# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_JWl5-1
_audit_block_doi                 10.5517/cc1jlwdd
_database_code_depnum_ccdc_archive 'CCDC 1418324'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H19 Fe2 Se2'
_chemical_formula_weight         540.98

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

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

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

_cell_length_a                   24.338(5)
_cell_length_b                   7.4110(15)
_cell_length_c                   10.578(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1907.9(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2567
_cell_measurement_theta_min      2.87
_cell_measurement_theta_max      24.55

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.883
_exptl_crystal_F_000             1060
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    5.336
_shelx_estimated_absorpt_T_min   0.447
_shelx_estimated_absorpt_T_max   0.740
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4468
_exptl_absorpt_correction_T_max  0.7401
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            12187
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_av_R_equivalents  0.1207
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.673
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_full        25.002
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             1689
_reflns_number_gt                1233
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1689
_refine_ls_number_parameters     114
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1434
_refine_ls_wR_factor_gt          0.1326
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se -0.22521(3) -0.04138(9) -0.00627(7) 0.0613(3) Uani 1 1 d . . . . .
Fe Fe -0.10620(3) -0.01071(8) 0.16913(7) 0.0359(3) Uani 1 1 d . . . . .
C1 C -0.1542(2) -0.1299(7) 0.0377(5) 0.0380(12) Uani 1 1 d . . . . .
C2 C -0.1039(2) -0.0727(7) -0.0184(5) 0.0435(13) Uani 1 1 d . . . . .
H2A H -0.0998 0.0127 -0.0885 0.052 Uiso 1 1 d R U . . .
C3 C -0.0610(2) -0.1614(7) 0.0453(5) 0.0444(13) Uani 1 1 d . . . . .
H3A H -0.0216 -0.1509 0.0280 0.053 Uiso 1 1 d R U . . .
C4 C -0.0845(2) -0.2731(7) 0.1384(5) 0.0478(13) Uani 1 1 d . . . . .
H4A H -0.0640 -0.3492 0.1978 0.057 Uiso 1 1 d R U . . .
C5 C -0.1418(2) -0.2553(6) 0.1350(5) 0.0405(12) Uani 1 1 d . . . . .
H5A H -0.1678 -0.3204 0.1892 0.049 Uiso 1 1 d R U . . .
C6 C -0.1217(3) 0.0658(9) 0.3519(6) 0.0673(19) Uani 1 1 d . . . . .
H6A H -0.1365 -0.0128 0.4182 0.081 Uiso 1 1 d R U . . .
C7 C -0.1516(3) 0.1669(11) 0.2700(8) 0.074(2) Uani 1 1 d . . . . .
H7A H -0.1917 0.1799 0.2676 0.089 Uiso 1 1 d R U . . .
C8 C -0.1142(5) 0.2581(8) 0.1890(7) 0.095(3) Uani 1 1 d . . . . .
H8A H -0.1232 0.3454 0.1225 0.114 Uiso 1 1 d R U . . .
C9 C -0.0611(4) 0.2034(10) 0.2280(7) 0.080(2) Uani 1 1 d . . . . .
H9A H -0.0264 0.2470 0.1922 0.096 Uiso 1 1 d R U . . .
C10 C -0.0671(3) 0.0840(10) 0.3263(6) 0.0697(19) Uani 1 1 d . . . . .
H10A H -0.0369 0.0203 0.3682 0.084 Uiso 1 1 d R U . . .
C11 C -0.2500 -0.2500 -0.1034(8) 0.058(2) Uani 1 2 d S T P . .
H11A H -0.2796 -0.2123 -0.1573 0.069 Uiso 0.5 1 d R U P . .


_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
Se C1 1.907(5) . ?
Se C11 1.952(4) . ?
Fe C8 2.013(6) . ?
Fe C1 2.018(5) . ?
Fe C7 2.024(6) . ?
Fe C9 2.028(6) . ?
Fe C2 2.037(5) . ?
Fe C10 2.040(6) . ?
Fe C4 2.041(5) . ?
Fe C5 2.042(5) . ?
Fe C3 2.043(5) . ?
Fe C6 2.050(6) . ?
C1 C5 1.419(7) . ?
C1 C2 1.425(7) . ?
C2 C3 1.405(8) . ?
C2 H2A 0.9800 . ?
C3 C4 1.407(7) . ?
C3 H3A 0.9801 . ?
C4 C5 1.402(7) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C7 1.357(10) . ?
C6 C10 1.364(10) . ?
C6 H6A 0.9799 . ?
C7 C8 1.423(11) . ?
C7 H7A 0.9800 . ?
C8 C9 1.416(10) . ?
C8 H8A 0.9799 . ?
C9 C10 1.373(9) . ?
C9 H9A 0.9799 . ?
C10 H10A 0.9800 . ?
C11 Se 1.952(4) 2_445 ?
C11 H11A 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Se C11 97.84(15) . . ?
C8 Fe C1 116.7(3) . . ?
C8 Fe C7 41.3(3) . . ?
C1 Fe C7 109.4(2) . . ?
C8 Fe C9 41.0(3) . . ?
C1 Fe C9 150.1(3) . . ?
C7 Fe C9 68.0(3) . . ?
C8 Fe C2 109.1(3) . . ?
C1 Fe C2 41.1(2) . . ?
C7 Fe C2 132.5(3) . . ?
C9 Fe C2 117.4(3) . . ?
C8 Fe C10 67.6(3) . . ?
C1 Fe C10 168.9(3) . . ?
C7 Fe C10 66.5(3) . . ?
C9 Fe C10 39.5(3) . . ?
C2 Fe C10 149.1(3) . . ?
C8 Fe C4 169.9(4) . . ?
C1 Fe C4 67.9(2) . . ?
C7 Fe C4 147.7(3) . . ?
C9 Fe C4 130.8(3) . . ?
C2 Fe C4 67.8(2) . . ?
C10 Fe C4 109.7(3) . . ?
C8 Fe C5 148.9(4) . . ?
C1 Fe C5 40.9(2) . . ?
C7 Fe C5 116.0(3) . . ?
C9 Fe C5 168.3(3) . . ?
C2 Fe C5 68.9(2) . . ?
C10 Fe C5 130.3(3) . . ?
C4 Fe C5 40.2(2) . . ?
C8 Fe C3 131.3(3) . . ?
C1 Fe C3 68.3(2) . . ?
C7 Fe C3 171.1(3) . . ?
C9 Fe C3 109.5(3) . . ?
C2 Fe C3 40.3(2) . . ?
C10 Fe C3 117.4(3) . . ?
C4 Fe C3 40.3(2) . . ?
C5 Fe C3 68.3(2) . . ?
C8 Fe C6 67.0(3) . . ?
C1 Fe C6 131.6(3) . . ?
C7 Fe C6 38.9(3) . . ?
C9 Fe C6 66.0(3) . . ?
C2 Fe C6 170.4(3) . . ?
C10 Fe C6 39.0(3) . . ?
C4 Fe C6 117.5(3) . . ?
C5 Fe C6 109.5(2) . . ?
C3 Fe C6 148.8(3) . . ?
C5 C1 C2 108.4(5) . . ?
C5 C1 Se 126.5(4) . . ?
C2 C1 Se 125.1(4) . . ?
C5 C1 Fe 70.4(3) . . ?
C2 C1 Fe 70.1(3) . . ?
Se C1 Fe 122.8(3) . . ?
C3 C2 C1 107.4(5) . . ?
C3 C2 Fe 70.1(3) . . ?
C1 C2 Fe 68.7(3) . . ?
C3 C2 H2A 126.1 . . ?
C1 C2 H2A 126.5 . . ?
Fe C2 H2A 126.5 . . ?
C2 C3 C4 108.0(5) . . ?
C2 C3 Fe 69.6(3) . . ?
C4 C3 Fe 69.8(3) . . ?
C2 C3 H3A 126.9 . . ?
C4 C3 H3A 125.0 . . ?
Fe C3 H3A 127.1 . . ?
C5 C4 C3 109.3(5) . . ?
C5 C4 Fe 69.9(3) . . ?
C3 C4 Fe 69.9(3) . . ?
C5 C4 H4A 125.1 . . ?
C3 C4 H4A 125.5 . . ?
Fe C4 H4A 125.3 . . ?
C4 C5 C1 106.9(4) . . ?
C4 C5 Fe 69.9(3) . . ?
C1 C5 Fe 68.7(3) . . ?
C4 C5 H5A 125.5 . . ?
C1 C5 H5A 127.6 . . ?
Fe C5 H5A 127.4 . . ?
C7 C6 C10 110.0(7) . . ?
C7 C6 Fe 69.5(4) . . ?
C10 C6 Fe 70.1(4) . . ?
C7 C6 H6A 126.1 . . ?
C10 C6 H6A 123.9 . . ?
Fe C6 H6A 125.3 . . ?
C6 C7 C8 107.7(7) . . ?
C6 C7 Fe 71.6(4) . . ?
C8 C7 Fe 69.0(4) . . ?
C6 C7 H7A 127.2 . . ?
C8 C7 H7A 125.1 . . ?
Fe C7 H7A 126.4 . . ?
C9 C8 C7 105.9(6) . . ?
C9 C8 Fe 70.1(4) . . ?
C7 C8 Fe 69.8(4) . . ?
C9 C8 H8A 127.1 . . ?
C7 C8 H8A 127.0 . . ?
Fe C8 H8A 126.9 . . ?
C10 C9 C8 107.9(7) . . ?
C10 C9 Fe 70.7(4) . . ?
C8 C9 Fe 68.9(4) . . ?
C10 C9 H9A 126.6 . . ?
C8 C9 H9A 125.4 . . ?
Fe C9 H9A 127.3 . . ?
C6 C10 C9 108.6(7) . . ?
C6 C10 Fe 70.9(4) . . ?
C9 C10 Fe 69.8(4) . . ?
C6 C10 H10A 126.5 . . ?
C9 C10 H10A 124.9 . . ?
Fe C10 H10A 123.6 . . ?
Se C11 Se 116.5(4) . 2_445 ?
Se C11 H11A 108.3 . . ?
Se C11 H11A 108.2 2_445 . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.6(6) . . . . ?
Se C1 C2 C3 176.5(3) . . . . ?
Fe C1 C2 C3 59.7(4) . . . . ?
C5 C1 C2 Fe -60.3(3) . . . . ?
Se C1 C2 Fe 116.8(4) . . . . ?
C1 C2 C3 C4 0.6(6) . . . . ?
Fe C2 C3 C4 59.4(4) . . . . ?
C1 C2 C3 Fe -58.8(4) . . . . ?
C2 C3 C4 C5 -0.4(6) . . . . ?
Fe C3 C4 C5 59.0(4) . . . . ?
C2 C3 C4 Fe -59.3(4) . . . . ?
C3 C4 C5 C1 0.0(6) . . . . ?
Fe C4 C5 C1 58.9(3) . . . . ?
C3 C4 C5 Fe -59.0(4) . . . . ?
C2 C1 C5 C4 0.4(5) . . . . ?
Se C1 C5 C4 -176.6(4) . . . . ?
Fe C1 C5 C4 -59.7(3) . . . . ?
C2 C1 C5 Fe 60.1(3) . . . . ?
Se C1 C5 Fe -116.9(4) . . . . ?
C10 C6 C7 C8 -1.3(7) . . . . ?
Fe C6 C7 C8 -59.8(4) . . . . ?
C10 C6 C7 Fe 58.5(5) . . . . ?
C6 C7 C8 C9 0.3(7) . . . . ?
Fe C7 C8 C9 -61.1(4) . . . . ?
C6 C7 C8 Fe 61.5(5) . . . . ?
C7 C8 C9 C10 0.7(7) . . . . ?
Fe C8 C9 C10 -60.3(5) . . . . ?
C7 C8 C9 Fe 60.9(4) . . . . ?
C7 C6 C10 C9 1.7(7) . . . . ?
Fe C6 C10 C9 59.9(4) . . . . ?
C7 C6 C10 Fe -58.2(5) . . . . ?
C8 C9 C10 C6 -1.5(7) . . . . ?
Fe C9 C10 C6 -60.6(4) . . . . ?
C8 C9 C10 Fe 59.1(4) . . . . ?

_refine_diff_density_max         0.726
_refine_diff_density_min         -0.736
_refine_diff_density_rms         0.149

####################################################################### 
# 
# 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_jwl12-2
_audit_block_doi                 10.5517/cc1jlwff
_database_code_depnum_ccdc_archive 'CCDC 1418325'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C28 H26 Fe2 Se2'
_chemical_formula_weight         632.11

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'

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

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

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

_cell_length_a                   15.997(18)
_cell_length_b                   5.781(7)
_cell_length_c                   13.752(15)
_cell_angle_alpha                90
_cell_angle_beta                 107.969(13)
_cell_angle_gamma                90
_cell_volume                     1210(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2314
_cell_measurement_theta_min      2.68
_cell_measurement_theta_max      25.55

_exptl_crystal_description       yellow
_exptl_crystal_colour            flake
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_F_000             628
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    4.222
_shelx_estimated_absorpt_T_min   0.486
_shelx_estimated_absorpt_T_max   0.729
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4856
_exptl_absorpt_correction_T_max  0.7288
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7921
_diffrn_reflns_av_unetI/netI     0.0569
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.338
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_full        25.004
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2128
_reflns_number_gt                1660
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2128
_refine_ls_number_parameters     145
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0406
_refine_ls_wR_factor_ref         0.1228
_refine_ls_wR_factor_gt          0.1152
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.003
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.32998(4) 0.48356(9) 0.34459(4) 0.0326(2) Uani 1 1 d . . . . .
Se Se 0.12970(3) 0.74743(8) 0.30800(4) 0.0488(2) Uani 1 1 d . . . . .
C1 C 0.2389(3) 0.6377(8) 0.3983(3) 0.0373(10) Uani 1 1 d . . . . .
C12 C 0.0380(3) 0.6801(8) 0.4585(3) 0.0382(10) Uani 1 1 d . . . . .
C2 C 0.2580(3) 0.4084(8) 0.4399(3) 0.0444(11) Uani 1 1 d . . . . .
H2A H 0.2159 0.2812 0.4321 0.053 Uiso 1 1 calc R U . . .
C11 C 0.0771(3) 0.8663(8) 0.4111(4) 0.0486(12) Uani 1 1 d . . . . .
H11A H 0.1221 0.9458 0.4644 0.073 Uiso 1 1 calc R U . . .
H11B H 0.0318 0.9780 0.3789 0.073 Uiso 1 1 calc R U . . .
C4 C 0.3853(3) 0.6214(8) 0.4880(3) 0.0452(11) Uani 1 1 d . . . . .
H4A H 0.4472 0.6645 0.5179 0.054 Uiso 1 1 calc R U . . .
C14 C 0.0870(3) 0.5560(9) 0.5430(4) 0.0474(12) Uani 1 1 d . . . . .
H14A H 0.1461 0.5917 0.5728 0.057 Uiso 1 1 calc R U . . .
C13 C -0.0499(3) 0.6197(9) 0.4159(3) 0.0449(11) Uani 1 1 d . . . . .
H13A H -0.0844 0.6991 0.3588 0.054 Uiso 1 1 calc R U . . .
C7 C 0.3536(4) 0.5922(9) 0.2133(4) 0.0506(13) Uani 1 1 d . . . . .
H7A H 0.3567 0.7529 0.1920 0.061 Uiso 1 1 calc R U . . .
C10 C 0.3022(3) 0.2344(7) 0.2345(4) 0.0442(12) Uani 1 1 d . . . . .
H10A H 0.2629 0.1021 0.2303 0.053 Uiso 1 1 calc R U . . .
C9 C 0.3930(3) 0.2377(8) 0.2859(4) 0.0452(12) Uani 1 1 d . . . . .
H9A H 0.4282 0.1089 0.3236 0.054 Uiso 1 1 calc R U . . .
C8 C 0.4238(3) 0.4583(8) 0.2731(4) 0.0502(13) Uani 1 1 d . . . . .
H8A H 0.4848 0.5108 0.3012 0.060 Uiso 1 1 calc R U . . .
C6 C 0.2773(3) 0.4519(8) 0.1896(3) 0.0473(12) Uani 1 1 d . . . . .
H6A H 0.2179 0.4980 0.1486 0.057 Uiso 1 1 calc R U . . .
C3 C 0.3493(4) 0.4019(9) 0.4957(3) 0.0493(12) Uani 1 1 d . . . . .
H3A H 0.3816 0.2676 0.5320 0.059 Uiso 1 1 calc R U . . .
C5 C 0.3185(3) 0.7665(7) 0.4285(4) 0.0387(11) Uani 1 1 d . . . . .
H5A H 0.3256 0.9282 0.4110 0.046 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe C1 2.030(4) . ?
Fe C8 2.037(5) . ?
Fe C10 2.037(5) . ?
Fe C2 2.040(5) . ?
Fe C5 2.043(4) . ?
Fe C6 2.044(5) . ?
Fe C9 2.047(5) . ?
Fe C7 2.053(5) . ?
Fe C4 2.057(5) . ?
Fe C3 2.059(5) . ?
Se C1 1.913(5) . ?
Se C11 1.982(5) . ?
C1 C5 1.422(6) . ?
C1 C2 1.438(7) . ?
C12 C14 1.384(6) . ?
C12 C13 1.392(6) . ?
C12 C11 1.492(7) . ?
C2 C3 1.425(7) . ?
C2 H2A 0.9800 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C4 C5 1.405(7) . ?
C4 C3 1.411(7) . ?
C4 H4A 0.9800 . ?
C14 C13 1.382(7) 3_566 ?
C14 H14A 0.9300 . ?
C13 C14 1.382(7) 3_566 ?
C13 H13A 0.9300 . ?
C7 C8 1.403(7) . ?
C7 C6 1.417(7) . ?
C7 H7A 0.9800 . ?
C10 C6 1.403(6) . ?
C10 C9 1.406(7) . ?
C10 H10A 0.9800 . ?
C9 C8 1.398(6) . ?
C9 H9A 0.9800 . ?
C8 H8A 0.9800 . ?
C6 H6A 0.9800 . ?
C3 H3A 0.9800 . ?
C5 H5A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Fe C8 157.61(19) . . ?
C1 Fe C10 124.3(2) . . ?
C8 Fe C10 67.4(2) . . ?
C1 Fe C2 41.38(19) . . ?
C8 Fe C2 160.1(2) . . ?
C10 Fe C2 106.9(2) . . ?
C1 Fe C5 40.86(18) . . ?
C8 Fe C5 122.53(19) . . ?
C10 Fe C5 161.7(2) . . ?
C2 Fe C5 68.9(2) . . ?
C1 Fe C6 107.9(2) . . ?
C8 Fe C6 67.6(2) . . ?
C10 Fe C6 40.22(19) . . ?
C2 Fe C6 121.2(2) . . ?
C5 Fe C6 125.5(2) . . ?
C1 Fe C9 160.69(19) . . ?
C8 Fe C9 40.03(18) . . ?
C10 Fe C9 40.3(2) . . ?
C2 Fe C9 123.3(2) . . ?
C5 Fe C9 156.9(2) . . ?
C6 Fe C9 67.8(2) . . ?
C1 Fe C7 122.2(2) . . ?
C8 Fe C7 40.1(2) . . ?
C10 Fe C7 67.7(2) . . ?
C2 Fe C7 157.4(2) . . ?
C5 Fe C7 109.0(2) . . ?
C6 Fe C7 40.5(2) . . ?
C9 Fe C7 67.6(2) . . ?
C1 Fe C4 68.05(19) . . ?
C8 Fe C4 109.1(2) . . ?
C10 Fe C4 156.5(2) . . ?
C2 Fe C4 68.2(2) . . ?
C5 Fe C4 40.09(19) . . ?
C6 Fe C4 162.1(2) . . ?
C9 Fe C4 121.9(2) . . ?
C7 Fe C4 125.7(2) . . ?
C1 Fe C3 68.57(19) . . ?
C8 Fe C3 124.5(2) . . ?
C10 Fe C3 121.2(2) . . ?
C2 Fe C3 40.69(19) . . ?
C5 Fe C3 68.0(2) . . ?
C6 Fe C3 156.5(2) . . ?
C9 Fe C3 107.5(2) . . ?
C7 Fe C3 161.1(2) . . ?
C4 Fe C3 40.1(2) . . ?
C1 Se C11 98.9(2) . . ?
C5 C1 C2 107.8(4) . . ?
C5 C1 Se 124.9(3) . . ?
C2 C1 Se 127.1(3) . . ?
C5 C1 Fe 70.0(2) . . ?
C2 C1 Fe 69.7(2) . . ?
Se C1 Fe 121.6(2) . . ?
C14 C12 C13 117.4(4) . . ?
C14 C12 C11 122.4(4) . . ?
C13 C12 C11 120.2(4) . . ?
C3 C2 C1 107.1(4) . . ?
C3 C2 Fe 70.4(3) . . ?
C1 C2 Fe 68.9(2) . . ?
C3 C2 H2A 126.4 . . ?
C1 C2 H2A 126.4 . . ?
Fe C2 H2A 126.4 . . ?
C12 C11 Se 113.0(3) . . ?
C12 C11 H11A 109.0 . . ?
Se C11 H11A 109.0 . . ?
C12 C11 H11B 109.0 . . ?
Se C11 H11B 109.0 . . ?
H11A C11 H11B 107.8 . . ?
C5 C4 C3 109.0(4) . . ?
C5 C4 Fe 69.4(3) . . ?
C3 C4 Fe 70.0(3) . . ?
C5 C4 H4A 125.5 . . ?
C3 C4 H4A 125.5 . . ?
Fe C4 H4A 125.5 . . ?
C13 C14 C12 121.4(4) 3_566 . ?
C13 C14 H14A 119.3 3_566 . ?
C12 C14 H14A 119.3 . . ?
C14 C13 C12 121.2(4) 3_566 . ?
C14 C13 H13A 119.4 3_566 . ?
C12 C13 H13A 119.4 . . ?
C8 C7 C6 107.2(4) . . ?
C8 C7 Fe 69.3(3) . . ?
C6 C7 Fe 69.4(3) . . ?
C8 C7 H7A 126.4 . . ?
C6 C7 H7A 126.4 . . ?
Fe C7 H7A 126.4 . . ?
C6 C10 C9 108.6(4) . . ?
C6 C10 Fe 70.2(3) . . ?
C9 C10 Fe 70.2(3) . . ?
C6 C10 H10A 125.7 . . ?
C9 C10 H10A 125.7 . . ?
Fe C10 H10A 125.7 . . ?
C8 C9 C10 107.4(4) . . ?
C8 C9 Fe 69.6(3) . . ?
C10 C9 Fe 69.5(3) . . ?
C8 C9 H9A 126.3 . . ?
C10 C9 H9A 126.3 . . ?
Fe C9 H9A 126.3 . . ?
C9 C8 C7 109.1(5) . . ?
C9 C8 Fe 70.3(3) . . ?
C7 C8 Fe 70.6(3) . . ?
C9 C8 H8A 125.4 . . ?
C7 C8 H8A 125.4 . . ?
Fe C8 H8A 125.4 . . ?
C10 C6 C7 107.7(5) . . ?
C10 C6 Fe 69.6(3) . . ?
C7 C6 Fe 70.1(3) . . ?
C10 C6 H6A 126.1 . . ?
C7 C6 H6A 126.1 . . ?
Fe C6 H6A 126.1 . . ?
C4 C3 C2 108.1(4) . . ?
C4 C3 Fe 69.9(3) . . ?
C2 C3 Fe 68.9(2) . . ?
C4 C3 H3A 126.0 . . ?
C2 C3 H3A 126.0 . . ?
Fe C3 H3A 126.0 . . ?
C4 C5 C1 108.0(4) . . ?
C4 C5 Fe 70.5(3) . . ?
C1 C5 Fe 69.1(2) . . ?
C4 C5 H5A 126.0 . . ?
C1 C5 H5A 126.0 . . ?
Fe C5 H5A 126.0 . . ?

