# 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_compound1_275K
_database_code_depnum_ccdc_archive 'CCDC 1417554'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H29 Cl3 Fe3 N10 S2'
_chemical_formula_weight         951.72

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   7.7636(4)
_cell_length_b                   15.0400(8)
_cell_length_c                   18.9806(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.292(4)
_cell_angle_gamma                90.00
_cell_volume                     2116.09(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    275(1)
_cell_measurement_reflns_used    3356
_cell_measurement_theta_min      3.8920
_cell_measurement_theta_max      25.3870

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.494
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964
_exptl_absorpt_coefficient_mu    1.343
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7941
_exptl_absorpt_correction_T_max  0.8240
_exptl_absorpt_process_details   'Empirical absorption correction:XABS2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      275(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            10415
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_av_sigmaI/netI    0.0559
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.28
_diffrn_reflns_theta_max         29.91
_reflns_number_total             5297
_reflns_number_gt                3407
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       'HKL DENZO'
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia 1997)'
_computing_publication_material  'WinGX publication routines (Faruguia, 1999)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5297
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0658
_refine_ls_wR_factor_ref         0.2283
_refine_ls_wR_factor_gt          0.2000
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_restrained_S_all      0.946
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.013

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.0000 0.0000 0.0000 0.0413(3) Uani 1 2 d S . .
Fe2 Fe -0.10171(9) 0.12439(6) 0.31860(4) 0.0577(3) Uani 1 1 d . . .
S S -0.2799(2) -0.27374(11) -0.11481(10) 0.0800(5) Uani 1 1 d . . .
N1 N -0.2458(5) 0.0664(3) -0.06791(19) 0.0443(8) Uani 1 1 d . . .
N2 N -0.1595(5) 0.0207(3) 0.0748(2) 0.0464(8) Uani 1 1 d . . .
N3 N -0.1323(5) 0.0087(3) 0.1464(2) 0.0483(9) Uani 1 1 d . . .
N4 N -0.2643(5) 0.0531(3) 0.1633(2) 0.0488(9) Uani 1 1 d . . .
N5 N -0.1205(6) -0.1236(3) -0.0371(3) 0.0564(10) Uani 1 1 d . . .
C1 C -0.2899(6) 0.0813(4) -0.1401(3) 0.0543(11) Uani 1 1 d . . .
H1 H -0.2148 0.0591 -0.1661 0.065 Uiso 1 1 calc R . .
C2 C -0.4409(7) 0.1278(4) -0.1781(3) 0.0639(14) Uani 1 1 d . . .
H2 H -0.4651 0.1387 -0.2284 0.077 Uiso 1 1 calc R . .
C3 C -0.5549(8) 0.1578(4) -0.1409(3) 0.0686(15) Uani 1 1 d . . .
H3 H -0.6593 0.1883 -0.1660 0.082 Uiso 1 1 calc R . .
C4 C -0.5160(7) 0.1432(4) -0.0665(3) 0.0601(13) Uani 1 1 d . . .
H4 H -0.5915 0.1639 -0.0401 0.072 Uiso 1 1 calc R . .
C5 C -0.3599(6) 0.0965(3) -0.0321(2) 0.0468(10) Uani 1 1 d . . .
C6 C -0.3054(5) 0.0733(3) 0.0468(2) 0.0449(9) Uani 1 1 d . . .
C7 C -0.3760(6) 0.0943(3) 0.1029(3) 0.0505(10) Uani 1 1 d . . .
C8 C -0.1855(6) -0.1859(3) -0.0697(2) 0.0487(10) Uani 1 1 d . . .
C9 C -0.2731(6) 0.0555(3) 0.2368(3) 0.0519(10) Uani 1 1 d . . .
C10 C -0.3716(8) 0.1190(4) 0.2648(3) 0.0641(14) Uani 1 1 d . . .
H10 H -0.4423 0.1652 0.2389 0.077 Uiso 1 1 calc R . .
C11 C -0.3398(9) 0.0975(6) 0.3398(3) 0.0794(19) Uani 1 1 d . . .
H11 H -0.3888 0.1274 0.3722 0.095 Uiso 1 1 calc R . .
C12 C -0.2237(9) 0.0246(5) 0.3582(3) 0.0755(17) Uani 1 1 d . . .
H12 H -0.1811 -0.0008 0.4048 0.091 Uiso 1 1 calc R . .
C13 C -0.1813(9) -0.0042(4) 0.2942(3) 0.0635(14) Uani 1 1 d . . .
H13 H -0.1087 -0.0521 0.2904 0.076 Uiso 1 1 calc R . .
C14 C 0.0778(10) 0.1845(6) 0.2737(4) 0.098(2) Uani 1 1 d . . .
H14 H 0.0801 0.1795 0.2251 0.118 Uiso 1 1 calc R . .
C15 C -0.0195(12) 0.2498(6) 0.3024(5) 0.097(2) Uani 1 1 d . . .
H15 H -0.0935 0.2945 0.2759 0.117 Uiso 1 1 calc R . .
C16 C 0.0192(11) 0.2327(6) 0.3782(4) 0.094(2) Uani 1 1 d . . .
H16 H -0.0251 0.2654 0.4107 0.113 Uiso 1 1 calc R . .
C17 C 0.1325(11) 0.1605(7) 0.3977(5) 0.104(3) Uani 1 1 d . . .
H17 H 0.1768 0.1364 0.4447 0.125 Uiso 1 1 calc R . .
C18 C 0.1692(10) 0.1295(6) 0.3337(7) 0.110(3) Uani 1 1 d . . .
H18 H 0.2414 0.0809 0.3312 0.132 Uiso 1 1 calc R . .
C19 C 0.354(3) -0.1335(13) 0.4319(11) 0.108(6) Uani 0.50 1 d P . .
Cl1 Cl 0.3164(9) -0.0971(5) 0.3410(3) 0.142(3) Uani 0.50 1 d P . .
Cl2 Cl 0.4398(8) -0.0287(5) 0.4853(3) 0.1259(18) Uani 0.50 1 d P . .
Cl3 Cl 0.1941(11) -0.1709(5) 0.4527(6) 0.174(3) Uani 0.50 1 d P . .
H7 H -0.471(10) 0.128(4) 0.119(4) 0.11(2) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 N1 2.199(3) 3 ?
Fe1 N1 2.199(3) . ?
Fe1 N2 2.166(4) . ?
Fe1 N2 2.166(4) 3 ?
Fe1 N5 2.106(4) 3 ?
Fe1 N5 2.106(4) . ?
Fe2 C9 2.007(5) . ?
Fe2 C10 2.041(6) . ?
Fe2 C11 2.045(6) . ?
Fe2 C12 2.033(7) . ?
Fe2 C13 2.042(6) . ?
Fe2 C14 2.048(7) . ?
Fe2 C15 2.043(8) . ?
Fe2 C16 2.046(8) . ?
Fe2 C17 2.057(8) . ?
Fe2 C18 2.038(7) . ?
S C8 1.626(5) . ?
N1 C1 1.329(6) . ?
N1 C5 1.346(6) . ?
N2 N3 1.324(5) . ?
N2 C6 1.354(6) . ?
N3 N4 1.338(5) . ?
N4 C7 1.364(6) . ?
N4 C9 1.419(6) . ?
