# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_FO6094
_database_code_depnum_ccdc_archive 'CCDC 1530275'
_audit_update_record             
;
2017-01-30 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H21 Fe2 N O8 Se2'
_chemical_formula_sum            'C26 H21 Fe2 N O8 Se2'
_chemical_formula_weight         745.06

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

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                   15.9293(5)
_cell_length_b                   10.8047(3)
_cell_length_c                   16.2295(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.760(1)
_cell_angle_gamma                90
_cell_volume                     2779.18(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    17737
_cell_measurement_theta_min      2.27
_cell_measurement_theta_max      27.44

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.115
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.102
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.781
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1472
_exptl_absorpt_coefficient_mu    3.712
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5809
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17737
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_av_sigmaI/netI    0.0437
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_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         2.27
_diffrn_reflns_theta_max         27.44
_reflns_number_total             6275
_reflns_number_gt                5292
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0188P)²+9.7055P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6275
_refine_ls_number_parameters     417
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_gt           0.0408
_refine_ls_wR_factor_ref         0.0879
_refine_ls_wR_factor_gt          0.0815
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.81115(3) 0.36040(5) 0.65082(3) 0.02036(13) Uani 1 1 d . . .
Fe2 Fe 0.75677(3) 0.22816(5) 0.76515(3) 0.01854(12) Uani 1 1 d . . .
Se1 Se 0.67765(2) 0.39077(3) 0.69827(2) 0.01894(9) Uani 1 1 d . . .
Se2 Se 0.76940(2) 0.15161(4) 0.63097(2) 0.01999(9) Uani 1 1 d . . .
O1 O 0.32478(18) 0.3463(3) 0.42189(17) 0.0288(6) Uani 1 1 d . . .
O2 O 0.4630(2) 0.0239(3) 0.31747(18) 0.0345(7) Uani 1 1 d . . .
O3 O 0.6147(2) 0.1147(3) 0.84070(18) 0.0355(7) Uani 1 1 d . . .
O4 O 0.8167(2) 0.3896(3) 0.90354(19) 0.0375(8) Uani 1 1 d . . .
O5 O 0.8968(2) 0.0622(3) 0.82242(19) 0.0381(8) Uani 1 1 d . . .
O6 O 0.8626(2) 0.6033(3) 0.7210(2) 0.0411(8) Uani 1 1 d . . .
O7 O 0.9863(2) 0.2723(4) 0.6651(3) 0.0569(11) Uani 1 1 d . . .
O8 O 0.7784(3) 0.4333(3) 0.47615(18) 0.0474(9) Uani 1 1 d . . .
N1 N 0.3918(2) 0.1819(3) 0.37133(19) 0.0235(7) Uani 1 1 d . . .
C1 C 0.5909(2) 0.3325(4) 0.6162(2) 0.0198(8) Uani 1 1 d . . .
C2 C 0.5190(3) 0.4040(4) 0.6129(2) 0.0222(8) Uani 1 1 d . . .
H2 H 0.514(2) 0.468(4) 0.655(2) 0.016(10) Uiso 1 1 d . . .
C3 C 0.4519(3) 0.3852(4) 0.5516(2) 0.0236(8) Uani 1 1 d . . .
H3 H 0.407(3) 0.430(4) 0.551(3) 0.024(11) Uiso 1 1 d . . .
C4 C 0.4576(2) 0.2940(4) 0.4929(2) 0.0195(7) Uani 1 1 d . . .
C5 C 0.5285(2) 0.2163(3) 0.4961(2) 0.0195(8) Uani 1 1 d . . .
C6 C 0.5316(2) 0.1211(4) 0.4365(2) 0.0216(8) Uani 1 1 d . . .
C7 C 0.5992(3) 0.0413(4) 0.4396(2) 0.0252(9) Uani 1 1 d . . .
H7 H 0.598(3) -0.019(4) 0.404(3) 0.023(11) Uiso 1 1 d . . .
C8 C 0.6652(3) 0.0554(4) 0.5012(2) 0.0227(8) Uani 1 1 d . . .
H8 H 0.710(3) 0.011(4) 0.504(3) 0.026(12) Uiso 1 1 d . . .
C9 C 0.6662(2) 0.1494(4) 0.5589(2) 0.0198(8) Uani 1 1 d . . .
C10 C 0.5974(2) 0.2335(3) 0.5586(2) 0.0175(7) Uani 1 1 d . . .
C11 C 0.3862(2) 0.2785(4) 0.4272(2) 0.0212(8) Uani 1 1 d . . .
C12 C 0.4615(3) 0.1038(4) 0.3701(2) 0.0257(8) Uani 1 1 d . . .
C13 C 0.3191(3) 0.1592(4) 0.3096(2) 0.0254(9) Uani 1 1 d . . .
H13A H 0.2667 0.1808 0.3344 0.030 Uiso 1 1 calc R . .
H13B H 0.3167 0.0699 0.2961 0.030 Uiso 1 1 calc R . .
C14 C 0.3221(3) 0.2323(4) 0.2300(3) 0.0258(9) Uani 1 1 d . . .
H14B H 0.320(3) 0.315(5) 0.238(3) 0.031(13) Uiso 1 1 d . . .
H14A H 0.371(3) 0.219(5) 0.206(3) 0.042(14) Uiso 1 1 d . . .
C15 C 0.2462(3) 0.1971(4) 0.1690(2) 0.0254(8) Uani 1 1 d . . .
H15B H 0.252(3) 0.115(5) 0.153(3) 0.033(13) Uiso 1 1 d . . .
H15A H 0.198(3) 0.203(4) 0.201(3) 0.021(11) Uiso 1 1 d . . .
C16 C 0.2312(3) 0.2832(4) 0.0946(2) 0.0269(9) Uani 1 1 d . . .
H16B H 0.279(3) 0.280(4) 0.063(3) 0.032(12) Uiso 1 1 d . . .
H16A H 0.227(3) 0.366(5) 0.116(3) 0.035(13) Uiso 1 1 d . . .
C17 C 0.1510(3) 0.2532(5) 0.0401(3) 0.0347(10) Uani 1 1 d . . .
H17B H 0.112(3) 0.246(5) 0.069(3) 0.046(17) Uiso 1 1 d . . .
H17A H 0.157(4) 0.170(7) 0.011(4) 0.09(2) Uiso 1 1 d . . .
C18 C 0.1267(3) 0.3448(5) -0.0277(3) 0.0294(9) Uani 1 1 d . . .
H18B H 0.172(4) 0.345(5) -0.064(3) 0.055(17) Uiso 1 1 d . . .
H18A H 0.129(3) 0.424(5) -0.002(3) 0.053(16) Uiso 1 1 d . . .
C19 C 0.0424(3) 0.3219(5) -0.0778(3) 0.0359(11) Uani 1 1 d . . .
H19B H -0.001(3) 0.322(5) -0.039(3) 0.042(14) Uiso 1 1 d . . .
H19A H 0.038(4) 0.241(6) -0.098(4) 0.062(19) Uiso 1 1 d . . .
C20 C 0.0218(4) 0.4187(6) -0.1435(3) 0.0609(18) Uani 1 1 d . . .
H20B H 0.0659 0.4197 -0.1814 0.091 Uiso 1 1 calc R . .
H20A H 0.0185 0.5000 -0.1174 0.091 Uiso 1 1 calc R . .
H20C H -0.0326 0.3991 -0.1745 0.091 Uiso 1 1 calc R . .
C21 C 0.6702(3) 0.1538(4) 0.8093(2) 0.0251(8) Uani 1 1 d . . .
C22 C 0.7909(3) 0.3288(4) 0.8492(2) 0.0258(9) Uani 1 1 d . . .
C23 C 0.8414(3) 0.1243(4) 0.7999(2) 0.0258(9) Uani 1 1 d . . .
C24 C 0.8425(3) 0.5084(4) 0.6945(2) 0.0270(9) Uani 1 1 d . . .
