# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global

_journal_name_full               'Dalton Trans.'
_journal_coden_cambridge         0222
#TrackingRef '10_jmk291_2.cif'

_publ_contact_author             'Julia Klingele'

_publ_contact_author_email       julia.klingele@ac.uni-freiburg.de
_publ_contact_author_name        'Julia Klingele'
loop_
_publ_author_name
'Julia Klingele'
'Dominic Kaase'
'Marco H. Klingele'
'Jochen Lach'

data_jmk291_2
_database_code_depnum_ccdc_archive 'CCDC 833735'

_audit_creation_method           SHELXL-97

_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
(C24 H20 N8 O2 S2 Co), (C12 H8 N4 S), 2(O4 Cl), 0.5(H2 O)
;
_chemical_formula_sum            'C36 H29 Cl2 Co N12 O10.50 S3'
_chemical_formula_weight         1023.72

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'
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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   9.8710(2)
_cell_length_b                   10.6978(2)
_cell_length_c                   10.8596(2)
_cell_angle_alpha                72.5700(10)
_cell_angle_beta                 80.8430(10)
_cell_angle_gamma                69.0500(10)
_cell_volume                     1020.03(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4664
_cell_measurement_theta_min      1.97
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             522
_exptl_absorpt_coefficient_mu    0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8594
_exptl_absorpt_correction_T_max  0.8786
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
__diffrn_radiation_source        'microfused sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'f\ and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            19417
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0203
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         27.48
_reflns_number_total             4664
_reflns_number_gt                4181
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0673P)^2^+2.9393P] where P=(Fo^2^+2Fc^2^)/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         4664
_refine_ls_number_parameters     434
_refine_ls_number_restraints     71
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1470
_refine_ls_wR_factor_gt          0.1425
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.269
_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
Co1 Co 0.0000 0.0000 0.0000 0.01645(18) Uani 1 2 d SD . .
N1 N -0.1407(3) 0.0114(3) 0.1709(3) 0.0221(6) Uani 1 1 d . . .
N2 N 0.0892(4) 0.0922(3) 0.0983(3) 0.0243(6) Uani 1 1 d . . .
N3 N 0.2046(3) 0.1383(3) 0.0695(3) 0.0192(6) Uani 1 1 d . . .
N4 N 0.3454(4) 0.2753(4) 0.2638(3) 0.0310(7) Uani 1 1 d . . .
S1 S 0.10473(10) 0.17037(10) 0.29304(9) 0.0245(2) Uani 1 1 d . . .
C1 C -0.2563(4) -0.0305(4) 0.2014(4) 0.0251(8) Uani 1 1 d . . .
H1 H -0.2847 -0.0636 0.1410 0.030 Uiso 1 1 calc R . .
C2 C -0.3371(4) -0.0278(4) 0.3181(4) 0.0292(8) Uani 1 1 d . . .
H2 H -0.4184 -0.0597 0.3375 0.035 Uiso 1 1 calc R . .
C3 C -0.2975(5) 0.0219(5) 0.4056(4) 0.0302(8) Uani 1 1 d . . .
H3 H -0.3516 0.0249 0.4859 0.036 Uiso 1 1 calc R . .
C4 C -0.1785(4) 0.0675(4) 0.3753(4) 0.0258(8) Uani 1 1 d . . .
H4 H -0.1498 0.1029 0.4336 0.031 Uiso 1 1 calc R . .
C5 C -0.1023(4) 0.0598(4) 0.2576(3) 0.0210(7) Uani 1 1 d . . .
C6 C 0.0244(4) 0.1027(4) 0.2121(4) 0.0238(7) Uani 1 1 d . . .
C7 C 0.2274(4) 0.1825(4) 0.1598(4) 0.0235(7) Uani 1 1 d . . .
C8 C 0.3439(4) 0.2397(4) 0.1549(4) 0.0243(8) Uani 1 1 d . . .
C9 C 0.4364(5) 0.2589(4) 0.0478(4) 0.0302(8) Uani 1 1 d . . .
H9 H 0.4299 0.2323 -0.0265 0.036 Uiso 1 1 calc R . .
C10 C 0.5378(5) 0.3169(5) 0.0506(4) 0.0350(9) Uani 1 1 d . . .
H10 H 0.6027 0.3327 -0.0224 0.042 Uiso 1 1 calc R . .
C11 C 0.5450(5) 0.3518(5) 0.1591(5) 0.0382(10) Uani 1 1 d . . .
H11 H 0.6160 0.3914 0.1629 0.046 Uiso 1 1 calc R . .
C12 C 0.4496(5) 0.3300(5) 0.2634(4) 0.0378(10) Uani 1 1 d . . .
H12 H 0.4571 0.3544 0.3386 0.045 Uiso 1 1 calc R . .
O51 O 0.1290(3) -0.1970(3) 0.0969(3) 0.0242(6) Uani 1 1 d D . .
H51A H 0.099(4) -0.267(3) 0.112(4) 0.029 Uiso 1 1 d D . .
H51B H 0.171(4) -0.206(3) 0.166(3) 0.029 Uiso 1 1 d D . .
Cl1 Cl 0.3889(6) -0.2325(7) 0.3109(5) 0.0185(11) Uani 0.369(14) 1 d PD A 1
O1 O 0.2161(14) -0.188(2) 0.3180(12) 0.036(4) Uani 0.369(14) 1 d PD A 1
O2 O 0.4392(10) -0.3694(10) 0.2751(10) 0.018(2) Uani 0.369(14) 1 d PDU A 1
O3 O 0.3930(10) -0.3113(11) 0.4734(8) 0.031(2) Uani 0.369(14) 1 d PD A 1
O4 O 0.4469(13) -0.1357(14) 0.2166(11) 0.039(3) Uani 0.369(14) 1 d PD A 1
Cl2 Cl 0.3507(8) -0.2413(4) 0.3436(7) 0.0441(12) Uani 0.631(14) 1 d PD A 2
O5 O 0.2068(13) -0.1920(14) 0.3520(15) 0.088(5) Uani 0.631(14) 1 d PD A 2
O6 O 0.4019(16) -0.3411(13) 0.2794(10) 0.095(4) Uani 0.631(14) 1 d PD A 2
O7 O 0.4321(8) -0.2548(9) 0.4393(7) 0.050(2) Uani 0.631(14) 1 d PD A 2
O8 O 0.4022(14) -0.1278(10) 0.2587(16) 0.154(8) Uani 0.631(14) 1 d PD A 2
S101 S -0.0667(2) 0.44949(19) 0.0034(3) 0.0212(4) Uani 0.50 1 d P . .
N102 N 0.1333(8) 0.5612(7) -0.0718(7) 0.0252(13) Uani 0.50 1 d P . .
N103 N 0.0797(8) 0.5842(7) 0.0478(8) 0.0254(14) Uani 0.50 1 d P . .
N101 N 0.0344(8) 0.3699(8) -0.2465(8) 0.0228(15) Uani 0.50 1 d PD B 1
C101 C 0.0651(9) 0.3337(8) -0.3579(7) 0.0265(16) Uani 0.50 1 d PD B 1
H101 H 0.0162 0.2781 -0.3728 0.032 Uiso 0.50 1 calc PR B 1
C102 C 0.1650(16) 0.3734(14) -0.4530(13) 0.026(3) Uani 0.50 1 d PD B 1
H102 H 0.1859 0.3446 -0.5306 0.032 Uiso 0.50 1 calc PR B 1
C103 C 0.231(4) 0.455(3) -0.430(2) 0.042(6) Uani 0.50 1 d PD B 1
H103 H 0.2994 0.4839 -0.4942 0.050 Uiso 0.50 1 calc PR B 1
C104 C 0.2034(9) 0.4961(9) -0.3200(9) 0.0267(16) Uani 0.50 1 d PD B 1
H104 H 0.2521 0.5513 -0.3040 0.032 Uiso 0.50 1 calc PR B 1
C105 C 0.100(4) 0.454(4) -0.231(3) 0.017(5) Uani 0.50 1 d PD B 1
C106 C 0.0669(12) 0.4911(11) -0.1053(12) 0.020(2) Uani 0.50 1 d P . 1
C107 C 0.0242(13) 0.4673(12) -0.0980(13) 0.024(2) Uani 0.50 1 d P . 2
N104 N 0.1950(8) 0.5348(10) -0.2608(9) 0.0417(19) Uani 0.50 1 d PD C 2
C108 C 0.104(4) 0.461(4) -0.223(3) 0.029(7) Uani 0.50 1 d PD C 2
C109 C 0.0722(14) 0.3943(10) -0.3021(11) 0.037(2) Uani 0.50 1 d PD C 2
H109 H 0.0023 0.3478 -0.2749 0.044 Uiso 0.50 1 calc PR C 2
C110 C 0.147(2) 0.3992(19) -0.4228(15) 0.049(5) Uani 0.50 1 d PD C 2
H110 H 0.1318 0.3528 -0.4787 0.058 Uiso 0.50 1 calc PR C 2
C111 C 0.245(3) 0.473(3) -0.460(2) 0.031(4) Uani 0.50 1 d PD C 2
H111 H 0.2995 0.4743 -0.5408 0.038 Uiso 0.50 1 calc PR C 2
C112 C 0.2611(12) 0.5441(14) -0.3787(11) 0.051(3) Uani 0.50 1 d PD C 2
H112 H 0.3210 0.6009 -0.4076 0.062 Uiso 0.50 1 calc PR C 2
O100 O -0.4042(8) -0.1266(8) 0.0878(7) 0.0046(14) Uani 0.25 1 d PDU . .
H10A H -0.354(13) -0.136(11) 0.011(7) 0.006 Uiso 0.25 1 d PD . .
H10B H -0.413(14) -0.038(6) 0.083(11) 0.006 Uiso 0.25 1 d PD . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0219(3) 0.0157(3) 0.0160(3) -0.0054(2) -0.0016(2) -0.0100(2)
N1 0.0230(15) 0.0228(15) 0.0209(14) -0.0063(12) -0.0016(12) -0.0074(12)
N2 0.0305(17) 0.0224(15) 0.0230(15) -0.0062(12) -0.0029(13) -0.0116(13)
N3 0.0201(14) 0.0163(13) 0.0248(15) -0.0062(11) -0.0045(11) -0.0082(11)
N4 0.0294(17) 0.0383(19) 0.0288(17) -0.0120(15) 0.0017(14) -0.0141(15)
S1 0.0280(5) 0.0259(5) 0.0237(5) -0.0094(4) -0.0032(3) -0.0106(4)
C1 0.0252(18) 0.0268(18) 0.0274(19) -0.0109(15) -0.0017(15) -0.0103(15)
C2 0.0257(19) 0.034(2) 0.034(2) -0.0136(17) 0.0040(16) -0.0157(16)
C3 0.032(2) 0.038(2) 0.0266(19) -0.0136(17) 0.0057(16) -0.0175(17)
C4 0.0288(19) 0.0302(19) 0.0231(18) -0.0111(15) 0.0005(14) -0.0127(15)
C5 0.0207(17) 0.0205(16) 0.0216(17) -0.0058(13) -0.0018(13) -0.0062(13)
C6 0.0290(19) 0.0213(17) 0.0235(17) -0.0064(14) -0.0052(14) -0.0091(14)
C7 0.0260(18) 0.0191(16) 0.0245(18) -0.0048(14) -0.0054(14) -0.0055(14)
C8 0.0269(18) 0.0183(16) 0.0294(19) -0.0021(14) -0.0133(15) -0.0081(14)
C9 0.037(2) 0.0243(19) 0.0266(19) -0.0087(15) -0.0002(16) -0.0066(16)
C10 0.030(2) 0.036(2) 0.036(2) -0.0098(18) 0.0040(17) -0.0095(17)
C11 0.030(2) 0.041(2) 0.048(3) -0.006(2) -0.0069(19) -0.0188(19)
C12 0.049(3) 0.043(2) 0.033(2) -0.0192(19) -0.0075(19) -0.020(2)
O51 0.0308(14) 0.0179(12) 0.0272(13) -0.0044(10) -0.0116(11) -0.0090(10)
Cl1 0.0166(18) 0.022(2) 0.0192(18) -0.0113(15) -0.0031(12) -0.0041(11)
O1 0.032(6) 0.057(8) 0.011(4) -0.020(4) -0.009(4) 0.007(5)
O2 0.019(2) 0.016(2) 0.018(2) -0.0058(13) -0.0007(12) -0.0033(13)
O3 0.030(5) 0.042(5) 0.028(4) 0.001(4) -0.010(3) -0.025(4)
O4 0.030(6) 0.048(7) 0.051(6) -0.027(5) 0.008(4) -0.020(5)
Cl2 0.060(3) 0.0241(10) 0.055(3) -0.0006(14) -0.038(2) -0.0155(16)
O5 0.097(9) 0.044(5) 0.128(12) -0.005(7) -0.094(8) -0.007(6)
O6 0.159(12) 0.106(8) 0.073(6) -0.077(6) 0.051(7) -0.084(8)
O7 0.041(4) 0.066(5) 0.048(4) -0.036(4) -0.023(3) 0.001(3)
O8 0.067(8) 0.027(4) 0.35(2) 0.043(8) -0.097(10) -0.034(5)
S101 0.0212(9) 0.0175(8) 0.0275(11) -0.0068(8) -0.0032(9) -0.0076(7)
N102 0.032(4) 0.019(3) 0.027(4) -0.004(3) -0.007(3) -0.011(3)
N103 0.033(4) 0.019(3) 0.026(4) -0.004(3) -0.006(3) -0.010(3)
N101 0.027(4) 0.019(3) 0.023(4) 0.001(3) -0.005(3) -0.012(3)
C101 0.036(4) 0.023(4) 0.027(4) -0.006(3) -0.009(3) -0.014(3)
C102 0.033(5) 0.025(6) 0.018(6) -0.005(4) 0.005(4) -0.009(5)
C103 0.034(8) 0.054(10) 0.040(11) -0.014(9) 0.017(8) -0.026(6)
C104 0.028(4) 0.025(4) 0.032(4) -0.007(4) -0.001(4) -0.016(3)
C105 0.016(8) 0.021(9) 0.017(7) -0.006(6) 0.000(6) -0.008(6)
C106 0.023(6) 0.010(4) 0.028(4) -0.002(3) -0.008(4) -0.006(3)
C107 0.031(6) 0.014(5) 0.031(5) -0.008(4) -0.014(5) -0.005(4)
N104 0.028(4) 0.059(5) 0.049(5) -0.025(5) 0.007(4) -0.022(4)
C108 0.031(11) 0.019(9) 0.036(12) -0.007(7) -0.017(8) -0.002(7)
C109 0.057(7) 0.022(5) 0.031(5) 0.000(4) -0.008(5) -0.016(4)
C110 0.069(10) 0.043(8) 0.027(7) -0.024(5) -0.003(6) 0.000(7)
C111 0.025(8) 0.037(8) 0.032(9) -0.017(8) 0.008(7) -0.007(6)
C112 0.042(6) 0.069(7) 0.049(6) -0.022(6) 0.009(5) -0.025(6)
O100 0.0047(17) 0.0050(17) 0.0053(17) -0.0023(12) -0.0004(11) -0.0021(12)

_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
Co1 O51 2.085(3) . ?
Co1 O51 2.085(3) 2 ?
Co1 N2 2.106(3) 2 ?
Co1 N2 2.106(3) . ?
Co1 N1 2.140(3) 2 ?
Co1 N1 2.141(3) . ?
N1 C1 1.331(5) . ?
N1 C5 1.358(5) . ?
N2 C6 1.315(5) . ?
N2 N3 1.355(4) . ?
N3 C7 1.288(5) . ?
N4 C8 1.351(5) . ?
N4 C12 1.352(6) . ?
S1 C6 1.714(4) . ?
S1 C7 1.738(4) . ?
C1 C2 1.388(6) . ?
C2 C3 1.382(6) . ?
C3 C4 1.385(5) . ?
C4 C5 1.385(5) . ?
C5 C6 1.449(5) . ?
C7 C8 1.471(5) . ?
C8 C9 1.371(6) . ?
C9 C10 1.361(6) . ?
C10 C11 1.358(7) . ?
C11 C12 1.372(7) . ?
Cl1 O4 1.433(12) . ?
Cl1 O2 1.517(11) . ?
Cl1 O1 1.594(13) . ?
Cl1 O3 1.713(10) . ?
Cl2 O5 1.325(12) . ?
Cl2 O6 1.352(9) . ?
Cl2 O7 1.356(6) . ?
Cl2 O8 1.485(10) . ?
S101 N103 0.795(8) 2_565 ?
S101 N102 0.918(8) 2_565 ?
S101 C107 1.318(14) . ?
S101 C106 1.431(13) 2_565 ?
S101 C106 1.715(12) . ?
S101 C107 1.726(12) 2_565 ?
S101 S101 1.962(4) 2_565 ?
N102 S101 0.918(8) 2_565 ?
N102 C106 1.310(12) . ?
N102 N103 1.381(10) . ?
N102 C107 1.814(13) . ?
N103 S101 0.795(8) 2_565 ?
N103 C107 1.304(14) 2_565 ?
N103 C106 1.838(12) 2_565 ?
N101 C101 1.336(10) . ?
N101 C105 1.336(19) . ?
C101 C102 1.390(13) . ?
C102 C103 1.353(18) . ?
C103 C104 1.354(17) . ?
C104 C105 1.391(16) . ?
C105 C106 1.49(3) . ?
C106 S101 1.432(13) 2_565 ?
C106 N103 1.838(12) 2_565 ?
C107 N103 1.304(14) 2_565 ?
C107 C108 1.46(3) . ?
C107 S101 1.726(12) 2_565 ?
N104 C112 1.334(13) . ?
N104 C108 1.34(2) . ?
C108 C109 1.40(2) . ?
C109 C110 1.395(15) . ?
C110 C111 1.39(2) . ?
C111 C112 1.390(18) . ?

