# Supplementary Material (ESI) for Dalton Transactions
# This journal is (c) The Royal Society of Chemistry 2010

data_global

_journal_coden_Cambridge         222

loop_
_publ_author_name
'Akhil R. Chakravarty'
'Rajan R Dighe'
'Debojyoti Lahiri'
'Ritankar Majumdar'
'Sovan Roy'
'Sounik Saha'

_publ_contact_author_name        'Akhil R. Chakravarty'
_publ_contact_author_email       ARC@IPC.IISC.ERNET.IN

_publ_section_title              
;
Anaerobic DNA cleavage activity in red light
and photocytotoxicity of (pyridine-2-thiol)cobalt(III)
complexes of phenanthroline bases
;

# Attachment 'dev21mcif.doc'

data_arc1
_database_code_depnum_ccdc_archive 'CCDC 746143'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H20 Cl1.5 Co F3 N5 O6 P0.5 S'
_chemical_formula_sum            'C29 H20 Cl1.5 Co F3 N5 O6 P0.5 S'
_chemical_formula_weight         751.15

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'
P P 0.1023 0.0942 '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           Orthorhombic
_symmetry_space_group_name_H-M   Pbcn

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

_cell_length_a                   32.574(7)
_cell_length_b                   15.321(3)
_cell_length_c                   11.775(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5877(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.698
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3040
_exptl_absorpt_coefficient_mu    0.893
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.8417
_exptl_absorpt_correction_T_max  0.9824
_exptl_absorpt_process_details   SADABS(Sheldrick,1997)

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Smart CCD Area Detector'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 0.3
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39553
_diffrn_reflns_av_R_equivalents  0.2165
_diffrn_reflns_av_sigmaI/netI    0.1420
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5081
_reflns_number_gt                2267
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker Smart'
_computing_cell_refinement       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia,1999)'

_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^)+(0.0953P)^2^+1.5062P] 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         5081
_refine_ls_number_parameters     410
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2101
_refine_ls_R_factor_gt           0.0941
_refine_ls_wR_factor_ref         0.2317
_refine_ls_wR_factor_gt          0.1785
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.037
_refine_ls_shift/su_mean         0.004