C25 C 0.9183(3) 0.3069(5) 0.6585(3) 0.0351(10) Uani 1 1 d . . .
C26 C 0.7929(3) 0.4074(4) 0.5442(3) 0.0308(10) Uani 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C25 1.794(5) . ?
Fe1 C26 1.799(4) . ?
Fe1 C24 1.799(4) . ?
Fe1 Se1 2.3561(7) . ?
Fe1 Se2 2.3649(7) . ?
Fe1 Fe2 2.5607(7) . ?
Fe2 C22 1.786(4) . ?
Fe2 C23 1.801(4) . ?
Fe2 C21 1.805(4) . ?
Fe2 Se2 2.3568(6) . ?
Fe2 Se1 2.3619(7) . ?
Se1 C1 1.926(4) . ?
Se2 C9 1.919(4) . ?
O1 C11 1.218(5) . ?
O2 C12 1.217(5) . ?
O3 C21 1.144(5) . ?
O4 C22 1.143(5) . ?
O5 C23 1.139(5) . ?
O6 C24 1.146(5) . ?
O7 C25 1.141(6) . ?
O8 C26 1.140(5) . ?
N1 C11 1.391(5) . ?
N1 C12 1.395(5) . ?
N1 C13 1.474(5) . ?
C1 C2 1.379(5) . ?
C1 C10 1.431(5) . ?
C2 C3 1.400(5) . ?
C2 H2 0.98(4) . ?
C3 C4 1.381(6) . ?
C3 H3 0.86(4) . ?
C4 C5 1.404(5) . ?
C4 C11 1.488(5) . ?
C5 C6 1.416(5) . ?
C5 C10 1.430(5) . ?
C6 C7 1.376(6) . ?
C6 C12 1.484(5) . ?
C7 C8 1.384(6) . ?
C7 H7 0.88(4) . ?
C8 C9 1.380(5) . ?
C8 H8 0.86(4) . ?
C9 C10 1.424(5) . ?
C13 C14 1.520(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.531(6) . ?
C14 H14B 0.91(5) . ?
C14 H14A 0.92(5) . ?
C15 C16 1.523(6) . ?
C15 H15B 0.94(5) . ?
C15 H15A 0.98(4) . ?
C16 C17 1.515(6) . ?
C16 H16B 0.97(5) . ?
C16 H16A 0.96(5) . ?
C17 C18 1.502(6) . ?
C17 H17B 0.82(6) . ?
C17 H17A 1.02(8) . ?
C18 C19 1.518(6) . ?
C18 H18B 0.97(6) . ?
C18 H18A 0.95(6) . ?
C19 C20 1.506(7) . ?
C19 H19B 0.99(5) . ?
C19 H19A 0.94(6) . ?
C20 H20B 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C25 Fe1 C26 102.6(2) . . ?
C25 Fe1 C24 92.0(2) . . ?
C26 Fe1 C24 98.07(19) . . ?
C25 Fe1 Se1 154.91(15) . . ?
C26 Fe1 Se1 102.20(15) . . ?
C24 Fe1 Se1 88.38(13) . . ?
C25 Fe1 Se2 87.40(16) . . ?
C26 Fe1 Se2 97.00(14) . . ?
C24 Fe1 Se2 164.69(13) . . ?
Se1 Fe1 Se2 85.79(2) . . ?
C25 Fe1 Fe2 99.14(15) . . ?
C26 Fe1 Fe2 145.16(14) . . ?
C24 Fe1 Fe2 108.12(13) . . ?
Se1 Fe1 Fe2 57.236(19) . . ?
Se2 Fe1 Fe2 57.007(19) . . ?
C22 Fe2 C23 88.82(19) . . ?
C22 Fe2 C21 98.84(18) . . ?
C23 Fe2 C21 100.11(18) . . ?
C22 Fe2 Se2 150.66(13) . . ?
C23 Fe2 Se2 86.56(12) . . ?
C21 Fe2 Se2 110.50(13) . . ?
C22 Fe2 Se1 90.31(14) . . ?
C23 Fe2 Se1 162.89(13) . . ?
C21 Fe2 Se1 96.91(13) . . ?
Se2 Fe2 Se1 85.85(2) . . ?
C22 Fe2 Fe1 96.57(13) . . ?
C23 Fe2 Fe1 106.12(13) . . ?
C21 Fe2 Fe1 149.73(13) . . ?
Se2 Fe2 Fe1 57.308(19) . . ?
Se1 Fe2 Fe1 57.02(2) . . ?
C1 Se1 Fe1 109.68(11) . . ?
C1 Se1 Fe2 112.78(12) . . ?
Fe1 Se1 Fe2 65.74(2) . . ?
C9 Se2 Fe2 114.85(11) . . ?
C9 Se2 Fe1 107.87(12) . . ?
Fe2 Se2 Fe1 65.69(2) . . ?
C11 N1 C12 124.5(3) . . ?
C11 N1 C13 118.0(3) . . ?
C12 N1 C13 117.5(3) . . ?
C2 C1 C10 120.5(3) . . ?
C2 C1 Se1 112.3(3) . . ?
C10 C1 Se1 127.1(3) . . ?
C1 C2 C3 121.3(4) . . ?
C1 C2 H2 119(2) . . ?
C3 C2 H2 120(2) . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120(3) . . ?
C2 C3 H3 120(3) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 C11 118.5(3) . . ?
C5 C4 C11 120.9(3) . . ?
C4 C5 C6 119.5(3) . . ?
C4 C5 C10 120.4(3) . . ?
C6 C5 C10 120.1(4) . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 C12 118.5(4) . . ?
C5 C6 C12 120.8(4) . . ?
C6 C7 C8 119.5(4) . . ?
C6 C7 H7 119(3) . . ?
C8 C7 H7 122(3) . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 115(3) . . ?
C7 C8 H8 123(3) . . ?
C8 C9 C10 120.7(3) . . ?
C8 C9 Se2 112.0(3) . . ?
C10 C9 Se2 127.3(3) . . ?
C9 C10 C5 117.1(3) . . ?
C9 C10 C1 125.5(3) . . ?
C5 C10 C1 117.5(3) . . ?
O1 C11 N1 120.6(3) . . ?
O1 C11 C4 122.2(4) . . ?
N1 C11 C4 117.2(3) . . ?
O2 C12 N1 120.7(4) . . ?
O2 C12 C6 122.2(4) . . ?
N1 C12 C6 117.1(3) . . ?
N1 C13 C14 113.7(3) . . ?
N1 C13 H13A 108.8 . . ?
C14 C13 H13A 108.8 . . ?
N1 C13 H13B 108.8 . . ?
C14 C13 H13B 108.8 . . ?
H13A C13 H13B 107.7 . . ?
C13 C14 C15 109.4(3) . . ?
C13 C14 H14B 113(3) . . ?
C15 C14 H14B 108(3) . . ?
C13 C14 H14A 113(3) . . ?
C15 C14 H14A 109(3) . . ?
H14B C14 H14A 105(4) . . ?
C16 C15 C14 114.3(4) . . ?
C16 C15 H15B 112(3) . . ?
C14 C15 H15B 109(3) . . ?
C16 C15 H15A 108(2) . . ?
C14 C15 H15A 105(2) . . ?
H15B C15 H15A 108(4) . . ?
C17 C16 C15 112.9(4) . . ?
C17 C16 H16B 110(3) . . ?
C15 C16 H16B 109(3) . . ?
C17 C16 H16A 109(3) . . ?
C15 C16 H16A 107(3) . . ?
H16B C16 H16A 108(4) . . ?
C18 C17 C16 115.3(4) . . ?
C18 C17 H17B 109(4) . . ?
C16 C17 H17B 109(4) . . ?
C18 C17 H17A 106(4) . . ?
C16 C17 H17A 110(4) . . ?
H17B C17 H17A 107(5) . . ?
C17 C18 C19 115.7(4) . . ?
C17 C18 H18B 107(3) . . ?
C19 C18 H18B 110(3) . . ?
C17 C18 H18A 107(3) . . ?