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
O51 Co1 O51 180.0 . 2 ?
O51 Co1 N2 89.38(11) . 2 ?
O51 Co1 N2 90.62(11) 2 2 ?
O51 Co1 N2 90.62(11) . . ?
O51 Co1 N2 89.38(11) 2 . ?
N2 Co1 N2 180.0 2 . ?
O51 Co1 N1 90.53(11) . 2 ?
O51 Co1 N1 89.47(11) 2 2 ?
N2 Co1 N1 76.67(12) 2 2 ?
N2 Co1 N1 103.32(12) . 2 ?
O51 Co1 N1 89.47(11) . . ?
O51 Co1 N1 90.53(11) 2 . ?
N2 Co1 N1 103.33(12) 2 . ?
N2 Co1 N1 76.68(12) . . ?
N1 Co1 N1 180.0 2 . ?
C1 N1 C5 118.1(3) . . ?
C1 N1 Co1 125.9(3) . . ?
C5 N1 Co1 115.9(2) . . ?
C6 N2 N3 113.1(3) . . ?
C6 N2 Co1 114.4(3) . . ?
N3 N2 Co1 132.5(2) . . ?
C7 N3 N2 113.0(3) . . ?
C8 N4 C12 115.2(4) . . ?
C6 S1 C7 86.90(18) . . ?
N1 C1 C2 122.6(4) . . ?
C3 C2 C1 118.9(4) . . ?
C2 C3 C4 119.5(4) . . ?
C3 C4 C5 118.1(4) . . ?
N1 C5 C4 122.8(3) . . ?
N1 C5 C6 112.4(3) . . ?
C4 C5 C6 124.7(3) . . ?
N2 C6 C5 120.4(3) . . ?
N2 C6 S1 113.3(3) . . ?
C5 C6 S1 126.3(3) . . ?
N3 C7 C8 125.1(4) . . ?
N3 C7 S1 113.7(3) . . ?
C8 C7 S1 121.2(3) . . ?
N4 C8 C9 124.5(4) . . ?
N4 C8 C7 112.9(4) . . ?
C9 C8 C7 122.6(4) . . ?
C10 C9 C8 118.4(4) . . ?
C11 C10 C9 119.1(4) . . ?
C10 C11 C12 119.9(4) . . ?
N4 C12 C11 122.9(4) . . ?
O4 Cl1 O2 109.9(6) . . ?
O4 Cl1 O1 114.2(9) . . ?
O2 Cl1 O1 103.6(8) . . ?
O4 Cl1 O3 139.1(8) . . ?
O2 Cl1 O3 93.1(6) . . ?
O1 Cl1 O3 91.2(6) . . ?
O5 Cl2 O6 112.4(7) . . ?
O5 Cl2 O7 122.3(7) . . ?
O6 Cl2 O7 116.0(7) . . ?
O5 Cl2 O8 107.2(7) . . ?
O6 Cl2 O8 103.2(8) . . ?
O7 Cl2 O8 90.5(8) . . ?
N103 S101 N102 107.2(7) 2_565 2_565 ?
N103 S101 C107 71.4(7) 2_565 . ?
N102 S101 C107 177.6(7) 2_565 . ?
N103 S101 C106 170.3(7) 2_565 2_565 ?
N102 S101 C106 63.4(6) 2_565 2_565 ?
C107 S101 C106 117.9(4) . 2_565 ?
N103 S101 C106 85.9(7) 2_565 . ?
N102 S101 C106 166.8(6) 2_565 . ?
C106 S101 C106 103.5(6) 2_565 . ?
N103 S101 C107 172.2(7) 2_565 2_565 ?
N102 S101 C107 80.4(6) 2_565 2_565 ?
C107 S101 C107 101.0(6) . 2_565 ?
C106 S101 C107 86.5(3) . 2_565 ?
N103 S101 S101 131.1(6) 2_565 2_565 ?
N102 S101 S101 121.6(5) 2_565 2_565 ?
C107 S101 S101 59.7(5) . 2_565 ?
C106 S101 S101 58.2(5) 2_565 2_565 ?
C106 S101 S101 45.2(4) . 2_565 ?
S101 N102 C106 77.8(7) 2_565 . ?
C106 N102 N103 111.1(8) . . ?
S101 N102 C107 69.7(6) 2_565 . ?
N103 N102 C107 103.0(8) . . ?
S101 N103 C107 73.4(8) 2_565 2_565 ?
C107 N103 N102 112.8(9) 2_565 . ?
S101 N103 C106 68.5(7) 2_565 2_565 ?
N102 N103 C106 108.0(8) . 2_565 ?
C101 N101 C105 116.8(12) . . ?
N101 C101 C102 123.3(8) . . ?
C103 C102 C101 117.2(13) . . ?
C102 C103 C104 122.2(19) . . ?
C103 C104 C105 116.7(14) . . ?
N101 C105 C104 123.7(17) . . ?
N101 C105 C106 116.3(13) . . ?
C104 C105 C106 119.8(15) . . ?
N102 C106 C105 123.0(11) . . ?
S101 C106 C105 161.7(10) 2_565 . ?
N102 C106 S101 115.4(9) . . ?
S101 C106 S101 76.5(6) 2_565 . ?
C105 C106 S101 121.5(9) . . ?
N102 C106 N103 140.9(10) . 2_565 ?
S101 C106 N103 102.1(8) 2_565 2_565 ?
C105 C106 N103 96.0(9) . 2_565 ?
N103 C107 C108 126.6(12) 2_565 . ?
S101 C107 C108 161.9(12) . . ?
N103 C107 S101 114.3(9) 2_565 2_565 ?
S101 C107 S101 79.0(6) . 2_565 ?
C108 C107 S101 119.1(11) . 2_565 ?
N103 C107 N102 144.2(10) 2_565 . ?
S101 C107 N102 108.9(8) . . ?
C108 C107 N102 89.1(11) . . ?
C112 N104 C108 119.1(16) . . ?
N104 C108 C109 123(2) . . ?
N104 C108 C107 115.9(18) . . ?
C109 C108 C107 120.6(16) . . ?
C110 C109 C108 117.3(14) . . ?
C111 C110 C109 119.3(14) . . ?
C112 C111 C110 119.2(16) . . ?
N104 C112 C111 121.8(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O51 Co1 N1 C1 -89.8(3) . . . . ?
O51 Co1 N1 C1 90.2(3) 2 . . . ?
N2 Co1 N1 C1 -0.6(3) 2 . . . ?
N2 Co1 N1 C1 179.4(3) . . . . ?
O51 Co1 N1 C5 86.7(3) . . . . ?
O51 Co1 N1 C5 -93.3(3) 2 . . . ?
N2 Co1 N1 C5 176.0(2) 2 . . . ?
N2 Co1 N1 C5 -4.0(2) . . . . ?
O51 Co1 N2 C6 -85.6(3) . . . . ?
O51 Co1 N2 C6 94.4(3) 2 . . . ?
N1 Co1 N2 C6 -176.2(3) 2 . . . ?
N1 Co1 N2 C6 3.8(3) . . . . ?
O51 Co1 N2 N3 91.4(3) . . . . ?
O51 Co1 N2 N3 -88.6(3) 2 . . . ?
N1 Co1 N2 N3 0.7(3) 2 . . . ?
N1 Co1 N2 N3 -179.3(3) . . . . ?
C6 N2 N3 C7 0.2(4) . . . . ?
Co1 N2 N3 C7 -176.8(3) . . . . ?
C5 N1 C1 C2 -0.7(6) . . . . ?
Co1 N1 C1 C2 175.8(3) . . . . ?
N1 C1 C2 C3 0.9(6) . . . . ?
C1 C2 C3 C4 -0.2(6) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C1 N1 C5 C4 -0.2(5) . . . . ?
Co1 N1 C5 C4 -177.0(3) . . . . ?
C1 N1 C5 C6 -179.6(3) . . . . ?
Co1 N1 C5 C6 3.6(4) . . . . ?
C3 C4 C5 N1 0.8(6) . . . . ?
C3 C4 C5 C6 -179.8(4) . . . . ?
N3 N2 C6 C5 179.2(3) . . . . ?
Co1 N2 C6 C5 -3.2(4) . . . . ?
N3 N2 C6 S1 -0.5(4) . . . . ?
Co1 N2 C6 S1 177.05(17) . . . . ?
N1 C5 C6 N2 -0.2(5) . . . . ?
C4 C5 C6 N2 -179.6(4) . . . . ?
N1 C5 C6 S1 179.5(3) . . . . ?
C4 C5 C6 S1 0.1(6) . . . . ?
C7 S1 C6 N2 0.5(3) . . . . ?
C7 S1 C6 C5 -179.2(3) . . . . ?
N2 N3 C7 C8 -179.4(3) . . . . ?
N2 N3 C7 S1 0.2(4) . . . . ?
C6 S1 C7 N3 -0.4(3) . . . . ?
C6 S1 C7 C8 179.2(3) . . . . ?
C12 N4 C8 C9 -1.7(6) . . . . ?
C12 N4 C8 C7 -179.2(4) . . . . ?
N3 C7 C8 N4 -178.5(3) . . . . ?
S1 C7 C8 N4 1.9(5) . . . . ?
N3 C7 C8 C9 3.9(6) . . . . ?
S1 C7 C8 C9 -175.7(3) . . . . ?
N4 C8 C9 C10 0.4(6) . . . . ?
C7 C8 C9 C10 177.8(4) . . . . ?
C8 C9 C10 C11 0.8(6) . . . . ?
C9 C10 C11 C12 -0.8(7) . . . . ?
C8 N4 C12 C11 1.7(7) . . . . ?
C10 C11 C12 N4 -0.6(7) . . . . ?
C106 N102 N103 S101 -2.9(8) . . . 2_565 ?
C107 N102 N103 S101 -1.8(7) . . . 2_565 ?
S101 N102 N103 C107 2.1(7) 2_565 . . 2_565 ?
C106 N102 N103 C107 -0.7(9) . . . 2_565 ?
C107 N102 N103 C107 0.3(11) . . . 2_565 ?
S101 N102 N103 C106 1.3(6) 2_565 . . 2_565 ?
C106 N102 N103 C106 -1.6(11) . . . 2_565 ?
C107 N102 N103 C106 -0.5(6) . . . 2_565 ?
C105 N101 C101 C102 3(3) . . . . ?
N101 C101 C102 C103 -1(3) . . . . ?
C101 C102 C103 C104 0(4) . . . . ?
C102 C103 C104 C105 -2(5) . . . . ?
C101 N101 C105 C104 -4(5) . . . . ?
C101 N101 C105 C106 -179(2) . . . . ?
C103 C104 C105 N101 4(5) . . . . ?
C103 C104 C105 C106 178(3) . . . . ?
N103 N102 C106 S101 1.6(4) . . . 2_565 ?
C107 N102 C106 S101 -6(6) . . . 2_565 ?
S101 N102 C106 C105 177(2) 2_565 . . . ?
N103 N102 C106 C105 179(2) . . . . ?
C107 N102 C106 C105 171(7) . . . . ?
S101 N102 C106 S101 -0.8(8) 2_565 . . . ?
N103 N102 C106 S101 0.9(10) . . . . ?
C107 N102 C106 S101 -7(5) . . . . ?
S101 N102 C106 N103 0.8(13) 2_565 . . 2_565 ?
N103 N102 C106 N103 2.4(17) . . . 2_565 ?
C107 N102 C106 N103 -5(5) . . . 2_565 ?
N101 C105 C106 N102 173(2) . . . . ?
C104 C105 C106 N102 -1(4) . . . . ?
N101 C105 C106 S101 179(3) . . . 2_565 ?
C104 C105 C106 S101 5(9) . . . 2_565 ?
N101 C105 C106 S101 -9(4) . . . . ?
C104 C105 C106 S101 176(2) . . . . ?
N101 C105 C106 N103 -9(3) . . . 2_565 ?
C104 C105 C106 N103 176(3) . . . 2_565 ?
N103 S101 C106 N102 177.7(10) 2_565 . . . ?
N102 S101 C106 N102 3(3) 2_565 . . . ?
C107 S101 C106 N102 175(4) . . . . ?
C106 S101 C106 N102 0.5(5) 2_565 . . . ?
C107 S101 C106 N102 -0.6(11) 2_565 . . . ?
S101 S101 C106 N102 0.5(5) 2_565 . . . ?
N103 S101 C106 S101 177.3(7) 2_565 . . 2_565 ?
N102 S101 C106 S101 3(3) 2_565 . . 2_565 ?
C107 S101 C106 S101 174(4) . . . 2_565 ?
C106 S101 C106 S101 0.0 2_565 . . 2_565 ?
C107 S101 C106 S101 -1.1(7) 2_565 . . 2_565 ?
N103 S101 C106 C105 0(2) 2_565 . . . ?
N102 S101 C106 C105 -175(3) 2_565 . . . ?
C107 S101 C106 C105 -3(3) . . . . ?
C106 S101 C106 C105 -177(2) 2_565 . . . ?
C107 S101 C106 C105 -178(2) 2_565 . . . ?
S101 S101 C106 C105 -177(2) 2_565 . . . ?
N102 S101 C106 N103 -174(3) 2_565 . . 2_565 ?
C107 S101 C106 N103 -3(3) . . . 2_565 ?
C106 S101 C106 N103 -177.3(7) 2_565 . . 2_565 ?
C107 S101 C106 N103 -178.3(6) 2_565 . . 2_565 ?
S101 S101 C106 N103 -177.3(7) 2_565 . . 2_565 ?
C106 S101 C107 N103 -176.8(8) 2_565 . . 2_565 ?
C106 S101 C107 N103 177(3) . . . 2_565 ?
C107 S101 C107 N103 -178.4(7) 2_565 . . 2_565 ?
S101 S101 C107 N103 -178.4(7) 2_565 . . 2_565 ?
N103 S101 C107 C108 -4(7) 2_565 . . . ?
C106 S101 C107 C108 179(6) 2_565 . . . ?
C106 S101 C107 C108 173(9) . . . . ?
C107 S101 C107 C108 177(7) 2_565 . . . ?
S101 S101 C107 C108 177(7) 2_565 . . . ?
N103 S101 C107 S101 178.4(7) 2_565 . . 2_565 ?
C106 S101 C107 S101 1.6(10) 2_565 . . 2_565 ?
C106 S101 C107 S101 -5(3) . . . 2_565 ?
C107 S101 C107 S101 0.0 2_565 . . 2_565 ?
N103 S101 C107 N102 179.5(9) 2_565 . . . ?
C106 S101 C107 N102 2.6(13) 2_565 . . . ?
C106 S101 C107 N102 -3(3) . . . . ?
C107 S101 C107 N102 1.1(4) 2_565 . . . ?
S101 S101 C107 N102 1.1(4) 2_565 . . . ?
S101 N102 C107 N103 -1.6(15) 2_565 . . 2_565 ?
C106 N102 C107 N103 172(7) . . . 2_565 ?
N103 N102 C107 N103 -0.5(18) . . . 2_565 ?
S101 N102 C107 S101 -2.1(7) 2_565 . . . ?
C106 N102 C107 S101 172(6) . . . . ?
N103 N102 C107 S101 -1.1(9) . . . . ?
S101 N102 C107 C108 179(2) 2_565 . . . ?
C106 N102 C107 C108 -7(6) . . . . ?
N103 N102 C107 C108 -179.9(19) . . . . ?
C106 N102 C107 S101 174(6) . . . 2_565 ?
N103 N102 C107 S101 1.1(4) . . . 2_565 ?
C112 N104 C108 C109 -2(5) . . . . ?
C112 N104 C108 C107 -174(2) . . . . ?
N103 C107 C108 N104 173(2) 2_565 . . . ?
S101 C107 C108 N104 176(4) . . . . ?
S101 C107 C108 N104 -7(4) 2_565 . . . ?
N102 C107 C108 N104 -8(3) . . . . ?
N103 C107 C108 C109 0(5) 2_565 . . . ?
S101 C107 C108 C109 3(10) . . . . ?
S101 C107 C108 C109 -180(2) 2_565 . . . ?
N102 C107 C108 C109 180(3) . . . . ?
N104 C108 C109 C110 4(5) . . . . ?
C107 C108 C109 C110 176(3) . . . . ?
C108 C109 C110 C111 -2(3) . . . . ?
C109 C110 C111 C112 -2(4) . . . . ?
C108 N104 C112 C111 -4(3) . . . . ?
C110 C111 C112 N104 6(3) . . . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         1.499
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.095

# Attachment '2_jmk157_1.cif'

data_jmk157_1
_database_code_depnum_ccdc_archive 'CCDC 833736'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
(Fe C26 H16 N10 S2 Se2), (C H2 Cl2)1.5, (H2 O)1.5
;
_chemical_formula_sum            'C27.50 H22 Cl3 Fe N10 O1.50 S2 Se2'
_chemical_formula_weight         900.79

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.4967(15)
_cell_length_b                   9.5476(19)
_cell_length_c                   12.647(3)
_cell_angle_alpha                89.64(3)
_cell_angle_beta                 73.52(3)
_cell_angle_gamma                76.81(3)
_cell_volume                     843.4(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3842
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      27.46

_exptl_crystal_description       block
_exptl_crystal_colour            green-red
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.773
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             446
_exptl_absorpt_coefficient_mu    3.009
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4757
_exptl_absorpt_correction_T_max  0.7331
_exptl_absorpt_process_details   
;
March 2001 T Higashi
;

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Rigaku R-Axis SPIDER'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            18421
_diffrn_reflns_av_R_equivalents  0.0747
_diffrn_reflns_av_sigmaI/netI    0.0570
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.21
_diffrn_reflns_theta_max         27.46
_reflns_number_total             3839
_reflns_number_gt                2622
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.0366P)^2^+3.0852P] where P=(Fo^2^+2Fc^2^)/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         3839
_refine_ls_number_parameters     232
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0875
_refine_ls_R_factor_gt           0.0512
_refine_ls_wR_factor_ref         0.1302
_refine_ls_wR_factor_gt          0.1049
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_restrained_S_all      1.104
_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
Fe1 Fe 0.0000 0.5000 0.0000 0.0222(2) Uani 1 2 d S . .
S1 S 0.14946(17) 0.18985(13) 0.23929(10) 0.0270(3) Uani 1 1 d . . .
N1 N -0.1391(5) 0.3383(4) 0.0241(3) 0.0254(9) Uani 1 1 d . . .
N2 N 0.1053(5) 0.3985(4) 0.1143(3) 0.0225(8) Uani 1 1 d . . .
N3 N 0.2331(5) 0.4257(4) 0.1660(3) 0.0247(9) Uani 1 1 d . . .
N4 N 0.4209(6) 0.2074(4) 0.3594(3) 0.0282(9) Uani 1 1 d . . .
C1 C -0.2658(7) 0.3126(6) -0.0254(4) 0.0325(12) Uani 1 1 d . . .
H1 H -0.3023 0.3783 -0.0765 0.039 Uiso 1 1 calc R . .
C2 C -0.3459(7) 0.1936(6) -0.0051(4) 0.0330(12) Uani 1 1 d . . .
H2 H -0.4358 0.1796 -0.0415 0.040 Uiso 1 1 calc R . .
C3 C -0.2944(7) 0.0959(6) 0.0682(4) 0.0327(12) Uani 1 1 d . . .
H3 H -0.3469 0.0137 0.0824 0.039 Uiso 1 1 calc R . .
C4 C -0.1638(7) 0.1206(5) 0.1208(4) 0.0284(11) Uani 1 1 d . . .
H4 H -0.1267 0.0565 0.1726 0.034 Uiso 1 1 calc R . .
C5 C -0.0890(6) 0.2410(5) 0.0960(4) 0.0229(10) Uani 1 1 d . . .
C6 C 0.0482(6) 0.2796(5) 0.1453(4) 0.0231(10) Uani 1 1 d . . .
C7 C 0.2683(6) 0.3260(5) 0.2336(4) 0.0229(10) Uani 1 1 d . . .
C8 C 0.4008(6) 0.3238(5) 0.2998(4) 0.0246(10) Uani 1 1 d . . .
C9 C 0.4957(7) 0.4326(5) 0.2989(4) 0.0280(11) Uani 1 1 d . . .
H9 H 0.4763 0.5130 0.2554 0.034 Uiso 1 1 calc R . .
C10 C 0.6201(7) 0.4210(6) 0.3634(4) 0.0312(11) Uani 1 1 d . . .
H10 H 0.6878 0.4935 0.3648 0.037 Uiso 1 1 calc R . .
C11 C 0.6436(7) 0.3022(6) 0.4252(4) 0.0328(12) Uani 1 1 d . . .
H11 H 0.7273 0.2917 0.4703 0.039 Uiso 1 1 calc R . .
C12 C 0.5428(7) 0.1986(6) 0.4205(4) 0.0322(12) Uani 1 1 d . . .
H12 H 0.5610 0.1168 0.4628 0.039 Uiso 1 1 calc R . .
N51 N 0.2048(6) 0.3747(4) -0.1122(3) 0.0251(9) Uani 1 1 d . . .
C51 C 0.3192(7) 0.2895(5) -0.1754(4) 0.0238(10) Uani 1 1 d . . .
Se51 Se 0.49821(8) 0.15695(6) -0.27284(4) 0.03898(19) Uani 1 1 d . . .
Cl61 Cl 0.0241(3) 0.3787(3) 0.5823(3) 0.0669(8) Uani 0.75 1 d P A 1
Cl62 Cl 0.0448(5) 0.0858(4) 0.5958(5) 0.1260(18) Uani 0.75 1 d P A 1
C61 C -0.014(4) 0.218(3) 0.6637(19) 0.178(15) Uani 0.75 1 d P A 1
H61A H 0.0594 0.2092 0.7185 0.214 Uiso 0.75 1 calc PR A 1
H61B H -0.1510 0.2339 0.7049 0.214 Uiso 0.75 1 calc PR A 1
O60 O 0.0268(14) 0.0418(11) 0.5301(8) 0.002(2) Uiso 0.25 1 d PD . 2
H61 H -0.091(8) 0.113(4) 0.536(10) 0.002 Uiso 0.25 1 d PD B 2
H62 H -0.021(13) -0.041(8) 0.559(12) 0.002 Uiso 0.25 1 d PD C 2
O70 O 0.022(2) 0.4306(14) 0.5387(12) 0.028(4) Uiso 0.25 1 d PD . 2
H71 H -0.0275 0.3729 0.4981 0.033 Uiso 0.25 1 d PD D 2
H72 H 0.1295 0.3546 0.5572 0.033 Uiso 0.25 1 d PD E 2
O80 O -0.012(5) 0.251(4) 0.667(2) 0.066(8) Uiso 0.25 1 d PD F 2
H81 H -0.1249 0.2104 0.6974 0.079 Uiso 0.25 1 d PD G 2
H82 H 0.0707 0.2156 0.5947 0.079 Uiso 0.25 1 d PD H 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0210(5) 0.0248(5) 0.0206(5) 0.0062(4) -0.0064(4) -0.0050(4)
S1 0.0268(6) 0.0277(6) 0.0287(6) 0.0102(5) -0.0116(5) -0.0065(5)
N1 0.022(2) 0.030(2) 0.022(2) 0.0044(17) -0.0064(16) -0.0027(17)
N2 0.0182(19) 0.028(2) 0.0211(19) 0.0050(16) -0.0046(15) -0.0056(16)
N3 0.023(2) 0.027(2) 0.028(2) 0.0055(17) -0.0109(17) -0.0095(16)
N4 0.029(2) 0.029(2) 0.027(2) 0.0044(18) -0.0093(17) -0.0054(18)
C1 0.035(3) 0.035(3) 0.033(3) 0.013(2) -0.013(2) -0.013(2)
C2 0.033(3) 0.039(3) 0.034(3) 0.011(2) -0.016(2) -0.014(2)
C3 0.032(3) 0.030(3) 0.036(3) 0.007(2) -0.008(2) -0.012(2)
C4 0.029(3) 0.030(3) 0.027(2) 0.010(2) -0.009(2) -0.006(2)
C5 0.021(2) 0.025(2) 0.021(2) 0.0008(19) -0.0046(18) -0.0031(19)
C6 0.019(2) 0.024(2) 0.025(2) 0.0049(19) -0.0050(18) -0.0044(18)
C7 0.020(2) 0.023(2) 0.021(2) 0.0008(19) -0.0046(18) 0.0007(18)
C8 0.020(2) 0.027(2) 0.020(2) 0.0033(19) -0.0023(18) 0.0022(19)
C9 0.029(3) 0.027(2) 0.029(3) 0.009(2) -0.009(2) -0.009(2)
C10 0.027(3) 0.034(3) 0.036(3) 0.002(2) -0.011(2) -0.009(2)
C11 0.029(3) 0.038(3) 0.031(3) 0.000(2) -0.014(2) 0.000(2)
C12 0.039(3) 0.031(3) 0.028(3) 0.008(2) -0.014(2) -0.004(2)
N51 0.025(2) 0.026(2) 0.027(2) 0.0089(18) -0.0111(17) -0.0076(17)
C51 0.028(3) 0.026(2) 0.021(2) 0.012(2) -0.011(2) -0.011(2)
Se51 0.0440(3) 0.0346(3) 0.0281(3) 0.0025(2) -0.0060(2) 0.0056(2)
Cl61 0.0411(13) 0.0795(19) 0.0707(18) -0.0246(16) -0.0099(12) -0.0028(12)
Cl62 0.0618(19) 0.069(2) 0.201(5) 0.019(3) 0.026(2) -0.0049(16)
C61 0.19(2) 0.20(3) 0.100(14) -0.033(16) -0.080(14) 0.088(18)

_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 N51 1.936(4) 2_565 ?
Fe1 N51 1.936(4) . ?
Fe1 N2 1.983(4) 2_565 ?
Fe1 N2 1.983(4) . ?
Fe1 N1 2.028(4) . ?
Fe1 N1 2.028(4) 2_565 ?
S1 C6 1.711(5) . ?
S1 C7 1.726(5) . ?
N1 C1 1.342(6) . ?
N1 C5 1.361(6) . ?
N2 C6 1.321(6) . ?
N2 N3 1.372(5) . ?
N3 C7 1.308(6) . ?
N4 C8 1.343(6) . ?
N4 C12 1.343(6) . ?
C1 C2 1.393(7) . ?
C2 C3 1.381(7) . ?
C3 C4 1.390(7) . ?
C4 C5 1.387(7) . ?
C5 C6 1.457(7) . ?
C7 C8 1.466(7) . ?
C8 C9 1.386(7) . ?
C9 C10 1.388(7) . ?
C10 C11 1.380(7) . ?
C11 C12 1.386(8) . ?
N51 C51 1.156(6) . ?
C51 Se51 1.797(5) . ?
Cl61 C61 1.87(3) . ?
Cl62 C61 1.44(2) . ?
O60 O60 1.31(2) 2_556 ?
O70 O70 1.67(3) 2_566 ?

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
N51 Fe1 N51 180.0 2_565 . ?
N51 Fe1 N2 88.88(16) 2_565 2_565 ?
N51 Fe1 N2 91.12(16) . 2_565 ?
N51 Fe1 N2 91.12(16) 2_565 . ?
N51 Fe1 N2 88.88(16) . . ?
N2 Fe1 N2 180.0(2) 2_565 . ?
N51 Fe1 N1 91.78(16) 2_565 . ?
N51 Fe1 N1 88.22(16) . . ?
N2 Fe1 N1 99.89(16) 2_565 . ?
N2 Fe1 N1 80.11(16) . . ?
N51 Fe1 N1 88.22(16) 2_565 2_565 ?
N51 Fe1 N1 91.78(16) . 2_565 ?
N2 Fe1 N1 80.11(16) 2_565 2_565 ?
N2 Fe1 N1 99.89(16) . 2_565 ?
N1 Fe1 N1 180.0 . 2_565 ?
C6 S1 C7 86.6(2) . . ?
C1 N1 C5 116.9(4) . . ?
C1 N1 Fe1 128.1(3) . . ?
C5 N1 Fe1 114.9(3) . . ?
C6 N2 N3 112.7(4) . . ?
C6 N2 Fe1 115.2(3) . . ?
N3 N2 Fe1 132.0(3) . . ?
C7 N3 N2 111.3(4) . . ?
C8 N4 C12 116.4(4) . . ?
N1 C1 C2 122.7(5) . . ?
C3 C2 C1 119.8(5) . . ?
C2 C3 C4 118.5(5) . . ?
C5 C4 C3 118.6(4) . . ?
N1 C5 C4 123.5(4) . . ?
N1 C5 C6 112.4(4) . . ?
C4 C5 C6 124.1(4) . . ?
N2 C6 C5 117.3(4) . . ?
N2 C6 S1 114.3(4) . . ?
C5 C6 S1 128.4(4) . . ?
N3 C7 C8 124.3(4) . . ?
N3 C7 S1 115.2(4) . . ?
C8 C7 S1 120.5(3) . . ?
N4 C8 C9 124.1(5) . . ?
N4 C8 C7 113.8(4) . . ?
C9 C8 C7 122.1(4) . . ?
C8 C9 C10 118.3(4) . . ?
C11 C10 C9 118.8(5) . . ?
C10 C11 C12 118.8(5) . . ?
N4 C12 C11 123.7(5) . . ?
C51 N51 Fe1 173.6(4) . . ?
N51 C51 Se51 179.5(4) . . ?
Cl62 C61 Cl61 113.0(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N51 Fe1 N1 C1 89.0(4) 2_565 . . . ?
N51 Fe1 N1 C1 -91.0(4) . . . . ?
N2 Fe1 N1 C1 -0.2(4) 2_565 . . . ?
N2 Fe1 N1 C1 179.8(4) . . . . ?
N51 Fe1 N1 C5 -94.4(3) 2_565 . . . ?
N51 Fe1 N1 C5 85.6(3) . . . . ?
N2 Fe1 N1 C5 176.5(3) 2_565 . . . ?
N2 Fe1 N1 C5 -3.5(3) . . . . ?
N51 Fe1 N2 C6 94.8(3) 2_565 . . . ?
N51 Fe1 N2 C6 -85.2(3) . . . . ?
N1 Fe1 N2 C6 3.2(3) . . . . ?
N1 Fe1 N2 C6 -176.8(3) 2_565 . . . ?
N51 Fe1 N2 N3 -87.7(4) 2_565 . . . ?
N51 Fe1 N2 N3 92.3(4) . . . . ?
N1 Fe1 N2 N3 -179.3(4) . . . . ?
N1 Fe1 N2 N3 0.7(4) 2_565 . . . ?
C6 N2 N3 C7 0.3(5) . . . . ?
Fe1 N2 N3 C7 -177.3(3) . . . . ?
C5 N1 C1 C2 0.6(7) . . . . ?
Fe1 N1 C1 C2 177.2(4) . . . . ?
N1 C1 C2 C3 -0.4(8) . . . . ?
C1 C2 C3 C4 0.6(8) . . . . ?
C2 C3 C4 C5 -1.0(7) . . . . ?
C1 N1 C5 C4 -1.0(7) . . . . ?
Fe1 N1 C5 C4 -178.0(4) . . . . ?
C1 N1 C5 C6 -179.7(4) . . . . ?
Fe1 N1 C5 C6 3.2(5) . . . . ?
C3 C4 C5 N1 1.2(7) . . . . ?
C3 C4 C5 C6 179.8(4) . . . . ?
N3 N2 C6 C5 179.6(4) . . . . ?
Fe1 N2 C6 C5 -2.5(5) . . . . ?
N3 N2 C6 S1 -0.8(5) . . . . ?
Fe1 N2 C6 S1 177.2(2) . . . . ?
N1 C5 C6 N2 -0.5(6) . . . . ?
C4 C5 C6 N2 -179.3(4) . . . . ?
N1 C5 C6 S1 179.9(3) . . . . ?
C4 C5 C6 S1 1.1(7) . . . . ?
C7 S1 C6 N2 0.8(4) . . . . ?
C7 S1 C6 C5 -179.6(4) . . . . ?
N2 N3 C7 C8 179.2(4) . . . . ?
N2 N3 C7 S1 0.3(5) . . . . ?
C6 S1 C7 N3 -0.6(4) . . . . ?
C6 S1 C7 C8 -179.5(4) . . . . ?
C12 N4 C8 C9 -0.5(7) . . . . ?
C12 N4 C8 C7 179.1(4) . . . . ?
N3 C7 C8 N4 -177.1(4) . . . . ?
S1 C7 C8 N4 1.7(6) . . . . ?
N3 C7 C8 C9 2.5(7) . . . . ?
S1 C7 C8 C9 -178.7(4) . . . . ?
N4 C8 C9 C10 0.2(7) . . . . ?
C7 C8 C9 C10 -179.4(4) . . . . ?
C8 C9 C10 C11 0.0(7) . . . . ?
C9 C10 C11 C12 0.3(7) . . . . ?
C8 N4 C12 C11 0.7(7) . . . . ?
C10 C11 C12 N4 -0.6(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.46
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.901
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.140