N5 C8 1.153(6) . ?
C1 C2 1.372(7) . ?
C1 H1 0.9300 . ?
C2 C3 1.363(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(8) . ?
C3 H3 0.9300 . ?
C4 C5 1.385(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.471(6) . ?
C6 C7 1.372(6) . ?
C7 H7 1.02(8) . ?
C9 C13 1.428(8) . ?
C9 C10 1.422(7) . ?
C10 C11 1.408(9) . ?
C10 H10 0.9300 . ?
C11 C12 1.396(10) . ?
C11 H11 0.9300 . ?
C12 C13 1.417(8) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C18 1.417(13) . ?
C14 C15 1.441(12) . ?
C14 H14 0.9300 . ?
C15 C16 1.404(11) . ?
C15 H15 0.9300 . ?
C16 C17 1.378(12) . ?
C16 H16 0.9300 . ?
C17 C18 1.407(13) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 Cl3 1.52(2) . ?
C19 Cl2 1.89(2) . ?
C19 Cl1 1.75(2) . ?
Cl2 Cl2 1.273(11) 3_656 ?

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
N1 Fe1 N1 180.0(2) 3 . ?
N2 Fe1 N1 104.27(13) . 3 ?
N2 Fe1 N1 75.73(13) 3 3 ?
N2 Fe1 N1 75.73(13) . . ?
N2 Fe1 N1 104.27(13) 3 . ?
N5 Fe1 N1 89.05(16) 3 3 ?
N5 Fe1 N1 90.95(16) . 3 ?
N5 Fe1 N1 90.95(16) 3 . ?
N5 Fe1 N1 89.05(16) . . ?
N2 Fe1 N2 180.00(14) . 3 ?
N5 Fe1 N2 86.42(17) 3 . ?
N5 Fe1 N2 93.58(17) . . ?
N5 Fe1 N2 93.58(17) 3 3 ?
N5 Fe1 N2 86.42(17) . 3 ?
N5 Fe1 N5 180.0(3) 3 . ?
C9 Fe2 C10 41.1(2) . . ?
C9 Fe2 C11 67.6(2) . . ?
C9 Fe2 C12 68.3(2) . . ?
C9 Fe2 C13 41.3(2) . . ?
C9 Fe2 C14 106.4(2) . . ?
C9 Fe2 C15 121.7(3) . . ?
C9 Fe2 C16 158.3(3) . . ?
C17 Fe2 C9 160.0(3) . . ?
C9 Fe2 C18 123.2(3) . . ?
C10 Fe2 C11 40.3(3) . . ?
C10 Fe2 C12 68.6(3) . . ?
C13 Fe2 C10 69.7(2) . . ?
C10 Fe2 C14 122.2(3) . . ?
C10 Fe2 C15 106.3(3) . . ?
C16 Fe2 C10 122.8(3) . . ?
C17 Fe2 C10 158.3(3) . . ?
C18 Fe2 C10 159.2(4) . . ?
C11 Fe2 C12 40.0(3) . . ?
C13 Fe2 C11 68.1(3) . . ?
C11 Fe2 C14 159.3(4) . . ?
C11 Fe2 C15 123.6(3) . . ?
C16 Fe2 C11 110.0(3) . . ?
C17 Fe2 C11 124.3(3) . . ?
C18 Fe2 C11 159.2(4) . . ?
C13 Fe2 C12 40.7(2) . . ?
C14 Fe2 C12 158.3(3) . . ?
C12 Fe2 C15 159.6(3) . . ?
C16 Fe2 C12 124.8(3) . . ?
C17 Fe2 C12 109.4(3) . . ?
C18 Fe2 C12 123.4(4) . . ?
C13 Fe2 C14 121.4(3) . . ?
C13 Fe2 C15 158.0(3) . . ?
C16 Fe2 C13 159.8(3) . . ?
C17 Fe2 C13 123.9(3) . . ?
C18 Fe2 C13 107.3(3) . . ?
C14 Fe2 C15 41.2(3) . . ?
C16 Fe2 C14 67.8(3) . . ?
C17 Fe2 C14 67.9(3) . . ?
C18 Fe2 C14 40.6(4) . . ?
C16 Fe2 C15 40.2(3) . . ?
C17 Fe2 C15 67.6(4) . . ?
C18 Fe2 C15 68.4(4) . . ?
C17 Fe2 C16 39.2(3) . . ?
C18 Fe2 C16 66.9(3) . . ?
C17 Fe2 C18 40.2(4) . . ?
N5 C8 S 178.9(5) . . ?
C1 N1 C5 117.2(4) . . ?
C1 N1 Fe1 126.4(3) . . ?
C5 N1 Fe1 116.3(3) . . ?
N3 N2 C6 110.0(4) . . ?
N3 N2 Fe1 134.9(3) . . ?
C6 N2 Fe1 113.6(3) . . ?
N4 N3 N2 106.1(3) . . ?
N3 N4 C7 111.5(4) . . ?
N3 N4 C9 120.8(4) . . ?
C7 N4 C9 127.6(4) . . ?
C8 N5 Fe1 167.6(4) . . ?
N1 C1 C2 123.1(5) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.7(5) . . ?
C3 C2 H2 120.5 . . ?
C1 C2 H2 120.8 . . ?
C4 C3 C2 120.2(5) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 120.2 . . ?
C3 C4 C5 117.5(5) . . ?
C3 C4 H4 121.2 . . ?
C5 C4 H4 121.3 . . ?
N1 C5 C4 123.2(4) . . ?
N1 C5 C6 113.6(4) . . ?
C4 C5 C6 123.2(4) . . ?
N2 C6 C7 108.1(4) . . ?
N2 C6 C5 119.5(4) . . ?
C7 C6 C5 132.4(4) . . ?
N4 C7 C6 104.2(4) . . ?
N4 C7 H7 108(4) . . ?
C6 C7 H7 148(4) . . ?
N4 C9 C13 125.1(5) . . ?
N4 C9 C10 125.0(5) . . ?
C13 C9 C10 109.9(5) . . ?
N4 C9 Fe2 124.0(3) . . ?
C13 C9 Fe2 70.7(3) . . ?
C10 C9 Fe2 70.8(3) . . ?
C11 C10 C9 105.7(6) . . ?
C11 C10 Fe2 70.0(4) . . ?
C9 C10 Fe2 68.1(3) . . ?
C11 C10 H10 127.1 . . ?
C9 C10 H10 127.2 . . ?
Fe2 C10 H10 126.5 . . ?
C12 C11 C10 109.9(6) . . ?
C12 C11 Fe2 69.5(4) . . ?
C10 C11 Fe2 69.7(3) . . ?
C12 C11 H11 124.8 . . ?
C10 C11 H11 125.3 . . ?
Fe2 C11 H11 126.6 . . ?
C11 C12 C13 108.9(5) . . ?
C11 C12 Fe2 70.4(4) . . ?
C13 C12 Fe2 70.0(3) . . ?
C11 C12 H12 125.5 . . ?
C13 C12 H12 125.6 . . ?
Fe2 C12 H12 126.0 . . ?
C12 C13 C9 105.7(5) . . ?
C12 C13 Fe2 69.3(4) . . ?
C9 C13 Fe2 68.0(3) . . ?
C12 C13 H13 126.9 . . ?
C9 C13 H13 127.4 . . ?