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 0.63372(3) 0.22000(8) 0.69145(9) 0.0460(4) Uani 1 1 d . . .
Cl1 Cl 0.78069(10) 0.1546(3) 0.6395(3) 0.0893(10) Uani 1 1 d . . .
Cl2 Cl 0.5000 0.0834(3) 1.2500 0.0801(12) Uani 1 2 d S . .
S1 S 0.67966(8) 0.23607(19) 0.5461(2) 0.0706(8) Uani 1 1 d . . .
P1 P 0.5000 0.4558(3) 0.7500 0.0829(15) Uani 1 2 d S . .
F1 F 0.5000 0.535(3) 0.7500 0.401(17) Uiso 1 2 d S . .
F2 F 0.5000 0.3662(9) 0.7500 0.154(4) Uiso 1 2 d S . .
F3 F 0.4997(4) 0.4668(9) 0.6359(15) 0.254(6) Uiso 1 1 d . . .
F4 F 0.4511(5) 0.4659(9) 0.7499(12) 0.261(6) Uiso 1 1 d . . .
O1 O 0.7679(4) 0.2145(10) 0.7142(12) 0.236(8) Uani 1 1 d . . .
O2 O 0.7751(4) 0.1783(8) 0.5256(10) 0.191(6) Uani 1 1 d . . .
O3 O 0.8214(3) 0.1440(10) 0.6485(10) 0.221(8) Uani 1 1 d . . .
O4 O 0.7549(4) 0.0847(8) 0.6513(9) 0.165(4) Uani 1 1 d . . .
O5 O 0.4750(5) 0.1360(11) 1.2078(18) 0.285(10) Uani 1 1 d . . .
O6 O 0.4847(6) 0.0342(12) 1.3226(17) 0.311(11) Uani 1 1 d . . .
N1 N 0.6481(2) 0.3274(5) 0.7712(7) 0.056(2) Uani 1 1 d . . .
N3 N 0.6679(2) 0.1484(5) 0.7923(6) 0.0481(19) Uani 1 1 d . . .
N2 N 0.5868(2) 0.2178(5) 0.8003(6) 0.0470(17) Uani 1 1 d . . .
N4 N 0.6192(2) 0.1081(5) 0.6249(6) 0.0455(18) Uani 1 1 d . . .
N5 N 0.6061(2) 0.2844(5) 0.5757(6) 0.0525(19) Uani 1 1 d . . .
C24 C 0.6652(2) 0.0611(6) 0.7681(7) 0.044(2) Uani 1 1 d . . .
C16 C 0.6857(3) -0.0028(6) 0.8250(8) 0.051(2) Uani 1 1 d . . .
C19 C 0.6338(3) -0.0455(6) 0.6395(8) 0.056(2) Uani 1 1 d . . .
C10 C 0.5559(3) 0.1623(6) 0.8133(8) 0.056(2) Uani 1 1 d . . .
H10 H 0.5527 0.1172 0.7612 0.067 Uiso 1 1 calc R . .
C11 C 0.5907(3) 0.2850(7) 0.8744(7) 0.050(2) Uani 1 1 d . . .
C2 C 0.6868(5) 0.4551(8) 0.8212(14) 0.104(5) Uani 1 1 d . . .
H2 H 0.7088 0.4919 0.8065 0.125 Uiso 1 1 calc R . .
C15 C 0.7101(3) 0.0220(9) 0.9163(9) 0.073(3) Uani 1 1 d . . .
H15 H 0.7234 -0.0194 0.9607 0.087 Uiso 1 1 calc R . .
C12 C 0.6227(3) 0.3455(6) 0.8583(8) 0.051(2) Uani 1 1 d . . .
C29 C 0.5696(3) 0.3209(6) 0.5605(8) 0.056(3) Uani 1 1 d . . .
H29 H 0.5501 0.3192 0.6182 0.067 Uiso 1 1 calc R . .