# Attachment '3_jmk162.cif'

data_jmk162
_database_code_depnum_ccdc_archive 'CCDC 833737'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
C26 H22 B2 Fe N10 S2, (C H2 Cl2), (H2 O)
;
_chemical_formula_sum            'C27 H26 B2 Cl2 Fe N10 O S2'
_chemical_formula_weight         719.07

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   7.5525(15)
_cell_length_b                   9.7374(19)
_cell_length_c                   12.919(3)
_cell_angle_alpha                76.17(3)
_cell_angle_beta                 73.65(3)
_cell_angle_gamma                67.19(3)
_cell_volume                     831.3(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3788
_cell_measurement_theta_min      2.99
_cell_measurement_theta_max      27.48

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             368
_exptl_absorpt_coefficient_mu    0.779
_exptl_absorpt_correction_type   Multi-Scan
_exptl_absorpt_correction_T_min  0.7614
_exptl_absorpt_correction_T_max  0.8350
_exptl_absorpt_process_details   
;
March 2001 T Higashi
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(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  'Rigaku R-Axis SPIDER'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            17103
_diffrn_reflns_av_R_equivalents  0.0789
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.99
_diffrn_reflns_theta_max         27.48
_reflns_number_total             3788
_reflns_number_gt                2419
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1294P)^2^+0.2001P] where P=(Fo^2^+2Fc^2^)/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         3788
_refine_ls_number_parameters     221
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0747
_refine_ls_wR_factor_ref         0.2346
_refine_ls_wR_factor_gt          0.2058
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.004
_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 0.5000 0.5000 0.5000 0.0426(3) Uani 1 2 d S . .
S1 S 0.31582(17) 0.81952(13) 0.21272(10) 0.0523(4) Uani 1 1 d . . .
N1 N 0.6139(5) 0.6666(4) 0.4522(3) 0.0432(8) Uani 1 1 d . . .
N2 N 0.3806(5) 0.6060(4) 0.3717(3) 0.0436(8) Uani 1 1 d . . .
N3 N 0.2601(5) 0.5769(4) 0.3235(3) 0.0444(8) Uani 1 1 d . . .
N4 N 0.0545(6) 0.8001(5) 0.0931(4) 0.0615(11) Uani 1 1 d . . .
C1 C 0.7380(6) 0.6960(6) 0.4960(4) 0.0492(11) Uani 1 1 d . . .
H1 H 0.7862 0.6274 0.5560 0.059 Uiso 1 1 calc R . .
C2 C 0.7964(7) 0.8177(6) 0.4588(4) 0.0585(12) Uani 1 1 d . . .
H2 H 0.8850 0.8313 0.4917 0.070 Uiso 1 1 calc R . .
C3 C 0.7258(8) 0.9234(6) 0.3715(5) 0.0693(15) Uani 1 1 d . . .
H3 H 0.7639 1.0098 0.3448 0.083 Uiso 1 1 calc R . .
C4 C 0.5989(8) 0.8973(6) 0.3259(5) 0.0648(14) Uani 1 1 d . . .
H4 H 0.5467 0.9661 0.2671 0.078 Uiso 1 1 calc R . .
C5 C 0.5490(6) 0.7689(5) 0.3673(4) 0.0489(11) Uani 1 1 d . . .
C6 C 0.4201(6) 0.7282(5) 0.3235(4) 0.0479(10) Uani 1 1 d . . .
C7 C 0.2141(6) 0.6800(5) 0.2408(4) 0.0440(10) Uani 1 1 d . . .
C8 C 0.0835(6) 0.6844(5) 0.1730(3) 0.0443(10) Uani 1 1 d . . .
C9 C -0.0003(7) 0.5757(6) 0.1937(4) 0.0567(12) Uani 1 1 d . . .
H9 H 0.0233 0.4947 0.2519 0.068 Uiso 1 1 calc R . .
C10 C -0.1235(7) 0.5899(6) 0.1243(4) 0.0626(13) Uani 1 1 d . . .
H10 H -0.1842 0.5171 0.1349 0.075 Uiso 1 1 calc R . .
C11 C -0.1547(7) 0.7076(6) 0.0429(4) 0.0593(13) Uani 1 1 d . . .
H11 H -0.2381 0.7191 -0.0039 0.071 Uiso 1 1 calc R . .
C12 C -0.0641(9) 0.8094(6) 0.0293(5) 0.0664(14) Uani 1 1 d . . .
H12 H -0.0859 0.8914 -0.0284 0.080 Uiso 1 1 calc R . .
N51 N 0.2778(5) 0.6302(4) 0.5890(3) 0.0465(9) Uani 1 1 d . . .
C51 C 0.1443(6) 0.7145(5) 0.6372(4) 0.0469(10) Uani 1 1 d . . .
B51 B -0.0376(8) 0.8334(7) 0.7000(5) 0.0636(16) Uani 1 1 d . . .
H51A H -0.0829 0.9256 0.6491 0.095 Uiso 1 1 calc R . .
H51B H 0.0007 0.8568 0.7584 0.095 Uiso 1 1 calc R . .
H51C H -0.1439 0.7921 0.7315 0.095 Uiso 1 1 calc R . .
Cl61 Cl 0.5756(4) 1.1414(4) 0.0883(2) 0.0792(9) Uani 0.50 1 d P A 1
Cl62 Cl 0.5383(4) 1.4493(4) 0.0523(3) 0.0850(9) Uani 0.50 1 d P . 1
C61 C 0.5584(10) 1.2775(9) 0.1515(7) 0.046(2) Uani 0.50 1 d P A 1
H61A H 0.6762 1.2481 0.1823 0.055 Uiso 0.50 1 calc PR A 1
H61B H 0.4413 1.2949 0.2120 0.055 Uiso 0.50 1 calc PR A 1
O70 O 0.5508(10) 1.2916(9) 0.2027(7) 0.166(7) Uani 0.50 1 d PR A 2
H71 H 0.5828 1.2435 0.1335 0.199 Uiso 0.50 1 d PR A 2
H72 H 0.6561 1.3379 0.1929 0.199 Uiso 0.50 1 d PR A 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0315(4) 0.0529(5) 0.0434(5) -0.0142(4) -0.0007(3) -0.0151(4)
S1 0.0521(7) 0.0459(6) 0.0619(7) -0.0079(5) -0.0183(5) -0.0156(5)
N1 0.0298(16) 0.054(2) 0.0448(19) -0.0179(17) -0.0011(14) -0.0117(15)
N2 0.0316(17) 0.051(2) 0.051(2) -0.0190(17) -0.0012(14) -0.0156(15)
N3 0.0349(17) 0.056(2) 0.0418(19) -0.0108(17) -0.0037(14) -0.0158(16)
N4 0.064(3) 0.060(2) 0.067(3) -0.001(2) -0.027(2) -0.024(2)
C1 0.038(2) 0.062(3) 0.051(2) -0.012(2) -0.0064(19) -0.021(2)
C2 0.052(3) 0.069(3) 0.061(3) -0.013(3) -0.011(2) -0.027(2)
C3 0.070(3) 0.056(3) 0.096(4) -0.005(3) -0.025(3) -0.036(3)
C4 0.071(3) 0.054(3) 0.080(4) -0.003(3) -0.034(3) -0.025(3)
C5 0.037(2) 0.049(2) 0.066(3) -0.021(2) -0.012(2) -0.0119(18)
C6 0.044(2) 0.042(2) 0.057(3) -0.014(2) -0.0070(19) -0.0122(18)
C7 0.034(2) 0.050(2) 0.047(2) -0.019(2) -0.0001(17) -0.0120(18)
C8 0.034(2) 0.053(2) 0.042(2) -0.014(2) -0.0034(17) -0.0094(18)
C9 0.054(3) 0.070(3) 0.054(3) -0.008(2) -0.009(2) -0.031(2)
C10 0.055(3) 0.076(3) 0.067(3) -0.017(3) -0.007(2) -0.033(3)
C11 0.049(3) 0.082(4) 0.051(3) -0.018(3) -0.014(2) -0.021(2)
C12 0.072(3) 0.066(3) 0.068(3) 0.002(3) -0.031(3) -0.027(3)
N51 0.0369(18) 0.054(2) 0.048(2) -0.0116(17) -0.0002(15) -0.0189(16)
C51 0.041(2) 0.050(2) 0.050(2) -0.009(2) -0.0001(19) -0.0204(19)
B51 0.045(3) 0.061(3) 0.070(4) -0.019(3) 0.007(3) -0.011(3)
Cl61 0.0554(15) 0.097(2) 0.0531(14) 0.0028(14) 0.0059(11) -0.0131(14)
Cl62 0.0652(17) 0.088(2) 0.082(2) -0.0230(16) 0.0104(15) -0.0170(15)
C61 0.030(4) 0.069(6) 0.043(5) -0.024(4) -0.003(3) -0.016(4)
O70 0.137(12) 0.124(11) 0.220(19) -0.041(12) -0.001(12) -0.043(9)

_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 N51 1.925(4) 2_666 ?
Fe1 N51 1.925(4) . ?
Fe1 N2 1.982(4) 2_666 ?
Fe1 N2 1.982(4) . ?
Fe1 N1 2.014(4) 2_666 ?
Fe1 N1 2.014(4) . ?
S1 C6 1.716(5) . ?
S1 C7 1.727(4) . ?
N1 C5 1.356(6) . ?
N1 C1 1.365(6) . ?
N2 C6 1.307(6) . ?
N2 N3 1.379(5) . ?
N3 C7 1.302(6) . ?
N4 C8 1.327(6) . ?
N4 C12 1.344(7) . ?
C1 C2 1.357(7) . ?
C2 C3 1.405(8) . ?
C3 C4 1.382(7) . ?
C4 C5 1.386(7) . ?
C5 C6 1.463(6) . ?
C7 C8 1.477(6) . ?
C8 C9 1.371(7) . ?
C9 C10 1.414(7) . ?
C10 C11 1.353(8) . ?
C11 C12 1.362(8) . ?
N51 C51 1.152(5) . ?
C51 B51 1.573(7) . ?
Cl61 C61 1.662(9) . ?
Cl62 Cl62 1.579(7) 2_685 ?
Cl62 C61 1.832(9) . ?

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
N51 Fe1 N51 180.0 2_666 . ?
N51 Fe1 N2 88.87(15) 2_666 2_666 ?
N51 Fe1 N2 91.13(15) . 2_666 ?
N51 Fe1 N2 91.13(15) 2_666 . ?
N51 Fe1 N2 88.87(15) . . ?
N2 Fe1 N2 180.0 2_666 . ?
N51 Fe1 N1 88.52(14) 2_666 2_666 ?
N51 Fe1 N1 91.48(14) . 2_666 ?
N2 Fe1 N1 80.49(14) 2_666 2_666 ?
N2 Fe1 N1 99.51(15) . 2_666 ?
N51 Fe1 N1 91.48(14) 2_666 . ?
N51 Fe1 N1 88.52(14) . . ?
N2 Fe1 N1 99.51(15) 2_666 . ?
N2 Fe1 N1 80.49(15) . . ?
N1 Fe1 N1 180.000(1) 2_666 . ?
C6 S1 C7 86.1(2) . . ?
C5 N1 C1 115.5(4) . . ?
C5 N1 Fe1 114.7(3) . . ?
C1 N1 Fe1 129.7(3) . . ?
C6 N2 N3 112.9(4) . . ?
C6 N2 Fe1 114.8(3) . . ?
N3 N2 Fe1 132.2(3) . . ?
C7 N3 N2 110.8(4) . . ?
C8 N4 C12 117.3(4) . . ?
C2 C1 N1 123.8(5) . . ?
C1 C2 C3 120.0(5) . . ?
C4 C3 C2 117.6(5) . . ?
C3 C4 C5 118.9(5) . . ?
N1 C5 C4 124.3(4) . . ?
N1 C5 C6 112.2(4) . . ?
C4 C5 C6 123.5(5) . . ?
N2 C6 C5 117.5(4) . . ?
N2 C6 S1 114.5(4) . . ?
C5 C6 S1 127.9(4) . . ?
N3 C7 C8 124.6(4) . . ?
N3 C7 S1 115.6(3) . . ?
C8 C7 S1 119.7(4) . . ?
N4 C8 C9 123.9(4) . . ?
N4 C8 C7 115.0(4) . . ?
C9 C8 C7 121.1(4) . . ?
C8 C9 C10 116.9(5) . . ?
C11 C10 C9 119.8(5) . . ?
C10 C11 C12 118.7(5) . . ?
N4 C12 C11 123.5(5) . . ?
C51 N51 Fe1 176.1(4) . . ?
N51 C51 B51 178.2(5) . . ?
Cl62 Cl62 C61 148.3(5) 2_685 . ?
Cl61 C61 Cl62 108.4(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N51 Fe1 N1 C5 95.0(3) 2_666 . . . ?
N51 Fe1 N1 C5 -85.0(3) . . . . ?
N2 Fe1 N1 C5 -175.9(3) 2_666 . . . ?
N2 Fe1 N1 C5 4.1(3) . . . . ?
N51 Fe1 N1 C1 -88.8(4) 2_666 . . . ?
N51 Fe1 N1 C1 91.2(4) . . . . ?
N2 Fe1 N1 C1 0.3(4) 2_666 . . . ?
N2 Fe1 N1 C1 -179.7(4) . . . . ?
N51 Fe1 N2 C6 -94.3(3) 2_666 . . . ?
N51 Fe1 N2 C6 85.7(3) . . . . ?
N1 Fe1 N2 C6 177.0(3) 2_666 . . . ?
N1 Fe1 N2 C6 -3.0(3) . . . . ?
N51 Fe1 N2 N3 86.7(3) 2_666 . . . ?
N51 Fe1 N2 N3 -93.3(3) . . . . ?
N1 Fe1 N2 N3 -2.0(4) 2_666 . . . ?
N1 Fe1 N2 N3 178.0(4) . . . . ?
C6 N2 N3 C7 -0.3(5) . . . . ?
Fe1 N2 N3 C7 178.8(3) . . . . ?
C5 N1 C1 C2 -0.4(6) . . . . ?
Fe1 N1 C1 C2 -176.5(3) . . . . ?
N1 C1 C2 C3 1.1(7) . . . . ?
C1 C2 C3 C4 -0.7(8) . . . . ?
C2 C3 C4 C5 -0.5(9) . . . . ?
C1 N1 C5 C4 -0.8(6) . . . . ?
Fe1 N1 C5 C4 175.9(4) . . . . ?
C1 N1 C5 C6 178.9(3) . . . . ?
Fe1 N1 C5 C6 -4.4(4) . . . . ?
C3 C4 C5 N1 1.3(8) . . . . ?
C3 C4 C5 C6 -178.4(5) . . . . ?
N3 N2 C6 C5 -179.3(3) . . . . ?
Fe1 N2 C6 C5 1.5(5) . . . . ?
N3 N2 C6 S1 -0.7(5) . . . . ?
Fe1 N2 C6 S1 -179.88(18) . . . . ?
N1 C5 C6 N2 2.0(6) . . . . ?
C4 C5 C6 N2 -178.3(4) . . . . ?
N1 C5 C6 S1 -176.4(3) . . . . ?
C4 C5 C6 S1 3.3(7) . . . . ?
C7 S1 C6 N2 1.0(3) . . . . ?
C7 S1 C6 C5 179.5(4) . . . . ?
N2 N3 C7 C8 -178.5(3) . . . . ?
N2 N3 C7 S1 1.1(4) . . . . ?
C6 S1 C7 N3 -1.2(3) . . . . ?
C6 S1 C7 C8 178.4(3) . . . . ?
C12 N4 C8 C9 -0.2(7) . . . . ?
C12 N4 C8 C7 -179.7(4) . . . . ?
N3 C7 C8 N4 179.5(4) . . . . ?
S1 C7 C8 N4 -0.1(5) . . . . ?
N3 C7 C8 C9 -0.1(6) . . . . ?
S1 C7 C8 C9 -179.6(3) . . . . ?
N4 C8 C9 C10 0.3(7) . . . . ?
C7 C8 C9 C10 179.9(4) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C9 C10 C11 C12 0.6(8) . . . . ?
C8 N4 C12 C11 0.2(8) . . . . ?
C10 C11 C12 N4 -0.5(8) . . . . ?
Cl62 Cl62 C61 Cl61 33.5(9) 2_685 . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.752
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.095

# Attachment '4_jmk287_1.cif'

data_jmk287_1
_database_code_depnum_ccdc_archive 'CCDC 833738'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
(Fe C36 H24 N12 S3), (B C4 N4)2, (C H4 O)3
;
_chemical_formula_sum            'C47 H36 B2 Fe N20 O3 S3'
_chemical_formula_weight         1102.61

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'
B B 0.0013 0.0007 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   12.0625(2)
_cell_length_b                   17.9112(3)
_cell_length_c                   24.7513(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.9540(10)
_cell_angle_gamma                90.00
_cell_volume                     5340.51(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    3050
_cell_measurement_theta_min      2.16
_cell_measurement_theta_max      23.29