Fe2 C13 H13 127.2 . . ?
C18 C14 C15 106.7(7) . . ?
C18 C14 Fe2 69.3(5) . . ?
C15 C14 Fe2 69.2(4) . . ?
C18 C14 H14 126.4 . . ?
C15 C14 H14 126.9 . . ?
Fe2 C14 H14 127.2 . . ?
C16 C15 C14 106.7(8) . . ?
C16 C15 Fe2 70.0(5) . . ?
C14 C15 Fe2 69.5(5) . . ?
C16 C15 H15 126.3 . . ?
C14 C15 H15 127.0 . . ?
Fe2 C15 H15 125.2 . . ?
C17 C16 C15 110.1(8) . . ?
C17 C16 Fe2 70.8(5) . . ?
C15 C16 Fe2 69.8(4) . . ?
C17 C16 H16 124.4 . . ?
C15 C16 H16 125.5 . . ?
Fe2 C16 H16 125.5 . . ?
C16 C17 C18 107.9(8) . . ?
C16 C17 Fe2 70.0(4) . . ?
C18 C17 Fe2 69.2(4) . . ?
C16 C17 H17 126.4 . . ?
C18 C17 H17 125.7 . . ?
Fe2 C17 H17 126.0 . . ?
C14 C18 C17 108.6(8) . . ?
C14 C18 Fe2 70.1(4) . . ?
C17 C18 Fe2 70.6(4) . . ?
C14 C18 H18 125.5 . . ?
C17 C18 H18 125.9 . . ?
Fe2 C18 H18 125.4 . . ?
Cl3 C19 Cl2 110.8(10) . . ?
Cl3 C19 Cl1 117.6(15) . . ?
Cl2 C19 Cl1 101.3(10) . . ?
Cl2 Cl2 C19 154.0(10) 3_656 . ?

_diffrn_measured_fraction_theta_max 0.866
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.715
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.100
####################################################################### 
# 
# 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_compound2_120K
_database_code_depnum_ccdc_archive 'CCDC 1417555'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H29 Cl3 Fe3 N10 Se2'
_chemical_formula_weight         1045.52

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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   7.6611(4)
_cell_length_b                   14.6644(5)
_cell_length_c                   19.5707(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 106.768(4)
_cell_angle_gamma                90.00
_cell_volume                     2105.19(16)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(1)
_cell_measurement_reflns_used    3223
_cell_measurement_theta_min      3.5210
_cell_measurement_theta_max      25.0840

_exptl_crystal_description       prismatic
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036
_exptl_absorpt_coefficient_mu    2.980
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7549
_exptl_absorpt_correction_T_max  0.8901
_exptl_absorpt_process_details   'Empirical absorption correction:XABS2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18537
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0891
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         29.93
_reflns_number_total             5446
_reflns_number_gt                3392
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       'HKL DENZO'
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_solution    SHELCS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia 1997)'
_computing_publication_material  'WinGX publication routines (Faruguia, 1999)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1115P)²+10.4098P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5446
_refine_ls_number_parameters     275
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1431
_refine_ls_R_factor_gt           0.0893
_refine_ls_wR_factor_ref         0.2508
_refine_ls_wR_factor_gt          0.2162
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se Se 0.28440(12) 0.29037(5) 0.09089(5) 0.0433(3) Uani 1 1 d . . .
Fe1 Fe 0.0000 0.0000 0.0000 0.0293(4) Uani 1 2 d S . .
Fe2 Fe -0.09488(15) 0.14743(8) 0.29716(6) 0.0361(3) Uani 1 1 d . . .
N1 N -0.2244(8) 0.0552(4) -0.0695(3) 0.0324(13) Uani 1 1 d . . .
N2 N -0.1462(8) 0.0265(4) 0.0673(3) 0.0337(14) Uani 1 1 d . . .
N3 N -0.1196(8) 0.0171(4) 0.1360(3) 0.0341(14) Uani 1 1 d . . .
N4 N -0.2586(8) 0.0640(4) 0.1499(3) 0.0318(13) Uani 1 1 d D . .
N5 N 0.1101(8) 0.1205(4) 0.0254(4) 0.0346(14) Uani 1 1 d . . .
C1 C -0.2654(10) 0.0590(5) -0.1410(4) 0.0369(17) Uani 1 1 d . . .
H1 H -0.1849 0.0329 -0.1629 0.044 Uiso 1 1 calc R . .
C2 C -0.4209(11) 0.0997(6) -0.1832(5) 0.0417(18) Uani 1 1 d . . .
H2 H -0.4437 0.1005 -0.2325 0.050 Uiso 1 1 calc R . .
C3 C -0.5438(11) 0.1395(5) -0.1522(5) 0.0429(19) Uani 1 1 d . . .
H3 H -0.6472 0.1693 -0.1799 0.052 Uiso 1 1 calc R . .
C4 C -0.5087(11) 0.1338(5) -0.0796(4) 0.0403(19) Uani 1 1 d . . .
H4 H -0.5909 0.1575 -0.0574 0.048 Uiso 1 1 calc R . .
C5 C -0.3479(10) 0.0920(5) -0.0393(4) 0.0335(16) Uani 1 1 d . . .
C6 C -0.2996(10) 0.0769(5) 0.0375(4) 0.0348(17) Uani 1 1 d D . .
C7 C -0.3707(10) 0.1006(5) 0.0907(4) 0.0379(17) Uani 1 1 d . . .
H7 H -0.476(6) 0.127(5) 0.0860(11) 0.046 Uiso 1 1 d D . .
C8 C 0.1738(10) 0.1881(5) 0.0503(4) 0.0338(16) Uani 1 1 d . . .
C9 C -0.2645(10) 0.0699(5) 0.2214(4) 0.0369(17) Uani 1 1 d . . .
C10 C -0.3682(11) 0.1358(6) 0.2473(5) 0.0440(19) Uani 1 1 d . . .
H10 H -0.4436 0.1807 0.2207 0.053 Uiso 1 1 calc R . .
C11 C -0.3334(12) 0.1190(7) 0.3206(5) 0.049(2) Uani 1 1 d . . .
H11 H -0.3822 0.1514 0.3516 0.058 Uiso 1 1 calc R . .
C12 C -0.2103(12) 0.0439(7) 0.3396(5) 0.052(2) Uani 1 1 d . . .
H12 H -0.1673 0.0188 0.3850 0.062 Uiso 1 1 calc R . .
C13 C -0.1647(12) 0.0142(6) 0.2791(5) 0.045(2) Uani 1 1 d . . .
H13 H -0.0849 -0.0328 0.2769 0.054 Uiso 1 1 calc R . .
C14 C 0.0683(14) 0.2171(8) 0.2478(6) 0.061(3) Uani 1 1 d . . .
H14 H 0.0611 0.2150 0.1996 0.073 Uiso 1 1 calc R . .
C15 C -0.0243(15) 0.2800(6) 0.2820(5) 0.053(2) Uani 1 1 d . . .
H15 H -0.1023 0.3267 0.2598 0.064 Uiso 1 1 calc R . .
C16 C 0.0249(13) 0.2580(6) 0.3551(5) 0.050(2) Uani 1 1 d . . .
H16 H -0.0167 0.2874 0.3895 0.060 Uiso 1 1 calc R . .