C19 C18 H18A 112(3) . . ?
H18B C18 H18A 105(5) . . ?
C20 C19 C18 112.6(4) . . ?
C20 C19 H19B 110(3) . . ?
C18 C19 H19B 107(3) . . ?
C20 C19 H19A 113(4) . . ?
C18 C19 H19A 112(4) . . ?
H19B C19 H19A 101(5) . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20A 109.5 . . ?
H20B C20 H20A 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
O3 C21 Fe2 174.8(4) . . ?
O4 C22 Fe2 176.3(4) . . ?
O5 C23 Fe2 177.5(4) . . ?
O6 C24 Fe1 178.9(4) . . ?
O7 C25 Fe1 178.5(5) . . ?
O8 C26 Fe1 176.8(4) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.44
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         0.580
_refine_diff_density_min         -0.603
_refine_diff_density_rms         0.103
####################################################################### 
# 
# 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_FO6077
_database_code_depnum_ccdc_archive 'CCDC 1530273'
_audit_update_record             
;
2017-01-30 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C24 H19 Cl2 N O2 Se2), C H2 Cl2'
_chemical_formula_sum            'C24.50 H20 Cl3 N O2 Se2'
_chemical_formula_weight         624.68

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'
O O 0.0106 0.0060 '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'
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   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_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                   8.2929(2)
_cell_length_b                   27.6030(6)
_cell_length_c                   21.7671(4)
_cell_angle_alpha                90
_cell_angle_beta                 98.931(1)
_cell_angle_gamma                90
_cell_volume                     4922.27(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    33596
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      27.42

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.112
_exptl_crystal_size_min          0.108
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2472
_exptl_absorpt_coefficient_mu    3.353
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6426
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33596
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0467
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         27.42
_reflns_number_total             11117
_reflns_number_gt                8798
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0215P)²+18.2087P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         11117
_refine_ls_number_parameters     594
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0481
_refine_ls_wR_factor_ref         0.1017
_refine_ls_wR_factor_gt          0.0941
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1A Se 0.81619(5) 0.359055(15) 0.31123(2) 0.02722(10) Uani 1 1 d . . .
Se2A Se 0.85095(5) 0.396335(15) 0.21649(2) 0.02551(10) Uani 1 1 d . . .
Cl1A Cl 0.69574(15) 0.36936(4) 0.44494(5) 0.0340(3) Uani 1 1 d . . .
Cl2A Cl 0.82234(14) 0.49436(4) 0.13234(5) 0.0297(2) Uani 1 1 d . . .
O1A O 0.4640(4) 0.55035(11) 0.44631(14) 0.0338(7) Uani 1 1 d . . .
O2A O 0.5924(4) 0.62773(10) 0.27531(13) 0.0258(6) Uani 1 1 d . . .
N1A N 0.5373(4) 0.58937(11) 0.36282(14) 0.0182(7) Uani 1 1 d . . .
C1A C 0.7286(5) 0.41669(14) 0.33984(19) 0.0210(8) Uani 1 1 d . . .
C2A C 0.6773(5) 0.41971(14) 0.3969(2) 0.0256(9) Uani 1 1 d . . .
C3A C 0.6110(5) 0.46260(15) 0.4168(2) 0.0251(9) Uani 1 1 d . . .
H3AA H 0.5742 0.4638 0.4560 0.030 Uiso 1 1 calc R . .
C4A C 0.5995(5) 0.50316(14) 0.37893(19) 0.0211(8) Uani 1 1 d . . .
C5A C 0.6555(5) 0.50184(13) 0.32072(18) 0.0184(8) Uani 1 1 d . . .
C6A C 0.6497(5) 0.54349(14) 0.28232(18) 0.0204(8) Uani 1 1 d . . .
C7A C 0.6992(5) 0.54105(14) 0.22477(18) 0.0207(8) Uani 1 1 d . . .
H7AA H 0.6936 0.5689 0.1989 0.025 Uiso 1 1 calc R . .
C8A C 0.7580(5) 0.49695(15) 0.20464(18) 0.0226(8) Uani 1 1 d . . .
C9A C 0.7687(5) 0.45579(14) 0.24115(18) 0.0211(8) Uani 1 1 d . . .
C10A C 0.7183(5) 0.45784(14) 0.30033(18) 0.0199(8) Uani 1 1 d . . .
C11A C 0.5268(5) 0.54800(14) 0.39932(18) 0.0216(8) Uani 1 1 d . . .
C12A C 0.5929(5) 0.59018(14) 0.30458(18) 0.0206(8) Uani 1 1 d . . .
C13A C 0.4804(5) 0.63484(14) 0.38567(18) 0.0211(8) Uani 1 1 d . . .
C14A C 0.5824(5) 0.65937(14) 0.43352(18) 0.0240(9) Uani 1 1 d . . .
C15A C 0.5234(6) 0.70216(15) 0.45593(19) 0.0302(10) Uani 1 1 d . . .
H15A H 0.5892 0.7195 0.4882 0.036 Uiso 1 1 calc R . .
C16A C 0.3702(6) 0.71967(16) 0.4317(2) 0.0326(10) Uani 1 1 d . . .
H16A H 0.3319 0.7488 0.4477 0.039 Uiso 1 1 calc R . .
C17A C 0.2732(6) 0.69533(15) 0.3849(2) 0.0304(10) Uani 1 1 d . . .
H17A H 0.1683 0.7079 0.3690 0.036 Uiso 1 1 calc R . .
C18A C 0.3257(5) 0.65241(15) 0.3603(2) 0.0254(9) Uani 1 1 d . . .
C19A C 0.2170(5) 0.62689(16) 0.3081(2) 0.0313(10) Uani 1 1 d . . .
H19A H 0.2752 0.5970 0.2976 0.038 Uiso 1 1 calc R . .
C20A C 0.0563(7) 0.6112(2) 0.3279(3) 0.0575(16) Uani 1 1 d . . .
H20A H 0.0785 0.5887 0.3630 0.086 Uiso 1 1 calc R . .
H20B H -0.0119 0.5952 0.2930 0.086 Uiso 1 1 calc R . .
H20C H -0.0010 0.6398 0.3404 0.086 Uiso 1 1 calc R . .
C21A C 0.1883(7) 0.6588(2) 0.2498(2) 0.0459(13) Uani 1 1 d . . .
H21A H 0.2917 0.6634 0.2340 0.069 Uiso 1 1 calc R . .
H21B H 0.1457 0.6904 0.2602 0.069 Uiso 1 1 calc R . .
H21C H 0.1093 0.6431 0.2178 0.069 Uiso 1 1 calc R . .
C22A C 0.7513(5) 0.64108(16) 0.46042(19) 0.0279(9) Uani 1 1 d . . .
H22A H 0.7753 0.6121 0.4358 0.033 Uiso 1 1 calc R . .
C23A C 0.8830(6) 0.67908(18) 0.4554(3) 0.0409(12) Uani 1 1 d . . .
H23A H 0.8749 0.6898 0.4121 0.061 Uiso 1 1 calc R . .
H23B H 0.9910 0.6649 0.4690 0.061 Uiso 1 1 calc R . .
H23C H 0.8674 0.7068 0.4819 0.061 Uiso 1 1 calc R . .
C24A C 0.7601(7) 0.6254(2) 0.5285(2) 0.0523(15) Uani 1 1 d . . .
H24A H 0.8674 0.6111 0.5433 0.078 Uiso 1 1 calc R . .
H24B H 0.6750 0.6013 0.5317 0.078 Uiso 1 1 calc R . .
H24C H 0.7435 0.6536 0.5541 0.078 Uiso 1 1 calc R . .
Se1B Se 1.24982(6) 0.923765(16) 0.183718(19) 0.02743(10) Uani 1 1 d . . .
Se2B Se 1.28822(5) 0.998101(16) 0.23691(2) 0.02625(10) Uani 1 1 d . . .
Cl1B Cl 1.13224(15) 0.81276(4) 0.18490(5) 0.0339(3) Uani 1 1 d . . .
