 C1 -38.2(3) . . . . ?
C3 Fe1 C5 C1 -81.9(3) . . . . ?
C4 Fe1 C5 C1 -119.2(4) . . . . ?
C8 Fe1 C5 C1 42.6(9) . . . . ?
C9 Fe1 C5 C1 -173.5(4) . . . . ?
C27 Se2 C6 C7 -66.3(4) . . . . ?
Cu1 Se2 C6 C7 39.3(4) . . . . ?
C27 Se2 C6 C10 118.4(4) . . . . ?
Cu1 Se2 C6 C10 -136.0(4) . . . . ?
C27 Se2 C6 Fe1 -154.1(3) . . . . ?
Cu1 Se2 C6 Fe1 -48.6(3) . . . . ?
C1 Fe1 C6 C7 -86.0(3) . . . . ?
C5 Fe1 C6 C7 -129.2(3) . . . . ?
C10 Fe1 C6 C7 118.8(4) . . . . ?
C2 Fe1 C6 C7 -53.1(5) . . . . ?
C3 Fe1 C6 C7 165.3(9) . . . . ?
C4 Fe1 C6 C7 -168.2(3) . . . . ?
C8 Fe1 C6 C7 37.7(3) . . . . ?
C9 Fe1 C6 C7 81.0(3) . . . . ?
C1 Fe1 C6 C10 155.2(3) . . . . ?
C5 Fe1 C6 C10 112.0(3) . . . . ?
C7 Fe1 C6 C10 -118.8(4) . . . . ?
C2 Fe1 C6 C10 -171.9(4) . . . . ?
C3 Fe1 C6 C10 46.5(11) . . . . ?
C4 Fe1 C6 C10 72.9(4) . . . . ?
C8 Fe1 C6 C10 -81.2(3) . . . . ?
C9 Fe1 C6 C10 -37.8(3) . . . . ?
C1 Fe1 C6 Se2 35.0(4) . . . . ?
C5 Fe1 C6 Se2 -8.2(3) . . . . ?
C7 Fe1 C6 Se2 121.0(4) . . . . ?
C10 Fe1 C6 Se2 -120.2(4) . . . . ?
C2 Fe1 C6 Se2 67.9(5) . . . . ?
C3 Fe1 C6 Se2 -73.7(10) . . . . ?
C4 Fe1 C6 Se2 -47.3(4) . . . . ?
C8 Fe1 C6 Se2 158.6(4) . . . . ?
C9 Fe1 C6 Se2 -158.0(4) . . . . ?
C10 C6 C7 C8 -0.1(5) . . . . ?
Se2 C6 C7 C8 -176.1(3) . . . . ?
Fe1 C6 C7 C8 -59.7(3) . . . . ?
C10 C6 C7 Fe1 59.7(3) . . . . ?
Se2 C6 C7 Fe1 -116.3(4) . . . . ?
C1 Fe1 C7 C8 -130.5(3) . . . . ?
C5 Fe1 C7 C8 -170.7(3) . . . . ?
C6 Fe1 C7 C8 119.1(4) . . . . ?
C10 Fe1 C7 C8 80.9(3) . . . . ?
C2 Fe1 C7 C8 -87.6(3) . . . . ?
C3 Fe1 C7 C8 -54.5(6) . . . . ?
C4 Fe1 C7 C8 162.6(8) . . . . ?
C9 Fe1 C7 C8 37.1(3) . . . . ?
C1 Fe1 C7 C6 110.4(3) . . . . ?
C5 Fe1 C7 C6 70.3(3) . . . . ?
C10 Fe1 C7 C6 -38.2(3) . . . . ?
C2 Fe1 C7 C6 153.3(3) . . . . ?
C3 Fe1 C7 C6 -173.5(4) . . . . ?
C4 Fe1 C7 C6 43.5(10) . . . . ?
C8 Fe1 C7 C6 -119.1(4) . . . . ?
C9 Fe1 C7 C6 -82.0(3) . . . . ?
C6 C7 C8 C9 -0.1(6) . . . . ?
Fe1 C7 C8 C9 -59.2(4) . . . . ?
C6 C7 C8 Fe1 59.1(3) . . . . ?
C1 Fe1 C8 C9 -171.4(3) . . . . ?
C5 Fe1 C8 C9 153.9(8) . . . . ?
C6 Fe1 C8 C9 81.8(3) . . . . ?
C7 Fe1 C8 C9 119.9(5) . . . . ?
C10 Fe1 C8 C9 37.4(3) . . . . ?
C2 Fe1 C8 C9 -130.0(3) . . . . ?
C3 Fe1 C8 C9 -86.9(4) . . . . ?
C4 Fe1 C8 C9 -51.6(6) . . . . ?
C1 Fe1 C8 C7 68.6(4) . . . . ?
C5 Fe1 C8 C7 34.0(10) . . . . ?
C6 Fe1 C8 C7 -38.1(3) . . . . ?
C10 Fe1 C8 C7 -82.5(3) . . . . ?
C2 Fe1 C8 C7 110.0(3) . . . . ?
C3 Fe1 C8 C7 153.2(3) . . . . ?
C4 Fe1 C8 C7 -171.5(4) . . . . ?
C9 Fe1 C8 C7 -119.9(5) . . . . ?
C7 C8 C9 C10 0.2(6) . . . . ?
Fe1 C8 C9 C10 -58.4(4) . . . . ?
C7 C8 C9 Fe1 58.7(4) . . . . ?
C1 Fe1 C9 C8 31.8(11) . . . . ?
C5 Fe1 C9 C8 -168.0(4) . . . . ?
C6 Fe1 C9 C8 -81.7(3) . . . . ?
C7 Fe1 C9 C8 -37.4(3) . . . . ?
C10 Fe1 C9 C8 -119.9(5) . . . . ?
C2 Fe1 C9 C8 70.5(4) . . . . ?
C3 Fe1 C9 C8 111.5(3) . . . . ?
C4 Fe1 C9 C8 155.1(3) . . . . ?
C1 Fe1 C9 C10 151.7(8) . . . . ?
C5 Fe1 C9 C10 -48.0(6) . . . . ?
C6 Fe1 C9 C10 38.2(3) . . . . ?
C7 Fe1 C9 C10 82.5(3) . . . . ?
C2 Fe1 C9 C10 -169.6(3) . . . . ?
C3 Fe1 C9 C10 -128.6(3) . . . . ?
C4 Fe1 C9 C10 -85.0(4) . . . . ?
C8 Fe1 C9 C10 119.9(5) . . . . ?
C7 C6 C10 C9 0.2(6) . . . . ?
Se2 C6 C10 C9 176.2(4) . . . . ?
Fe1 C6 C10 C9 59.9(4) . . . . ?
C7 C6 C10 Fe1 -59.7(3) . . . . ?
Se2 C6 C10 Fe1 116.3(4) . . . . ?
C8 C9 C10 C6 -0.3(6) . . . . ?
Fe1 C9 C10 C6 -59.1(3) . . . . ?
C8 C9 C10 Fe1 58.9(4) . . . . ?
C1 Fe1 C10 C6 -49.0(5) . . . . ?
C5 Fe1 C10 C6 -84.9(3) . . . . ?
C7 Fe1 C10 C6 38.1(3) . . . . ?
C2 Fe1 C10 C6 160.4(9) . . . . ?
C3 Fe1 C10 C6 -168.2(3) . . . . ?
C4 Fe1 C10 C6 -127.9(3) . . . . ?
C8 Fe1 C10 C6 81.8(3) . . . . ?
C9 Fe1 C10 C6 118.9(5) . . . . ?
C1 Fe1 C10 C9 -167.9(4) . . . . ?
C5 Fe1 C10 C9 156.2(3) . . . . ?
C6 Fe1 C10 C9 -118.9(5) . . . . ?
C7 Fe1 C10 C9 -80.8(4) . . . . ?
C2 Fe1 C10 C9 41.5(11) . . . . ?
C3 Fe1 C10 C9 72.9(4) . . . . ?
C4 Fe1 C10 C9 113.2(4) . . . . ?
C8 Fe1 C10 C9 -37.0(3) . . . . ?
C1 Se1 C11 C12 -84.6(4) . . . . ?
Cu1 Se1 C11 C12 169.6(4) . . . . ?
C13 O1 C12 C11 163.3(5) . . . . ?
Se1 C11 C12 O1 -176.4(4) . . . . ?
C12 O1 C13 C14 94.4(6) . . . . ?
C12 O1 C13 C26 -86.9(6) . . . . ?
O1 C13 C14 C15 1.6(9) . . . . ?
C26 C13 C14 C15 -177.0(6) . . . . ?
O1 C13 C14 C19 178.5(5) . . . . ?
C26 C13 C14 C19 -0.1(9) . . . . ?
C13 C14 C15 C16 177.3(7) . . . . ?
C19 C14 C15 C16 0.4(11) . . . . ?
C14 C15 C16 C17 1.6(14) . . . . ?
C15 C16 C17 C18 -2.7(16) . . . . ?
C16 C17 C18 C19 1.6(16) . . . . ?
C17 C18 C19 C20 -179.6(8) . . . . ?
C17 C18 C19 C14 0.5(12) . . . . ?
C13 C14 C19 C20 1.6(9) . . . . ?
C15 C14 C19 C20 178.6(6) . . . . ?
C13 C14 C19 C18 -178.5(6) . . . . ?
C15 C14 C19 C18 -1.4(10) . . . . ?
C18 C19 C20 C21 177.2(6) . . . . ?
C14 C19 C20 C21 -2.9(10) . . . . ?
C19 C20 C21 C26 2.6(10) . . . . ?
C19 C20 C21 C22 -178.7(6) . . . . ?
C20 C21 C22 C23 -178.5(7) . . . . ?
C26 C21 C22 C23 0.2(10) . . . . ?
C21 C22 C23 C24 -1.7(12) . . . . ?
C22 C23 C24 C25 1.9(12) . . . . ?
C23 C24 C25 C26 -0.6(10) . . . . ?
O1 C13 C26 C25 0.4(8) . . . . ?
C14 C13 C26 C25 179.0(5) . . . . ?
O1 C13 C26 C21 -178.9(5) . . . . ?
C14 C13 C26 C21 -0.3(8) . . . . ?
C24 C25 C26 C13 180.0(6) . . . . ?
C24 C25 C26 C21 -0.8(9) . . . . ?
C20 C21 C26 C13 -1.0(8) . . . . ?
C22 C21 C26 C13 -179.7(5) . . . . ?
C20 C21 C26 C25 179.7(5) . . . . ?
C22 C21 C26 C25 1.0(8) . . . . ?
C6 Se2 C27 C28 -70.3(4) . . . . ?
Cu1 Se2 C27 C28 -178.2(3) . . . . ?
C29 O2 C28 C27 -176.1(4) . . . . ?
Se2 C27 C28 O2 -66.4(5) . . . . ?
C28 O2 C29 C30 -95.9(5) . . . . ?
C28 O2 C29 C42 85.0(5) . . . . ?
O2 C29 C30 C31 -2.4(8) . . . . ?
C42 C29 C30 C31 176.7(5) . . . . ?
O2 C29 C30 C35 176.3(5) . . . . ?
C42 C29 C30 C35 -4.6(8) . . . . ?
C29 C30 C31 C32 -180.0(6) . . . . ?
C35 C30 C31 C32 1.3(9) . . . . ?
C30 C31 C32 C33 -1.9(10) . . . . ?
C31 C32 C33 C34 0.8(13) . . . . ?
C32 C33 C34 C35 1.0(14) . . . . ?
C33 C34 C35 C36 176.1(8) . . . . ?
C33 C34 C35 C30 -1.6(11) . . . . ?
C29 C30 C35 C36 3.9(9) . . . . ?
C31 C30 C35 C36 -177.3(6) . . . . ?
C29 C30 C35 C34 -178.2(6) . . . . ?
C31 C30 C35 C34 0.5(9) . . . . ?
C34 C35 C36 C37 -179.7(7) . . . . ?
C30 C35 C36 C37 -2.0(11) . . . . ?
C35 C36 C37 C42 0.6(11) . . . . ?
C35 C36 C37 C38 -179.8(7) . . . . ?
C36 C37 C38 C39 -177.2(9) . . . . ?
C42 C37 C38 C39 2.4(13) . . . . ?
C37 C38 C39 C40 -1.6(17) . . . . ?
C38 C39 C40 C41 0.4(15) . . . . ?
C39 C40 C41 C42 -0.1(11) . . . . ?
C30 C29 C42 C37 3.2(9) . . . . ?
O2 C29 C42 C37 -177.7(5) . . . . ?
C30 C29 C42 C41 -175.1(5) . . . . ?
O2 C29 C42 C41 4.0(8) . . . . ?
C36 C37 C42 C29 -1.0(9) . . . . ?
C38 C37 C42 C29 179.4(6) . . . . ?
C36 C37 C42 C41 177.4(6) . . . . ?
C38 C37 C42 C41 -2.3(9) . . . . ?
C40 C41 C42 C29 179.4(6) . . . . ?
C40 C41 C42 C37 1.1(9) . . . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.758
_refine_diff_density_min         -0.509
_refine_diff_density_rms         0.102
####################################################################### 
# 
# 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_sjc3
_database_code_depnum_ccdc_archive 'CCDC 1023398'
_audit_update_record             
;
2014-09-09 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C84 H68 Br2 Cu2 Fe2 O4 Se4'
_chemical_formula_weight         1855.82

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           ?
_symmetry_space_group_name_H-M   ?

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

_cell_length_a                   8.4445(11)
_cell_length_b                   14.2012(18)
_cell_length_c                   15.5454(19)
_cell_angle_alpha                94.931(2)
_cell_angle_beta                 102.002(2)
_cell_angle_gamma                90.115(2)
_cell_volume                     1816.4(4)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             920
_exptl_absorpt_coefficient_mu    4.125
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  0.5766
_exptl_absorpt_correction_T_max  0.6161
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12972
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             6323
_reflns_number_gt                4648
_reflns_threshold_expression     >2sigma(I)