C7 C 0.5637(4) 0.2978(8) 0.9656(9) 0.069(3) Uani 1 1 d . . .
C21 C 0.5887(3) 0.0068(7) 0.4965(9) 0.061(3) Uani 1 1 d . . .
H21 H 0.5711 -0.0029 0.4356 0.073 Uiso 1 1 calc R . .
C4 C 0.6277(4) 0.4131(8) 0.9323(10) 0.073(3) Uani 1 1 d . . .
C18 C 0.6557(4) -0.1117(6) 0.7000(9) 0.071(3) Uani 1 1 d . . .
H18 H 0.6530 -0.1698 0.6781 0.085 Uiso 1 1 calc R . .
C28 C 0.5606(4) 0.3615(7) 0.4584(11) 0.079(3) Uani 1 1 d . . .
H28 H 0.5356 0.3898 0.4482 0.095 Uiso 1 1 calc R . .
C23 C 0.6387(3) 0.0400(6) 0.6758(7) 0.046(2) Uani 1 1 d . . .
C9 C 0.5284(3) 0.1693(9) 0.9015(9) 0.075(3) Uani 1 1 d . . .
H9 H 0.5074 0.1286 0.9095 0.090 Uiso 1 1 calc R . .
C27 C 0.5892(4) 0.3594(7) 0.3722(10) 0.079(3) Uani 1 1 d . . .
H27 H 0.5830 0.3851 0.3027 0.094 Uiso 1 1 calc R . .
C25 C 0.6362(3) 0.2858(6) 0.4924(8) 0.063(3) Uani 1 1 d . . .
C13 C 0.6926(3) 0.1683(7) 0.8759(8) 0.060(3) Uani 1 1 d . . .
H13 H 0.6960 0.2269 0.8942 0.072 Uiso 1 1 calc R . .
C26 C 0.6268(4) 0.3200(7) 0.3867(9) 0.084(4) Uani 1 1 d . . .
H26 H 0.6454 0.3163 0.3271 0.101 Uiso 1 1 calc R . .
C22 C 0.5954(3) 0.0921(7) 0.5364(8) 0.056(3) Uani 1 1 d . . .
H22 H 0.5827 0.1386 0.4996 0.067 Uiso 1 1 calc R . .
C20 C 0.6078(3) -0.0606(7) 0.5466(10) 0.074(3) Uani 1 1 d . . .
H20 H 0.6037 -0.1171 0.5199 0.089 Uiso 1 1 calc R . .
C6 C 0.5683(5) 0.3706(10) 1.0397(10) 0.091(4) Uani 1 1 d . . .
H6 H 0.5499 0.3797 1.0989 0.109 Uiso 1 1 calc R . .
C3 C 0.6610(5) 0.4693(8) 0.9107(14) 0.104(5) Uani 1 1 d . . .
H3 H 0.6655 0.5169 0.9581 0.125 Uiso 1 1 calc R . .
C1 C 0.6785(4) 0.3822(7) 0.7521(9) 0.074(3) Uani 1 1 d . . .
H1 H 0.6954 0.3722 0.6897 0.089 Uiso 1 1 calc R . .
C5 C 0.5993(5) 0.4250(9) 1.0225(11) 0.090(4) Uani 1 1 d . . .
H5 H 0.6026 0.4723 1.0711 0.108 Uiso 1 1 calc R . .
C17 C 0.6802(3) -0.0914(7) 0.7879(9) 0.074(3) Uani 1 1 d . . .
H17 H 0.6939 -0.1359 0.8258 0.088 Uiso 1 1 calc R . .
C8 C 0.5320(4) 0.2367(10) 0.9777(9) 0.085(4) Uani 1 1 d . . .
H8 H 0.5135 0.2417 1.0375 0.102 Uiso 1 1 calc R . .
C14 C 0.7137(3) 0.1072(9) 0.9381(8) 0.066(3) Uani 1 1 d . . .
H14 H 0.7309 0.1255 0.9965 0.079 Uiso 1 1 calc R . .

