# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2014

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#                                CCDC 
# 
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# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
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#  fide research purposes only. It may contain copyright material
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data_MnL3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H6 Cl18 Mn N9, C2 H6 O S'
_chemical_formula_sum            'C14 H12 Cl18 Mn N9 O S'
_chemical_formula_weight         1047.43

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Mn Mn 0.3368 0.7283 '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'
_symmetry_space_group_name_Hall  'P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'

_cell_length_a                   14.257(2)
_cell_length_b                   16.101(2)
_cell_length_c                   19.044(3)
_cell_angle_alpha                104.391(2)
_cell_angle_beta                 102.766(2)
_cell_angle_gamma                111.467(2)
_cell_volume                     3697.2(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4154
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      24.00

_exptl_crystal_description       needle
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.882
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2056
_exptl_absorpt_coefficient_mu    1.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_T_max  0.722
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_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 APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38595
_diffrn_reflns_av_R_equivalents  0.0558
_diffrn_reflns_av_sigmaI/netI    0.1930
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.46
_diffrn_reflns_theta_max         27.00
_reflns_number_total             31394
_reflns_number_gt                16857
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.008P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_number_reflns         31394
_refine_ls_number_parameters     1522
_refine_ls_number_restraints     58
_refine_ls_R_factor_all          0.1573
_refine_ls_R_factor_gt           0.0722
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1074
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.004
_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
Mn1 Mn 0.67378(7) 0.33523(6) 0.97667(6) 0.0196(3) Uani 1 1 d . . .
Cl1 Cl 0.54293(14) 0.58591(12) 0.99830(12) 0.0436(6) Uani 1 1 d . . .
Cl2 Cl 0.35976(12) 0.39993(12) 0.93595(10) 0.0305(5) Uani 1 1 d . . .
Cl3 Cl 0.43536(15) 0.51308(14) 1.09649(11) 0.0504(6) Uani 1 1 d . . .
Cl4 Cl 0.71660(15) 0.39613(14) 1.25004(11) 0.0434(6) Uani 1 1 d . . .
Cl5 Cl 0.71980(17) 0.58006(14) 1.26866(11) 0.0521(7) Uani 1 1 d . . .
Cl6 Cl 0.89749(14) 0.55075(14) 1.24528(11) 0.0450(6) Uani 1 1 d . . .
Cl7 Cl 1.00342(13) 0.56883(11) 0.89296(10) 0.0295(5) Uani 1 1 d . . .
Cl8 Cl 0.81812(13) 0.60217(11) 0.89185(10) 0.0297(5) Uani 1 1 d . . .
Cl9 Cl 0.79797(13) 0.43604(12) 0.77578(9) 0.0311(5) Uani 1 1 d . . .
Cl10 Cl 0.94253(13) 0.21644(12) 1.01495(11) 0.0351(5) Uani 1 1 d . . .
Cl11 Cl 1.01050(16) 0.28789(16) 0.90306(11) 0.0657(6) Uani 1 1 d . . .
Cl12 Cl 1.08235(14) 0.41589(13) 1.06036(12) 0.0457(6) Uani 1 1 d . . .
Cl13 Cl 0.52085(16) 0.18917(13) 0.69698(10) 0.0434(6) Uani 1 1 d . . .
Cl14 Cl 0.33725(14) 0.09650(14) 0.73736(11) 0.0440(6) Uani 1 1 d . . .
Cl15 Cl 0.47536(17) 0.00736(13) 0.70889(11) 0.0509(7) Uani 1 1 d . . .
Cl16 Cl 0.63834(13) 0.02246(11) 0.98961(10) 0.0313(5) Uani 1 1 d . . .
Cl17 Cl 0.40895(12) -0.05389(11) 0.91710(10) 0.0287(5) Uani 1 1 d . . .
Cl18 Cl 0.51422(13) 0.08292(11) 1.07291(10) 0.0278(5) Uani 1 1 d . . .
N1 N 0.5677(4) 0.3848(3) 0.9770(3) 0.0214(16) Uani 1 1 d . . .
H1 H 0.5197 0.3668 0.9313 0.026 Uiso 1 1 calc R . .
C2 C 0.5570(4) 0.4398(4) 1.0334(3) 0.0159(17) Uani 1 1 d . . .
N3 N 0.6158(4) 0.4731(3) 1.1101(3) 0.0251(16) Uani 1 1 d . . .
C4 C 0.7010(5) 0.4548(4) 1.1300(4) 0.0184(18) Uani 1 1 d . . .
N5 N 0.7364(4) 0.4110(3) 1.0870(3) 0.0229(15) Uani 1 1 d . . .
H5 H 0.7994 0.4151 1.1103 0.027 Uiso 1 1 calc R . .
C6 C 0.4763(5) 0.4827(4) 1.0179(4) 0.0255(14) Uani 1 1 d . . .
C7 C 0.7537(5) 0.4955(4) 1.2207(4) 0.0255(14) Uani 1 1 d . . .
N8 N 0.7535(4) 0.4364(3) 0.9428(3) 0.0186(15) Uani 1 1 d . . .
H8 H 0.7297 0.4796 0.9423 0.022 Uiso 1 1 calc R . .
C9 C 0.8345(5) 0.4489(4) 0.9213(3) 0.0187(17) Uani 1 1 d . . .
N10 N 0.9014(4) 0.4087(4) 0.9331(3) 0.0224(15) Uani 1 1 d . . .
C11 C 0.8787(5) 0.3432(4) 0.9660(3) 0.0199(18) Uani 1 1 d . . .
N12 N 0.7951(4) 0.3043(4) 0.9824(3) 0.0222(15) Uani 1 1 d . . .
H12 H 0.7915 0.2569 0.9985 0.027 Uiso 1 1 calc R . .
C13 C 0.8652(5) 0.5129(4) 0.8762(4) 0.0202(18) Uani 1 1 d . . .
C14 C 0.9751(5) 0.3163(5) 0.9841(4) 0.028(2) Uani 1 1 d . . .
N15 N 0.5946(4) 0.2558(3) 0.8670(3) 0.0232(15) Uani 1 1 d . . .