_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2264
_exptl_absorpt_coefficient_mu    0.461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9094
_exptl_absorpt_correction_T_max  0.9863
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'microfused sealed tube'
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'f\ and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            27818
_diffrn_reflns_av_R_equivalents  0.0742
_diffrn_reflns_av_sigmaI/netI    0.0905
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.32
_reflns_number_total             9708
_reflns_number_gt                6189
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0696P)^2^+0.7579P] where P=(Fo^2^+2Fc^2^)/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         9708
_refine_ls_number_parameters     737
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.0571
_refine_ls_wR_factor_ref         0.1495
_refine_ls_wR_factor_gt          0.1277
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.014
_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 0.83265(4) 0.76989(3) 0.53159(2) 0.01994(16) Uani 1 1 d . . .
N1 N 0.9205(2) 0.80086(16) 0.59745(13) 0.0210(7) Uani 1 1 d . . .
N2 N 0.9304(2) 0.84084(16) 0.49918(12) 0.0202(7) Uani 1 1 d . . .
N3 N 0.9391(2) 0.86112(16) 0.44619(13) 0.0207(7) Uani 1 1 d . . .
N4 N 1.1470(3) 0.98165(19) 0.39608(14) 0.0302(8) Uani 1 1 d . . .
S1 S 1.10125(8) 0.92400(5) 0.50025(4) 0.0237(2) Uani 1 1 d . . .
C1 C 0.9107(3) 0.7788(2) 0.64889(16) 0.0272(9) Uani 1 1 d . . .
H1 H 0.8523 0.7454 0.6565 0.033 Uiso 1 1 calc R . .
C2 C 0.9812(3) 0.8023(2) 0.69141(17) 0.0332(10) Uani 1 1 d . . .
H2 H 0.9721 0.7842 0.7270 0.040 Uiso 1 1 calc R . .
C3 C 1.0640(3) 0.8518(2) 0.68157(17) 0.0364(11) Uani 1 1 d . . .
H3 H 1.1119 0.8695 0.7105 0.044 Uiso 1 1 calc R . .
C4 C 1.0775(3) 0.8759(2) 0.62940(17) 0.0302(10) Uani 1 1 d . . .
H4 H 1.1353 0.9096 0.6216 0.036 Uiso 1 1 calc R . .
C5 C 1.0046(3) 0.8497(2) 0.58862(15) 0.0209(9) Uani 1 1 d . . .
C6 C 1.0094(3) 0.8695(2) 0.53206(16) 0.0226(9) Uani 1 1 d . . .
C7 C 1.0234(3) 0.9051(2) 0.44117(16) 0.0222(9) Uani 1 1 d . . .
C8 C 1.0582(3) 0.9364(2) 0.39027(16) 0.0249(9) Uani 1 1 d . . .
C9 C 1.0056(3) 0.9184(2) 0.34092(17) 0.0334(11) Uani 1 1 d . . .
H9 H 0.9424 0.8866 0.3388 0.040 Uiso 1 1 calc R . .
C10 C 1.0488(4) 0.9485(3) 0.29461(18) 0.0405(12) Uani 1 1 d . . .
H10 H 1.0157 0.9376 0.2599 0.049 Uiso 1 1 calc R . .
C11 C 1.1411(3) 0.9948(2) 0.30006(18) 0.0377(11) Uani 1 1 d . . .
H11 H 1.1726 1.0157 0.2691 0.045 Uiso 1 1 calc R . .
C12 C 1.1858(3) 1.0098(2) 0.35122(18) 0.0365(11) Uani 1 1 d . . .
H12 H 1.2481 1.0422 0.3546 0.044 Uiso 1 1 calc R . .
N21 N 0.7140(2) 0.84177(17) 0.54463(13) 0.0226(8) Uani 1 1 d . . .
N22 N 0.7381(2) 0.70713(17) 0.57198(13) 0.0236(7) Uani 1 1 d . . .
N23 N 0.7507(3) 0.63385(17) 0.58620(13) 0.0256(8) Uani 1 1 d . . .
N24 N 0.5674(3) 0.52102(19) 0.66099(13) 0.0312(8) Uani 1 1 d . . .
S21 S 0.57355(8) 0.67975(6) 0.62877(4) 0.0293(3) Uani 1 1 d . . .
C21 C 0.7051(3) 0.9116(2) 0.52582(16) 0.0247(9) Uani 1 1 d . . .
H21 H 0.7595 0.9295 0.5026 0.030 Uiso 1 1 calc R . .
C22 C 0.6200(3) 0.9588(2) 0.53892(17) 0.0285(10) Uani 1 1 d . . .
H22 H 0.6159 1.0078 0.5243 0.034 Uiso 1 1 calc R . .
C23 C 0.5416(3) 0.9349(2) 0.57292(17) 0.0337(11) Uani 1 1 d . . .
H23 H 0.4837 0.9673 0.5828 0.040 Uiso 1 1 calc R . .
C24 C 0.5481(3) 0.8625(2) 0.59281(17) 0.0309(10) Uani 1 1 d . . .
H24 H 0.4948 0.8444 0.6166 0.037 Uiso 1 1 calc R . .
C25 C 0.6338(3) 0.8173(2) 0.57729(16) 0.0241(9) Uani 1 1 d . . .
C26 C 0.6494(3) 0.7388(2) 0.59130(16) 0.0232(9) Uani 1 1 d . . .
C27 C 0.6710(3) 0.6123(2) 0.61596(15) 0.0247(9) Uani 1 1 d . . .
C28 C 0.6616(3) 0.5353(2) 0.63589(16) 0.0294(10) Uani 1 1 d . . .
C29 C 0.7419(4) 0.4830(2) 0.62804(18) 0.0395(11) Uani 1 1 d . . .
H29 H 0.8080 0.4959 0.6110 0.047 Uiso 1 1 calc R . .
C30 C 0.7242(5) 0.4110(3) 0.6455(2) 0.0518(14) Uani 1 1 d . . .
H30 H 0.7780 0.3732 0.6403 0.062 Uiso 1 1 calc R . .
C31 C 0.6288(5) 0.3946(3) 0.67024(19) 0.0476(13) Uani 1 1 d . . .
H31 H 0.6151 0.3453 0.6826 0.057 Uiso 1 1 calc R . .
C32 C 0.5530(4) 0.4503(3) 0.67702(18) 0.0395(12) Uani 1 1 d . . .
H32 H 0.4865 0.4382 0.6940 0.047 Uiso 1 1 calc R . .
N41 N 0.7653(2) 0.73777(16) 0.46051(13) 0.0204(7) Uani 1 1 d . . .
N42 N 0.9334(2) 0.69021(16) 0.51618(12) 0.0196(7) Uani 1 1 d . . .
N43 N 1.0267(2) 0.66635(16) 0.54505(13) 0.0215(7) Uani 1 1 d . . .
N44 N 1.2141(3) 0.52452(17) 0.50349(13) 0.0258(8) Uani 1 1 d . . .
S41 S 1.00736(8) 0.58601(5) 0.45872(4) 0.0242(2) Uani 1 1 d . . .
C41 C 0.6782(3) 0.7676(2) 0.43291(16) 0.0252(9) Uani 1 1 d . . .
H41 H 0.6410 0.8085 0.4484 0.030 Uiso 1 1 calc R . .
C42 C 0.6399(3) 0.7418(2) 0.38291(17) 0.0282(10) Uani 1 1 d . . .
H42 H 0.5775 0.7646 0.3646 0.034 Uiso 1 1 calc R . .
C43 C 0.6925(3) 0.6831(2) 0.35983(17) 0.0285(10) Uani 1 1 d . . .
H43 H 0.6672 0.6647 0.3254 0.034 Uiso 1 1 calc R . .
C44 C 0.7835(3) 0.6508(2) 0.38764(16) 0.0280(10) Uani 1 1 d . . .
H44 H 0.8212 0.6097 0.3727 0.034 Uiso 1 1 calc R . .
C45 C 0.8174(3) 0.6795(2) 0.43701(15) 0.0206(9) Uani 1 1 d . . .
C46 C 0.9136(3) 0.6538(2) 0.47036(15) 0.0209(9) Uani 1 1 d . . .
C47 C 1.0738(3) 0.6121(2) 0.51981(16) 0.0219(9) Uani 1 1 d . . .
C48 C 1.1763(3) 0.5746(2) 0.53848(16) 0.0229(9) Uani 1 1 d . . .
C49 C 1.2281(3) 0.5912(2) 0.58814(16) 0.0252(9) Uani 1 1 d . . .
H49 H 1.1978 0.6270 0.6116 0.030 Uiso 1 1 calc R . .
C50 C 1.3258(3) 0.5539(2) 0.60253(17) 0.0283(10) Uani 1 1 d . . .
H50 H 1.3638 0.5634 0.6364 0.034 Uiso 1 1 calc R . .
C51 C 1.3673(3) 0.5027(2) 0.56691(16) 0.0274(10) Uani 1 1 d . . .
H51 H 1.4346 0.4769 0.5758 0.033 Uiso 1 1 calc R . .
C52 C 1.3091(3) 0.4899(2) 0.51802(17) 0.0270(9) Uani 1 1 d . . .
H52 H 1.3381 0.4547 0.4937 0.032 Uiso 1 1 calc R . .
B100 B 0.3607(5) 1.0339(3) 0.7087(2) 0.0463(15) Uani 1 1 d . . .
C101 C 0.4813(4) 0.9959(3) 0.7138(2) 0.0592(16) Uani 1 1 d . . .
N101 N 0.5672(4) 0.9671(4) 0.7183(2) 0.0875(18) Uani 1 1 d . . .
C102 C 0.2834(4) 0.9916(3) 0.74734(18) 0.0370(11) Uani 1 1 d . . .
N102 N 0.2265(4) 0.9596(2) 0.77479(16) 0.0505(11) Uani 1 1 d . . .
C103 C 0.3120(3) 1.0275(2) 0.6474(2) 0.0356(11) Uani 1 1 d . . .
N103 N 0.2762(3) 1.0191(2) 0.60464(15) 0.0372(9) Uani 1 1 d . . .
C104 C 0.3657(6) 1.1177(3) 0.7258(2) 0.076(2) Uani 1 1 d . . .
N104 N 0.3650(7) 1.1788(3) 0.7392(2) 0.129(3) Uani 1 1 d . . .
B200 B 1.3355(4) 0.7587(3) 0.4804(2) 0.0353(13) Uani 1 1 d . . .
C201 C 1.3089(3) 0.7782(3) 0.5409(2) 0.0382(11) Uani 1 1 d . . .
N201 N 1.2909(3) 0.7903(2) 0.5844(2) 0.0518(11) Uani 1 1 d . . .
C202 C 1.4005(3) 0.8256(2) 0.4530(2) 0.0331(11) Uani 1 1 d . . .
N202 N 1.4497(3) 0.8713(2) 0.43278(18) 0.0428(10) Uani 1 1 d . . .
C203 C 1.2212(4) 0.7451(2) 0.4460(2) 0.0369(11) Uani 1 1 d . . .
N203 N 1.1384(3) 0.73824(19) 0.42173(18) 0.0451(11) Uani 1 1 d . . .
C204 C 1.4140(4) 0.6867(2) 0.48061(19) 0.0355(11) Uani 1 1 d . . .
N204 N 1.4749(3) 0.6379(2) 0.48164(17) 0.0479(11) Uani 1 1 d . . .
O300 O 1.1760(7) 0.6904(4) 0.2208(3) 0.074(3) Uani 0.502(5) 1 d PD A 1
H300 H 1.2072 0.7306 0.2321 0.089 Uiso 0.50 1 d P A 1
C300 C 1.0678(9) 0.6951(11) 0.2417(6) 0.192(14) Uani 0.502(5) 1 d PD A 1
H30A H 1.0125 0.7026 0.2117 0.288 Uiso 0.502(5) 1 calc PR A 1
H30B H 1.0653 0.7372 0.2668 0.288 Uiso 0.502(5) 1 calc PR A 1
H30C H 1.0514 0.6487 0.2607 0.288 Uiso 0.502(5) 1 calc PR A 1
O400 O 0.9942(3) 0.7615(4) 0.2519(2) 0.057(2) Uani 0.498(5) 1 d PD A 2
H400 H 0.9247 0.7602 0.2310 0.068 Uiso 0.50 1 d PD A 2
C400 C 0.9775(11) 0.7210(7) 0.3006(4) 0.080(4) Uani 0.498(5) 1 d PD A 2
H40A H 1.0341 0.7357 0.3284 0.120 Uiso 0.498(5) 1 calc PR A 2
H40B H 0.9834 0.6674 0.2936 0.120 Uiso 0.498(5) 1 calc PR A 2
H40C H 0.9036 0.7323 0.3131 0.120 Uiso 0.498(5) 1 calc PR A 2
O500 O 0.8115(15) 0.7662(11) 0.1980(10) 0.189(6) Uani 0.502(5) 1 d PD A 1
H500 H 0.733(3) 0.763(7) 0.201(7) 0.226 Uiso 0.502(5) 1 d PD A 1
C500 C 0.841(2) 0.8296(12) 0.2309(11) 0.239(10) Uani 0.502(5) 1 d PD A 1
H50A H 0.9155 0.8465 0.2228 0.359 Uiso 0.502(5) 1 calc PR A 1
H50B H 0.8400 0.8156 0.2692 0.359 Uiso 0.502(5) 1 calc PR A 1
H50C H 0.7875 0.8699 0.2233 0.359 Uiso 0.502(5) 1 calc PR A 1
O600 O 0.8051(14) 0.7238(3) 0.1937(8) 0.189(6) Uani 0.498(5) 1 d PD A 2
H600 H 0.8178 0.7762 0.1889 0.226 Uiso 0.50 1 d PD A 2
C600 C 0.9030(17) 0.6990(9) 0.2235(10) 0.239(10) Uani 0.498(5) 1 d PD A 2
H60A H 0.9662 0.7298 0.2140 0.359 Uiso 0.498(5) 1 calc PR A 2
H60B H 0.9175 0.6467 0.2146 0.359 Uiso 0.498(5) 1 calc PR A 2
H60C H 0.8922 0.7034 0.2623 0.359 Uiso 0.498(5) 1 calc PR A 2
C700 C 0.7222(12) 0.1785(5) 0.7096(5) 0.085(6) Uani 0.498(5) 1 d PD A 2
H70A H 0.6448 0.1661 0.6994 0.128 Uiso 0.498(5) 1 calc PR A 2
H70B H 0.7607 0.1337 0.7235 0.128 Uiso 0.498(5) 1 calc PR A 2
H70C H 0.7589 0.1970 0.6778 0.128 Uiso 0.498(5) 1 calc PR A 2
O700 O 0.7254(6) 0.2348(5) 0.7506(4) 0.115(4) Uani 0.498(5) 1 d PD A 2
H700 H 0.7907 0.2630 0.7436 0.138 Uiso 0.50 1 d PD A 2
O800 O 0.7176(15) 0.1734(6) 0.7408(4) 0.42(3) Uani 0.502(5) 1 d PD A 1
H800 H 0.7504 0.1850 0.7760 0.507 Uiso 0.50 1 d PD A 1
C800 C 0.6625(8) 0.2345(5) 0.7136(5) 0.045(3) Uani 0.502(5) 1 d PD A 1
H80A H 0.5831 0.2327 0.7201 0.068 Uiso 0.502(5) 1 calc PR A 1
H80B H 0.6729 0.2310 0.6747 0.068 Uiso 0.502(5) 1 calc PR A 1
H80C H 0.6938 0.2817 0.7275 0.068 Uiso 0.502(5) 1 calc PR A 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.0182(3) 0.0172(3) 0.0245(3) -0.0027(2) 0.0013(2) 0.0008(2)
N1 0.0211(17) 0.0161(16) 0.0260(19) 0.0003(14) 0.0050(14) 0.0035(14)
N2 0.0216(17) 0.0150(16) 0.0238(18) -0.0002(14) -0.0003(14) 0.0054(14)
N3 0.0199(16) 0.0171(17) 0.0251(19) 0.0003(14) 0.0026(14) 0.0027(14)
N4 0.0294(19) 0.035(2) 0.026(2) 0.0067(16) -0.0041(16) -0.0095(17)
S1 0.0221(5) 0.0222(5) 0.0267(6) -0.0005(4) -0.0008(4) -0.0019(4)
C1 0.028(2) 0.022(2) 0.032(2) -0.0024(19) 0.0057(19) 0.0041(18)
C2 0.035(2) 0.041(3) 0.024(2) 0.003(2) -0.0001(19) -0.004(2)
C3 0.030(2) 0.050(3) 0.028(3) -0.007(2) -0.004(2) -0.006(2)
C4 0.024(2) 0.034(2) 0.032(2) -0.004(2) -0.0021(19) -0.0040(19)
C5 0.020(2) 0.019(2) 0.024(2) -0.0027(17) 0.0014(17) 0.0051(17)
C6 0.0193(19) 0.018(2) 0.031(2) -0.0024(17) -0.0035(17) 0.0033(16)
C7 0.023(2) 0.0142(19) 0.030(2) -0.0008(17) -0.0010(17) 0.0021(17)
C8 0.023(2) 0.023(2) 0.028(2) 0.0027(18) -0.0018(18) 0.0007(18)
C9 0.031(2) 0.037(3) 0.032(3) -0.002(2) -0.004(2) -0.011(2)
C10 0.043(3) 0.050(3) 0.028(3) 0.002(2) -0.005(2) -0.007(2)
C11 0.036(2) 0.045(3) 0.032(3) 0.010(2) 0.002(2) -0.012(2)
C12 0.033(2) 0.039(3) 0.037(3) 0.011(2) -0.002(2) -0.013(2)
N21 0.0203(17) 0.0215(18) 0.0259(19) -0.0049(15) -0.0012(15) -0.0007(14)
N22 0.0224(17) 0.0205(18) 0.0281(19) -0.0048(15) 0.0031(15) -0.0008(15)
N23 0.0327(19) 0.0189(18) 0.0253(19) -0.0028(15) 0.0037(16) 0.0001(15)
N24 0.0308(19) 0.037(2) 0.025(2) 0.0046(16) -0.0037(16) -0.0130(17)
S21 0.0248(5) 0.0337(6) 0.0299(6) -0.0005(5) 0.0064(5) -0.0017(5)
C21 0.024(2) 0.022(2) 0.027(2) -0.0035(18) -0.0056(18) 0.0006(18)
C22 0.026(2) 0.022(2) 0.036(3) -0.0050(19) -0.011(2) 0.0096(19)
C23 0.030(2) 0.037(3) 0.033(3) -0.011(2) -0.004(2) 0.013(2)
C24 0.016(2) 0.043(3) 0.034(3) -0.008(2) 0.0012(18) 0.0044(19)
C25 0.019(2) 0.027(2) 0.026(2) -0.0075(18) -0.0012(18) 0.0022(18)
C26 0.0172(19) 0.026(2) 0.026(2) -0.0045(18) 0.0029(17) -0.0014(18)
C27 0.026(2) 0.030(2) 0.018(2) -0.0006(18) 0.0023(18) -0.0066(19)
C28 0.039(2) 0.029(2) 0.020(2) -0.0003(18) 0.0027(19) -0.007(2)
C29 0.054(3) 0.027(3) 0.039(3) -0.003(2) 0.022(2) -0.002(2)
C30 0.086(4) 0.025(3) 0.047(3) 0.000(2) 0.027(3) 0.001(3)
C31 0.078(4) 0.034(3) 0.031(3) -0.002(2) 0.007(3) -0.020(3)
C32 0.043(3) 0.046(3) 0.029(3) 0.004(2) -0.001(2) -0.024(2)
N41 0.0184(16) 0.0139(16) 0.0291(18) -0.0028(14) 0.0037(14) -0.0031(14)
N42 0.0220(16) 0.0164(16) 0.0206(18) 0.0008(14) 0.0019(14) -0.0018(14)
N43 0.0200(16) 0.0179(17) 0.0267(19) -0.0004(14) 0.0010(14) 0.0029(14)
N44 0.0222(17) 0.0215(18) 0.034(2) -0.0047(15) -0.0004(15) 0.0084(15)
S41 0.0252(5) 0.0196(5) 0.0276(6) -0.0044(4) -0.0001(4) 0.0043(4)
C41 0.019(2) 0.020(2) 0.036(2) -0.0009(19) -0.0004(18) 0.0007(17)
C42 0.021(2) 0.030(2) 0.033(2) -0.0002(19) -0.0038(18) 0.0029(18)
C43 0.031(2) 0.028(2) 0.026(2) -0.0020(18) -0.0047(19) -0.0008(19)
C44 0.032(2) 0.021(2) 0.032(2) -0.0052(18) 0.0027(19) 0.0026(18)
C45 0.0195(19) 0.019(2) 0.024(2) -0.0003(17) 0.0048(17) -0.0026(17)
C46 0.022(2) 0.0153(19) 0.026(2) -0.0012(17) 0.0039(17) 0.0025(16)
C47 0.0221(19) 0.016(2) 0.028(2) -0.0001(17) 0.0003(17) -0.0009(17)
C48 0.0193(19) 0.019(2) 0.030(2) -0.0021(18) 0.0009(17) 0.0018(17)
C49 0.023(2) 0.024(2) 0.029(2) -0.0052(18) 0.0045(18) 0.0014(18)
C50 0.027(2) 0.028(2) 0.029(2) -0.0026(19) -0.0044(18) -0.0047(19)
C51 0.026(2) 0.020(2) 0.035(2) 0.0029(19) -0.0028(19) 0.0022(18)
C52 0.027(2) 0.021(2) 0.034(2) -0.0050(18) 0.0027(19) 0.0044(18)
B100 0.050(3) 0.056(4) 0.033(3) -0.002(3) 0.005(3) -0.018(3)
C101 0.044(3) 0.090(4) 0.042(3) 0.006(3) -0.004(3) -0.015(3)
N101 0.039(3) 0.150(6) 0.072(4) 0.011(4) -0.003(3) -0.005(3)
C102 0.042(3) 0.043(3) 0.026(3) -0.002(2) 0.002(2) 0.000(2)
N102 0.061(3) 0.058(3) 0.033(2) 0.003(2) 0.001(2) -0.008(2)
C103 0.030(2) 0.038(3) 0.040(3) 0.002(2) 0.009(2) -0.006(2)
N103 0.036(2) 0.042(2) 0.034(2) -0.0006(18) 0.0039(18) -0.0026(18)
C104 0.142(6) 0.048(4) 0.036(3) 0.000(3) -0.011(4) -0.030(4)
N104 0.266(9) 0.050(3) 0.065(4) 0.000(3) -0.040(5) -0.028(5)
B200 0.026(3) 0.024(3) 0.056(4) -0.004(2) 0.007(2) 0.002(2)
C201 0.024(2) 0.032(3) 0.059(4) -0.004(2) 0.010(2) 0.003(2)
N201 0.042(2) 0.053(3) 0.062(3) -0.010(2) 0.018(2) -0.002(2)
C202 0.025(2) 0.020(2) 0.054(3) -0.006(2) 0.000(2) 0.006(2)
N202 0.031(2) 0.023(2) 0.075(3) -0.005(2) 0.002(2) 0.0070(18)
C203 0.033(3) 0.018(2) 0.061(3) -0.006(2) 0.011(2) 0.0020(19)
N203 0.033(2) 0.026(2) 0.077(3) -0.005(2) 0.000(2) -0.0022(18)
C204 0.034(2) 0.025(2) 0.049(3) -0.001(2) 0.007(2) 0.000(2)
N204 0.046(2) 0.033(2) 0.065(3) 0.008(2) 0.017(2) 0.012(2)
O300 0.084(6) 0.065(5) 0.070(6) 0.008(4) -0.017(5) 0.000(5)
C300 0.19(2) 0.23(3) 0.15(2) 0.100(19) -0.103(19) -0.15(2)
O400 0.065(5) 0.067(5) 0.038(4) 0.007(4) 0.004(4) -0.003(4)
C400 0.088(9) 0.084(9) 0.068(9) 0.024(7) 0.002(8) -0.038(8)
O500 0.155(7) 0.219(17) 0.191(9) -0.117(13) -0.003(7) -0.045(10)
C500 0.164(16) 0.25(2) 0.30(3) -0.07(2) -0.006(18) 0.027(16)
O600 0.155(7) 0.219(17) 0.191(9) -0.117(13) -0.003(7) -0.045(10)
C600 0.164(16) 0.25(2) 0.30(3) -0.07(2) -0.006(18) 0.027(16)
C700 0.115(15) 0.058(10) 0.086(11) 0.024(8) 0.034(10) 0.037(10)
O700 0.181(13) 0.075(7) 0.092(8) -0.001(7) 0.029(9) 0.001(8)
O800 0.23(2) 0.163(19) 0.91(7) 0.23(3) 0.36(4) 0.124(18)
C800 0.042(6) 0.036(6) 0.059(7) 0.005(5) 0.009(5) 0.005(5)

_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 N22 1.919(3) . ?
Fe1 N42 1.925(3) . ?
Fe1 N2 1.935(3) . ?
Fe1 N21 1.964(3) . ?
Fe1 N1 1.978(3) . ?
Fe1 N41 1.985(3) . ?
N1 C1 1.344(5) . ?
N1 C5 1.366(5) . ?
N2 C6 1.324(4) . ?
N2 N3 1.370(4) . ?
N3 C7 1.297(5) . ?
N4 C12 1.327(5) . ?
N4 C8 1.345(5) . ?
S1 C6 1.701(4) . ?
S1 C7 1.730(4) . ?
C1 C2 1.384(5) . ?
C2 C3 1.367(6) . ?
C3 C4 1.379(6) . ?
C4 C5 1.386(5) . ?
C5 C6 1.448(5) . ?
C7 C8 1.460(5) . ?
C8 C9 1.385(5) . ?
C9 C10 1.392(6) . ?
C10 C11 1.389(6) . ?
C11 C12 1.377(6) . ?
N21 C21 1.337(5) . ?
N21 C25 1.365(5) . ?
N22 C26 1.322(5) . ?
N22 N23 1.365(4) . ?
N23 C27 1.299(5) . ?
N24 C32 1.341(5) . ?
N24 C28 1.347(5) . ?
S21 C26 1.703(4) . ?
S21 C27 1.726(4) . ?
C21 C22 1.381(5) . ?
C22 C23 1.366(6) . ?
C23 C24 1.387(6) . ?
C24 C25 1.384(5) . ?
C25 C26 1.458(5) . ?
C27 C28 1.471(6) . ?
C28 C29 1.369(6) . ?
C29 C30 1.380(6) . ?
C30 C31 1.364(7) . ?
C31 C32 1.370(7) . ?
N41 C41 1.335(4) . ?
N41 C45 1.364(5) . ?
N42 C46 1.319(5) . ?
N42 N43 1.370(4) . ?
N43 C47 1.301(5) . ?
N44 C52 1.337(5) . ?
N44 C48 1.342(5) . ?
S41 C46 1.694(4) . ?
S41 C47 1.739(4) . ?
C41 C42 1.378(5) . ?
C42 C43 1.367(5) . ?
C43 C44 1.391(5) . ?
C44 C45 1.369(5) . ?
C45 C46 1.463(5) . ?
C47 C48 1.461(5) . ?
C48 C49 1.383(5) . ?
C49 C50 1.384(5) . ?
C50 C51 1.383(6) . ?
C51 C52 1.387(5) . ?
B100 C104 1.561(8) . ?
B100 C102 1.566(7) . ?
B100 C103 1.602(7) . ?
B100 C101 1.605(8) . ?
C101 N101 1.158(7) . ?
C102 N102 1.144(6) . ?
C103 N103 1.132(5) . ?
C104 N104 1.142(7) . ?
B200 C201 1.586(8) . ?
B200 C203 1.600(7) . ?
B200 C204 1.601(6) . ?
B200 C202 1.601(7) . ?
C201 N201 1.130(6) . ?
C202 N202 1.143(5) . ?
C203 N203 1.145(5) . ?
C204 N204 1.140(5) . ?
O300 C300 1.4298(10) . ?
O400 C400 1.4298(10) . ?
O500 C500 1.4303(10) . ?
O600 C600 1.4299(10) . ?
C700 O700 1.4299(10) . ?
O800 C800 1.4302(10) . ?