_refine_diff_density_max         0.368
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.114

####################################################################### 
# 
# 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_JWC13
_audit_block_doi                 10.5517/cc1jlwgg
_database_code_depnum_ccdc_archive 'CCDC 1418326'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H42 Cu4 Fe4 I4 N2 Te4'
_chemical_formula_weight         2094.35

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'
Te Te -0.5308 1.6751 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   13.456(3)
_cell_length_b                   11.633(2)
_cell_length_c                   17.822(3)
_cell_angle_alpha                90
_cell_angle_beta                 95.547(2)
_cell_angle_gamma                90
_cell_volume                     2776.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    8822
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      26.40

_exptl_crystal_description       block
_exptl_crystal_colour            grown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.505
_exptl_crystal_F_000             1920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    6.829
_shelx_estimated_absorpt_T_min   0.373
_shelx_estimated_absorpt_T_max   0.495
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3728
_exptl_absorpt_correction_T_max  0.4946
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18701
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.815
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.005
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.970
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.970
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.970
_reflns_number_total             4741
_reflns_number_gt                4163
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0174P)²+2.2998P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4741
_refine_ls_number_parameters     281
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0212
_refine_ls_wR_factor_ref         0.0508
_refine_ls_wR_factor_gt          0.0492
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.041
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te2 Te 0.00004(2) 0.30200(2) 0.05289(2) 0.04013(8) Uani 1 1 d . . . . .
I2 I -0.07806(2) 0.05218(2) -0.10269(2) 0.04362(8) Uani 1 1 d . . . . .
Te1 Te -0.14109(2) 0.17219(2) 0.11721(2) 0.04154(8) Uani 1 1 d . . . . .
I1 I -0.24494(2) -0.15008(3) 0.05249(2) 0.06377(10) Uani 1 1 d . . . . .
Fe2 Fe 0.21533(4) 0.44105(4) 0.14953(3) 0.03702(13) Uani 1 1 d . . . . .
Cu2 Cu -0.21581(4) 0.05937(5) -0.00084(3) 0.05783(15) Uani 1 1 d . . . . .
Fe1 Fe -0.37744(4) 0.25848(5) 0.17405(4) 0.04875(16) Uani 1 1 d . . . . .
Cu1 Cu 0.07343(4) 0.11818(5) -0.00244(3) 0.05450(15) Uani 1 1 d . . . . .
C15 C 0.1814(3) 0.2770(3) 0.1771(2) 0.0475(10) Uani 1 1 d . . . . .
H15 H 0.2066 0.2067 0.1552 0.057 Uiso 1 1 calc R U . . .
C18 C 0.3570(3) 0.4899(4) 0.1368(3) 0.0604(13) Uani 1 1 d . . . . .
H18 H 0.4172 0.4645 0.1677 0.072 Uiso 1 1 calc R U . . .
C2 C -0.2548(4) 0.3531(4) 0.2071(3) 0.0651(14) Uani 1 1 d . . . . .
H2 H -0.2102 0.3428 0.2534 0.078 Uiso 1 1 calc R U . . .
C1 C -0.2447(3) 0.3007(3) 0.1361(3) 0.0475(10) Uani 1 1 d . . . . .
N N -0.3407(3) 0.1200(4) -0.0554(2) 0.0622(10) Uani 1 1 d . . . . .
C7 C -0.3852(4) 0.0845(4) 0.1845(4) 0.0705(15) Uani 1 1 d . . . . .
H7 H -0.3348 0.0297 0.1706 0.085 Uiso 1 1 calc R U . . .
C11 C 0.0937(3) 0.3381(3) 0.1504(2) 0.0406(9) Uani 1 1 d . . . . .
C12 C 0.0852(3) 0.4348(4) 0.1981(3) 0.0598(12) Uani 1 1 d . . . . .
H12 H 0.0320 0.4927 0.1932 0.072 Uiso 1 1 calc R U . . .
C19 C 0.3142(4) 0.4369(4) 0.0704(3) 0.0631(13) Uani 1 1 d . . . . .
H19 H 0.3390 0.3678 0.0470 0.076 Uiso 1 1 calc R U . . .
C4 C -0.3823(4) 0.4178(4) 0.1231(4) 0.0723(16) Uani 1 1 d . . . . .
H4 H -0.4425 0.4574 0.1012 0.087 Uiso 1 1 calc R U . . .
C17 C 0.2998(4) 0.5858(4) 0.1500(3) 0.0628(13) Uani 1 1 d . . . . .
H17 H 0.3123 0.6391 0.1924 0.075 Uiso 1 1 calc R U . . .
C22 C -0.4082(3) 0.1594(4) -0.0878(3) 0.0587(12) Uani 1 1 d . . . . .
C5 C -0.3240(3) 0.3398(4) 0.0851(3) 0.0550(12) Uani 1 1 d . . . . .
H5 H -0.3365 0.3170 0.0321 0.066 Uiso 1 1 calc R U . . .
C13 C 0.1673(4) 0.4323(5) 0.2541(3) 0.0729(16) Uani 1 1 d . . . . .
H13 H 0.1813 0.4888 0.2945 0.088 Uiso 1 1 calc R U . . .
C14 C 0.2258(4) 0.3362(4) 0.2413(3) 0.0636(14) Uani 1 1 d . . . . .
H14 H 0.2878 0.3143 0.2713 0.076 Uiso 1 1 calc R U . . .
C16 C 0.2210(4) 0.5932(4) 0.0930(3) 0.0690(14) Uani 1 1 d . . . . .
H16 H 0.1689 0.6523 0.0886 0.083 Uiso 1 1 calc R U . . .
C8 C -0.4651(5) 0.1227(5) 0.1379(4) 0.0850(19) Uani 1 1 d . . . . .
H8 H -0.4824 0.0996 0.0853 0.102 Uiso 1 1 calc R U . . .
C3 C -0.3409(4) 0.4255(4) 0.1977(4) 0.0796(18) Uani 1 1 d . . . . .
H3 H -0.3667 0.4725 0.2371 0.095 Uiso 1 1 calc R U . . .
C21 C -0.4942(3) 0.2102(5) -0.1313(4) 0.0825(17) Uani 1 1 d . . . . .
H21A H -0.5362 0.2465 -0.0977 0.124 Uiso 1 1 calc R U . . .
H21B H -0.5312 0.1512 -0.1595 0.124 Uiso 1 1 calc R U . . .
H21C H -0.4720 0.2664 -0.1654 0.124 Uiso 1 1 calc R U . . .
C6 C -0.3871(5) 0.1344(5) 0.2530(4) 0.0836(17) Uani 1 1 d . . . . .
H6 H -0.3389 0.1211 0.2969 0.100 Uiso 1 1 calc R U . . .
C20 C 0.2292(4) 0.5008(4) 0.0437(3) 0.0663(14) Uani 1 1 d . . . . .
H20 H 0.1842 0.4841 -0.0015 0.080 Uiso 1 1 calc R U . . .
C9 C -0.5188(4) 0.1993(5) 0.1793(6) 0.106(3) Uani 1 1 d . . . . .
H9 H -0.5807 0.2393 0.1612 0.128 Uiso 1 1 calc R U . . .
C10 C -0.4695(6) 0.2064(5) 0.2505(5) 0.102(3) Uani 1 1 d . . . . .
H10 H -0.4901 0.2522 0.2925 0.123 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te2 C11 2.088(4) . ?
Te2 Cu1 2.5901(7) . ?
Te2 Te1 2.7607(5) . ?
I2 Cu1 2.6895(7) . ?
I2 Cu2 2.7181(7) . ?
I2 Cu1 2.7239(7) 3 ?
Te1 C1 2.094(4) . ?
Te1 Cu2 2.5983(7) . ?
I1 Cu1 2.5801(7) 3 ?
I1 Cu2 2.6581(8) . ?
Fe2 C18 2.023(4) . ?
Fe2 C12 2.029(4) . ?
Fe2 C11 2.029(4) . ?
Fe2 C19 2.030(5) . ?
Fe2 C17 2.031(4) . ?
Fe2 C13 2.033(5) . ?
Fe2 C15 2.034(4) . ?
Fe2 C14 2.035(5) . ?
Fe2 C20 2.035(4) . ?
Fe2 C16 2.041(5) . ?
Cu2 N 1.988(4) . ?
Cu2 Cu1 2.8139(9) 3 ?
Fe1 C10 2.021(5) . ?
Fe1 C2 2.024(5) . ?
Fe1 C6 2.028(6) . ?
Fe1 C1 2.031(4) . ?
Fe1 C9 2.034(5) . ?
Fe1 C7 2.036(5) . ?
Fe1 C5 2.037(4) . ?
Fe1 C8 2.039(5) . ?
Fe1 C3 2.039(5) . ?
Fe1 C4 2.062(5) . ?
Cu1 I1 2.5801(7) 3 ?
Cu1 I2 2.7239(7) 3 ?
Cu1 Cu2 2.8139(9) 3 ?
C15 C14 1.418(6) . ?
C15 C11 1.420(6) . ?
C15 H15 0.9800 . ?
C18 C17 1.388(6) . ?
C18 C19 1.407(7) . ?
C18 H18 0.9800 . ?
C2 C1 1.423(6) . ?
C2 C3 1.429(7) . ?
C2 H2 0.9800 . ?
C1 C5 1.409(6) . ?
N C22 1.126(6) . ?
C7 C6 1.353(8) . ?
C7 C8 1.368(8) . ?
C7 H7 0.9800 . ?
C11 C12 1.422(6) . ?
C12 C13 1.416(7) . ?
C12 H12 0.9800 . ?
C19 C20 1.407(7) . ?
C19 H19 0.9800 . ?
C4 C3 1.394(8) . ?
C4 C5 1.414(6) . ?
C4 H4 0.9800 . ?
C17 C16 1.398(7) . ?
C17 H17 0.9800 . ?
C22 C21 1.454(7) . ?
C5 H5 0.9800 . ?
C13 C14 1.398(8) . ?
C13 H13 0.9800 . ?
C14 H14 0.9800 . ?
C16 C20 1.399(7) . ?
C16 H16 0.9800 . ?
C8 C9 1.402(9) . ?
C8 H8 0.9800 . ?
C3 H3 0.9800 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C6 C10 1.387(9) . ?
C6 H6 0.9800 . ?
C20 H20 0.9800 . ?
C9 C10 1.376(10) . ?
C9 H9 0.9800 . ?
C10 H10 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 Te2 Cu1 105.14(11) . . ?
C11 Te2 Te1 98.54(10) . . ?
Cu1 Te2 Te1 90.54(2) . . ?
Cu1 I2 Cu2 93.99(2) . . ?
Cu1 I2 Cu1 77.60(2) . 3 ?
Cu2 I2 Cu1 62.272(19) . 3 ?
C1 Te1 Cu2 106.23(12) . . ?
C1 Te1 Te2 99.87(11) . . ?
Cu2 Te1 Te2 99.67(2) . . ?
Cu1 I1 Cu2 64.965(19) 3 . ?
C18 Fe2 C12 156.89(19) . . ?
C18 Fe2 C11 159.40(18) . . ?
C12 Fe2 C11 41.02(16) . . ?
C18 Fe2 C19 40.63(19) . . ?
C12 Fe2 C19 161.1(2) . . ?
C11 Fe2 C19 125.06(18) . . ?
C18 Fe2 C17 40.05(19) . . ?
C12 Fe2 C17 122.26(19) . . ?
C11 Fe2 C17 160.17(19) . . ?
C19 Fe2 C17 67.56(19) . . ?
C18 Fe2 C13 120.2(2) . . ?
C12 Fe2 C13 40.8(2) . . ?
C11 Fe2 C13 68.63(17) . . ?
C19 Fe2 C13 157.4(2) . . ?
C17 Fe2 C13 105.4(2) . . ?
C18 Fe2 C15 121.77(19) . . ?
C12 Fe2 C15 68.92(19) . . ?
C11 Fe2 C15 40.91(16) . . ?
C19 Fe2 C15 108.85(19) . . ?
C17 Fe2 C15 156.29(19) . . ?
C13 Fe2 C15 68.5(2) . . ?
C18 Fe2 C14 105.4(2) . . ?
C12 Fe2 C14 68.3(2) . . ?
C11 Fe2 C14 68.48(17) . . ?
C19 Fe2 C14 123.1(2) . . ?
C17 Fe2 C14 119.9(2) . . ?
C13 Fe2 C14 40.2(2) . . ?
C15 Fe2 C14 40.79(17) . . ?
C18 Fe2 C20 68.2(2) . . ?
C12 Fe2 C20 124.6(2) . . ?
C11 Fe2 C20 110.79(18) . . ?
C19 Fe2 C20 40.5(2) . . ?
C17 Fe2 C20 67.6(2) . . ?
C13 Fe2 C20 158.8(3) . . ?
C15 Fe2 C20 126.0(2) . . ?
C14 Fe2 C20 160.8(2) . . ?
C18 Fe2 C16 67.7(2) . . ?
C12 Fe2 C16 108.4(2) . . ?
C11 Fe2 C16 125.73(19) . . ?
C19 Fe2 C16 67.6(2) . . ?
C17 Fe2 C16 40.2(2) . . ?
C13 Fe2 C16 121.7(2) . . ?
C15 Fe2 C16 162.3(2) . . ?
C14 Fe2 C16 156.0(2) . . ?
C20 Fe2 C16 40.1(2) . . ?
N Cu2 Te1 117.35(11) . . ?
N Cu2 I1 110.68(12) . . ?
Te1 Cu2 I1 103.43(3) . . ?
N Cu2 I2 106.46(12) . . ?
Te1 Cu2 I2 108.71(2) . . ?
I1 Cu2 I2 110.14(2) . . ?
N Cu2 Cu1 144.33(11) . 3 ?
Te1 Cu2 Cu1 98.31(2) . 3 ?
I1 Cu2 Cu1 56.18(2) . 3 ?
I2 Cu2 Cu1 58.965(18) . 3 ?
C10 Fe1 C2 120.2(3) . . ?
C10 Fe1 C6 40.1(3) . . ?
C2 Fe1 C6 106.9(2) . . ?
C10 Fe1 C1 156.0(3) . . ?
C2 Fe1 C1 41.08(18) . . ?
C6 Fe1 C1 121.4(2) . . ?
C10 Fe1 C9 39.7(3) . . ?
C2 Fe1 C9 155.6(3) . . ?
C6 Fe1 C9 66.7(3) . . ?
C1 Fe1 C9 162.6(3) . . ?
C10 Fe1 C7 66.4(2) . . ?
C2 Fe1 C7 124.2(2) . . ?
C6 Fe1 C7 38.9(2) . . ?
C1 Fe1 C7 109.02(18) . . ?
C9 Fe1 C7 66.6(2) . . ?
C10 Fe1 C5 161.8(3) . . ?
C2 Fe1 C5 68.6(2) . . ?
C6 Fe1 C5 157.2(2) . . ?
C1 Fe1 C5 40.53(18) . . ?
C9 Fe1 C5 126.5(3) . . ?
C7 Fe1 C5 123.9(2) . . ?
C10 Fe1 C8 66.9(3) . . ?
C2 Fe1 C8 160.8(3) . . ?
C6 Fe1 C8 66.1(2) . . ?
C1 Fe1 C8 125.7(2) . . ?
C9 Fe1 C8 40.3(3) . . ?
C7 Fe1 C8 39.2(2) . . ?
C5 Fe1 C8 110.5(2) . . ?
C10 Fe1 C3 107.3(2) . . ?
C2 Fe1 C3 41.2(2) . . ?
C6 Fe1 C3 124.4(3) . . ?
C1 Fe1 C3 68.63(18) . . ?
C9 Fe1 C3 121.4(3) . . ?
C7 Fe1 C3 160.4(3) . . ?
C5 Fe1 C3 67.8(2) . . ?
C8 Fe1 C3 157.6(3) . . ?
C10 Fe1 C4 124.8(2) . . ?
C2 Fe1 C4 68.3(2) . . ?
C6 Fe1 C4 160.7(3) . . ?
C1 Fe1 C4 68.10(18) . . ?
C9 Fe1 C4 109.5(2) . . ?
C7 Fe1 C4 159.0(3) . . ?
C5 Fe1 C4 40.34(18) . . ?
C8 Fe1 C4 124.3(3) . . ?
C3 Fe1 C4 39.7(2) . . ?
I1 Cu1 Te2 113.55(2) 3 . ?
I1 Cu1 I2 117.21(3) 3 . ?
Te2 Cu1 I2 101.32(2) . . ?
I1 Cu1 I2 112.38(2) 3 3 ?
Te2 Cu1 I2 108.84(2) . 3 ?
I2 Cu1 I2 102.40(2) . 3 ?
I1 Cu1 Cu2 58.86(2) 3 3 ?
Te2 Cu1 Cu2 151.88(3) . 3 ?
I2 Cu1 Cu2 105.97(2) . 3 ?
I2 Cu1 Cu2 58.76(2) 3 3 ?
C14 C15 C11 107.4(4) . . ?
C14 C15 Fe2 69.6(2) . . ?
C11 C15 Fe2 69.4(2) . . ?
C14 C15 H15 126.3 . . ?
C11 C15 H15 126.3 . . ?
Fe2 C15 H15 126.3 . . ?
C17 C18 C19 107.7(5) . . ?
C17 C18 Fe2 70.3(3) . . ?
C19 C18 Fe2 70.0(3) . . ?
C17 C18 H18 126.1 . . ?
C19 C18 H18 126.1 . . ?
Fe2 C18 H18 126.1 . . ?
C1 C2 C3 107.1(5) . . ?
C1 C2 Fe1 69.7(2) . . ?
C3 C2 Fe1 70.0(3) . . ?
C1 C2 H2 126.4 . . ?
C3 C2 H2 126.4 . . ?
Fe1 C2 H2 126.4 . . ?
C5 C1 C2 107.7(4) . . ?
C5 C1 Fe1 70.0(2) . . ?
C2 C1 Fe1 69.2(2) . . ?
C5 C1 Te1 127.0(3) . . ?
C2 C1 Te1 124.8(4) . . ?
Fe1 C1 Te1 120.09(19) . . ?
C22 N Cu2 175.9(4) . . ?
C6 C7 C8 109.1(5) . . ?
C6 C7 Fe1 70.2(3) . . ?
C8 C7 Fe1 70.5(3) . . ?
C6 C7 H7 125.5 . . ?
C8 C7 H7 125.5 . . ?
Fe1 C7 H7 125.5 . . ?
C15 C11 C12 108.0(4) . . ?
C15 C11 Fe2 69.7(2) . . ?
C12 C11 Fe2 69.5(2) . . ?
C15 C11 Te2 126.4(3) . . ?
C12 C11 Te2 125.4(3) . . ?
Fe2 C11 Te2 122.32(19) . . ?
C13 C12 C11 107.6(5) . . ?
C13 C12 Fe2 69.8(3) . . ?
C11 C12 Fe2 69.5(2) . . ?
C13 C12 H12 126.2 . . ?
C11 C12 H12 126.2 . . ?
Fe2 C12 H12 126.2 . . ?
C18 C19 C20 107.9(4) . . ?
C18 C19 Fe2 69.4(3) . . ?
C20 C19 Fe2 69.9(3) . . ?
C18 C19 H19 126.1 . . ?
C20 C19 H19 126.1 . . ?
Fe2 C19 H19 126.1 . . ?
C3 C4 C5 108.0(5) . . ?
C3 C4 Fe1 69.2(3) . . ?
C5 C4 Fe1 68.9(3) . . ?
C3 C4 H4 126.0 . . ?
C5 C4 H4 126.0 . . ?
Fe1 C4 H4 126.0 . . ?
C18 C17 C16 108.7(5) . . ?
C18 C17 Fe2 69.7(2) . . ?
C16 C17 Fe2 70.3(3) . . ?
C18 C17 H17 125.6 . . ?
C16 C17 H17 125.6 . . ?
Fe2 C17 H17 125.6 . . ?
N C22 C21 178.7(6) . . ?
C1 C5 C4 108.6(5) . . ?
C1 C5 Fe1 69.5(3) . . ?
C4 C5 Fe1 70.8(3) . . ?
C1 C5 H5 125.7 . . ?
C4 C5 H5 125.7 . . ?
Fe1 C5 H5 125.7 . . ?
C14 C13 C12 108.4(4) . . ?
C14 C13 Fe2 70.0(3) . . ?
C12 C13 Fe2 69.4(3) . . ?
C14 C13 H13 125.8 . . ?
C12 C13 H13 125.8 . . ?
Fe2 C13 H13 125.8 . . ?
C13 C14 C15 108.7(4) . . ?
C13 C14 Fe2 69.8(3) . . ?
C15 C14 Fe2 69.6(2) . . ?
C13 C14 H14 125.6 . . ?
C15 C14 H14 125.6 . . ?
Fe2 C14 H14 125.6 . . ?
C17 C16 C20 108.0(5) . . ?
C17 C16 Fe2 69.5(3) . . ?
C20 C16 Fe2 69.7(3) . . ?
C17 C16 H16 126.0 . . ?
C20 C16 H16 126.0 . . ?
Fe2 C16 H16 126.0 . . ?
C7 C8 C9 107.5(6) . . ?
C7 C8 Fe1 70.3(3) . . ?
C9 C8 Fe1 69.7(3) . . ?
C7 C8 H8 126.2 . . ?
C9 C8 H8 126.2 . . ?
Fe1 C8 H8 126.2 . . ?
C4 C3 C2 108.6(5) . . ?
C4 C3 Fe1 71.0(3) . . ?
C2 C3 Fe1 68.8(3) . . ?
C4 C3 H3 125.7 . . ?
C2 C3 H3 125.7 . . ?
Fe1 C3 H3 125.7 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C7 C6 C10 108.4(6) . . ?
C7 C6 Fe1 70.9(3) . . ?
C10 C6 Fe1 69.7(3) . . ?
C7 C6 H6 125.8 . . ?
C10 C6 H6 125.8 . . ?
Fe1 C6 H6 125.8 . . ?
C16 C20 C19 107.7(5) . . ?
C16 C20 Fe2 70.2(3) . . ?
C19 C20 Fe2 69.5(3) . . ?
C16 C20 H20 126.1 . . ?
C19 C20 H20 126.1 . . ?
Fe2 C20 H20 126.1 . . ?
C10 C9 C8 107.3(6) . . ?
C10 C9 Fe1 69.7(4) . . ?
C8 C9 Fe1 70.1(3) . . ?
C10 C9 H9 126.4 . . ?
C8 C9 H9 126.4 . . ?
Fe1 C9 H9 126.4 . . ?
C9 C10 C6 107.8(6) . . ?
C9 C10 Fe1 70.7(4) . . ?
C6 C10 Fe1 70.3(3) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 126.1 . . ?