H15 H 0.5995 0.2868 0.8348 0.028 Uiso 1 1 calc R . .
C16 C 0.5370(5) 0.1655(4) 0.8359(4) 0.0230(19) Uani 1 1 d . . .
N17 N 0.5204(4) 0.1015(4) 0.8736(3) 0.0227(15) Uani 1 1 d . . .
C18 C 0.5511(4) 0.1316(4) 0.9494(4) 0.0175(17) Uani 1 1 d . . .
N19 N 0.6009(4) 0.2196(3) 0.9982(3) 0.0205(15) Uani 1 1 d . . .
H19 H 0.6022 0.2283 1.0460 0.025 Uiso 1 1 calc R . .
C20 C 0.4727(5) 0.1154(4) 0.7473(4) 0.0222(13) Uani 1 1 d . . .
C21 C 0.5255(5) 0.0495(4) 0.9812(4) 0.0222(13) Uani 1 1 d . . .
Mn2 Mn 0.14529(7) 0.88611(7) 0.01563(6) 0.0201(3) Uani 1 1 d . . .
Cl19 Cl -0.18982(12) 0.65862(11) 0.09810(10) 0.0273(5) Uani 1 1 d . . .
Cl20 Cl -0.01417(12) 0.61376(11) 0.09026(9) 0.0256(5) Uani 1 1 d . . .
Cl21 Cl 0.02138(13) 0.78128(12) 0.21252(10) 0.0320(5) Uani 1 1 d . . .
Cl22 Cl -0.16126(16) 0.94758(17) -0.07681(13) 0.0636(7) Uani 1 1 d . . .
Cl23 Cl -0.27784(14) 0.82761(13) -0.00873(14) 0.0523(7) Uani 1 1 d . . .
Cl24 Cl -0.10928(16) 1.01753(14) 0.08424(14) 0.0616(8) Uani 1 1 d . . .
Cl25 Cl 0.26458(15) 1.02147(12) 0.29488(10) 0.0372(5) Uani 1 1 d . . .
Cl26 Cl 0.24878(14) 1.18668(12) 0.27419(10) 0.0370(5) Uani 1 1 d . . .
Cl27 Cl 0.44331(14) 1.16623(14) 0.28181(11) 0.0454(6) Uani 1 1 d . . .
Cl28 Cl 0.31488(13) 1.14485(11) -0.07002(10) 0.0271(5) Uani 1 1 d . . .
Cl29 Cl 0.19243(14) 1.21019(12) 0.01330(11) 0.0383(5) Uani 1 1 d . . .
Cl30 Cl 0.41986(13) 1.27512(12) 0.08695(10) 0.0316(5) Uani 1 1 d . . .
Cl31 Cl 0.41677(15) 0.72629(14) -0.06354(11) 0.0507(6) Uani 1 1 d . . .
Cl32 Cl 0.27495(15) 0.63117(12) 0.00846(12) 0.0449(6) Uani 1 1 d . . .
Cl33 Cl 0.44983(13) 0.81874(13) 0.09457(11) 0.0367(5) Uani 1 1 d . . .
Cl34 Cl -0.04244(16) 0.69489(14) -0.25712(11) 0.0489(6) Uani 1 1 d . . .
Cl35 Cl 0.17363(18) 0.81285(13) -0.25003(11) 0.0518(7) Uani 1 1 d . . .
Cl36 Cl 0.10711(16) 0.61756(13) -0.25797(11) 0.0414(6) Uani 1 1 d . . .
N22 N 0.0607(4) 0.7803(4) 0.0436(3) 0.0248(15) Uani 1 1 d . . .
H22 H 0.0793 0.7334 0.0405 0.030 Uiso 1 1 calc R . .
C23 C -0.0209(5) 0.7738(4) 0.0663(4) 0.0214(13) Uani 1 1 d . . .
N24 N -0.0808(4) 0.8207(3) 0.0590(3) 0.0241(16) Uani 1 1 d . . .
C25 C -0.0646(5) 0.8765(4) 0.0189(4) 0.0214(13) Uani 1 1 d . . .
N26 N 0.0173(4) 0.9091(3) -0.0062(3) 0.0188(14) Uani 1 1 d . . .
H26 H 0.0137 0.9438 -0.0349 0.023 Uiso 1 1 calc R . .
C27 C -0.0509(5) 0.7076(4) 0.1131(4) 0.026(2) Uani 1 1 d . . .
C28 C -0.1489(5) 0.9136(5) 0.0027(4) 0.033(2) Uani 1 1 d . . .
N29 N 0.2045(4) 0.9647(3) 0.1264(3) 0.0213(15) Uani 1 1 d . . .
H29 H 0.1899 0.9332 0.1574 0.026 Uiso 1 1 calc R . .
C30 C 0.2617(5) 1.0561(4) 0.1599(4) 0.0185(12) Uani 1 1 d . . .
N31 N 0.2898(4) 1.1227(3) 0.1277(3) 0.0246(16) Uani 1 1 d . . .
C32 C 0.2678(5) 1.0939(4) 0.0521(4) 0.0185(12) Uani 1 1 d . . .
N33 N 0.2212(4) 1.0028(3) 0.0009(3) 0.0209(15) Uani 1 1 d . . .
H33 H 0.2265 0.9961 -0.0452 0.025 Uiso 1 1 calc R . .
C34 C 0.2997(5) 1.1048(4) 0.2487(4) 0.0244(19) Uani 1 1 d . . .
C35 C 0.2971(5) 1.1760(4) 0.0211(4) 0.029(2) Uani 1 1 d . . .
N36 N 0.2598(4) 0.8452(3) 0.0276(3) 0.0199(11) Uani 1 1 d . . .
H36 H 0.3108 0.8737 0.0733 0.024 Uiso 1 1 calc R . .
C37 C 0.2698(5) 0.7818(4) -0.0230(4) 0.0190(12) Uani 1 1 d . . .
N38 N 0.2163(4) 0.7408(3) -0.0999(3) 0.0261(16) Uani 1 1 d . . .