Cl2B Cl 1.22646(15) 1.06243(4) 0.35511(5) 0.0314(2) Uani 1 1 d . . .
O1B O 0.9368(4) 0.79029(10) 0.40678(13) 0.0302(7) Uani 1 1 d . . .
O2B O 0.9915(4) 0.93538(10) 0.50641(13) 0.0295(7) Uani 1 1 d . . .
N1B N 0.9637(4) 0.86321(11) 0.45607(14) 0.0176(6) Uani 1 1 d . . .
C1B C 1.1731(5) 0.89436(15) 0.25186(18) 0.0224(8) Uani 1 1 d . . .
C2B C 1.1251(5) 0.84634(15) 0.25153(18) 0.0232(9) Uani 1 1 d . . .
C3B C 1.0680(5) 0.82567(15) 0.30239(19) 0.0237(9) Uani 1 1 d . . .
H3BA H 1.0403 0.7923 0.3018 0.028 Uiso 1 1 calc R . .
C4B C 1.0514(5) 0.85362(14) 0.35394(18) 0.0199(8) Uani 1 1 d . . .
C5B C 1.0951(4) 0.90315(13) 0.35612(17) 0.0164(7) Uani 1 1 d . . .
C6B C 1.0764(5) 0.93268(13) 0.40723(17) 0.0174(7) Uani 1 1 d . . .
C7B C 1.1178(5) 0.98137(14) 0.40699(19) 0.0214(8) Uani 1 1 d . . .
H7BA H 1.1039 1.0013 0.4414 0.026 Uiso 1 1 calc R . .
C8B C 1.1799(5) 1.00121(14) 0.35647(19) 0.0216(8) Uani 1 1 d . . .
C9B C 1.2024(4) 0.97307(14) 0.30623(17) 0.0191(8) Uani 1 1 d . . .
C10B C 1.1583(4) 0.92363(14) 0.30467(17) 0.0173(7) Uani 1 1 d . . .
C11B C 0.9802(5) 0.83236(14) 0.40612(18) 0.0217(8) Uani 1 1 d . . .
C12B C 1.0093(5) 0.91240(13) 0.46066(17) 0.0192(8) Uani 1 1 d . . .
C13B C 0.8846(5) 0.84286(13) 0.50578(18) 0.0208(8) Uani 1 1 d . . .
C14B C 0.7165(5) 0.84918(14) 0.50225(19) 0.0232(8) Uani 1 1 d . . .
C15B C 0.6411(5) 0.82727(15) 0.5481(2) 0.0288(9) Uani 1 1 d . . .
H15B H 0.5265 0.8305 0.5466 0.035 Uiso 1 1 calc R . .
C16B C 0.7293(6) 0.80108(15) 0.5955(2) 0.0292(10) Uani 1 1 d . . .
H16B H 0.6750 0.7858 0.6257 0.035 Uiso 1 1 calc R . .
C17B C 0.8966(6) 0.79682(16) 0.5996(2) 0.0288(9) Uani 1 1 d . . .
H17B H 0.9568 0.7796 0.6334 0.035 Uiso 1 1 calc R . .
C18B C 0.9785(5) 0.81743(14) 0.55454(19) 0.0226(8) Uani 1 1 d . . .
C19B C 1.1637(5) 0.81488(15) 0.56165(19) 0.0249(9) Uani 1 1 d . . .
H19B H 1.1969 0.8243 0.5211 0.030 Uiso 1 1 calc R . .
C20B C 1.2367(6) 0.85204(17) 0.6110(2) 0.0333(10) Uani 1 1 d . . .
H20D H 1.2000 0.8846 0.5976 0.050 Uiso 1 1 calc R . .
H20E H 1.3562 0.8506 0.6161 0.050 Uiso 1 1 calc R . .
H20F H 1.2005 0.8446 0.6507 0.050 Uiso 1 1 calc R . .
C21B C 1.2277(6) 0.76366(16) 0.5779(2) 0.0321(10) Uani 1 1 d . . .
H21D H 1.1740 0.7407 0.5469 0.048 Uiso 1 1 calc R . .
H21E H 1.2042 0.7547 0.6192 0.048 Uiso 1 1 calc R . .
H21F H 1.3459 0.7628 0.5780 0.048 Uiso 1 1 calc R . .
C22B C 0.6135(5) 0.87902(15) 0.4523(2) 0.0259(9) Uani 1 1 d . . .
H22B H 0.6866 0.8911 0.4231 0.031 Uiso 1 1 calc R . .
C23B C 0.5382(6) 0.92331(17) 0.4801(2) 0.0377(11) Uani 1 1 d . . .
H23D H 0.6252 0.9430 0.5035 0.057 Uiso 1 1 calc R . .
H23E H 0.4634 0.9124 0.5079 0.057 Uiso 1 1 calc R . .
H23F H 0.4780 0.9428 0.4465 0.057 Uiso 1 1 calc R . .
C24B C 0.4805(6) 0.84799(18) 0.4148(2) 0.0378(11) Uani 1 1 d . . .
H24D H 0.5300 0.8192 0.3991 0.057 Uiso 1 1 calc R . .
H24E H 0.4245 0.8669 0.3797 0.057 Uiso 1 1 calc R . .
H24F H 0.4016 0.8380 0.4415 0.057 Uiso 1 1 calc R . .
Cl2C Cl 0.79172(16) 0.72757(4) 0.25850(6) 0.0393(3) Uani 1 1 d . . .
Cl1C Cl 0.48404(16) 0.77547(4) 0.26795(6) 0.0404(3) Uani 1 1 d . . .
C1CL C 0.6435(6) 0.73910(16) 0.3065(2) 0.0308(10) Uani 1 1 d . . .
H1CA H 0.6953 0.7557 0.3448 0.037 Uiso 1 1 calc R . .
H1CB H 0.5980 0.7080 0.3187 0.037 Uiso 1 1 calc R . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Se1A C1A 1.894(4) . ?
Se1A Se2A 2.3621(6) . ?
Se2A C9A 1.887(4) . ?
Cl1A C2A 1.732(4) . ?
Cl2A C8A 1.740(4) . ?
O1A C11A 1.219(5) . ?
O2A C12A 1.216(5) . ?
N1A C11A 1.402(5) . ?
N1A C12A 1.415(5) . ?
N1A C13A 1.455(5) . ?
C1A C2A 1.376(6) . ?
C1A C10A 1.419(5) . ?
C2A C3A 1.402(6) . ?
C3A C4A 1.385(5) . ?
C3A H3AA 0.9500 . ?
C4A C5A 1.416(6) . ?
C4A C11A 1.475(5) . ?
C5A C6A 1.418(5) . ?
C5A C10A 1.420(5) . ?
C6A C7A 1.379(5) . ?
C6A C12A 1.479(5) . ?
C7A C8A 1.406(5) . ?
C7A H7AA 0.9500 . ?
C8A C9A 1.381(6) . ?
C9A C10A 1.416(6) . ?
C13A C18A 1.402(6) . ?
C13A C14A 1.409(6) . ?
C14A C15A 1.395(6) . ?
C14A C22A 1.519(6) . ?
C15A C16A 1.385(7) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.372(7) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.398(6) . ?
C17A H17A 0.9500 . ?
C18A C19A 1.511(6) . ?
C19A C20A 1.526(7) . ?
C19A C21A 1.533(7) . ?
C19A H19A 1.0000 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A H21A 0.9800 . ?
C21A H21B 0.9800 . ?
C21A H21C 0.9800 . ?
C22A C23A 1.530(6) . ?
C22A C24A 1.536(6) . ?
C22A H22A 1.0000 . ?
C23A H23A 0.9800 . ?
C23A H23B 0.9800 . ?
C23A H23C 0.9800 . ?
C24A H24A 0.9800 . ?
C24A H24B 0.9800 . ?
C24A H24C 0.9800 . ?
Se1B C1B 1.886(4) . ?
Se1B Se2B 2.3532(6) . ?