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 0.0473(7) 0.0482(8) 0.0425(6) 0.0004(6) -0.0040(6) -0.0010(7)
Cl1 0.066(2) 0.111(3) 0.090(2) 0.025(2) 0.0071(17) -0.009(2)
Cl2 0.090(3) 0.070(3) 0.080(3) 0.000 0.019(3) 0.000
S1 0.0592(17) 0.086(2) 0.0664(17) 0.0001(15) 0.0126(14) -0.0011(15)
P1 0.130(5) 0.056(3) 0.063(3) 0.000 0.006(3) 0.000
O1 0.192(12) 0.268(15) 0.246(15) -0.170(14) 0.137(11) -0.107(11)
O2 0.220(13) 0.207(12) 0.148(10) 0.103(9) 0.066(9) 0.087(10)
O3 0.059(7) 0.43(2) 0.171(10) -0.145(13) -0.001(6) 0.012(9)
O4 0.169(10) 0.169(10) 0.156(9) 0.038(8) -0.023(8) -0.059(9)
O5 0.223(17) 0.229(17) 0.40(3) 0.103(17) -0.118(16) 0.059(12)
O6 0.36(2) 0.240(18) 0.33(2) 0.119(17) 0.191(19) 0.009(17)
N1 0.056(5) 0.053(5) 0.059(5) 0.005(4) -0.012(4) -0.009(5)
N3 0.043(5) 0.057(5) 0.044(4) -0.001(4) -0.005(4) 0.003(4)
N2 0.056(5) 0.042(4) 0.044(4) 0.002(4) -0.003(4) 0.009(4)
N4 0.043(4) 0.052(5) 0.041(4) 0.003(4) 0.000(4) 0.009(4)
N5 0.065(6) 0.047(5) 0.045(4) 0.003(4) 0.001(4) -0.006(5)
C24 0.039(5) 0.053(7) 0.039(5) 0.002(5) 0.012(4) 0.002(5)
C16 0.052(6) 0.053(7) 0.048(6) 0.014(5) 0.005(5) 0.016(5)
C19 0.057(6) 0.052(7) 0.058(6) -0.002(5) 0.009(5) 0.009(6)
C10 0.062(7) 0.043(6) 0.062(6) 0.003(5) -0.008(6) 0.003(5)
C11 0.058(6) 0.053(6) 0.039(5) 0.009(5) -0.003(5) 0.028(6)
C2 0.135(13) 0.060(9) 0.118(11) -0.009(9) -0.040(11) -0.035(8)
C15 0.054(7) 0.102(10) 0.062(8) 0.021(7) 0.011(6) 0.018(7)
C12 0.064(7) 0.035(6) 0.053(6) -0.002(5) -0.022(5) 0.004(5)
C29 0.053(7) 0.048(6) 0.066(7) 0.000(5) -0.007(5) 0.023(5)
C7 0.060(7) 0.077(9) 0.070(8) 0.011(7) -0.008(6) 0.011(7)
C21 0.053(6) 0.064(8) 0.066(7) -0.010(6) -0.004(5) -0.012(6)
C4 0.092(9) 0.060(8) 0.067(8) -0.010(6) -0.036(7) 0.019(8)
C18 0.108(9) 0.036(6) 0.069(7) -0.002(6) 0.006(7) 0.008(6)
C28 0.074(8) 0.067(8) 0.096(9) 0.017(7) -0.025(8) 0.002(6)
C23 0.047(6) 0.049(6) 0.042(5) 0.007(5) 0.018(5) 0.008(5)
C9 0.042(6) 0.118(10) 0.066(7) 0.038(7) 0.016(6) 0.013(6)
C27 0.101(10) 0.069(8) 0.066(7) 0.025(6) -0.014(8) 0.007(7)
C25 0.081(7) 0.056(6) 0.052(6) -0.002(5) -0.002(6) -0.019(6)
C13 0.046(6) 0.084(8) 0.052(6) -0.002(6) -0.013(5) 0.018(5)
C26 0.128(11) 0.073(8) 0.050(7) -0.001(6) -0.002(7) -0.014(8)
C22 0.052(6) 0.057(7) 0.059(6) -0.003(5) -0.011(5) 0.003(5)
C20 0.084(8) 0.052(7) 0.087(8) -0.017(7) -0.001(7) -0.013(6)
C6 0.100(11) 0.104(11) 0.069(8) -0.030(8) -0.022(8) 0.061(9)
C3 0.162(15) 0.045(8) 0.106(11) -0.007(8) -0.071(11) 0.021(10)
C1 0.088(9) 0.067(8) 0.068(7) 0.011(6) -0.014(6) -0.026(7)
C5 0.108(11) 0.082(10) 0.079(10) -0.035(8) -0.035(9) 0.051(9)
C17 0.092(9) 0.064(8) 0.065(7) 0.033(6) 0.019(6) 0.032(7)
C8 0.095(10) 0.117(11) 0.043(6) -0.002(7) -0.006(6) 0.069(9)
C14 0.036(6) 0.110(10) 0.052(6) -0.001(7) -0.012(5) -0.004(6)