C17 C 0.1474(13) 0.1840(7) 0.3678(6) 0.059(3) Uani 1 1 d . . .
H17 H 0.2022 0.1564 0.4115 0.071 Uiso 1 1 calc R . .
C18 C 0.1705(13) 0.1601(8) 0.3012(7) 0.067(3) Uani 1 1 d . . .
H18 H 0.2440 0.1128 0.2939 0.080 Uiso 1 1 calc R . .
C19 C 0.688(6) 0.418(3) 0.045(3) 0.160(16) Uiso 0.50 1 d PD . .
Cl1 Cl 0.783(3) 0.3242(12) 0.0290(11) 0.067(4) Uiso 0.17 1 d P . .
Cl2 Cl 0.6774(17) 0.4316(9) 0.1341(5) 0.0169(19) Uiso 0.17 1 d P . .
Cl3 Cl 0.6872(12) 0.5113(5) 0.0051(4) 0.0184(16) Uiso 0.17 1 d P . .
Cl1A Cl 0.8437(15) 0.3510(7) 0.0630(6) 0.031(2) Uiso 0.17 1 d P . .
Cl1B Cl 0.7022(11) 0.3102(5) 0.0014(4) 0.0121(14) Uiso 0.17 1 d P . .
Cl2A Cl 0.7306(13) 0.4044(7) 0.1317(4) 0.0147(18) Uiso 0.17 1 d P . .
Cl2B Cl 0.6278(14) 0.4553(7) 0.1359(4) 0.014(2) Uiso 0.17 1 d P . .
Cl3A Cl 0.8046(10) 0.4994(5) 0.0127(4) 0.0084(13) Uiso 0.17 1 d PD . .
Cl3B Cl 0.578(3) 0.4865(12) -0.0159(10) 0.069(4) Uiso 0.17 1 d 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
Fe1 N1 2.028(6) 3 ?
Fe1 N1 2.028(6) . ?
Fe1 N2 1.998(7) 3 ?
Fe1 N2 1.998(7) . ?
Fe1 N5 1.959(6) . ?
Fe1 N5 1.959(6) 3 ?
Fe2 C9 2.017(8) . ?
Fe2 C10 2.046(8) . ?
Fe2 C11 2.051(9) . ?
Fe2 C12 2.049(10) . ?
Fe2 C13 2.030(8) . ?
Fe2 C14 2.058(10) . ?
Fe2 C15 2.063(9) . ?
Fe2 C16 2.039(9) . ?
Fe2 C17 2.041(9) . ?
Fe2 C18 2.020(9) . ?
Se C8 1.791(7) . ?
N1 C1 1.342(10) . ?
N1 C5 1.364(10) . ?
N2 N3 1.307(9) . ?
N2 C6 1.369(9) . ?
N3 N4 1.360(8) . ?
N4 C7 1.339(10) . ?
N4 C9 1.417(10) . ?
N5 C8 1.150(9) . ?
C1 C2 1.374(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.387(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.370(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.398(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.457(11) . ?
C6 C7 1.352(12) . ?
C7 H7 0.874(13) . ?
C9 C13 1.423(12) . ?
C9 C10 1.433(11) . ?
C10 C11 1.403(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.427(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.398(13) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C18 1.388(16) . ?
C14 C15 1.441(15) . ?
C14 H14 0.9300 . ?
C15 C16 1.410(13) . ?
C15 H15 0.9300 . ?
C16 C17 1.408(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.410(15) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 Cl2A 1.64(4) . ?
C19 Cl2 1.78(5) . ?
C19 Cl1A 1.50(5) . ?
C19 Cl1 1.62(5) . ?
C19 Cl3B 1.60(5) . ?
C19 Cl1B 1.81(5) . ?
C19 Cl3 1.58(3) . ?
C19 Cl2B 2.04(5) . ?
C19 Cl3A 1.722(10) . ?
Cl1 Cl1B 0.724(19) . ?
Cl1 Cl1A 0.798(19) . ?
Cl1 Cl2A 2.46(2) . ?
Cl2 Cl2B 0.523(13) . ?
Cl2 Cl2A 0.582(12) . ?
Cl2 Cl1A 2.444(18) . ?
Cl3 Cl3B 0.895(18) . ?
Cl3 Cl3A 0.885(10) . ?
Cl3 Cl3B 2.10(2) 3_665 ?
Cl1A Cl1B 1.495(13) . ?
Cl1A Cl2A 1.960(15) . ?
Cl1A Cl3A 2.372(12) . ?
Cl2A Cl2B 1.105(14) . ?
Cl3A Cl3B 1.67(2) . ?
Cl3B Cl3B 1.55(4) 3_665 ?
Cl3B Cl3 2.10(2) 3_665 ?

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
N1 Fe1 N1 180.0(6) 3 . ?
N2 Fe1 N1 80.6(3) 3 3 ?
N2 Fe1 N1 99.4(3) . 3 ?
N2 Fe1 N1 99.4(3) 3 . ?
N2 Fe1 N1 80.6(3) . . ?
N5 Fe1 N1 88.3(2) . 3 ?
N5 Fe1 N1 91.7(2) 3 3 ?
N5 Fe1 N1 91.7(2) . . ?
N5 Fe1 N1 88.3(2) 3 . ?
N2 Fe1 N2 180.0(3) 3 . ?
N5 Fe1 N2 93.5(3) . 3 ?
N5 Fe1 N2 86.5(3) 3 3 ?
N5 Fe1 N2 86.5(3) . . ?
N5 Fe1 N2 93.5(3) 3 . ?
N5 Fe1 N5 180.0(4) . 3 ?
C9 Fe2 C10 41.3(3) . . ?
C9 Fe2 C11 67.9(4) . . ?
C9 Fe2 C12 67.6(4) . . ?
C9 Fe2 C13 41.2(3) . . ?
C9 Fe2 C14 106.6(4) . . ?
C9 Fe2 C15 124.5(4) . . ?
C9 Fe2 C16 161.6(4) . . ?
C9 Fe2 C17 156.0(4) . . ?
C9 Fe2 C18 120.5(4) . . ?
C10 Fe2 C11 40.1(4) . . ?
C10 Fe2 C12 68.3(4) . . ?
C13 Fe2 C10 69.8(4) . . ?
C10 Fe2 C14 119.6(4) . . ?
C10 Fe2 C15 106.6(4) . . ?
C16 Fe2 C10 124.5(4) . . ?
C10 Fe2 C17 161.9(4) . . ?
C18 Fe2 C10 155.0(4) . . ?
C11 Fe2 C12 40.7(4) . . ?
C13 Fe2 C11 68.7(4) . . ?
C11 Fe2 C14 155.1(4) . . ?
C11 Fe2 C15 120.7(4) . . ?
C16 Fe2 C11 108.9(4) . . ?
C17 Fe2 C11 126.6(4) . . ?
C18 Fe2 C11 164.0(5) . . ?
C13 Fe2 C12 40.1(4) . . ?
C12 Fe2 C14 161.7(4) . . ?
C12 Fe2 C15 156.7(4) . . ?
C16 Fe2 C12 122.7(4) . . ?
C17 Fe2 C12 109.5(4) . . ?
C18 Fe2 C12 126.8(5) . . ?
C13 Fe2 C14 124.1(4) . . ?