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

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0426P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6323
_refine_ls_number_parameters     442
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0350
_refine_ls_wR_factor_ref         0.0886
_refine_ls_wR_factor_gt          0.0828
_refine_ls_goodness_of_fit_ref   0.979
_refine_ls_restrained_S_all      0.979
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se2 Se 0.14607(5) 0.78879(3) 0.54905(3) 0.04532(12) Uani 1 1 d . . .
Se1 Se 0.31299(5) 0.96331(3) 0.38954(3) 0.04775(13) Uani 1 1 d . . .
Br Br 0.15853(5) 1.06842(3) 0.60366(3) 0.05563(14) Uani 1 1 d . . .
Fe1 Fe 0.39384(7) 0.73070(4) 0.40291(4) 0.04138(15) Uani 1 1 d . . .
Cu Cu 0.12409(6) 0.94000(3) 0.48490(3) 0.05174(15) Uani 1 1 d . . .
C31 C 0.1200(6) 0.5175(4) 0.6518(4) 0.0770(15) Uani 1 1 d . . .
H31A H 0.1036 0.5669 0.6155 0.092 Uiso 1 1 calc R . .
O2 O 0.1104(3) 0.7025(2) 0.73130(18) 0.0546(7) Uani 1 1 d . . .
O1 O 0.1788(4) 1.1070(2) 0.1653(2) 0.0646(9) Uani 1 1 d . . .
C2 C 0.4546(5) 0.7990(3) 0.3035(2) 0.0478(10) Uani 1 1 d . . .
H2A H 0.5583 0.8307 0.3047 0.057 Uiso 1 1 calc R . .
C6 C 0.3414(5) 0.7355(3) 0.5239(2) 0.0444(10) Uani 1 1 d . . .
C9 C 0.5185(6) 0.6325(3) 0.4770(3) 0.0607(12) Uani 1 1 d . . .
H9A H 0.5656 0.5752 0.4537 0.073 Uiso 1 1 calc R . .
C1 C 0.3177(5) 0.8403(3) 0.3309(2) 0.0421(9) Uani 1 1 d . . .
C29 C 0.1284(5) 0.6284(3) 0.7843(3) 0.0505(11) Uani 1 1 d . . .
C13 C 0.2619(5) 1.1648(3) 0.1216(3) 0.0556(11) Uani 1 1 d . . .
C26 C 0.3067(5) 1.2566(3) 0.1610(3) 0.0531(11) Uani 1 1 d . . .
C21 C 0.3902(5) 1.3162(3) 0.1138(3) 0.0600(12) Uani 1 1 d . . .
C5 C 0.1938(5) 0.7705(3) 0.3180(2) 0.0457(10) Uani 1 1 d . . .
H5A H 0.0859 0.7794 0.3311 0.055 Uiso 1 1 calc R . .
C4 C 0.2520(5) 0.6863(3) 0.2832(3) 0.0524(11) Uani 1 1 d . . .
H4A H 0.1921 0.6259 0.2683 0.063 Uiso 1 1 calc R . .
C7 C 0.4869(5) 0.7850(3) 0.5285(3) 0.0521(11) Uani 1 1 d . . .
H7A H 0.5085 0.8520 0.5483 0.063 Uiso 1 1 calc R . .
C8 C 0.5974(6) 0.7209(4) 0.4995(3) 0.0603(12) Uani 1 1 d . . .
H8A H 0.7085 0.7359 0.4950 0.072 Uiso 1 1 calc R . .
C42 C 0.1343(5) 0.6478(4) 0.8746(3) 0.0599(12) Uani 1 1 d . . .
C10 C 0.3600(6) 0.6395(3) 0.4923(3) 0.0552(11) Uani 1 1 d . . .
H10A H 0.2783 0.5885 0.4830 0.066 Uiso 1 1 calc R . .
C28 C 0.2624(5) 0.7476(3) 0.7306(3) 0.0508(11) Uani 1 1 d . . .
H28A H 0.3326 0.7028 0.7070 0.061 Uiso 1 1 calc R . .
H28B H 0.3158 0.7703 0.7903 0.061 Uiso 1 1 calc R . .
C30 C 0.1358(5) 0.5372(3) 0.7444(4) 0.0629(13) Uani 1 1 d . . .
C11 C 0.1797(5) 1.0280(3) 0.2939(3) 0.0592(12) Uani 1 1 d . . .
H11A H 0.0906 0.9867 0.2630 0.071 Uiso 1 1 calc R . .
H11B H 0.1346 1.0843 0.3186 0.071 Uiso 1 1 calc R . .
C12 C 0.2801(5) 1.0551(3) 0.2298(3) 0.0631(13) Uani 1 1 d . . .
H12A H 0.3728 1.0938 0.2606 0.076 Uiso 1 1 calc R . .
H12B H 0.3191 0.9989 0.2014 0.076 Uiso 1 1 calc R . .
C27 C 0.2298(5) 0.8283(3) 0.6744(2) 0.0512(11) Uani 1 1 d . . .
H27A H 0.3293 0.8647 0.6802 0.061 Uiso 1 1 calc R . .
H27B H 0.1520 0.8693 0.6958 0.061 Uiso 1 1 calc R . .
C3 C 0.4124(5) 0.7031(3) 0.2741(3) 0.0528(11) Uani 1 1 d . . .
H3A H 0.4829 0.6563 0.2520 0.063 Uiso 1 1 calc R . .
C19 C 0.3721(6) 1.1932(4) -0.0066(3) 0.0670(13) Uani 1 1 d . . .
C14 C 0.2907(6) 1.1319(4) 0.0390(3) 0.0678(13) Uani 1 1 d . . .
C25 C 0.2730(6) 1.2919(4) 0.2436(3) 0.0665(13) Uani 1 1 d . . .
H25A H 0.2169 1.2539 0.2735 0.080 Uiso 1 1 calc R . .
C22 C 0.4411(6) 1.4088(4) 0.1544(4) 0.0787(16) Uani 1 1 d . . .
H22A H 0.4973 1.4489 0.1265 0.094 Uiso 1 1 calc R . .
C20 C 0.4228(6) 1.2830(4) 0.0329(4) 0.0712(15) Uani 1 1 d . . .
H20A H 0.4799 1.3218 0.0042 0.085 Uiso 1 1 calc R . .
C41 C 0.1157(6) 0.7402(4) 0.9134(3) 0.0705(14) Uani 1 1 d . . .
H41A H 0.1002 0.7903 0.8780 0.085 Uiso 1 1 calc R . .
C40 C 0.1199(7) 0.7566(5) 1.0010(4) 0.102(2) Uani 1 1 d . . .
H40A H 0.1051 0.8172 1.0257 0.122 Uiso 1 1 calc R . .
C39 C 0.1472(10) 0.6802(8) 1.0540(4) 0.130(3) Uani 1 1 d . . .
H39A H 0.1538 0.6917 1.1145 0.156 Uiso 1 1 calc R . .
C15 C 0.2379(8) 1.0406(4) -0.0030(4) 0.0973(19) Uani 1 1 d . . .
H15A H 0.1854 0.9995 0.0259 0.117 Uiso 1 1 calc R . .
C36 C 0.1725(6) 0.4795(5) 0.8901(5) 0.095(2) Uani 1 1 d . . .
H36A H 0.1914 0.4298 0.9258 0.114 Uiso 1 1 calc R . .
C35 C 0.1594(6) 0.4613(4) 0.8006(5) 0.0811(17) Uani 1 1 d . . .
C37 C 0.1582(6) 0.5699(5) 0.9284(4) 0.0794(17) Uani 1 1 d . . .
C38 C 0.1639(8) 0.5923(7) 1.0207(5) 0.119(3) Uani 1 1 d . . .
H38A H 0.1797 0.5440 1.0582 0.143 Uiso 1 1 calc R . .
C18 C 0.3998(8) 1.1600(6) -0.0907(4) 0.108(2) Uani 1 1 d . . .
H18A H 0.4566 1.1982 -0.1201 0.130 Uiso 1 1 calc R . .
C16 C 0.2633(10) 1.0132(6) -0.0845(5) 0.133(3) Uani 1 1 d . . .
H16A H 0.2266 0.9539 -0.1114 0.160 Uiso 1 1 calc R . .
C24 C 0.3215(7) 1.3802(4) 0.2791(4) 0.0828(16) Uani 1 1 d . . .
H24A H 0.2987 1.4028 0.3331 0.099 Uiso 1 1 calc R . .
C23 C 0.4065(7) 1.4377(4) 0.2341(5) 0.0914(18) Uani 1 1 d . . .
H23A H 0.4406 1.4978 0.2599 0.110 Uiso 1 1 calc R . .
C44 C 0.1710(7) 0.3673(5) 0.7582(6) 0.109(3) Uani 1 1 d . . .
H44A H 0.1876 0.3159 0.7920 0.131 Uiso 1 1 calc R . .
C33 C 0.1582(8) 0.3544(5) 0.6720(7) 0.119(3) Uani 1 1 d . . .
H33A H 0.1693 0.2935 0.6471 0.142 Uiso 1 1 calc R . .
C32 C 0.1284(7) 0.4280(5) 0.6154(5) 0.103(2) Uani 1 1 d . . .
H32A H 0.1149 0.4152 0.5546 0.123 Uiso 1 1 calc R . .
C17 C 0.3451(10) 1.0738(6) -0.1288(4) 0.129(3) Uani 1 1 d . . .
H17A H 0.3615 1.0541 -0.1848 0.155 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
Se2 C6 1.915(4) . ?
Se2 C27 1.962(4) . ?
Se2 Cu 2.4357(7) . ?
Se1 C1 1.904(4) . ?
Se1 C11 1.967(4) . ?
Se1 Cu 2.4326(7) . ?
Br Cu 2.4524(7) . ?
Br Cu 2.4919(7) 2_576 ?
Fe1 C6 2.016(4) . ?
Fe1 C1 2.023(4) . ?
Fe1 C5 2.030(4) . ?
Fe1 C7 2.030(4) . ?
Fe1 C9 2.039(4) . ?
Fe1 C10 2.041(4) . ?
Fe1 C4 2.041(4) . ?
Fe1 C2 2.044(4) . ?
Fe1 C3 2.046(4) . ?
Fe1 C8 2.047(4) . ?
Cu Br 2.4919(7) 2_576 ?
Cu Cu 2.7933(11) 2_576 ?
C31 C32 1.355(7) . ?
C31 C30 1.421(7) . ?
C31 H31A 0.9300 . ?
O2 C29 1.381(5) . ?
O2 C28 1.436(5) . ?
O1 C13 1.386(5) . ?
O1 C12 1.433(5) . ?
C2 C3 1.419(6) . ?
C2 C1 1.424(5) . ?
C2 H2A 0.9800 . ?
C6 C7 1.400(5) . ?
C6 C10 1.428(5) . ?
C9 C8 1.402(6) . ?
C9 C10 1.410(6) . ?
C9 H9A 0.9800 . ?
C1 C5 1.412(5) . ?
C29 C30 1.395(6) . ?
C29 C42 1.396(6) . ?
C13 C14 1.398(6) . ?
C13 C26 1.407(6) . ?
C26 C25 1.423(6) . ?
C26 C21 1.439(6) . ?
C21 C20 1.387(7) . ?
C21 C22 1.433(7) . ?
C5 C4 1.403(5) . ?
C5 H5A 0.9800 . ?
C4 C3 1.412(6) . ?
C4 H4A 0.9800 . ?
C7 C8 1.418(6) . ?
C7 H7A 0.9800 . ?
C8 H8A 0.9800 . ?
C42 C41 1.419(7) . ?
C42 C37 1.434(6) . ?
C10 H10A 0.9800 . ?
C28 C27 1.493(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C30 C35 1.434(7) . ?
C11 C12 1.508(6) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C3 H3A 0.9800 . ?
C19 C20 1.394(7) . ?
C19 C18 1.417(7) . ?
C19 C14 1.427(6) . ?
C14 C15 1.428(7) . ?
C25 C24 1.353(7) . ?
C25 H25A 0.9300 . ?
C22 C23 1.361(8) . ?
C22 H22A 0.9300 . ?
C20 H20A 0.9300 . ?
C41 C40 1.355(7) . ?
C41 H41A 0.9300 . ?
C40 C39 1.409(10) . ?
C40 H40A 0.9300 . ?
C39 C38 1.330(10) . ?
C39 H39A 0.9300 . ?
C15 C16 1.352(8) . ?
C15 H15A 0.9300 . ?
C36 C35 1.375(8) . ?
C36 C37 1.384(8) . ?
C36 H36A 0.9300 . ?
C35 C44 1.450(8) . ?
C37 C38 1.433(9) . ?
C38 H38A 0.9300 . ?
C18 C17 1.350(9) . ?
C18 H18A 0.9300 . ?
C16 C17 1.411(9) . ?
C16 H16A 0.9300 . ?
C24 C23 1.405(8) . ?
C24 H24A 0.9300 . ?
C23 H23A 0.9300 . ?
C44 C33 1.318(10) . ?
C44 H44A 0.9300 . ?
C33 C32 1.412(10) . ?
C33 H33A 0.9300 . ?
C32 H32A 0.9300 . ?
C17 H17A 0.9300 . ?

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
C6 Se2 C27 97.43(17) . . ?
C6 Se2 Cu 105.10(11) . . ?
C27 Se2 Cu 101.62(11) . . ?
C1 Se1 C11 100.02(18) . . ?
C1 Se1 Cu 101.96(11) . . ?
C11 Se1 Cu 102.28(13) . . ?
Cu Br Cu 68.79(2) . 2_576 ?
C6 Fe1 C1 116.34(15) . . ?
C6 Fe1 C5 107.64(16) . . ?
C1 Fe1 C5 40.76(15) . . ?
C6 Fe1 C7 40.47(15) . . ?
C1 Fe1 C7 107.49(16) . . ?
C5 Fe1 C7 128.62(17) . . ?
C6 Fe1 C9 68.34(16) . . ?
C1 Fe1 C9 167.73(18) . . ?
C5 Fe1 C9 150.82(19) . . ?
C7 Fe1 C9 68.11(18) . . ?
C6 Fe1 C10 41.22(15) . . ?
C1 Fe1 C10 150.10(17) . . ?
C5 Fe1 C10 117.18(17) . . ?
C7 Fe1 C10 68.65(17) . . ?
C9 Fe1 C10 40.45(17) . . ?
C6 Fe1 C4 129.28(17) . . ?
C1 Fe1 C4 68.18(16) . . ?
C5 Fe1 C4 40.32(16) . . ?
C7 Fe1 C4 167.05(18) . . ?
C9 Fe1 C4 118.62(19) . . ?
C10 Fe1 C4 108.60(18) . . ?
C6 Fe1 C2 149.75(16) . . ?
C1 Fe1 C2 40.99(15) . . ?
C5 Fe1 C2 68.70(16) . . ?
C7 Fe1 C2 117.03(17) . . ?
C9 Fe1 C2 129.63(18) . . ?
C10 Fe1 C2 167.82(17) . . ?
C4 Fe1 C2 68.34(16) . . ?
C6 Fe1 C3 168.02(17) . . ?
C1 Fe1 C3 68.35(16) . . ?
C5 Fe1 C3 68.12(17) . . ?
C7 Fe1 C3 150.82(18) . . ?
C9 Fe1 C3 109.50(18) . . ?
C10 Fe1 C3 129.60(17) . . ?
C4 Fe1 C3 40.43(16) . . ?
C2 Fe1 C3 40.61(16) . . ?
C6 Fe1 C8 68.20(17) . . ?
C1 Fe1 C8 129.26(18) . . ?
C5 Fe1 C8 167.43(18) . . ?
C7 Fe1 C8 40.69(17) . . ?
C9 Fe1 C8 40.13(18) . . ?
C10 Fe1 C8 68.12(19) . . ?
C4 Fe1 C8 151.29(18) . . ?
C2 Fe1 C8 108.51(18) . . ?
C3 Fe1 C8 118.33(18) . . ?
Se1 Cu Se2 114.55(2) . . ?
Se1 Cu Br 109.77(3) . . ?
Se2 Cu Br 109.23(2) . . ?
Se1 Cu Br 109.86(3) . 2_576 ?
Se2 Cu Br 102.03(2) . 2_576 ?
Br Cu Br 111.21(2) . 2_576 ?
Se1 Cu Cu 126.87(3) . 2_576 ?
Se2 Cu Cu 118.37(3) . 2_576 ?
Br Cu Cu 56.27(2) . 2_576 ?
Br Cu Cu 54.94(2) 2_576 2_576 ?
C32 C31 C30 121.1(6) . . ?
C32 C31 H31A 119.5 . . ?
C30 C31 H31A 119.5 . . ?
C29 O2 C28 112.2(3) . . ?
C13 O1 C12 114.6(3) . . ?
C3 C2 C1 107.0(4) . . ?
C3 C2 Fe1 69.8(2) . . ?
C1 C2 Fe1 68.7(2) . . ?
C3 C2 H2A 126.5 . . ?
C1 C2 H2A 126.5 . . ?
Fe1 C2 H2A 126.5 . . ?
C7 C6 C10 108.5(4) . . ?
C7 C6 Se2 125.8(3) . . ?
C10 C6 Se2 125.5(3) . . ?
C7 C6 Fe1 70.3(2) . . ?
C10 C6 Fe1 70.3(2) . . ?
Se2 C6 Fe1 122.49(18) . . ?
C8 C9 C10 109.0(4) . . ?
C8 C9 Fe1 70.2(2) . . ?
C10 C9 Fe1 69.8(2) . . ?
C8 C9 H9A 125.5 . . ?
C10 C9 H9A 125.5 . . ?
Fe1 C9 H9A 125.5 . . ?
C5 C1 C2 108.3(4) . . ?
C5 C1 Se1 125.6(3) . . ?
C2 C1 Se1 125.6(3) . . ?
C5 C1 Fe1 69.9(2) . . ?
C2 C1 Fe1 70.3(2) . . ?
Se1 C1 Fe1 119.32(18) . . ?
O2 C29 C30 118.0(4) . . ?
O2 C29 C42 118.8(4) . . ?
C30 C29 C42 123.2(4) . . ?
O1 C13 C14 119.2(4) . . ?
O1 C13 C26 118.0(4) . . ?
C14 C13 C26 122.8(4) . . ?
C13 C26 C25 123.2(4) . . ?
C13 C26 C21 117.2(4) . . ?
C25 C26 C21 119.6(4) . . ?
C20 C21 C22 121.9(5) . . ?
C20 C21 C26 120.2(4) . . ?
C22 C21 C26 117.8(5) . . ?
C4 C5 C1 108.1(4) . . ?
C4 C5 Fe1 70.3(2) . . ?
C1 C5 Fe1 69.4(2) . . ?
C4 C5 H5A 126.0 . . ?
C1 C5 H5A 126.0 . . ?
Fe1 C5 H5A 126.0 . . ?
C5 C4 C3 108.4(4) . . ?
C5 C4 Fe1 69.4(2) . . ?
C3 C4 Fe1 70.0(2) . . ?
C5 C4 H4A 125.8 . . ?
C3 C4 H4A 125.8 . . ?
Fe1 C4 H4A 125.8 . . ?
C6 C7 C8 107.9(4) . . ?
C6 C7 Fe1 69.2(2) . . ?
C8 C7 Fe1 70.3(2) . . ?
C6 C7 H7A 126.0 . . ?
C8 C7 H7A 126.0 . . ?
Fe1 C7 H7A 126.0 . . ?
C9 C8 C7 107.8(4) . . ?
C9 C8 Fe1 69.6(3) . . ?
C7 C8 Fe1 69.0(2) . . ?
C9 C8 H8A 126.1 . . ?
C7 C8 H8A 126.1 . . ?
Fe1 C8 H8A 126.1 . . ?
C29 C42 C41 122.6(4) . . ?
C29 C42 C37 117.5(5) . . ?
C41 C42 C37 119.9(5) . . ?
C9 C10 C6 106.7(4) . . ?
C9 C10 Fe1 69.7(2) . . ?
C6 C10 Fe1 68.5(2) . . ?
C9 C10 H10A 126.6 . . ?
C6 C10 H10A 126.6 . . ?
Fe1 C10 H10A 126.6 . . ?
O2 C28 C27 108.2(3) . . ?
O2 C28 H28A 110.1 . . ?
C27 C28 H28A 110.1 . . ?
O2 C28 H28B 110.1 . . ?
C27 C28 H28B 110.1 . . ?
H28A C28 H28B 108.4 . . ?
C29 C30 C31 122.8(4) . . ?
C29 C30 C35 117.4(5) . . ?
C31 C30 C35 119.7(5) . . ?
C12 C11 Se1 110.5(3) . . ?
C12 C11 H11A 109.6 . . ?
Se1 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
Se1 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
O1 C12 C11 107.6(3) . . ?
O1 C12 H12A 110.2 . . ?
C11 C12 H12A 110.2 . . ?
O1 C12 H12B 110.2 . . ?
C11 C12 H12B 110.2 . . ?
H12A C12 H12B 108.5 . . ?
C28 C27 Se2 113.5(3) . . ?
C28 C27 H27A 108.9 . . ?
Se2 C27 H27A 108.9 . . ?
C28 C27 H27B 108.9 . . ?
Se2 C27 H27B 108.9 . . ?
H27A C27 H27B 107.7 . . ?
C4 C3 C2 108.2(4) . . ?
C4 C3 Fe1 69.6(2) . . ?
C2 C3 Fe1 69.6(2) . . ?
C4 C3 H3A 125.9 . . ?
C2 C3 H3A 125.9 . . ?
Fe1 C3 H3A 125.9 . . ?
C20 C19 C18 122.1(5) . . ?
C20 C19 C14 119.3(5) . . ?
C18 C19 C14 118.6(5) . . ?
C13 C14 C19 118.7(5) . . ?
C13 C14 C15 122.8(5) . . ?
C19 C14 C15 118.5(5) . . ?
C24 C25 C26 120.7(5) . . ?
C24 C25 H25A 119.7 . . ?
C26 C25 H25A 119.7 . . ?
C23 C22 C21 119.5(5) . . ?
C23 C22 H22A 120.3 . . ?
C21 C22 H22A 120.3 . . ?
C21 C20 C19 121.8(4) . . ?
C21 C20 H20A 119.1 . . ?
C19 C20 H20A 119.1 . . ?
C40 C41 C42 121.3(5) . . ?
C40 C41 H41A 119.4 . . ?
C42 C41 H41A 119.4 . . ?
C41 C40 C39 118.7(7) . . ?
C41 C40 H40A 120.7 . . ?
C39 C40 H40A 120.7 . . ?
C38 C39 C40 122.3(7) . . ?
C38 C39 H39A 118.8 . . ?
C40 C39 H39A 118.8 . . ?
C16 C15 C14 120.6(6) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C35 C36 C37 121.8(5) . . ?
C35 C36 H36A 119.1 . . ?
C37 C36 H36A 119.1 . . ?
C36 C35 C30 120.2(6) . . ?
C36 C35 C44 123.2(6) . . ?
C30 C35 C44 116.7(6) . . ?
C36 C37 C38 124.1(6) . . ?
C36 C37 C42 119.8(5) . . ?
C38 C37 C42 116.1(6) . . ?
C39 C38 C37 121.8(7) . . ?
C39 C38 H38A 119.1 . . ?
C37 C38 H38A 119.1 . . ?
C17 C18 C19 121.0(6) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C15 C16 C17 120.5(7) . . ?
C15 C16 H16A 119.7 . . ?
C17 C16 H16A 119.7 . . ?
C25 C24 C23 119.7(6) . . ?
C25 C24 H24A 120.1 . . ?
C23 C24 H24A 120.1 . . ?
C22 C23 C24 122.7(6) . . ?
C22 C23 H23A 118.7 . . ?
C24 C23 H23A 118.7 . . ?
C33 C44 C35 120.3(7) . . ?
C33 C44 H44A 119.8 . . ?
C35 C44 H44A 119.8 . . ?
C44 C33 C32 123.6(8) . . ?
C44 C33 H33A 118.2 . . ?
C32 C33 H33A 118.2 . . ?
C31 C32 C33 118.5(7) . . ?
C31 C32 H32A 120.7 . . ?
C33 C32 H32A 120.7 . . ?
C18 C17 C16 120.7(7) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.457
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.084
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_jf2
_database_code_depnum_ccdc_archive 'CCDC 1034752'
_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H34 Fe2 Se2'
_chemical_formula_weight         760.27