Se2B C9B 1.896(4) . ?
Cl1B C2B 1.730(4) . ?
Cl2B C8B 1.735(4) . ?
O1B C11B 1.217(5) . ?
O2B C12B 1.209(5) . ?
N1B C11B 1.404(5) . ?
N1B C12B 1.409(5) . ?
N1B C13B 1.462(5) . ?
C1B C2B 1.384(6) . ?
C1B C10B 1.426(5) . ?
C2B C3B 1.392(6) . ?
C3B C4B 1.386(5) . ?
C3B H3BA 0.9500 . ?
C4B C5B 1.413(5) . ?
C4B C11B 1.481(5) . ?
C5B C6B 1.407(5) . ?
C5B C10B 1.425(5) . ?
C6B C7B 1.387(5) . ?
C6B C12B 1.475(5) . ?
C7B C8B 1.396(6) . ?
C7B H7BA 0.9500 . ?
C8B C9B 1.378(6) . ?
C9B C10B 1.412(5) . ?
C13B C14B 1.395(6) . ?
C13B C18B 1.403(6) . ?
C14B C15B 1.396(6) . ?
C14B C22B 1.518(6) . ?
C15B C16B 1.374(6) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.381(6) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.397(6) . ?
C17B H17B 0.9500 . ?
C18B C19B 1.521(6) . ?
C19B C21B 1.532(6) . ?
C19B C20B 1.540(6) . ?
C19B H19B 1.0000 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B C24B 1.529(6) . ?
C22B C23B 1.539(6) . ?
C22B H22B 1.0000 . ?
C23B H23D 0.9800 . ?
C23B H23E 0.9800 . ?
C23B H23F 0.9800 . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
Cl2C C1CL 1.761(5) . ?
Cl1C C1CL 1.765(5) . ?
C1CL H1CA 0.9900 . ?
C1CL H1CB 0.9900 . ?

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
C1A Se1A Se2A 91.49(13) . . ?
C9A Se2A Se1A 91.84(12) . . ?
C11A N1A C12A 125.3(3) . . ?
C11A N1A C13A 117.2(3) . . ?
C12A N1A C13A 117.4(3) . . ?
C2A C1A C10A 120.0(4) . . ?
C2A C1A Se1A 122.4(3) . . ?
C10A C1A Se1A 117.6(3) . . ?
C1A C2A C3A 121.4(4) . . ?
C1A C2A Cl1A 119.1(3) . . ?
C3A C2A Cl1A 119.5(3) . . ?
C4A C3A C2A 119.5(4) . . ?
C4A C3A H3AA 120.3 . . ?
C2A C3A H3AA 120.3 . . ?
C3A C4A C5A 120.7(4) . . ?
C3A C4A C11A 119.5(4) . . ?
C5A C4A C11A 119.8(3) . . ?
C4A C5A C6A 121.4(3) . . ?
C4A C5A C10A 119.3(3) . . ?
C6A C5A C10A 119.3(4) . . ?
C7A C6A C5A 120.6(4) . . ?
C7A C6A C12A 119.7(4) . . ?
C5A C6A C12A 119.8(4) . . ?
C6A C7A C8A 119.5(4) . . ?
C6A C7A H7AA 120.3 . . ?
C8A C7A H7AA 120.3 . . ?
C9A C8A C7A 121.8(4) . . ?
C9A C8A Cl2A 119.0(3) . . ?
C7A C8A Cl2A 119.2(3) . . ?
C8A C9A C10A 119.3(4) . . ?
C8A C9A Se2A 123.1(3) . . ?
C10A C9A Se2A 117.7(3) . . ?
C9A C10A C1A 121.4(4) . . ?
C9A C10A C5A 119.5(4) . . ?
C1A C10A C5A 119.1(4) . . ?
O1A C11A N1A 120.3(4) . . ?
O1A C11A C4A 123.0(4) . . ?
N1A C11A C4A 116.7(3) . . ?
O2A C12A N1A 120.5(4) . . ?
O2A C12A C6A 123.1(4) . . ?
N1A C12A C6A 116.4(3) . . ?
C18A C13A C14A 122.2(4) . . ?
C18A C13A N1A 119.3(4) . . ?
C14A C13A N1A 118.6(4) . . ?
C15A C14A C13A 117.6(4) . . ?
C15A C14A C22A 119.9(4) . . ?
C13A C14A C22A 122.5(4) . . ?
C16A C15A C14A 120.9(4) . . ?
C16A C15A H15A 119.6 . . ?
C14A C15A H15A 119.6 . . ?
C17A C16A C15A 120.6(4) . . ?
C17A C16A H16A 119.7 . . ?
C15A C16A H16A 119.7 . . ?
C16A C17A C18A 121.2(4) . . ?
C16A C17A H17A 119.4 . . ?
C18A C17A H17A 119.4 . . ?
C17A C18A C13A 117.6(4) . . ?
C17A C18A C19A 119.9(4) . . ?
C13A C18A C19A 122.5(4) . . ?
C18A C19A C20A 111.4(4) . . ?
C18A C19A C21A 110.7(4) . . ?
C20A C19A C21A 111.5(4) . . ?
C18A C19A H19A 107.7 . . ?
C20A C19A H19A 107.7 . . ?
C21A C19A H19A 107.7 . . ?
C19A C20A H20A 109.5 . . ?
C19A C20A H20B 109.5 . . ?
H20A C20A H20B 109.5 . . ?
C19A C20A H20C 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C19A C21A H21A 109.5 . . ?
C19A C21A H21B 109.5 . . ?
H21A C21A H21B 109.5 . . ?
C19A C21A H21C 109.5 . . ?
H21A C21A H21C 109.5 . . ?
H21B C21A H21C 109.5 . . ?
C14A C22A C23A 111.7(4) . . ?
C14A C22A C24A 111.6(4) . . ?
C23A C22A C24A 109.6(4) . . ?
C14A C22A H22A 107.9 . . ?
C23A C22A H22A 107.9 . . ?
C24A C22A H22A 107.9 . . ?
C22A C23A H23A 109.5 . . ?
C22A C23A H23B 109.5 . . ?
H23A C23A H23B 109.5 . . ?
C22A C23A H23C 109.5 . . ?
H23A C23A H23C 109.5 . . ?
H23B C23A H23C 109.5 . . ?
C22A C24A H24A 109.5 . . ?
C22A C24A H24B 109.5 . . ?
H24A C24A H24B 109.5 . . ?
C22A C24A H24C 109.5 . . ?
H24A C24A H24C 109.5 . . ?
H24B C24A H24C 109.5 . . ?
C1B Se1B Se2B 91.41(13) . . ?
C9B Se2B Se1B 92.00(12) . . ?
C11B N1B C12B 125.6(3) . . ?
C11B N1B C13B 116.7(3) . . ?
C12B N1B C13B 117.7(3) . . ?
C2B C1B C10B 119.1(4) . . ?
C2B C1B Se1B 122.7(3) . . ?
C10B C1B Se1B 118.2(3) . . ?
C1B C2B C3B 121.4(4) . . ?
C1B C2B Cl1B 118.1(3) . . ?
C3B C2B Cl1B 120.5(3) . . ?
C4B C3B C2B 120.3(4) . . ?
C4B C3B H3BA 119.8 . . ?
C2B C3B H3BA 119.8 . . ?
C3B C4B C5B 120.6(4) . . ?
C3B C4B C11B 120.1(4) . . ?
C5B C4B C11B 119.2(3) . . ?
C6B C5B C4B 121.9(3) . . ?
C6B C5B C10B 119.4(3) . . ?
C4B C5B C10B 118.8(3) . . ?
C7B C6B C5B 120.1(3) . . ?
C7B C6B C12B 119.6(3) . . ?
C5B C6B C12B 120.3(3) . . ?
C6B C7B C8B 120.3(4) . . ?
C6B C7B H7BA 119.9 . . ?
C8B C7B H7BA 119.9 . . ?
C9B C8B C7B 121.1(4) . . ?