C13 Fe2 C15 161.7(4) . . ?
C13 Fe2 C16 156.4(4) . . ?
C13 Fe2 C17 120.9(4) . . ?
C18 Fe2 C13 107.9(4) . . ?
C15 Fe2 C14 40.9(4) . . ?
C16 Fe2 C14 68.3(4) . . ?
C17 Fe2 C14 68.3(4) . . ?
C18 Fe2 C14 39.8(5) . . ?
C16 Fe2 C15 40.2(4) . . ?
C17 Fe2 C15 68.0(4) . . ?
C18 Fe2 C15 67.4(5) . . ?
C16 Fe2 C17 40.4(4) . . ?
C18 Fe2 C16 67.6(4) . . ?
C18 Fe2 C17 40.6(4) . . ?
N5 C8 Se 177.0(7) . . ?
C1 N1 C5 116.9(6) . . ?
C1 N1 Fe1 127.9(5) . . ?
C5 N1 Fe1 115.3(5) . . ?
N3 N2 C6 110.8(6) . . ?
N3 N2 Fe1 134.9(5) . . ?
C6 N2 Fe1 113.6(5) . . ?
N2 N3 N4 104.7(6) . . ?
C7 N4 N3 111.9(6) . . ?
C7 N4 C9 129.5(7) . . ?
N3 N4 C9 118.6(6) . . ?
C8 N5 Fe1 169.9(7) . . ?
N1 C1 C2 123.1(8) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C1 C2 C3 120.0(8) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
C4 C3 C2 118.2(7) . . ?
C4 C3 H3 120.9 . . ?
C2 C3 H3 120.9 . . ?
C3 C4 C5 119.3(8) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 122.5(7) . . ?
N1 C5 C6 112.7(6) . . ?
C4 C5 C6 124.6(7) . . ?
C7 C6 N2 107.3(7) . . ?
C7 C6 C5 135.7(7) . . ?
N2 C6 C5 116.9(7) . . ?
N4 C7 C6 105.2(6) . . ?
N4 C7 H7 127.6(15) . . ?
C6 C7 H7 126.6(14) . . ?
N4 C9 C13 125.9(7) . . ?
N4 C9 C10 124.7(7) . . ?
C13 C9 C10 109.4(8) . . ?
N4 C9 Fe2 124.3(5) . . ?
C13 C9 Fe2 69.9(4) . . ?
C10 C9 Fe2 70.5(5) . . ?
C11 C10 C9 106.4(8) . . ?
C11 C10 Fe2 70.1(5) . . ?
C9 C10 Fe2 68.3(4) . . ?
C11 C10 H10 126.8 . . ?
C9 C10 H10 126.8 . . ?
Fe2 C10 H10 126.3 . . ?
C12 C11 C10 108.5(8) . . ?
C12 C11 Fe2 69.6(5) . . ?
C10 C11 Fe2 69.8(5) . . ?
C12 C11 H11 125.7 . . ?
C10 C11 H11 125.7 . . ?
Fe2 C11 H11 126.5 . . ?
C13 C12 C11 109.1(8) . . ?
C13 C12 Fe2 69.2(5) . . ?
C11 C12 Fe2 69.7(5) . . ?
C13 C12 H12 125.4 . . ?
C11 C12 H12 125.4 . . ?
Fe2 C12 H12 127.3 . . ?
C12 C13 C9 106.5(8) . . ?
C12 C13 Fe2 70.7(5) . . ?
C9 C13 Fe2 68.9(4) . . ?
C12 C13 H13 126.8 . . ?
C9 C13 H13 126.8 . . ?
Fe2 C13 H13 125.3 . . ?
C18 C14 C15 106.5(9) . . ?
C18 C14 Fe2 68.6(6) . . ?
C15 C14 Fe2 69.7(5) . . ?
C18 C14 H14 126.8 . . ?
C15 C14 H14 126.8 . . ?
Fe2 C14 H14 126.4 . . ?
C16 C15 C14 107.5(9) . . ?
C16 C15 Fe2 69.0(5) . . ?
C14 C15 Fe2 69.3(6) . . ?
C16 C15 H15 126.3 . . ?
C14 C15 H15 126.3 . . ?
Fe2 C15 H15 127.0 . . ?
C17 C16 C15 109.0(9) . . ?
C17 C16 Fe2 69.9(5) . . ?
C15 C16 Fe2 70.8(5) . . ?
C17 C16 H16 125.5 . . ?
C15 C16 H16 125.5 . . ?
Fe2 C16 H16 125.4 . . ?
C16 C17 C18 106.5(10) . . ?
C16 C17 Fe2 69.7(5) . . ?
C18 C17 Fe2 68.9(5) . . ?
C16 C17 H17 126.8 . . ?
C18 C17 H17 126.8 . . ?
Fe2 C17 H17 126.2 . . ?
C14 C18 C17 110.6(10) . . ?
C14 C18 Fe2 71.6(6) . . ?
C17 C18 Fe2 70.5(5) . . ?
C14 C18 H18 124.7 . . ?
C17 C18 H18 124.7 . . ?
Fe2 C18 H18 124.9 . . ?
Cl2A C19 Cl2 19.0(6) . . ?
Cl2A C19 Cl1A 77(2) . . ?
Cl2 C19 Cl1A 96(3) . . ?
Cl2A C19 Cl1 98(3) . . ?
Cl2 C19 Cl1 116(3) . . ?
Cl1A C19 Cl1 29.2(12) . . ?
Cl2A C19 Cl3B 138(3) . . ?
Cl2 C19 Cl3B 120(3) . . ?
Cl1A C19 Cl3B 143(3) . . ?
Cl1 C19 Cl3B 124(3) . . ?
Cl2A C19 Cl1B 111(2) . . ?
Cl2 C19 Cl1B 126.1(17) . . ?
Cl1A C19 Cl1B 52.6(16) . . ?
Cl1 C19 Cl1B 23.5(10) . . ?
Cl3B C19 Cl1B 107(3) . . ?
Cl2A C19 Cl3 126(3) . . ?
Cl2 C19 Cl3 113(3) . . ?
Cl1A C19 Cl3 125(2) . . ?
Cl1 C19 Cl3 125(2) . . ?
Cl3B C19 Cl3 32.6(10) . . ?
Cl1B C19 Cl3 121(3) . . ?
Cl2A C19 Cl2B 32.8(10) . . ?
Cl2 C19 Cl2B 13.7(6) . . ?
Cl1A C19 Cl2B 110(3) . . ?
Cl1 C19 Cl2B 129(2) . . ?
Cl3B C19 Cl2B 106(3) . . ?
Cl1B C19 Cl2B 135.0(11) . . ?
Cl3 C19 Cl2B 103(2) . . ?
Cl2A C19 Cl3A 120(3) . . ?
Cl2 C19 Cl3A 117(2) . . ?
Cl1A C19 Cl3A 94(2) . . ?
Cl1 C19 Cl3A 102(2) . . ?
Cl3B C19 Cl3A 60.3(12) . . ?
Cl1B C19 Cl3A 109(2) . . ?
Cl3 C19 Cl3A 30.7(4) . . ?
Cl2B C19 Cl3A 114(2) . . ?
Cl1B Cl1 Cl1A 159(3) . . ?
Cl1B Cl1 C19 93(2) . . ?