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   P212121

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

_cell_length_a                   5.8967(6)
_cell_length_b                   12.0644(13)
_cell_length_c                   42.577(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     3028.9(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1528
_exptl_absorpt_coefficient_mu    3.388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6484
_exptl_absorpt_correction_T_max  0.6671
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            26446
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_sigmaI/netI    0.0438
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -56
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         28.31
_reflns_number_total             7480
_reflns_number_gt                6483
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0362P)²+1.5728P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.027(10)
_refine_ls_number_reflns         7480
_refine_ls_number_parameters     380
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0389
_refine_ls_wR_factor_ref         0.0873
_refine_ls_wR_factor_gt          0.0842
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.91658(9) 0.58272(4) 0.135455(9) 0.06093(16) Uani 1 1 d . . .
Se2 Se 0.38163(7) 0.25519(3) 0.123950(9) 0.04292(11) Uani 1 1 d . . .
Fe1 Fe 0.82202(8) 0.46256(4) 0.211887(11) 0.02931(11) Uani 1 1 d . . .
Fe2 Fe 0.51736(8) -0.01309(4) 0.147164(12) 0.03325(12) Uani 1 1 d . . .
C1 C 0.5218(6) 0.1155(3) 0.11672(8) 0.0310(7) Uani 1 1 d . . .
C2 C 0.7468(6) 0.0863(3) 0.12549(9) 0.0400(8) Uani 1 1 d . . .
H2A H 0.8585 0.1344 0.1357 0.048 Uiso 1 1 calc R . .
C3 C 0.7798(7) -0.0253(4) 0.11612(10) 0.0465(10) Uani 1 1 d . . .
H3A H 0.9185 -0.0687 0.1192 0.056 Uiso 1 1 calc R . .
C4 C 0.5782(8) -0.0639(3) 0.10238(9) 0.0483(10) Uani 1 1 d . . .
H4A H 0.5531 -0.1389 0.0943 0.058 Uiso 1 1 calc R . .
C5 C 0.4194(7) 0.0220(3) 0.10215(8) 0.0377(8) Uani 1 1 d . . .
H5A H 0.2647 0.0180 0.0938 0.045 Uiso 1 1 calc R . .
C6 C 0.3786(13) -0.1409(5) 0.17145(12) 0.0794(18) Uani 1 1 d . . .
H6A H 0.3325 -0.2130 0.1630 0.095 Uiso 1 1 calc R . .
C7 C 0.2407(8) -0.0435(6) 0.17412(11) 0.0764(19) Uani 1 1 d . . .
H7A H 0.0819 -0.0362 0.1676 0.092 Uiso 1 1 calc R . .
C8 C 0.3725(10) 0.0379(5) 0.18831(11) 0.0651(14) Uani 1 1 d . . .
H8A H 0.3239 0.1136 0.1933 0.078 Uiso 1 1 calc R . .
C9 C 0.5824(9) -0.0060(4) 0.19382(9) 0.0612(13) Uani 1 1 d . . .
H9A H 0.7094 0.0342 0.2033 0.073 Uiso 1 1 calc R . .
C10 C 0.5898(10) -0.1135(4) 0.18437(11) 0.0628(13) Uani 1 1 d . . .
H10A H 0.7208 -0.1631 0.1861 0.075 Uiso 1 1 calc R . .
C11 C 0.8050(7) 0.5795(3) 0.17735(8) 0.0360(8) Uani 1 1 d . . .
C12 C 0.9326(7) 0.6200(3) 0.20315(8) 0.0382(9) Uani 1 1 d . . .
H12A H 1.0910 0.6444 0.2025 0.046 Uiso 1 1 calc R . .
C13 C 0.7897(8) 0.6182(3) 0.23020(9) 0.0463(10) Uani 1 1 d . . .
H13A H 0.8320 0.6414 0.2515 0.056 Uiso 1 1 calc R . .
C14 C 0.5759(7) 0.5769(3) 0.22072(10) 0.0476(10) Uani 1 1 d . . .
H14A H 0.4441 0.5660 0.2344 0.057 Uiso 1 1 calc R . .
C15 C 0.5845(7) 0.5539(3) 0.18835(10) 0.0438(9) Uani 1 1 d . . .
H15A H 0.4600 0.5241 0.1757 0.053 Uiso 1 1 calc R . .
C16 C 1.0935(8) 0.3660(4) 0.22183(15) 0.0689(16) Uani 1 1 d . . .
H16A H 1.2527 0.3892 0.2224 0.083 Uiso 1 1 calc R . .
C17 C 0.9414(10) 0.3648(4) 0.24705(10) 0.0612(14) Uani 1 1 d . . .
H17A H 0.9746 0.3887 0.2686 0.073 Uiso 1 1 calc R . .
C18 C 0.7398(9) 0.3240(4) 0.23661(13) 0.0618(14) Uani 1 1 d . . .
H18A H 0.6030 0.3144 0.2494 0.074 Uiso 1 1 calc R . .
C19 C 0.7585(10) 0.2993(3) 0.20554(13) 0.0635(15) Uani 1 1 d . . .
H19A H 0.6385 0.2680 0.1923 0.076 Uiso 1 1 calc R . .
C20 C 0.9763(12) 0.3238(4) 0.19596(11) 0.0705(17) Uani 1 1 d . . .
H20A H 1.0383 0.3127 0.1748 0.085 Uiso 1 1 calc R . .
C21 C 0.5164(9) 0.3351(3) 0.08807(8) 0.0457(10) Uani 1 1 d . . .
H21A H 0.6397 0.2912 0.0796 0.069 Uiso 1 1 calc R . .
H21B H 0.4027 0.3431 0.0718 0.069 Uiso 1 1 calc R . .
C22 C 0.6063(7) 0.4495(3) 0.09673(8) 0.0350(7) Uani 1 1 d . . .
H22A H 0.4839 0.4919 0.1066 0.042 Uiso 1 1 calc R . .
C23 C 0.8028(7) 0.4407(3) 0.11979(9) 0.0470(10) Uani 1 1 d . . .
H23A H 0.9266 0.4017 0.1096 0.071 Uiso 1 1 calc R . .
H23B H 0.7545 0.3963 0.1376 0.071 Uiso 1 1 calc R . .
C24 C 0.6853(6) 0.5120(3) 0.06681(8) 0.0340(8) Uani 1 1 d . . .
H24A H 0.7326 0.5860 0.0728 0.051 Uiso 1 1 calc R . .
H24B H 0.8171 0.4742 0.0584 0.051 Uiso 1 1 calc R . .
C25 C 0.5101(6) 0.5218(3) 0.04105(7) 0.0283(7) Uani 1 1 d . . .
C26 C 0.5233(6) 0.4581(3) 0.01348(8) 0.0302(7) Uani 1 1 d . . .
C27 C 0.7027(7) 0.3814(3) 0.00715(9) 0.0387(8) Uani 1 1 d . . .
H27A H 0.8159 0.3714 0.0221 0.046 Uiso 1 1 calc R . .
C28 C 0.7124(8) 0.3232(4) -0.01990(10) 0.0485(10) Uani 1 1 d . . .
H28A H 0.8328 0.2748 -0.0232 0.058 Uiso 1 1 calc R . .
C29 C 0.5444(8) 0.3341(3) -0.04317(9) 0.0501(11) Uani 1 1 d . . .
H29A H 0.5542 0.2941 -0.0618 0.060 Uiso 1 1 calc R . .
C30 C 0.3676(8) 0.4041(3) -0.03799(9) 0.0458(10) Uani 1 1 d . . .
H30A H 0.2537 0.4096 -0.0530 0.055 Uiso 1 1 calc R . .
C31 C 0.3520(6) 0.4689(3) -0.01024(8) 0.0341(8) Uani 1 1 d . . .
C32 C 0.1772(6) 0.5435(3) -0.00566(9) 0.0409(9) Uani 1 1 d . . .
H32A H 0.0633 0.5482 -0.0207 0.049 Uiso 1 1 calc R . .
C33 C 0.1654(6) 0.6114(3) 0.02040(8) 0.0353(8) Uani 1 1 d . . .
C34 C -0.0073(7) 0.6940(3) 0.02339(10) 0.0476(10) Uani 1 1 d . . .
H34A H -0.1171 0.7010 0.0078 0.057 Uiso 1 1 calc R . .
C35 C -0.0126(8) 0.7615(4) 0.04837(12) 0.0555(12) Uani 1 1 d . . .
H35A H -0.1247 0.8154 0.0499 0.067 Uiso 1 1 calc R . .
C36 C 0.1502(8) 0.7511(3) 0.07220(11) 0.0549(11) Uani 1 1 d . . .
H36A H 0.1432 0.7978 0.0895 0.066 Uiso 1 1 calc R . .
C37 C 0.3182(7) 0.6740(3) 0.07047(9) 0.0426(9) Uani 1 1 d . . .
H37A H 0.4238 0.6690 0.0866 0.051 Uiso 1 1 calc R . .
C38 C 0.3350(6) 0.6006(3) 0.04421(8) 0.0303(7) 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
Se1 C11 1.902(4) . ?
Se1 C23 1.958(4) . ?
Se2 C1 1.902(3) . ?
Se2 C21 1.974(4) . ?
Fe1 C20 2.022(4) . ?
Fe1 C19 2.024(4) . ?
Fe1 C16 2.025(4) . ?
Fe1 C17 2.032(4) . ?
Fe1 C18 2.034(4) . ?
Fe1 C14 2.037(4) . ?
Fe1 C11 2.040(3) . ?
Fe1 C12 2.042(4) . ?
Fe1 C13 2.042(4) . ?
Fe1 C15 2.044(4) . ?
Fe2 C1 2.022(3) . ?
Fe2 C9 2.025(4) . ?
Fe2 C7 2.028(4) . ?
Fe2 C6 2.029(4) . ?
Fe2 C2 2.030(4) . ?
Fe2 C4 2.035(4) . ?
Fe2 C10 2.040(4) . ?
Fe2 C3 2.040(4) . ?
Fe2 C8 2.044(4) . ?
Fe2 C5 2.046(3) . ?
C1 C5 1.422(5) . ?
C1 C2 1.423(5) . ?
C2 C3 1.417(6) . ?
C2 H2A 0.9800 . ?
C3 C4 1.405(6) . ?
C3 H3A 0.9800 . ?
C4 C5 1.396(6) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C10 1.401(8) . ?
C6 C7 1.433(8) . ?
C6 H6A 0.9800 . ?
C7 C8 1.391(8) . ?
C7 H7A 0.9800 . ?
C8 C9 1.367(7) . ?
C8 H8A 0.9800 . ?
C9 C10 1.359(7) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9800 . ?
C11 C15 1.416(6) . ?
C11 C12 1.418(5) . ?
C12 C13 1.427(6) . ?
C12 H12A 0.9800 . ?
C13 C14 1.415(6) . ?
C13 H13A 0.9800 . ?
C14 C15 1.407(6) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9800 . ?
C16 C20 1.396(8) . ?
C16 C17 1.399(8) . ?
C16 H16A 0.9800 . ?
C17 C18 1.361(7) . ?
C17 H17A 0.9800 . ?
C18 C19 1.361(7) . ?
C18 H18A 0.9800 . ?
C19 C20 1.380(8) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
C21 C22 1.524(5) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 C23 1.523(5) . ?
C22 C24 1.551(4) . ?
C22 H22A 0.9800 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 C25 1.511(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C25 C26 1.405(5) . ?
C25 C38 1.410(5) . ?
C26 C27 1.431(5) . ?
C26 C31 1.434(5) . ?
C27 C28 1.350(5) . ?
C27 H27A 0.9300 . ?
C28 C29 1.407(6) . ?
C28 H28A 0.9300 . ?
C29 C30 1.360(6) . ?
C29 H29A 0.9300 . ?
C30 C31 1.420(5) . ?
C30 H30A 0.9300 . ?
C31 C32 1.382(5) . ?
C32 C33 1.381(6) . ?
C32 H32A 0.9300 . ?
C33 C38 1.430(5) . ?
C33 C34 1.431(5) . ?
C34 C35 1.339(6) . ?
C34 H34A 0.9300 . ?
C35 C36 1.402(7) . ?
C35 H35A 0.9300 . ?
C36 C37 1.360(6) . ?
C36 H36A 0.9300 . ?
C37 C38 1.430(5) . ?
C37 H37A 0.9300 . ?