C39 C 0.1386(5) 0.7626(4) -0.1301(4) 0.0190(12) Uani 1 1 d . . .
N40 N 0.1012(4) 0.8156(3) -0.0957(3) 0.0199(11) Uani 1 1 d . . .
H40 H 0.0490 0.8211 -0.1258 0.024 Uiso 1 1 calc R . .
C41 C 0.3513(5) 0.7410(4) 0.0013(4) 0.0268(18) Uani 1 1 d . . .
C42 C 0.0964(6) 0.7222(5) -0.2183(4) 0.036(2) Uani 1 1 d . . .
Mn3 Mn 0.91791(7) 0.27074(7) 0.46713(6) 0.0226(3) Uani 1 1 d . . .
Cl37 Cl 0.49376(13) -0.01224(13) 0.39546(11) 0.0352(5) Uani 1 1 d . . .
Cl38 Cl 0.66278(13) -0.06670(11) 0.38685(10) 0.0301(5) Uani 1 1 d . . .
Cl39 Cl 0.58220(15) 0.00604(14) 0.27540(11) 0.0436(6) Uani 1 1 d . . .
Cl40 Cl 0.63092(15) 0.38714(14) 0.43641(12) 0.0475(6) Uani 1 1 d . . .
Cl41 Cl 0.74603(18) 0.4247(2) 0.59337(13) 0.0872(10) Uani 1 1 d . . .
Cl42 Cl 0.53819(17) 0.26363(15) 0.51231(16) 0.0778(8) Uani 1 1 d . . .
Cl43 Cl 0.79750(13) 0.18403(13) 0.18309(10) 0.0356(6) Uani 1 1 d . . .
Cl44 Cl 1.02097(13) 0.22370(13) 0.24084(11) 0.0391(6) Uani 1 1 d . . .
Cl45 Cl 0.96588(16) 0.36542(14) 0.20448(10) 0.0441(6) Uani 1 1 d . . .
Cl46 Cl 0.95357(13) 0.58050(12) 0.47268(11) 0.0377(6) Uani 1 1 d . . .
Cl47 Cl 1.11996(13) 0.60474(12) 0.40499(9) 0.0281(5) Uani 1 1 d . . .
Cl48 Cl 1.16375(13) 0.61131(12) 0.56157(10) 0.0304(5) Uani 1 1 d . . .
Cl49 Cl 1.11958(14) 0.27094(13) 0.75949(10) 0.0367(5) Uani 1 1 d . . .
Cl50 Cl 0.96864(15) 0.35050(14) 0.74024(11) 0.0485(6) Uani 1 1 d . . .
Cl51 Cl 1.17968(18) 0.45228(14) 0.73904(13) 0.0609(8) Uani 1 1 d . . .
Cl52 Cl 1.06462(15) 0.03748(13) 0.51754(14) 0.0524(7) Uani 1 1 d . . .
Cl53 Cl 1.27042(15) 0.20105(14) 0.58465(12) 0.0511(7) Uani 1 1 d . . .
Cl54 Cl 1.16019(16) 0.13106(16) 0.42319(12) 0.0586(6) Uani 1 1 d . . .
N43 N 0.7977(4) 0.1410(4) 0.4341(3) 0.0242(16) Uani 1 1 d . . .
H43 H 0.8140 0.0925 0.4270 0.029 Uiso 1 1 calc R . .
C44 C 0.6980(5) 0.1213(4) 0.4222(3) 0.0211(13) Uani 1 1 d . . .
N45 N 0.6525(4) 0.1787(4) 0.4435(3) 0.0223(15) Uani 1 1 d . . .
C46 C 0.7163(5) 0.2749(4) 0.4725(3) 0.0211(13) Uani 1 1 d . . .
N47 N 0.8122(4) 0.3196(4) 0.4743(3) 0.0257(15) Uani 1 1 d . . .
H47 H 0.8333 0.3801 0.4795 0.031 Uiso 1 1 calc R . .
C48 C 0.6124(5) 0.0171(4) 0.3735(4) 0.0235(18) Uani 1 1 d . . .
C49 C 0.6620(5) 0.3343(5) 0.5021(4) 0.034(2) Uani 1 1 d . . .
N50 N 0.8957(4) 0.2494(4) 0.3569(3) 0.0259(16) Uani 1 1 d . . .
H50 H 0.8545 0.1904 0.3239 0.031 Uiso 1 1 calc R . .
C51 C 0.9355(5) 0.3131(4) 0.3285(4) 0.0184(17) Uani 1 1 d . . .
N52 N 0.9838(4) 0.4052(3) 0.3610(3) 0.0211(15) Uani 1 1 d . . .
C53 C 1.0188(5) 0.4455(4) 0.4363(4) 0.0196(17) Uani 1 1 d . . .
N54 N 1.0195(4) 0.4032(3) 0.4861(3) 0.0219(15) Uani 1 1 d . . .
H54 H 1.0694 0.4363 0.5321 0.026 Uiso 1 1 calc R . .
C55 C 0.9284(5) 0.2743(4) 0.2418(4) 0.0248(19) Uani 1 1 d . . .
C56 C 1.0664(5) 0.5570(4) 0.4677(4) 0.0226(18) Uani 1 1 d . . .
N57 N 0.9589(4) 0.2977(3) 0.5787(3) 0.0261(15) Uani 1 1 d . . .
H57 H 0.9194 0.3164 0.6021 0.031 Uiso 1 1 calc R . .
C58 C 1.0396(5) 0.2906(4) 0.6223(4) 0.0212(13) Uani 1 1 d . . .
N59 N 1.0977(4) 0.2502(3) 0.6021(3) 0.0221(15) Uani 1 1 d . . .
C60 C 1.0807(5) 0.2080(4) 0.5256(4) 0.0212(13) Uani 1 1 d . . .
N61 N 1.0168(4) 0.2134(3) 0.4681(3) 0.0208(15) Uani 1 1 d . . .
H61 H 1.0187 0.1869 0.4224 0.025 Uiso 1 1 calc R . .