_refine_diff_density_max         0.704
_refine_diff_density_min         -0.656
_refine_diff_density_rms         0.083

####################################################################### 
# 
# 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_JWC-3
_audit_block_doi                 10.5517/cc1jlwhh
_database_code_depnum_ccdc_archive 'CCDC 1418327'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H20 Cu Fe2 I Te2'
_chemical_formula_weight         829.71

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'
Te Te -0.5308 1.6751 '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'

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

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

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

_cell_length_a                   7.4735(9)
_cell_length_b                   11.6218(14)
_cell_length_c                   13.8275(16)
_cell_angle_alpha                104.7100(10)
_cell_angle_beta                 100.6070(10)
_cell_angle_gamma                96.2980(10)
_cell_volume                     1126.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    5585
_cell_measurement_theta_min      1.58
_cell_measurement_theta_max      26.88

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.447
_exptl_crystal_F_000             768
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    6.120
_shelx_estimated_absorpt_T_min   0.374
_shelx_estimated_absorpt_T_max   0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3741
_exptl_absorpt_correction_T_max  0.7103
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7977
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_av_R_equivalents  0.0227
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.561
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_full        25.002
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.988
_reflns_number_total             3928
_reflns_number_gt                3583
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
There are large residual peak and deepest hole which indeed
in the vicinity of the heavy atom Te1 with the distances of
0.570 and 0.517 for Q1 and Q2, respectively.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0152P)²+16.1376P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3928
_refine_ls_number_parameters     232
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.0986
_refine_ls_wR_factor_gt          0.0961
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I 1.06186(8) 0.82994(5) 0.40417(4) 0.04419(16) Uani 1 1 d . U . . .
Te1 Te 0.81020(7) 0.87914(5) 0.68107(4) 0.03996(13) Uani 1 1 d . . . . .
Te2 Te 0.36600(7) 0.95479(5) 0.70247(4) 0.03996(13) Uani 1 1 d . . . . .
Cu Cu 1.05143(14) 0.96031(10) 0.58725(8) 0.03996(13) Uani 1 1 d . U . . .
Fe1 Fe 0.91561(15) 0.58921(10) 0.69412(9) 0.0327(3) Uani 1 1 d . . . . .
Fe2 Fe 0.44547(16) 1.23971(12) 0.89801(9) 0.0390(3) Uani 1 1 d . . . . .
C21 C 0.5514(11) 0.9098(9) 0.6014(7) 0.043(2) Uani 1 1 d . . . . .
H21A H 0.5745 0.9751 0.5710 0.064 Uiso 1 1 calc R U . . .
H21B H 0.4937 0.8379 0.5465 0.064 Uiso 1 1 calc R U . . .
C1 C 0.7508(11) 0.6904(8) 0.6310(6) 0.0369(18) Uani 1 1 d . . . . .
C2 C 0.8207(12) 0.6157(8) 0.5544(6) 0.0394(19) Uani 1 1 d . . . . .
H2A H 0.8975 0.6434 0.5118 0.047 Uiso 1 1 calc R U . . .
C3 C 0.7635(13) 0.4929(9) 0.5502(7) 0.047(2) Uani 1 1 d . . . . .
H3A H 0.7939 0.4218 0.5047 0.057 Uiso 1 1 calc R U . . .
C4 C 0.6574(12) 0.4929(9) 0.6244(8) 0.051(2) Uani 1 1 d . . . . .
H4A H 0.6012 0.4212 0.6396 0.062 Uiso 1 1 calc R U . . .
C5 C 0.6489(11) 0.6137(9) 0.6751(7) 0.046(2) Uani 1 1 d . . . . .
H5A H 0.5832 0.6400 0.7299 0.056 Uiso 1 1 calc R U . . .
C6 C 1.1136(13) 0.7026(9) 0.8110(8) 0.053(3) Uani 1 1 d . . . . .
H6A H 1.1251 0.7906 0.8351 0.064 Uiso 1 1 calc R U . . .
C7 C 1.1952(12) 0.6375(9) 0.7361(8) 0.050(2) Uani 1 1 d . . . . .
H7A H 1.2735 0.6720 0.6975 0.059 Uiso 1 1 calc R U . . .
C8 C 1.1471(13) 0.5148(9) 0.7263(8) 0.053(2) Uani 1 1 d . . . . .
H8A H 1.1850 0.4489 0.6786 0.064 Uiso 1 1 calc R U . . .
C9 C 1.0342(14) 0.5010(11) 0.7917(9) 0.062(3) Uani 1 1 d . . . . .
H9A H 0.9805 0.4244 0.8003 0.074 Uiso 1 1 calc R U . . .
C10 C 1.0122(14) 0.6175(13) 0.8459(7) 0.069(4) Uani 1 1 d . . . . .
H10A H 0.9408 0.6360 0.8990 0.083 Uiso 1 1 calc R U . . .
C11 C 0.5117(11) 1.1289(8) 0.7761(6) 0.0378(19) Uani 1 1 d . . . . .
C12 C 0.6633(11) 1.1613(9) 0.8620(7) 0.049(2) Uani 1 1 d . . . . .
H12A H 0.7238 1.1061 0.8950 0.059 Uiso 1 1 calc R U . . .
C13 C 0.7123(13) 1.2888(10) 0.8901(7) 0.056(3) Uani 1 1 d . . . . .
H13A H 0.8114 1.3372 0.9474 0.067 Uiso 1 1 calc R U . . .
C14 C 0.5931(13) 1.3340(9) 0.8239(7) 0.051(2) Uani 1 1 d . . . . .
H14A H 0.5946 1.4193 0.8271 0.062 Uiso 1 1 calc R U . . .
C15 C 0.4679(12) 1.2360(8) 0.7525(6) 0.042(2) Uani 1 1 d . . . . .
H15A H 0.3691 1.2410 0.6970 0.051 Uiso 1 1 calc R U . . .
C16 C 0.2365(16) 1.1525(12) 0.9421(9) 0.071(3) Uani 1 1 d . . . . .
H16A H 0.1810 1.0673 0.9125 0.085 Uiso 1 1 calc R U . . .
C17 C 0.3872(16) 1.1979(12) 1.0252(8) 0.064(3) Uani 1 1 d . . . . .
H17A H 0.4552 1.1512 1.0647 0.077 Uiso 1 1 calc R U . . .
C18 C 0.4221(14) 1.3243(11) 1.0420(7) 0.058(3) Uani 1 1 d . . . . .
H18A H 0.5195 1.3810 1.0955 0.069 Uiso 1 1 calc R U . . .
C19 C 0.2926(14) 1.3547(11) 0.9687(8) 0.057(3) Uani 1 1 d . . . . .
H19A H 0.2840 1.4361 0.9625 0.068 Uiso 1 1 calc R U . . .
C20 C 0.1784(13) 1.2490(12) 0.9073(8) 0.063(3) Uani 1 1 d . . . . .
H20A H 0.0753 1.2428 0.8501 0.076 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I Cu 2.6193(12) . ?
I Cu 2.6488(12) 2_776 ?
Te1 C1 2.095(9) . ?
Te1 C21 2.156(8) . ?
Te1 Cu 2.6329(13) . ?
Te2 C11 2.093(8) . ?
Te2 C21 2.156(9) . ?
Te2 Cu 2.6030(11) 1_455 ?
Cu Te2 2.6030(11) 1_655 ?
Cu I 2.6488(12) 2_776 ?
Cu Cu 2.805(2) 2_776 ?
Fe1 C10 2.018(9) . ?
Fe1 C5 2.023(9) . ?
Fe1 C1 2.026(8) . ?
Fe1 C9 2.030(9) . ?
Fe1 C6 2.037(9) . ?
Fe1 C7 2.037(9) . ?
Fe1 C2 2.043(8) . ?
Fe1 C8 2.044(9) . ?
Fe1 C4 2.049(9) . ?
Fe1 C3 2.065(9) . ?
Fe2 C11 2.022(8) . ?
Fe2 C12 2.030(9) . ?
Fe2 C19 2.032(10) . ?
Fe2 C18 2.033(9) . ?
Fe2 C20 2.036(9) . ?
Fe2 C16 2.038(11) . ?
Fe2 C15 2.040(8) . ?
Fe2 C13 2.044(9) . ?
Fe2 C17 2.046(10) . ?
Fe2 C14 2.047(10) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C1 C2 1.409(12) . ?
C1 C5 1.430(12) . ?
C2 C3 1.427(13) . ?
C2 H2A 0.9800 . ?
C3 C4 1.408(14) . ?
C3 H3A 0.9800 . ?
C4 C5 1.415(14) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C7 1.398(14) . ?
C6 C10 1.413(16) . ?
C6 H6A 0.9800 . ?
C7 C8 1.397(14) . ?
C7 H7A 0.9800 . ?
C8 C9 1.372(15) . ?
C8 H8A 0.9800 . ?
C9 C10 1.415(17) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9800 . ?
C11 C15 1.421(13) . ?
C11 C12 1.421(12) . ?
C12 C13 1.419(15) . ?
C12 H12A 0.9800 . ?
C13 C14 1.398(15) . ?
C13 H13A 0.9800 . ?
C14 C15 1.415(13) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9800 . ?
C16 C17 1.398(16) . ?
C16 C20 1.408(17) . ?
C16 H16A 0.9800 . ?
C17 C18 1.414(16) . ?
C17 H17A 0.9800 . ?
C18 C19 1.408(14) . ?
C18 H18A 0.9800 . ?
C19 C20 1.390(16) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Cu I Cu 64.34(4) . 2_776 ?
C1 Te1 C21 96.3(3) . . ?
C1 Te1 Cu 110.4(2) . . ?
C21 Te1 Cu 103.3(3) . . ?
C11 Te2 C21 94.4(3) . . ?
C11 Te2 Cu 111.3(2) . 1_455 ?
C21 Te2 Cu 106.5(2) . 1_455 ?
Te2 Cu I 104.59(4) 1_655 . ?
Te2 Cu Te1 102.73(4) 1_655 . ?
I Cu Te1 118.14(4) . . ?
Te2 Cu I 119.35(4) 1_655 2_776 ?
I Cu I 115.67(4) . 2_776 ?
Te1 Cu I 96.24(4) . 2_776 ?
Te2 Cu Cu 134.27(6) 1_655 2_776 ?
I Cu Cu 58.34(4) . 2_776 ?
Te1 Cu Cu 122.89(6) . 2_776 ?
I Cu Cu 57.32(4) 2_776 2_776 ?
C10 Fe1 C5 106.7(4) . . ?
C10 Fe1 C1 125.0(4) . . ?
C5 Fe1 C1 41.4(3) . . ?
C10 Fe1 C9 40.9(5) . . ?
C5 Fe1 C9 124.0(4) . . ?
C1 Fe1 C9 161.9(4) . . ?
C10 Fe1 C6 40.8(5) . . ?
C5 Fe1 C6 121.0(4) . . ?
C1 Fe1 C6 108.1(4) . . ?
C9 Fe1 C6 68.5(4) . . ?
C10 Fe1 C7 67.7(4) . . ?
C5 Fe1 C7 156.9(4) . . ?
C1 Fe1 C7 122.1(4) . . ?
C9 Fe1 C7 67.4(4) . . ?
C6 Fe1 C7 40.1(4) . . ?
C10 Fe1 C2 162.6(5) . . ?
C5 Fe1 C2 68.5(4) . . ?
C1 Fe1 C2 40.5(3) . . ?
C9 Fe1 C2 155.6(4) . . ?
C6 Fe1 C2 126.2(4) . . ?
C7 Fe1 C2 109.8(4) . . ?
C10 Fe1 C8 67.2(4) . . ?
C5 Fe1 C8 160.5(4) . . ?
C1 Fe1 C8 157.3(4) . . ?
C9 Fe1 C8 39.4(4) . . ?
C6 Fe1 C8 67.4(4) . . ?
C7 Fe1 C8 40.0(4) . . ?
C2 Fe1 C8 122.8(4) . . ?
C10 Fe1 C4 120.1(5) . . ?
C5 Fe1 C4 40.7(4) . . ?
C1 Fe1 C4 68.7(4) . . ?
C9 Fe1 C4 106.8(4) . . ?
C6 Fe1 C4 155.9(4) . . ?
C7 Fe1 C4 161.8(4) . . ?
C2 Fe1 C4 67.8(4) . . ?
C8 Fe1 C4 124.8(4) . . ?
C10 Fe1 C3 154.8(5) . . ?
C5 Fe1 C3 68.3(4) . . ?
C1 Fe1 C3 68.6(4) . . ?
C9 Fe1 C3 119.9(4) . . ?
C6 Fe1 C3 163.0(4) . . ?
C7 Fe1 C3 126.4(4) . . ?
C2 Fe1 C3 40.7(4) . . ?
C8 Fe1 C3 108.8(4) . . ?
C4 Fe1 C3 40.0(4) . . ?
C11 Fe2 C12 41.1(3) . . ?
C11 Fe2 C19 154.9(4) . . ?
C12 Fe2 C19 161.8(4) . . ?
C11 Fe2 C18 163.9(4) . . ?
C12 Fe2 C18 125.4(4) . . ?
C19 Fe2 C18 40.5(4) . . ?
C11 Fe2 C20 121.9(4) . . ?
C12 Fe2 C20 157.1(5) . . ?
C19 Fe2 C20 40.0(5) . . ?
C18 Fe2 C20 67.6(4) . . ?
C11 Fe2 C16 110.4(4) . . ?
C12 Fe2 C16 122.3(5) . . ?
C19 Fe2 C16 67.6(5) . . ?
C18 Fe2 C16 67.4(5) . . ?
C20 Fe2 C16 40.4(5) . . ?
C11 Fe2 C15 41.0(4) . . ?
C12 Fe2 C15 69.0(4) . . ?
C19 Fe2 C15 119.0(4) . . ?
C18 Fe2 C15 153.1(4) . . ?
C20 Fe2 C15 108.2(4) . . ?
C16 Fe2 C15 127.7(4) . . ?
C11 Fe2 C13 68.3(4) . . ?
C12 Fe2 C13 40.8(4) . . ?
C19 Fe2 C13 124.1(5) . . ?
C18 Fe2 C13 106.9(4) . . ?
C20 Fe2 C13 161.0(5) . . ?
C16 Fe2 C13 156.2(5) . . ?
C15 Fe2 C13 68.0(4) . . ?
C11 Fe2 C17 127.5(4) . . ?
C12 Fe2 C17 108.5(4) . . ?
C19 Fe2 C17 68.2(5) . . ?
C18 Fe2 C17 40.6(5) . . ?
C20 Fe2 C17 67.9(4) . . ?
C16 Fe2 C17 40.0(5) . . ?
C15 Fe2 C17 164.8(5) . . ?
C13 Fe2 C17 120.6(5) . . ?
C11 Fe2 C14 68.3(4) . . ?
C12 Fe2 C14 68.4(4) . . ?
C19 Fe2 C14 106.2(4) . . ?
C18 Fe2 C14 118.6(4) . . ?
C20 Fe2 C14 125.1(5) . . ?
C16 Fe2 C14 163.5(5) . . ?
C15 Fe2 C14 40.5(4) . . ?
C13 Fe2 C14 40.0(4) . . ?
C17 Fe2 C14 153.8(5) . . ?
Te2 C21 Te1 111.8(4) . . ?
Te2 C21 H21A 109.2 . . ?
Te1 C21 H21A 109.2 . . ?
Te2 C21 H21B 109.2 . . ?
Te1 C21 H21B 109.2 . . ?
H21A C21 H21B 107.9 . . ?
C2 C1 C5 107.4(8) . . ?
C2 C1 Fe1 70.4(5) . . ?
C5 C1 Fe1 69.2(5) . . ?
C2 C1 Te1 125.8(6) . . ?
C5 C1 Te1 126.5(7) . . ?
Fe1 C1 Te1 120.9(4) . . ?
C1 C2 C3 108.7(8) . . ?
C1 C2 Fe1 69.1(5) . . ?
C3 C2 Fe1 70.5(5) . . ?
C1 C2 H2A 125.6 . . ?
C3 C2 H2A 125.6 . . ?
Fe1 C2 H2A 125.6 . . ?
C4 C3 C2 107.3(8) . . ?
C4 C3 Fe1 69.4(5) . . ?
C2 C3 Fe1 68.9(5) . . ?
C4 C3 H3A 126.3 . . ?
C2 C3 H3A 126.3 . . ?
Fe1 C3 H3A 126.3 . . ?
C3 C4 C5 108.8(8) . . ?
C3 C4 Fe1 70.6(5) . . ?
C5 C4 Fe1 68.7(5) . . ?
C3 C4 H4A 125.6 . . ?
C5 C4 H4A 125.6 . . ?
Fe1 C4 H4A 125.6 . . ?
C4 C5 C1 107.8(8) . . ?
C4 C5 Fe1 70.6(5) . . ?
C1 C5 Fe1 69.4(5) . . ?
C4 C5 H5A 126.1 . . ?
C1 C5 H5A 126.1 . . ?
Fe1 C5 H5A 126.1 . . ?
C7 C6 C10 106.9(9) . . ?
C7 C6 Fe1 69.9(5) . . ?
C10 C6 Fe1 68.9(6) . . ?
C7 C6 H6A 126.5 . . ?
C10 C6 H6A 126.5 . . ?
Fe1 C6 H6A 126.5 . . ?
C8 C7 C6 108.3(9) . . ?
C8 C7 Fe1 70.3(5) . . ?
C6 C7 Fe1 69.9(5) . . ?
C8 C7 H7A 125.9 . . ?
C6 C7 H7A 125.9 . . ?
Fe1 C7 H7A 125.9 . . ?
C9 C8 C7 109.2(10) . . ?
C9 C8 Fe1 69.8(5) . . ?
C7 C8 Fe1 69.7(5) . . ?
C9 C8 H8A 125.4 . . ?
C7 C8 H8A 125.4 . . ?
Fe1 C8 H8A 125.4 . . ?
C8 C9 C10 107.5(10) . . ?
C8 C9 Fe1 70.9(6) . . ?
C10 C9 Fe1 69.1(5) . . ?
C8 C9 H9A 126.2 . . ?
C10 C9 H9A 126.2 . . ?
Fe1 C9 H9A 126.2 . . ?
C6 C10 C9 108.0(9) . . ?
C6 C10 Fe1 70.3(5) . . ?
C9 C10 Fe1 70.0(6) . . ?
C6 C10 H10A 126.0 . . ?
C9 C10 H10A 126.0 . . ?
Fe1 C10 H10A 126.0 . . ?
C15 C11 C12 108.3(8) . . ?
C15 C11 Fe2 70.2(5) . . ?
C12 C11 Fe2 69.8(5) . . ?
C15 C11 Te2 125.5(6) . . ?
C12 C11 Te2 126.1(7) . . ?
Fe2 C11 Te2 122.9(4) . . ?
C13 C12 C11 107.0(9) . . ?
C13 C12 Fe2 70.1(5) . . ?
C11 C12 Fe2 69.2(5) . . ?
C13 C12 H12A 126.5 . . ?
C11 C12 H12A 126.5 . . ?
Fe2 C12 H12A 126.5 . . ?
C14 C13 C12 108.8(8) . . ?
C14 C13 Fe2 70.1(5) . . ?
C12 C13 Fe2 69.1(5) . . ?
C14 C13 H13A 125.6 . . ?
C12 C13 H13A 125.6 . . ?
Fe2 C13 H13A 125.6 . . ?
C13 C14 C15 108.6(9) . . ?
C13 C14 Fe2 69.9(6) . . ?
C15 C14 Fe2 69.5(5) . . ?
C13 C14 H14A 125.7 . . ?
C15 C14 H14A 125.7 . . ?
Fe2 C14 H14A 125.7 . . ?
C14 C15 C11 107.3(8) . . ?
C14 C15 Fe2 70.0(5) . . ?
C11 C15 Fe2 68.9(5) . . ?
C14 C15 H15A 126.3 . . ?
C11 C15 H15A 126.3 . . ?
Fe2 C15 H15A 126.3 . . ?
C17 C16 C20 108.8(11) . . ?
C17 C16 Fe2 70.3(6) . . ?
C20 C16 Fe2 69.7(6) . . ?
C17 C16 H16A 125.6 . . ?
C20 C16 H16A 125.6 . . ?
Fe2 C16 H16A 125.6 . . ?
C16 C17 C18 107.0(10) . . ?
C16 C17 Fe2 69.7(6) . . ?
C18 C17 Fe2 69.2(6) . . ?
C16 C17 H17A 126.5 . . ?
C18 C17 H17A 126.5 . . ?
Fe2 C17 H17A 126.5 . . ?
C19 C18 C17 108.2(10) . . ?
C19 C18 Fe2 69.7(5) . . ?
C17 C18 Fe2 70.2(6) . . ?
C19 C18 H18A 125.9 . . ?
C17 C18 H18A 125.9 . . ?
Fe2 C18 H18A 125.9 . . ?
C20 C19 C18 108.0(11) . . ?
C20 C19 Fe2 70.2(6) . . ?
C18 C19 Fe2 69.8(6) . . ?
C20 C19 H19A 126.0 . . ?
C18 C19 H19A 126.0 . . ?
Fe2 C19 H19A 126.0 . . ?
C19 C20 C16 108.0(10) . . ?
C19 C20 Fe2 69.9(6) . . ?
C16 C20 Fe2 69.9(6) . . ?
C19 C20 H20A 126.0 . . ?
C16 C20 H20A 126.0 . . ?
Fe2 C20 H20A 126.0 . . ?