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
N22 Fe1 N42 93.86(13) . . ?
N22 Fe1 N2 172.65(13) . . ?
N42 Fe1 N2 90.03(13) . . ?
N22 Fe1 N21 80.82(13) . . ?
N42 Fe1 N21 172.38(12) . . ?
N2 Fe1 N21 95.87(13) . . ?
N22 Fe1 N1 92.44(13) . . ?
N42 Fe1 N1 93.11(12) . . ?
N2 Fe1 N1 81.11(13) . . ?
N21 Fe1 N1 92.57(12) . . ?
N22 Fe1 N41 93.72(13) . . ?
N42 Fe1 N41 80.98(12) . . ?
N2 Fe1 N41 93.05(13) . . ?
N21 Fe1 N41 93.86(12) . . ?
N1 Fe1 N41 171.73(13) . . ?
C1 N1 C5 116.3(3) . . ?
C1 N1 Fe1 129.0(3) . . ?
C5 N1 Fe1 114.7(2) . . ?
C6 N2 N3 113.4(3) . . ?
C6 N2 Fe1 115.7(3) . . ?
N3 N2 Fe1 130.5(2) . . ?
C7 N3 N2 110.6(3) . . ?
C12 N4 C8 116.9(3) . . ?
C6 S1 C7 86.58(18) . . ?
N1 C1 C2 123.4(4) . . ?
C3 C2 C1 119.2(4) . . ?
C2 C3 C4 119.5(4) . . ?
C3 C4 C5 118.4(4) . . ?
N1 C5 C4 123.3(4) . . ?
N1 C5 C6 112.2(3) . . ?
C4 C5 C6 124.5(4) . . ?
N2 C6 C5 115.9(3) . . ?
N2 C6 S1 113.8(3) . . ?
C5 C6 S1 130.3(3) . . ?
N3 C7 C8 125.3(3) . . ?
N3 C7 S1 115.6(3) . . ?
C8 C7 S1 119.1(3) . . ?
N4 C8 C9 124.1(4) . . ?
N4 C8 C7 113.7(3) . . ?
C9 C8 C7 122.2(3) . . ?
C8 C9 C10 117.5(4) . . ?
C11 C10 C9 118.9(4) . . ?
C12 C11 C10 118.7(4) . . ?
N4 C12 C11 123.8(4) . . ?
C21 N21 C25 117.4(3) . . ?
C21 N21 Fe1 127.0(3) . . ?
C25 N21 Fe1 115.5(2) . . ?
C26 N22 N23 113.6(3) . . ?
C26 N22 Fe1 116.8(3) . . ?
N23 N22 Fe1 129.5(3) . . ?
C27 N23 N22 110.9(3) . . ?
C32 N24 C28 116.2(4) . . ?
C26 S21 C27 86.83(19) . . ?
N21 C21 C22 122.5(4) . . ?
C23 C22 C21 119.9(4) . . ?
C22 C23 C24 118.9(4) . . ?
C25 C24 C23 118.5(4) . . ?
N21 C25 C24 122.6(4) . . ?
N21 C25 C26 111.4(3) . . ?
C24 C25 C26 126.0(4) . . ?
N22 C26 C25 115.1(4) . . ?
N22 C26 S21 113.5(3) . . ?
C25 C26 S21 131.4(3) . . ?
N23 C27 C28 122.7(4) . . ?
N23 C27 S21 115.3(3) . . ?
C28 C27 S21 122.0(3) . . ?
N24 C28 C29 123.7(4) . . ?
N24 C28 C27 114.5(4) . . ?
C29 C28 C27 121.8(4) . . ?
C28 C29 C30 118.3(4) . . ?
C31 C30 C29 119.3(5) . . ?
C30 C31 C32 118.8(5) . . ?
N24 C32 C31 123.7(4) . . ?
C41 N41 C45 117.1(3) . . ?
C41 N41 Fe1 127.8(3) . . ?
C45 N41 Fe1 115.0(2) . . ?
C46 N42 N43 113.7(3) . . ?
C46 N42 Fe1 116.6(2) . . ?
N43 N42 Fe1 129.6(2) . . ?
C47 N43 N42 110.5(3) . . ?
C52 N44 C48 116.8(3) . . ?
C46 S41 C47 86.64(18) . . ?
N41 C41 C42 122.9(4) . . ?
C43 C42 C41 119.4(4) . . ?
C42 C43 C44 118.9(4) . . ?
C45 C44 C43 118.5(4) . . ?
N41 C45 C44 123.0(3) . . ?
N41 C45 C46 111.7(3) . . ?
C44 C45 C46 125.3(4) . . ?
N42 C46 C45 115.7(3) . . ?
N42 C46 S41 114.0(3) . . ?
C45 C46 S41 130.3(3) . . ?
N43 C47 C48 125.1(3) . . ?
N43 C47 S41 115.2(3) . . ?
C48 C47 S41 119.7(3) . . ?
N44 C48 C49 124.4(3) . . ?
N44 C48 C47 114.4(3) . . ?
C49 C48 C47 121.2(4) . . ?
C48 C49 C50 117.7(4) . . ?
C51 C50 C49 119.1(4) . . ?
C50 C51 C52 118.8(4) . . ?
N44 C52 C51 123.1(4) . . ?
C104 B100 C102 108.4(5) . . ?
C104 B100 C103 109.5(4) . . ?
C102 B100 C103 110.1(4) . . ?
C104 B100 C101 111.3(5) . . ?
C102 B100 C101 108.1(4) . . ?
C103 B100 C101 109.3(4) . . ?
N101 C101 B100 178.4(6) . . ?
N102 C102 B100 178.6(5) . . ?
N103 C103 B100 176.3(5) . . ?
N104 C104 B100 177.1(9) . . ?
C201 B200 C203 108.9(4) . . ?
C201 B200 C204 108.8(4) . . ?
C203 B200 C204 111.9(4) . . ?
C201 B200 C202 111.2(4) . . ?
C203 B200 C202 108.5(4) . . ?
C204 B200 C202 107.6(4) . . ?
N201 C201 B200 178.2(5) . . ?
N202 C202 B200 177.3(5) . . ?
N203 C203 B200 177.3(4) . . ?
N204 C204 B200 176.1(5) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N22 Fe1 N1 C1 2.3(3) . . . . ?
N42 Fe1 N1 C1 -91.7(3) . . . . ?
N2 Fe1 N1 C1 178.7(3) . . . . ?
N21 Fe1 N1 C1 83.2(3) . . . . ?
N22 Fe1 N1 C5 -179.9(3) . . . . ?
N42 Fe1 N1 C5 86.1(3) . . . . ?
N2 Fe1 N1 C5 -3.4(2) . . . . ?
N21 Fe1 N1 C5 -99.0(3) . . . . ?
N42 Fe1 N2 C6 -87.9(3) . . . . ?
N21 Fe1 N2 C6 96.9(3) . . . . ?
N1 Fe1 N2 C6 5.2(3) . . . . ?
N41 Fe1 N2 C6 -168.9(3) . . . . ?
N42 Fe1 N2 N3 84.4(3) . . . . ?
N21 Fe1 N2 N3 -90.7(3) . . . . ?
N1 Fe1 N2 N3 177.6(3) . . . . ?
N41 Fe1 N2 N3 3.5(3) . . . . ?
C6 N2 N3 C7 -0.8(4) . . . . ?
Fe1 N2 N3 C7 -173.3(3) . . . . ?
C5 N1 C1 C2 -0.9(5) . . . . ?
Fe1 N1 C1 C2 176.9(3) . . . . ?
N1 C1 C2 C3 1.6(6) . . . . ?
C1 C2 C3 C4 -1.7(6) . . . . ?
C2 C3 C4 C5 1.1(6) . . . . ?
C1 N1 C5 C4 0.3(5) . . . . ?
Fe1 N1 C5 C4 -177.9(3) . . . . ?
C1 N1 C5 C6 179.3(3) . . . . ?
Fe1 N1 C5 C6 1.2(4) . . . . ?
C3 C4 C5 N1 -0.4(6) . . . . ?
C3 C4 C5 C6 -179.4(4) . . . . ?
N3 N2 C6 C5 -179.8(3) . . . . ?
Fe1 N2 C6 C5 -6.1(4) . . . . ?
N3 N2 C6 S1 0.0(4) . . . . ?
Fe1 N2 C6 S1 173.67(17) . . . . ?
N1 C5 C6 N2 3.1(5) . . . . ?
C4 C5 C6 N2 -177.8(3) . . . . ?
N1 C5 C6 S1 -176.6(3) . . . . ?
C4 C5 C6 S1 2.4(6) . . . . ?
C7 S1 C6 N2 0.6(3) . . . . ?
C7 S1 C6 C5 -179.7(4) . . . . ?
N2 N3 C7 C8 179.0(3) . . . . ?
N2 N3 C7 S1 1.3(4) . . . . ?
C6 S1 C7 N3 -1.1(3) . . . . ?
C6 S1 C7 C8 -178.9(3) . . . . ?
C12 N4 C8 C9 -0.5(6) . . . . ?
C12 N4 C8 C7 177.4(4) . . . . ?
N3 C7 C8 N4 178.7(3) . . . . ?
S1 C7 C8 N4 -3.7(5) . . . . ?
N3 C7 C8 C9 -3.3(6) . . . . ?
S1 C7 C8 C9 174.3(3) . . . . ?
N4 C8 C9 C10 0.8(6) . . . . ?
C7 C8 C9 C10 -176.9(4) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C9 C10 C11 C12 -0.6(7) . . . . ?
C8 N4 C12 C11 -0.5(6) . . . . ?
C10 C11 C12 N4 1.0(7) . . . . ?
N22 Fe1 N21 C21 -176.0(3) . . . . ?
N2 Fe1 N21 C21 10.6(3) . . . . ?
N1 Fe1 N21 C21 92.0(3) . . . . ?
N41 Fe1 N21 C21 -82.8(3) . . . . ?
N22 Fe1 N21 C25 5.3(3) . . . . ?
N2 Fe1 N21 C25 -168.1(2) . . . . ?
N1 Fe1 N21 C25 -86.7(3) . . . . ?
N41 Fe1 N21 C25 98.5(3) . . . . ?
N42 Fe1 N22 C26 -178.5(3) . . . . ?
N21 Fe1 N22 C26 -4.0(3) . . . . ?
N1 Fe1 N22 C26 88.2(3) . . . . ?
N41 Fe1 N22 C26 -97.3(3) . . . . ?
N42 Fe1 N22 N23 4.6(3) . . . . ?
N21 Fe1 N22 N23 179.1(3) . . . . ?
N1 Fe1 N22 N23 -88.7(3) . . . . ?
N41 Fe1 N22 N23 85.8(3) . . . . ?
C26 N22 N23 C27 -0.1(4) . . . . ?
Fe1 N22 N23 C27 176.9(3) . . . . ?
C25 N21 C21 C22 1.0(5) . . . . ?
Fe1 N21 C21 C22 -177.7(3) . . . . ?
N21 C21 C22 C23 1.0(6) . . . . ?
C21 C22 C23 C24 -1.4(6) . . . . ?
C22 C23 C24 C25 -0.1(6) . . . . ?
C21 N21 C25 C24 -2.5(5) . . . . ?
Fe1 N21 C25 C24 176.3(3) . . . . ?
C21 N21 C25 C26 175.6(3) . . . . ?
Fe1 N21 C25 C26 -5.5(4) . . . . ?
C23 C24 C25 N21 2.1(6) . . . . ?
C23 C24 C25 C26 -175.8(4) . . . . ?
N23 N22 C26 C25 179.5(3) . . . . ?
Fe1 N22 C26 C25 2.1(4) . . . . ?
N23 N22 C26 S21 -0.2(4) . . . . ?
Fe1 N22 C26 S21 -177.55(17) . . . . ?
N21 C25 C26 N22 2.3(4) . . . . ?
C24 C25 C26 N22 -179.6(4) . . . . ?
N21 C25 C26 S21 -178.1(3) . . . . ?
C24 C25 C26 S21 0.0(6) . . . . ?
C27 S21 C26 N22 0.3(3) . . . . ?
C27 S21 C26 C25 -179.3(4) . . . . ?
N22 N23 C27 C28 178.2(3) . . . . ?
N22 N23 C27 S21 0.3(4) . . . . ?
C26 S21 C27 N23 -0.3(3) . . . . ?
C26 S21 C27 C28 -178.3(3) . . . . ?
C32 N24 C28 C29 -2.2(6) . . . . ?
C32 N24 C28 C27 176.4(3) . . . . ?
N23 C27 C28 N24 -173.0(3) . . . . ?
S21 C27 C28 N24 4.8(5) . . . . ?
N23 C27 C28 C29 5.7(6) . . . . ?
S21 C27 C28 C29 -176.6(3) . . . . ?
N24 C28 C29 C30 1.8(7) . . . . ?
C27 C28 C29 C30 -176.7(4) . . . . ?
C28 C29 C30 C31 -0.7(7) . . . . ?
C29 C30 C31 C32 0.0(7) . . . . ?
C28 N24 C32 C31 1.6(6) . . . . ?
C30 C31 C32 N24 -0.5(7) . . . . ?
N22 Fe1 N41 C41 89.1(3) . . . . ?
N42 Fe1 N41 C41 -177.5(3) . . . . ?
N2 Fe1 N41 C41 -88.0(3) . . . . ?
N21 Fe1 N41 C41 8.1(3) . . . . ?
N22 Fe1 N41 C45 -92.9(3) . . . . ?
N42 Fe1 N41 C45 0.4(3) . . . . ?
N2 Fe1 N41 C45 89.9(3) . . . . ?
N21 Fe1 N41 C45 -174.0(3) . . . . ?
N22 Fe1 N42 C46 92.7(3) . . . . ?
N2 Fe1 N42 C46 -93.5(3) . . . . ?
N1 Fe1 N42 C46 -174.6(3) . . . . ?
N41 Fe1 N42 C46 -0.5(3) . . . . ?
N22 Fe1 N42 N43 -89.8(3) . . . . ?
N2 Fe1 N42 N43 84.0(3) . . . . ?
N1 Fe1 N42 N43 2.9(3) . . . . ?
N41 Fe1 N42 N43 177.1(3) . . . . ?
C46 N42 N43 C47 -0.3(4) . . . . ?
Fe1 N42 N43 C47 -177.9(3) . . . . ?
C45 N41 C41 C42 0.4(6) . . . . ?
Fe1 N41 C41 C42 178.3(3) . . . . ?
N41 C41 C42 C43 -0.1(6) . . . . ?
C41 C42 C43 C44 0.1(6) . . . . ?
C42 C43 C44 C45 -0.5(6) . . . . ?
C41 N41 C45 C44 -0.8(5) . . . . ?
Fe1 N41 C45 C44 -179.0(3) . . . . ?
C41 N41 C45 C46 177.9(3) . . . . ?
Fe1 N41 C45 C46 -0.3(4) . . . . ?
C43 C44 C45 N41 0.9(6) . . . . ?
C43 C44 C45 C46 -177.7(4) . . . . ?
N43 N42 C46 C45 -177.5(3) . . . . ?
Fe1 N42 C46 C45 0.4(4) . . . . ?
N43 N42 C46 S41 0.6(4) . . . . ?
Fe1 N42 C46 S41 178.53(17) . . . . ?
N41 C45 C46 N42 -0.1(5) . . . . ?
C44 C45 C46 N42 178.6(4) . . . . ?
N41 C45 C46 S41 -177.8(3) . . . . ?
C44 C45 C46 S41 0.9(6) . . . . ?
C47 S41 C46 N42 -0.5(3) . . . . ?
C47 S41 C46 C45 177.2(4) . . . . ?
N42 N43 C47 C48 178.6(3) . . . . ?
N42 N43 C47 S41 -0.1(4) . . . . ?
C46 S41 C47 N43 0.4(3) . . . . ?
C46 S41 C47 C48 -178.4(3) . . . . ?
C52 N44 C48 C49 -1.0(6) . . . . ?
C52 N44 C48 C47 178.4(3) . . . . ?
N43 C47 C48 N44 -174.7(4) . . . . ?
S41 C47 C48 N44 4.0(5) . . . . ?
N43 C47 C48 C49 4.8(6) . . . . ?
S41 C47 C48 C49 -176.6(3) . . . . ?
N44 C48 C49 C50 0.3(6) . . . . ?
C47 C48 C49 C50 -179.1(4) . . . . ?
C48 C49 C50 C51 0.5(6) . . . . ?
C49 C50 C51 C52 -0.6(6) . . . . ?
C48 N44 C52 C51 0.9(6) . . . . ?
C50 C51 C52 N44 -0.1(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        25.32
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.528
_refine_diff_density_rms         0.077

# Attachment '5_dpk_vib.cif'

data_dpk_vib
_database_code_depnum_ccdc_archive 'CCDC 833739'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
2(C36 H24 N12 S3 Fe), 4(C F3 O3 S), 2.5 (C H2 Cl2), (H2 O)
;
_chemical_formula_sum            'C78.50 H55 Cl5 F12 Fe2 N24 O13 S10'
_chemical_formula_weight         2380.02

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'
F F 0.0171 0.0103 '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           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   12.0592(3)
_cell_length_b                   14.1817(3)
_cell_length_c                   14.9586(3)
_cell_angle_alpha                87.8630(10)
_cell_angle_beta                 84.6480(10)
_cell_angle_gamma                72.4950(10)
_cell_volume                     2429.00(9)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7077
_cell_measurement_theta_min      2.29
_cell_measurement_theta_max      28.41

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1203
_exptl_absorpt_coefficient_mu    0.747
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8711
_exptl_absorpt_correction_T_max  0.9496
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            32789
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_sigmaI/netI    0.0574
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.78
_diffrn_reflns_theta_max         28.80
_reflns_number_total             12529
_reflns_number_gt                9097
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0514P)^2^+2.3240P] where P=(Fo^2^+2Fc^2^)/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         12529
_refine_ls_number_parameters     727
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.0770
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1258
_refine_ls_wR_factor_gt          0.1140
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.045
_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 0.65643(3) 0.73915(3) 0.24764(2) 0.01571(9) Uani 1 1 d . . .
N1 N 0.53847(18) 0.83797(16) 0.32430(14) 0.0177(4) Uani 1 1 d . . .
N2 N 0.65016(19) 0.65833(16) 0.35278(14) 0.0175(4) Uani 1 1 d . . .
N3 N 0.70101(19) 0.55897(17) 0.36421(14) 0.0200(5) Uani 1 1 d . . .
N4 N 0.6808(2) 0.41650(19) 0.56432(16) 0.0285(6) Uani 1 1 d . . .
S1 S 0.57488(6) 0.62369(5) 0.51085(4) 0.02427(16) Uani 1 1 d . . .
C1 C 0.4837(2) 0.9324(2) 0.30452(19) 0.0223(6) Uani 1 1 d . . .
H1 H 0.4948 0.9558 0.2450 0.027 Uiso 1 1 calc R . .
C2 C 0.4116(2) 0.9974(2) 0.36697(19) 0.0256(6) Uani 1 1 d . . .
H2 H 0.3752 1.0641 0.3505 0.031 Uiso 1 1 calc R . .
C3 C 0.3929(3) 0.9648(2) 0.45332(19) 0.0263(6) Uani 1 1 d . . .
H3 H 0.3431 1.0084 0.4969 0.032 Uiso 1 1 calc R . .
C4 C 0.4477(2) 0.8676(2) 0.47557(18) 0.0239(6) Uani 1 1 d . . .
H4 H 0.4363 0.8434 0.5347 0.029 Uiso 1 1 calc R . .
C5 C 0.5190(2) 0.8063(2) 0.41058(17) 0.0190(5) Uani 1 1 d . . .
C6 C 0.5817(2) 0.7024(2) 0.42216(16) 0.0193(5) Uani 1 1 d . . .
C7 C 0.6678(2) 0.5307(2) 0.44376(17) 0.0216(6) Uani 1 1 d . . .
C8 C 0.7020(2) 0.4277(2) 0.47520(18) 0.0236(6) Uani 1 1 d . . .
C9 C 0.7464(3) 0.3502(2) 0.4162(2) 0.0331(7) Uani 1 1 d . . .
H9 H 0.7585 0.3620 0.3537 0.040 Uiso 1 1 calc R . .
C10 C 0.7729(3) 0.2548(2) 0.4507(2) 0.0372(8) Uani 1 1 d . . .
H10 H 0.8033 0.1995 0.4121 0.045 Uiso 1 1 calc R . .
C11 C 0.7542(3) 0.2416(2) 0.5421(2) 0.0318(7) Uani 1 1 d . . .
H11 H 0.7726 0.1770 0.5676 0.038 Uiso 1 1 calc R . .
C12 C 0.7084(3) 0.3234(2) 0.5962(2) 0.0322(7) Uani 1 1 d . . .
H12 H 0.6960 0.3133 0.6590 0.039 Uiso 1 1 calc R . .
N21 N 0.64102(19) 0.82236(16) 0.13697(14) 0.0174(4) Uani 1 1 d . . .
N22 N 0.54843(19) 0.68918(16) 0.19171(14) 0.0176(4) Uani 1 1 d . . .
N23 N 0.50040(19) 0.61630(17) 0.22034(14) 0.0193(5) Uani 1 1 d . . .
N24 N 0.3448(2) 0.50085(18) 0.08823(15) 0.0227(5) Uani 1 1 d . . .
S11 S 0.45263(6) 0.65795(5) 0.05662(4) 0.02016(14) Uani 1 1 d . . .
C21 C 0.6859(2) 0.8973(2) 0.11492(18) 0.0208(5) Uani 1 1 d . . .
H21 H 0.7256 0.9190 0.1581 0.025 Uiso 1 1 calc R . .
C22 C 0.6764(2) 0.9439(2) 0.03185(18) 0.0230(6) Uani 1 1 d . . .
H22 H 0.7085 0.9968 0.0189 0.028 Uiso 1 1 calc R . .
C23 C 0.6197(3) 0.9127(2) -0.03235(18) 0.0248(6) Uani 1 1 d . . .
H23 H 0.6148 0.9426 -0.0904 0.030 Uiso 1 1 calc R . .
C24 C 0.5705(2) 0.8380(2) -0.01090(17) 0.0213(6) Uani 1 1 d . . .
H24 H 0.5298 0.8162 -0.0533 0.026 Uiso 1 1 calc R . .
C25 C 0.5817(2) 0.79496(19) 0.07430(16) 0.0178(5) Uani 1 1 d . . .
C26 C 0.5304(2) 0.71917(19) 0.10837(16) 0.0173(5) Uani 1 1 d . . .
C27 C 0.4482(2) 0.5921(2) 0.15607(17) 0.0196(5) Uani 1 1 d . . .
C28 C 0.3903(2) 0.5148(2) 0.16354(17) 0.0201(5) Uani 1 1 d . . .
C29 C 0.3866(3) 0.4600(2) 0.2416(2) 0.0304(7) Uani 1 1 d . . .
H29 H 0.4197 0.4727 0.2934 0.037 Uiso 1 1 calc R . .
C30 C 0.3329(3) 0.3860(2) 0.2419(2) 0.0332(7) Uani 1 1 d . . .
H30 H 0.3292 0.3465 0.2942 0.040 Uiso 1 1 calc R . .
C31 C 0.2851(3) 0.3705(2) 0.1654(2) 0.0267(6) Uani 1 1 d . . .
H31 H 0.2475 0.3207 0.1640 0.032 Uiso 1 1 calc R . .
C32 C 0.2934(2) 0.4293(2) 0.09083(19) 0.0242(6) Uani 1 1 d . . .
H32 H 0.2606 0.4182 0.0383 0.029 Uiso 1 1 calc R . .
N41 N 0.78733(19) 0.77990(16) 0.28908(13) 0.0173(4) Uani 1 1 d . . .
N42 N 0.78629(18) 0.63687(16) 0.19151(13) 0.0160(4) Uani 1 1 d . . .
N43 N 0.78804(19) 0.55766(16) 0.14078(14) 0.0176(4) Uani 1 1 d . . .
N44 N 1.0442(2) 0.36573(17) 0.05993(15) 0.0229(5) Uani 1 1 d . . .
S21 S 1.00132(6) 0.53794(5) 0.16966(4) 0.02124(14) Uani 1 1 d . . .
C41 C 0.7805(2) 0.8593(2) 0.33757(17) 0.0217(6) Uani 1 1 d . . .
H41 H 0.7056 0.9025 0.3563 0.026 Uiso 1 1 calc R . .
C42 C 0.8786(3) 0.8808(2) 0.36141(19) 0.0260(6) Uani 1 1 d . . .
H42 H 0.8705 0.9382 0.3953 0.031 Uiso 1 1 calc R . .
C43 C 0.9876(3) 0.8186(2) 0.33571(19) 0.0266(6) Uani 1 1 d . . .
H43 H 1.0555 0.8322 0.3518 0.032 Uiso 1 1 calc R . .
C44 C 0.9970(2) 0.7356(2) 0.28603(19) 0.0244(6) Uani 1 1 d . . .
H44 H 1.0712 0.6914 0.2672 0.029 Uiso 1 1 calc R . .
C45 C 0.8953(2) 0.71855(19) 0.26447(16) 0.0183(5) Uani 1 1 d . . .
C46 C 0.8910(2) 0.6364(2) 0.21121(17) 0.0188(5) Uani 1 1 d . . .
C47 C 0.8943(2) 0.4999(2) 0.12464(16) 0.0188(5) Uani 1 1 d . . .
C48 C 0.9280(2) 0.4090(2) 0.07246(16) 0.0185(5) Uani 1 1 d . . .
C49 C 0.8463(2) 0.3716(2) 0.03916(18) 0.0224(6) Uani 1 1 d . . .
H49 H 0.7651 0.4041 0.0503 0.027 Uiso 1 1 calc R . .
C50 C 0.8862(3) 0.2859(2) -0.01072(19) 0.0258(6) Uani 1 1 d . . .
H50 H 0.8329 0.2589 -0.0358 0.031 Uiso 1 1 calc R . .
C51 C 1.0051(3) 0.2402(2) -0.02340(19) 0.0258(6) Uani 1 1 d . . .
H51 H 1.0347 0.1806 -0.0565 0.031 Uiso 1 1 calc R . .
C52 C 1.0804(3) 0.2824(2) 0.01284(19) 0.0263(6) Uani 1 1 d . . .
H52 H 1.1619 0.2503 0.0037 0.032 Uiso 1 1 calc R . .
S60 S 0.77502(6) 0.10685(5) -0.19835(5) 0.02391(15) Uani 1 1 d . . .
O61 O 0.8041(2) 0.06796(16) -0.28831(14) 0.0343(5) Uani 1 1 d . . .
O62 O 0.67488(19) 0.08757(17) -0.15064(15) 0.0350(5) Uani 1 1 d . . .
O63 O 0.78177(18) 0.20603(15) -0.19012(14) 0.0289(5) Uani 1 1 d . . .
C60 C 0.8953(3) 0.0315(2) -0.1376(2) 0.0317(7) Uani 1 1 d . . .
F61 F 0.99816(16) 0.03965(16) -0.17261(14) 0.0475(5) Uani 1 1 d . . .
F62 F 0.9005(2) -0.06393(14) -0.13768(14) 0.0494(5) Uani 1 1 d D . .
F63 F 0.88362(17) 0.05826(15) -0.05167(12) 0.0383(5) Uani 1 1 d . . .
S70 S 0.59592(7) 1.15550(6) 0.26368(5) 0.02730(16) Uani 1 1 d . . .
O71 O 0.6740(2) 1.07079(17) 0.30311(16) 0.0432(6) Uani 1 1 d . . .
O72 O 0.5451(2) 1.23598(17) 0.32441(14) 0.0409(6) Uani 1 1 d . . .
O73 O 0.5175(2) 1.13419(18) 0.20619(14) 0.0403(6) Uani 1 1 d . . .
C70 C 0.6927(3) 1.2030(3) 0.1851(2) 0.0394(8) Uani 1 1 d . . .
F71 F 0.7463(2) 1.1373(2) 0.12268(15) 0.0707(8) Uani 1 1 d . . .
F72 F 0.6321(2) 1.28391(18) 0.14297(14) 0.0601(7) Uani 1 1 d . . .
F73 F 0.7738(2) 1.22598(18) 0.22557(14) 0.0546(6) Uani 1 1 d . . .
Cl81 Cl -0.1127(5) 0.6279(4) 0.4920(2) 0.159(2) Uani 0.50 1 d PD . .
C81 C -0.0404(12) 0.4973(14) 0.4539(17) 0.087(4) Uani 0.25 1 d PD A 1
H81A H -0.0318 0.4512 0.5059 0.104 Uiso 0.25 1 calc PR A 1
H81B H -0.0875 0.4780 0.4112 0.104 Uiso 0.25 1 calc PR A 1
Cl82 Cl 0.1043(3) 0.4944(3) 0.3988(3) 0.0591(11) Uani 0.25 1 d PD . 1
C83 C -0.0028(17) 0.5056(10) 0.4479(15) 0.087(4) Uani 0.25 1 d PD A 2
H83A H -0.0248 0.4857 0.3910 0.104 Uiso 0.25 1 calc PR A 2
H83B H 0.0775 0.5108 0.4387 0.104 Uiso 0.25 1 calc PR A 2
Cl83 Cl -0.0169(4) 0.4153(3) 0.5434(4) 0.0790(16) Uani 0.25 1 d PD . 2
C85 C 0.895(2) -0.1244(19) -0.3640(13) 0.087(4) Uani 0.25 1 d PD . 1
H85A H 0.9509 -0.1654 -0.3232 0.104 Uiso 0.25 1 calc PR . 1
H85B H 0.8307 -0.0791 -0.3262 0.104 Uiso 0.25 1 calc PR . 1
Cl85 Cl 0.9605(10) -0.0586(11) -0.4259(8) 0.104(4) Uani 0.25 1 d PD . 1
Cl86 Cl 0.8427(8) -0.1951(5) -0.4146(4) 0.111(3) Uani 0.25 1 d PD . 1
C87 C 0.865(2) -0.210(2) -0.3274(18) 0.087(4) Uani 0.25 1 d PD . 2
H87A H 0.9057 -0.1588 -0.3261 0.104 Uiso 0.25 1 calc PR . 2
H87B H 0.8352 -0.2051 -0.3873 0.104 Uiso 0.25 1 calc PR . 2
Cl87 Cl 0.9694(19) -0.321(2) -0.323(2) 0.450(16) Uani 0.25 1 d PD . 2
Cl88 Cl 0.7503(17) -0.1764(15) -0.2539(14) 0.450(16) Uani 0.25 1 d PD . 2
C89 C 0.911(3) -0.154(2) -0.4101(14) 0.087(4) Uani 0.25 1 d PD . .
H89A H 0.9710 -0.2065 -0.4448 0.104 Uiso 0.25 1 calc PR . .
H89B H 0.8359 -0.1492 -0.4352 0.104 Uiso 0.25 1 calc PR . .
Cl89 Cl 0.9396(18) -0.0488(13) -0.4387(11) 0.209(10) Uani 0.25 1 d PD . .
Cl90 Cl 0.899(2) -0.2022(11) -0.3050(10) 0.237(10) Uani 0.25 1 d PD . .
O90 O -0.2173(9) 0.7543(8) 0.5576(6) 0.042(2) Uani 0.25 1 d P . 1
H90A H -0.2863 0.7702 0.5774 0.050 Uiso 0.25 1 d P B 1
H90B H -0.1744 0.7604 0.5974 0.050 Uiso 0.25 1 d P C 1
O92 O 0.9728(12) -0.2421(12) -0.2856(8) 0.071(6) Uani 0.25 1 d P . 2
H92A H 0.9422 -0.2404 -0.2591 0.085 Uiso 0.25 1 d P D 2
H92B H 1.0084 -0.1889 -0.2906 0.085 Uiso 0.25 1 d P E 2