C62 C 1.0715(5) 0.3354(4) 0.7112(4) 0.029(2) Uani 1 1 d . . .
C63 C 1.1417(5) 0.1486(4) 0.5132(4) 0.027(2) Uani 1 1 d . . .
Mn4 Mn 0.46804(7) 0.76541(7) 0.50890(6) 0.0196(3) Uani 1 1 d . . .
Cl55 Cl 0.5737(2) 0.87202(17) 0.78726(13) 0.0838(6) Uani 1 1 d . . .
Cl56 Cl 0.5862(2) 0.69781(17) 0.77390(13) 0.0838(6) Uani 1 1 d . . .
Cl57 Cl 0.3838(2) 0.70524(17) 0.75477(13) 0.0838(6) Uani 1 1 d . . .
Cl58 Cl 0.23403(13) 0.42163(11) 0.41312(9) 0.0257(5) Uani 1 1 d . . .
Cl59 Cl 0.44228(13) 0.44551(12) 0.50018(10) 0.0289(5) Uani 1 1 d . . .
Cl60 Cl 0.27793(13) 0.42679(11) 0.56891(10) 0.0284(5) Uani 1 1 d . . .
Cl61 Cl 0.10521(13) 0.82944(13) 0.40237(11) 0.0379(6) Uani 1 1 d . . .
Cl62 Cl 0.19431(13) 0.85907(12) 0.56115(10) 0.0319(5) Uani 1 1 d . . .
Cl63 Cl 0.30764(15) 0.99549(12) 0.49945(11) 0.0401(6) Uani 1 1 d . . .
Cl64 Cl 0.18583(13) 0.60842(12) 0.23638(10) 0.0310(5) Uani 1 1 d . . .
Cl65 Cl 0.40279(13) 0.69084(12) 0.23441(10) 0.0320(5) Uani 1 1 d . . .
Cl66 Cl 0.28130(13) 0.79822(12) 0.23004(10) 0.0283(5) Uani 1 1 d . . .
Cl67 Cl 0.87536(13) 1.07971(12) 0.60650(12) 0.0398(6) Uani 1 1 d . . .
Cl68 Cl 0.68763(13) 1.11119(11) 0.59266(10) 0.0291(5) Uani 1 1 d . . .
Cl69 Cl 0.76758(16) 1.05409(13) 0.71653(11) 0.0447(6) Uani 1 1 d . . .
Cl70 Cl 0.7469(3) 0.76083(17) 0.39699(11) 0.0662(6) Uani 0.50 1 d PD A 1
Cl71 Cl 0.89951(17) 0.82268(19) 0.54920(17) 0.0662(6) Uani 0.50 1 d PD A 1
Cl72 Cl 0.7211(3) 0.63426(12) 0.48246(18) 0.0662(6) Uani 0.50 1 d PD A 1
Cl7A Cl 0.8429(3) 0.7596(2) 0.61692(10) 0.0662(6) Uani 0.50 1 d PD B 2
Cl7B Cl 0.7076(3) 0.62102(13) 0.46538(16) 0.0662(6) Uani 0.50 1 d PD B 2
Cl7C Cl 0.8580(2) 0.80846(18) 0.48302(14) 0.0662(6) Uani 0.50 1 d PD B 2
N64 N 0.5023(4) 0.7839(3) 0.6187(3) 0.0204(15) Uani 1 1 d . . .
H64 H 0.5383 0.8436 0.6512 0.025 Uiso 1 1 calc R . .
C65 C 0.4784(5) 0.7188(4) 0.64923(15) 0.0226(18) Uani 1 1 d D . .
N66 N 0.4253(4) 0.6221(3) 0.6138(3) 0.0235(16) Uani 1 1 d . . .
C67 C 0.3817(5) 0.5852(4) 0.5349(4) 0.0233(18) Uani 1 1 d . . .
N68 N 0.3821(4) 0.6310(4) 0.4884(3) 0.0235(16) Uani 1 1 d . . .
H68 H 0.3372 0.5967 0.4407 0.028 Uiso 1 1 calc R . .
C69 C 0.5067(5) 0.7516(5) 0.73803(17) 0.040(2) Uani 1 1 d D . .
C70 C 0.3338(5) 0.4756(4) 0.5064(4) 0.026(2) Uani 1 1 d . . .
N71 N 0.3558(4) 0.8072(3) 0.5123(3) 0.0140(14) Uani 1 1 d . . .
H71 H 0.3444 0.8185 0.5565 0.017 Uiso 1 1 calc R . .
C72 C 0.2963(5) 0.8204(4) 0.4587(4) 0.0212(18) Uani 1 1 d . . .
N73 N 0.2868(4) 0.7993(4) 0.3848(3) 0.0197(14) Uani 1 1 d . . .
C74 C 0.3432(5) 0.7555(4) 0.3587(4) 0.0209(18) Uani 1 1 d . . .
N75 N 0.4175(4) 0.7399(3) 0.3989(3) 0.0209(15) Uani 1 1 d . . .
H75 H 0.4493 0.7139 0.3722 0.025 Uiso 1 1 calc R . .
C76 C 0.2279(5) 0.8722(4) 0.4794(3) 0.0201(13) Uani 1 1 d . . .
C77 C 0.3080(5) 0.7178(4) 0.2706(3) 0.0201(13) Uani 1 1 d . . .
N78 N 0.5758(4) 0.9002(3) 0.5439(3) 0.0172(10) Uani 1 1 d . . .
H78 H 0.5517 0.9429 0.5414 0.021 Uiso 1 1 calc R . .
C79 C 0.6757(5) 0.9300(4) 0.5695(4) 0.0225(18) Uani 1 1 d . . .
N80 N 0.7351(4) 0.8819(4) 0.5646(3) 0.0300(18) Uani 1 1 d . . .
C81 C 0.68563(16) 0.7885(2) 0.5234(3) 0.026(2) Uani 1 1 d D . .
N82 N 0.5835(4) 0.7317(3) 0.4977(3) 0.0172(10) Uani 1 1 d . . .
H82 H 0.5642 0.6710 0.4722 0.021 Uiso 1 1 calc R . .