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
C11 Se1 C23 100.53(17) . . ?
C1 Se2 C21 97.64(16) . . ?
C20 Fe1 C19 39.9(2) . . ?
C20 Fe1 C16 40.4(2) . . ?
C19 Fe1 C16 67.3(2) . . ?
C20 Fe1 C17 67.08(19) . . ?
C19 Fe1 C17 66.2(2) . . ?
C16 Fe1 C17 40.3(2) . . ?
C20 Fe1 C18 66.5(2) . . ?
C19 Fe1 C18 39.2(2) . . ?
C16 Fe1 C18 66.9(2) . . ?
C17 Fe1 C18 39.1(2) . . ?
C20 Fe1 C14 160.5(2) . . ?
C19 Fe1 C14 123.5(2) . . ?
C16 Fe1 C14 156.1(2) . . ?
C17 Fe1 C14 120.26(19) . . ?
C18 Fe1 C14 106.93(19) . . ?
C20 Fe1 C11 110.65(17) . . ?
C19 Fe1 C11 124.59(19) . . ?
C16 Fe1 C11 126.0(2) . . ?
C17 Fe1 C11 161.7(2) . . ?
C18 Fe1 C11 158.3(2) . . ?
C14 Fe1 C11 68.28(16) . . ?
C20 Fe1 C12 124.4(2) . . ?
C19 Fe1 C12 160.1(2) . . ?
C16 Fe1 C12 108.73(18) . . ?
C17 Fe1 C12 124.30(19) . . ?
C18 Fe1 C12 159.2(2) . . ?
C14 Fe1 C12 68.37(17) . . ?
C11 Fe1 C12 40.66(14) . . ?
C20 Fe1 C13 158.6(3) . . ?
C19 Fe1 C13 158.3(2) . . ?
C16 Fe1 C13 121.5(2) . . ?
C17 Fe1 C13 106.56(18) . . ?
C18 Fe1 C13 122.4(2) . . ?
C14 Fe1 C13 40.58(18) . . ?
C11 Fe1 C13 68.58(16) . . ?
C12 Fe1 C13 40.90(16) . . ?
C20 Fe1 C15 126.1(2) . . ?
C19 Fe1 C15 109.42(19) . . ?
C16 Fe1 C15 162.6(2) . . ?
C17 Fe1 C15 155.7(2) . . ?
C18 Fe1 C15 122.2(2) . . ?
C14 Fe1 C15 40.33(17) . . ?
C11 Fe1 C15 40.56(16) . . ?
C12 Fe1 C15 68.17(16) . . ?
C13 Fe1 C15 68.14(17) . . ?
C1 Fe2 C9 126.45(18) . . ?
C1 Fe2 C7 120.8(2) . . ?
C9 Fe2 C7 66.7(2) . . ?
C1 Fe2 C6 156.2(2) . . ?
C9 Fe2 C6 66.9(2) . . ?
C7 Fe2 C6 41.4(3) . . ?
C1 Fe2 C2 41.12(15) . . ?
C9 Fe2 C2 107.15(19) . . ?
C7 Fe2 C2 154.2(2) . . ?
C6 Fe2 C2 161.7(2) . . ?
C1 Fe2 C4 68.16(15) . . ?
C9 Fe2 C4 154.0(2) . . ?
C7 Fe2 C4 128.2(2) . . ?
C6 Fe2 C4 108.7(2) . . ?
C2 Fe2 C4 68.55(17) . . ?
C1 Fe2 C10 162.0(2) . . ?
C9 Fe2 C10 39.1(2) . . ?
C7 Fe2 C10 67.8(2) . . ?
C6 Fe2 C10 40.3(2) . . ?
C2 Fe2 C10 124.4(2) . . ?
C4 Fe2 C10 120.80(19) . . ?
C1 Fe2 C3 68.29(16) . . ?
C9 Fe2 C3 119.7(2) . . ?
C7 Fe2 C3 164.5(3) . . ?
C6 Fe2 C3 125.6(2) . . ?
C2 Fe2 C3 40.74(17) . . ?
C4 Fe2 C3 40.32(18) . . ?
C10 Fe2 C3 107.5(2) . . ?
C1 Fe2 C8 108.90(17) . . ?
C9 Fe2 C8 39.2(2) . . ?
C7 Fe2 C8 39.9(2) . . ?
C6 Fe2 C8 67.9(2) . . ?
C2 Fe2 C8 119.4(2) . . ?
C4 Fe2 C8 165.4(2) . . ?
C10 Fe2 C8 66.5(2) . . ?
C3 Fe2 C8 153.4(2) . . ?
C1 Fe2 C5 40.93(14) . . ?
C9 Fe2 C5 164.53(19) . . ?
C7 Fe2 C5 109.91(18) . . ?
C6 Fe2 C5 121.4(2) . . ?
C2 Fe2 C5 68.91(15) . . ?
C4 Fe2 C5 40.01(16) . . ?
C10 Fe2 C5 155.44(19) . . ?
C3 Fe2 C5 67.80(16) . . ?
C8 Fe2 C5 128.52(19) . . ?
C5 C1 C2 108.3(3) . . ?
C5 C1 Se2 126.1(3) . . ?
C2 C1 Se2 125.6(3) . . ?
C5 C1 Fe2 70.45(19) . . ?
C2 C1 Fe2 69.7(2) . . ?
Se2 C1 Fe2 124.79(17) . . ?
C3 C2 C1 106.8(4) . . ?
C3 C2 Fe2 70.0(2) . . ?
C1 C2 Fe2 69.14(19) . . ?
C3 C2 H2A 126.6 . . ?
C1 C2 H2A 126.6 . . ?
Fe2 C2 H2A 126.6 . . ?
C4 C3 C2 108.4(4) . . ?
C4 C3 Fe2 69.6(2) . . ?
C2 C3 Fe2 69.2(2) . . ?
C4 C3 H3A 125.8 . . ?
C2 C3 H3A 125.8 . . ?
Fe2 C3 H3A 125.8 . . ?
C5 C4 C3 108.9(3) . . ?
C5 C4 Fe2 70.4(2) . . ?
C3 C4 Fe2 70.0(2) . . ?
C5 C4 H4A 125.5 . . ?
C3 C4 H4A 125.5 . . ?
Fe2 C4 H4A 125.5 . . ?
C4 C5 C1 107.5(3) . . ?
C4 C5 Fe2 69.6(2) . . ?
C1 C5 Fe2 68.62(19) . . ?
C4 C5 H5A 126.2 . . ?
C1 C5 H5A 126.2 . . ?
Fe2 C5 H5A 126.2 . . ?
C10 C6 C7 106.3(5) . . ?
C10 C6 Fe2 70.3(3) . . ?
C7 C6 Fe2 69.3(3) . . ?
C10 C6 H6A 126.8 . . ?
C7 C6 H6A 126.8 . . ?
Fe2 C6 H6A 126.8 . . ?
C8 C7 C6 107.2(5) . . ?
C8 C7 Fe2 70.7(3) . . ?
C6 C7 Fe2 69.3(3) . . ?
C8 C7 H7A 126.4 . . ?
C6 C7 H7A 126.4 . . ?
Fe2 C7 H7A 126.4 . . ?
C9 C8 C7 107.9(5) . . ?
C9 C8 Fe2 69.6(3) . . ?
C7 C8 Fe2 69.4(3) . . ?
C9 C8 H8A 126.1 . . ?
C7 C8 H8A 126.1 . . ?
Fe2 C8 H8A 126.1 . . ?
C10 C9 C8 110.4(5) . . ?
C10 C9 Fe2 71.1(3) . . ?
C8 C9 Fe2 71.1(3) . . ?
C10 C9 H9A 124.8 . . ?
C8 C9 H9A 124.8 . . ?
Fe2 C9 H9A 124.8 . . ?
C9 C10 C6 108.2(5) . . ?
C9 C10 Fe2 69.9(2) . . ?
C6 C10 Fe2 69.4(3) . . ?
C9 C10 H10A 125.9 . . ?
C6 C10 H10A 125.9 . . ?
Fe2 C10 H10A 125.9 . . ?
C15 C11 C12 107.8(3) . . ?
C15 C11 Se1 129.2(3) . . ?
C12 C11 Se1 122.4(3) . . ?
C15 C11 Fe1 69.9(2) . . ?
C12 C11 Fe1 69.76(19) . . ?
Se1 C11 Fe1 132.3(2) . . ?
C11 C12 C13 107.9(4) . . ?
C11 C12 Fe1 69.6(2) . . ?
C13 C12 Fe1 69.6(2) . . ?
C11 C12 H12A 126.1 . . ?
C13 C12 H12A 126.1 . . ?
Fe1 C12 H12A 126.1 . . ?
C14 C13 C12 107.5(4) . . ?
C14 C13 Fe1 69.5(2) . . ?
C12 C13 Fe1 69.5(2) . . ?
C14 C13 H13A 126.2 . . ?
C12 C13 H13A 126.2 . . ?
Fe1 C13 H13A 126.2 . . ?
C15 C14 C13 108.5(4) . . ?
C15 C14 Fe1 70.1(2) . . ?
C13 C14 Fe1 69.9(2) . . ?
C15 C14 H14A 125.8 . . ?
C13 C14 H14A 125.8 . . ?
Fe1 C14 H14A 125.8 . . ?
C14 C15 C11 108.3(4) . . ?
C14 C15 Fe1 69.5(2) . . ?
C11 C15 Fe1 69.6(2) . . ?
C14 C15 H15A 125.8 . . ?
C11 C15 H15A 125.8 . . ?
Fe1 C15 H15A 125.8 . . ?
C20 C16 C17 106.5(5) . . ?
C20 C16 Fe1 69.7(3) . . ?
C17 C16 Fe1 70.1(3) . . ?
C20 C16 H16A 126.7 . . ?
C17 C16 H16A 126.7 . . ?
Fe1 C16 H16A 126.7 . . ?
C18 C17 C16 108.2(4) . . ?
C18 C17 Fe1 70.5(3) . . ?
C16 C17 Fe1 69.6(3) . . ?
C18 C17 H17A 125.9 . . ?
C16 C17 H17A 125.9 . . ?
Fe1 C17 H17A 125.9 . . ?
C19 C18 C17 109.0(5) . . ?
C19 C18 Fe1 70.0(3) . . ?
C17 C18 Fe1 70.4(3) . . ?
C19 C18 H18A 125.5 . . ?
C17 C18 H18A 125.5 . . ?
Fe1 C18 H18A 125.5 . . ?
C18 C19 C20 108.4(5) . . ?
C18 C19 Fe1 70.8(3) . . ?
C20 C19 Fe1 70.0(3) . . ?
C18 C19 H19A 125.8 . . ?
C20 C19 H19A 125.8 . . ?
Fe1 C19 H19A 125.8 . . ?
C19 C20 C16 107.8(4) . . ?
C19 C20 Fe1 70.1(3) . . ?
C16 C20 Fe1 69.9(3) . . ?
C19 C20 H20A 126.1 . . ?
C16 C20 H20A 126.1 . . ?
Fe1 C20 H20A 126.1 . . ?
C22 C21 Se2 113.3(2) . . ?
C22 C21 H21A 108.9 . . ?
Se2 C21 H21A 108.9 . . ?
C22 C21 H21B 108.9 . . ?
Se2 C21 H21B 108.9 . . ?
H21A C21 H21B 107.7 . . ?
C23 C22 C21 110.9(3) . . ?
C23 C22 C24 109.6(3) . . ?
C21 C22 C24 110.2(3) . . ?
C23 C22 H22A 108.7 . . ?
C21 C22 H22A 108.7 . . ?
C24 C22 H22A 108.7 . . ?
C22 C23 Se1 114.8(3) . . ?
C22 C23 H23A 108.6 . . ?
Se1 C23 H23A 108.6 . . ?
C22 C23 H23B 108.6 . . ?
Se1 C23 H23B 108.6 . . ?
H23A C23 H23B 107.5 . . ?
C25 C24 C22 115.4(3) . . ?
C25 C24 H24A 108.4 . . ?
C22 C24 H24A 108.4 . . ?
C25 C24 H24B 108.4 . . ?
C22 C24 H24B 108.4 . . ?
H24A C24 H24B 107.5 . . ?
C26 C25 C38 119.3(3) . . ?
C26 C25 C24 121.7(3) . . ?
C38 C25 C24 119.0(3) . . ?
C25 C26 C27 123.5(3) . . ?
C25 C26 C31 120.0(3) . . ?
C27 C26 C31 116.5(3) . . ?
C28 C27 C26 121.9(4) . . ?
C28 C27 H27A 119.0 . . ?
C26 C27 H27A 119.0 . . ?
C27 C28 C29 121.5(4) . . ?
C27 C28 H28A 119.3 . . ?
C29 C28 H28A 119.3 . . ?
C30 C29 C28 118.9(4) . . ?
C30 C29 H29A 120.5 . . ?
C28 C29 H29A 120.5 . . ?
C29 C30 C31 121.8(4) . . ?
C29 C30 H30A 119.1 . . ?
C31 C30 H30A 119.1 . . ?
C32 C31 C30 121.6(3) . . ?
C32 C31 C26 119.0(3) . . ?
C30 C31 C26 119.3(3) . . ?
C33 C32 C31 122.5(3) . . ?
C33 C32 H32A 118.8 . . ?
C31 C32 H32A 118.8 . . ?
C32 C33 C38 118.7(3) . . ?
C32 C33 C34 121.4(4) . . ?
C38 C33 C34 119.9(4) . . ?
C35 C34 C33 120.7(4) . . ?
C35 C34 H34A 119.7 . . ?
C33 C34 H34A 119.7 . . ?
C34 C35 C36 120.3(4) . . ?
C34 C35 H35A 119.9 . . ?
C36 C35 H35A 119.9 . . ?
C37 C36 C35 121.4(4) . . ?
C37 C36 H36A 119.3 . . ?
C35 C36 H36A 119.3 . . ?
C36 C37 C38 121.0(4) . . ?
C36 C37 H37A 119.5 . . ?
C38 C37 H37A 119.5 . . ?
C25 C38 C33 120.4(3) . . ?
C25 C38 C37 122.9(3) . . ?
C33 C38 C37 116.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C21 Se2 C1 C5 -100.3(3) . . . . ?
C21 Se2 C1 C2 80.8(3) . . . . ?
C21 Se2 C1 Fe2 169.6(2) . . . . ?
C9 Fe2 C1 C5 -167.7(3) . . . . ?
C7 Fe2 C1 C5 -85.3(3) . . . . ?
C6 Fe2 C1 C5 -49.7(6) . . . . ?
C2 Fe2 C1 C5 119.1(3) . . . . ?
C4 Fe2 C1 C5 37.1(2) . . . . ?
C10 Fe2 C1 C5 160.6(6) . . . . ?
C3 Fe2 C1 C5 80.7(2) . . . . ?
C8 Fe2 C1 C5 -127.6(3) . . . . ?
C9 Fe2 C1 C2 73.2(3) . . . . ?
C7 Fe2 C1 C2 155.6(3) . . . . ?
C6 Fe2 C1 C2 -168.8(5) . . . . ?
C4 Fe2 C1 C2 -82.0(3) . . . . ?