_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 N5 1.907(7) . ?
Co1 N4 1.944(7) . ?
Co1 N1 1.951(8) . ?
Co1 N3 1.963(7) . ?
Co1 N2 1.995(7) . ?
Co1 S1 2.287(3) . ?
Cl1 O1 1.337(10) . ?
Cl1 O3 1.342(10) . ?
Cl1 O4 1.370(10) . ?
Cl1 O2 1.401(11) . ?
Cl2 O5 1.248(12) . ?
Cl2 O5 1.248(13) 4_657 ?
Cl2 O6 1.244(14) . ?
Cl2 O6 1.244(14) 4_657 ?
S1 C25 1.728(11) . ?
P1 F1 1.22(4) . ?
P1 F3 1.354(18) 4_656 ?
P1 F3 1.354(18) . ?
P1 F2 1.373(13) . ?
P1 F4 1.600(16) . ?
P1 F4 1.600(16) 4_656 ?
F1 F3 1.71(2) . ?
F1 F3 1.71(2) 4_656 ?
N1 C1 1.319(11) . ?
N1 C12 1.345(11) . ?
N3 C13 1.307(10) . ?
N3 C24 1.369(10) . ?
N2 C10 1.328(10) . ?
N2 C11 1.354(11) . ?
N4 C22 1.323(10) . ?
N4 C23 1.359(10) . ?
N5 C29 1.326(10) . ?
N5 C25 1.386(11) . ?
C24 C16 1.362(12) . ?
C24 C23 1.425(11) . ?
C16 C15 1.388(14) . ?
C16 C17 1.438(14) . ?
C19 C23 1.386(12) . ?
C19 C20 1.404(13) . ?
C19 C18 1.432(13) . ?
C10 C9 1.376(13) . ?
C10 H10 0.9300 . ?
C11 C7 1.402(13) . ?
C11 C12 1.410(13) . ?
C2 C3 1.365(17) . ?
C2 C1 1.407(15) . ?
C2 H2 0.9300 . ?
C15 C14 1.336(14) . ?
C15 H15 0.9300 . ?
C12 C4 1.364(13) . ?
C29 C28 1.385(13) . ?
C29 H29 0.9300 . ?
C7 C8 1.401(15) . ?
C7 C6 1.423(15) . ?
C21 C20 1.341(13) . ?
C21 C22 1.406(12) . ?
C21 H21 0.9300 . ?
C4 C3 1.408(17) . ?
C4 C5 1.420(16) . ?
C18 C17 1.342(14) . ?
C18 H18 0.9300 . ?
C28 C27 1.379(15) . ?
C28 H28 0.9300 . ?
C9 C8 1.373(15) . ?
C9 H9 0.9300 . ?
C27 C26 1.376(15) . ?
C27 H27 0.9300 . ?
C25 C26 1.384(13) . ?
C13 C14 1.373(13) . ?
C13 H13 0.9300 . ?
C26 H26 0.9300 . ?
C22 H22 0.9300 . ?
C20 H20 0.9300 . ?
C6 C5 1.325(16) . ?
C6 H6 0.9300 . ?
C3 H3 0.9300 . ?
C1 H1 0.9300 . ?
C5 H5 0.9300 . ?
C17 H17 0.9300 . ?
C8 H8 0.9300 . ?
C14 H14 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Co1 N4 93.1(3) . . ?
N5 Co1 N1 91.2(3) . . ?
N4 Co1 N1 175.0(3) . . ?
N5 Co1 N3 171.3(3) . . ?
N4 Co1 N3 83.6(3) . . ?
N1 Co1 N3 92.6(3) . . ?
N5 Co1 N2 96.1(3) . . ?
N4 Co1 N2 93.4(3) . . ?
N1 Co1 N2 83.6(3) . . ?
N3 Co1 N2 92.1(3) . . ?
N5 Co1 S1 73.6(2) . . ?
N4 Co1 S1 87.2(2) . . ?
N1 Co1 S1 96.5(3) . . ?
N3 Co1 S1 98.2(2) . . ?
N2 Co1 S1 169.7(2) . . ?
O1 Cl1 O3 109.8(8) . . ?
O1 Cl1 O4 106.2(8) . . ?
O3 Cl1 O4 120.3(9) . . ?
O1 Cl1 O2 114.3(10) . . ?
O3 Cl1 O2 103.6(8) . . ?
O4 Cl1 O2 102.7(8) . . ?
O5 Cl2 O5 99.7(17) . 4_657 ?
O5 Cl2 O6 113.7(12) . . ?
O5 Cl2 O6 112.3(14) 4_657 . ?
O5 Cl2 O6 112.3(14) . 4_657 ?
O5 Cl2 O6 113.7(12) 4_657 4_657 ?
O6 Cl2 O6 105.4(18) . 4_657 ?
C25 S1 Co1 77.6(3) . . ?
F1 P1 F3 82.8(7) . 4_656 ?
F1 P1 F3 82.8(7) . . ?
F3 P1 F3 165.7(13) 4_656 . ?
F1 P1 F2 180.000(7) . . ?
F3 P1 F2 97.2(7) 4_656 . ?
F3 P1 F2 97.2(7) . . ?
F1 P1 F4 84.5(5) . . ?
F3 P1 F4 89.7(8) 4_656 . ?
F3 P1 F4 88.9(8) . . ?
F2 P1 F4 95.5(5) . . ?
F1 P1 F4 84.5(5) . 4_656 ?
F3 P1 F4 88.9(8) 4_656 4_656 ?