_refine_diff_density_max         2.422
_refine_diff_density_min         -3.695
_refine_diff_density_rms         0.171

####################################################################### 
# 
# 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_JWC5
_audit_block_doi                 10.5517/cc1jlwjj
_database_code_depnum_ccdc_archive 'CCDC 1418328'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H20 Br Cu Fe2 Te2'
_chemical_formula_weight         782.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   7.532(3)
_cell_length_b                   11.313(4)
_cell_length_c                   13.866(5)
_cell_angle_alpha                104.562(4)
_cell_angle_beta                 101.494(4)
_cell_angle_gamma                96.643(4)
_cell_volume                     1103.4(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2531
_cell_measurement_theta_min      2.77
_cell_measurement_theta_max      25.82

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_F_000             732
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    6.658
_shelx_estimated_absorpt_T_min   0.349
_shelx_estimated_absorpt_T_max   0.416
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3494
_exptl_absorpt_correction_T_max  0.4155
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7747
_diffrn_reflns_av_unetI/netI     0.0513
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.562
_diffrn_reflns_theta_max         25.004
_diffrn_reflns_theta_full        25.004
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             3801
_reflns_number_gt                2955
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL

_refine_special_details          
;
There are large residual peak and deepest hole which indeed
in the vicinity of the heavy atom Te2 with the distances of
0.981 for Q1 and Br with the distances of 2.269 for Q2, 
respectively.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0497P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3801
_refine_ls_number_parameters     244
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_gt           0.0405
_refine_ls_wR_factor_ref         0.1051
_refine_ls_wR_factor_gt          0.0989
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Te1 Te 0.62716(6) 0.55684(4) 0.30574(4) 0.04725(17) Uani 1 1 d . . . . .
Te2 Te 0.18146(6) 0.62184(5) 0.32159(4) 0.04880(17) Uani 1 1 d . . . . .
Br Br 0.96087(12) 0.66005(7) 0.59170(6) 0.0589(2) Uani 1 1 d . . . . .
Cu Cu 0.94128(12) 0.54525(9) 0.41400(8) 0.0557(3) Uani 1 1 d . . . . .
Fe1 Fe 0.55983(13) 0.27026(10) 0.10297(7) 0.0437(3) Uani 1 1 d . . . . .
Fe2 Fe 0.08828(12) 0.92112(9) 0.30684(7) 0.0371(2) Uani 1 1 d . . . . .
C1 C 0.4909(9) 0.3787(7) 0.2262(5) 0.0468(18) Uani 1 1 d . . . . .
C2 C 0.3378(9) 0.3420(8) 0.1376(6) 0.055(2) Uani 1 1 d . . . . .
H2A H 0.2756 0.3984 0.1050 0.066 Uiso 1 1 calc R U . . .
C3 C 0.2940(10) 0.2143(8) 0.1062(6) 0.057(2) Uani 1 1 d . . . . .
H3A H 0.1963 0.1650 0.0470 0.069 Uiso 1 1 calc R U . . .
C5 C 0.5373(10) 0.2662(7) 0.2480(5) 0.0482(18) Uani 1 1 d . . . . .
H5A H 0.6368 0.2610 0.3035 0.058 Uiso 1 1 calc R U . . .
C6 C 0.6148(12) 0.3164(10) -0.0239(7) 0.069(2) Uani 1 1 d . . . . .
H6A H 0.5441 0.3628 -0.0639 0.083 Uiso 1 1 calc R U . . .
C7 C 0.7677(12) 0.3677(9) 0.0633(7) 0.073(3) Uani 1 1 d . . . . .
H7A H 0.8201 0.4559 0.0939 0.088 Uiso 1 1 calc R U . . .
C8 C 0.8287(10) 0.2680(10) 0.0976(6) 0.066(2) Uani 1 1 d . . . . .
H8A H 0.9309 0.2758 0.1563 0.079 Uiso 1 1 calc R U . . .
C9 C 0.7178(12) 0.1575(9) 0.0349(6) 0.065(2) Uani 1 1 d . . . . .
H9A H 0.7296 0.0741 0.0409 0.078 Uiso 1 1 calc R U . . .
C10 C 0.5858(12) 0.1873(9) -0.0408(6) 0.066(2) Uani 1 1 d . . . . .
H10A H 0.4902 0.1275 -0.0953 0.079 Uiso 1 1 calc R U . . .
C11 C 0.2491(8) 0.8154(6) 0.3715(5) 0.0399(16) Uani 1 1 d . . . . .
C12 C 0.3547(9) 0.8949(8) 0.3291(6) 0.052(2) Uani 1 1 d . . . . .
H12A H 0.4203 0.8678 0.2753 0.062 Uiso 1 1 calc R U . . .
C13 C 0.3481(10) 1.0186(8) 0.3792(6) 0.056(2) Uani 1 1 d . . . . .
H13A H 0.4067 1.0926 0.3655 0.067 Uiso 1 1 calc R U . . .
C14 C 0.2413(10) 1.0176(7) 0.4507(6) 0.053(2) Uani 1 1 d . . . . .
H14A H 0.2118 1.0917 0.4945 0.064 Uiso 1 1 calc R U . . .
C15 C 0.1775(9) 0.8949(7) 0.4485(5) 0.0435(17) Uani 1 1 d . . . . .
H15A H 0.1005 0.8683 0.4910 0.052 Uiso 1 1 calc R U . . .
C16 C -0.0090(12) 0.8918(14) 0.1542(6) 0.088(4) Uani 1 1 d . . . . .
H16A H 0.0588 0.8706 0.1006 0.105 Uiso 1 1 calc R U . . .
C17 C -0.1151(11) 0.8074(8) 0.1913(7) 0.066(2) Uani 1 1 d . . . . .
H17A H -0.1335 0.7166 0.1683 0.079 Uiso 1 1 calc R U . . .
C18 C -0.1934(9) 0.8784(8) 0.2619(6) 0.053(2) Uani 1 1 d . . . . .
H18A H -0.2733 0.8459 0.3005 0.063 Uiso 1 1 calc R U . . .
C19 C -0.1358(11) 1.0024(8) 0.2735(7) 0.059(2) Uani 1 1 d . . . . .
H19A H -0.1693 1.0714 0.3210 0.071 Uiso 1 1 calc R U . . .
C20 C -0.0252(12) 1.0139(11) 0.2102(9) 0.080(3) Uani 1 1 d . . . . .
H20A H 0.0324 1.0921 0.2025 0.096 Uiso 1 1 calc R U . . .
C23 C 0.4161(11) 0.1650(8) 0.1737(6) 0.062(2) Uani 1 1 d . . . . .
H23A H 0.4165 0.0771 0.1684 0.075 Uiso 1 1 calc R U . . .
C21 C 0.4379(9) 0.5894(7) 0.4034(5) 0.0480(18) Uani 1 1 d . . . . .
H21A H 0.4926 0.6608 0.4619 0.072 Uiso 1 1 calc R U . . .
H21B H 0.4145 0.5180 0.4288 0.072 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Te1 C1 2.070(7) . ?
Te1 C21 2.154(7) . ?
Te1 Cu 2.5736(13) . ?
Te2 C11 2.091(7) . ?
Te2 C21 2.157(6) . ?
Te2 Cu 2.6048(13) 1_455 ?
Br Cu 2.4457(15) . ?
Br Cu 2.5042(15) 2_766 ?
Cu Br 2.5042(15) 2_766 ?
Cu Te2 2.6048(13) 1_655 ?
Cu Cu 2.849(2) 2_766 ?
Fe1 C2 2.031(7) . ?
Fe1 C9 2.032(8) . ?
Fe1 C1 2.034(7) . ?
Fe1 C10 2.038(7) . ?
Fe1 C3 2.042(7) . ?
Fe1 C8 2.044(7) . ?
Fe1 C7 2.054(8) . ?
Fe1 C6 2.059(8) . ?
Fe1 C5 2.062(7) . ?
Fe1 C23 2.065(8) . ?
Fe2 C20 2.021(8) . ?
Fe2 C17 2.024(7) . ?
Fe2 C16 2.025(8) . ?
Fe2 C11 2.035(7) . ?
Fe2 C12 2.036(7) . ?
Fe2 C19 2.042(7) . ?
Fe2 C14 2.049(7) . ?
Fe2 C18 2.051(7) . ?
Fe2 C15 2.052(6) . ?
Fe2 C13 2.053(7) . ?
C1 C2 1.442(9) . ?
C1 C5 1.444(10) . ?
C2 C3 1.379(11) . ?
C2 H2A 0.9800 . ?
C3 C23 1.440(11) . ?
C3 H3A 0.9800 . ?
C5 C23 1.412(10) . ?
C5 H5A 0.9800 . ?
C6 C10 1.403(13) . ?
C6 C7 1.436(12) . ?
C6 H6A 0.9800 . ?
C7 C8 1.419(13) . ?
C7 H7A 0.9800 . ?
C8 C9 1.393(12) . ?
C8 H8A 0.9800 . ?
C9 C10 1.430(11) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9800 . ?
C11 C12 1.439(9) . ?
C11 C15 1.448(9) . ?
C12 C13 1.409(11) . ?
C12 H12A 0.9800 . ?
C13 C14 1.397(11) . ?
C13 H13A 0.9800 . ?
C14 C15 1.407(10) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9800 . ?
C16 C17 1.432(13) . ?
C16 C20 1.436(14) . ?
C16 H16A 0.9800 . ?
C17 C18 1.378(11) . ?
C17 H17A 0.9800 . ?
C18 C19 1.378(11) . ?
C18 H18A 0.9800 . ?
C19 C20 1.343(12) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
C23 H23A 0.9800 . ?
C21 H21A 0.9700 . ?
C21 H21B 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
C1 Te1 C21 94.0(3) . . ?
C1 Te1 Cu 109.0(2) . . ?
C21 Te1 Cu 109.13(18) . . ?
C11 Te2 C21 95.7(3) . . ?
C11 Te2 Cu 109.96(18) . 1_455 ?
C21 Te2 Cu 103.6(2) . 1_455 ?
Cu Br Cu 70.26(4) . 2_766 ?
Br Cu Br 109.74(4) . 2_766 ?
Br Cu Te1 107.66(5) . . ?
Br Cu Te1 120.46(4) 2_766 . ?
Br Cu Te2 118.30(5) . 1_655 ?
Br Cu Te2 95.98(4) 2_766 1_655 ?
Te1 Cu Te2 104.93(5) . 1_655 ?
Br Cu Cu 55.83(4) . 2_766 ?
Br Cu Cu 53.91(4) 2_766 2_766 ?
Te1 Cu Cu 134.92(6) . 2_766 ?
Te2 Cu Cu 119.91(5) 1_655 2_766 ?
C2 Fe1 C9 161.8(3) . . ?
C2 Fe1 C1 41.5(3) . . ?
C9 Fe1 C1 153.6(3) . . ?
C2 Fe1 C10 125.6(3) . . ?
C9 Fe1 C10 41.2(3) . . ?
C1 Fe1 C10 164.7(3) . . ?
C2 Fe1 C3 39.6(3) . . ?
C9 Fe1 C3 124.5(4) . . ?
C1 Fe1 C3 68.4(3) . . ?
C10 Fe1 C3 106.7(3) . . ?
C2 Fe1 C8 157.6(4) . . ?
C9 Fe1 C8 40.0(4) . . ?
C1 Fe1 C8 121.3(3) . . ?
C10 Fe1 C8 67.9(3) . . ?
C3 Fe1 C8 161.6(4) . . ?
C2 Fe1 C7 123.0(4) . . ?
C9 Fe1 C7 68.0(4) . . ?
C1 Fe1 C7 110.3(3) . . ?
C10 Fe1 C7 67.8(4) . . ?
C3 Fe1 C7 155.6(4) . . ?
C8 Fe1 C7 40.5(4) . . ?
C2 Fe1 C6 109.3(3) . . ?
C9 Fe1 C6 68.5(4) . . ?
C1 Fe1 C6 128.6(4) . . ?
C10 Fe1 C6 40.1(4) . . ?
C3 Fe1 C6 119.6(3) . . ?
C8 Fe1 C6 68.4(4) . . ?
C7 Fe1 C6 40.9(4) . . ?
C2 Fe1 C5 69.0(3) . . ?
C9 Fe1 C5 117.5(3) . . ?
C1 Fe1 C5 41.3(3) . . ?
C10 Fe1 C5 152.0(4) . . ?
C3 Fe1 C5 68.3(3) . . ?
C8 Fe1 C5 107.7(3) . . ?
C7 Fe1 C5 127.9(3) . . ?
C6 Fe1 C5 166.4(4) . . ?
C2 Fe1 C23 68.2(4) . . ?
C9 Fe1 C23 105.1(4) . . ?
C1 Fe1 C23 68.5(3) . . ?
C10 Fe1 C23 118.0(4) . . ?
C3 Fe1 C23 41.0(3) . . ?
C8 Fe1 C23 124.4(4) . . ?
C7 Fe1 C23 163.0(4) . . ?
C6 Fe1 C23 153.0(4) . . ?
C5 Fe1 C23 40.0(3) . . ?
C20 Fe2 C17 68.9(4) . . ?
C20 Fe2 C16 41.6(4) . . ?
C17 Fe2 C16 41.4(4) . . ?
C20 Fe2 C11 162.3(4) . . ?
C17 Fe2 C11 108.6(3) . . ?
C16 Fe2 C11 125.0(4) . . ?
C20 Fe2 C12 124.1(4) . . ?
C17 Fe2 C12 122.7(4) . . ?
C16 Fe2 C12 107.1(3) . . ?
C11 Fe2 C12 41.4(3) . . ?
C20 Fe2 C19 38.6(4) . . ?
C17 Fe2 C19 67.3(3) . . ?
C16 Fe2 C19 67.3(4) . . ?
C11 Fe2 C19 158.0(3) . . ?
C12 Fe2 C19 159.3(3) . . ?
C20 Fe2 C14 119.8(4) . . ?
C17 Fe2 C14 161.8(4) . . ?
C16 Fe2 C14 155.3(5) . . ?
C11 Fe2 C14 68.2(3) . . ?
C12 Fe2 C14 67.7(3) . . ?
C19 Fe2 C14 108.5(3) . . ?
C20 Fe2 C18 66.1(3) . . ?
C17 Fe2 C18 39.5(3) . . ?
C16 Fe2 C18 67.1(3) . . ?
C11 Fe2 C18 123.9(3) . . ?
C12 Fe2 C18 158.9(3) . . ?
C19 Fe2 C18 39.3(3) . . ?
C14 Fe2 C18 126.2(3) . . ?
C20 Fe2 C15 154.2(4) . . ?
C17 Fe2 C15 125.6(3) . . ?
C16 Fe2 C15 163.1(5) . . ?
C11 Fe2 C15 41.5(3) . . ?
C12 Fe2 C15 69.3(3) . . ?
C19 Fe2 C15 121.9(3) . . ?
C14 Fe2 C15 40.1(3) . . ?
C18 Fe2 C15 109.9(3) . . ?
C20 Fe2 C13 106.7(3) . . ?
C17 Fe2 C13 157.4(4) . . ?
C16 Fe2 C13 120.5(4) . . ?
C11 Fe2 C13 68.5(3) . . ?
C12 Fe2 C13 40.3(3) . . ?
C19 Fe2 C13 123.8(3) . . ?
C14 Fe2 C13 39.8(3) . . ?
C18 Fe2 C13 160.4(4) . . ?
C15 Fe2 C13 68.1(3) . . ?
C2 C1 C5 106.9(6) . . ?
C2 C1 Fe1 69.1(4) . . ?
C5 C1 Fe1 70.4(4) . . ?
C2 C1 Te1 127.4(6) . . ?
C5 C1 Te1 125.6(5) . . ?
Fe1 C1 Te1 124.0(3) . . ?
C3 C2 C1 108.6(7) . . ?
C3 C2 Fe1 70.6(4) . . ?
C1 C2 Fe1 69.4(4) . . ?
C3 C2 H2A 125.7 . . ?
C1 C2 H2A 125.7 . . ?
Fe1 C2 H2A 125.7 . . ?
C2 C3 C23 109.0(7) . . ?
C2 C3 Fe1 69.8(4) . . ?
C23 C3 Fe1 70.3(4) . . ?
C2 C3 H3A 125.5 . . ?
C23 C3 H3A 125.5 . . ?
Fe1 C3 H3A 125.5 . . ?
C23 C5 C1 107.8(7) . . ?
C23 C5 Fe1 70.1(4) . . ?
C1 C5 Fe1 68.3(4) . . ?
C23 C5 H5A 126.1 . . ?
C1 C5 H5A 126.1 . . ?
Fe1 C5 H5A 126.1 . . ?
C10 C6 C7 107.0(8) . . ?
C10 C6 Fe1 69.1(5) . . ?
C7 C6 Fe1 69.3(5) . . ?
C10 C6 H6A 126.5 . . ?
C7 C6 H6A 126.5 . . ?
Fe1 C6 H6A 126.5 . . ?
C8 C7 C6 107.8(8) . . ?
C8 C7 Fe1 69.4(5) . . ?
C6 C7 Fe1 69.8(5) . . ?
C8 C7 H7A 126.1 . . ?
C6 C7 H7A 126.1 . . ?
Fe1 C7 H7A 126.1 . . ?
C9 C8 C7 108.7(8) . . ?
C9 C8 Fe1 69.5(4) . . ?
C7 C8 Fe1 70.1(4) . . ?
C9 C8 H8A 125.7 . . ?
C7 C8 H8A 125.7 . . ?
Fe1 C8 H8A 125.7 . . ?
C8 C9 C10 107.7(8) . . ?
C8 C9 Fe1 70.5(5) . . ?
C10 C9 Fe1 69.6(4) . . ?
C8 C9 H9A 126.1 . . ?
C10 C9 H9A 126.1 . . ?
Fe1 C9 H9A 126.1 . . ?
C6 C10 C9 108.8(8) . . ?
C6 C10 Fe1 70.8(5) . . ?
C9 C10 Fe1 69.2(4) . . ?
C6 C10 H10A 125.6 . . ?
C9 C10 H10A 125.6 . . ?
Fe1 C10 H10A 125.6 . . ?
C12 C11 C15 107.2(6) . . ?
C12 C11 Fe2 69.4(4) . . ?
C15 C11 Fe2 69.9(4) . . ?
C12 C11 Te2 127.4(5) . . ?
C15 C11 Te2 125.0(5) . . ?
Fe2 C11 Te2 120.5(3) . . ?
C13 C12 C11 107.8(7) . . ?
C13 C12 Fe2 70.5(4) . . ?
C11 C12 Fe2 69.2(4) . . ?
C13 C12 H12A 126.1 . . ?
C11 C12 H12A 126.1 . . ?
Fe2 C12 H12A 126.1 . . ?
C14 C13 C12 108.3(7) . . ?
C14 C13 Fe2 69.9(4) . . ?
C12 C13 Fe2 69.2(4) . . ?
C14 C13 H13A 125.8 . . ?
C12 C13 H13A 125.8 . . ?
Fe2 C13 H13A 125.8 . . ?
C13 C14 C15 110.2(7) . . ?
C13 C14 Fe2 70.3(4) . . ?
C15 C14 Fe2 70.0(4) . . ?
C13 C14 H14A 124.9 . . ?
C15 C14 H14A 124.9 . . ?
Fe2 C14 H14A 124.9 . . ?
C14 C15 C11 106.5(6) . . ?
C14 C15 Fe2 69.8(4) . . ?
C11 C15 Fe2 68.6(4) . . ?
C14 C15 H15A 126.7 . . ?
C11 C15 H15A 126.7 . . ?
Fe2 C15 H15A 126.7 . . ?
C17 C16 C20 105.9(8) . . ?
C17 C16 Fe2 69.3(4) . . ?
C20 C16 Fe2 69.1(5) . . ?
C17 C16 H16A 127.0 . . ?
C20 C16 H16A 127.0 . . ?
Fe2 C16 H16A 127.0 . . ?
C18 C17 C16 106.6(8) . . ?
C18 C17 Fe2 71.3(4) . . ?
C16 C17 Fe2 69.3(5) . . ?
C18 C17 H17A 126.6 . . ?
C16 C17 H17A 126.6 . . ?
Fe2 C17 H17A 126.6 . . ?
C19 C18 C17 109.7(8) . . ?
C19 C18 Fe2 69.9(4) . . ?
C17 C18 Fe2 69.2(4) . . ?
C19 C18 H18A 125.1 . . ?
C17 C18 H18A 125.1 . . ?
Fe2 C18 H18A 125.1 . . ?
C20 C19 C18 109.4(8) . . ?
C20 C19 Fe2 69.9(5) . . ?
C18 C19 Fe2 70.7(4) . . ?
C20 C19 H19A 125.3 . . ?
C18 C19 H19A 125.3 . . ?
Fe2 C19 H19A 125.3 . . ?
C19 C20 C16 108.3(8) . . ?
C19 C20 Fe2 71.5(5) . . ?
C16 C20 Fe2 69.3(5) . . ?
C19 C20 H20A 125.8 . . ?
C16 C20 H20A 125.8 . . ?
Fe2 C20 H20A 125.8 . . ?
C5 C23 C3 107.7(8) . . ?
C5 C23 Fe1 69.9(4) . . ?
C3 C23 Fe1 68.6(4) . . ?
C5 C23 H23A 126.1 . . ?
C3 C23 H23A 126.1 . . ?
Fe1 C23 H23A 126.1 . . ?
Te1 C21 Te2 111.1(3) . . ?
Te1 C21 H21A 109.4 . . ?
Te2 C21 H21A 109.4 . . ?
Te1 C21 H21B 109.4 . . ?
Te2 C21 H21B 109.4 . . ?
H21A C21 H21B 108.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 -0.6(8) . . . . ?
Fe1 C1 C2 C3 59.9(5) . . . . ?
Te1 C1 C2 C3 177.5(5) . . . . ?
C5 C1 C2 Fe1 -60.5(5) . . . . ?
Te1 C1 C2 Fe1 117.5(5) . . . . ?
C1 C2 C3 C23 0.4(8) . . . . ?
Fe1 C2 C3 C23 59.6(5) . . . . ?
C1 C2 C3 Fe1 -59.2(5) . . . . ?
C2 C1 C5 C23 0.5(8) . . . . ?
Fe1 C1 C5 C23 -59.2(5) . . . . ?
Te1 C1 C5 C23 -177.6(5) . . . . ?
C2 C1 C5 Fe1 59.7(5) . . . . ?
Te1 C1 C5 Fe1 -118.4(5) . . . . ?
C10 C6 C7 C8 0.1(9) . . . . ?
Fe1 C6 C7 C8 59.2(5) . . . . ?
C10 C6 C7 Fe1 -59.1(6) . . . . ?
C6 C7 C8 C9 -0.4(9) . . . . ?
Fe1 C7 C8 C9 59.0(6) . . . . ?
C6 C7 C8 Fe1 -59.4(5) . . . . ?
C7 C8 C9 C10 0.6(9) . . . . ?
Fe1 C8 C9 C10 60.0(5) . . . . ?
C7 C8 C9 Fe1 -59.4(6) . . . . ?
C7 C6 C10 C9 0.3(9) . . . . ?
Fe1 C6 C10 C9 -59.0(5) . . . . ?
C7 C6 C10 Fe1 59.2(5) . . . . ?
C8 C9 C10 C6 -0.5(9) . . . . ?
Fe1 C9 C10 C6 60.0(6) . . . . ?
C8 C9 C10 Fe1 -60.5(5) . . . . ?
C15 C11 C12 C13 0.3(7) . . . . ?
Fe2 C11 C12 C13 60.2(5) . . . . ?
Te2 C11 C12 C13 173.5(5) . . . . ?
C15 C11 C12 Fe2 -59.9(4) . . . . ?
Te2 C11 C12 Fe2 113.3(5) . . . . ?
C11 C12 C13 C14 -0.2(8) . . . . ?
Fe2 C12 C13 C14 59.2(5) . . . . ?
C11 C12 C13 Fe2 -59.4(5) . . . . ?
C12 C13 C14 C15 0.1(8) . . . . ?
Fe2 C13 C14 C15 58.8(5) . . . . ?
C12 C13 C14 Fe2 -58.8(5) . . . . ?
C13 C14 C15 C11 0.1(8) . . . . ?
Fe2 C14 C15 C11 59.1(4) . . . . ?
C13 C14 C15 Fe2 -58.9(5) . . . . ?
C12 C11 C15 C14 -0.3(7) . . . . ?
Fe2 C11 C15 C14 -59.8(4) . . . . ?
Te2 C11 C15 C14 -173.6(5) . . . . ?
C12 C11 C15 Fe2 59.6(4) . . . . ?
Te2 C11 C15 Fe2 -113.8(5) . . . . ?
C20 C16 C17 C18 2.2(8) . . . . ?
Fe2 C16 C17 C18 61.9(5) . . . . ?
C20 C16 C17 Fe2 -59.7(5) . . . . ?
C16 C17 C18 C19 -2.3(8) . . . . ?
Fe2 C17 C18 C19 58.3(5) . . . . ?
C16 C17 C18 Fe2 -60.6(5) . . . . ?
C17 C18 C19 C20 1.5(9) . . . . ?
Fe2 C18 C19 C20 59.3(6) . . . . ?
C17 C18 C19 Fe2 -57.8(5) . . . . ?
C18 C19 C20 C16 0.0(9) . . . . ?
Fe2 C19 C20 C16 59.8(6) . . . . ?
C18 C19 C20 Fe2 -59.8(6) . . . . ?
C17 C16 C20 C19 -1.4(9) . . . . ?
Fe2 C16 C20 C19 -61.2(6) . . . . ?
C17 C16 C20 Fe2 59.8(5) . . . . ?
C1 C5 C23 C3 -0.3(8) . . . . ?
Fe1 C5 C23 C3 -58.4(5) . . . . ?
C1 C5 C23 Fe1 58.1(5) . . . . ?
C2 C3 C23 C5 -0.1(9) . . . . ?
Fe1 C3 C23 C5 59.2(5) . . . . ?
C2 C3 C23 Fe1 -59.3(5) . . . . ?