C83 C 0.7504(5) 1.0415(5) 0.6176(4) 0.0283(17) Uani 1 1 d . . .
C84 C 0.76149(18) 0.75552(16) 0.49062(14) 0.0283(17) Uani 0.50 1 d PD A 1
C84' C 0.76648(19) 0.74503(16) 0.52306(14) 0.0283(17) Uani 0.50 1 d PD B 2
S1 S 0.54104(13) 0.47934(13) 0.79277(10) 0.0365(7) Uani 0.75 1 d PD C 1
S1' S 0.47094(18) 0.40761(17) 0.76278(12) 0.0365(7) Uani 0.25 1 d PD C 2
O1 O 0.55235(15) 0.40778(13) 0.82874(12) 0.0366(14) Uani 1 1 d D . .
C85 C 0.53610(16) 0.4362(2) 0.69437(10) 0.086(3) Uani 1 1 d D . .
H85A H 0.6038 0.4376 0.6935 0.129 Uiso 0.75 1 d PR C 1
H85B H 0.4804 0.3716 0.6685 0.129 Uiso 0.75 1 d PR C 1
H85C H 0.5205 0.4763 0.6686 0.129 Uiso 0.75 1 d PR C 1
H85D H 0.5540 0.3861 0.6722 0.129 Uiso 0.25 1 d PR C 2
H85E H 0.4876 0.4421 0.6542 0.129 Uiso 0.25 1 d PR C 2
H85F H 0.6003 0.4956 0.7201 0.129 Uiso 0.25 1 d PR C 2
C86 C 0.40671(15) 0.4683(3) 0.7781(2) 0.086(3) Uani 0.75 1 d PD C 1
H86A H 0.4065 0.5124 0.8239 0.129 Uiso 0.75 1 calc PR C 1
H86B H 0.3577 0.4024 0.7695 0.129 Uiso 0.75 1 calc PR C 1
H86C H 0.3831 0.4840 0.7329 0.129 Uiso 0.75 1 calc PR C 1
C86' C 0.4480(2) 0.5110(2) 0.7964(2) 0.086(3) Uani 0.25 1 d PD C 2
H86D H 0.4291 0.5124 0.8429 0.129 Uiso 0.25 1 calc PR C 2
H86E H 0.3890 0.5077 0.7560 0.129 Uiso 0.25 1 calc PR C 2
H86F H 0.5134 0.5693 0.8084 0.129 Uiso 0.25 1 calc PR C 2
S2 S -0.01570(12) 0.98001(10) 0.80050(8) 0.0645(8) Uani 1 1 d D . .
O2 O 0.04197(19) 0.95152(13) 0.85907(10) 0.0447(16) Uani 1 1 d D D .
C87 C -0.1328(2) 0.8759(3) 0.73049(19) 0.074(3) Uani 0.75 1 d PD D 1
H87A H -0.1968 0.8748 0.7420 0.111 Uiso 0.75 1 calc PR D 1
H87B H -0.1259 0.8181 0.7326 0.111 Uiso 0.75 1 calc PR D 1
H87C H -0.1394 0.8779 0.6787 0.111 Uiso 0.75 1 calc PR D 1
C88 C 0.0650(2) 1.0149(3) 0.74264(17) 0.074(3) Uani 0.75 1 d PD D 1
H88A H 0.1349 1.0684 0.7761 0.111 Uiso 0.75 1 calc PR D 1
H88B H 0.0284 1.0346 0.7048 0.111 Uiso 0.75 1 calc PR D 1
H88C H 0.0756 0.9605 0.7155 0.111 Uiso 0.75 1 calc PR D 1
C87' C 0.0231(3) 1.10620(15) 0.8403(2) 0.074(3) Uani 0.25 1 d PD D 2
H87D H 0.0571 1.1297 0.8966 0.111 Uiso 0.25 1 calc PR D 2
H87E H -0.0407 1.1173 0.8277 0.111 Uiso 0.25 1 calc PR D 2
H87F H 0.0741 1.1404 0.8184 0.111 Uiso 0.25 1 calc PR D 2
C88' C 0.0354(3) 0.9717(3) 0.72185(14) 0.074(3) Uani 0.25 1 d PD D 2
H88D H 0.0178 0.9046 0.6948 0.111 Uiso 0.25 1 calc PR D 2
H88E H 0.1136 1.0102 0.7422 0.111 Uiso 0.25 1 calc PR D 2
H88F H 0.0027 0.9956 0.6857 0.111 Uiso 0.25 1 calc PR D 2
S3 S 0.87783(15) 0.96808(12) 0.26572(11) 0.0398(8) Uani 0.75 1 d PD E 1
S3' S 0.84493(17) 0.98323(17) 0.23996(16) 0.0398(8) Uani 0.25 1 d PD E 2
O3 O 0.87155(17) 1.05073(11) 0.31967(12) 0.0360(15) Uani 1 1 d D . .