F3 P1 F4 89.7(8) . 4_656 ?
F2 P1 F4 95.5(5) . 4_656 ?
F4 P1 F4 168.9(11) . 4_656 ?
P1 F1 F3 52.0(12) . . ?
P1 F1 F3 52.0(12) . 4_656 ?
F3 F1 F3 104(2) . 4_656 ?
P1 F3 F1 45.1(13) . . ?
C1 N1 C12 117.4(9) . . ?
C1 N1 Co1 129.4(8) . . ?
C12 N1 Co1 113.2(6) . . ?
C13 N3 C24 115.1(8) . . ?
C13 N3 Co1 132.3(7) . . ?
C24 N3 Co1 112.5(6) . . ?
C10 N2 C11 118.9(8) . . ?
C10 N2 Co1 131.8(7) . . ?
C11 N2 Co1 109.3(6) . . ?
C22 N4 C23 118.6(8) . . ?
C22 N4 Co1 128.6(6) . . ?
C23 N4 Co1 112.8(6) . . ?
C29 N5 C25 122.1(8) . . ?
C29 N5 Co1 137.5(7) . . ?
C25 N5 Co1 100.4(6) . . ?
C16 C24 N3 124.6(9) . . ?
C16 C24 C23 120.6(9) . . ?
N3 C24 C23 114.8(8) . . ?
C24 C16 C15 117.7(10) . . ?
C24 C16 C17 117.9(9) . . ?
C15 C16 C17 124.4(10) . . ?
C23 C19 C20 117.7(9) . . ?
C23 C19 C18 117.4(9) . . ?
C20 C19 C18 124.9(10) . . ?
N2 C10 C9 122.1(10) . . ?
N2 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
N2 C11 C7 122.8(10) . . ?
N2 C11 C12 118.8(8) . . ?
C7 C11 C12 118.4(10) . . ?
C3 C2 C1 117.1(13) . . ?
C3 C2 H2 121.4 . . ?
C1 C2 H2 121.4 . . ?
C14 C15 C16 117.8(10) . . ?
C14 C15 H15 121.1 . . ?
C16 C15 H15 121.1 . . ?
N1 C12 C4 124.8(11) . . ?
N1 C12 C11 114.9(8) . . ?
C4 C12 C11 120.1(11) . . ?
N5 C29 C28 119.8(10) . . ?
N5 C29 H29 120.1 . . ?
C28 C29 H29 120.1 . . ?
C8 C7 C11 116.5(11) . . ?
C8 C7 C6 122.6(13) . . ?
C11 C7 C6 120.9(12) . . ?
C20 C21 C22 119.8(10) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C12 C4 C3 116.1(12) . . ?
C12 C4 C5 119.9(13) . . ?
C3 C4 C5 124.0(13) . . ?
C17 C18 C19 121.0(9) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C27 C28 C29 119.0(10) . . ?
C27 C28 H28 120.5 . . ?
C29 C28 H28 120.5 . . ?
N4 C23 C19 122.4(9) . . ?
N4 C23 C24 116.3(8) . . ?
C19 C23 C24 121.3(9) . . ?
C10 C9 C8 119.7(11) . . ?
C10 C9 H9 120.1 . . ?
C8 C9 H9 120.1 . . ?
C26 C27 C28 121.4(10) . . ?
C26 C27 H27 119.3 . . ?
C28 C27 H27 119.3 . . ?
N5 C25 C26 119.1(10) . . ?
N5 C25 S1 108.3(7) . . ?
C26 C25 S1 132.5(9) . . ?
N3 C13 C14 123.4(10) . . ?
N3 C13 H13 118.3 . . ?
C14 C13 H13 118.3 . . ?
C27 C26 C25 118.3(11) . . ?
C27 C26 H26 120.9 . . ?
C25 C26 H26 120.9 . . ?
N4 C22 C21 121.7(9) . . ?
N4 C22 H22 119.1 . . ?
C21 C22 H22 119.1 . . ?
C21 C20 C19 119.6(10) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C5 C6 C7 118.7(13) . . ?
C5 C6 H6 120.7 . . ?
C7 C6 H6 120.7 . . ?
C2 C3 C4 121.0(13) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
N1 C1 C2 123.4(12) . . ?
N1 C1 H1 118.3 . . ?
C2 C1 H1 118.3 . . ?
C6 C5 C4 122.0(13) . . ?
C6 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
C18 C17 C16 121.9(9) . . ?
C18 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
C9 C8 C7 120.0(11) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C15 C14 C13 121.3(10) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?