Cl1A Cl1 C19 67(2) . . ?
Cl1B Cl1 Cl2A 116.1(18) . . ?
Cl1A Cl1 Cl2A 43.5(14) . . ?
C19 Cl1 Cl2A 41.4(16) . . ?
Cl2B Cl2 Cl2A 178(3) . . ?
Cl2B Cl2 C19 112(2) . . ?
Cl2A Cl2 C19 67(2) . . ?
Cl2B Cl2 Cl1A 150.1(17) . . ?
Cl2A Cl2 Cl1A 29.6(12) . . ?
C19 Cl2 Cl1A 37.7(17) . . ?
Cl3B Cl3 Cl3A 140.1(16) . . ?
Cl3B Cl3 C19 75(2) . . ?
Cl3A Cl3 C19 83.5(18) . . ?
Cl3B Cl3 Cl3B 41.5(16) . 3_665 ?
Cl3A Cl3 Cl3B 161.8(10) . 3_665 ?
C19 Cl3 Cl3B 80.2(18) . 3_665 ?
Cl1 Cl1A Cl1B 10.2(14) . . ?
Cl1 Cl1A C19 84(2) . . ?
Cl1B Cl1A C19 74.4(19) . . ?
Cl1 Cl1A Cl2A 120.2(17) . . ?
Cl1B Cl1A Cl2A 110.6(7) . . ?
C19 Cl1A Cl2A 54.7(17) . . ?
Cl1 Cl1A Cl3A 97.6(16) . . ?
Cl1B Cl1A Cl3A 93.3(6) . . ?
C19 Cl1A Cl3A 46.4(5) . . ?
Cl2A Cl1A Cl3A 83.7(5) . . ?
Cl1 Cl1A Cl2 116.0(17) . . ?
Cl1B Cl1A Cl2 106.1(6) . . ?
C19 Cl1A Cl2 46.3(18) . . ?
Cl2A Cl1A Cl2 8.4(3) . . ?
Cl3A Cl1A Cl2 76.6(4) . . ?
Cl1 Cl1B Cl1A 11.2(16) . . ?
Cl1 Cl1B C19 64(2) . . ?
Cl1A Cl1B C19 53.0(17) . . ?
Cl2 Cl2A Cl2B 0.9(13) . . ?
Cl2 Cl2A C19 94(2) . . ?
Cl2B Cl2A C19 93.6(19) . . ?
Cl2 Cl2A Cl1A 142.0(15) . . ?
Cl2B Cl2A Cl1A 141.8(8) . . ?
C19 Cl2A Cl1A 48.3(18) . . ?
Cl2 Cl2A Cl1 132.6(15) . . ?
Cl2B Cl2A Cl1 132.2(8) . . ?
C19 Cl2A Cl1 40.9(18) . . ?
Cl1A Cl2A Cl1 16.3(5) . . ?
Cl2 Cl2B Cl2A 1.0(14) . . ?
Cl2 Cl2B C19 54(2) . . ?
Cl2A Cl2B C19 53.6(15) . . ?
Cl3 Cl3A Cl3B 20.1(8) . . ?
Cl3 Cl3A C19 65.7(19) . . ?
Cl3B Cl3A C19 56.4(18) . . ?
Cl3 Cl3A Cl1A 104.5(8) . . ?
Cl3B Cl3A Cl1A 91.7(7) . . ?
C19 Cl3A Cl1A 39.2(17) . . ?
Cl3 Cl3B Cl3B 116(2) . 3_665 ?
Cl3 Cl3B Cl3A 19.9(9) . . ?
Cl3B Cl3B Cl3A 133.0(19) 3_665 . ?
Cl3 Cl3B C19 72.2(17) . . ?
Cl3B Cl3B C19 99(2) 3_665 . ?
Cl3A Cl3B C19 63.4(11) . . ?
Cl3 Cl3B Cl3 138.5(16) . 3_665 ?
Cl3B Cl3B Cl3 22.5(9) 3_665 3_665 ?
Cl3A Cl3B Cl3 154.6(11) . 3_665 ?
C19 Cl3B Cl3 104.4(15) . 3_665 ?

_diffrn_measured_fraction_theta_max 0.891
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         1.555
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.168
####################################################################### 
# 
# 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_compound2_275K
_database_code_depnum_ccdc_archive 'CCDC 1417556'
_audit_update_record             
;
2015-09-14 deposited with the CCDC.
2015-09-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37 H29 Cl3 Fe3 N10 Se2'
_chemical_formula_weight         1045.52

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/c

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

_cell_length_a                   7.8150(3)
_cell_length_b                   15.0288(5)
_cell_length_c                   19.6192(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 107.614(4)
_cell_angle_gamma                90.00
_cell_volume                     2196.24(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    275(1)
_cell_measurement_reflns_used    2607
_cell_measurement_theta_min      3.7600
_cell_measurement_theta_max      20.3100

_exptl_crystal_description       prismatic
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1036
_exptl_absorpt_coefficient_mu    2.856
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.7632
_exptl_absorpt_correction_T_max  0.8943
_exptl_absorpt_process_details   'Empirical absorption correction:XABS2'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      275(1)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19364
_diffrn_reflns_av_R_equivalents  0.0790
_diffrn_reflns_av_sigmaI/netI    0.1190
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.48
_diffrn_reflns_theta_max         29.95
_reflns_number_total             5640
_reflns_number_gt                2278
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       'HKL DENZO'
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_solution    SHELXS-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia 1997)'
_computing_publication_material  'WinGX publication routines (Faruguia, 1999)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1301P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5640
_refine_ls_number_parameters     275
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.2059
_refine_ls_R_factor_gt           0.0864
_refine_ls_wR_factor_ref         0.2877
_refine_ls_wR_factor_gt          0.2120
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_restrained_S_all      0.990
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl1 Cl 0.6881(11) 0.5758(5) 1.1378(3) 0.145(3) Uani 0.50 1 d PD . .
Cl2 Cl 0.7213(14) 0.6873(4) 1.0140(5) 0.178(4) Uani 0.50 1 d PD . .
Cl3 Cl 0.793(2) 0.5072(6) 1.0186(5) 0.122(5) Uani 0.30 1 d PD . .
Cl3A Cl 0.618(3) 0.5131(11) 0.9992(8) 0.123(7) Uani 0.20 1 d PD . .
C19 C 0.724(4) 0.5928(7) 1.0589(7) 0.30(3) Uiso 0.50 1 d PD . .
Se Se 1.27246(15) 0.70766(6) 1.09934(6) 0.0916(5) Uani 1 1 d . . .
Fe1 Fe 1.0000 1.0000 1.0000 0.0506(4) Uani 1 2 d S . .
Fe2 Fe 0.89063(16) 0.85523(8) 1.30095(7) 0.0683(4) Uani 1 1 d . . .
N1 N 0.7525(8) 0.9398(4) 0.9291(3) 0.0522(14) Uani 1 1 d . . .
N2 N 0.8391(8) 0.9741(4) 1.0695(4) 0.0550(15) Uani 1 1 d . . .
N5 N 1.1126(9) 0.8723(4) 1.0288(4) 0.0623(17) Uani 1 1 d . . .
N3 N 0.8662(8) 0.9808(4) 1.1386(4) 0.0578(16) Uani 1 1 d . . .