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01501(18) 0.0184(2) 0.01395(17) 0.00079(14) -0.00075(13) -0.00566(15)
N1 0.0154(11) 0.0215(12) 0.0178(10) -0.0007(9) -0.0009(8) -0.0079(9)
N2 0.0159(11) 0.0211(12) 0.0174(10) 0.0016(9) -0.0038(8) -0.0078(9)
N3 0.0200(12) 0.0196(12) 0.0206(11) 0.0032(9) -0.0034(9) -0.0060(10)
N4 0.0306(14) 0.0333(14) 0.0224(12) 0.0082(10) -0.0027(10) -0.0117(12)
S1 0.0279(4) 0.0283(4) 0.0159(3) 0.0033(3) 0.0015(3) -0.0088(3)
C1 0.0189(13) 0.0241(15) 0.0257(13) 0.0021(11) -0.0046(11) -0.0085(12)
C2 0.0220(14) 0.0221(15) 0.0317(15) -0.0045(12) -0.0021(12) -0.0046(12)
C3 0.0230(15) 0.0285(16) 0.0272(14) -0.0097(12) 0.0016(12) -0.0071(13)
C4 0.0253(15) 0.0317(16) 0.0174(12) -0.0047(11) -0.0007(11) -0.0122(13)
C5 0.0187(13) 0.0237(14) 0.0177(12) 0.0006(10) -0.0021(10) -0.0107(11)
C6 0.0200(13) 0.0250(14) 0.0148(11) 0.0006(10) -0.0020(10) -0.0097(11)
C7 0.0214(14) 0.0261(15) 0.0188(12) 0.0036(11) -0.0026(10) -0.0096(12)
C8 0.0229(14) 0.0274(15) 0.0231(13) 0.0061(11) -0.0049(11) -0.0115(12)
C9 0.0430(19) 0.0301(17) 0.0272(15) 0.0056(13) -0.0049(14) -0.0124(15)
C10 0.049(2) 0.0266(17) 0.0386(17) 0.0022(14) -0.0108(16) -0.0134(16)
C11 0.0307(17) 0.0297(17) 0.0394(17) 0.0144(14) -0.0136(14) -0.0143(14)
C12 0.0308(17) 0.0380(19) 0.0295(15) 0.0158(14) -0.0069(13) -0.0135(15)
N21 0.0165(11) 0.0190(11) 0.0154(10) -0.0004(8) 0.0002(8) -0.0039(9)
N22 0.0168(11) 0.0191(11) 0.0159(10) 0.0017(8) 0.0006(8) -0.0048(9)
N23 0.0186(11) 0.0216(12) 0.0198(10) 0.0020(9) -0.0021(9) -0.0091(10)
N24 0.0218(12) 0.0266(13) 0.0209(11) -0.0003(9) -0.0026(9) -0.0089(10)
S11 0.0204(3) 0.0251(4) 0.0166(3) 0.0014(3) -0.0036(2) -0.0088(3)
C21 0.0189(13) 0.0212(14) 0.0217(12) -0.0002(10) 0.0019(10) -0.0064(11)
C22 0.0226(14) 0.0213(14) 0.0235(13) 0.0015(11) 0.0032(11) -0.0058(12)
C23 0.0277(15) 0.0248(15) 0.0193(13) 0.0036(11) 0.0004(11) -0.0051(12)
C24 0.0215(14) 0.0252(15) 0.0171(12) 0.0008(10) -0.0040(10) -0.0060(12)
C25 0.0160(12) 0.0168(13) 0.0178(12) 0.0008(10) 0.0007(10) -0.0017(10)
C26 0.0153(12) 0.0194(13) 0.0164(11) 0.0000(10) -0.0003(10) -0.0044(11)
C27 0.0169(13) 0.0213(14) 0.0191(12) 0.0001(10) -0.0004(10) -0.0036(11)
C28 0.0160(13) 0.0216(14) 0.0229(13) -0.0011(11) -0.0023(10) -0.0055(11)
C29 0.0372(18) 0.0346(17) 0.0259(14) 0.0054(13) -0.0112(13) -0.0186(15)
C30 0.0401(19) 0.0351(18) 0.0305(15) 0.0101(13) -0.0075(14) -0.0205(15)
C31 0.0228(15) 0.0246(15) 0.0353(15) -0.0016(12) -0.0028(12) -0.0108(12)
C32 0.0199(14) 0.0295(16) 0.0250(13) -0.0053(12) -0.0009(11) -0.0098(12)
N41 0.0181(11) 0.0193(11) 0.0146(10) 0.0006(8) -0.0015(8) -0.0058(9)
N42 0.0168(11) 0.0179(11) 0.0141(9) 0.0011(8) -0.0016(8) -0.0064(9)
N43 0.0193(11) 0.0185(11) 0.0146(10) -0.0003(8) 0.0000(8) -0.0057(9)
N44 0.0208(12) 0.0219(12) 0.0249(11) -0.0038(9) -0.0008(9) -0.0047(10)
S21 0.0160(3) 0.0227(4) 0.0243(3) -0.0042(3) -0.0010(3) -0.0045(3)
C41 0.0200(14) 0.0237(14) 0.0217(13) -0.0021(11) -0.0004(11) -0.0072(12)
C42 0.0248(15) 0.0274(16) 0.0286(14) -0.0048(12) -0.0020(12) -0.0116(13)
C43 0.0206(14) 0.0321(16) 0.0305(15) -0.0032(12) -0.0047(12) -0.0120(13)
C44 0.0170(13) 0.0267(15) 0.0291(14) -0.0013(12) -0.0003(11) -0.0065(12)
C45 0.0207(13) 0.0191(13) 0.0154(11) 0.0002(10) -0.0007(10) -0.0068(11)
C46 0.0170(13) 0.0221(14) 0.0182(12) 0.0008(10) -0.0012(10) -0.0075(11)
C47 0.0193(13) 0.0212(14) 0.0165(12) 0.0012(10) -0.0001(10) -0.0073(11)
C48 0.0197(13) 0.0190(13) 0.0161(11) 0.0010(10) 0.0005(10) -0.0054(11)
C49 0.0195(14) 0.0241(15) 0.0242(13) 0.0008(11) -0.0018(11) -0.0078(12)
C50 0.0274(15) 0.0245(15) 0.0284(14) -0.0017(12) -0.0019(12) -0.0119(13)
C51 0.0275(15) 0.0217(15) 0.0275(14) -0.0050(11) 0.0003(12) -0.0067(12)
C52 0.0201(14) 0.0253(15) 0.0307(15) -0.0043(12) 0.0001(12) -0.0030(12)
S60 0.0248(4) 0.0246(4) 0.0241(3) 0.0043(3) -0.0036(3) -0.0101(3)
O61 0.0441(14) 0.0347(13) 0.0263(11) -0.0037(9) -0.0044(10) -0.0143(11)
O62 0.0297(12) 0.0407(13) 0.0385(12) 0.0118(10) -0.0030(10) -0.0179(10)
O63 0.0309(12) 0.0238(11) 0.0332(11) 0.0029(9) -0.0013(9) -0.0107(9)
C60 0.0328(17) 0.0315(17) 0.0309(15) 0.0060(13) -0.0038(13) -0.0102(14)
F61 0.0255(10) 0.0610(14) 0.0492(12) 0.0193(10) -0.0023(9) -0.0052(10)
F62 0.0639(15) 0.0251(10) 0.0562(13) 0.0094(9) -0.0134(11) -0.0074(10)
F63 0.0445(11) 0.0477(12) 0.0275(9) 0.0090(8) -0.0113(8) -0.0196(10)
S70 0.0379(4) 0.0257(4) 0.0188(3) 0.0023(3) -0.0022(3) -0.0105(3)
O71 0.0462(15) 0.0295(13) 0.0496(14) 0.0128(11) -0.0086(12) -0.0050(11)
O72 0.0549(16) 0.0371(13) 0.0244(11) -0.0028(10) 0.0012(10) -0.0053(12)
O73 0.0555(16) 0.0516(15) 0.0248(11) 0.0056(10) -0.0083(10) -0.0319(13)
C70 0.056(2) 0.047(2) 0.0244(15) -0.0007(14) -0.0026(15) -0.0282(19)
F71 0.0847(19) 0.092(2) 0.0478(13) -0.0344(13) 0.0324(13) -0.0514(16)
F72 0.0848(18) 0.0684(16) 0.0392(11) 0.0300(11) -0.0155(12) -0.0416(14)
F73 0.0640(15) 0.0748(16) 0.0421(12) 0.0022(11) -0.0083(11) -0.0457(13)
Cl81 0.246(6) 0.212(5) 0.086(2) -0.015(3) 0.013(3) -0.174(5)
C81 0.111(9) 0.109(8) 0.077(6) 0.015(6) -0.038(7) -0.082(7)
Cl82 0.035(2) 0.080(3) 0.060(2) 0.025(2) -0.0123(18) -0.015(2)
C83 0.111(9) 0.109(8) 0.077(6) 0.015(6) -0.038(7) -0.082(7)
Cl83 0.066(3) 0.090(4) 0.083(3) 0.054(3) -0.012(3) -0.031(3)
C85 0.111(9) 0.109(8) 0.077(6) 0.015(6) -0.038(7) -0.082(7)
Cl85 0.067(4) 0.152(10) 0.084(6) -0.013(5) -0.002(4) -0.019(5)
Cl86 0.167(7) 0.079(4) 0.056(3) 0.001(3) 0.008(4) 0.003(5)
C87 0.111(9) 0.109(8) 0.077(6) 0.015(6) -0.038(7) -0.082(7)
Cl87 0.255(15) 0.48(3) 0.60(3) 0.36(3) -0.034(18) -0.123(18)
Cl88 0.255(15) 0.48(3) 0.60(3) 0.36(3) -0.034(18) -0.123(18)
C89 0.111(9) 0.109(8) 0.077(6) 0.015(6) -0.038(7) -0.082(7)
Cl89 0.27(2) 0.187(16) 0.132(10) -0.114(11) -0.067(10) 0.021(12)
Cl90 0.43(3) 0.165(12) 0.180(14) -0.034(11) -0.014(17) -0.190(17)
O90 0.048(6) 0.055(7) 0.030(5) 0.022(4) -0.016(4) -0.026(5)
O92 0.050(7) 0.085(10) 0.024(5) 0.023(6) 0.007(5) 0.054(7)

_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 N2 1.921(2) . ?
Fe1 N22 1.924(2) . ?
Fe1 N42 1.934(2) . ?
Fe1 N1 1.980(2) . ?
Fe1 N21 1.987(2) . ?
Fe1 N41 1.992(2) . ?
N1 C1 1.339(3) . ?
N1 C5 1.373(3) . ?
N2 C6 1.314(3) . ?
N2 N3 1.368(3) . ?
N3 C7 1.307(3) . ?
N4 C12 1.341(4) . ?
N4 C8 1.347(3) . ?
S1 C6 1.714(3) . ?
S1 C7 1.732(3) . ?
C1 C2 1.381(4) . ?
C2 C3 1.377(4) . ?
C3 C4 1.380(4) . ?
C4 C5 1.378(4) . ?
C5 C6 1.451(4) . ?
C7 C8 1.466(4) . ?
C8 C9 1.379(4) . ?
C9 C10 1.385(4) . ?
C10 C11 1.380(4) . ?
C11 C12 1.380(5) . ?
N21 C21 1.349(3) . ?
N21 C25 1.364(3) . ?
N22 C26 1.318(3) . ?
N22 N23 1.367(3) . ?
N23 C27 1.306(3) . ?
N24 C32 1.336(4) . ?
N24 C28 1.344(3) . ?
S11 C26 1.705(3) . ?
S11 C27 1.732(3) . ?
C21 C22 1.383(4) . ?
C22 C23 1.386(4) . ?
C23 C24 1.377(4) . ?
C24 C25 1.392(3) . ?
C25 C26 1.449(4) . ?
C27 C28 1.462(4) . ?
C28 C29 1.383(4) . ?
C29 C30 1.389(4) . ?
C30 C31 1.382(4) . ?
C31 C32 1.381(4) . ?
N41 C41 1.340(3) . ?
N41 C45 1.357(3) . ?
N42 C46 1.321(3) . ?
N42 N43 1.373(3) . ?
N43 C47 1.303(3) . ?
N44 C52 1.334(4) . ?
N44 C48 1.348(3) . ?
S21 C46 1.703(3) . ?
S21 C47 1.738(3) . ?
C41 C42 1.387(4) . ?
C42 C43 1.373(4) . ?
C43 C44 1.386(4) . ?
C44 C45 1.386(4) . ?
C45 C46 1.453(4) . ?
C47 C48 1.462(4) . ?
C48 C49 1.387(4) . ?
C49 C50 1.384(4) . ?
C50 C51 1.382(4) . ?
C51 C52 1.386(4) . ?
S60 O62 1.437(2) . ?
S60 O63 1.444(2) . ?
S60 O61 1.445(2) . ?
S60 C60 1.820(3) . ?
C60 F61 1.336(4) . ?
C60 F62 1.336(4) . ?
C60 F63 1.337(4) . ?
S70 O71 1.431(2) . ?
S70 O72 1.434(2) . ?
S70 O73 1.438(2) . ?
S70 C70 1.832(3) . ?
C70 F73 1.321(4) . ?
C70 F71 1.321(4) . ?
C70 F72 1.333(4) . ?
Cl81 Cl83 1.546(7) 2_566 ?
Cl81 C81 1.878(15) . ?
Cl81 C83 1.934(16) . ?
Cl81 O90 2.076(13) . ?
Cl81 C83 2.203(17) 2_566 ?
Cl81 Cl82 2.325(6) 2_566 ?
C81 Cl82 1.849(15) . ?
Cl82 Cl81 2.325(6) 2_566 ?
C83 Cl83 1.912(17) . ?
Cl83 C83 1.228(16) 2_566 ?
Cl83 Cl81 1.546(7) 2_566 ?
C85 Cl86 1.583(15) . ?
C85 Cl85 1.610(16) . ?
Cl86 O90 1.265(12) 1_644 ?
Cl86 Cl90 1.822(18) . ?
C87 Cl88 1.646(19) . ?
C87 Cl87 1.701(19) . ?
Cl87 O92 1.28(4) . ?
Cl87 Cl90 1.66(4) . ?
Cl88 Cl90 1.82(3) . ?
C89 Cl89 1.669(17) . ?
C89 Cl90 1.699(16) . ?
Cl90 O92 0.96(2) . ?
O90 Cl86 1.265(12) 1_466 ?