C10 Fe2 C1 C2 41.5(7) . . . . ?
C3 Fe2 C1 C2 -38.4(2) . . . . ?
C8 Fe2 C1 C2 113.3(3) . . . . ?
C5 Fe2 C1 C2 -119.1(3) . . . . ?
C9 Fe2 C1 Se2 -46.7(3) . . . . ?
C7 Fe2 C1 Se2 35.7(3) . . . . ?
C6 Fe2 C1 Se2 71.2(6) . . . . ?
C2 Fe2 C1 Se2 -120.0(3) . . . . ?
C4 Fe2 C1 Se2 158.1(3) . . . . ?
C10 Fe2 C1 Se2 -78.4(6) . . . . ?
C3 Fe2 C1 Se2 -158.3(3) . . . . ?
C8 Fe2 C1 Se2 -6.6(3) . . . . ?
C5 Fe2 C1 Se2 121.0(3) . . . . ?
C5 C1 C2 C3 0.0(4) . . . . ?
Se2 C1 C2 C3 179.1(3) . . . . ?
Fe2 C1 C2 C3 60.2(3) . . . . ?
C5 C1 C2 Fe2 -60.2(2) . . . . ?
Se2 C1 C2 Fe2 118.9(3) . . . . ?
C1 Fe2 C2 C3 -117.9(3) . . . . ?
C9 Fe2 C2 C3 115.8(3) . . . . ?
C7 Fe2 C2 C3 -172.4(4) . . . . ?
C6 Fe2 C2 C3 47.7(7) . . . . ?
C4 Fe2 C2 C3 -37.0(3) . . . . ?
C10 Fe2 C2 C3 76.5(3) . . . . ?
C8 Fe2 C2 C3 156.7(3) . . . . ?
C5 Fe2 C2 C3 -80.0(3) . . . . ?
C9 Fe2 C2 C1 -126.3(3) . . . . ?
C7 Fe2 C2 C1 -54.5(5) . . . . ?
C6 Fe2 C2 C1 165.6(6) . . . . ?
C4 Fe2 C2 C1 80.9(2) . . . . ?
C10 Fe2 C2 C1 -165.6(2) . . . . ?
C3 Fe2 C2 C1 117.9(3) . . . . ?
C8 Fe2 C2 C1 -85.4(3) . . . . ?
C5 Fe2 C2 C1 37.9(2) . . . . ?
C1 C2 C3 C4 -0.9(4) . . . . ?
Fe2 C2 C3 C4 58.7(3) . . . . ?
C1 C2 C3 Fe2 -59.6(2) . . . . ?
C1 Fe2 C3 C4 -81.4(3) . . . . ?
C9 Fe2 C3 C4 158.0(3) . . . . ?
C7 Fe2 C3 C4 47.4(8) . . . . ?
C6 Fe2 C3 C4 76.5(3) . . . . ?
C2 Fe2 C3 C4 -120.1(4) . . . . ?
C10 Fe2 C3 C4 117.2(3) . . . . ?
C8 Fe2 C3 C4 -170.5(4) . . . . ?
C5 Fe2 C3 C4 -37.1(2) . . . . ?
C1 Fe2 C3 C2 38.7(2) . . . . ?
C9 Fe2 C3 C2 -81.9(3) . . . . ?
C7 Fe2 C3 C2 167.6(6) . . . . ?
C6 Fe2 C3 C2 -163.4(3) . . . . ?
C4 Fe2 C3 C2 120.1(4) . . . . ?
C10 Fe2 C3 C2 -122.7(3) . . . . ?
C8 Fe2 C3 C2 -50.4(5) . . . . ?
C5 Fe2 C3 C2 83.0(2) . . . . ?
C2 C3 C4 C5 1.4(5) . . . . ?
Fe2 C3 C4 C5 59.9(3) . . . . ?
C2 C3 C4 Fe2 -58.5(3) . . . . ?
C1 Fe2 C4 C5 -37.9(2) . . . . ?
C9 Fe2 C4 C5 -167.6(4) . . . . ?
C7 Fe2 C4 C5 74.8(3) . . . . ?
C6 Fe2 C4 C5 116.9(3) . . . . ?
C2 Fe2 C4 C5 -82.3(2) . . . . ?
C10 Fe2 C4 C5 159.5(3) . . . . ?
C3 Fe2 C4 C5 -119.7(3) . . . . ?
C8 Fe2 C4 C5 43.2(8) . . . . ?
C1 Fe2 C4 C3 81.7(3) . . . . ?
C9 Fe2 C4 C3 -47.9(5) . . . . ?
C7 Fe2 C4 C3 -165.5(3) . . . . ?
C6 Fe2 C4 C3 -123.4(3) . . . . ?
C2 Fe2 C4 C3 37.3(2) . . . . ?
C10 Fe2 C4 C3 -80.8(3) . . . . ?
C8 Fe2 C4 C3 162.9(7) . . . . ?
C5 Fe2 C4 C3 119.7(3) . . . . ?
C3 C4 C5 C1 -1.4(4) . . . . ?
Fe2 C4 C5 C1 58.3(2) . . . . ?
C3 C4 C5 Fe2 -59.7(3) . . . . ?
C2 C1 C5 C4 0.8(4) . . . . ?
Se2 C1 C5 C4 -178.3(2) . . . . ?
Fe2 C1 C5 C4 -58.9(3) . . . . ?
C2 C1 C5 Fe2 59.7(2) . . . . ?
Se2 C1 C5 Fe2 -119.4(3) . . . . ?
C1 Fe2 C5 C4 119.4(3) . . . . ?
C9 Fe2 C5 C4 159.3(7) . . . . ?
C7 Fe2 C5 C4 -126.2(3) . . . . ?
C6 Fe2 C5 C4 -81.7(3) . . . . ?
C2 Fe2 C5 C4 81.4(2) . . . . ?
C10 Fe2 C5 C4 -46.3(5) . . . . ?
C3 Fe2 C5 C4 37.4(2) . . . . ?
C8 Fe2 C5 C4 -167.2(3) . . . . ?
C9 Fe2 C5 C1 39.9(8) . . . . ?
C7 Fe2 C5 C1 114.4(3) . . . . ?
C6 Fe2 C5 C1 158.9(3) . . . . ?
C2 Fe2 C5 C1 -38.0(2) . . . . ?
C4 Fe2 C5 C1 -119.4(3) . . . . ?
C10 Fe2 C5 C1 -165.7(4) . . . . ?
C3 Fe2 C5 C1 -82.0(2) . . . . ?
C8 Fe2 C5 C1 73.4(3) . . . . ?
C1 Fe2 C6 C10 -166.0(4) . . . . ?
C9 Fe2 C6 C10 -36.6(3) . . . . ?
C7 Fe2 C6 C10 -117.0(5) . . . . ?
C2 Fe2 C6 C10 38.0(8) . . . . ?
C4 Fe2 C6 C10 115.9(3) . . . . ?
C3 Fe2 C6 C10 74.3(4) . . . . ?
C8 Fe2 C6 C10 -79.2(3) . . . . ?
C5 Fe2 C6 C10 158.1(3) . . . . ?
C1 Fe2 C6 C7 -49.1(6) . . . . ?
C9 Fe2 C6 C7 80.4(4) . . . . ?
C2 Fe2 C6 C7 154.9(6) . . . . ?
C4 Fe2 C6 C7 -127.1(3) . . . . ?
C10 Fe2 C6 C7 117.0(5) . . . . ?
C3 Fe2 C6 C7 -168.7(3) . . . . ?
C8 Fe2 C6 C7 37.8(3) . . . . ?
C5 Fe2 C6 C7 -84.9(4) . . . . ?
C10 C6 C7 C8 0.1(5) . . . . ?
Fe2 C6 C7 C8 -60.8(3) . . . . ?
C10 C6 C7 Fe2 60.9(3) . . . . ?
C1 Fe2 C7 C8 -82.8(3) . . . . ?
C9 Fe2 C7 C8 36.9(3) . . . . ?
C6 Fe2 C7 C8 117.9(4) . . . . ?
C2 Fe2 C7 C8 -44.3(6) . . . . ?
C4 Fe2 C7 C8 -168.1(3) . . . . ?
C10 Fe2 C7 C8 79.4(3) . . . . ?
C3 Fe2 C7 C8 154.6(6) . . . . ?
C5 Fe2 C7 C8 -126.8(3) . . . . ?
C1 Fe2 C7 C6 159.2(3) . . . . ?
C9 Fe2 C7 C6 -81.0(4) . . . . ?
C2 Fe2 C7 C6 -162.2(4) . . . . ?
C4 Fe2 C7 C6 74.0(4) . . . . ?
C10 Fe2 C7 C6 -38.5(3) . . . . ?
C3 Fe2 C7 C6 36.7(8) . . . . ?
C8 Fe2 C7 C6 -117.9(4) . . . . ?
C5 Fe2 C7 C6 115.3(3) . . . . ?
C6 C7 C8 C9 0.7(5) . . . . ?
Fe2 C7 C8 C9 -59.2(3) . . . . ?
C6 C7 C8 Fe2 60.0(3) . . . . ?
C1 Fe2 C8 C9 -125.0(3) . . . . ?
C7 Fe2 C8 C9 119.3(5) . . . . ?
C6 Fe2 C8 C9 80.2(4) . . . . ?
C2 Fe2 C8 C9 -81.1(3) . . . . ?
C4 Fe2 C8 C9 159.2(7) . . . . ?
C10 Fe2 C8 C9 36.3(3) . . . . ?
C3 Fe2 C8 C9 -45.9(6) . . . . ?
C5 Fe2 C8 C9 -166.6(3) . . . . ?
C1 Fe2 C8 C7 115.7(3) . . . . ?
C9 Fe2 C8 C7 -119.3(5) . . . . ?
C6 Fe2 C8 C7 -39.1(3) . . . . ?
C2 Fe2 C8 C7 159.6(3) . . . . ?
C4 Fe2 C8 C7 39.9(9) . . . . ?
C10 Fe2 C8 C7 -82.9(3) . . . . ?
C3 Fe2 C8 C7 -165.2(4) . . . . ?
C5 Fe2 C8 C7 74.2(4) . . . . ?
C7 C8 C9 C10 -1.4(5) . . . . ?
Fe2 C8 C9 C10 -60.5(3) . . . . ?
C7 C8 C9 Fe2 59.1(3) . . . . ?
C1 Fe2 C9 C10 -165.1(3) . . . . ?
C7 Fe2 C9 C10 82.9(4) . . . . ?
C6 Fe2 C9 C10 37.7(4) . . . . ?
C2 Fe2 C9 C10 -123.9(3) . . . . ?
C4 Fe2 C9 C10 -47.8(6) . . . . ?
C3 Fe2 C9 C10 -81.3(4) . . . . ?
C8 Fe2 C9 C10 120.4(5) . . . . ?
C5 Fe2 C9 C10 163.4(6) . . . . ?
C1 Fe2 C9 C8 74.5(4) . . . . ?
C7 Fe2 C9 C8 -37.6(3) . . . . ?
C6 Fe2 C9 C8 -82.8(4) . . . . ?
C2 Fe2 C9 C8 115.7(3) . . . . ?
C4 Fe2 C9 C8 -168.2(4) . . . . ?
C10 Fe2 C9 C8 -120.4(5) . . . . ?
C3 Fe2 C9 C8 158.2(3) . . . . ?
C5 Fe2 C9 C8 43.0(8) . . . . ?
C8 C9 C10 C6 1.5(5) . . . . ?
Fe2 C9 C10 C6 -59.0(3) . . . . ?
C8 C9 C10 Fe2 60.5(3) . . . . ?
C7 C6 C10 C9 -0.9(5) . . . . ?
Fe2 C6 C10 C9 59.3(3) . . . . ?
C7 C6 C10 Fe2 -60.3(3) . . . . ?
C1 Fe2 C10 C9 42.1(8) . . . . ?
C7 Fe2 C10 C9 -80.0(4) . . . . ?
C6 Fe2 C10 C9 -119.5(5) . . . . ?
C2 Fe2 C10 C9 74.0(4) . . . . ?
C4 Fe2 C10 C9 157.8(3) . . . . ?
C3 Fe2 C10 C9 115.7(3) . . . . ?
C8 Fe2 C10 C9 -36.5(3) . . . . ?
C5 Fe2 C10 C9 -169.4(4) . . . . ?
C1 Fe2 C10 C6 161.6(5) . . . . ?
C9 Fe2 C10 C6 119.5(5) . . . . ?
C7 Fe2 C10 C6 39.5(4) . . . . ?
C2 Fe2 C10 C6 -166.5(3) . . . . ?
C4 Fe2 C10 C6 -82.7(4) . . . . ?
C3 Fe2 C10 C6 -124.8(3) . . . . ?
C8 Fe2 C10 C6 83.0(4) . . . . ?
C5 Fe2 C10 C6 -49.9(6) . . . . ?
C23 Se1 C11 C15 -48.1(4) . . . . ?
C23 Se1 C11 C12 141.5(3) . . . . ?
C23 Se1 C11 Fe1 50.1(3) . . . . ?
C20 Fe1 C11 C15 121.9(3) . . . . ?
C19 Fe1 C11 C15 79.4(3) . . . . ?
C16 Fe1 C11 C15 164.8(3) . . . . ?
C17 Fe1 C11 C15 -158.8(5) . . . . ?
C18 Fe1 C11 C15 43.9(6) . . . . ?
C14 Fe1 C11 C15 -37.2(3) . . . . ?
C12 Fe1 C11 C15 -118.9(3) . . . . ?
C13 Fe1 C11 C15 -81.0(3) . . . . ?
C20 Fe1 C11 C12 -119.2(3) . . . . ?
C19 Fe1 C11 C12 -161.8(3) . . . . ?
C16 Fe1 C11 C12 -76.3(3) . . . . ?
C17 Fe1 C11 C12 -39.9(6) . . . . ?
C18 Fe1 C11 C12 162.8(5) . . . . ?
C14 Fe1 C11 C12 81.7(3) . . . . ?
C13 Fe1 C11 C12 37.9(3) . . . . ?
C15 Fe1 C11 C12 118.9(3) . . . . ?
C20 Fe1 C11 Se1 -3.3(4) . . . . ?
C19 Fe1 C11 Se1 -45.9(4) . . . . ?
C16 Fe1 C11 Se1 39.6(4) . . . . ?
C17 Fe1 C11 Se1 76.0(6) . . . . ?
C18 Fe1 C11 Se1 -81.3(6) . . . . ?
C14 Fe1 C11 Se1 -162.5(3) . . . . ?
C12 Fe1 C11 Se1 115.9(4) . . . . ?
C13 Fe1 C11 Se1 153.7(3) . . . . ?
C15 Fe1 C11 Se1 -125.3(4) . . . . ?
C15 C11 C12 C13 0.5(4) . . . . ?
Se1 C11 C12 C13 172.7(3) . . . . ?
Fe1 C11 C12 C13 -59.2(3) . . . . ?
C15 C11 C12 Fe1 59.8(3) . . . . ?
Se1 C11 C12 Fe1 -128.0(3) . . . . ?
C20 Fe1 C12 C11 81.9(3) . . . . ?
C19 Fe1 C12 C11 49.0(6) . . . . ?
C16 Fe1 C12 C11 123.9(3) . . . . ?
C17 Fe1 C12 C11 165.9(3) . . . . ?
C18 Fe1 C12 C11 -162.1(5) . . . . ?
C14 Fe1 C12 C11 -81.4(3) . . . . ?
C13 Fe1 C12 C11 -119.2(4) . . . . ?
C15 Fe1 C12 C11 -37.8(2) . . . . ?
C20 Fe1 C12 C13 -158.9(3) . . . . ?
C19 Fe1 C12 C13 168.3(5) . . . . ?
C16 Fe1 C12 C13 -116.9(3) . . . . ?
C17 Fe1 C12 C13 -74.9(3) . . . . ?