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
N5 Co1 S1 C25 -2.1(4) . . . . ?
N4 Co1 S1 C25 91.9(4) . . . . ?
N1 Co1 S1 C25 -91.4(4) . . . . ?
N3 Co1 S1 C25 175.0(4) . . . . ?
N2 Co1 S1 C25 -1.7(15) . . . . ?
F3 P1 F1 F3 180.000(5) 4_656 . . . ?
F2 P1 F1 F3 -90(100) . . . . ?
F4 P1 F1 F3 -89.6(8) . . . . ?
F4 P1 F1 F3 90.4(8) 4_656 . . . ?
F3 P1 F1 F3 180.000(7) . . . 4_656 ?
F2 P1 F1 F3 90(100) . . . 4_656 ?
F4 P1 F1 F3 90.4(8) . . . 4_656 ?
F4 P1 F1 F3 -89.6(8) 4_656 . . 4_656 ?
F3 P1 F3 F1 -0.001(12) 4_656 . . . ?
F2 P1 F3 F1 180.000(11) . . . . ?
F4 P1 F3 F1 84.6(5) . . . . ?
F4 P1 F3 F1 -84.5(5) 4_656 . . . ?
F3 F1 F3 P1 0.000(6) 4_656 . . . ?
N5 Co1 N1 C1 -81.8(9) . . . . ?
N4 Co1 N1 C1 130(3) . . . . ?
N3 Co1 N1 C1 90.3(8) . . . . ?
N2 Co1 N1 C1 -177.8(9) . . . . ?
S1 Co1 N1 C1 -8.2(8) . . . . ?
N5 Co1 N1 C12 98.8(6) . . . . ?
N4 Co1 N1 C12 -50(4) . . . . ?
N3 Co1 N1 C12 -89.0(6) . . . . ?
N2 Co1 N1 C12 2.8(6) . . . . ?
S1 Co1 N1 C12 172.5(6) . . . . ?
N5 Co1 N3 C13 112(2) . . . . ?
N4 Co1 N3 C13 179.5(8) . . . . ?
N1 Co1 N3 C13 -3.7(8) . . . . ?
N2 Co1 N3 C13 -87.4(8) . . . . ?
S1 Co1 N3 C13 93.2(8) . . . . ?
N5 Co1 N3 C24 -68(2) . . . . ?
N4 Co1 N3 C24 0.2(5) . . . . ?
N1 Co1 N3 C24 177.0(6) . . . . ?
N2 Co1 N3 C24 93.3(6) . . . . ?
S1 Co1 N3 C24 -86.1(5) . . . . ?
N5 Co1 N2 C10 88.9(8) . . . . ?
N4 Co1 N2 C10 -4.6(8) . . . . ?
N1 Co1 N2 C10 179.4(8) . . . . ?
N3 Co1 N2 C10 -88.3(8) . . . . ?
S1 Co1 N2 C10 88.5(16) . . . . ?
N5 Co1 N2 C11 -94.6(5) . . . . ?
N4 Co1 N2 C11 171.9(5) . . . . ?
N1 Co1 N2 C11 -4.1(5) . . . . ?
N3 Co1 N2 C11 88.2(5) . . . . ?
S1 Co1 N2 C11 -95.0(14) . . . . ?
N5 Co1 N4 C22 -5.1(8) . . . . ?
N1 Co1 N4 C22 144(3) . . . . ?
N3 Co1 N4 C22 -177.0(8) . . . . ?
N2 Co1 N4 C22 91.2(7) . . . . ?
S1 Co1 N4 C22 -78.5(7) . . . . ?
N5 Co1 N4 C23 171.3(6) . . . . ?
N1 Co1 N4 C23 -40(4) . . . . ?
N3 Co1 N4 C23 -0.6(5) . . . . ?
N2 Co1 N4 C23 -92.3(5) . . . . ?
S1 Co1 N4 C23 97.9(5) . . . . ?
N4 Co1 N5 C29 95.1(9) . . . . ?
N1 Co1 N5 C29 -82.3(9) . . . . ?
N3 Co1 N5 C29 162.3(18) . . . . ?
N2 Co1 N5 C29 1.4(9) . . . . ?
S1 Co1 N5 C29 -178.7(10) . . . . ?
N4 Co1 N5 C25 -83.6(6) . . . . ?
N1 Co1 N5 C25 99.0(6) . . . . ?
N3 Co1 N5 C25 -16(2) . . . . ?
N2 Co1 N5 C25 -177.3(6) . . . . ?
S1 Co1 N5 C25 2.6(5) . . . . ?
C13 N3 C24 C16 0.6(12) . . . . ?
Co1 N3 C24 C16 180.0(7) . . . . ?
C13 N3 C24 C23 -179.2(7) . . . . ?
Co1 N3 C24 C23 0.2(8) . . . . ?
N3 C24 C16 C15 2.2(13) . . . . ?
C23 C24 C16 C15 -178.0(8) . . . . ?
N3 C24 C16 C17 -178.9(8) . . . . ?
C23 C24 C16 C17 0.9(12) . . . . ?
C11 N2 C10 C9 -1.9(12) . . . . ?
Co1 N2 C10 C9 174.3(6) . . . . ?
C10 N2 C11 C7 0.9(12) . . . . ?
Co1 N2 C11 C7 -176.1(7) . . . . ?