C89 C 0.7491(2) 0.8956(2) 0.18913(17) 0.066(3) Uani 0.75 1 d PD E 1
H89A H 0.7429 0.9259 0.1507 0.098 Uiso 0.75 1 calc PR E 1
H89B H 0.6916 0.8899 0.2106 0.098 Uiso 0.75 1 calc PR E 1
H89C H 0.7429 0.8318 0.1645 0.098 Uiso 0.75 1 calc PR E 1
C90 C 0.8854(4) 0.88677(18) 0.3145(2) 0.066(3) Uani 0.75 1 d PD E 1
H90A H 0.9591 0.9118 0.3497 0.098 Uiso 0.75 1 calc PR E 1
H90B H 0.8645 0.8239 0.2763 0.098 Uiso 0.75 1 calc PR E 1
H90C H 0.8366 0.8804 0.3441 0.098 Uiso 0.75 1 calc PR E 1
C89' C 0.95853(16) 0.9606(3) 0.2350(3) 0.066(3) Uani 0.25 1 d PD E 2
H89D H 1.0034 1.0058 0.2160 0.098 Uiso 0.25 1 calc PR E 2
H89E H 0.9332 0.8950 0.1997 0.098 Uiso 0.25 1 calc PR E 2
H89F H 1.0008 0.9689 0.2866 0.098 Uiso 0.25 1 calc PR E 2
C90' C 0.7450(3) 0.86651(19) 0.2253(4) 0.066(3) Uani 0.25 1 d PD E 2
H90D H 0.6738 0.8579 0.1967 0.098 Uiso 0.25 1 calc PR E 2
H90E H 0.7460 0.8609 0.2755 0.098 Uiso 0.25 1 calc PR E 2
H90F H 0.7607 0.8172 0.1958 0.098 Uiso 0.25 1 calc PR E 2
S4 S 0.42968(12) 0.49977(10) 0.27540(9) 0.0379(6) Uani 1 1 d D F 2
O4 O 0.4382(2) 0.56527(16) 0.35118(14) 0.0314(14) Uani 1 1 d D F 2
C91 C 0.28968(16) 0.4168(2) 0.2230(2) 0.050(2) Uani 1 1 d D F 2
H91A H 0.2494 0.4522 0.2102 0.075 Uiso 1 1 calc R F 2
H911 H 0.2607 0.3826 0.2551 0.075 Uiso 1 1 calc R F 2
H91C H 0.2831 0.3707 0.1753 0.075 Uiso 1 1 calc R F 2
C92 C 0.4844(2) 0.41968(17) 0.2957(3) 0.045(2) Uani 1 1 d D F 2
H92A H 0.5608 0.4569 0.3272 0.068 Uiso 1 1 calc R F 2
H92B H 0.4760 0.3741 0.2471 0.068 Uiso 1 1 calc R F 2
H92C H 0.4459 0.3847 0.3239 0.068 Uiso 1 1 calc R F 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
Mn1 N5 1.949(5) . ?
Mn1 N1 1.952(6) . ?
Mn1 N12 1.956(6) . ?
Mn1 N15 1.962(5) . ?
Mn1 N8 1.963(5) . ?
Mn1 N19 1.966(5) . ?
Cl1 C6 1.764(7) . ?
Cl2 C6 1.781(6) . ?
Cl3 C6 1.747(8) . ?
Cl4 C7 1.763(7) . ?
Cl5 C7 1.726(7) . ?
Cl6 C7 1.802(6) . ?
Cl7 C13 1.753(6) . ?
Cl8 C13 1.786(7) . ?
Cl9 C13 1.803(6) . ?
Cl10 C14 1.786(7) . ?
Cl11 C14 1.734(7) . ?
Cl12 C14 1.757(6) . ?
Cl13 C20 1.749(7) . ?
Cl14 C20 1.799(7) . ?
Cl15 C20 1.730(7) . ?
Cl16 C21 1.798(7) . ?
Cl17 C21 1.758(5) . ?
Cl18 C21 1.757(7) . ?
N1 C2 1.288(8) . ?
N1 H1 0.8800 . ?
C2 N3 1.366(8) . ?
C2 C6 1.556(10) . ?
N3 C4 1.350(8) . ?
C4 N5 1.257(8) . ?
C4 C7 1.575(9) . ?
N5 H5 0.8800 . ?
N8 C9 1.272(8) . ?
N8 H8 0.8800 . ?
C9 N10 1.344(9) . ?
C9 C13 1.506(9) . ?
N10 C11 1.333(9) . ?
C11 N12 1.274(8) . ?
C11 C14 1.580(10) . ?
N12 H12 0.8800 . ?
N15 C16 1.274(7) . ?
N15 H15 0.8800 . ?
C16 N17 1.377(9) . ?
C16 C20 1.562(9) . ?
N17 C18 1.314(8) . ?
C18 N19 1.301(7) . ?
C18 C21 1.547(9) . ?
N19 H19 0.8800 . ?
Mn2 N33 1.920(5) . ?
Mn2 N36 1.961(5) . ?
Mn2 N40 1.967(5) . ?
Mn2 N29 1.967(5) . ?
Mn2 N22 1.968(6) . ?
Mn2 N26 1.968(5) . ?
Cl19 C27 1.766(7) . ?
Cl20 C27 1.761(7) . ?
Cl21 C27 1.783(6) . ?
Cl22 C28 1.729(8) . ?
Cl23 C28 1.776(7) . ?
Cl24 C28 1.778(7) . ?
Cl25 C34 1.765(7) . ?
Cl26 C34 1.743(7) . ?
Cl27 C34 1.790(6) . ?
Cl28 C35 1.784(8) . ?
Cl29 C35 1.759(8) . ?
Cl30 C35 1.781(6) . ?
Cl31 C41 1.726(7) . ?
Cl32 C41 1.763(7) . ?
Cl33 C41 1.788(6) . ?
Cl34 C42 1.793(8) . ?
Cl35 C42 1.807(8) . ?
Cl36 C42 1.743(8) . ?
N22 C23 1.308(9) . ?
N22 H22 0.8800 . ?
C23 N24 1.338(9) . ?
C23 C27 1.556(10) . ?
N24 C25 1.308(9) . ?
C25 N26 1.337(8) . ?
C25 C28 1.533(10) . ?
N26 H26 0.8800 . ?
N29 C30 1.289(7) . ?
N29 H29 0.8800 . ?
C30 N31 1.343(8) . ?
C30 C34 1.546(9) . ?
N31 C32 1.323(8) . ?
C32 N33 1.354(7) . ?
C32 C35 1.538(10) . ?
N33 H33 0.8800 . ?
N36 C37 1.292(8) . ?
N36 H36 0.8800 . ?
C37 N38 1.349(8) . ?
C37 C41 1.571(10) . ?
N38 C39 1.336(9) . ?
C39 N40 1.285(8) . ?
C39 C42 1.527(9) . ?
N40 H40 0.8800 . ?
Mn3 N61 1.946(5) . ?
Mn3 N47 1.952(6) . ?
Mn3 N57 1.962(5) . ?
Mn3 N50 1.972(5) . ?
Mn3 N54 1.976(5) . ?
Mn3 N43 1.987(5) . ?