_refine_diff_density_max         2.186
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.135

####################################################################### 
# 
# 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_jwc4
_audit_block_doi                 10.5517/cc1jlwkk
_database_code_depnum_ccdc_archive 'CCDC 1418329'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H20 Cu Fe2 I Se2'
_chemical_formula_weight         732.43

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

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

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

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

_cell_length_a                   7.219(2)
_cell_length_b                   11.326(3)
_cell_length_c                   14.135(4)
_cell_angle_alpha                106.724(3)
_cell_angle_beta                 101.129(3)
_cell_angle_gamma                93.864(3)
_cell_volume                     1076.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3922
_cell_measurement_theta_min      2.79
_cell_measurement_theta_max      26.37

_exptl_crystal_description       lamellar
_exptl_crystal_colour            maple
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.259
_exptl_crystal_F_000             696
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    7.126
_shelx_estimated_absorpt_T_min   0.360
_shelx_estimated_absorpt_T_max   0.674
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3603
_exptl_absorpt_correction_T_max  0.6744
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7438
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.543
_diffrn_reflns_theta_max         25.005
_diffrn_reflns_theta_full        25.005
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.986
_reflns_number_total             3753
_reflns_number_gt                3176
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0480P)²+5.4746P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3753
_refine_ls_number_parameters     244
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0423
_refine_ls_wR_factor_ref         0.1087
_refine_ls_wR_factor_gt          0.1042
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I I 0.56564(7) 0.32166(4) -0.09432(4) 0.03743(15) Uani 1 1 d . . . . .
Se1 Se 0.31042(9) 0.39064(7) 0.17018(5) 0.03491(19) Uani 1 1 d . U . . .
Se2 Se 0.88356(9) 0.45742(7) 0.19028(6) 0.03461(19) Uani 1 1 d . U . . .
Cu Cu 0.56168(13) 0.46339(9) 0.08649(7) 0.0411(2) Uani 1 1 d . U . . .
Fe1 Fe 0.42174(13) 0.11120(9) 0.20011(8) 0.0316(2) Uani 1 1 d . . . . .
Fe2 Fe 0.93524(13) 0.73211(10) 0.39077(8) 0.0360(3) Uani 1 1 d . . . . .
C1 C 0.2548(9) 0.2157(6) 0.1355(5) 0.0317(15) Uani 1 1 d . . . . .
C2 C 0.3155(10) 0.1240(7) 0.0585(6) 0.0392(17) Uani 1 1 d . . . . .
H2A H 0.3915 0.1411 0.0123 0.047 Uiso 1 1 calc R U . . .
C3 C 0.2534(12) 0.0061(7) 0.0623(7) 0.048(2) Uani 1 1 d . . . . .
H3A H 0.2783 -0.0734 0.0194 0.058 Uiso 1 1 calc R U . . .
C4 C 0.1503(11) 0.0219(9) 0.1400(7) 0.051(2) Uani 1 1 d . . . . .
H4A H 0.0915 -0.0452 0.1597 0.061 Uiso 1 1 calc R U . . .
C5 C 0.1518(9) 0.1508(8) 0.1867(6) 0.0426(19) Uani 1 1 d . . . . .
H5A H 0.0907 0.1885 0.2423 0.051 Uiso 1 1 calc R U . . .
C6 C 0.5372(14) 0.1614(15) 0.3488(7) 0.086(4) Uani 1 1 d . . . . .
H6A H 0.4727 0.1961 0.4037 0.103 Uiso 1 1 calc R U . . .
C7 C 0.5475(16) 0.0341(13) 0.3036(11) 0.090(5) Uani 1 1 d . . . . .
H7A H 0.4932 -0.0365 0.3209 0.108 Uiso 1 1 calc R U . . .
C8 C 0.6572(14) 0.0301(10) 0.2324(9) 0.077(4) Uani 1 1 d . . . . .
H8A H 0.6901 -0.0456 0.1881 0.093 Uiso 1 1 calc R U . . .
C9 C 0.7096(11) 0.1473(11) 0.2333(8) 0.063(3) Uani 1 1 d . . . . .
H9A H 0.7864 0.1702 0.1896 0.075 Uiso 1 1 calc R U . . .
C10 C 0.6388(13) 0.2280(8) 0.3039(8) 0.059(3) Uani 1 1 d . . . . .
H10A H 0.6568 0.3187 0.3203 0.071 Uiso 1 1 calc R U . . .
C11 C 1.0062(9) 0.6194(7) 0.2676(5) 0.0347(16) Uani 1 1 d . . . . .
C12 C 1.1623(10) 0.6477(8) 0.3549(6) 0.046(2) Uani 1 1 d . . . . .
H12A H 1.2236 0.5881 0.3846 0.055 Uiso 1 1 calc R U . . .
C13 C 1.2117(10) 0.7794(8) 0.3884(6) 0.049(2) Uani 1 1 d . . . . .
H13A H 1.3116 0.8266 0.4473 0.059 Uiso 1 1 calc R U . . .
C14 C 1.0921(11) 0.8304(8) 0.3255(6) 0.050(2) Uani 1 1 d . . . . .
H14A H 1.0937 0.9192 0.3329 0.060 Uiso 1 1 calc R U . . .
C15 C 0.9656(10) 0.7329(7) 0.2502(6) 0.0392(17) Uani 1 1 d . . . . .
H15A H 0.8655 0.7424 0.1962 0.047 Uiso 1 1 calc R U . . .
C16 C 0.8664(14) 0.6839(10) 0.5089(8) 0.065(3) Uani 1 1 d . . . . .
H16A H 0.9326 0.6300 0.5433 0.078 Uiso 1 1 calc R U . . .
C17 C 0.9080(11) 0.8112(9) 0.5350(6) 0.052(2) Uani 1 1 d . . . . .
H17A H 1.0095 0.8628 0.5913 0.062 Uiso 1 1 calc R U . . .
C18 C 0.7811(12) 0.8550(9) 0.4676(6) 0.052(2) Uani 1 1 d . . . . .
H18A H 0.7777 0.9418 0.4689 0.062 Uiso 1 1 calc R U . . .
C19 C 0.6615(11) 0.7521(10) 0.3991(7) 0.059(3) Uani 1 1 d . . . . .
H19A H 0.5594 0.7544 0.3431 0.071 Uiso 1 1 calc R U . . .
C20 C 0.7108(14) 0.6441(10) 0.4226(8) 0.071(3) Uani 1 1 d . . . . .
H20A H 0.6489 0.5587 0.3875 0.085 Uiso 1 1 calc R U . . .
C21 C 0.0641(9) 0.4213(7) 0.1008(5) 0.0320(15) Uani 1 1 d . . . . .
H21A H 0.0093 0.3488 0.0432 0.048 Uiso 1 1 calc R U . . .
H21B H 0.0841 0.4910 0.0754 0.048 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I Cu 2.6044(12) . ?
I Cu 2.6400(12) 2_665 ?
Se1 C1 1.894(7) . ?
Se1 C21 1.962(6) . ?
Se1 Cu 2.5606(13) . ?
Se2 C11 1.896(7) . ?
Se2 C21 1.968(7) 1_655 ?
Se2 Cu 2.5136(13) . ?
Cu I 2.6401(12) 2_665 ?
Cu Cu 2.808(2) 2_665 ?
Fe1 C6 2.002(9) . ?
Fe1 C7 2.015(9) . ?
Fe1 C5 2.015(7) . ?
Fe1 C10 2.018(8) . ?
Fe1 C1 2.019(7) . ?
Fe1 C8 2.024(9) . ?
Fe1 C9 2.026(8) . ?
Fe1 C4 2.044(8) . ?
Fe1 C2 2.051(8) . ?
Fe1 C3 2.061(8) . ?
Fe2 C11 2.020(7) . ?
Fe2 C19 2.026(7) . ?
Fe2 C12 2.027(7) . ?
Fe2 C17 2.031(8) . ?
Fe2 C16 2.035(9) . ?
Fe2 C20 2.035(9) . ?
Fe2 C18 2.039(8) . ?
Fe2 C13 2.040(7) . ?
Fe2 C15 2.043(7) . ?
Fe2 C14 2.049(8) . ?
C1 C2 1.431(10) . ?
C1 C5 1.435(10) . ?
C2 C3 1.398(11) . ?
C2 H2A 0.9800 . ?
C3 C4 1.418(12) . ?
C3 H3A 0.9800 . ?
C4 C5 1.417(12) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C10 1.375(16) . ?
C6 C7 1.413(18) . ?
C6 H6A 0.9800 . ?
C7 C8 1.389(18) . ?
C7 H7A 0.9800 . ?
C8 C9 1.352(15) . ?
C8 H8A 0.9800 . ?
C9 C10 1.352(14) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9800 . ?
C11 C15 1.416(11) . ?
C11 C12 1.442(10) . ?
C12 C13 1.425(12) . ?
C12 H12A 0.9800 . ?
C13 C14 1.391(13) . ?
C13 H13A 0.9800 . ?
C14 C15 1.413(11) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9800 . ?
C16 C17 1.377(14) . ?
C16 C20 1.428(15) . ?
C16 H16A 0.9800 . ?
C17 C18 1.411(12) . ?
C17 H17A 0.9800 . ?
C18 C19 1.390(13) . ?
C18 H18A 0.9800 . ?
C19 C20 1.407(15) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
C21 Se2 1.968(7) 1_455 ?
C21 H21A 0.9700 . ?
C21 H21B 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
Cu I Cu 64.74(4) . 2_665 ?
C1 Se1 C21 97.3(3) . . ?
C1 Se1 Cu 114.3(2) . . ?
C21 Se1 Cu 106.6(2) . . ?
C11 Se2 C21 95.8(3) . 1_655 ?
C11 Se2 Cu 111.7(2) . . ?
C21 Se2 Cu 109.08(19) 1_655 . ?
Se2 Cu Se1 107.63(5) . . ?
Se2 Cu I 103.76(4) . . ?
Se1 Cu I 115.85(4) . . ?
Se2 Cu I 120.20(4) . 2_665 ?
Se1 Cu I 94.37(4) . 2_665 ?
I Cu I 115.26(4) . 2_665 ?
Se2 Cu Cu 133.91(6) . 2_665 ?
Se1 Cu Cu 118.43(5) . 2_665 ?
I Cu Cu 58.24(4) . 2_665 ?
I Cu Cu 57.02(3) 2_665 2_665 ?
C6 Fe1 C7 41.2(5) . . ?
C6 Fe1 C5 106.4(4) . . ?
C7 Fe1 C5 123.4(5) . . ?
C6 Fe1 C10 40.0(5) . . ?
C7 Fe1 C10 67.8(4) . . ?
C5 Fe1 C10 121.4(4) . . ?
C6 Fe1 C1 123.0(5) . . ?
C7 Fe1 C1 160.6(6) . . ?
C5 Fe1 C1 41.7(3) . . ?
C10 Fe1 C1 107.4(3) . . ?
C6 Fe1 C8 67.4(5) . . ?
C7 Fe1 C8 40.2(5) . . ?
C5 Fe1 C8 161.2(5) . . ?
C10 Fe1 C8 66.0(4) . . ?
C1 Fe1 C8 156.8(5) . . ?
C6 Fe1 C9 66.7(4) . . ?
C7 Fe1 C9 67.1(4) . . ?
C5 Fe1 C9 156.7(4) . . ?
C10 Fe1 C9 39.1(4) . . ?
C1 Fe1 C9 121.8(4) . . ?
C8 Fe1 C9 39.0(4) . . ?
C6 Fe1 C4 122.2(5) . . ?
C7 Fe1 C4 108.1(4) . . ?
C5 Fe1 C4 40.8(3) . . ?
C10 Fe1 C4 157.5(4) . . ?
C1 Fe1 C4 68.7(3) . . ?
C8 Fe1 C4 126.1(4) . . ?
C9 Fe1 C4 161.8(4) . . ?
C6 Fe1 C2 160.5(5) . . ?
C7 Fe1 C2 157.0(6) . . ?
C5 Fe1 C2 69.2(3) . . ?
C10 Fe1 C2 124.9(4) . . ?
C1 Fe1 C2 41.2(3) . . ?
C8 Fe1 C2 122.7(4) . . ?
C9 Fe1 C2 109.5(4) . . ?
C4 Fe1 C2 67.6(3) . . ?
C6 Fe1 C3 158.1(5) . . ?
C7 Fe1 C3 122.3(5) . . ?
C5 Fe1 C3 68.9(3) . . ?
C10 Fe1 C3 160.7(4) . . ?
C1 Fe1 C3 68.6(3) . . ?
C8 Fe1 C3 109.8(4) . . ?
C9 Fe1 C3 125.8(4) . . ?
C4 Fe1 C3 40.4(4) . . ?
C2 Fe1 C3 39.8(3) . . ?
C11 Fe2 C19 122.6(3) . . ?
C11 Fe2 C12 41.8(3) . . ?
C19 Fe2 C12 158.9(4) . . ?
C11 Fe2 C17 162.5(3) . . ?
C19 Fe2 C17 67.5(3) . . ?
C12 Fe2 C17 123.9(3) . . ?
C11 Fe2 C16 127.1(4) . . ?
C19 Fe2 C16 67.9(4) . . ?
C12 Fe2 C16 108.5(4) . . ?
C17 Fe2 C16 39.6(4) . . ?
C11 Fe2 C20 109.4(3) . . ?
C19 Fe2 C20 40.5(4) . . ?
C12 Fe2 C20 123.0(4) . . ?
C17 Fe2 C20 68.0(4) . . ?
C16 Fe2 C20 41.1(4) . . ?
C11 Fe2 C18 156.2(3) . . ?
C19 Fe2 C18 40.0(4) . . ?
C12 Fe2 C18 159.8(3) . . ?
C17 Fe2 C18 40.6(3) . . ?
C16 Fe2 C18 67.7(4) . . ?
C20 Fe2 C18 68.1(4) . . ?
C11 Fe2 C13 68.9(3) . . ?
C19 Fe2 C13 159.0(4) . . ?
C12 Fe2 C13 41.0(3) . . ?
C17 Fe2 C13 106.7(3) . . ?
C16 Fe2 C13 121.3(4) . . ?
C20 Fe2 C13 158.1(5) . . ?
C18 Fe2 C13 122.5(4) . . ?
C11 Fe2 C15 40.8(3) . . ?
C19 Fe2 C15 108.3(3) . . ?
C12 Fe2 C15 69.1(3) . . ?
C17 Fe2 C15 154.8(4) . . ?
C16 Fe2 C15 164.2(4) . . ?
C20 Fe2 C15 126.1(4) . . ?
C18 Fe2 C15 120.1(3) . . ?
C13 Fe2 C15 67.8(3) . . ?
C11 Fe2 C14 68.5(3) . . ?
C19 Fe2 C14 124.0(4) . . ?
C12 Fe2 C14 68.5(4) . . ?
C17 Fe2 C14 119.6(4) . . ?
C16 Fe2 C14 154.6(4) . . ?
C20 Fe2 C14 161.6(5) . . ?
C18 Fe2 C14 106.0(4) . . ?
C13 Fe2 C14 39.8(4) . . ?
C15 Fe2 C14 40.4(3) . . ?
C2 C1 C5 107.4(7) . . ?
C2 C1 Se1 127.1(5) . . ?
C5 C1 Se1 125.4(6) . . ?
C2 C1 Fe1 70.6(4) . . ?
C5 C1 Fe1 69.0(4) . . ?
Se1 C1 Fe1 123.0(3) . . ?
C3 C2 C1 108.6(7) . . ?
C3 C2 Fe1 70.5(5) . . ?
C1 C2 Fe1 68.2(4) . . ?
C3 C2 H2A 125.7 . . ?
C1 C2 H2A 125.7 . . ?
Fe1 C2 H2A 125.7 . . ?
C2 C3 C4 108.0(7) . . ?
C2 C3 Fe1 69.7(4) . . ?
C4 C3 Fe1 69.2(5) . . ?
C2 C3 H3A 126.0 . . ?
C4 C3 H3A 126.0 . . ?
Fe1 C3 H3A 126.0 . . ?
C5 C4 C3 108.9(7) . . ?
C5 C4 Fe1 68.5(4) . . ?
C3 C4 Fe1 70.4(4) . . ?
C5 C4 H4A 125.6 . . ?
C3 C4 H4A 125.6 . . ?
Fe1 C4 H4A 125.6 . . ?
C4 C5 C1 107.1(7) . . ?
C4 C5 Fe1 70.7(4) . . ?
C1 C5 Fe1 69.3(4) . . ?
C4 C5 H5A 126.4 . . ?
C1 C5 H5A 126.4 . . ?
Fe1 C5 H5A 126.4 . . ?
C10 C6 C7 107.5(10) . . ?
C10 C6 Fe1 70.6(5) . . ?
C7 C6 Fe1 69.9(6) . . ?
C10 C6 H6A 126.2 . . ?
C7 C6 H6A 126.2 . . ?
Fe1 C6 H6A 126.2 . . ?
C8 C7 C6 105.7(9) . . ?
C8 C7 Fe1 70.2(6) . . ?
C6 C7 Fe1 68.9(5) . . ?
C8 C7 H7A 127.1 . . ?
C6 C7 H7A 127.1 . . ?
Fe1 C7 H7A 127.1 . . ?
C9 C8 C7 109.1(10) . . ?
C9 C8 Fe1 70.6(5) . . ?
C7 C8 Fe1 69.5(6) . . ?
C9 C8 H8A 125.4 . . ?
C7 C8 H8A 125.4 . . ?
Fe1 C8 H8A 125.4 . . ?
C8 C9 C10 109.1(10) . . ?
C8 C9 Fe1 70.4(5) . . ?
C10 C9 Fe1 70.2(5) . . ?
C8 C9 H9A 125.5 . . ?
C10 C9 H9A 125.5 . . ?
Fe1 C9 H9A 125.5 . . ?
C9 C10 C6 108.6(9) . . ?
C9 C10 Fe1 70.8(5) . . ?
C6 C10 Fe1 69.4(6) . . ?
C9 C10 H10A 125.7 . . ?
C6 C10 H10A 125.7 . . ?
Fe1 C10 H10A 125.7 . . ?
C15 C11 C12 107.7(7) . . ?
C15 C11 Se2 127.1(5) . . ?
C12 C11 Se2 125.2(6) . . ?
C15 C11 Fe2 70.5(4) . . ?
C12 C11 Fe2 69.4(4) . . ?
Se2 C11 Fe2 126.3(4) . . ?
C13 C12 C11 106.5(7) . . ?
C13 C12 Fe2 70.0(4) . . ?
C11 C12 Fe2 68.8(4) . . ?
C13 C12 H12A 126.8 . . ?
C11 C12 H12A 126.8 . . ?
Fe2 C12 H12A 126.8 . . ?
C14 C13 C12 109.1(7) . . ?
C14 C13 Fe2 70.4(4) . . ?
C12 C13 Fe2 69.0(4) . . ?
C14 C13 H13A 125.5 . . ?
C12 C13 H13A 125.5 . . ?
Fe2 C13 H13A 125.5 . . ?
C13 C14 C15 108.6(8) . . ?
C13 C14 Fe2 69.8(5) . . ?
C15 C14 Fe2 69.6(4) . . ?
C13 C14 H14A 125.7 . . ?
C15 C14 H14A 125.7 . . ?
Fe2 C14 H14A 125.7 . . ?
C14 C15 C11 108.1(7) . . ?
C14 C15 Fe2 70.0(5) . . ?
C11 C15 Fe2 68.7(4) . . ?
C14 C15 H15A 126.0 . . ?
C11 C15 H15A 126.0 . . ?
Fe2 C15 H15A 126.0 . . ?
C17 C16 C20 108.3(9) . . ?
C17 C16 Fe2 70.1(5) . . ?
C20 C16 Fe2 69.5(6) . . ?
C17 C16 H16A 125.9 . . ?
C20 C16 H16A 125.9 . . ?
Fe2 C16 H16A 125.9 . . ?
C16 C17 C18 108.9(8) . . ?
C16 C17 Fe2 70.3(5) . . ?
C18 C17 Fe2 70.0(4) . . ?
C16 C17 H17A 125.6 . . ?
C18 C17 H17A 125.6 . . ?
Fe2 C17 H17A 125.6 . . ?
C19 C18 C17 107.2(9) . . ?
C19 C18 Fe2 69.5(5) . . ?
C17 C18 Fe2 69.4(5) . . ?
C19 C18 H18A 126.4 . . ?
C17 C18 H18A 126.4 . . ?
Fe2 C18 H18A 126.4 . . ?
C18 C19 C20 109.3(8) . . ?
C18 C19 Fe2 70.5(4) . . ?
C20 C19 Fe2 70.1(5) . . ?
C18 C19 H19A 125.3 . . ?
C20 C19 H19A 125.3 . . ?
Fe2 C19 H19A 125.3 . . ?
C19 C20 C16 106.3(9) . . ?
C19 C20 Fe2 69.4(5) . . ?
C16 C20 Fe2 69.4(5) . . ?
C19 C20 H20A 126.8 . . ?
C16 C20 H20A 126.8 . . ?
Fe2 C20 H20A 126.8 . . ?
Se1 C21 Se2 112.5(3) . 1_455 ?
Se1 C21 H21A 109.1 . . ?
Se2 C21 H21A 109.1 1_455 . ?
Se1 C21 H21B 109.1 . . ?
Se2 C21 H21B 109.1 1_455 . ?
H21A C21 H21B 107.8 . . ?