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
N2 Fe1 N22 92.03(9) . . ?
N2 Fe1 N42 91.49(9) . . ?
N22 Fe1 N42 90.43(9) . . ?
N2 Fe1 N1 81.23(9) . . ?
N22 Fe1 N1 96.76(9) . . ?
N42 Fe1 N1 169.92(8) . . ?
N2 Fe1 N21 172.21(9) . . ?
N22 Fe1 N21 81.11(9) . . ?
N42 Fe1 N21 92.25(9) . . ?
N1 Fe1 N21 95.84(9) . . ?
N2 Fe1 N41 91.94(8) . . ?
N22 Fe1 N41 170.51(9) . . ?
N42 Fe1 N41 80.86(9) . . ?
N1 Fe1 N41 92.37(9) . . ?
N21 Fe1 N41 95.40(9) . . ?
C1 N1 C5 117.1(2) . . ?
C1 N1 Fe1 128.13(18) . . ?
C5 N1 Fe1 114.54(18) . . ?
C6 N2 N3 114.6(2) . . ?
C6 N2 Fe1 116.14(18) . . ?
N3 N2 Fe1 129.09(17) . . ?
C7 N3 N2 110.1(2) . . ?
C12 N4 C8 116.5(3) . . ?
C6 S1 C7 86.66(13) . . ?
N1 C1 C2 122.8(3) . . ?
C3 C2 C1 119.6(3) . . ?
C2 C3 C4 119.0(3) . . ?
C5 C4 C3 118.9(3) . . ?
N1 C5 C4 122.7(3) . . ?
N1 C5 C6 111.3(2) . . ?
C4 C5 C6 126.1(2) . . ?
N2 C6 C5 116.5(2) . . ?
N2 C6 S1 113.2(2) . . ?
C5 C6 S1 130.2(2) . . ?
N3 C7 C8 123.7(3) . . ?
N3 C7 S1 115.5(2) . . ?
C8 C7 S1 120.9(2) . . ?
N4 C8 C9 124.1(3) . . ?
N4 C8 C7 114.3(3) . . ?
C9 C8 C7 121.6(2) . . ?
C8 C9 C10 118.2(3) . . ?
C11 C10 C9 118.6(3) . . ?
C12 C11 C10 119.3(3) . . ?
N4 C12 C11 123.2(3) . . ?
C21 N21 C25 117.2(2) . . ?
C21 N21 Fe1 128.68(17) . . ?
C25 N21 Fe1 114.03(17) . . ?
C26 N22 N23 114.3(2) . . ?
C26 N22 Fe1 115.54(17) . . ?
N23 N22 Fe1 129.45(16) . . ?
C27 N23 N22 110.4(2) . . ?
C32 N24 C28 116.7(2) . . ?
C26 S11 C27 86.89(12) . . ?
N21 C21 C22 122.6(2) . . ?
C21 C22 C23 119.6(3) . . ?
C24 C23 C22 119.1(2) . . ?
C23 C24 C25 118.6(2) . . ?
N21 C25 C24 122.9(2) . . ?
N21 C25 C26 111.9(2) . . ?
C24 C25 C26 125.2(2) . . ?
N22 C26 C25 116.3(2) . . ?
N22 C26 S11 113.32(19) . . ?
C25 C26 S11 130.32(19) . . ?
N23 C27 C28 124.5(2) . . ?
N23 C27 S11 115.1(2) . . ?
C28 C27 S11 120.34(19) . . ?
N24 C28 C29 123.9(2) . . ?
N24 C28 C27 114.3(2) . . ?
C29 C28 C27 121.7(2) . . ?
C28 C29 C30 117.9(3) . . ?
C31 C30 C29 119.2(3) . . ?
C32 C31 C30 118.4(3) . . ?
N24 C32 C31 123.9(3) . . ?
C41 N41 C45 117.5(2) . . ?
C41 N41 Fe1 127.76(19) . . ?
C45 N41 Fe1 114.75(17) . . ?
C46 N42 N43 113.3(2) . . ?
C46 N42 Fe1 115.85(18) . . ?
N43 N42 Fe1 130.52(16) . . ?
C47 N43 N42 110.8(2) . . ?
C52 N44 C48 116.9(2) . . ?
C46 S21 C47 86.49(13) . . ?
N41 C41 C42 122.5(3) . . ?
C43 C42 C41 119.6(3) . . ?
C42 C43 C44 119.1(3) . . ?
C43 C44 C45 118.4(3) . . ?
N41 C45 C44 123.0(2) . . ?
N41 C45 C46 112.1(2) . . ?
C44 C45 C46 124.8(3) . . ?
N42 C46 C45 116.1(2) . . ?
N42 C46 S21 114.2(2) . . ?
C45 C46 S21 129.7(2) . . ?
N43 C47 C48 125.4(2) . . ?
N43 C47 S21 115.2(2) . . ?
C48 C47 S21 119.4(2) . . ?
N44 C48 C49 123.7(3) . . ?
N44 C48 C47 114.1(2) . . ?
C49 C48 C47 122.2(2) . . ?
C50 C49 C48 118.2(3) . . ?
C51 C50 C49 118.7(3) . . ?
C50 C51 C52 119.1(3) . . ?
N44 C52 C51 123.3(3) . . ?
O62 S60 O63 115.25(14) . . ?
O62 S60 O61 115.29(14) . . ?
O63 S60 O61 114.27(13) . . ?
O62 S60 C60 102.96(13) . . ?
O63 S60 C60 103.62(14) . . ?
O61 S60 C60 103.07(15) . . ?
F61 C60 F62 108.2(3) . . ?
F61 C60 F63 106.7(3) . . ?
F62 C60 F63 106.8(2) . . ?
F61 C60 S60 112.0(2) . . ?
F62 C60 S60 111.4(2) . . ?
F63 C60 S60 111.5(2) . . ?
O71 S70 O72 114.07(14) . . ?
O71 S70 O73 115.13(15) . . ?
O72 S70 O73 115.68(16) . . ?
O71 S70 C70 103.35(17) . . ?
O72 S70 C70 103.20(15) . . ?
O73 S70 C70 102.99(14) . . ?
F73 C70 F71 107.6(3) . . ?
F73 C70 F72 107.7(3) . . ?
F71 C70 F72 107.1(3) . . ?
F73 C70 S70 112.4(2) . . ?
F71 C70 S70 111.2(2) . . ?
F72 C70 S70 110.6(3) . . ?
Cl83 Cl81 C81 54.4(5) 2_566 . ?
Cl83 Cl81 O90 137.6(4) 2_566 . ?
C81 Cl81 O90 164.9(7) . . ?
C83 Cl81 O90 171.0(7) . . ?
Cl83 Cl81 C83 58.2(6) 2_566 2_566 ?
C81 Cl81 C83 45.2(7) . 2_566 ?
O90 Cl81 C83 127.5(6) . 2_566 ?
Cl83 Cl81 Cl82 93.9(3) 2_566 2_566 ?
C81 Cl81 Cl82 64.0(8) . 2_566 ?
O90 Cl81 Cl82 102.6(3) . 2_566 ?
Cl82 C81 Cl81 106.4(9) . . ?
C81 Cl82 Cl81 66.7(8) . 2_566 ?
Cl83 C83 Cl81 101.9(10) . . ?
C83 Cl83 Cl81 87.6(9) 2_566 2_566 ?
C83 Cl83 C83 54.7(16) 2_566 . ?
Cl81 Cl83 C83 78.4(6) 2_566 . ?
Cl86 C85 Cl85 116.6(14) . . ?
O90 Cl86 C85 167.7(13) 1_644 . ?
O90 Cl86 Cl90 127.6(7) 1_644 . ?
C85 Cl86 Cl90 47.2(8) . . ?
Cl88 C87 Cl87 123(2) . . ?
O92 Cl87 C87 55.3(15) . . ?
Cl89 C89 Cl90 127.2(16) . . ?
O92 Cl90 Cl87 50.2(19) . . ?
O92 Cl90 C89 113(2) . . ?
Cl87 Cl90 C89 101.2(17) . . ?
O92 Cl90 Cl88 132.0(17) . . ?
Cl87 Cl90 Cl88 115.0(12) . . ?
C89 Cl90 Cl88 114.4(18) . . ?
O92 Cl90 Cl86 129.5(17) . . ?
Cl87 Cl90 Cl86 89.1(14) . . ?
Cl88 Cl90 Cl86 88.5(12) . . ?
Cl86 O90 Cl81 111.7(7) 1_466 . ?
Cl90 O92 Cl87 95(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N2 Fe1 N1 C1 179.4(2) . . . . ?
N22 Fe1 N1 C1 -89.6(2) . . . . ?
N42 Fe1 N1 C1 135.3(5) . . . . ?
N21 Fe1 N1 C1 -7.8(2) . . . . ?
N41 Fe1 N1 C1 87.8(2) . . . . ?
N2 Fe1 N1 C5 5.21(17) . . . . ?
N22 Fe1 N1 C5 96.24(17) . . . . ?
N42 Fe1 N1 C5 -38.9(6) . . . . ?
N21 Fe1 N1 C5 177.94(17) . . . . ?
N41 Fe1 N1 C5 -86.39(17) . . . . ?
N22 Fe1 N2 C6 -99.52(19) . . . . ?
N42 Fe1 N2 C6 170.00(19) . . . . ?
N1 Fe1 N2 C6 -3.00(18) . . . . ?
N41 Fe1 N2 C6 89.10(19) . . . . ?
N22 Fe1 N2 N3 75.6(2) . . . . ?
N42 Fe1 N2 N3 -14.9(2) . . . . ?
N1 Fe1 N2 N3 172.1(2) . . . . ?
N41 Fe1 N2 N3 -95.8(2) . . . . ?
C6 N2 N3 C7 0.3(3) . . . . ?
Fe1 N2 N3 C7 -174.84(18) . . . . ?
C5 N1 C1 C2 1.0(4) . . . . ?
Fe1 N1 C1 C2 -173.1(2) . . . . ?
N1 C1 C2 C3 -0.9(4) . . . . ?
C1 C2 C3 C4 0.5(4) . . . . ?
C2 C3 C4 C5 -0.2(4) . . . . ?
C1 N1 C5 C4 -0.7(4) . . . . ?
Fe1 N1 C5 C4 174.2(2) . . . . ?
C1 N1 C5 C6 178.9(2) . . . . ?
Fe1 N1 C5 C6 -6.2(3) . . . . ?
C3 C4 C5 N1 0.3(4) . . . . ?
C3 C4 C5 C6 -179.2(3) . . . . ?
N3 N2 C6 C5 -175.5(2) . . . . ?
Fe1 N2 C6 C5 0.4(3) . . . . ?
N3 N2 C6 S1 0.7(3) . . . . ?
Fe1 N2 C6 S1 176.59(11) . . . . ?
N1 C5 C6 N2 3.9(3) . . . . ?
C4 C5 C6 N2 -176.6(2) . . . . ?
N1 C5 C6 S1 -171.54(19) . . . . ?
C4 C5 C6 S1 8.0(4) . . . . ?
C7 S1 C6 N2 -1.2(2) . . . . ?
C7 S1 C6 C5 174.4(3) . . . . ?
N2 N3 C7 C8 176.8(2) . . . . ?
N2 N3 C7 S1 -1.3(3) . . . . ?
C6 S1 C7 N3 1.4(2) . . . . ?
C6 S1 C7 C8 -176.7(2) . . . . ?
C12 N4 C8 C9 2.0(4) . . . . ?
C12 N4 C8 C7 178.7(2) . . . . ?
N3 C7 C8 N4 166.1(3) . . . . ?
S1 C7 C8 N4 -15.9(3) . . . . ?
N3 C7 C8 C9 -17.0(4) . . . . ?
S1 C7 C8 C9 160.9(2) . . . . ?
N4 C8 C9 C10 -1.2(5) . . . . ?
C7 C8 C9 C10 -177.7(3) . . . . ?
C8 C9 C10 C11 -0.3(5) . . . . ?
C9 C10 C11 C12 0.9(5) . . . . ?
C8 N4 C12 C11 -1.3(4) . . . . ?
C10 C11 C12 N4 -0.1(5) . . . . ?
N22 Fe1 N21 C21 174.4(2) . . . . ?
N42 Fe1 N21 C21 -95.5(2) . . . . ?
N1 Fe1 N21 C21 78.5(2) . . . . ?
N41 Fe1 N21 C21 -14.5(2) . . . . ?
N22 Fe1 N21 C25 -9.23(18) . . . . ?
N42 Fe1 N21 C25 80.84(19) . . . . ?
N1 Fe1 N21 C25 -105.19(19) . . . . ?
N41 Fe1 N21 C25 161.87(18) . . . . ?
N2 Fe1 N22 C26 -174.5(2) . . . . ?
N42 Fe1 N22 C26 -83.0(2) . . . . ?
N1 Fe1 N22 C26 104.1(2) . . . . ?
N21 Fe1 N22 C26 9.22(19) . . . . ?
N2 Fe1 N22 N23 -5.1(2) . . . . ?
N42 Fe1 N22 N23 86.4(2) . . . . ?
N1 Fe1 N22 N23 -86.5(2) . . . . ?
N21 Fe1 N22 N23 178.6(2) . . . . ?
C26 N22 N23 C27 1.0(3) . . . . ?
Fe1 N22 N23 C27 -168.48(19) . . . . ?
C25 N21 C21 C22 -1.9(4) . . . . ?
Fe1 N21 C21 C22 174.4(2) . . . . ?
N21 C21 C22 C23 -0.5(4) . . . . ?
C21 C22 C23 C24 2.1(4) . . . . ?
C22 C23 C24 C25 -1.3(4) . . . . ?
C21 N21 C25 C24 2.8(4) . . . . ?
Fe1 N21 C25 C24 -174.0(2) . . . . ?
C21 N21 C25 C26 -175.6(2) . . . . ?
Fe1 N21 C25 C26 7.6(3) . . . . ?
C23 C24 C25 N21 -1.2(4) . . . . ?
C23 C24 C25 C26 176.9(3) . . . . ?
N23 N22 C26 C25 -178.8(2) . . . . ?
Fe1 N22 C26 C25 -7.7(3) . . . . ?
N23 N22 C26 S11 -0.8(3) . . . . ?
Fe1 N22 C26 S11 170.26(12) . . . . ?
N21 C25 C26 N22 -0.1(3) . . . . ?
C24 C25 C26 N22 -178.4(3) . . . . ?
N21 C25 C26 S11 -177.7(2) . . . . ?
C24 C25 C26 S11 4.0(4) . . . . ?
C27 S11 C26 N22 0.2(2) . . . . ?
C27 S11 C26 C25 177.9(3) . . . . ?
N22 N23 C27 C28 178.4(2) . . . . ?
N22 N23 C27 S11 -0.8(3) . . . . ?
C26 S11 C27 N23 0.4(2) . . . . ?
C26 S11 C27 C28 -178.9(2) . . . . ?
C32 N24 C28 C29 0.0(4) . . . . ?
C32 N24 C28 C27 178.4(2) . . . . ?
N23 C27 C28 N24 -178.5(3) . . . . ?
S11 C27 C28 N24 0.7(3) . . . . ?
N23 C27 C28 C29 0.0(4) . . . . ?
S11 C27 C28 C29 179.2(2) . . . . ?
N24 C28 C29 C30 0.3(5) . . . . ?
C27 C28 C29 C30 -178.0(3) . . . . ?
C28 C29 C30 C31 -0.5(5) . . . . ?
C29 C30 C31 C32 0.4(5) . . . . ?
C28 N24 C32 C31 0.0(4) . . . . ?
C30 C31 C32 N24 -0.2(5) . . . . ?
N2 Fe1 N41 C41 -92.0(2) . . . . ?
N42 Fe1 N41 C41 176.8(2) . . . . ?
N1 Fe1 N41 C41 -10.7(2) . . . . ?
N21 Fe1 N41 C41 85.4(2) . . . . ?
N2 Fe1 N41 C45 87.91(18) . . . . ?
N42 Fe1 N41 C45 -3.28(17) . . . . ?
N1 Fe1 N41 C45 169.21(17) . . . . ?
N21 Fe1 N41 C45 -94.70(18) . . . . ?
N2 Fe1 N42 C46 -86.49(18) . . . . ?
N22 Fe1 N42 C46 -178.53(18) . . . . ?
N1 Fe1 N42 C46 -43.0(6) . . . . ?
N21 Fe1 N42 C46 100.35(18) . . . . ?
N41 Fe1 N42 C46 5.24(18) . . . . ?
N2 Fe1 N42 N43 86.3(2) . . . . ?
N22 Fe1 N42 N43 -5.8(2) . . . . ?
N1 Fe1 N42 N43 129.8(5) . . . . ?
N21 Fe1 N42 N43 -86.9(2) . . . . ?
N41 Fe1 N42 N43 178.0(2) . . . . ?
C46 N42 N43 C47 0.5(3) . . . . ?
Fe1 N42 N43 C47 -172.45(17) . . . . ?
C45 N41 C41 C42 1.1(4) . . . . ?
Fe1 N41 C41 C42 -179.0(2) . . . . ?
N41 C41 C42 C43 -0.7(4) . . . . ?
C41 C42 C43 C44 0.2(4) . . . . ?
C42 C43 C44 C45 -0.2(4) . . . . ?
C41 N41 C45 C44 -1.1(4) . . . . ?
Fe1 N41 C45 C44 179.1(2) . . . . ?
C41 N41 C45 C46 -179.1(2) . . . . ?
Fe1 N41 C45 C46 1.0(3) . . . . ?
C43 C44 C45 N41 0.6(4) . . . . ?
C43 C44 C45 C46 178.5(2) . . . . ?
N43 N42 C46 C45 179.7(2) . . . . ?
Fe1 N42 C46 C45 -6.3(3) . . . . ?
N43 N42 C46 S21 -0.4(3) . . . . ?
Fe1 N42 C46 S21 173.65(12) . . . . ?
N41 C45 C46 N42 3.4(3) . . . . ?
C44 C45 C46 N42 -174.7(2) . . . . ?
N41 C45 C46 S21 -176.54(19) . . . . ?
C44 C45 C46 S21 5.4(4) . . . . ?
C47 S21 C46 N42 0.1(2) . . . . ?
C47 S21 C46 C45 -179.9(2) . . . . ?
N42 N43 C47 C48 -179.9(2) . . . . ?
N42 N43 C47 S21 -0.4(3) . . . . ?
C46 S21 C47 N43 0.1(2) . . . . ?
C46 S21 C47 C48 179.7(2) . . . . ?
C52 N44 C48 C49 -0.2(4) . . . . ?
C52 N44 C48 C47 179.9(2) . . . . ?
N43 C47 C48 N44 175.6(2) . . . . ?
S21 C47 C48 N44 -3.9(3) . . . . ?
N43 C47 C48 C49 -4.3(4) . . . . ?
S21 C47 C48 C49 176.2(2) . . . . ?
N44 C48 C49 C50 -0.9(4) . . . . ?
C47 C48 C49 C50 179.0(2) . . . . ?
C48 C49 C50 C51 1.4(4) . . . . ?
C49 C50 C51 C52 -1.0(4) . . . . ?
C48 N44 C52 C51 0.6(4) . . . . ?
C50 C51 C52 N44 0.0(4) . . . . ?
O62 S60 C60 F61 -180.0(2) . . . . ?
O63 S60 C60 F61 -59.6(3) . . . . ?
O61 S60 C60 F61 59.8(3) . . . . ?
O62 S60 C60 F62 58.7(2) . . . . ?
O63 S60 C60 F62 179.1(2) . . . . ?
O61 S60 C60 F62 -61.5(2) . . . . ?
O62 S60 C60 F63 -60.5(2) . . . . ?
O63 S60 C60 F63 59.9(2) . . . . ?
O61 S60 C60 F63 179.3(2) . . . . ?
O71 S70 C70 F73 -58.9(3) . . . . ?
O72 S70 C70 F73 60.2(3) . . . . ?
O73 S70 C70 F73 -179.1(3) . . . . ?
O71 S70 C70 F71 61.8(3) . . . . ?
O72 S70 C70 F71 -179.1(3) . . . . ?
O73 S70 C70 F71 -58.4(3) . . . . ?
O71 S70 C70 F72 -179.4(2) . . . . ?
O72 S70 C70 F72 -60.3(2) . . . . ?
O73 S70 C70 F72 60.4(3) . . . . ?
Cl83 Cl81 C81 Cl82 -10.8(6) 2_566 . . . ?
C83 Cl81 C81 Cl82 -12(4) . . . . ?
O90 Cl81 C81 Cl82 -157(2) . . . . ?
C83 Cl81 C81 Cl82 -89.1(12) 2_566 . . . ?
Cl82 Cl81 C81 Cl82 -127.1(13) 2_566 . . . ?
Cl81 C81 Cl82 Cl81 128.6(13) . . . 2_566 ?
Cl83 Cl81 C83 Cl83 125.5(15) 2_566 . . . ?
C81 Cl81 C83 Cl83 -56(5) . . . . ?
C83 Cl81 C83 Cl83 31.5(7) 2_566 . . . ?
Cl82 Cl81 C83 Cl83 3.4(6) 2_566 . . . ?
Cl81 C83 Cl83 C83 -52.8(12) . . . 2_566 ?
Cl81 C83 Cl83 Cl81 -148.2(9) . . . 2_566 ?
Cl85 C85 Cl86 O90 -140(4) . . . 1_644 ?
Cl85 C85 Cl86 Cl90 151(3) . . . . ?
Cl88 C87 Cl87 O92 -92(2) . . . . ?
Cl88 C87 Cl87 Cl90 -90(4) . . . . ?
Cl87 C87 Cl88 Cl90 79(4) . . . . ?
C87 Cl87 Cl90 O92 -178(4) . . . . ?
O92 Cl87 Cl90 C89 111(2) . . . . ?
C87 Cl87 Cl90 C89 -67(3) . . . . ?
O92 Cl87 Cl90 Cl88 -125(2) . . . . ?
C87 Cl87 Cl90 Cl88 57(3) . . . . ?
O92 Cl87 Cl90 Cl86 147(2) . . . . ?
C87 Cl87 Cl90 Cl86 -31(3) . . . . ?
Cl89 C89 Cl90 O92 -87(3) . . . . ?
Cl89 C89 Cl90 Cl87 -138(2) . . . . ?
Cl89 C89 Cl90 Cl88 97(2) . . . . ?
Cl89 C89 Cl90 Cl86 148(4) . . . . ?
C87 Cl88 Cl90 O92 -126(5) . . . . ?
C87 Cl88 Cl90 Cl87 -68(4) . . . . ?
C87 Cl88 Cl90 C89 48(4) . . . . ?
C87 Cl88 Cl90 Cl86 20(4) . . . . ?
O90 Cl86 Cl90 O92 90(3) 1_644 . . . ?
C85 Cl86 Cl90 O92 -104(3) . . . . ?
O90 Cl86 Cl90 Cl87 57.7(16) 1_644 . . . ?
C85 Cl86 Cl90 Cl87 -137(2) . . . . ?
O90 Cl86 Cl90 C89 167(2) 1_644 . . . ?
C85 Cl86 Cl90 C89 -27(3) . . . . ?
O90 Cl86 Cl90 Cl88 -57.4(14) 1_644 . . . ?
C85 Cl86 Cl90 Cl88 108.0(19) . . . . ?
Cl83 Cl81 O90 Cl86 -10.0(9) 2_566 . . 1_466 ?
C81 Cl81 O90 Cl86 128(3) . . . 1_466 ?
C83 Cl81 O90 Cl86 71.7(9) 2_566 . . 1_466 ?
Cl82 Cl81 O90 Cl86 100.4(6) 2_566 . . 1_466 ?
C89 Cl90 O92 Cl87 -85(2) . . . . ?
Cl88 Cl90 O92 Cl87 89(2) . . . . ?
Cl86 Cl90 O92 Cl87 -45(3) . . . . ?
C87 Cl87 O92 Cl90 0.8(18) . . . . ?

_diffrn_measured_fraction_theta_max 0.987
_diffrn_reflns_theta_full        28.80
_diffrn_measured_fraction_theta_full 0.987
_refine_diff_density_max         0.780
_refine_diff_density_min         -0.853
_refine_diff_density_rms         0.084

# Attachment '7_jmk243.cif'

data_jmk243
_database_code_depnum_ccdc_archive 'CCDC 833740'

_audit_creation_method           
;
Rigaku CrystalClear-SM Expert 2.0 r1
;
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
(C26 H24 N8 O2 S2 Co), 2(O4 Cl)
;
_chemical_formula_sum            'C26 H24 Cl2 Co N8 O10 S2'
_chemical_formula_weight         802.48

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.8258(7)
_cell_length_b                   9.5333(9)
_cell_length_c                   9.6104(8)
_cell_angle_alpha                87.171(6)
_cell_angle_beta                 88.589(6)
_cell_angle_gamma                74.330(5)
_cell_volume                     777.55(12)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    2831
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      25.34

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.714
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             409
_exptl_absorpt_coefficient_mu    0.929
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8580
_exptl_absorpt_correction_T_max  0.9727
_exptl_absorpt_process_details   
;
March 2001 T Higashi
;
_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  'Graphite Monochromator'
_diffrn_measurement_device       
;
Crystal Goniometer
;
_diffrn_measurement_device_type  
;
Rigaku RAXIS conversion
;
_diffrn_measurement_method       'profile data from \w-scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11106
_diffrn_reflns_av_R_equivalents  0.1236
_diffrn_reflns_av_sigmaI/netI    0.0981
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.34
_reflns_number_total             2831
_reflns_number_gt                1677
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_cell_refinement       
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_data_reduction        
;
CrystalClear-SM Expert 2.0 r1 (Rigaku, 2009)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0691P)^2^+0.5837P] where P=(Fo^2^+2Fc^2^)/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     SHELXL
_refine_ls_extinction_coef       0.012(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_number_reflns         2831
_refine_ls_number_parameters     228
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0576
_refine_ls_wR_factor_ref         0.1595
_refine_ls_wR_factor_gt          0.1233
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_restrained_S_all      1.074
_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
Co1 Co 0.5000 0.5000 0.5000 0.0226(3) Uani 1 2 d S . .
S1 S 0.72098(17) 0.01660(15) 0.56649(15) 0.0253(4) Uani 1 1 d . . .
N1 N 0.6796(5) 0.3978(5) 0.3561(4) 0.0239(11) Uani 1 1 d . . .
N2 N 0.5548(5) 0.2797(5) 0.5728(4) 0.0231(11) Uani 1 1 d . . .
N3 N 0.4953(5) 0.2076(5) 0.6785(4) 0.0235(11) Uani 1 1 d . . .
N4 N 0.6442(6) -0.1630(5) 0.8028(5) 0.0279(12) Uani 1 1 d . . .
C1 C 0.7416(6) 0.4597(6) 0.2485(6) 0.0237(13) Uani 1 1 d . . .
H1 H 0.6979 0.5605 0.2260 0.028 Uiso 1 1 calc R . .
C2 C 0.8668(6) 0.3823(6) 0.1689(6) 0.0261(13) Uani 1 1 d . . .
H2 H 0.9060 0.4296 0.0924 0.031 Uiso 1 1 calc R . .
C3 C 0.9334(6) 0.2380(6) 0.2008(6) 0.0268(13) Uani 1 1 d . . .
H3 H 1.0196 0.1840 0.1475 0.032 Uiso 1 1 calc R . .
C4 C 0.8726(6) 0.1715(6) 0.3129(6) 0.0241(13) Uani 1 1 d . . .
H4 H 0.9169 0.0714 0.3380 0.029 Uiso 1 1 calc R . .
C5 C 0.7469(6) 0.2538(6) 0.3866(6) 0.0233(13) Uani 1 1 d . . .
C6 C 0.6725(6) 0.1940(6) 0.5048(5) 0.0213(12) Uani 1 1 d . . .
C7 C 0.5700(6) 0.0697(6) 0.6876(5) 0.0234(13) Uani 1 1 d . . .
C8 C 0.5311(6) -0.0369(6) 0.7862(5) 0.0233(13) Uani 1 1 d . . .
C9 C 0.3859(7) -0.0077(6) 0.8549(6) 0.0266(13) Uani 1 1 d . . .
H9 H 0.3093 0.0830 0.8402 0.032 Uiso 1 1 calc R . .
C10 C 0.3571(7) -0.1145(6) 0.9447(6) 0.0277(14) Uani 1 1 d . . .
H10 H 0.2593 -0.0987 0.9933 0.033 Uiso 1 1 calc R . .
C11 C 0.4716(7) -0.2456(6) 0.9639(6) 0.0305(14) Uani 1 1 d . . .
H11 H 0.4537 -0.3210 1.0251 0.037 Uiso 1 1 calc R . .
C12 C 0.6139(7) -0.2641(6) 0.8912(6) 0.0320(15) Uani 1 1 d . . .
H12 H 0.6931 -0.3533 0.9056 0.038 Uiso 1 1 calc R . .
O51 O 0.6739(4) 0.5395(4) 0.6220(4) 0.0272(9) Uani 1 1 d D . .
H51 H 0.721(8) 0.468(6) 0.683(6) 0.07(3) Uiso 1 1 d D . .
C51 C 0.7964(7) 0.5993(7) 0.5658(6) 0.0353(15) Uani 1 1 d . . .
H51A H 0.8656 0.6084 0.6411 0.053 Uiso 1 1 calc R . .
H51B H 0.7496 0.6957 0.5217 0.053 Uiso 1 1 calc R . .
H51C H 0.8576 0.5346 0.4964 0.053 Uiso 1 1 calc R . .
Cl1 Cl 0.96026(16) 0.24274(15) 0.79539(14) 0.0271(4) Uani 1 1 d . . .
O1 O 0.8012(5) 0.3335(5) 0.8188(4) 0.0454(12) Uani 1 1 d . . .
O2 O 1.0689(5) 0.3079(5) 0.8556(5) 0.0489(13) Uani 1 1 d . . .
O3 O 0.9904(5) 0.2297(5) 0.6480(4) 0.0448(12) Uani 1 1 d . . .
O4 O 0.9737(5) 0.1033(4) 0.8611(4) 0.0401(11) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0238(6) 0.0166(6) 0.0252(6) 0.0008(4) 0.0029(5) -0.0024(5)
S1 0.0274(8) 0.0170(8) 0.0292(8) 0.0003(6) 0.0037(6) -0.0027(6)
N1 0.027(3) 0.020(3) 0.026(3) 0.004(2) -0.002(2) -0.009(2)
N2 0.023(3) 0.023(3) 0.023(3) 0.001(2) 0.005(2) -0.008(2)
N3 0.031(3) 0.020(3) 0.019(2) 0.0040(19) 0.000(2) -0.005(2)
N4 0.038(3) 0.013(3) 0.029(3) 0.002(2) 0.005(2) -0.001(2)
C1 0.031(3) 0.012(3) 0.029(3) 0.006(2) -0.002(3) -0.008(3)
C2 0.021(3) 0.025(3) 0.032(3) 0.003(3) 0.005(3) -0.006(3)
C3 0.021(3) 0.028(3) 0.031(3) -0.003(3) 0.000(3) -0.004(3)
C4 0.024(3) 0.015(3) 0.031(3) -0.001(2) 0.001(3) -0.002(2)
C5 0.022(3) 0.021(3) 0.027(3) 0.001(2) -0.004(2) -0.006(2)
C6 0.023(3) 0.020(3) 0.019(3) 0.003(2) 0.004(2) -0.004(2)
C7 0.021(3) 0.021(3) 0.026(3) 0.005(2) -0.001(2) -0.003(2)
C8 0.027(3) 0.016(3) 0.027(3) -0.002(2) -0.001(2) -0.006(3)
C9 0.029(3) 0.023(3) 0.029(3) -0.001(2) -0.001(3) -0.007(3)
C10 0.030(3) 0.028(3) 0.028(3) -0.004(3) 0.002(3) -0.013(3)
C11 0.040(4) 0.025(3) 0.029(3) -0.003(3) 0.009(3) -0.014(3)
C12 0.038(4) 0.018(3) 0.036(4) 0.001(3) 0.000(3) -0.001(3)
O51 0.024(2) 0.028(2) 0.028(2) -0.0006(18) 0.0028(18) -0.0046(19)
C51 0.032(4) 0.032(4) 0.042(4) -0.005(3) 0.006(3) -0.008(3)
Cl1 0.0278(8) 0.0235(8) 0.0282(8) 0.0017(6) 0.0025(6) -0.0043(6)
O1 0.026(2) 0.057(3) 0.038(3) 0.013(2) 0.009(2) 0.013(2)
O2 0.048(3) 0.048(3) 0.063(3) -0.021(2) 0.002(2) -0.031(2)
O3 0.046(3) 0.065(3) 0.019(2) -0.001(2) 0.004(2) -0.008(2)
O4 0.053(3) 0.018(2) 0.046(3) 0.0006(19) 0.023(2) -0.007(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
Co1 O51 2.077(4) 2_666 ?
Co1 O51 2.077(4) . ?
Co1 N2 2.111(4) . ?
Co1 N2 2.111(4) 2_666 ?
Co1 N1 2.137(4) . ?
Co1 N1 2.137(4) 2_666 ?
S1 C6 1.708(5) . ?
S1 C7 1.733(5) . ?
N1 C1 1.342(6) . ?
N1 C5 1.361(7) . ?
N2 C6 1.316(7) . ?
N2 N3 1.371(6) . ?
N3 C7 1.301(7) . ?
N4 C12 1.331(7) . ?
N4 C8 1.344(7) . ?
C1 C2 1.387(8) . ?
C2 C3 1.365(7) . ?
C3 C4 1.392(7) . ?
C4 C5 1.376(7) . ?
C5 C6 1.466(7) . ?
C7 C8 1.459(7) . ?
C8 C9 1.392(7) . ?
C9 C10 1.375(7) . ?
C10 C11 1.386(8) . ?
C11 C12 1.395(8) . ?
O51 C51 1.435(7) . ?
Cl1 O4 1.420(4) . ?
Cl1 O2 1.423(4) . ?
Cl1 O3 1.440(4) . ?
Cl1 O1 1.455(4) . ?