N4 N 0.7300(8) 0.9343(4) 1.1511(4) 0.0568(16) Uani 1 1 d D . .
C1 C 0.7116(11) 0.9318(5) 0.8597(5) 0.064(2) Uani 1 1 d . . .
H1 H 0.7906 0.9559 0.8375 0.077 Uiso 1 1 calc R . .
C2 C 0.5563(11) 0.8892(5) 0.8162(5) 0.068(2) Uani 1 1 d . . .
H2 H 0.5316 0.8842 0.7669 0.081 Uiso 1 1 calc R . .
C3 C 0.4422(11) 0.8553(5) 0.8523(5) 0.074(3) Uani 1 1 d . . .
H3 H 0.3382 0.8257 0.8267 0.089 Uiso 1 1 calc R . .
C4 C 0.4807(10) 0.8647(5) 0.9260(5) 0.065(2) Uani 1 1 d . . .
H4 H 0.4031 0.8428 0.9497 0.078 Uiso 1 1 calc R . .
C5 C 0.6367(10) 0.9073(4) 0.9625(5) 0.0534(19) Uani 1 1 d . . .
C6 C 0.6886(9) 0.9230(4) 1.0395(4) 0.0510(18) Uani 1 1 d D . .
C7 C 0.6212(10) 0.8983(5) 1.0919(4) 0.0565(19) Uani 1 1 d . . .
C8 C 1.1736(11) 0.8073(5) 1.0561(4) 0.0567(19) Uani 1 1 d . . .
C9 C 0.7248(11) 0.9287(5) 1.2227(5) 0.065(2) Uani 1 1 d . . .
C10 C 0.6239(12) 0.8641(6) 1.2473(5) 0.074(2) Uani 1 1 d . . .
H10 H 0.5548 0.8182 1.2210 0.089 Uiso 1 1 calc R . .
C11 C 0.6510(14) 0.8842(8) 1.3207(6) 0.090(3) Uani 1 1 d . . .
H11 H 0.5996 0.8540 1.3510 0.108 Uiso 1 1 calc R . .
C12 C 0.7660(14) 0.9561(7) 1.3396(6) 0.089(3) Uani 1 1 d . . .
H12 H 0.8047 0.9816 1.3848 0.107 Uiso 1 1 calc R . .
C13 C 0.8156(12) 0.9848(5) 1.2802(5) 0.069(2) Uani 1 1 d . . .
H13 H 0.8928 1.0314 1.2789 0.083 Uiso 1 1 calc R . .
C14 C 1.0533(18) 0.7888(9) 1.2566(8) 0.109(4) Uani 1 1 d . . .
H14 H 1.0454 0.7914 1.2084 0.131 Uiso 1 1 calc R . .
C15 C 0.9681(16) 0.7272(7) 1.2885(7) 0.098(3) Uani 1 1 d . . .
H15 H 0.8947 0.6803 1.2661 0.117 Uiso 1 1 calc R . .
C16 C 1.0134(16) 0.7491(8) 1.3586(6) 0.095(3) Uani 1 1 d . . .
H16 H 0.9721 0.7191 1.3921 0.114 Uiso 1 1 calc R . .
C17 C 1.1263(15) 0.8201(9) 1.3744(7) 0.106(4) Uani 1 1 d . . .
H17 H 1.1751 0.8457 1.4193 0.127 Uiso 1 1 calc R . .
C18 C 1.1551(15) 0.8473(8) 1.3114(10) 0.114(4) Uani 1 1 d . . .
H18 H 1.2267 0.8944 1.3057 0.136 Uiso 1 1 calc R . .
H7 H 0.517(8) 0.872(6) 1.0867(13) 0.136 Uiso 1 1 d D . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl1 C19 1.676(9) . ?
Cl2 C19 1.668(9) . ?
Cl3 Cl3A 1.31(2) . ?
Cl3 C19 1.680(9) . ?
Cl3A C19 1.705(10) . ?
Cl3A Cl3A 1.89(4) 3_667 ?
Se C8 1.778(8) . ?
Fe1 N1 2.206(6) 3_777 ?
Fe1 N1 2.206(6) . ?
Fe1 N2 2.152(6) 3_777 ?
Fe1 N2 2.152(6) . ?
Fe1 N5 2.116(6) 3_777 ?
Fe1 N5 2.116(6) . ?
Fe2 C9 2.013(8) . ?
Fe2 C10 2.035(9) . ?
Fe2 C11 2.071(10) . ?
Fe2 C12 2.066(10) . ?
Fe2 C13 2.039(8) . ?
Fe2 C14 2.009(10) . ?
Fe2 C15 2.054(10) . ?
Fe2 C16 2.022(10) . ?
Fe2 C17 2.035(11) . ?
Fe2 C18 2.018(11) . ?
N1 C1 1.307(10) . ?
N1 C5 1.358(9) . ?
N2 N3 1.311(8) . ?
N2 C6 1.379(9) . ?
N5 C8 1.145(9) . ?
N3 N4 1.357(8) . ?
N4 C7 1.330(10) . ?
N4 C9 1.420(10) . ?
C1 C2 1.408(11) . ?
C1 H1 0.9300 . ?
C2 C3 1.392(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.391(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.371(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.461(11) . ?
C6 C7 1.341(10) . ?
C7 H7 0.886(14) . ?
C9 C13 1.415(12) . ?
C9 C10 1.424(12) . ?
C10 C11 1.423(13) . ?
C10 H10 0.9300 . ?
C11 C12 1.382(14) . ?
C11 H11 0.9300 . ?
C12 C13 1.401(12) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.395(15) . ?
C14 C18 1.428(17) . ?
C14 H14 0.9300 . ?
C15 C16 1.353(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.360(15) . ?
C16 H16 0.9300 . ?
C17 C18 1.384(16) . ?
C17 H17 0.9300 . ?
C18 H18 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
Cl3A Cl3 C19 68.3(7) . . ?
Cl3 Cl3A C19 66.3(7) . . ?
Cl3 Cl3A Cl3A 157(2) . 3_667 ?
C19 Cl3A Cl3A 114.2(17) . 3_667 ?
Cl2 C19 Cl3 111.0(7) . . ?
Cl2 C19 Cl1 129.7(8) . . ?
Cl3 C19 Cl1 119.1(8) . . ?
Cl2 C19 Cl3A 108.0(11) . . ?
Cl3 C19 Cl3A 45.5(8) . . ?
Cl1 C19 Cl3A 110.1(10) . . ?
N1 Fe1 N1 180.000(1) 3_777 . ?
N2 Fe1 N1 104.1(2) 3_777 . ?
N2 Fe1 N1 75.9(2) . . ?
N2 Fe1 N1 75.9(2) 3_777 3_777 ?
N2 Fe1 N1 104.1(2) . 3_777 ?
N5 Fe1 N1 90.6(2) 3_777 3_777 ?
N5 Fe1 N1 89.4(2) . 3_777 ?
N5 Fe1 N1 89.4(2) 3_777 . ?
N5 Fe1 N1 90.6(2) . . ?
N2 Fe1 N2 180.000(2) 3_777 . ?
N5 Fe1 N2 86.7(2) 3_777 3_777 ?
N5 Fe1 N2 93.3(2) . 3_777 ?
N5 Fe1 N2 93.3(2) 3_777 . ?