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 102.1(6) . . . . ?
Cu Se1 C1 C2 -9.9(7) . . . . ?
C21 Se1 C1 C5 -81.8(6) . . . . ?
Cu Se1 C1 C5 166.2(5) . . . . ?
C21 Se1 C1 Fe1 -168.2(4) . . . . ?
Cu Se1 C1 Fe1 79.8(4) . . . . ?
C5 C1 C2 C3 -0.4(8) . . . . ?
Se1 C1 C2 C3 176.3(5) . . . . ?
Fe1 C1 C2 C3 59.1(5) . . . . ?
C5 C1 C2 Fe1 -59.5(5) . . . . ?
Se1 C1 C2 Fe1 117.2(5) . . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
Fe1 C2 C3 C4 58.8(5) . . . . ?
C1 C2 C3 Fe1 -57.7(5) . . . . ?
C2 C3 C4 C5 -1.4(9) . . . . ?
Fe1 C3 C4 C5 57.8(5) . . . . ?
C2 C3 C4 Fe1 -59.1(5) . . . . ?
C3 C4 C5 C1 1.1(8) . . . . ?
Fe1 C4 C5 C1 60.0(5) . . . . ?
C3 C4 C5 Fe1 -58.9(5) . . . . ?
C2 C1 C5 C4 -0.4(8) . . . . ?
Se1 C1 C5 C4 -177.2(5) . . . . ?
Fe1 C1 C5 C4 -60.9(5) . . . . ?
C2 C1 C5 Fe1 60.5(5) . . . . ?
Se1 C1 C5 Fe1 -116.2(5) . . . . ?
C10 C6 C7 C8 0.1(11) . . . . ?
Fe1 C6 C7 C8 61.0(7) . . . . ?
C10 C6 C7 Fe1 -60.9(6) . . . . ?
C6 C7 C8 C9 -0.5(11) . . . . ?
Fe1 C7 C8 C9 59.7(7) . . . . ?
C6 C7 C8 Fe1 -60.2(6) . . . . ?
C7 C8 C9 C10 0.7(11) . . . . ?
Fe1 C8 C9 C10 59.7(6) . . . . ?
C7 C8 C9 Fe1 -59.0(7) . . . . ?
C8 C9 C10 C6 -0.6(11) . . . . ?
Fe1 C9 C10 C6 59.3(6) . . . . ?
C8 C9 C10 Fe1 -59.9(6) . . . . ?
C7 C6 C10 C9 0.3(11) . . . . ?
Fe1 C6 C10 C9 -60.1(6) . . . . ?
C7 C6 C10 Fe1 60.4(7) . . . . ?
C21 Se2 C11 C15 93.1(6) 1_655 . . . ?
Cu Se2 C11 C15 -20.1(7) . . . . ?
C21 Se2 C11 C12 -85.7(6) 1_655 . . . ?
Cu Se2 C11 C12 161.1(5) . . . . ?
C21 Se2 C11 Fe2 -174.8(4) 1_655 . . . ?
Cu Se2 C11 Fe2 72.0(5) . . . . ?
C15 C11 C12 C13 0.2(8) . . . . ?
Se2 C11 C12 C13 179.2(5) . . . . ?
Fe2 C11 C12 C13 -60.2(5) . . . . ?
C15 C11 C12 Fe2 60.4(5) . . . . ?
Se2 C11 C12 Fe2 -120.6(5) . . . . ?
C11 C12 C13 C14 0.2(8) . . . . ?
Fe2 C12 C13 C14 -59.2(5) . . . . ?
C11 C12 C13 Fe2 59.4(5) . . . . ?
C12 C13 C14 C15 -0.6(9) . . . . ?
Fe2 C13 C14 C15 -58.9(5) . . . . ?
C12 C13 C14 Fe2 58.3(5) . . . . ?
C13 C14 C15 C11 0.7(8) . . . . ?
Fe2 C14 C15 C11 -58.3(5) . . . . ?
C13 C14 C15 Fe2 59.0(5) . . . . ?
C12 C11 C15 C14 -0.5(8) . . . . ?
Se2 C11 C15 C14 -179.6(5) . . . . ?
Fe2 C11 C15 C14 59.1(5) . . . . ?
C12 C11 C15 Fe2 -59.7(5) . . . . ?
Se2 C11 C15 Fe2 121.3(5) . . . . ?
C20 C16 C17 C18 0.4(9) . . . . ?
Fe2 C16 C17 C18 59.6(6) . . . . ?
C20 C16 C17 Fe2 -59.2(6) . . . . ?
C16 C17 C18 C19 -0.3(9) . . . . ?
Fe2 C17 C18 C19 59.5(5) . . . . ?
C16 C17 C18 Fe2 -59.8(6) . . . . ?
C17 C18 C19 C20 0.1(9) . . . . ?
Fe2 C18 C19 C20 59.5(6) . . . . ?
C17 C18 C19 Fe2 -59.4(5) . . . . ?
C18 C19 C20 C16 0.1(9) . . . . ?
Fe2 C19 C20 C16 59.9(6) . . . . ?
C18 C19 C20 Fe2 -59.8(6) . . . . ?
C17 C16 C20 C19 -0.3(9) . . . . ?
Fe2 C16 C20 C19 -59.9(6) . . . . ?
C17 C16 C20 Fe2 59.6(6) . . . . ?

_refine_diff_density_max         1.625
_refine_diff_density_min         -2.412
_refine_diff_density_rms         0.147

####################################################################### 
# 
# 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_jwc4-3
_audit_block_doi                 10.5517/cc1jlwll
_database_code_depnum_ccdc_archive 'CCDC 1418330'
_audit_update_record             
;
2015-11-13 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H20 Cu2 Fe2 I2 Se2'
_chemical_formula_weight         922.87

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

_space_group_crystal_system      tetragonal
_space_group_IT_number           106
_space_group_name_H-M_alt        'P 42 b c'
_space_group_name_Hall           'P 4c -2ab'

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

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

_cell_length_a                   16.987(6)
_cell_length_b                   16.987(6)
_cell_length_c                   16.186(11)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4671(5)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    4756
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      26.61

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.625
_exptl_crystal_F_000             3440
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.130
_exptl_absorpt_coefficient_mu    8.782
_shelx_estimated_absorpt_T_min   0.286
_shelx_estimated_absorpt_T_max   0.395
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.2862
_exptl_absorpt_correction_T_max  0.3948
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28650
_diffrn_reflns_av_unetI/netI     0.0931
_diffrn_reflns_av_R_equivalents  0.1764
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.695
_diffrn_reflns_theta_max         25.001
_diffrn_reflns_theta_full        25.001
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.980
_reflns_number_total             3823
_reflns_number_gt                2471
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.926
_reflns_Friedel_fraction_max     0.982
_reflns_Friedel_fraction_full    0.982