C10 N2 C11 C12 -178.0(8) . . . . ?
Co1 N2 C11 C12 5.0(9) . . . . ?
C24 C16 C15 C14 -3.9(14) . . . . ?
C17 C16 C15 C14 177.2(9) . . . . ?
C1 N1 C12 C4 -4.2(13) . . . . ?
Co1 N1 C12 C4 175.2(7) . . . . ?
C1 N1 C12 C11 179.7(8) . . . . ?
Co1 N1 C12 C11 -0.9(9) . . . . ?
N2 C11 C12 N1 -2.9(11) . . . . ?
C7 C11 C12 N1 178.1(7) . . . . ?
N2 C11 C12 C4 -179.2(8) . . . . ?
C7 C11 C12 C4 1.8(13) . . . . ?
C25 N5 C29 C28 0.5(13) . . . . ?
Co1 N5 C29 C28 -178.0(7) . . . . ?
N2 C11 C7 C8 0.4(13) . . . . ?
C12 C11 C7 C8 179.4(8) . . . . ?
N2 C11 C7 C6 -178.4(8) . . . . ?
C12 C11 C7 C6 0.5(13) . . . . ?
N1 C12 C4 C3 3.0(14) . . . . ?
C11 C12 C4 C3 178.9(9) . . . . ?
N1 C12 C4 C5 -178.9(9) . . . . ?
C11 C12 C4 C5 -3.0(14) . . . . ?
C23 C19 C18 C17 -0.4(14) . . . . ?
C20 C19 C18 C17 179.8(10) . . . . ?
N5 C29 C28 C27 3.2(15) . . . . ?
C22 N4 C23 C19 -1.1(12) . . . . ?
Co1 N4 C23 C19 -177.9(6) . . . . ?
C22 N4 C23 C24 177.7(7) . . . . ?
Co1 N4 C23 C24 0.9(9) . . . . ?
C20 C19 C23 N4 0.0(13) . . . . ?
C18 C19 C23 N4 -179.8(8) . . . . ?
C20 C19 C23 C24 -178.7(8) . . . . ?
C18 C19 C23 C24 1.4(13) . . . . ?
C16 C24 C23 N4 179.5(7) . . . . ?
N3 C24 C23 N4 -0.7(10) . . . . ?
C16 C24 C23 C19 -1.7(12) . . . . ?
N3 C24 C23 C19 178.1(7) . . . . ?
N2 C10 C9 C8 1.5(14) . . . . ?
C29 C28 C27 C26 -1.8(17) . . . . ?
C29 N5 C25 C26 -5.4(13) . . . . ?
Co1 N5 C25 C26 173.5(8) . . . . ?
C29 N5 C25 S1 177.5(7) . . . . ?
Co1 N5 C25 S1 -3.5(6) . . . . ?
Co1 S1 C25 N5 3.0(5) . . . . ?
Co1 S1 C25 C26 -173.5(11) . . . . ?
C24 N3 C13 C14 -1.6(12) . . . . ?
Co1 N3 C13 C14 179.1(7) . . . . ?
C28 C27 C26 C25 -3.1(17) . . . . ?
N5 C25 C26 C27 6.6(15) . . . . ?
S1 C25 C26 C27 -177.2(9) . . . . ?
C23 N4 C22 C21 2.1(13) . . . . ?
Co1 N4 C22 C21 178.3(6) . . . . ?
C20 C21 C22 N4 -2.1(15) . . . . ?
C22 C21 C20 C19 0.9(15) . . . . ?
C23 C19 C20 C21 0.1(14) . . . . ?
C18 C19 C20 C21 179.9(10) . . . . ?
C8 C7 C6 C5 179.5(11) . . . . ?
C11 C7 C6 C5 -1.7(16) . . . . ?
C1 C2 C3 C4 0.1(18) . . . . ?
C12 C4 C3 C2 -0.8(16) . . . . ?
C5 C4 C3 C2 -178.9(11) . . . . ?
C12 N1 C1 C2 3.3(15) . . . . ?
Co1 N1 C1 C2 -176.0(8) . . . . ?
C3 C2 C1 N1 -1.4(18) . . . . ?
C7 C6 C5 C4 0.5(18) . . . . ?
C12 C4 C5 C6 1.8(17) . . . . ?
C3 C4 C5 C6 179.8(11) . . . . ?
C19 C18 C17 C16 -0.3(16) . . . . ?
C24 C16 C17 C18 0.1(14) . . . . ?
C15 C16 C17 C18 179.0(10) . . . . ?
C10 C9 C8 C7 0.0(14) . . . . ?
C11 C7 C8 C9 -0.9(14) . . . . ?
C6 C7 C8 C9 177.9(9) . . . . ?
C16 C15 C14 C13 3.0(15) . . . . ?
N3 C13 C14 C15 -0.2(15) . . . . ?

_diffrn_measured_fraction_theta_max 0.984
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.984
_refine_diff_density_max         0.515
_refine_diff_density_min         -0.352
_refine_diff_density_rms         0.087