N5 Fe1 N2 86.7(2) . . ?
N5 Fe1 N5 180.000(4) 3_777 . ?
C9 Fe2 C10 41.2(3) . . ?
C9 Fe2 C11 67.5(4) . . ?
C9 Fe2 C12 67.1(4) . . ?
C9 Fe2 C13 40.9(3) . . ?
C14 Fe2 C9 106.8(4) . . ?
C9 Fe2 C15 124.6(5) . . ?
C9 Fe2 C16 161.2(5) . . ?
C9 Fe2 C17 156.7(5) . . ?
C9 Fe2 C18 120.9(5) . . ?
C10 Fe2 C11 40.5(4) . . ?
C10 Fe2 C12 67.6(4) . . ?
C10 Fe2 C13 69.3(4) . . ?
C14 Fe2 C10 119.5(5) . . ?
C10 Fe2 C15 107.0(5) . . ?
C16 Fe2 C10 125.4(5) . . ?
C17 Fe2 C10 161.6(5) . . ?
C18 Fe2 C10 156.0(6) . . ?
C12 Fe2 C11 39.0(4) . . ?
C13 Fe2 C11 67.3(4) . . ?
C14 Fe2 C11 155.8(6) . . ?
C15 Fe2 C11 122.4(5) . . ?
C16 Fe2 C11 111.4(5) . . ?
C17 Fe2 C11 126.7(5) . . ?
C18 Fe2 C11 161.8(6) . . ?
C13 Fe2 C12 39.9(3) . . ?
C14 Fe2 C12 162.4(5) . . ?
C15 Fe2 C12 156.9(5) . . ?
C16 Fe2 C12 124.8(5) . . ?
C17 Fe2 C12 110.9(5) . . ?
C18 Fe2 C12 126.0(6) . . ?
C14 Fe2 C13 124.7(5) . . ?
C13 Fe2 C15 161.5(5) . . ?
C16 Fe2 C13 157.5(5) . . ?
C17 Fe2 C13 122.2(5) . . ?
C18 Fe2 C13 107.5(4) . . ?
C14 Fe2 C15 40.1(5) . . ?
C14 Fe2 C16 66.1(5) . . ?
C14 Fe2 C17 67.8(5) . . ?
C14 Fe2 C18 41.5(5) . . ?
C16 Fe2 C15 38.8(4) . . ?
C17 Fe2 C15 66.7(5) . . ?
C18 Fe2 C15 68.1(5) . . ?
C16 Fe2 C17 39.2(4) . . ?
C18 Fe2 C16 66.3(5) . . ?
C18 Fe2 C17 39.9(5) . . ?
C1 N1 C5 118.8(7) . . ?
C1 N1 Fe1 125.8(5) . . ?
C5 N1 Fe1 115.4(5) . . ?
N3 N2 C6 109.6(6) . . ?
N3 N2 Fe1 134.3(5) . . ?
C6 N2 Fe1 114.6(5) . . ?
C8 N5 Fe1 168.1(7) . . ?
N2 N3 N4 104.9(6) . . ?
C7 N4 N3 112.4(7) . . ?
C7 N4 C9 129.6(7) . . ?
N3 N4 C9 117.9(7) . . ?
N1 C1 C2 124.5(8) . . ?
N1 C1 H1 117.7 . . ?
C2 C1 H1 117.7 . . ?
C3 C2 C1 115.2(8) . . ?
C3 C2 H2 122.4 . . ?
C1 C2 H2 122.4 . . ?
C4 C3 C2 121.4(8) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C5 C4 C3 118.0(8) . . ?
C5 C4 H4 121.0 . . ?
C3 C4 H4 121.0 . . ?
N1 C5 C4 122.2(8) . . ?
N1 C5 C6 115.1(7) . . ?
C4 C5 C6 122.7(7) . . ?
C7 C6 N2 108.0(7) . . ?
C7 C6 C5 134.2(7) . . ?
N2 C6 C5 117.8(7) . . ?
N4 C7 C6 105.1(6) . . ?
N4 C7 H7 127.3(15) . . ?
C6 C7 H7 126.7(15) . . ?
N5 C8 Se 178.8(8) . . ?
C13 C9 C10 109.3(8) . . ?
C13 C9 N4 126.6(8) . . ?
C10 C9 N4 124.1(8) . . ?
C13 C9 Fe2 70.5(5) . . ?
C10 C9 Fe2 70.2(5) . . ?
N4 C9 Fe2 125.6(5) . . ?
C11 C10 C9 105.6(9) . . ?
C11 C10 Fe2 71.1(6) . . ?
C9 C10 Fe2 68.6(5) . . ?
C11 C10 H10 127.2 . . ?
C9 C10 H10 127.2 . . ?
Fe2 C10 H10 124.8 . . ?
C12 C11 C10 108.8(9) . . ?
C12 C11 Fe2 70.3(6) . . ?
C10 C11 Fe2 68.4(5) . . ?
C12 C11 H11 125.6 . . ?
C10 C11 H11 125.6 . . ?
Fe2 C11 H11 127.3 . . ?
C11 C12 C13 109.8(10) . . ?
C11 C12 Fe2 70.7(6) . . ?
C13 C12 Fe2 69.0(5) . . ?
C11 C12 H12 125.1 . . ?
C13 C12 H12 125.1 . . ?
Fe2 C12 H12 126.8 . . ?
C12 C13 C9 106.3(9) . . ?
C12 C13 Fe2 71.1(5) . . ?
C9 C13 Fe2 68.6(5) . . ?
C12 C13 H13 126.8 . . ?
C9 C13 H13 126.8 . . ?
Fe2 C13 H13 125.1 . . ?
C15 C14 C18 107.7(12) . . ?
C15 C14 Fe2 71.6(6) . . ?
C18 C14 Fe2 69.5(7) . . ?
C15 C14 H14 126.1 . . ?
C18 C14 H14 126.1 . . ?
Fe2 C14 H14 124.3 . . ?
C16 C15 C14 106.3(12) . . ?
C16 C15 Fe2 69.3(6) . . ?
C14 C15 Fe2 68.2(6) . . ?
C16 C15 H15 126.9 . . ?
C14 C15 H15 126.9 . . ?
Fe2 C15 H15 127.1 . . ?
C15 C16 C17 112.0(11) . . ?
C15 C16 Fe2 71.9(6) . . ?
C17 C16 Fe2 71.0(6) . . ?
C15 C16 H16 124.0 . . ?
C17 C16 H16 124.0 . . ?
Fe2 C16 H16 124.7 . . ?
C16 C17 C18 107.3(12) . . ?
C16 C17 Fe2 69.9(6) . . ?
C18 C17 Fe2 69.4(7) . . ?
C16 C17 H17 126.3 . . ?
C18 C17 H17 126.3 . . ?
Fe2 C17 H17 126.0 . . ?
C17 C18 C14 106.6(11) . . ?
C17 C18 Fe2 70.7(7) . . ?
C14 C18 Fe2 68.9(6) . . ?
C17 C18 H18 126.7 . . ?
C14 C18 H18 126.7 . . ?
Fe2 C18 H18 125.3 . . ?

_diffrn_measured_fraction_theta_max 0.887
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.650
_refine_diff_density_min         -0.447
_refine_diff_density_rms         0.127