Cl37 C48 1.756(7) . ?
Cl38 C48 1.789(7) . ?
Cl39 C48 1.770(7) . ?
Cl40 C49 1.745(8) . ?
Cl41 C49 1.766(6) . ?
Cl42 C49 1.800(7) . ?
Cl43 C55 1.769(6) . ?
Cl44 C55 1.788(8) . ?
Cl45 C55 1.748(7) . ?
Cl46 C56 1.799(7) . ?
Cl47 C56 1.741(7) . ?
Cl48 C56 1.768(6) . ?
Cl49 C62 1.764(8) . ?
Cl50 C62 1.751(8) . ?
Cl51 C62 1.794(6) . ?
Cl52 C63 1.758(7) . ?
Cl53 C63 1.767(6) . ?
Cl54 C63 1.761(8) . ?
N43 C44 1.289(8) . ?
N43 H43 0.8800 . ?
C44 N45 1.345(9) . ?
C44 C48 1.546(8) . ?
N45 C46 1.361(7) . ?
C46 N47 1.280(8) . ?
C46 C49 1.516(10) . ?
N47 H47 0.8800 . ?
N50 C51 1.285(8) . ?
N50 H50 0.8800 . ?
C51 N52 1.291(7) . ?
C51 C55 1.579(9) . ?
N52 C53 1.307(8) . ?
C53 N54 1.298(8) . ?
C53 C56 1.560(8) . ?
N54 H54 0.8800 . ?
N57 C58 1.321(8) . ?
N57 H57 0.8800 . ?
C58 N59 1.292(9) . ?
C58 C62 1.551(9) . ?
N59 C60 1.369(8) . ?
C60 N61 1.304(8) . ?
C60 C63 1.522(10) . ?
N61 H61 0.8800 . ?
Mn4 N68 1.940(5) . ?
Mn4 N75 1.940(5) . ?
Mn4 N82 1.951(5) . ?
Mn4 N71 1.956(5) . ?
Mn4 N64 1.957(5) . ?
Mn4 N78 1.975(5) . ?
Cl55 C69 1.702(7) . ?
Cl56 C69 1.779(8) . ?
Cl57 C69 1.771(7) . ?
Cl58 C70 1.773(6) . ?
Cl59 C70 1.801(7) . ?
Cl60 C70 1.760(8) . ?
Cl61 C76 1.780(6) . ?
Cl62 C76 1.765(7) . ?
Cl63 C76 1.777(7) . ?
Cl64 C77 1.800(6) . ?
Cl65 C77 1.783(7) . ?
Cl66 C77 1.774(7) . ?
Cl67 C83 1.740(7) . ?
Cl68 C83 1.760(8) . ?
Cl69 C83 1.794(7) . ?
Cl70 C84 1.776(2) . ?
Cl71 C84 1.777(2) . ?
Cl72 C84 1.776(2) . ?
Cl7A C84' 1.783(2) . ?
Cl7B C84' 1.781(2) . ?
Cl7C C84' 1.782(3) . ?
N64 C65 1.298(8) . ?
N64 H64 0.8800 . ?
C65 N66 1.356(7) . ?
C65 C69 1.549(3) . ?
N66 C67 1.368(8) . ?
C67 N68 1.286(9) . ?
C67 C70 1.534(9) . ?
N68 H68 0.8800 . ?
N71 C72 1.292(8) . ?
N71 H71 0.8800 . ?
C72 N73 1.325(8) . ?
C72 C76 1.550(10) . ?
N73 C74 1.345(8) . ?
C74 N75 1.304(8) . ?
C74 C77 1.529(9) . ?
N75 H75 0.8800 . ?
N78 C79 1.254(8) . ?
N78 H78 0.8800 . ?
C79 N80 1.345(9) . ?
C79 C83 1.596(8) . ?
N80 C81 1.328(6) . ?
C81 N82 1.297(5) . ?
C81 C84 1.548(3) . ?
C81 C84' 1.553(3) . ?
N82 H82 0.8800 . ?
S1 O1 1.517(2) . ?
S1 C85 1.805(2) . ?
S1 C86 1.807(2) . ?
S1 H85F 1.7979 . ?
S1' O1 1.509(2) . ?
S1' C86' 1.803(2) . ?
S1' C85 1.814(2) . ?
S1' H85B 1.7968 . ?
C85 H85A 0.9602 . ?
C85 H85B 0.9601 . ?
C85 H85C 0.9598 . ?
C85 H85D 0.9601 . ?
C85 H85E 0.9600 . ?
C85 H85F 0.9599 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C86' H86D 0.9800 . ?
C86' H86E 0.9800 . ?
C86' H86F 0.9800 . ?
S2 O2 1.502(2) . ?
S2 C87 1.798(2) . ?
S2 C87' 1.799(2) . ?
S2 C88' 1.802(2) . ?
S2 C88 1.802(2) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C87' H87D 0.9800 . ?
C87' H87E 0.9800 . ?
C87' H87F 0.9800 . ?
C88' H88D 0.9800 . ?
C88' H88E 0.9800 . ?
C88' H88F 0.9800 . ?
S3 O3 1.511(2) . ?
S3 C90 1.803(2) . ?
S3 C89 1.806(2) . ?
S3' O3 1.501(2) . ?
S3' C90' 1.801(3) . ?
S3' C89' 1.802(3) . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C89' H89D 0.9800 . ?
C89' H89E 0.9800 . ?
C89' H89F 0.9800 . ?
C90' H90D 0.9800 . ?
C90' H90E 0.9800 . ?
C90' H90F 0.9800 . ?
S4 O4 1.510(2) . ?
S4 C91 1.808(2) . ?
S4 C92 1.809(2) . ?
C91 H91A 0.9800 . ?
C91 H911 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N5 Mn1 N1 85.0(2) . . ?
N5 Mn1 N12 90.6(2) . . ?
N1 Mn1 N12 172.0(2) . . ?
N5 Mn1 N15 173.4(2) . . ?
N1 Mn1 N15 89.7(2) . . ?
N12 Mn1 N15 95.0(2) . . ?