C9B C8B Cl2B 118.5(3) . . ?
C7B C8B Cl2B 120.4(3) . . ?
C8B C9B C10B 119.8(3) . . ?
C8B C9B Se2B 122.7(3) . . ?
C10B C9B Se2B 117.5(3) . . ?
C9B C10B C5B 119.4(3) . . ?
C9B C10B C1B 120.8(3) . . ?
C5B C10B C1B 119.8(4) . . ?
O1B C11B N1B 120.3(4) . . ?
O1B C11B C4B 122.8(4) . . ?
N1B C11B C4B 116.9(3) . . ?
O2B C12B N1B 119.9(3) . . ?
O2B C12B C6B 124.0(3) . . ?
N1B C12B C6B 116.1(3) . . ?
C14B C13B C18B 122.5(4) . . ?
C14B C13B N1B 118.1(3) . . ?
C18B C13B N1B 119.5(4) . . ?
C13B C14B C15B 117.5(4) . . ?
C13B C14B C22B 123.6(4) . . ?
C15B C14B C22B 118.9(4) . . ?
C16B C15B C14B 121.3(4) . . ?
C16B C15B H15B 119.3 . . ?
C14B C15B H15B 119.3 . . ?
C15B C16B C17B 120.3(4) . . ?
C15B C16B H16B 119.8 . . ?
C17B C16B H16B 119.8 . . ?
C16B C17B C18B 120.9(4) . . ?
C16B C17B H17B 119.5 . . ?
C18B C17B H17B 119.5 . . ?
C17B C18B C13B 117.5(4) . . ?
C17B C18B C19B 120.2(4) . . ?
C13B C18B C19B 122.2(4) . . ?
C18B C19B C21B 112.0(4) . . ?
C18B C19B C20B 108.8(4) . . ?
C21B C19B C20B 111.7(4) . . ?
C18B C19B H19B 108.1 . . ?
C21B C19B H19B 108.1 . . ?
C20B C19B H19B 108.1 . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C14B C22B C24B 111.0(4) . . ?
C14B C22B C23B 111.5(4) . . ?
C24B C22B C23B 110.6(4) . . ?
C14B C22B H22B 107.9 . . ?
C24B C22B H22B 107.9 . . ?
C23B C22B H22B 107.9 . . ?
C22B C23B H23D 109.5 . . ?
C22B C23B H23E 109.5 . . ?
H23D C23B H23E 109.5 . . ?
C22B C23B H23F 109.5 . . ?
H23D C23B H23F 109.5 . . ?
H23E C23B H23F 109.5 . . ?
C22B C24B H24D 109.5 . . ?
C22B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C22B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
Cl2C C1CL Cl1C 111.2(2) . . ?
Cl2C C1CL H1CA 109.4 . . ?
Cl1C C1CL H1CA 109.4 . . ?
Cl2C C1CL H1CB 109.4 . . ?
Cl1C C1CL H1CB 109.4 . . ?
H1CA C1CL H1CB 108.0 . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        27.42
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.129
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.109
# SQUEEZE RESULTS (Version = 110516)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.500 106 42 ' '
2 0.500 1.000 0.000 106 42 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_FO6138
_database_code_depnum_ccdc_archive 'CCDC 1530274'
_audit_update_record             
;
2017-01-30 deposited with the CCDC.
2017-06-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H19 Br2 Fe2 N O8 S2, 2(C H2 Cl2)'
_chemical_formula_sum            'C32 H23 Br2 Cl4 Fe2 N O8 S2'
_chemical_formula_weight         1026.95

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'
O O 0.0106 0.0060 '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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'

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

_cell_length_a                   13.9262(3)
_cell_length_b                   14.1295(3)
_cell_length_c                   19.6116(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3858.98(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    133(2)
_cell_measurement_reflns_used    23620
_cell_measurement_theta_min      1.78
_cell_measurement_theta_max      27.48

_exptl_crystal_description       prism
_exptl_crystal_colour            red-brown
_exptl_crystal_size_max          0.132
_exptl_crystal_size_mid          0.122
_exptl_crystal_size_min          0.088
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2032
_exptl_absorpt_coefficient_mu    3.257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5025
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   'SADABS, Bruker-AXS, 2002'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      133(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi- + omega-scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            23620
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0558
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         27.48
_reflns_number_total             8839
_reflns_number_gt                7849
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       COLLECT
_computing_cell_refinement       DENZO
_computing_data_reduction        DENZO
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXL-97

_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)+(0.0279P)²+17.2269P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.473(10)
_chemical_absolute_configuration unk
_refine_ls_number_reflns         8839
_refine_ls_number_parameters     456
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0633
_refine_ls_R_factor_gt           0.0523
_refine_ls_wR_factor_ref         0.1156
_refine_ls_wR_factor_gt          0.1092
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_restrained_S_all      1.092
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.65757(5) 0.60087(4) 0.41831(3) 0.02577(14) Uani 1 1 d . . .
Br2 Br 0.63833(5) 0.63630(5) 0.84041(3) 0.02671(14) Uani 1 1 d . . .
Fe1 Fe 0.44724(6) 0.70826(6) 0.61926(4) 0.02174(18) Uani 1 1 d . . .
Fe2 Fe 0.58135(6) 0.82734(6) 0.62027(5) 0.02230(19) Uani 1 1 d . . .
S1 S 0.57123(10) 0.70625(10) 0.54662(7) 0.0196(3) Uani 1 1 d . . .
S2 S 0.56116(11) 0.71565(11) 0.70008(7) 0.0212(3) Uani 1 1 d . . .
O1 O 0.8756(4) 0.3362(3) 0.5315(2) 0.0332(11) Uani 1 1 d . . .
O2 O 0.8800(3) 0.3683(3) 0.76084(19) 0.0241(9) Uani 1 1 d . . .
O3 O 0.3738(4) 0.5146(4) 0.6380(3) 0.0528(15) Uani 1 1 d . . .
O4 O 0.3230(4) 0.8082(4) 0.7154(3) 0.0425(13) Uani 1 1 d . . .
O5 O 0.3253(4) 0.7565(5) 0.5027(3) 0.0531(15) Uani 1 1 d . . .
O6 O 0.7884(4) 0.8676(4) 0.6189(3) 0.0491(14) Uani 1 1 d . . .
O7 O 0.5178(4) 0.9632(3) 0.7252(3) 0.0388(12) Uani 1 1 d . . .
O8 O 0.5152(5) 0.9620(4) 0.5165(3) 0.0611(18) Uani 1 1 d . . .
N1 N 0.8702(3) 0.3457(3) 0.6466(2) 0.0175(10) Uani 1 1 d . . .
C1 C 0.6527(4) 0.6134(4) 0.5650(3) 0.0183(11) Uani 1 1 d . . .
C2 C 0.6892(4) 0.5662(4) 0.5093(3) 0.0190(12) Uani 1 1 d . . .
C3 C 0.7524(4) 0.4905(4) 0.5143(3) 0.0214(12) Uani 1 1 d . . .
H3A H 0.7754 0.4601 0.4743 0.026 Uiso 1 1 calc R . .
C4 C 0.7814(4) 0.4600(4) 0.5774(3) 0.0160(11) Uani 1 1 d . . .
C5 C 0.7449(4) 0.5052(4) 0.6359(3) 0.0179(11) Uani 1 1 d . . .
C6 C 0.7789(4) 0.4733(4) 0.7002(3) 0.0171(11) Uani 1 1 d . . .
C7 C 0.7451(4) 0.5151(4) 0.7591(3) 0.0170(11) Uani 1 1 d . . .
H7A H 0.7662 0.4935 0.8024 0.020 Uiso 1 1 calc R . .
C8 C 0.6802(4) 0.5887(4) 0.7542(3) 0.0186(11) Uani 1 1 d . . .
C9 C 0.6468(4) 0.6227(4) 0.6938(3) 0.0167(10) Uani 1 1 d . . .