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

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
 Refined as a 2-component perfect inversion twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Refined as a perfect inversion twin.
;
_refine_ls_abs_structure_Flack   0.5
_chemical_absolute_configuration ?
_refine_ls_number_reflns         3823
_refine_ls_number_parameters     262
_refine_ls_number_restraints     68
_refine_ls_R_factor_all          0.1079
_refine_ls_R_factor_gt           0.0573
_refine_ls_wR_factor_ref         0.1409
_refine_ls_wR_factor_gt          0.1199
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I -0.49495(5) -0.37348(5) 0.08354(5) 0.0501(2) Uani 1 1 d . . . . .
I2 I -0.37079(5) -0.51045(4) -0.11261(5) 0.0473(2) Uani 1 1 d . . . . .
Se1 Se -0.30417(8) -0.50978(7) 0.13534(8) 0.0466(4) Uani 1 1 d . . . . .
Se2 Se -0.30626(7) -0.50291(6) 0.33837(8) 0.0417(3) Uani 1 1 d . . . . .
Cu1 Cu -0.41635(10) -0.50336(9) 0.04203(10) 0.0563(5) Uani 1 1 d . . . . .
Cu2 Cu -0.49267(8) -0.41870(10) -0.07182(10) 0.0519(5) Uani 1 1 d . . . . .
Fe1 Fe -0.16203(11) -0.35727(11) 0.17791(13) 0.0592(6) Uani 1 1 d . . . . .
Fe2 Fe -0.16992(10) -0.62910(10) 0.40978(12) 0.0563(5) Uani 1 1 d . U . . .
C1 C -0.2568(7) -0.4072(6) 0.1304(9) 0.049(4) Uani 1 1 d . . . . .
C2 C -0.2045(9) -0.3857(8) 0.0650(8) 0.072(5) Uani 1 1 d . . . . .
H2A H -0.1804 -0.4205 0.0238 0.087 Uiso 1 1 calc R U . . .
C3 C -0.1911(9) -0.3041(8) 0.0761(9) 0.076(5) Uani 1 1 d . U . . .
H3A H -0.1563 -0.2712 0.0424 0.091 Uiso 1 1 calc R U . . .
C4 C -0.2384(8) -0.2786(10) 0.1362(12) 0.083(5) Uani 1 1 d . U . . .
H4A H -0.2397 -0.2238 0.1550 0.100 Uiso 1 1 calc R U . . .
C5 C -0.2797(7) -0.3394(7) 0.1751(9) 0.061(4) Uani 1 1 d . . . . .
H5A H -0.3163 -0.3358 0.2217 0.074 Uiso 1 1 calc R U . . .
C6 C -0.1262(9) -0.3692(10) 0.2917(11) 0.093(5) Uani 1 1 d . U . . .
H6A H -0.1637 -0.3713 0.3377 0.112 Uiso 1 1 calc R U . . .
C7 C -0.0967(9) -0.3045(10) 0.2680(11) 0.090(5) Uani 1 1 d . U . . .
H7A H -0.1047 -0.2523 0.2923 0.108 Uiso 1 1 calc R U . . .
C8 C -0.0503(9) -0.3236(9) 0.2019(11) 0.086(5) Uani 1 1 d . U . . .
H8A H -0.0202 -0.2857 0.1689 0.104 Uiso 1 1 calc R U . . .
C9 C -0.0510(9) -0.4037(8) 0.1892(11) 0.088(5) Uani 1 1 d . U . . .
H9A H -0.0211 -0.4343 0.1486 0.106 Uiso 1 1 calc R U . . .
C10 C -0.1039(8) -0.4325(9) 0.2542(11) 0.088(5) Uani 1 1 d . U . . .
H10A H -0.1173 -0.4872 0.2675 0.105 Uiso 1 1 calc R U . . .
C11 C -0.0844(7) -0.5534(9) 0.4337(10) 0.0747(13) Uani 1 1 d . U . . .
H11A H -0.0623 -0.5153 0.3947 0.090 Uiso 1 1 calc R U . . .
C12 C -0.1508(10) -0.5387(10) 0.4912(12) 0.096(2) Uani 1 1 d . U . . .
H12A H -0.1816 -0.4902 0.4975 0.115 Uiso 1 1 calc R U . . .
C13 C -0.1613(9) -0.6056(8) 0.5292(9) 0.075(2) Uani 1 1 d . U . . .
H13A H -0.2036 -0.6153 0.5692 0.089 Uiso 1 1 calc R U . . .
C14 C -0.1068(7) -0.6586(9) 0.5091(10) 0.0695(12) Uani 1 1 d . U . . .
H14A H -0.1020 -0.7117 0.5324 0.083 Uiso 1 1 calc R U . . .
C15 C -0.0576(8) -0.6258(8) 0.4468(10) 0.0707(12) Uani 1 1 d . U . . .
H15A H -0.0124 -0.6510 0.4201 0.085 Uiso 1 1 calc R U . . .
C16 C -0.2613(6) -0.6047(6) 0.3373(8) 0.047(3) Uani 1 1 d . . . . .
C17 C -0.1955(8) -0.6282(7) 0.2859(8) 0.062(4) Uani 1 1 d . . . . .
H17A H -0.1697 -0.5961 0.2435 0.075 Uiso 1 1 calc R U . . .
C18 C -0.1701(10) -0.7049(8) 0.3150(12) 0.090(6) Uani 1 1 d . . . . .
H18A H -0.1255 -0.7359 0.2946 0.108 Uiso 1 1 calc R U . . .
C19 C -0.2259(7) -0.7280(8) 0.3713(10) 0.071(5) Uani 1 1 d . . . . .
H19A H -0.2248 -0.7783 0.4010 0.085 Uiso 1 1 calc R U . . .
C20 C -0.2782(7) -0.6680(7) 0.3879(8) 0.059(4) Uani 1 1 d . . . . .
H20A H -0.3210 -0.6702 0.4284 0.071 Uiso 1 1 calc R U . . .
C21 C -0.3649(6) -0.5027(7) 0.2368(14) 0.059(3) Uani 1 1 d . . . . .
H21A H -0.3958 -0.4547 0.2348 0.071 Uiso 1 1 calc R U . . .
H21B H -0.4015 -0.5465 0.2381 0.071 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Cu2 2.630(2) . ?
I1 Cu1 2.664(2) 3_445 ?
I1 Cu1 2.665(2) . ?
I2 Cu1 2.623(2) . ?
I2 Cu2 2.6742(19) . ?
I2 Cu2 2.6952(19) 3_445 ?
Se1 C1 1.922(11) . ?
Se1 C21 1.94(2) . ?
Se1 Cu1 2.434(2) . ?
Se2 C16 1.891(11) . ?
Se2 C21 1.92(2) . ?
Se2 Cu2 2.401(2) 4_545 ?
Cu1 I1 2.664(2) 3_445 ?
Cu1 Cu2 2.673(2) . ?
Cu1 Cu2 2.746(2) 3_445 ?
Cu1 Cu1 2.844(4) 3_445 ?
Cu2 Se2 2.402(2) 2_454 ?
Cu2 I2 2.6952(19) 3_445 ?
Cu2 Cu1 2.746(2) 3_445 ?
Cu2 Cu2 2.773(3) 3_445 ?
Fe1 C3 1.943(15) . ?
Fe1 C6 1.950(17) . ?
Fe1 C1 1.976(12) . ?
Fe1 C4 1.981(15) . ?
Fe1 C8 2.020(15) . ?
Fe1 C5 2.022(12) . ?
Fe1 C2 2.023(13) . ?
Fe1 C10 2.033(15) . ?
Fe1 C7 2.041(17) . ?
Fe1 C9 2.052(15) . ?
Fe2 C11 1.979(14) . ?
Fe2 C13 1.979(15) . ?
Fe2 C20 1.986(12) . ?
Fe2 C16 1.989(11) . ?
Fe2 C14 1.997(15) . ?
Fe2 C15 2.001(14) . ?
Fe2 C18 2.002(17) . ?
Fe2 C19 2.029(13) . ?
Fe2 C12 2.050(18) . ?
Fe2 C17 2.051(14) . ?
C1 C5 1.414(17) . ?
C1 C2 1.430(19) . ?
C2 C3 1.416(18) . ?
C2 H2A 0.9800 . ?
C3 C4 1.33(2) . ?
C3 H3A 0.9800 . ?
C4 C5 1.40(2) . ?
C4 H4A 0.9800 . ?
C5 H5A 0.9800 . ?
C6 C7 1.27(2) . ?
C6 C10 1.29(2) . ?
C6 H6A 0.9800 . ?
C7 C8 1.37(2) . ?
C7 H7A 0.9800 . ?
C8 C9 1.38(2) . ?
C8 H8A 0.9800 . ?
C9 C10 1.47(2) . ?
C9 H9A 0.9800 . ?
C10 H10A 0.9800 . ?
C11 C15 1.328(19) . ?
C11 C12 1.48(2) . ?
C11 H11A 0.9800 . ?
C12 C13 1.31(2) . ?
C12 H12A 0.9800 . ?
C13 C14 1.332(19) . ?
C13 H13A 0.9800 . ?
C14 C15 1.42(2) . ?
C14 H14A 0.9800 . ?
C15 H15A 0.9800 . ?
C16 C20 1.382(17) . ?
C16 C17 1.448(18) . ?
C17 C18 1.450(18) . ?
C17 H17A 0.9800 . ?
C18 C19 1.37(2) . ?
C18 H18A 0.9800 . ?
C19 C20 1.378(17) . ?
C19 H19A 0.9800 . ?
C20 H20A 0.9800 . ?
C21 H21A 0.9700 . ?
C21 H21B 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
Cu2 I1 Cu1 62.48(5) . 3_445 ?
Cu2 I1 Cu1 60.64(5) . . ?
Cu1 I1 Cu1 64.52(7) 3_445 . ?
Cu1 I2 Cu2 60.61(5) . . ?
Cu1 I2 Cu2 62.15(5) . 3_445 ?
Cu2 I2 Cu2 62.20(6) . 3_445 ?
C1 Se1 C21 101.6(5) . . ?
C1 Se1 Cu1 105.1(4) . . ?
C21 Se1 Cu1 96.1(5) . . ?
C16 Se2 C21 101.7(5) . . ?
C16 Se2 Cu2 107.4(4) . 4_545 ?
C21 Se2 Cu2 96.1(4) . 4_545 ?
Se1 Cu1 I2 111.05(8) . . ?
Se1 Cu1 I1 104.54(7) . 3_445 ?
I2 Cu1 I1 111.80(6) . 3_445 ?
Se1 Cu1 I1 105.84(7) . . ?
I2 Cu1 I1 115.24(6) . . ?
I1 Cu1 I1 107.64(7) 3_445 . ?
Se1 Cu1 Cu2 146.27(8) . . ?
I2 Cu1 Cu2 60.65(6) . . ?
I1 Cu1 Cu2 108.78(8) 3_445 . ?
I1 Cu1 Cu2 59.03(6) . . ?
Se1 Cu1 Cu2 146.68(8) . 3_445 ?
I2 Cu1 Cu2 60.22(6) . 3_445 ?
I1 Cu1 Cu2 58.14(6) 3_445 3_445 ?
I1 Cu1 Cu2 106.64(7) . 3_445 ?
Cu2 Cu1 Cu2 61.56(8) . 3_445 ?
Se1 Cu1 Cu1 141.63(5) . 3_445 ?
I2 Cu1 Cu1 107.26(4) . 3_445 ?
I1 Cu1 Cu1 57.75(6) 3_445 3_445 ?
I1 Cu1 Cu1 57.73(6) . 3_445 ?
Cu2 Cu1 Cu1 59.59(6) . 3_445 ?
Cu2 Cu1 Cu1 57.10(6) 3_445 3_445 ?
Se2 Cu2 I1 110.25(8) 2_454 . ?
Se2 Cu2 Cu1 149.37(8) 2_454 . ?
I1 Cu2 Cu1 60.33(6) . . ?
Se2 Cu2 I2 109.78(7) 2_454 . ?
I1 Cu2 I2 114.70(6) . . ?
Cu1 Cu2 I2 58.75(6) . . ?
Se2 Cu2 I2 100.36(6) 2_454 3_445 ?
I1 Cu2 I2 110.61(6) . 3_445 ?
Cu1 Cu2 I2 110.24(7) . 3_445 ?
I2 Cu2 I2 110.21(6) . 3_445 ?
Se2 Cu2 Cu1 140.56(8) 2_454 3_445 ?
I1 Cu2 Cu1 59.38(6) . 3_445 ?
Cu1 Cu2 Cu1 63.31(8) . 3_445 ?
I2 Cu2 Cu1 108.69(7) . 3_445 ?
I2 Cu2 Cu1 57.63(6) 3_445 3_445 ?
Se2 Cu2 Cu2 142.12(5) 2_454 3_445 ?
I1 Cu2 Cu2 106.83(4) . 3_445 ?
Cu1 Cu2 Cu2 60.51(6) . 3_445 ?
I2 Cu2 Cu2 59.27(6) . 3_445 ?
I2 Cu2 Cu2 58.53(5) 3_445 3_445 ?
Cu1 Cu2 Cu2 57.94(6) 3_445 3_445 ?
C3 Fe1 C6 158.2(6) . . ?
C3 Fe1 C1 70.2(6) . . ?
C6 Fe1 C1 125.3(6) . . ?
C3 Fe1 C4 39.7(7) . . ?
C6 Fe1 C4 126.6(7) . . ?
C1 Fe1 C4 67.8(6) . . ?
C3 Fe1 C8 105.7(6) . . ?
C6 Fe1 C8 63.6(7) . . ?
C1 Fe1 C8 164.2(6) . . ?
C4 Fe1 C8 119.3(6) . . ?
C3 Fe1 C5 70.1(6) . . ?
C6 Fe1 C5 110.2(7) . . ?
C1 Fe1 C5 41.4(5) . . ?
C4 Fe1 C5 40.9(6) . . ?
C8 Fe1 C5 152.9(6) . . ?
C3 Fe1 C2 41.8(5) . . ?
C6 Fe1 C2 159.9(6) . . ?
C1 Fe1 C2 41.9(6) . . ?
C4 Fe1 C2 67.6(7) . . ?
C8 Fe1 C2 125.2(7) . . ?
C5 Fe1 C2 70.3(6) . . ?
C3 Fe1 C10 158.5(7) . . ?
C6 Fe1 C10 37.8(6) . . ?
C1 Fe1 C10 111.3(5) . . ?
C4 Fe1 C10 161.7(7) . . ?
C8 Fe1 C10 66.7(6) . . ?
C5 Fe1 C10 126.0(6) . . ?
C2 Fe1 C10 124.9(6) . . ?
C3 Fe1 C7 122.7(6) . . ?
C6 Fe1 C7 37.0(6) . . ?
C1 Fe1 C7 155.5(6) . . ?
C4 Fe1 C7 107.7(7) . . ?
C8 Fe1 C7 39.4(6) . . ?
C5 Fe1 C7 119.2(6) . . ?
C2 Fe1 C7 160.8(6) . . ?
C10 Fe1 C7 65.0(6) . . ?
C3 Fe1 C9 119.2(7) . . ?
C6 Fe1 C9 65.8(7) . . ?
C1 Fe1 C9 128.2(5) . . ?
C4 Fe1 C9 153.0(7) . . ?
C8 Fe1 C9 39.5(6) . . ?
C5 Fe1 C9 165.5(6) . . ?
C2 Fe1 C9 108.4(6) . . ?
C10 Fe1 C9 42.1(6) . . ?
C7 Fe1 C9 66.8(6) . . ?
C11 Fe2 C13 67.9(6) . . ?
C11 Fe2 C20 158.6(5) . . ?
C13 Fe2 C20 108.0(6) . . ?
C11 Fe2 C16 123.6(5) . . ?
C13 Fe2 C16 126.3(6) . . ?
C20 Fe2 C16 40.7(5) . . ?
C11 Fe2 C14 67.1(6) . . ?
C13 Fe2 C14 39.1(6) . . ?
C20 Fe2 C14 123.9(6) . . ?
C16 Fe2 C14 161.2(5) . . ?
C11 Fe2 C15 39.0(5) . . ?
C13 Fe2 C15 68.4(6) . . ?
C20 Fe2 C15 161.1(5) . . ?
C16 Fe2 C15 156.2(6) . . ?
C14 Fe2 C15 41.7(6) . . ?
C11 Fe2 C18 124.7(7) . . ?
C13 Fe2 C18 151.4(6) . . ?
C20 Fe2 C18 69.4(6) . . ?
C16 Fe2 C18 71.4(6) . . ?
C14 Fe2 C18 117.1(6) . . ?
C15 Fe2 C18 104.4(6) . . ?
C11 Fe2 C19 160.5(6) . . ?
C13 Fe2 C19 120.1(6) . . ?
C20 Fe2 C19 40.1(5) . . ?
C16 Fe2 C19 68.0(5) . . ?
C14 Fe2 C19 106.9(6) . . ?
C15 Fe2 C19 124.2(5) . . ?
C18 Fe2 C19 39.8(6) . . ?
C11 Fe2 C12 43.2(6) . . ?
C13 Fe2 C12 37.7(6) . . ?
C20 Fe2 C12 120.7(6) . . ?
C16 Fe2 C12 110.3(6) . . ?
C14 Fe2 C12 65.5(6) . . ?
C15 Fe2 C12 68.6(6) . . ?
C18 Fe2 C12 167.0(7) . . ?
C19 Fe2 C12 153.1(7) . . ?
C11 Fe2 C17 110.0(6) . . ?
C13 Fe2 C17 165.6(5) . . ?
C20 Fe2 C17 68.4(5) . . ?
C16 Fe2 C17 42.0(5) . . ?
C14 Fe2 C17 154.5(6) . . ?
C15 Fe2 C17 119.6(6) . . ?
C18 Fe2 C17 41.9(5) . . ?
C19 Fe2 C17 66.9(6) . . ?
C12 Fe2 C17 131.0(6) . . ?
C5 C1 C2 110.0(10) . . ?
C5 C1 Se1 127.0(10) . . ?
C2 C1 Se1 121.5(9) . . ?
C5 C1 Fe1 71.0(7) . . ?
C2 C1 Fe1 70.8(7) . . ?
Se1 C1 Fe1 135.5(6) . . ?
C3 C2 C1 104.8(11) . . ?
C3 C2 Fe1 66.1(8) . . ?
C1 C2 Fe1 67.3(7) . . ?
C3 C2 H2A 127.6 . . ?
C1 C2 H2A 127.6 . . ?
Fe1 C2 H2A 127.6 . . ?
C4 C3 C2 108.3(14) . . ?
C4 C3 Fe1 71.7(10) . . ?
C2 C3 Fe1 72.2(8) . . ?
C4 C3 H3A 125.8 . . ?
C2 C3 H3A 125.8 . . ?
Fe1 C3 H3A 125.8 . . ?
C3 C4 C5 113.0(14) . . ?
C3 C4 Fe1 68.6(9) . . ?
C5 C4 Fe1 71.1(9) . . ?
C3 C4 H4A 123.3 . . ?
C5 C4 H4A 123.3 . . ?
Fe1 C4 H4A 123.3 . . ?
C4 C5 C1 103.4(13) . . ?
C4 C5 Fe1 68.0(8) . . ?
C1 C5 Fe1 67.5(7) . . ?
C4 C5 H5A 128.3 . . ?
C1 C5 H5A 128.3 . . ?
Fe1 C5 H5A 128.3 . . ?
C7 C6 C10 117.6(17) . . ?
C7 C6 Fe1 75.4(11) . . ?
C10 C6 Fe1 74.6(11) . . ?
C7 C6 H6A 121.2 . . ?
C10 C6 H6A 121.2 . . ?
Fe1 C6 H6A 121.2 . . ?
C6 C7 C8 105.0(16) . . ?
C6 C7 Fe1 67.7(10) . . ?
C8 C7 Fe1 69.5(10) . . ?
C6 C7 H7A 127.5 . . ?
C8 C7 H7A 127.5 . . ?
Fe1 C7 H7A 127.5 . . ?
C7 C8 C9 110.3(15) . . ?
C7 C8 Fe1 71.1(9) . . ?
C9 C8 Fe1 71.5(9) . . ?
C7 C8 H8A 124.8 . . ?
C9 C8 H8A 124.8 . . ?
Fe1 C8 H8A 124.8 . . ?
C8 C9 C10 103.1(14) . . ?
C8 C9 Fe1 69.0(9) . . ?
C10 C9 Fe1 68.2(8) . . ?
C8 C9 H9A 128.4 . . ?
C10 C9 H9A 128.4 . . ?
Fe1 C9 H9A 128.4 . . ?
C6 C10 C9 103.9(14) . . ?
C6 C10 Fe1 67.6(10) . . ?
C9 C10 Fe1 69.7(9) . . ?
C6 C10 H10A 128.0 . . ?
C9 C10 H10A 128.0 . . ?
Fe1 C10 H10A 128.0 . . ?
C15 C11 C12 108.4(14) . . ?
C15 C11 Fe2 71.4(9) . . ?
C12 C11 Fe2 71.0(9) . . ?
C15 C11 H11A 125.7 . . ?
C12 C11 H11A 125.7 . . ?
Fe2 C11 H11A 125.7 . . ?
C13 C12 C11 104.6(14) . . ?
C13 C12 Fe2 68.2(10) . . ?
C11 C12 Fe2 65.8(9) . . ?
C13 C12 H12A 127.7 . . ?
C11 C12 H12A 127.7 . . ?
Fe2 C12 H12A 127.7 . . ?
C12 C13 C14 112.3(15) . . ?
C12 C13 Fe2 74.1(11) . . ?
C14 C13 Fe2 71.2(9) . . ?
C12 C13 H13A 123.9 . . ?
C14 C13 H13A 123.9 . . ?
Fe2 C13 H13A 123.9 . . ?
C13 C14 C15 108.4(13) . . ?
C13 C14 Fe2 69.7(9) . . ?
C15 C14 Fe2 69.3(9) . . ?
C13 C14 H14A 125.8 . . ?
C15 C14 H14A 125.8 . . ?
Fe2 C14 H14A 125.8 . . ?
C11 C15 C14 106.0(13) . . ?
C11 C15 Fe2 69.6(8) . . ?
C14 C15 Fe2 69.0(8) . . ?
C11 C15 H15A 127.0 . . ?
C14 C15 H15A 127.0 . . ?
Fe2 C15 H15A 127.0 . . ?
C20 C16 C17 106.6(10) . . ?
C20 C16 Se2 128.5(9) . . ?
C17 C16 Se2 124.7(9) . . ?
C20 C16 Fe2 69.5(7) . . ?
C17 C16 Fe2 71.3(7) . . ?
Se2 C16 Fe2 120.0(6) . . ?
C16 C17 C18 106.9(12) . . ?
C16 C17 Fe2 66.7(7) . . ?
C18 C17 Fe2 67.2(9) . . ?
C16 C17 H17A 126.4 . . ?
C18 C17 H17A 126.4 . . ?
Fe2 C17 H17A 126.4 . . ?
C19 C18 C17 105.5(13) . . ?
C19 C18 Fe2 71.1(10) . . ?
C17 C18 Fe2 70.8(8) . . ?
C19 C18 H18A 127.1 . . ?
C17 C18 H18A 127.1 . . ?
Fe2 C18 H18A 127.1 . . ?
C18 C19 C20 111.2(12) . . ?
C18 C19 Fe2 69.1(8) . . ?
C20 C19 Fe2 68.2(7) . . ?
C18 C19 H19A 124.2 . . ?
C20 C19 H19A 124.2 . . ?
Fe2 C19 H19A 124.2 . . ?
C19 C20 C16 109.0(12) . . ?
C19 C20 Fe2 71.6(7) . . ?
C16 C20 Fe2 69.8(7) . . ?
C19 C20 H20A 125.5 . . ?
C16 C20 H20A 125.5 . . ?
Fe2 C20 H20A 125.5 . . ?
Se2 C21 Se1 116.6(5) . . ?
Se2 C21 H21A 108.1 . . ?
Se1 C21 H21A 108.1 . . ?
Se2 C21 H21B 108.1 . . ?
Se1 C21 H21B 108.1 . . ?
H21A C21 H21B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C5 C1 C2 C3 4.9(15) . . . . ?
Se1 C1 C2 C3 172.1(9) . . . . ?
Fe1 C1 C2 C3 -55.6(9) . . . . ?
C5 C1 C2 Fe1 60.5(9) . . . . ?
Se1 C1 C2 Fe1 -132.3(9) . . . . ?
C1 C2 C3 C4 -6.6(17) . . . . ?
Fe1 C2 C3 C4 -63.0(11) . . . . ?
C1 C2 C3 Fe1 56.3(9) . . . . ?
C2 C3 C4 C5 6.3(19) . . . . ?
Fe1 C3 C4 C5 -57.1(12) . . . . ?
C2 C3 C4 Fe1 63.3(10) . . . . ?
C3 C4 C5 C1 -3.0(18) . . . . ?
Fe1 C4 C5 C1 -58.7(9) . . . . ?
C3 C4 C5 Fe1 55.6(12) . . . . ?
C2 C1 C5 C4 -1.4(15) . . . . ?
Se1 C1 C5 C4 -167.7(11) . . . . ?
Fe1 C1 C5 C4 59.0(9) . . . . ?
C2 C1 C5 Fe1 -60.4(9) . . . . ?
Se1 C1 C5 Fe1 133.3(11) . . . . ?
C10 C6 C7 C8 4(2) . . . . ?
Fe1 C6 C7 C8 -59.9(12) . . . . ?
C10 C6 C7 Fe1 63.5(15) . . . . ?
C6 C7 C8 C9 -2.4(19) . . . . ?
Fe1 C7 C8 C9 -61.1(12) . . . . ?
C6 C7 C8 Fe1 58.6(12) . . . . ?
C7 C8 C9 C10 0.7(18) . . . . ?
Fe1 C8 C9 C10 -60.2(10) . . . . ?
C7 C8 C9 Fe1 60.8(12) . . . . ?
C7 C6 C10 C9 -3(2) . . . . ?
Fe1 C6 C10 C9 60.7(11) . . . . ?
C7 C6 C10 Fe1 -63.9(15) . . . . ?
C8 C9 C10 C6 1.3(17) . . . . ?
Fe1 C9 C10 C6 -59.4(11) . . . . ?
C8 C9 C10 Fe1 60.7(11) . . . . ?
C15 C11 C12 C13 -4.5(18) . . . . ?
Fe2 C11 C12 C13 57.5(12) . . . . ?
C15 C11 C12 Fe2 -61.9(11) . . . . ?
C11 C12 C13 C14 5.4(19) . . . . ?
Fe2 C12 C13 C14 61.3(12) . . . . ?
C11 C12 C13 Fe2 -55.9(11) . . . . ?
C12 C13 C14 C15 -4(2) . . . . ?
Fe2 C13 C14 C15 58.6(11) . . . . ?
C12 C13 C14 Fe2 -63.1(13) . . . . ?
C12 C11 C15 C14 1.9(17) . . . . ?
Fe2 C11 C15 C14 -59.7(10) . . . . ?
C12 C11 C15 Fe2 61.6(11) . . . . ?
C13 C14 C15 C11 1.3(17) . . . . ?
Fe2 C14 C15 C11 60.1(10) . . . . ?
C13 C14 C15 Fe2 -58.9(11) . . . . ?
C21 Se2 C16 C20 -111.0(12) . . . . ?
Cu2 Se2 C16 C20 -10.7(12) 4_545 . . . ?
C21 Se2 C16 C17 75.2(11) . . . . ?
Cu2 Se2 C16 C17 175.4(9) 4_545 . . . ?
C21 Se2 C16 Fe2 162.3(7) . . . . ?
Cu2 Se2 C16 Fe2 -97.5(6) 4_545 . . . ?
C20 C16 C17 C18 -5.7(15) . . . . ?
Se2 C16 C17 C18 169.3(10) . . . . ?
Fe2 C16 C17 C18 55.2(10) . . . . ?
C20 C16 C17 Fe2 -60.9(8) . . . . ?
Se2 C16 C17 Fe2 114.1(9) . . . . ?
C16 C17 C18 C19 8.3(16) . . . . ?
Fe2 C17 C18 C19 63.1(11) . . . . ?
C16 C17 C18 Fe2 -54.9(9) . . . . ?
C17 C18 C19 C20 -8.0(18) . . . . ?
Fe2 C18 C19 C20 54.9(11) . . . . ?
C17 C18 C19 Fe2 -63.0(10) . . . . ?
C18 C19 C20 C16 4.6(17) . . . . ?
Fe2 C19 C20 C16 60.0(9) . . . . ?
C18 C19 C20 Fe2 -55.4(12) . . . . ?
C17 C16 C20 C19 0.9(14) . . . . ?
Se2 C16 C20 C19 -173.8(10) . . . . ?
Fe2 C16 C20 C19 -61.1(9) . . . . ?
C17 C16 C20 Fe2 62.0(8) . . . . ?
Se2 C16 C20 Fe2 -112.7(10) . . . . ?

_refine_diff_density_max         1.078
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.196

####################################################################### 
# 
# 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_twin4
_audit_block_doi                 10.5517/cc1jlwmm
_database_code_depnum_ccdc_archive 'CCDC 1418331'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2015-11-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H29 Cu2 Fe2 I2 N Se2'
_chemical_formula_weight         1054.04

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

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

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

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

_cell_length_a                   10.433(2)
_cell_length_b                   10.947(2)
_cell_length_c                   14.418(3)
_cell_angle_alpha                104.744(3)
_cell_angle_beta                 90.70(3)
_cell_angle_gamma                91.65(3)
_cell_volume                     1591.5(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3838
_cell_measurement_theta_min      2.43
_cell_measurement_theta_max      25.69