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
O51 Co1 O51 180.0 2_666 . ?
O51 Co1 N2 88.48(16) 2_666 . ?
O51 Co1 N2 91.52(16) . . ?
O51 Co1 N2 91.53(16) 2_666 2_666 ?
O51 Co1 N2 88.47(16) . 2_666 ?
N2 Co1 N2 180.0 . 2_666 ?
O51 Co1 N1 91.47(16) 2_666 . ?
O51 Co1 N1 88.53(16) . . ?
N2 Co1 N1 77.99(16) . . ?
N2 Co1 N1 102.01(16) 2_666 . ?
O51 Co1 N1 88.53(16) 2_666 2_666 ?
O51 Co1 N1 91.47(16) . 2_666 ?
N2 Co1 N1 102.01(16) . 2_666 ?
N2 Co1 N1 77.99(16) 2_666 2_666 ?
N1 Co1 N1 179.999(1) . 2_666 ?
C6 S1 C7 86.9(2) . . ?
C1 N1 C5 117.0(5) . . ?
C1 N1 Co1 128.4(4) . . ?
C5 N1 Co1 114.4(3) . . ?
C6 N2 N3 113.1(4) . . ?
C6 N2 Co1 113.6(3) . . ?
N3 N2 Co1 133.2(3) . . ?
C7 N3 N2 111.6(4) . . ?
C12 N4 C8 117.2(5) . . ?
N1 C1 C2 122.6(5) . . ?
C3 C2 C1 119.8(5) . . ?
C2 C3 C4 118.8(5) . . ?
C5 C4 C3 118.6(5) . . ?
N1 C5 C4 123.2(5) . . ?
N1 C5 C6 113.8(5) . . ?
C4 C5 C6 123.0(5) . . ?
N2 C6 C5 119.9(5) . . ?
N2 C6 S1 113.8(4) . . ?
C5 C6 S1 126.3(4) . . ?
N3 C7 C8 124.8(5) . . ?
N3 C7 S1 114.6(4) . . ?
C8 C7 S1 120.7(4) . . ?
N4 C8 C9 123.9(5) . . ?
N4 C8 C7 114.9(5) . . ?
C9 C8 C7 121.3(5) . . ?
C10 C9 C8 117.8(5) . . ?
C9 C10 C11 119.5(5) . . ?
C10 C11 C12 118.4(5) . . ?
N4 C12 C11 123.2(5) . . ?
C51 O51 Co1 123.0(3) . . ?
O4 Cl1 O2 109.5(3) . . ?
O4 Cl1 O3 110.3(3) . . ?
O2 Cl1 O3 110.1(3) . . ?
O4 Cl1 O1 108.4(3) . . ?
O2 Cl1 O1 109.0(3) . . ?
O3 Cl1 O1 109.6(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O51 Co1 N1 C1 92.5(5) 2_666 . . . ?
O51 Co1 N1 C1 -87.5(5) . . . . ?
N2 Co1 N1 C1 -179.3(5) . . . . ?
N2 Co1 N1 C1 0.7(5) 2_666 . . . ?
O51 Co1 N1 C5 -93.4(4) 2_666 . . . ?
O51 Co1 N1 C5 86.6(4) . . . . ?
N2 Co1 N1 C5 -5.3(3) . . . . ?
N2 Co1 N1 C5 174.7(3) 2_666 . . . ?
O51 Co1 N2 C6 96.0(4) 2_666 . . . ?
O51 Co1 N2 C6 -84.0(4) . . . . ?
N1 Co1 N2 C6 4.2(4) . . . . ?
N1 Co1 N2 C6 -175.8(4) 2_666 . . . ?
O51 Co1 N2 N3 -85.6(5) 2_666 . . . ?
O51 Co1 N2 N3 94.4(5) . . . . ?
N1 Co1 N2 N3 -177.4(5) . . . . ?
N1 Co1 N2 N3 2.6(5) 2_666 . . . ?
C6 N2 N3 C7 0.2(6) . . . . ?
Co1 N2 N3 C7 -178.1(4) . . . . ?
C5 N1 C1 C2 1.1(8) . . . . ?
Co1 N1 C1 C2 174.9(4) . . . . ?
N1 C1 C2 C3 -1.2(9) . . . . ?
C1 C2 C3 C4 0.4(8) . . . . ?
C2 C3 C4 C5 0.4(8) . . . . ?
C1 N1 C5 C4 -0.2(8) . . . . ?
Co1 N1 C5 C4 -174.9(4) . . . . ?
C1 N1 C5 C6 -179.8(5) . . . . ?
Co1 N1 C5 C6 5.5(6) . . . . ?
C3 C4 C5 N1 -0.6(8) . . . . ?
C3 C4 C5 C6 179.0(5) . . . . ?
N3 N2 C6 C5 178.6(4) . . . . ?
Co1 N2 C6 C5 -2.7(7) . . . . ?
N3 N2 C6 S1 -0.5(6) . . . . ?
Co1 N2 C6 S1 178.3(2) . . . . ?
N1 C5 C6 N2 -1.9(7) . . . . ?
C4 C5 C6 N2 178.5(5) . . . . ?
N1 C5 C6 S1 177.0(4) . . . . ?
C4 C5 C6 S1 -2.6(8) . . . . ?
C7 S1 C6 N2 0.4(4) . . . . ?
C7 S1 C6 C5 -178.6(5) . . . . ?
N2 N3 C7 C8 -177.7(5) . . . . ?
N2 N3 C7 S1 0.1(6) . . . . ?
C6 S1 C7 N3 -0.3(4) . . . . ?
C6 S1 C7 C8 177.6(5) . . . . ?
C12 N4 C8 C9 -0.5(8) . . . . ?
C12 N4 C8 C7 -179.7(5) . . . . ?
N3 C7 C8 N4 -164.0(5) . . . . ?
S1 C7 C8 N4 18.3(7) . . . . ?
N3 C7 C8 C9 16.8(9) . . . . ?
S1 C7 C8 C9 -160.9(4) . . . . ?
N4 C8 C9 C10 -0.1(8) . . . . ?
C7 C8 C9 C10 179.1(5) . . . . ?
C8 C9 C10 C11 0.1(8) . . . . ?
C9 C10 C11 C12 0.4(8) . . . . ?
C8 N4 C12 C11 1.1(8) . . . . ?
C10 C11 C12 N4 -1.0(9) . . . . ?
N2 Co1 O51 C51 125.0(4) . . . . ?
N2 Co1 O51 C51 -55.0(4) 2_666 . . . ?
N1 Co1 O51 C51 47.1(4) . . . . ?
N1 Co1 O51 C51 -132.9(4) 2_666 . . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.34
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.857
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.132

# Attachment '8_jmk_dk42ii.cif'

data_jmk_dk42ii
_database_code_depnum_ccdc_archive 'CCDC 833741'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
;
(C26 H24 N8 O2 S2 Ni), 2(O4 Cl)
;
_chemical_formula_sum            'C26 H24 Cl2 N8 Ni O10 S2'
_chemical_formula_weight         802.26

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'
Ni Ni 0.3393 1.1124 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   8.7850(2)
_cell_length_b                   9.4845(2)
_cell_length_c                   9.6781(2)
_cell_angle_alpha                87.2470(10)
_cell_angle_beta                 88.3360(10)
_cell_angle_gamma                73.6980(10)
_cell_volume                     772.98(3)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9965
_cell_measurement_theta_min      2.416
_cell_measurement_theta_max      39.19

_exptl_crystal_description       needle
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             410
_exptl_absorpt_coefficient_mu    1.007
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.8474
_exptl_absorpt_correction_T_max  0.9328
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  'multilayer mirror optics'
_diffrn_measurement_device_type  'Bruker APEX2 CCD area detector'
_diffrn_measurement_method       'f\ and \w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            31052
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0341
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.11
_diffrn_reflns_theta_max         39.33
_reflns_number_total             9018
_reflns_number_gt                7143
_reflns_threshold_expression     >2sigma(I)

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

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0444P)^2^+0.1638P] where P=(Fo^2^+2Fc^2^)/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         9018
_refine_ls_number_parameters     227
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0359
_refine_ls_wR_factor_ref         0.0942
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_restrained_S_all      1.069
_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
Ni1 Ni 0.0000 0.0000 0.0000 0.01145(4) Uani 1 2 d S . .
N1 N 0.17890(10) -0.09877(10) -0.14249(9) 0.01354(14) Uani 1 1 d . . .
N2 N 0.05697(10) -0.21725(9) 0.07329(9) 0.01386(14) Uani 1 1 d . . .
N3 N -0.00378(10) -0.28816(10) 0.17796(9) 0.01517(15) Uani 1 1 d . . .
N4 N 0.14876(12) -0.66220(10) 0.30135(10) 0.01851(16) Uani 1 1 d . . .
S1 S 0.22302(3) -0.48341(3) 0.06458(3) 0.01523(5) Uani 1 1 d . . .
C1 C 0.23731(12) -0.03609(12) -0.25060(10) 0.01622(17) Uani 1 1 d . . .
H1 H 0.1912 0.0655 -0.2720 0.019 Uiso 1 1 calc R . .
C2 C 0.36257(13) -0.11331(12) -0.33300(11) 0.01710(17) Uani 1 1 d . . .
H2 H 0.4003 -0.0649 -0.4092 0.021 Uiso 1 1 calc R . .
C3 C 0.43183(12) -0.26162(12) -0.30284(11) 0.01668(17) Uani 1 1 d . . .
H3 H 0.5175 -0.3165 -0.3577 0.020 Uiso 1 1 calc R . .
C4 C 0.37270(12) -0.32812(11) -0.19023(10) 0.01523(16) Uani 1 1 d . . .
H4 H 0.4177 -0.4293 -0.1662 0.018 Uiso 1 1 calc R . .
C5 C 0.24706(11) -0.24382(11) -0.11406(10) 0.01265(15) Uani 1 1 d . . .
C6 C 0.17411(11) -0.30442(11) 0.00355(10) 0.01319(15) Uani 1 1 d . . .
C7 C 0.07136(11) -0.42812(11) 0.18594(10) 0.01417(16) Uani 1 1 d . . .
C8 C 0.03326(12) -0.53567(11) 0.28521(10) 0.01467(16) Uani 1 1 d . . .
C9 C -0.11312(12) -0.50531(13) 0.35343(11) 0.01730(17) Uani 1 1 d . . .
H9 H -0.1909 -0.4138 0.3383 0.021 Uiso 1 1 calc R . .
C10 C -0.14196(14) -0.61301(14) 0.44441(11) 0.02013(19) Uani 1 1 d . . .
H10 H -0.2406 -0.5971 0.4928 0.024 Uiso 1 1 calc R . .
C11 C -0.02365(15) -0.74449(13) 0.46314(11) 0.0209(2) Uani 1 1 d . . .
H11 H -0.0400 -0.8200 0.5249 0.025 Uiso 1 1 calc R . .
C12 C 0.11894(15) -0.76404(13) 0.39044(12) 0.0213(2) Uani 1 1 d . . .
H12 H 0.1993 -0.8541 0.4046 0.026 Uiso 1 1 calc R . .
C51 C 0.29800(14) 0.09300(15) 0.06533(13) 0.0235(2) Uani 1 1 d . . .
H51A H 0.3735 0.0113 0.0200 0.035 Uiso 1 1 calc R . .
H51B H 0.3512 0.1268 0.1394 0.035 Uiso 1 1 calc R . .
H51C H 0.2581 0.1740 -0.0027 0.035 Uiso 1 1 calc R . .
O51 O 0.16750(9) 0.04439(9) 0.12307(8) 0.01723(14) Uani 1 1 d . . .
H51 H 0.204(2) -0.0186(19) 0.1769(17) 0.021 Uiso 1 1 d . . .
Cl1 Cl 0.45499(3) -0.25687(3) 0.29652(2) 0.01602(5) Uani 1 1 d . . .
O1 O 0.29346(11) -0.16631(13) 0.31961(11) 0.0364(3) Uani 1 1 d . . .
O2 O 0.48659(13) -0.27296(13) 0.15068(10) 0.0329(2) Uani 1 1 d . . .
O3 O 0.56191(13) -0.18879(14) 0.35516(13) 0.0374(2) Uani 1 1 d . . .
O4 O 0.47315(13) -0.39800(10) 0.36444(11) 0.0314(2) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Ni1 0.01138(7) 0.00910(8) 0.01273(7) 0.00048(5) 0.00233(5) -0.00142(5)
N1 0.0140(3) 0.0116(3) 0.0144(3) -0.0003(3) 0.0023(2) -0.0028(3)
N2 0.0144(3) 0.0117(3) 0.0144(3) 0.0009(3) 0.0030(3) -0.0025(3)
N3 0.0166(3) 0.0121(4) 0.0159(3) 0.0015(3) 0.0028(3) -0.0033(3)
N4 0.0217(4) 0.0130(4) 0.0193(4) 0.0017(3) 0.0031(3) -0.0033(3)
S1 0.01587(10) 0.01026(10) 0.01785(10) 0.00052(8) 0.00356(8) -0.00141(8)
C1 0.0185(4) 0.0131(4) 0.0162(4) 0.0004(3) 0.0041(3) -0.0037(3)
C2 0.0186(4) 0.0167(4) 0.0162(4) -0.0015(3) 0.0056(3) -0.0056(3)
C3 0.0158(4) 0.0167(4) 0.0172(4) -0.0037(3) 0.0045(3) -0.0039(3)
C4 0.0147(4) 0.0130(4) 0.0166(4) -0.0017(3) 0.0019(3) -0.0015(3)
C5 0.0124(3) 0.0117(4) 0.0136(3) -0.0003(3) 0.0009(3) -0.0030(3)
C6 0.0135(3) 0.0113(4) 0.0143(4) 0.0001(3) 0.0006(3) -0.0029(3)
C7 0.0144(4) 0.0127(4) 0.0150(4) -0.0001(3) 0.0009(3) -0.0035(3)
C8 0.0163(4) 0.0128(4) 0.0155(4) -0.0001(3) 0.0010(3) -0.0053(3)
C9 0.0155(4) 0.0190(5) 0.0184(4) 0.0007(3) 0.0001(3) -0.0068(3)
C10 0.0210(4) 0.0248(5) 0.0180(4) 0.0000(4) 0.0015(3) -0.0122(4)
C11 0.0302(5) 0.0187(5) 0.0171(4) 0.0020(3) 0.0017(4) -0.0127(4)
C12 0.0284(5) 0.0141(4) 0.0204(4) 0.0027(3) 0.0028(4) -0.0050(4)
C51 0.0177(4) 0.0267(6) 0.0287(5) -0.0045(4) 0.0024(4) -0.0100(4)
O51 0.0151(3) 0.0175(4) 0.0191(3) 0.0005(3) -0.0011(2) -0.0047(3)
Cl1 0.01538(9) 0.01562(10) 0.01663(10) 0.00052(7) 0.00143(7) -0.00398(8)
O1 0.0186(4) 0.0483(6) 0.0295(5) 0.0157(4) 0.0061(3) 0.0081(4)
O2 0.0333(5) 0.0471(6) 0.0166(4) -0.0008(4) 0.0055(3) -0.0093(5)
O3 0.0326(5) 0.0420(6) 0.0462(6) -0.0180(5) 0.0046(4) -0.0222(5)
O4 0.0429(5) 0.0160(4) 0.0335(5) 0.0007(3) 0.0150(4) -0.0071(4)

_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
Ni1 O51 2.0637(8) . ?
Ni1 O51 2.0637(8) 2 ?
Ni1 N2 2.0738(9) . ?
Ni1 N2 2.0738(9) 2 ?
Ni1 N1 2.1026(8) 2 ?
Ni1 N1 2.1026(8) . ?
N1 C1 1.3385(13) . ?
N1 C5 1.3556(13) . ?
N2 C6 1.3168(13) . ?
N2 N3 1.3668(12) . ?
N3 C7 1.3058(13) . ?
N4 C12 1.3394(14) . ?
N4 C8 1.3423(14) . ?
S1 C6 1.7100(10) . ?
S1 C7 1.7337(10) . ?
C1 C2 1.3914(14) . ?
C2 C3 1.3872(15) . ?
C3 C4 1.3930(15) . ?
C4 C5 1.3838(13) . ?
C5 C6 1.4622(13) . ?
C7 C8 1.4677(14) . ?
C8 C9 1.3905(14) . ?
C9 C10 1.3888(16) . ?
C10 C11 1.3892(17) . ?
C11 C12 1.3891(17) . ?
C51 O51 1.4402(14) . ?
Cl1 O3 1.4241(11) . ?
Cl1 O4 1.4321(10) . ?
Cl1 O2 1.4376(9) . ?
Cl1 O1 1.4550(9) . ?

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
O51 Ni1 O51 180.0 . 2 ?
O51 Ni1 N2 91.80(3) . . ?
O51 Ni1 N2 88.20(3) 2 . ?
O51 Ni1 N2 88.20(3) . 2 ?
O51 Ni1 N2 91.80(3) 2 2 ?
N2 Ni1 N2 180.0 . 2 ?
O51 Ni1 N1 89.85(3) . 2 ?
O51 Ni1 N1 90.15(3) 2 2 ?
N2 Ni1 N1 100.77(3) . 2 ?
N2 Ni1 N1 79.23(3) 2 2 ?
O51 Ni1 N1 90.15(3) . . ?
O51 Ni1 N1 89.84(3) 2 . ?
N2 Ni1 N1 79.23(3) . . ?
N2 Ni1 N1 100.77(3) 2 . ?
N1 Ni1 N1 180.0 2 . ?
C1 N1 C5 117.36(8) . . ?
C1 N1 Ni1 128.69(7) . . ?
C5 N1 Ni1 113.87(6) . . ?
C6 N2 N3 113.76(8) . . ?
C6 N2 Ni1 113.27(7) . . ?
N3 N2 Ni1 132.97(6) . . ?
C7 N3 N2 111.16(8) . . ?
C12 N4 C8 116.73(10) . . ?
C6 S1 C7 86.91(5) . . ?
N1 C1 C2 122.86(10) . . ?
C3 C2 C1 119.36(9) . . ?
C2 C3 C4 118.39(9) . . ?
C5 C4 C3 118.67(9) . . ?
N1 C5 C4 123.36(9) . . ?
N1 C5 C6 113.90(8) . . ?
C4 C5 C6 122.74(9) . . ?
N2 C6 C5 119.56(9) . . ?
N2 C6 S1 113.50(7) . . ?
C5 C6 S1 126.94(7) . . ?
N3 C7 C8 124.87(9) . . ?
N3 C7 S1 114.66(7) . . ?
C8 C7 S1 120.46(7) . . ?
N4 C8 C9 124.39(10) . . ?
N4 C8 C7 114.62(9) . . ?
C9 C8 C7 120.99(9) . . ?
C10 C9 C8 117.89(10) . . ?
C9 C10 C11 118.63(10) . . ?
C12 C11 C10 119.11(10) . . ?
N4 C12 C11 123.25(11) . . ?
C51 O51 Ni1 121.94(7) . . ?
O3 Cl1 O4 108.91(8) . . ?
O3 Cl1 O2 110.31(7) . . ?
O4 Cl1 O2 110.05(7) . . ?
O3 Cl1 O1 108.84(7) . . ?
O4 Cl1 O1 108.78(6) . . ?
O2 Cl1 O1 109.92(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O51 Ni1 N1 C1 -88.51(9) . . . . ?
O51 Ni1 N1 C1 91.49(9) 2 . . . ?
N2 Ni1 N1 C1 179.69(10) . . . . ?
N2 Ni1 N1 C1 -0.31(10) 2 . . . ?
O51 Ni1 N1 C5 87.88(7) . . . . ?
O51 Ni1 N1 C5 -92.12(7) 2 . . . ?
N2 Ni1 N1 C5 -3.92(7) . . . . ?
N2 Ni1 N1 C5 176.08(7) 2 . . . ?
O51 Ni1 N2 C6 -87.20(7) . . . . ?
O51 Ni1 N2 C6 92.80(7) 2 . . . ?
N1 Ni1 N2 C6 -177.39(7) 2 . . . ?
N1 Ni1 N2 C6 2.61(7) . . . . ?
O51 Ni1 N2 N3 93.77(9) . . . . ?
O51 Ni1 N2 N3 -86.24(9) 2 . . . ?
N1 Ni1 N2 N3 3.58(10) 2 . . . ?
N1 Ni1 N2 N3 -176.42(10) . . . . ?
C6 N2 N3 C7 0.93(13) . . . . ?
Ni1 N2 N3 C7 179.96(7) . . . . ?
C5 N1 C1 C2 0.16(16) . . . . ?
Ni1 N1 C1 C2 176.45(8) . . . . ?
N1 C1 C2 C3 -0.34(17) . . . . ?
C1 C2 C3 C4 0.04(16) . . . . ?
C2 C3 C4 C5 0.42(15) . . . . ?
C1 N1 C5 C4 0.33(15) . . . . ?
Ni1 N1 C5 C4 -176.50(8) . . . . ?
C1 N1 C5 C6 -178.72(9) . . . . ?
Ni1 N1 C5 C6 4.44(11) . . . . ?
C3 C4 C5 N1 -0.63(15) . . . . ?
C3 C4 C5 C6 178.35(9) . . . . ?
N3 N2 C6 C5 178.16(8) . . . . ?
Ni1 N2 C6 C5 -1.07(12) . . . . ?
N3 N2 C6 S1 -1.40(11) . . . . ?
Ni1 N2 C6 S1 179.37(4) . . . . ?
N1 C5 C6 N2 -2.33(14) . . . . ?
C4 C5 C6 N2 178.61(10) . . . . ?
N1 C5 C6 S1 177.17(7) . . . . ?
C4 C5 C6 S1 -1.89(15) . . . . ?
C7 S1 C6 N2 1.10(8) . . . . ?
C7 S1 C6 C5 -178.42(9) . . . . ?
N2 N3 C7 C8 -178.64(9) . . . . ?
N2 N3 C7 S1 -0.06(11) . . . . ?
C6 S1 C7 N3 -0.58(8) . . . . ?
C6 S1 C7 C8 178.07(9) . . . . ?
C12 N4 C8 C9 -0.55(16) . . . . ?
C12 N4 C8 C7 -179.65(10) . . . . ?
N3 C7 C8 N4 -162.66(10) . . . . ?
S1 C7 C8 N4 18.84(13) . . . . ?
N3 C7 C8 C9 18.21(16) . . . . ?
S1 C7 C8 C9 -160.29(8) . . . . ?
N4 C8 C9 C10 0.01(16) . . . . ?
C7 C8 C9 C10 179.05(10) . . . . ?
C8 C9 C10 C11 0.32(16) . . . . ?
C9 C10 C11 C12 -0.11(17) . . . . ?
C8 N4 C12 C11 0.78(17) . . . . ?
C10 C11 C12 N4 -0.47(18) . . . . ?
N2 Ni1 O51 C51 119.17(8) . . . . ?
N2 Ni1 O51 C51 -60.83(8) 2 . . . ?
N1 Ni1 O51 C51 -140.05(8) 2 . . . ?
N1 Ni1 O51 C51 39.95(8) . . . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        39.33
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.598
_refine_diff_density_rms         0.091