C10 C 0.6804(4) 0.5824(4) 0.6312(3) 0.0162(11) Uani 1 1 d . . .
C11 C 0.8461(4) 0.3765(4) 0.5812(3) 0.0225(11) Uani 1 1 d . . .
C12 C 0.8475(4) 0.3934(4) 0.7062(3) 0.0182(11) Uani 1 1 d . . .
C13 C 0.9232(4) 0.2574(4) 0.6539(3) 0.0198(12) Uani 1 1 d . . .
C14 C 1.0240(5) 0.2606(4) 0.6598(3) 0.0256(13) Uani 1 1 d . . .
C15 C 1.0700(5) 0.1741(5) 0.6711(3) 0.0282(14) Uani 1 1 d . . .
H15A H 1.1379 0.1733 0.6758 0.034 Uiso 1 1 calc R . .
C16 C 1.0199(5) 0.0891(5) 0.6756(3) 0.0307(15) Uani 1 1 d . . .
H16A H 1.0531 0.0312 0.6830 0.037 Uiso 1 1 calc R . .
C17 C 0.9215(5) 0.0904(5) 0.6691(3) 0.0277(14) Uani 1 1 d . . .
H17A H 0.8870 0.0326 0.6726 0.033 Uiso 1 1 calc R . .
C18 C 0.8707(4) 0.1738(4) 0.6574(3) 0.0240(12) Uani 1 1 d . . .
C19 C 0.7618(5) 0.1711(5) 0.6488(4) 0.0308(15) Uani 1 1 d . . .
H19A H 0.7370 0.2370 0.6551 0.037 Uiso 1 1 calc R . .
C20 C 0.7137(5) 0.1085(5) 0.7015(4) 0.0373(16) Uani 1 1 d . . .
H20A H 0.7317 0.1298 0.7474 0.056 Uiso 1 1 calc R . .
H20B H 0.7345 0.0429 0.6951 0.056 Uiso 1 1 calc R . .
H20C H 0.6438 0.1124 0.6962 0.056 Uiso 1 1 calc R . .
C21 C 0.7346(6) 0.1390(7) 0.5773(4) 0.053(2) Uani 1 1 d . . .
H21A H 0.7660 0.1798 0.5437 0.080 Uiso 1 1 calc R . .
H21B H 0.6647 0.1429 0.5717 0.080 Uiso 1 1 calc R . .
H21C H 0.7554 0.0734 0.5706 0.080 Uiso 1 1 calc R . .
C22 C 1.0806(4) 0.3510(5) 0.6539(3) 0.0286(14) Uani 1 1 d . . .
H22A H 1.0341 0.4048 0.6506 0.034 Uiso 1 1 calc R . .
C23 C 1.1411(6) 0.3502(6) 0.5893(4) 0.048(2) Uani 1 1 d . . .
H23A H 1.1775 0.4094 0.5861 0.072 Uiso 1 1 calc R . .
H23B H 1.0990 0.3441 0.5495 0.072 Uiso 1 1 calc R . .
H23C H 1.1857 0.2966 0.5907 0.072 Uiso 1 1 calc R . .
C24 C 1.1432(7) 0.3669(7) 0.7165(4) 0.057(2) Uani 1 1 d . . .
H24A H 1.1791 0.4261 0.7112 0.086 Uiso 1 1 calc R . .
H24B H 1.1883 0.3141 0.7213 0.086 Uiso 1 1 calc R . .
H24C H 1.1025 0.3707 0.7571 0.086 Uiso 1 1 calc R . .
C25 C 0.4042(5) 0.5883(5) 0.6287(4) 0.0307(14) Uani 1 1 d . . .
C26 C 0.3703(5) 0.7678(4) 0.6784(3) 0.0273(14) Uani 1 1 d . . .
C27 C 0.3721(5) 0.7390(5) 0.5481(3) 0.0309(15) Uani 1 1 d . . .
C28 C 0.7084(5) 0.8524(5) 0.6195(4) 0.0294(14) Uani 1 1 d . . .
C29 C 0.5440(5) 0.9119(4) 0.6844(3) 0.0261(13) Uani 1 1 d . . .
C30 C 0.5417(5) 0.9078(5) 0.5541(4) 0.0341(16) Uani 1 1 d . . .
Cl1A Cl 0.85415(16) 0.13102(17) 0.87740(13) 0.0595(5) Uani 1 1 d . . .
Cl2A Cl 1.06187(17) 0.1326(2) 0.86310(13) 0.0710(7) Uani 1 1 d . . .
C1CA C 0.9545(6) 0.1894(6) 0.8448(5) 0.053(2) Uani 1 1 d . . .
H1CA H 0.9477 0.1949 0.7947 0.063 Uiso 1 1 calc R . .
H1CB H 0.9567 0.2542 0.8639 0.063 Uiso 1 1 calc R . .
C1CB C 0.9739(8) 0.1712(8) 0.4357(5) 0.071(3) Uiso 1 1 d . . .
H1CC H 0.9085 0.1809 0.4171 0.085 Uiso 0.418(13) 1 calc PR A 1
H1CD H 0.9899 0.2273 0.4637 0.085 Uiso 0.418(13) 1 calc PR A 1
H1CX H 0.9720 0.2369 0.4533 0.085 Uiso 0.582(13) 1 calc PR A 2
H1CY H 0.9088 0.1549 0.4192 0.085 Uiso 0.582(13) 1 calc PR A 2
Cl1B Cl 1.05233(17) 0.1653(2) 0.36967(16) 0.0725(7) Uani 1 1 d . A .
Cl2B Cl 0.9717(6) 0.0563(7) 0.4972(3) 0.067(3) Uiso 0.418(13) 1 d P A 1
Cl2C Cl 1.0037(4) 0.0979(4) 0.4994(2) 0.0553(16) Uiso 0.582(13) 1 d P A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C2 1.902(5) . ?
Br2 C8 1.912(5) . ?
Fe1 C26 1.789(7) . ?
Fe1 C27 1.797(7) . ?
Fe1 C25 1.808(7) . ?
Fe1 S1 2.2387(17) . ?
Fe1 S2 2.2451(17) . ?
Fe1 Fe2 2.5139(12) . ?
Fe2 C28 1.805(7) . ?
Fe2 C29 1.811(6) . ?
Fe2 C30 1.813(7) . ?
Fe2 S2 2.2404(17) . ?
Fe2 S1 2.2436(17) . ?
S1 C1 1.771(6) . ?
S2 C9 1.778(5) . ?
O1 C11 1.201(7) . ?
O2 C12 1.217(7) . ?
O3 C25 1.138(8) . ?
O4 C26 1.135(8) . ?
O5 C27 1.132(8) . ?
O6 C28 1.135(8) . ?
O7 C29 1.139(8) . ?
O8 C30 1.124(9) . ?
N1 C12 1.386(7) . ?
N1 C11 1.395(7) . ?
N1 C13 1.456(7) . ?
C1 C2 1.378(8) . ?
C1 C10 1.424(8) . ?
C2 C3 1.387(8) . ?
C3 C4 1.372(8) . ?
C3 H3A 0.9500 . ?
C4 C5 1.407(8) . ?
C4 C11 1.487(8) . ?
C5 C10 1.417(8) . ?
C5 C6 1.420(8) . ?
C6 C7 1.379(8) . ?
C6 C12 1.484(8) . ?
C7 C8 1.381(8) . ?
C7 H7A 0.9500 . ?
C8 C9 1.361(8) . ?
C9 C10 1.432(7) . ?
C13 C18 1.391(8) . ?
C13 C14 1.408(8) . ?
C14 C15 1.398(9) . ?
C14 C22 1.506(9) . ?
C15 C16 1.391(10) . ?
C15 H15A 0.9500 . ?
C16 C17 1.378(10) . ?
C16 H16A 0.9500 . ?
C17 C18 1.393(9) . ?
C17 H17A 0.9500 . ?
C18 C19 1.527(9) . ?
C19 C20 1.517(10) . ?
C19 C21 1.522(10) . ?