C18 Fe1 C12 C13 -42.9(6) . . . . ?
C14 Fe1 C12 C13 37.8(3) . . . . ?
C11 Fe1 C12 C13 119.2(4) . . . . ?
C15 Fe1 C12 C13 81.4(3) . . . . ?
C11 C12 C13 C14 -0.1(4) . . . . ?
Fe1 C12 C13 C14 -59.4(3) . . . . ?
C11 C12 C13 Fe1 59.2(3) . . . . ?
C20 Fe1 C13 C14 173.3(4) . . . . ?
C19 Fe1 C13 C14 -50.4(6) . . . . ?
C16 Fe1 C13 C14 -158.8(3) . . . . ?
C17 Fe1 C13 C14 -117.5(3) . . . . ?
C18 Fe1 C13 C14 -77.8(3) . . . . ?
C11 Fe1 C13 C14 81.2(3) . . . . ?
C12 Fe1 C13 C14 118.8(4) . . . . ?
C15 Fe1 C13 C14 37.4(2) . . . . ?
C20 Fe1 C13 C12 54.5(6) . . . . ?
C19 Fe1 C13 C12 -169.2(5) . . . . ?
C16 Fe1 C13 C12 82.3(3) . . . . ?
C17 Fe1 C13 C12 123.7(3) . . . . ?
C18 Fe1 C13 C12 163.3(3) . . . . ?
C14 Fe1 C13 C12 -118.8(4) . . . . ?
C11 Fe1 C13 C12 -37.7(2) . . . . ?
C15 Fe1 C13 C12 -81.4(3) . . . . ?
C12 C13 C14 C15 -0.4(4) . . . . ?
Fe1 C13 C14 C15 -59.8(3) . . . . ?
C12 C13 C14 Fe1 59.4(3) . . . . ?
C20 Fe1 C14 C15 -53.3(6) . . . . ?
C19 Fe1 C14 C15 -80.6(3) . . . . ?
C16 Fe1 C14 C15 168.9(4) . . . . ?
C17 Fe1 C14 C15 -160.6(3) . . . . ?
C18 Fe1 C14 C15 -120.2(3) . . . . ?
C11 Fe1 C14 C15 37.4(2) . . . . ?
C12 Fe1 C14 C15 81.3(2) . . . . ?
C13 Fe1 C14 C15 119.4(4) . . . . ?
C20 Fe1 C14 C13 -172.7(5) . . . . ?
C19 Fe1 C14 C13 160.0(3) . . . . ?
C16 Fe1 C14 C13 49.5(5) . . . . ?
C17 Fe1 C14 C13 80.0(3) . . . . ?
C18 Fe1 C14 C13 120.4(3) . . . . ?
C11 Fe1 C14 C13 -82.0(2) . . . . ?
C12 Fe1 C14 C13 -38.1(2) . . . . ?
C15 Fe1 C14 C13 -119.4(4) . . . . ?
C13 C14 C15 C11 0.7(4) . . . . ?
Fe1 C14 C15 C11 -58.9(3) . . . . ?
C13 C14 C15 Fe1 59.6(3) . . . . ?
C12 C11 C15 C14 -0.8(4) . . . . ?
Se1 C11 C15 C14 -172.3(3) . . . . ?
Fe1 C11 C15 C14 58.9(3) . . . . ?
C12 C11 C15 Fe1 -59.7(3) . . . . ?
Se1 C11 C15 Fe1 128.8(3) . . . . ?
C20 Fe1 C15 C14 160.7(3) . . . . ?
C19 Fe1 C15 C14 119.3(3) . . . . ?
C16 Fe1 C15 C14 -164.9(6) . . . . ?
C17 Fe1 C15 C14 44.2(5) . . . . ?
C18 Fe1 C15 C14 77.8(3) . . . . ?
C11 Fe1 C15 C14 -119.8(4) . . . . ?
C12 Fe1 C15 C14 -81.9(3) . . . . ?
C13 Fe1 C15 C14 -37.6(3) . . . . ?
C20 Fe1 C15 C11 -79.5(3) . . . . ?
C19 Fe1 C15 C11 -120.9(3) . . . . ?
C16 Fe1 C15 C11 -45.1(7) . . . . ?
C17 Fe1 C15 C11 164.0(4) . . . . ?
C18 Fe1 C15 C11 -162.4(3) . . . . ?
C14 Fe1 C15 C11 119.8(4) . . . . ?
C12 Fe1 C15 C11 37.9(2) . . . . ?
C13 Fe1 C15 C11 82.2(3) . . . . ?
C19 Fe1 C16 C20 37.6(3) . . . . ?
C17 Fe1 C16 C20 117.2(4) . . . . ?
C18 Fe1 C16 C20 80.3(3) . . . . ?
C14 Fe1 C16 C20 159.8(4) . . . . ?
C11 Fe1 C16 C20 -79.5(3) . . . . ?
C12 Fe1 C16 C20 -121.5(3) . . . . ?
C13 Fe1 C16 C20 -164.7(3) . . . . ?
C15 Fe1 C16 C20 -44.9(7) . . . . ?
C20 Fe1 C16 C17 -117.2(4) . . . . ?
C19 Fe1 C16 C17 -79.5(3) . . . . ?
C18 Fe1 C16 C17 -36.8(3) . . . . ?
C14 Fe1 C16 C17 42.6(6) . . . . ?
C11 Fe1 C16 C17 163.3(3) . . . . ?
C12 Fe1 C16 C17 121.3(3) . . . . ?
C13 Fe1 C16 C17 78.1(3) . . . . ?
C15 Fe1 C16 C17 -162.0(5) . . . . ?
C20 C16 C17 C18 -0.3(5) . . . . ?
Fe1 C16 C17 C18 60.2(3) . . . . ?
C20 C16 C17 Fe1 -60.5(3) . . . . ?
C20 Fe1 C17 C18 -80.4(4) . . . . ?
C19 Fe1 C17 C18 -36.8(3) . . . . ?
C16 Fe1 C17 C18 -119.1(4) . . . . ?
C14 Fe1 C17 C18 79.4(3) . . . . ?
C11 Fe1 C17 C18 -167.0(5) . . . . ?
C12 Fe1 C17 C18 162.6(3) . . . . ?
C13 Fe1 C17 C18 121.4(3) . . . . ?
C15 Fe1 C17 C18 48.0(5) . . . . ?
C20 Fe1 C17 C16 38.7(3) . . . . ?
C19 Fe1 C17 C16 82.3(3) . . . . ?
C18 Fe1 C17 C16 119.1(4) . . . . ?
C14 Fe1 C17 C16 -161.5(3) . . . . ?
C11 Fe1 C17 C16 -47.9(7) . . . . ?
C12 Fe1 C17 C16 -78.3(3) . . . . ?
C13 Fe1 C17 C16 -119.5(3) . . . . ?
C15 Fe1 C17 C16 167.0(4) . . . . ?
C16 C17 C18 C19 -0.1(5) . . . . ?
Fe1 C17 C18 C19 59.5(3) . . . . ?
C16 C17 C18 Fe1 -59.6(3) . . . . ?
C20 Fe1 C18 C19 -37.8(3) . . . . ?
C16 Fe1 C18 C19 -81.9(4) . . . . ?
C17 Fe1 C18 C19 -119.9(5) . . . . ?
C14 Fe1 C18 C19 122.7(3) . . . . ?
C11 Fe1 C18 C19 49.1(6) . . . . ?
C12 Fe1 C18 C19 -163.8(5) . . . . ?
C13 Fe1 C18 C19 164.3(3) . . . . ?
C15 Fe1 C18 C19 81.3(4) . . . . ?
C20 Fe1 C18 C17 82.1(4) . . . . ?
C19 Fe1 C18 C17 119.9(5) . . . . ?
C16 Fe1 C18 C17 38.0(3) . . . . ?
C14 Fe1 C18 C17 -117.4(3) . . . . ?
C11 Fe1 C18 C17 168.9(4) . . . . ?
C12 Fe1 C18 C17 -43.9(7) . . . . ?
C13 Fe1 C18 C17 -75.8(3) . . . . ?
C15 Fe1 C18 C17 -158.8(3) . . . . ?
C17 C18 C19 C20 0.4(5) . . . . ?
Fe1 C18 C19 C20 60.2(3) . . . . ?
C17 C18 C19 Fe1 -59.7(3) . . . . ?
C20 Fe1 C19 C18 118.8(4) . . . . ?
C16 Fe1 C19 C18 80.8(4) . . . . ?
C17 Fe1 C19 C18 36.7(3) . . . . ?
C14 Fe1 C19 C18 -75.0(3) . . . . ?
C11 Fe1 C19 C18 -160.2(3) . . . . ?
C12 Fe1 C19 C18 163.1(5) . . . . ?
C13 Fe1 C19 C18 -38.0(7) . . . . ?
C15 Fe1 C19 C18 -117.6(3) . . . . ?
C16 Fe1 C19 C20 -38.1(3) . . . . ?
C17 Fe1 C19 C20 -82.1(3) . . . . ?
C18 Fe1 C19 C20 -118.8(4) . . . . ?
C14 Fe1 C19 C20 166.2(3) . . . . ?
C11 Fe1 C19 C20 80.9(3) . . . . ?
C12 Fe1 C19 C20 44.2(7) . . . . ?
C13 Fe1 C19 C20 -156.9(5) . . . . ?
C15 Fe1 C19 C20 123.6(3) . . . . ?
C18 C19 C20 C16 -0.7(5) . . . . ?
Fe1 C19 C20 C16 60.0(3) . . . . ?
C18 C19 C20 Fe1 -60.7(3) . . . . ?
C17 C16 C20 C19 0.6(5) . . . . ?
Fe1 C16 C20 C19 -60.2(3) . . . . ?
C17 C16 C20 Fe1 60.8(3) . . . . ?
C16 Fe1 C20 C19 118.6(4) . . . . ?
C17 Fe1 C20 C19 79.9(3) . . . . ?
C18 Fe1 C20 C19 37.1(3) . . . . ?
C14 Fe1 C20 C19 -36.6(7) . . . . ?
C11 Fe1 C20 C19 -119.7(3) . . . . ?
C12 Fe1 C20 C19 -163.3(3) . . . . ?
C13 Fe1 C20 C19 156.5(5) . . . . ?
C15 Fe1 C20 C19 -76.6(3) . . . . ?
C19 Fe1 C20 C16 -118.6(4) . . . . ?
C17 Fe1 C20 C16 -38.7(3) . . . . ?
C18 Fe1 C20 C16 -81.4(3) . . . . ?
C14 Fe1 C20 C16 -155.2(5) . . . . ?
C11 Fe1 C20 C16 121.8(3) . . . . ?
C12 Fe1 C20 C16 78.2(3) . . . . ?
C13 Fe1 C20 C16 37.9(6) . . . . ?
C15 Fe1 C20 C16 164.8(3) . . . . ?
C1 Se2 C21 C22 -134.5(3) . . . . ?
Se2 C21 C22 C23 64.5(4) . . . . ?
Se2 C21 C22 C24 -173.9(3) . . . . ?
C21 C22 C23 Se1 -175.1(3) . . . . ?
C24 C22 C23 Se1 63.0(4) . . . . ?
C11 Se1 C23 C22 107.4(3) . . . . ?
C23 C22 C24 C25 177.0(3) . . . . ?
C21 C22 C24 C25 54.6(4) . . . . ?
C22 C24 C25 C26 -106.0(4) . . . . ?
C22 C24 C25 C38 76.9(4) . . . . ?
C38 C25 C26 C27 175.8(3) . . . . ?
C24 C25 C26 C27 -1.3(5) . . . . ?
C38 C25 C26 C31 -3.7(5) . . . . ?
C24 C25 C26 C31 179.2(3) . . . . ?
C25 C26 C27 C28 -178.6(4) . . . . ?
C31 C26 C27 C28 0.9(5) . . . . ?
C26 C27 C28 C29 -0.8(6) . . . . ?
C27 C28 C29 C30 -0.7(6) . . . . ?
C28 C29 C30 C31 2.1(6) . . . . ?
C29 C30 C31 C32 177.1(4) . . . . ?
C29 C30 C31 C26 -2.0(6) . . . . ?
C25 C26 C31 C32 0.9(5) . . . . ?
C27 C26 C31 C32 -178.7(3) . . . . ?
C25 C26 C31 C30 180.0(3) . . . . ?
C27 C26 C31 C30 0.5(5) . . . . ?
C30 C31 C32 C33 -176.6(4) . . . . ?
C26 C31 C32 C33 2.5(5) . . . . ?
C31 C32 C33 C38 -2.8(5) . . . . ?
C31 C32 C33 C34 175.0(3) . . . . ?
C32 C33 C34 C35 -178.0(4) . . . . ?
C38 C33 C34 C35 -0.2(5) . . . . ?
C33 C34 C35 C36 -0.7(6) . . . . ?
C34 C35 C36 C37 0.9(6) . . . . ?
C35 C36 C37 C38 0.0(6) . . . . ?
C26 C25 C38 C33 3.4(5) . . . . ?
C24 C25 C38 C33 -179.4(3) . . . . ?
C26 C25 C38 C37 -175.6(3) . . . . ?
C24 C25 C38 C37 1.6(5) . . . . ?
C32 C33 C38 C25 -0.2(5) . . . . ?
C34 C33 C38 C25 -178.0(3) . . . . ?
C32 C33 C38 C37 178.9(3) . . . . ?
C34 C33 C38 C37 1.0(5) . . . . ?
C36 C37 C38 C25 178.1(3) . . . . ?
C36 C37 C38 C33 -0.9(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        28.31
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.008
_refine_diff_density_min         -0.660
_refine_diff_density_rms         0.080
####################################################################### 
# 
# 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_lyf2+cui
_database_code_depnum_ccdc_archive 'CCDC 1034753'
_audit_update_record             
;
2014-11-18 deposited with the CCDC.
2015-05-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C57.25 H48.50 Cl2.50 Cu2 Fe2 I2 Se4'
_chemical_formula_weight         1633.51