_exptl_crystal_description       cube
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.200
_exptl_crystal_F_000             1000
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    6.460
_shelx_estimated_absorpt_T_min   0.358
_shelx_estimated_absorpt_T_max   0.444
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.3582
_exptl_absorpt_correction_T_max  0.4441
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5448
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.461
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_full        25.050
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             5448
_reflns_number_gt                3952
_reflns_threshold_expression     'I > 3σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1353P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5448
_refine_ls_number_parameters     353
_refine_ls_number_restraints     25
_refine_ls_R_factor_all          0.1086
_refine_ls_R_factor_gt           0.0786
_refine_ls_wR_factor_ref         0.2198
_refine_ls_wR_factor_gt          0.2026
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
I2 I 0.60149(13) 0.81483(12) 0.47811(10) 0.0419(4) Uani 1 1 d . . . . .
I1 I 0.29160(12) 0.50968(13) 0.46799(9) 0.0382(4) Uani 1 1 d . . . . .
Se2 Se 0.51540(17) 0.97995(18) 0.25309(13) 0.0313(4) Uani 1 1 d . . . . .
Se1 Se 0.53920(17) 0.48346(19) 0.24976(13) 0.0308(4) Uani 1 1 d . . . . .
Fe2 Fe 0.1925(2) 0.8779(3) 0.2306(2) 0.0345(7) Uani 1 1 d . . . . .
Fe1 Fe 0.8470(2) 0.3749(3) 0.2017(2) 0.0331(7) Uani 1 1 d . . . . .
Cu2 Cu 0.5686(3) 1.0285(3) 0.42477(19) 0.0439(7) Uani 1 1 d . . . . .
Cu1 Cu 0.5318(2) 0.5489(3) 0.42495(19) 0.0483(7) Uani 1 1 d . . . . .
C14 C 0.2306(18) 0.6942(19) 0.2343(15) 0.040(5) Uani 1 1 d . . . . .
H14A H 0.1746 0.6384 0.2605 0.048 Uiso 1 1 calc R U . . .
C2 C 0.7177(17) 0.2788(18) 0.2622(15) 0.034(4) Uani 1 1 d . . . . .
H2A H 0.7069 0.2869 0.3309 0.040 Uiso 1 1 calc R U . . .
C21 C 0.3784(19) 0.378(2) 0.2113(14) 0.045(5) Uani 1 1 d . . . . .
H21A H 0.3735 0.3134 0.2462 0.054 Uiso 1 1 calc R U . . .
H21B H 0.3047 0.4311 0.2279 0.054 Uiso 1 1 calc R U . . .
C3 C 0.795(2) 0.193(2) 0.200(2) 0.052(6) Uani 1 1 d . . . . .
H3A H 0.8510 0.1332 0.2194 0.062 Uiso 1 1 calc R U . . .
C1 C 0.6555(18) 0.3490(19) 0.2058(17) 0.042(5) Uani 1 1 d . . . . .
C11 C 0.3842(16) 0.8489(18) 0.2242(13) 0.032(5) Uani 1 1 d . . . . .
C13 C 0.2306(19) 0.702(2) 0.1370(14) 0.040(5) Uani 1 1 d . . . . .
H13A H 0.1761 0.6536 0.0838 0.048 Uiso 1 1 calc R U . . .
C10 C 0.894(2) 0.567(2) 0.261(2) 0.062(6) Uani 1 1 d . U . . .
H10A H 0.8343 0.6342 0.2874 0.074 Uiso 1 1 calc R U . . .
C5 C 0.6955(16) 0.306(2) 0.1102(15) 0.035(4) Uani 1 1 d . . . . .
H5A H 0.6678 0.3363 0.0553 0.042 Uiso 1 1 calc R U . . .
C9 C 0.953(2) 0.487(3) 0.312(2) 0.064(7) Uani 1 1 d . U . . .
H9A H 0.9432 0.4910 0.3800 0.077 Uiso 1 1 calc R U . . .
C19 C 0.163(3) 1.068(3) 0.285(2) 0.067(8) Uani 1 1 d . . . . .
H19A H 0.2288 1.1352 0.3071 0.081 Uiso 1 1 calc R U . . .
C18 C 0.112(2) 1.022(3) 0.187(2) 0.062(8) Uani 1 1 d . . . . .
H18A H 0.1362 1.0534 0.1316 0.075 Uiso 1 1 calc R U . . .
C28 C 0.6623(15) 0.871(2) 0.1988(14) 0.032(4) Uani 1 1 d . . . . .
H28A H 0.7407 0.9227 0.2079 0.048 Uiso 1 1 calc R U . . .
H28B H 0.6721 0.8070 0.2340 0.048 Uiso 1 1 calc R U . . .
C7 C 1.020(2) 0.425(2) 0.157(2) 0.061(6) Uani 1 1 d . U . . .
H7A H 1.0663 0.3839 0.0992 0.073 Uiso 1 1 calc R U . . .
C20 C 0.104(3) 0.999(3) 0.338(2) 0.070(8) Uani 1 1 d . . . . .
H20A H 0.1251 1.0089 0.4059 0.084 Uiso 1 1 calc R U . . .
C8 C 1.032(2) 0.409(2) 0.250(2) 0.059(6) Uani 1 1 d . U . . .
H8A H 1.0860 0.3465 0.2677 0.071 Uiso 1 1 calc R U . . .
C15 C 0.3278(16) 0.7872(19) 0.2892(16) 0.036(5) Uani 1 1 d . . . . .
H15A H 0.3497 0.8020 0.3576 0.043 Uiso 1 1 calc R U . . .
C17 C 0.017(2) 0.927(3) 0.189(2) 0.071(8) Uani 1 1 d . U . . .
H17A H -0.0367 0.8788 0.1353 0.085 Uiso 1 1 calc R U . . .
C6 C 0.933(2) 0.531(2) 0.172(2) 0.063(6) Uani 1 1 d . U . . .
H6A H 0.9033 0.5680 0.1203 0.075 Uiso 1 1 calc R U . . .
C12 C 0.3267(18) 0.802(2) 0.1340(15) 0.041(5) Uani 1 1 d . . . . .
H12A H 0.3476 0.8305 0.0768 0.049 Uiso 1 1 calc R U . . .
C16 C 0.015(2) 0.915(3) 0.289(2) 0.074(9) Uani 1 1 d . U . . .
H16A H -0.0410 0.8583 0.3143 0.089 Uiso 1 1 calc R U . . .
C4 C 0.7851(19) 0.211(2) 0.1093(17) 0.048(6) Uani 1 1 d . . . . .
H4A H 0.8310 0.1639 0.0531 0.058 Uiso 1 1 calc R U . . .
C27 C 0.366(2) 0.382(2) 0.0393(15) 0.046(6) Uani 1 1 d . . . . .
H27A H 0.3675 0.4695 0.0580 0.056 Uiso 1 1 calc R U . . .
C22 C 0.3752(16) 0.319(2) 0.1073(13) 0.034(5) Uani 1 1 d . . . . .
C26 C 0.3552(19) 0.3222(19) -0.0574(14) 0.033(4) Uani 1 1 d . . . . .
H26A H 0.3471 0.3723 -0.1004 0.040 Uiso 1 1 calc R U . . .
C23 C 0.373(2) 0.183(3) 0.0699(16) 0.049(6) Uani 1 1 d . U . . .
H23A H 0.3790 0.1333 0.1134 0.059 Uiso 1 1 calc R U . . .
N1 N 0.7464(18) 1.1158(17) 0.4422(14) 0.044(4) Uani 1 1 d . . . . .
C29 C 0.839(2) 1.165(2) 0.4619(18) 0.054(7) Uani 1 1 d . . . . .
C30 C 0.958(2) 1.240(2) 0.491(2) 0.063(7) Uani 1 1 d . . . . .
H30A H 1.0299 1.1864 0.4765 0.094 Uiso 1 1 calc R U . . .
H30B H 0.9574 1.2781 0.5591 0.094 Uiso 1 1 calc R U . . .
H30C H 0.9646 1.3053 0.4576 0.094 Uiso 1 1 calc R U . . .
C25A C 0.3556(15) 0.1936(19) -0.0936(12) 0.026(4) Uani 1 1 d . U . . .
C24A C 0.3618(19) 0.1214(18) -0.0272(14) 0.036(4) Uani 1 1 d . U . . .
H24A H 0.3587 0.0336 -0.0474 0.043 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I2 Cu2 2.658(3) 2_676 ?
I2 Cu2 2.671(3) . ?
I2 Cu1 2.885(4) . ?
I1 Cu1 2.586(3) 2_666 ?
I1 Cu1 2.639(3) . ?
Se2 C11 1.92(2) . ?
Se2 C28 2.012(17) . ?
Se2 Cu2 2.449(3) . ?
Se1 C1 1.920(18) . ?
Se1 C21 2.00(2) . ?
Se1 Cu1 2.446(3) . ?
Fe2 C20 2.02(3) . ?
Fe2 C12 2.029(18) . ?
Fe2 C11 2.034(16) . ?
Fe2 C18 2.04(2) . ?
Fe2 C17 2.04(2) . ?
Fe2 C15 2.043(18) . ?
Fe2 C16 2.056(19) . ?
Fe2 C19 2.07(3) . ?
Fe2 C14 2.07(2) . ?
Fe2 C13 2.100(19) . ?
Fe1 C1 2.01(2) . ?
Fe1 C2 2.03(2) . ?
Fe1 C7 2.03(2) . ?
Fe1 C4 2.03(2) . ?
Fe1 C9 2.03(3) . ?
Fe1 C8 2.04(2) . ?
Fe1 C3 2.04(2) . ?
Fe1 C5 2.045(19) . ?
Fe1 C6 2.05(2) . ?
Fe1 C10 2.10(2) . ?
Cu2 N1 2.045(19) . ?
Cu2 I2 2.658(3) 2_676 ?
Cu2 Cu2 2.803(6) 2_676 ?
Cu1 I1 2.586(3) 2_666 ?
Cu1 Cu1 2.728(6) 2_666 ?
C14 C13 1.43(3) . ?
C14 C15 1.48(3) . ?
C14 H14A 0.9800 . ?
C2 C3 1.40(3) . ?
C2 C1 1.42(3) . ?
C2 H2A 0.9800 . ?
C21 C22 1.47(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C3 C4 1.37(3) . ?
C3 H3A 0.9800 . ?
C1 C5 1.41(3) . ?
C11 C12 1.39(3) . ?
C11 C15 1.41(3) . ?
C13 C12 1.47(3) . ?
C13 H13A 0.9800 . ?
C10 C6 1.32(4) . ?
C10 C9 1.42(4) . ?
C10 H10A 0.9800 . ?
C5 C4 1.41(3) . ?
C5 H5A 0.9800 . ?
C9 C8 1.37(4) . ?
C9 H9A 0.9800 . ?
C19 C20 1.34(4) . ?
C19 C18 1.45(4) . ?
C19 H19A 0.9800 . ?
C18 C17 1.43(4) . ?
C18 H18A 0.9800 . ?
C28 C25A 1.51(3) 2_665 ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C7 C8 1.40(4) . ?
C7 C6 1.47(4) . ?
C7 H7A 0.9800 . ?
C20 C16 1.35(5) . ?
C20 H20A 0.9800 . ?
C8 H8A 0.9800 . ?
C15 H15A 0.9800 . ?
C17 C16 1.47(4) . ?
C17 H17A 0.9800 . ?
C6 H6A 0.9800 . ?
C12 H12A 0.9800 . ?
C16 H16A 0.9800 . ?
C4 H4A 0.9800 . ?
C27 C22 1.34(3) . ?
C27 C26 1.38(3) . ?
C27 H27A 0.9300 . ?
C22 C23 1.45(3) . ?
C26 C25A 1.37(3) . ?
C26 H26A 0.9300 . ?
C23 C24A 1.39(3) . ?
C23 H23A 0.9300 . ?
N1 C29 1.09(3) . ?
C29 C30 1.47(4) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C25A C24A 1.39(3) . ?
C25A C28 1.51(3) 2_665 ?
C24A 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
Cu2 I2 Cu2 63.48(11) 2_676 . ?
Cu2 I2 Cu1 117.34(10) 2_676 . ?
Cu2 I2 Cu1 142.03(10) . . ?
Cu1 I1 Cu1 62.94(11) 2_666 . ?
C11 Se2 C28 96.8(7) . . ?
C11 Se2 Cu2 108.7(6) . . ?
C28 Se2 Cu2 100.6(6) . . ?
C1 Se1 C21 96.3(9) . . ?
C1 Se1 Cu1 111.9(7) . . ?
C21 Se1 Cu1 103.9(6) . . ?
C20 Fe2 C12 161.0(12) . . ?
C20 Fe2 C11 125.4(11) . . ?
C12 Fe2 C11 40.1(8) . . ?
C20 Fe2 C18 67.4(12) . . ?
C12 Fe2 C18 108.0(10) . . ?
C11 Fe2 C18 122.4(10) . . ?
C20 Fe2 C17 67.5(13) . . ?
C12 Fe2 C17 122.1(11) . . ?
C11 Fe2 C17 157.7(11) . . ?
C18 Fe2 C17 41.0(11) . . ?
C20 Fe2 C15 108.5(10) . . ?
C12 Fe2 C15 68.2(8) . . ?
C11 Fe2 C15 40.5(8) . . ?
C18 Fe2 C15 157.5(10) . . ?
C17 Fe2 C15 160.1(11) . . ?
C20 Fe2 C16 38.7(13) . . ?
C12 Fe2 C16 159.0(12) . . ?
C11 Fe2 C16 159.1(11) . . ?
C18 Fe2 C16 69.1(10) . . ?
C17 Fe2 C16 42.1(11) . . ?
C15 Fe2 C16 122.5(10) . . ?
C20 Fe2 C19 38.4(11) . . ?
C12 Fe2 C19 126.1(11) . . ?
C11 Fe2 C19 109.3(10) . . ?
C18 Fe2 C19 41.5(11) . . ?
C17 Fe2 C19 68.4(12) . . ?
C15 Fe2 C19 121.5(11) . . ?
C16 Fe2 C19 66.4(12) . . ?
C20 Fe2 C14 122.7(10) . . ?
C12 Fe2 C14 68.4(9) . . ?
C11 Fe2 C14 69.1(8) . . ?
C18 Fe2 C14 159.0(11) . . ?
C17 Fe2 C14 122.0(11) . . ?
C15 Fe2 C14 42.2(8) . . ?
C16 Fe2 C14 106.4(9) . . ?
C19 Fe2 C14 157.1(11) . . ?
C20 Fe2 C13 156.5(11) . . ?
C12 Fe2 C13 41.6(9) . . ?
C11 Fe2 C13 69.1(8) . . ?
C18 Fe2 C13 123.6(11) . . ?
C17 Fe2 C13 106.1(10) . . ?
C15 Fe2 C13 69.4(8) . . ?
C16 Fe2 C13 121.4(12) . . ?
C19 Fe2 C13 162.5(11) . . ?
C14 Fe2 C13 40.0(8) . . ?
C1 Fe1 C2 41.1(8) . . ?
C1 Fe1 C7 159.2(11) . . ?
C2 Fe1 C7 158.3(9) . . ?
C1 Fe1 C4 68.3(8) . . ?
C2 Fe1 C4 68.0(9) . . ?
C7 Fe1 C4 107.9(10) . . ?
C1 Fe1 C9 123.3(11) . . ?
C2 Fe1 C9 106.2(10) . . ?
C7 Fe1 C9 68.5(12) . . ?
C4 Fe1 C9 156.4(10) . . ?
C1 Fe1 C8 158.9(11) . . ?
C2 Fe1 C8 122.7(10) . . ?
C7 Fe1 C8 40.3(10) . . ?
C4 Fe1 C8 123.2(10) . . ?
C9 Fe1 C8 39.3(11) . . ?
C1 Fe1 C3 67.8(8) . . ?
C2 Fe1 C3 40.3(9) . . ?
C7 Fe1 C3 123.1(10) . . ?
C4 Fe1 C3 39.5(10) . . ?
C9 Fe1 C3 121.5(10) . . ?
C8 Fe1 C3 108.7(9) . . ?
C1 Fe1 C5 40.7(9) . . ?
C2 Fe1 C5 68.5(8) . . ?
C7 Fe1 C5 123.2(10) . . ?
C4 Fe1 C5 40.6(8) . . ?
C9 Fe1 C5 160.7(10) . . ?
C8 Fe1 C5 159.1(10) . . ?
C3 Fe1 C5 67.3(9) . . ?
C1 Fe1 C6 123.1(9) . . ?
C2 Fe1 C6 156.2(10) . . ?
C7 Fe1 C6 42.3(10) . . ?
C4 Fe1 C6 128.7(11) . . ?
C9 Fe1 C6 65.3(11) . . ?
C8 Fe1 C6 65.9(10) . . ?
C3 Fe1 C6 163.3(12) . . ?
C5 Fe1 C6 111.6(10) . . ?
C1 Fe1 C10 108.6(9) . . ?
C2 Fe1 C10 122.1(10) . . ?
C7 Fe1 C10 68.4(10) . . ?
C4 Fe1 C10 162.2(11) . . ?
C9 Fe1 C10 40.1(10) . . ?
C8 Fe1 C10 66.1(10) . . ?
C3 Fe1 C10 157.3(11) . . ?
C5 Fe1 C10 125.7(9) . . ?
C6 Fe1 C10 37.1(11) . . ?
N1 Cu2 Se2 106.5(6) . . ?
N1 Cu2 I2 109.6(5) . 2_676 ?
Se2 Cu2 I2 109.43(10) . 2_676 ?
N1 Cu2 I2 104.3(5) . . ?
Se2 Cu2 I2 110.00(11) . . ?
I2 Cu2 I2 116.52(11) 2_676 . ?
N1 Cu2 Cu2 123.5(6) . 2_676 ?
Se2 Cu2 Cu2 129.88(17) . 2_676 ?
I2 Cu2 Cu2 58.49(9) 2_676 2_676 ?
I2 Cu2 Cu2 58.04(10) . 2_676 ?
Se1 Cu1 I1 121.81(11) . 2_666 ?
Se1 Cu1 I1 105.67(11) . . ?
I1 Cu1 I1 117.06(11) 2_666 . ?
Se1 Cu1 Cu1 139.5(2) . 2_666 ?
I1 Cu1 Cu1 59.47(9) 2_666 2_666 ?
I1 Cu1 Cu1 57.59(10) . 2_666 ?
Se1 Cu1 I2 105.82(12) . . ?
I1 Cu1 I2 94.11(10) 2_666 . ?
I1 Cu1 I2 111.05(10) . . ?
Cu1 Cu1 I2 114.54(15) 2_666 . ?
C13 C14 C15 108.2(19) . . ?
C13 C14 Fe2 71.0(11) . . ?
C15 C14 Fe2 67.7(11) . . ?
C13 C14 H14A 125.9 . . ?
C15 C14 H14A 125.9 . . ?
Fe2 C14 H14A 125.9 . . ?
C3 C2 C1 106.7(19) . . ?
C3 C2 Fe1 70.3(13) . . ?
C1 C2 Fe1 69.0(11) . . ?
C3 C2 H2A 126.6 . . ?
C1 C2 H2A 126.6 . . ?
Fe1 C2 H2A 126.6 . . ?
C22 C21 Se1 110.8(15) . . ?
C22 C21 H21A 109.5 . . ?
Se1 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
Se1 C21 H21B 109.5 . . ?
H21A C21 H21B 108.1 . . ?
C4 C3 C2 109.6(18) . . ?
C4 C3 Fe1 69.9(14) . . ?
C2 C3 Fe1 69.4(11) . . ?
C4 C3 H3A 125.2 . . ?
C2 C3 H3A 125.2 . . ?
Fe1 C3 H3A 125.2 . . ?
C5 C1 C2 108.3(16) . . ?
C5 C1 Se1 124.8(16) . . ?
C2 C1 Se1 126.8(16) . . ?
C5 C1 Fe1 70.9(11) . . ?
C2 C1 Fe1 69.9(11) . . ?
Se1 C1 Fe1 123.9(11) . . ?
C12 C11 C15 109.0(19) . . ?
C12 C11 Se2 124.3(17) . . ?
C15 C11 Se2 126.7(14) . . ?
C12 C11 Fe2 69.8(10) . . ?
C15 C11 Fe2 70.1(10) . . ?
Se2 C11 Fe2 124.9(9) . . ?
C14 C13 C12 105.5(18) . . ?
C14 C13 Fe2 69.0(11) . . ?
C12 C13 Fe2 66.6(11) . . ?
C14 C13 H13A 127.2 . . ?
C12 C13 H13A 127.2 . . ?
Fe2 C13 H13A 127.2 . . ?
C6 C10 C9 107(2) . . ?
C6 C10 Fe1 69.3(15) . . ?
C9 C10 Fe1 67.3(14) . . ?
C6 C10 H10A 126.7 . . ?
C9 C10 H10A 126.7 . . ?
Fe1 C10 H10A 126.7 . . ?
C1 C5 C4 106.8(19) . . ?
C1 C5 Fe1 68.4(11) . . ?
C4 C5 Fe1 69.1(12) . . ?
C1 C5 H5A 126.6 . . ?
C4 C5 H5A 126.6 . . ?
Fe1 C5 H5A 126.6 . . ?
C8 C9 C10 108(3) . . ?
C8 C9 Fe1 70.5(15) . . ?
C10 C9 Fe1 72.6(14) . . ?
C8 C9 H9A 125.9 . . ?
C10 C9 H9A 125.9 . . ?
Fe1 C9 H9A 125.9 . . ?
C20 C19 C18 107(3) . . ?
C20 C19 Fe2 68.9(16) . . ?
C18 C19 Fe2 68.2(14) . . ?
C20 C19 H19A 126.4 . . ?
C18 C19 H19A 126.4 . . ?
Fe2 C19 H19A 126.4 . . ?
C17 C18 C19 106(3) . . ?
C17 C18 Fe2 69.7(13) . . ?
C19 C18 Fe2 70.3(13) . . ?
C17 C18 H18A 126.7 . . ?
C19 C18 H18A 126.7 . . ?
Fe2 C18 H18A 126.7 . . ?
C25A C28 Se2 113.2(11) 2_665 . ?
C25A C28 H28A 108.9 2_665 . ?
Se2 C28 H28A 108.9 . . ?
C25A C28 H28B 108.9 2_665 . ?
Se2 C28 H28B 108.9 . . ?
H28A C28 H28B 107.8 . . ?
C8 C7 C6 102(2) . . ?
C8 C7 Fe1 70.2(13) . . ?
C6 C7 Fe1 69.6(13) . . ?
C8 C7 H7A 129.0 . . ?
C6 C7 H7A 129.0 . . ?
Fe1 C7 H7A 129.0 . . ?
C19 C20 C16 114(3) . . ?
C19 C20 Fe2 72.7(15) . . ?
C16 C20 Fe2 72.1(17) . . ?
C19 C20 H20A 123.1 . . ?
C16 C20 H20A 123.1 . . ?
Fe2 C20 H20A 123.1 . . ?
C9 C8 C7 111(2) . . ?
C9 C8 Fe1 70.2(13) . . ?
C7 C8 Fe1 69.5(13) . . ?
C9 C8 H8A 124.3 . . ?
C7 C8 H8A 124.3 . . ?
Fe1 C8 H8A 124.3 . . ?
C11 C15 C14 107.1(18) . . ?
C11 C15 Fe2 69.4(10) . . ?
C14 C15 Fe2 70.0(10) . . ?
C11 C15 H15A 126.4 . . ?
C14 C15 H15A 126.4 . . ?
Fe2 C15 H15A 126.4 . . ?
C18 C17 C16 106(3) . . ?
C18 C17 Fe2 69.4(12) . . ?
C16 C17 Fe2 69.4(12) . . ?
C18 C17 H17A 126.8 . . ?
C16 C17 H17A 126.8 . . ?
Fe2 C17 H17A 126.8 . . ?
C10 C6 C7 112(2) . . ?
C10 C6 Fe1 73.6(15) . . ?
C7 C6 Fe1 68.1(12) . . ?
C10 C6 H6A 123.9 . . ?
C7 C6 H6A 123.9 . . ?
Fe1 C6 H6A 123.9 . . ?
C11 C12 C13 110(2) . . ?
C11 C12 Fe2 70.1(10) . . ?
C13 C12 Fe2 71.8(11) . . ?
C11 C12 H12A 124.9 . . ?
C13 C12 H12A 124.9 . . ?
Fe2 C12 H12A 124.9 . . ?
C20 C16 C17 106(3) . . ?
C20 C16 Fe2 69.1(13) . . ?
C17 C16 Fe2 68.5(12) . . ?
C20 C16 H16A 126.9 . . ?
C17 C16 H16A 126.9 . . ?
Fe2 C16 H16A 126.9 . . ?
C3 C4 C5 108.5(19) . . ?
C3 C4 Fe1 70.6(13) . . ?
C5 C4 Fe1 70.3(12) . . ?
C3 C4 H4A 125.8 . . ?
C5 C4 H4A 125.8 . . ?
Fe1 C4 H4A 125.8 . . ?
C22 C27 C26 123(2) . . ?
C22 C27 H27A 118.5 . . ?
C26 C27 H27A 118.5 . . ?
C27 C22 C23 113.6(18) . . ?
C27 C22 C21 125(2) . . ?
C23 C22 C21 122(2) . . ?
C25A C26 C27 123.6(18) . . ?
C25A C26 H26A 118.2 . . ?
C27 C26 H26A 118.2 . . ?
C24A C23 C22 124(2) . . ?
C24A C23 H23A 118.0 . . ?
C22 C23 H23A 118.0 . . ?
C29 N1 Cu2 172(2) . . ?
N1 C29 C30 176(2) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C26 C25A C24A 116.7(16) . . ?
C26 C25A C28 123.3(17) . 2_665 ?
C24A C25A C28 119.7(18) . 2_665 ?
C25A C24A C23 119(2) . . ?
C25A C24A H24A 120.6 . . ?
C23 C24A H24A 120.6 . . ?

_refine_diff_density_max         3.764
_refine_diff_density_min         -2.156
_refine_diff_density_rms         0.352