C19 H19A 1.0000 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.521(10) . ?
C22 C24 1.522(10) . ?
C22 H22A 1.0000 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
Cl1A C1CA 1.744(9) . ?
Cl2A C1CA 1.734(8) . ?
C1CA H1CA 0.9900 . ?
C1CA H1CB 0.9900 . ?
C1CB Cl2C 1.674(11) . ?
C1CB Cl1B 1.697(11) . ?
C1CB Cl2B 2.021(14) . ?
C1CB H1CC 0.9900 . ?
C1CB H1CD 0.9900 . ?
C1CB H1CX 0.9900 . ?
C1CB H1CY 0.9900 . ?

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
C26 Fe1 C27 92.3(3) . . ?
C26 Fe1 C25 100.1(3) . . ?
C27 Fe1 C25 96.5(3) . . ?
C26 Fe1 S1 151.7(2) . . ?
C27 Fe1 S1 87.6(2) . . ?
C25 Fe1 S1 108.0(2) . . ?
C26 Fe1 S2 86.8(2) . . ?
C27 Fe1 S2 161.5(2) . . ?
C25 Fe1 S2 101.9(2) . . ?
S1 Fe1 S2 84.54(6) . . ?
C26 Fe1 Fe2 97.2(2) . . ?
C27 Fe1 Fe2 106.1(2) . . ?
C25 Fe1 Fe2 150.8(2) . . ?
S1 Fe1 Fe2 55.98(5) . . ?
S2 Fe1 Fe2 55.83(5) . . ?
C28 Fe2 C29 99.1(3) . . ?
C28 Fe2 C30 99.8(3) . . ?
C29 Fe2 C30 89.8(3) . . ?
C28 Fe2 S2 105.5(2) . . ?
C29 Fe2 S2 86.8(2) . . ?
C30 Fe2 S2 154.7(3) . . ?
C28 Fe2 S1 101.9(2) . . ?
C29 Fe2 S1 158.8(2) . . ?
C30 Fe2 S1 89.9(2) . . ?
S2 Fe2 S1 84.53(6) . . ?
C28 Fe2 Fe1 149.3(2) . . ?
C29 Fe2 Fe1 103.5(2) . . ?
C30 Fe2 Fe1 100.8(2) . . ?
S2 Fe2 Fe1 56.00(5) . . ?
S1 Fe2 Fe1 55.79(5) . . ?
C1 S1 Fe1 111.95(19) . . ?
C1 S1 Fe2 113.16(19) . . ?
Fe1 S1 Fe2 68.23(5) . . ?
C9 S2 Fe2 112.79(18) . . ?
C9 S2 Fe1 112.97(19) . . ?
Fe2 S2 Fe1 68.17(5) . . ?
C12 N1 C11 124.6(5) . . ?
C12 N1 C13 116.7(4) . . ?
C11 N1 C13 118.7(5) . . ?
C2 C1 C10 118.3(5) . . ?
C2 C1 S1 115.7(4) . . ?
C10 C1 S1 126.0(4) . . ?
C1 C2 C3 123.4(5) . . ?
C1 C2 Br1 122.2(4) . . ?
C3 C2 Br1 114.3(4) . . ?
C4 C3 C2 119.5(5) . . ?
C4 C3 H3A 120.2 . . ?
C2 C3 H3A 120.2 . . ?
C3 C4 C5 119.2(5) . . ?
C3 C4 C11 118.2(5) . . ?
C5 C4 C11 122.6(5) . . ?
C4 C5 C10 121.6(5) . . ?
C4 C5 C6 117.4(5) . . ?
C10 C5 C6 120.9(5) . . ?
C7 C6 C5 119.6(5) . . ?
C7 C6 C12 118.6(5) . . ?
C5 C6 C12 121.7(5) . . ?
C6 C7 C8 119.1(5) . . ?
C6 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 . . ?
C9 C8 C7 123.4(5) . . ?
C9 C8 Br2 122.8(4) . . ?
C7 C8 Br2 113.8(4) . . ?
C8 C9 C10 119.6(5) . . ?
C8 C9 S2 115.5(4) . . ?
C10 C9 S2 125.0(4) . . ?
C5 C10 C1 118.0(5) . . ?
C5 C10 C9 117.3(5) . . ?
C1 C10 C9 124.8(5) . . ?
O1 C11 N1 121.1(5) . . ?
O1 C11 C4 122.9(5) . . ?
N1 C11 C4 116.0(5) . . ?
O2 C12 N1 121.1(5) . . ?
O2 C12 C6 122.0(5) . . ?
N1 C12 C6 116.8(5) . . ?
C18 C13 C14 123.1(5) . . ?
C18 C13 N1 117.8(5) . . ?
C14 C13 N1 119.1(5) . . ?
C15 C14 C13 116.2(6) . . ?
C15 C14 C22 120.9(6) . . ?
C13 C14 C22 122.8(5) . . ?
C16 C15 C14 122.3(6) . . ?
C16 C15 H15A 118.8 . . ?
C14 C15 H15A 118.8 . . ?
C17 C16 C15 118.8(6) . . ?
C17 C16 H16A 120.6 . . ?
C15 C16 H16A 120.6 . . ?
C16 C17 C18 122.1(6) . . ?
C16 C17 H17A 118.9 . . ?
C18 C17 H17A 118.9 . . ?
C13 C18 C17 117.4(6) . . ?
C13 C18 C19 122.5(5) . . ?
C17 C18 C19 120.1(6) . . ?
C20 C19 C21 110.1(6) . . ?
C20 C19 C18 112.2(6) . . ?
C21 C19 C18 110.9(6) . . ?
C20 C19 H19A 107.8 . . ?
C21 C19 H19A 107.8 . . ?
C18 C19 H19A 107.8 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C14 C22 C23 110.3(6) . . ?
C14 C22 C24 111.3(6) . . ?
C23 C22 C24 110.8(6) . . ?
C14 C22 H22A 108.1 . . ?
C23 C22 H22A 108.1 . . ?
C24 C22 H22A 108.1 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O3 C25 Fe1 175.8(6) . . ?
O4 C26 Fe1 177.8(6) . . ?
O5 C27 Fe1 178.5(6) . . ?
O6 C28 Fe2 179.6(7) . . ?
O7 C29 Fe2 177.6(6) . . ?
O8 C30 Fe2 175.1(6) . . ?
Cl2A C1CA Cl1A 113.4(5) . . ?
Cl2A C1CA H1CA 108.9 . . ?
Cl1A C1CA H1CA 108.9 . . ?
Cl2A C1CA H1CB 108.9 . . ?
Cl1A C1CA H1CB 108.9 . . ?
H1CA C1CA H1CB 107.7 . . ?
Cl2C C1CB Cl1B 112.3(6) . . ?
Cl2C C1CB Cl2B 20.4(3) . . ?
Cl1B C1CB Cl2B 115.2(6) . . ?
Cl2C C1CB H1CC 126.1 . . ?
Cl1B C1CB H1CC 108.5 . . ?
Cl2B C1CB H1CC 108.5 . . ?
Cl2C C1CB H1CD 91.5 . . ?
Cl1B C1CB H1CD 108.5 . . ?
Cl2B C1CB H1CD 108.5 . . ?
H1CC C1CB H1CD 107.5 . . ?
Cl2C C1CB H1CX 109.1 . . ?
Cl1B C1CB H1CX 109.1 . . ?
Cl2B C1CB H1CX 123.0 . . ?
H1CC C1CB H1CX 88.5 . . ?
H1CD C1CB H1CX 20.4 . . ?
Cl2C C1CB H1CY 109.1 . . ?
Cl1B C1CB H1CY 109.1 . . ?
Cl2B C1CB H1CY 89.7 . . ?
H1CC C1CB H1CY 21.5 . . ?
H1CD C1CB H1CY 125.0 . . ?
H1CX C1CB H1CY 107.9 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         1.422
_refine_diff_density_min         -0.943
_refine_diff_density_rms         0.122