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'Pca2(1) '

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

_cell_length_a                   22.7372(13)
_cell_length_b                   7.6135(4)
_cell_length_c                   32.6719(19)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5655.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8844
_cell_measurement_theta_min      2.49
_cell_measurement_theta_max      25.87

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.918
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3146
_exptl_absorpt_coefficient_mu    5.065
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5171
_exptl_absorpt_correction_T_max  0.5588
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            36561
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_av_sigmaI/netI    0.0531
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_theta_min         1.79
_diffrn_reflns_theta_max         27.57
_reflns_number_total             11686
_reflns_number_gt                9277
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

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

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.311 0.019 0.363 103 11 ' '
2 0.811 -0.056 0.363 103 11 ' '
3 0.189 0.019 0.863 103 11 ' '
4 0.689 -0.056 0.863 103 11 ' '
_platon_squeeze_details          
;The unit cell contains 1 methylene chloride molecules which have been treated 
as a diffuse contribution to the overall scattering without specific atom 
positions by SQUEEZE/PLATON. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0615P)²+22.6678P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         11686
_refine_ls_number_parameters     617
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0758
_refine_ls_R_factor_gt           0.0575
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1383
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se4 Se 0.14201(4) 0.80835(12) 0.38026(3) 0.0402(2) Uani 1 1 d . . .
Se2 Se 0.26343(4) 0.68992(12) 0.56901(3) 0.0400(2) Uani 1 1 d . . .
I2 I 0.26766(3) 0.58545(14) 0.44368(3) 0.0775(3) Uani 1 1 d . . .
Se1 Se 0.29848(5) 1.07266(14) 0.50229(4) 0.0519(3) Uani 1 1 d U . .
I1 I 0.13385(3) 0.93236(15) 0.50574(3) 0.0835(3) Uani 1 1 d . . .
Se3 Se 0.09988(5) 0.44097(14) 0.44872(4) 0.0499(3) Uani 1 1 d U . .
Cu1 Cu 0.24128(6) 0.80320(19) 0.50075(5) 0.0565(4) Uani 1 1 d . . .
Cu2 Cu 0.15837(6) 0.70808(19) 0.45003(5) 0.0549(3) Uani 1 1 d . . .
Fe1 Fe 0.41251(6) 0.79574(17) 0.54278(5) 0.0384(3) Uani 1 1 d . . .
C4 C 0.4662(5) 0.8663(15) 0.4958(4) 0.061(4) Uani 1 1 d . . .
H4A H 0.4963 0.7932 0.4827 0.073 Uiso 1 1 calc R . .
C2 C 0.4201(5) 1.0645(13) 0.5386(4) 0.051(3) Uani 1 1 d . . .
H2A H 0.4131 1.1489 0.5607 0.061 Uiso 1 1 calc R . .
C14 C 0.2842(5) 1.1874(14) 0.6320(4) 0.051(3) Uani 1 1 d . . .
H14A H 0.3068 1.2925 0.6262 0.077 Uiso 1 1 calc R . .
H14B H 0.2433 1.2218 0.6349 0.077 Uiso 1 1 calc R . .
C13 C 0.2505(4) 0.9036(12) 0.6016(3) 0.041(2) Uani 1 1 d . . .
H13A H 0.2104 0.9420 0.5968 0.061 Uiso 1 1 calc R . .
H13B H 0.2531 0.8710 0.6303 0.061 Uiso 1 1 calc R . .
C11 C 0.2760(5) 1.1644(12) 0.5562(3) 0.047(3) Uani 1 1 d . . .
H11A H 0.2945 1.2786 0.5592 0.071 Uiso 1 1 calc R . .
H11B H 0.2339 1.1841 0.5557 0.071 Uiso 1 1 calc R . .
C12 C 0.2898(5) 1.0590(11) 0.5952(3) 0.040(2) Uani 1 1 d . . .
H12A H 0.3306 1.0177 0.5937 0.048 Uiso 1 1 calc R . .
C10 C 0.3873(5) 0.7233(14) 0.6006(3) 0.047(2) Uani 1 1 d . . .
H10A H 0.3782 0.8027 0.6234 0.056 Uiso 1 1 calc R . .
C3 C 0.4742(5) 0.9808(17) 0.5295(5) 0.065(4) Uani 1 1 d . . .
H3A H 0.5111 0.9983 0.5444 0.079 Uiso 1 1 calc R . .
C1 C 0.3779(6) 1.0014(12) 0.5109(3) 0.054(3) Uani 1 1 d U . .
C7 C 0.3783(4) 0.5505(12) 0.5428(3) 0.042(2) Uani 1 1 d . . .
H7A H 0.3612 0.4904 0.5191 0.051 Uiso 1 1 calc R . .
C6 C 0.3470(4) 0.6598(11) 0.5711(3) 0.038(2) Uani 1 1 d . . .
C8 C 0.4372(4) 0.5427(14) 0.5548(4) 0.049(3) Uani 1 1 d . . .
H8A H 0.4685 0.4774 0.5410 0.059 Uiso 1 1 calc R . .
C9 C 0.4439(5) 0.6509(17) 0.5910(4) 0.057(3) Uani 1 1 d . . .
H9A H 0.4806 0.6720 0.6059 0.069 Uiso 1 1 calc R . .
C5 C 0.4063(5) 0.8826(14) 0.4839(3) 0.049(3) Uani 1 1 d . . .
H5A H 0.3874 0.8195 0.4613 0.059 Uiso 1 1 calc R . .
Fe2 Fe -0.00951(6) 0.70205(17) 0.39654(5) 0.0424(3) Uani 1 1 d . . .
C16 C 0.3671(6) 1.0839(18) 0.6782(5) 0.069(4) Uani 1 1 d U . .
C37 C 0.0225(5) 0.7715(14) 0.3400(3) 0.047(2) Uani 1 1 d . . .
H37A H 0.0343 0.6895 0.3184 0.056 Uiso 1 1 calc R . .
C42 C 0.1203(4) 0.4270(11) 0.3580(3) 0.0341(19) Uani 1 1 d . . .
H42A H 0.0789 0.4624 0.3561 0.041 Uiso 1 1 calc R . .
C43 C 0.1579(5) 0.5897(11) 0.3499(3) 0.041(2) Uani 1 1 d . . .
H43A H 0.1549 0.6165 0.3209 0.061 Uiso 1 1 calc R . .
H43B H 0.1985 0.5576 0.3551 0.061 Uiso 1 1 calc R . .
C36 C 0.0592(4) 0.8353(11) 0.3714(3) 0.038(2) Uani 1 1 d . . .
C41 C 0.1285(5) 0.3306(13) 0.3988(3) 0.045(2) Uani 1 1 d . . .
H41A H 0.1702 0.3087 0.4023 0.068 Uiso 1 1 calc R . .
H41B H 0.1094 0.2171 0.3964 0.068 Uiso 1 1 calc R . .
C39 C -0.0329(6) 0.9525(16) 0.3804(5) 0.071(4) Uani 1 1 d . . .
H39A H -0.0666 1.0194 0.3907 0.086 Uiso 1 1 calc R . .
C15 C 0.3055(6) 1.1084(13) 0.6724(4) 0.058(3) Uani 1 1 d . . .
C38 C -0.0316(6) 0.8420(18) 0.3444(4) 0.065(4) Uani 1 1 d . . .
H38A H -0.0654 0.8171 0.3267 0.079 Uiso 1 1 calc R . .
C40 C 0.0260(5) 0.9496(12) 0.3974(4) 0.049(3) Uani 1 1 d . . .
H40A H 0.0403 1.0145 0.4213 0.059 Uiso 1 1 calc R . .
C28 C 0.2662(6) 1.0555(15) 0.7019(5) 0.065(3) Uani 1 1 d . . .
C33 C -0.0680(5) 0.6320(17) 0.4417(5) 0.068(4) Uani 1 1 d . . .
H33A H -0.1002 0.7061 0.4515 0.082 Uiso 1 1 calc R . .
C45 C 0.1226(5) 0.3610(12) 0.2812(3) 0.042(2) Uani 1 1 d . . .
C58 C 0.1690(5) 0.4228(11) 0.2561(3) 0.041(2) Uani 1 1 d . . .
C44 C 0.1319(5) 0.2924(12) 0.3240(3) 0.047(3) Uani 1 1 d . . .
H44A H 0.1721 0.2513 0.3263 0.071 Uiso 1 1 calc R . .
H44B H 0.1063 0.1922 0.3281 0.071 Uiso 1 1 calc R . .
C35 C -0.0161(4) 0.4362(13) 0.4033(4) 0.048(3) Uani 1 1 d . . .
H35A H -0.0060 0.3480 0.3825 0.057 Uiso 1 1 calc R . .
C23 C 0.2886(9) 0.9810(16) 0.7409(5) 0.077(4) Uani 1 1 d U . .
C31 C 0.0231(4) 0.5069(13) 0.4334(3) 0.042(2) Uani 1 1 d U . .
C47 C 0.0161(5) 0.317(2) 0.2900(5) 0.074(4) Uani 1 1 d . . .
H47A H 0.0228 0.2628 0.3151 0.089 Uiso 1 1 calc R . .
C46 C 0.0639(5) 0.3788(15) 0.2668(4) 0.054(3) Uani 1 1 d . . .
C32 C -0.0105(5) 0.6339(14) 0.4576(4) 0.055(3) Uani 1 1 d . . .
H32A H 0.0040 0.7044 0.4806 0.066 Uiso 1 1 calc R . .
C34 C -0.0723(5) 0.5128(17) 0.4094(5) 0.074(4) Uani 1 1 d . . .
H34A H -0.1077 0.4888 0.3932 0.089 Uiso 1 1 calc R . .
C17 C 0.4085(6) 1.149(2) 0.6497(6) 0.093(6) Uani 1 1 d . . .
H17A H 0.3946 1.2142 0.6275 0.111 Uiso 1 1 calc R . .
C22 C 0.3477(11) 0.961(2) 0.7437(7) 0.096(6) Uani 1 1 d . . .
H22A H 0.3620 0.9144 0.7681 0.115 Uiso 1 1 calc R . .
C53 C 0.1572(6) 0.5022(14) 0.2168(3) 0.053(3) Uani 1 1 d . . .
C57 C 0.2287(5) 0.4122(15) 0.2684(4) 0.055(3) Uani 1 1 d . . .
H57A H 0.2387 0.3625 0.2935 0.066 Uiso 1 1 calc R . .
C25 C 0.1930(12) 0.960(3) 0.7681(6) 0.119(8) Uani 1 1 d . . .
H25A H 0.1690 0.9382 0.7905 0.143 Uiso 1 1 calc R . .
C54 C 0.2017(6) 0.5608(15) 0.1928(4) 0.058(3) Uani 1 1 d . . .
H54A H 0.1928 0.6089 0.1674 0.070 Uiso 1 1 calc R . .
C56 C 0.2719(5) 0.4768(18) 0.2427(4) 0.064(3) Uani 1 1 d . . .
H56A H 0.3108 0.4697 0.2511 0.077 Uiso 1 1 calc R . .
C55 C 0.2601(7) 0.5510(15) 0.2051(5) 0.072(5) Uani 1 1 d . . .
H55A H 0.2902 0.5931 0.1885 0.086 Uiso 1 1 calc R . .
C52 C 0.0986(5) 0.5212(16) 0.2051(4) 0.057(3) Uani 1 1 d . . .
H52A H 0.0905 0.5747 0.1801 0.068 Uiso 1 1 calc R . .
C51 C 0.0522(6) 0.4646(18) 0.2286(5) 0.069(4) Uani 1 1 d . . .
C50 C -0.0071(7) 0.483(3) 0.2161(7) 0.110(7) Uani 1 1 d . . .
H50A H -0.0152 0.5400 0.1915 0.132 Uiso 1 1 calc R . .
C20 C 0.4493(8) 0.981(3) 0.7179(8) 0.124(10) Uani 1 1 d . . .
H20A H 0.4634 0.9328 0.7422 0.149 Uiso 1 1 calc R . .
C24 C 0.2530(12) 0.937(2) 0.7724(7) 0.107(6) Uani 1 1 d U . .
H24A H 0.2685 0.8908 0.7965 0.129 Uiso 1 1 calc R . .
C26 C 0.1665(8) 1.017(2) 0.7315(6) 0.099(6) Uani 1 1 d . . .
H26A H 0.1258 1.0186 0.7282 0.119 Uiso 1 1 calc R . .
C21 C 0.3875(9) 1.002(2) 0.7152(7) 0.098(6) Uani 1 1 d U . .
C27 C 0.2054(7) 1.0705(19) 0.6999(5) 0.081(4) Uani 1 1 d . . .
H27A H 0.1891 1.1190 0.6764 0.097 Uiso 1 1 calc R . .
C49 C -0.0521(9) 0.421(3) 0.2384(10) 0.149(12) Uani 1 1 d . . .
H49A H -0.0905 0.4333 0.2292 0.178 Uiso 1 1 calc R . .
C19 C 0.4874(10) 1.020(4) 0.6915(11) 0.161(15) Uani 1 1 d . . .
H19A H 0.5265 0.9875 0.6952 0.193 Uiso 1 1 calc R . .
C48 C -0.0407(7) 0.337(3) 0.2757(8) 0.113(8) Uani 1 1 d . . .
H48A H -0.0719 0.2940 0.2912 0.136 Uiso 1 1 calc R . .
C18 C 0.4686(8) 1.123(3) 0.6528(9) 0.143(12) Uani 1 1 d . . .
H18A H 0.4953 1.1627 0.6334 0.171 Uiso 1 1 calc R . .
Cl2 Cl 0.5999(13) 1.398(4) 0.5981(16) 0.90(5) Uani 1 1 d D . .
Cl1 Cl 0.6046(15) 1.762(4) 0.6127(13) 0.69(3) Uani 1 1 d D . .
C60 C 0.610(3) 1.604(6) 0.5756(11) 0.27(2) Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se4 C36 1.916(10) . ?
Se4 C43 1.972(9) . ?
Se4 Cu2 2.4327(19) . ?
Se2 C6 1.914(9) . ?
Se2 C13 1.967(10) . ?
Se2 Cu1 2.4436(19) . ?
I2 Cu1 2.5662(16) . ?
I2 Cu2 2.6627(15) . ?
Se1 C1 1.906(13) . ?
Se1 C11 1.962(11) . ?
Se1 Cu1 2.4296(19) . ?
I1 Cu2 2.5573(16) . ?
I1 Cu1 2.6382(15) . ?
Se3 C31 1.884(10) . ?
Se3 C41 1.947(11) . ?
Se3 Cu2 2.4302(19) . ?
Cu1 Cu2 2.6123(17) . ?
Fe1 C7 2.023(9) . ?
Fe1 C4 2.033(11) . ?
Fe1 C3 2.034(12) . ?
Fe1 C6 2.037(10) . ?
Fe1 C1 2.039(11) . ?
Fe1 C5 2.039(11) . ?
Fe1 C8 2.045(10) . ?
Fe1 C9 2.051(12) . ?
Fe1 C10 2.051(11) . ?
Fe1 C2 2.058(10) . ?
C4 C3 1.42(2) . ?
C4 C5 1.423(17) . ?
C4 H4A 0.9800 . ?
C2 C1 1.404(17) . ?
C2 C3 1.417(15) . ?
C2 H2A 0.9800 . ?
C14 C15 1.531(17) . ?
C14 C12 1.555(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C13 C12 1.498(12) . ?
C13 H13A 0.9700 . ?
C13 H13B 0.9700 . ?
C11 C12 1.538(14) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C12 H12A 0.9800 . ?
C10 C6 1.416(15) . ?
C10 C9 1.437(15) . ?
C10 H10A 0.9800 . ?
C3 H3A 0.9800 . ?
C1 C5 1.418(15) . ?
C7 C8 1.395(14) . ?
C7 C6 1.433(13) . ?
C7 H7A 0.9800 . ?
C8 C9 1.447(17) . ?
C8 H8A 0.9800 . ?
C9 H9A 0.9800 . ?
C5 H5A 0.9800 . ?
Fe2 C36 2.036(9) . ?
Fe2 C35 2.041(10) . ?
Fe2 C39 2.049(11) . ?
Fe2 C40 2.051(9) . ?
Fe2 C31 2.052(11) . ?
Fe2 C37 2.054(11) . ?
Fe2 C33 2.056(11) . ?
Fe2 C32 2.061(12) . ?
Fe2 C34 2.071(12) . ?
Fe2 C38 2.070(13) . ?
C16 C17 1.42(2) . ?
C16 C15 1.426(18) . ?
C16 C21 1.44(2) . ?
C37 C38 1.349(17) . ?
C37 C36 1.408(15) . ?
C37 H37A 0.9800 . ?
C42 C43 1.528(12) . ?
C42 C41 1.533(13) . ?
C42 C44 1.535(13) . ?
C42 H42A 0.9800 . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C36 C40 1.432(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C39 C38 1.44(2) . ?
C39 C40 1.450(18) . ?
C39 H39A 0.9800 . ?
C15 C28 1.374(19) . ?
C38 H38A 0.9800 . ?
C40 H40A 0.9800 . ?
C28 C27 1.39(2) . ?
C28 C23 1.49(2) . ?
C33 C34 1.395(19) . ?
C33 C32 1.406(19) . ?
C33 H33A 0.9800 . ?
C45 C58 1.417(15) . ?
C45 C46 1.421(16) . ?
C45 C44 1.506(15) . ?
C58 C57 1.420(16) . ?
C58 C53 1.442(15) . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?
C35 C34 1.420(15) . ?
C35 C31 1.433(15) . ?
C35 H35A 0.9800 . ?
C23 C24 1.35(3) . ?
C23 C22 1.36(3) . ?
C31 C32 1.463(14) . ?
C47 C48 1.38(2) . ?
C47 C46 1.406(18) . ?
C47 H47A 0.9300 . ?
C46 C51 1.43(2) . ?
C32 H32A 0.9800 . ?
C34 H34A 0.9800 . ?
C17 C18 1.39(2) . ?
C17 H17A 0.9300 . ?
C22 C21 1.33(3) . ?
C22 H22A 0.9300 . ?
C53 C54 1.356(16) . ?
C53 C52 1.394(16) . ?
C57 C56 1.383(17) . ?
C57 H57A 0.9300 . ?
C25 C24 1.38(3) . ?
C25 C26 1.41(3) . ?
C25 H25A 0.9300 . ?
C54 C55 1.39(2) . ?
C54 H54A 0.9300 . ?
C56 C55 1.38(2) . ?
C56 H56A 0.9300 . ?
C55 H55A 0.9300 . ?
C52 C51 1.38(2) . ?
C52 H52A 0.9300 . ?
C51 C50 1.416(19) . ?
C50 C49 1.34(3) . ?
C50 H50A 0.9300 . ?
C20 C19 1.26(4) . ?
C20 C21 1.42(2) . ?
C20 H20A 0.9300 . ?
C24 H24A 0.9300 . ?
C26 C27 1.42(2) . ?
C26 H26A 0.9300 . ?
C27 H27A 0.9300 . ?
C49 C48 1.40(3) . ?
C49 H49A 0.9300 . ?
C19 C18 1.55(4) . ?
C19 H19A 0.9300 . ?
C48 H48A 0.9300 . ?
C18 H18A 0.9300 . ?
Cl2 C60 1.75(2) . ?
Cl1 C60 1.71(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C36 Se4 C43 101.2(4) . . ?
C36 Se4 Cu2 109.0(3) . . ?
C43 Se4 Cu2 100.3(3) . . ?
C6 Se2 C13 103.2(4) . . ?
C6 Se2 Cu1 106.2(3) . . ?
C13 Se2 Cu1 99.9(3) . . ?
Cu1 I2 Cu2 59.91(4) . . ?
C1 Se1 C11 102.5(5) . . ?
C1 Se1 Cu1 105.6(3) . . ?
C11 Se1 Cu1 100.4(3) . . ?
Cu2 I1 Cu1 60.35(4) . . ?
C31 Se3 C41 101.6(5) . . ?
C31 Se3 Cu2 106.8(3) . . ?
C41 Se3 Cu2 101.1(3) . . ?
Se1 Cu1 Se2 99.72(6) . . ?
Se1 Cu1 I2 115.81(7) . . ?
Se2 Cu1 I2 112.76(6) . . ?
Se1 Cu1 Cu2 129.31(8) . . ?
Se2 Cu1 Cu2 129.04(7) . . ?
I2 Cu1 Cu2 61.88(4) . . ?
Se1 Cu1 I1 100.35(6) . . ?
Se2 Cu1 I1 105.43(6) . . ?
I2 Cu1 I1 120.14(6) . . ?
Cu2 Cu1 I1 58.29(4) . . ?
Se3 Cu2 Se4 99.34(6) . . ?
Se3 Cu2 I1 116.87(7) . . ?
Se4 Cu2 I1 115.09(7) . . ?
Se3 Cu2 Cu1 129.65(7) . . ?
Se4 Cu2 Cu1 128.16(7) . . ?
I1 Cu2 Cu1 61.36(4) . . ?
Se3 Cu2 I2 102.47(6) . . ?
Se4 Cu2 I2 100.35(6) . . ?
I1 Cu2 I2 119.54(6) . . ?
Cu1 Cu2 I2 58.21(4) . . ?
C7 Fe1 C4 118.4(4) . . ?
C7 Fe1 C3 154.8(5) . . ?
C4 Fe1 C3 40.8(5) . . ?
C7 Fe1 C6 41.3(4) . . ?
C4 Fe1 C6 156.4(5) . . ?
C3 Fe1 C6 162.4(5) . . ?
C7 Fe1 C1 124.1(5) . . ?
C4 Fe1 C1 69.1(5) . . ?
C3 Fe1 C1 68.0(5) . . ?
C6 Fe1 C1 109.9(4) . . ?
C7 Fe1 C5 105.9(5) . . ?
C4 Fe1 C5 40.9(5) . . ?
C3 Fe1 C5 67.8(5) . . ?
C6 Fe1 C5 122.8(4) . . ?
C1 Fe1 C5 40.7(4) . . ?
C7 Fe1 C8 40.1(4) . . ?
C4 Fe1 C8 103.3(5) . . ?
C3 Fe1 C8 120.3(4) . . ?
C6 Fe1 C8 68.5(4) . . ?
C1 Fe1 C8 158.1(5) . . ?
C5 Fe1 C8 120.4(5) . . ?
C7 Fe1 C9 68.7(5) . . ?
C4 Fe1 C9 120.8(5) . . ?
C3 Fe1 C9 107.2(5) . . ?
C6 Fe1 C9 68.5(4) . . ?
C1 Fe1 C9 160.1(5) . . ?
C5 Fe1 C9 157.4(5) . . ?
C8 Fe1 C9 41.4(5) . . ?
C7 Fe1 C10 69.1(4) . . ?
C4 Fe1 C10 159.2(5) . . ?
C3 Fe1 C10 125.1(6) . . ?
C6 Fe1 C10 40.5(4) . . ?
C1 Fe1 C10 124.7(4) . . ?
C5 Fe1 C10 159.6(4) . . ?
C8 Fe1 C10 69.2(4) . . ?
C9 Fe1 C10 41.0(4) . . ?
C7 Fe1 C2 161.8(4) . . ?
C4 Fe1 C2 68.7(4) . . ?
C3 Fe1 C2 40.5(4) . . ?
C6 Fe1 C2 126.6(4) . . ?
C1 Fe1 C2 40.1(5) . . ?
C5 Fe1 C2 67.7(5) . . ?
C8 Fe1 C2 157.9(5) . . ?
C9 Fe1 C2 123.8(5) . . ?
C10 Fe1 C2 110.6(5) . . ?
C3 C4 C5 106.4(9) . . ?
C3 C4 Fe1 69.7(7) . . ?
C5 C4 Fe1 69.8(6) . . ?
C3 C4 H4A 126.8 . . ?
C5 C4 H4A 126.8 . . ?
Fe1 C4 H4A 126.8 . . ?
C1 C2 C3 107.7(11) . . ?
C1 C2 Fe1 69.2(6) . . ?
C3 C2 Fe1 68.9(6) . . ?
C1 C2 H2A 126.1 . . ?
C3 C2 H2A 126.1 . . ?
Fe1 C2 H2A 126.1 . . ?
C15 C14 C12 113.2(8) . . ?
C15 C14 H14A 108.9 . . ?
C12 C14 H14A 108.9 . . ?
C15 C14 H14B 108.9 . . ?
C12 C14 H14B 108.9 . . ?
H14A C14 H14B 107.7 . . ?
C12 C13 Se2 119.2(7) . . ?
C12 C13 H13A 107.5 . . ?
Se2 C13 H13A 107.5 . . ?
C12 C13 H13B 107.5 . . ?
Se2 C13 H13B 107.5 . . ?
H13A C13 H13B 107.0 . . ?
C12 C11 Se1 120.3(6) . . ?
C12 C11 H11A 107.2 . . ?
Se1 C11 H11A 107.2 . . ?
C12 C11 H11B 107.2 . . ?
Se1 C11 H11B 107.2 . . ?
H11A C11 H11B 106.9 . . ?
C13 C12 C11 114.0(9) . . ?
C13 C12 C14 109.8(8) . . ?
C11 C12 C14 107.2(7) . . ?
C13 C12 H12A 108.6 . . ?
C11 C12 H12A 108.6 . . ?
C14 C12 H12A 108.6 . . ?
C6 C10 C9 107.4(10) . . ?
C6 C10 Fe1 69.2(6) . . ?
C9 C10 Fe1 69.5(6) . . ?
C6 C10 H10A 126.3 . . ?
C9 C10 H10A 126.3 . . ?
Fe1 C10 H10A 126.3 . . ?
C2 C3 C4 109.1(11) . . ?
C2 C3 Fe1 70.6(6) . . ?
C4 C3 Fe1 69.5(7) . . ?
C2 C3 H3A 125.4 . . ?
C4 C3 H3A 125.4 . . ?
Fe1 C3 H3A 125.4 . . ?
C2 C1 C5 107.9(11) . . ?
C2 C1 Se1 130.1(8) . . ?
C5 C1 Se1 121.4(10) . . ?
C2 C1 Fe1 70.7(7) . . ?
C5 C1 Fe1 69.7(6) . . ?
Se1 C1 Fe1 131.3(5) . . ?
C8 C7 C6 108.7(10) . . ?
C8 C7 Fe1 70.8(6) . . ?
C6 C7 Fe1 69.9(5) . . ?
C8 C7 H7A 125.6 . . ?
C6 C7 H7A 125.6 . . ?
Fe1 C7 H7A 125.6 . . ?
C10 C6 C7 108.4(9) . . ?
C10 C6 Se2 128.7(7) . . ?
C7 C6 Se2 122.7(8) . . ?
C10 C6 Fe1 70.3(6) . . ?
C7 C6 Fe1 68.8(5) . . ?
Se2 C6 Fe1 130.5(5) . . ?
C7 C8 C9 107.9(9) . . ?
C7 C8 Fe1 69.1(5) . . ?
C9 C8 Fe1 69.5(6) . . ?
C7 C8 H8A 126.1 . . ?
C9 C8 H8A 126.1 . . ?
Fe1 C8 H8A 126.1 . . ?
C10 C9 C8 107.6(10) . . ?
C10 C9 Fe1 69.5(6) . . ?
C8 C9 Fe1 69.1(6) . . ?
C10 C9 H9A 126.2 . . ?
C8 C9 H9A 126.2 . . ?
Fe1 C9 H9A 126.2 . . ?
C1 C5 C4 108.8(11) . . ?
C1 C5 Fe1 69.7(6) . . ?
C4 C5 Fe1 69.3(7) . . ?
C1 C5 H5A 125.6 . . ?
C4 C5 H5A 125.6 . . ?
Fe1 C5 H5A 125.6 . . ?
C36 Fe2 C35 126.4(4) . . ?
C36 Fe2 C39 68.4(5) . . ?
C35 Fe2 C39 158.7(6) . . ?
C36 Fe2 C40 41.0(4) . . ?
C35 Fe2 C40 159.8(4) . . ?
C39 Fe2 C40 41.4(5) . . ?
C36 Fe2 C31 108.7(4) . . ?
C35 Fe2 C31 41.0(4) . . ?
C39 Fe2 C31 156.8(6) . . ?
C40 Fe2 C31 121.0(4) . . ?
C36 Fe2 C37 40.3(4) . . ?
C35 Fe2 C37 112.2(5) . . ?
C39 Fe2 C37 67.7(5) . . ?
C40 Fe2 C37 68.7(5) . . ?
C31 Fe2 C37 125.9(4) . . ?
C36 Fe2 C33 156.2(5) . . ?
C35 Fe2 C33 67.6(5) . . ?
C39 Fe2 C33 105.0(5) . . ?
C40 Fe2 C33 118.9(5) . . ?
C31 Fe2 C33 67.9(5) . . ?
C37 Fe2 C33 160.2(6) . . ?
C36 Fe2 C32 121.6(4) . . ?
C35 Fe2 C32 69.2(5) . . ?
C39 Fe2 C32 118.8(5) . . ?
C40 Fe2 C32 102.8(5) . . ?
C31 Fe2 C32 41.7(4) . . ?
C37 Fe2 C32 159.8(5) . . ?
C33 Fe2 C32 39.9(5) . . ?
C36 Fe2 C34 163.2(4) . . ?
C35 Fe2 C34 40.4(4) . . ?
C39 Fe2 C34 121.4(6) . . ?
C40 Fe2 C34 155.2(5) . . ?
C31 Fe2 C34 68.1(5) . . ?
C37 Fe2 C34 127.3(6) . . ?
C33 Fe2 C34 39.5(5) . . ?
C32 Fe2 C34 67.8(6) . . ?
C36 Fe2 C38 66.3(5) . . ?
C35 Fe2 C38 125.5(5) . . ?
C39 Fe2 C38 41.1(6) . . ?
C40 Fe2 C38 68.5(5) . . ?
C31 Fe2 C38 160.6(5) . . ?
C37 Fe2 C38 38.2(5) . . ?
C33 Fe2 C38 124.6(6) . . ?
C32 Fe2 C38 157.4(5) . . ?
C34 Fe2 C38 110.9(6) . . ?
C17 C16 C15 121.4(15) . . ?
C17 C16 C21 119.5(16) . . ?
C15 C16 C21 119.0(15) . . ?
C38 C37 C36 109.0(10) . . ?
C38 C37 Fe2 71.6(7) . . ?
C36 C37 Fe2 69.2(6) . . ?
C38 C37 H37A 125.5 . . ?
C36 C37 H37A 125.5 . . ?
Fe2 C37 H37A 125.5 . . ?
C43 C42 C41 118.0(8) . . ?
C43 C42 C44 108.7(7) . . ?
C41 C42 C44 106.8(8) . . ?
C43 C42 H42A 107.6 . . ?
C41 C42 H42A 107.6 . . ?
C44 C42 H42A 107.6 . . ?
C42 C43 Se4 119.7(6) . . ?
C42 C43 H43A 107.4 . . ?
Se4 C43 H43A 107.4 . . ?
C42 C43 H43B 107.4 . . ?
Se4 C43 H43B 107.4 . . ?
H43A C43 H43B 106.9 . . ?
C37 C36 C40 109.2(9) . . ?
C37 C36 Se4 131.0(8) . . ?
C40 C36 Se4 119.5(8) . . ?
C37 C36 Fe2 70.5(6) . . ?
C40 C36 Fe2 70.0(5) . . ?
Se4 C36 Fe2 129.7(5) . . ?
C42 C41 Se3 118.8(7) . . ?
C42 C41 H41A 107.6 . . ?
Se3 C41 H41A 107.6 . . ?
C42 C41 H41B 107.6 . . ?
Se3 C41 H41B 107.6 . . ?
H41A C41 H41B 107.0 . . ?
C38 C39 C40 106.5(10) . . ?
C38 C39 Fe2 70.3(7) . . ?
C40 C39 Fe2 69.4(6) . . ?
C38 C39 H39A 126.7 . . ?
C40 C39 H39A 126.7 . . ?
Fe2 C39 H39A 126.7 . . ?
C28 C15 C16 120.6(13) . . ?
C28 C15 C14 121.0(12) . . ?
C16 C15 C14 118.4(13) . . ?
C37 C38 C39 109.7(11) . . ?
C37 C38 Fe2 70.2(7) . . ?
C39 C38 Fe2 68.7(7) . . ?
C37 C38 H38A 125.1 . . ?
C39 C38 H38A 125.1 . . ?
Fe2 C38 H38A 125.1 . . ?
C36 C40 C39 105.5(10) . . ?
C36 C40 Fe2 68.9(5) . . ?
C39 C40 Fe2 69.2(6) . . ?
C36 C40 H40A 127.2 . . ?
C39 C40 H40A 127.2 . . ?
Fe2 C40 H40A 127.2 . . ?
C15 C28 C27 126.3(15) . . ?
C15 C28 C23 119.4(14) . . ?
C27 C28 C23 114.3(15) . . ?
C34 C33 C32 110.6(10) . . ?
C34 C33 Fe2 70.8(7) . . ?
C32 C33 Fe2 70.2(6) . . ?
C34 C33 H33A 124.7 . . ?
C32 C33 H33A 124.7 . . ?
Fe2 C33 H33A 124.7 . . ?
C58 C45 C46 118.3(10) . . ?
C58 C45 C44 123.2(10) . . ?
C46 C45 C44 118.2(10) . . ?
C45 C58 C57 121.9(10) . . ?
C45 C58 C53 121.1(10) . . ?
C57 C58 C53 117.0(10) . . ?
C45 C44 C42 114.5(8) . . ?
C45 C44 H44A 108.6 . . ?
C42 C44 H44A 108.6 . . ?
C45 C44 H44B 108.6 . . ?
C42 C44 H44B 108.6 . . ?
H44A C44 H44B 107.6 . . ?
C34 C35 C31 108.0(10) . . ?
C34 C35 Fe2 70.9(6) . . ?
C31 C35 Fe2 69.9(6) . . ?
C34 C35 H35A 126.0 . . ?
C31 C35 H35A 126.0 . . ?
Fe2 C35 H35A 126.0 . . ?
C24 C23 C22 121(2) . . ?
C24 C23 C28 122.9(19) . . ?
C22 C23 C28 116.1(17) . . ?
C35 C31 C32 107.1(9) . . ?
C35 C31 Se3 131.2(8) . . ?
C32 C31 Se3 121.1(9) . . ?
C35 C31 Fe2 69.1(6) . . ?
C32 C31 Fe2 69.5(6) . . ?
Se3 C31 Fe2 133.2(5) . . ?
C48 C47 C46 120.2(17) . . ?
C48 C47 H47A 119.9 . . ?
C46 C47 H47A 119.9 . . ?
C47 C46 C45 121.0(13) . . ?
C47 C46 C51 118.6(12) . . ?
C45 C46 C51 120.4(11) . . ?
C33 C32 C31 106.2(10) . . ?
C33 C32 Fe2 69.9(8) . . ?
C31 C32 Fe2 68.8(6) . . ?
C33 C32 H32A 126.9 . . ?
C31 C32 H32A 126.9 . . ?
Fe2 C32 H32A 126.9 . . ?
C33 C34 C35 108.1(12) . . ?
C33 C34 Fe2 69.7(7) . . ?
C35 C34 Fe2 68.7(6) . . ?
C33 C34 H34A 126.0 . . ?
C35 C34 H34A 126.0 . . ?
Fe2 C34 H34A 126.0 . . ?
C18 C17 C16 124(2) . . ?
C18 C17 H17A 118.1 . . ?
C16 C17 H17A 118.1 . . ?
C21 C22 C23 127(2) . . ?
C21 C22 H22A 116.6 . . ?
C23 C22 H22A 116.6 . . ?
C54 C53 C52 121.3(12) . . ?
C54 C53 C58 121.0(12) . . ?
C52 C53 C58 117.8(11) . . ?
C56 C57 C58 119.0(12) . . ?
C56 C57 H57A 120.5 . . ?
C58 C57 H57A 120.5 . . ?
C24 C25 C26 123(2) . . ?
C24 C25 H25A 118.3 . . ?
C26 C25 H25A 118.3 . . ?
C53 C54 C55 121.9(13) . . ?
C53 C54 H54A 119.1 . . ?
C55 C54 H54A 119.1 . . ?
C55 C56 C57 123.4(12) . . ?
C55 C56 H56A 118.3 . . ?
C57 C56 H56A 118.3 . . ?
C56 C55 C54 117.7(12) . . ?
C56 C55 H55A 121.2 . . ?
C54 C55 H55A 121.2 . . ?
C51 C52 C53 123.2(12) . . ?
C51 C52 H52A 118.4 . . ?
C53 C52 H52A 118.4 . . ?
C52 C51 C50 122.6(16) . . ?
C52 C51 C46 119.1(11) . . ?
C50 C51 C46 118.3(16) . . ?
C49 C50 C51 122(2) . . ?
C49 C50 H50A 118.9 . . ?
C51 C50 H50A 118.9 . . ?
C19 C20 C21 128(3) . . ?
C19 C20 H20A 116.1 . . ?
C21 C20 H20A 116.1 . . ?
C23 C24 C25 119(2) . . ?
C23 C24 H24A 120.7 . . ?
C25 C24 H24A 120.7 . . ?
C25 C26 C27 116.0(18) . . ?
C25 C26 H26A 122.0 . . ?
C27 C26 H26A 122.0 . . ?
C22 C21 C20 127(2) . . ?
C22 C21 C16 117.9(17) . . ?
C20 C21 C16 115(2) . . ?
C28 C27 C26 124.3(17) . . ?
C28 C27 H27A 117.8 . . ?
C26 C27 H27A 117.8 . . ?
C50 C49 C48 119.5(18) . . ?
C50 C49 H49A 120.2 . . ?
C48 C49 H49A 120.2 . . ?
C20 C19 C18 119(2) . . ?
C20 C19 H19A 120.3 . . ?
C18 C19 H19A 120.3 . . ?
C47 C48 C49 121.1(19) . . ?
C47 C48 H48A 119.4 . . ?
C49 C48 H48A 119.4 . . ?
C17 C18 C19 114(2) . . ?
C17 C18 H18A 123.0 . . ?
C19 C18 H18A 123.0 . . ?
Cl1 C60 Cl2 108.8(16) . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.57
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.615
_refine_diff_density_min         -1.419
_refine_diff_density_rms         0.136