N5 Mn1 N8 96.8(2) . . ?
N1 Mn1 N8 89.2(2) . . ?
N12 Mn1 N8 84.7(2) . . ?
N15 Mn1 N8 87.1(2) . . ?
N5 Mn1 N19 90.2(2) . . ?
N1 Mn1 N19 98.7(2) . . ?
N12 Mn1 N19 88.0(2) . . ?
N15 Mn1 N19 86.6(2) . . ?
N8 Mn1 N19 169.9(2) . . ?
C2 N1 Mn1 130.2(4) . . ?
C2 N1 H1 114.9 . . ?
Mn1 N1 H1 114.9 . . ?
N1 C2 N3 127.0(6) . . ?
N1 C2 C6 120.8(6) . . ?
N3 C2 C6 112.0(5) . . ?
C4 N3 C2 117.9(6) . . ?
N5 C4 N3 128.7(6) . . ?
N5 C4 C7 121.9(6) . . ?
N3 C4 C7 109.3(6) . . ?
C4 N5 Mn1 130.3(4) . . ?
C4 N5 H5 114.9 . . ?
Mn1 N5 H5 114.9 . . ?
C2 C6 Cl3 112.5(5) . . ?
C2 C6 Cl1 106.4(4) . . ?
Cl3 C6 Cl1 109.9(4) . . ?
C2 C6 Cl2 110.6(4) . . ?
Cl3 C6 Cl2 108.2(4) . . ?
Cl1 C6 Cl2 109.1(4) . . ?
C4 C7 Cl5 115.0(5) . . ?
C4 C7 Cl4 106.5(4) . . ?
Cl5 C7 Cl4 111.0(4) . . ?
C4 C7 Cl6 108.0(5) . . ?
Cl5 C7 Cl6 107.6(3) . . ?
Cl4 C7 Cl6 108.5(4) . . ?
C9 N8 Mn1 129.7(5) . . ?
C9 N8 H8 115.1 . . ?
Mn1 N8 H8 115.1 . . ?
N8 C9 N10 127.2(6) . . ?
N8 C9 C13 121.5(6) . . ?
N10 C9 C13 111.2(6) . . ?
C11 N10 C9 118.2(6) . . ?
N12 C11 N10 129.2(7) . . ?
N12 C11 C14 121.4(6) . . ?
N10 C11 C14 109.4(6) . . ?
C11 N12 Mn1 129.0(5) . . ?
C11 N12 H12 115.5 . . ?
Mn1 N12 H12 115.5 . . ?
C9 C13 Cl7 114.2(5) . . ?
C9 C13 Cl8 112.5(5) . . ?
Cl7 C13 Cl8 108.8(3) . . ?
C9 C13 Cl9 105.8(4) . . ?
Cl7 C13 Cl9 108.1(4) . . ?
Cl8 C13 Cl9 107.1(3) . . ?
C11 C14 Cl11 110.8(5) . . ?
C11 C14 Cl12 106.9(4) . . ?
Cl11 C14 Cl12 111.2(4) . . ?
C11 C14 Cl10 112.0(5) . . ?
Cl11 C14 Cl10 108.1(4) . . ?
Cl12 C14 Cl10 107.9(4) . . ?
C16 N15 Mn1 128.8(5) . . ?
C16 N15 H15 115.6 . . ?
Mn1 N15 H15 115.6 . . ?
N15 C16 N17 126.4(6) . . ?
N15 C16 C20 121.4(6) . . ?
N17 C16 C20 112.2(5) . . ?
C18 N17 C16 120.9(5) . . ?
N19 C18 N17 127.9(6) . . ?
N19 C18 C21 118.7(6) . . ?
N17 C18 C21 113.4(5) . . ?
C18 N19 Mn1 126.9(5) . . ?
C18 N19 H19 116.5 . . ?
Mn1 N19 H19 116.5 . . ?
C16 C20 Cl15 112.2(5) . . ?
C16 C20 Cl13 111.5(4) . . ?
Cl15 C20 Cl13 109.3(4) . . ?
C16 C20 Cl14 105.2(5) . . ?
Cl15 C20 Cl14 110.3(3) . . ?
Cl13 C20 Cl14 108.3(4) . . ?
C18 C21 Cl18 112.8(4) . . ?
C18 C21 Cl17 111.9(4) . . ?
Cl18 C21 Cl17 109.8(4) . . ?
C18 C21 Cl16 105.1(4) . . ?
Cl18 C21 Cl16 108.5(3) . . ?
Cl17 C21 Cl16 108.5(3) . . ?
N33 Mn2 N36 97.6(2) . . ?
N33 Mn2 N40 89.4(2) . . ?
N36 Mn2 N40 85.9(2) . . ?
N33 Mn2 N29 85.9(2) . . ?
N36 Mn2 N29 90.9(2) . . ?
N40 Mn2 N29 173.9(2) . . ?
N33 Mn2 N22 170.1(2) . . ?
N36 Mn2 N22 89.2(2) . . ?
N40 Mn2 N22 98.4(2) . . ?
N29 Mn2 N22 86.7(2) . . ?
N33 Mn2 N26 87.7(2) . . ?
N36 Mn2 N26 172.18(18) . . ?
N40 Mn2 N26 88.5(2) . . ?
N29 Mn2 N26 95.2(2) . . ?
N22 Mn2 N26 86.3(2) . . ?
C23 N22 Mn2 125.4(5) . . ?
C23 N22 H22 117.3 . . ?
Mn2 N22 H22 117.3 . . ?
N22 C23 N24 129.1(7) . . ?
N22 C23 C27 117.3(6) . . ?
N24 C23 C27 113.5(6) . . ?
C25 N24 C23 118.8(6) . . ?
N24 C25 N26 129.1(6) . . ?
N24 C25 C28 114.6(6) . . ?
N26 C25 C28 116.2(6) . . ?
C25 N26 Mn2 125.7(5) . . ?
C25 N26 H26 117.2 . . ?
Mn2 N26 H26 117.2 . . ?
C23 C27 Cl20 112.4(5) . . ?
C23 C27 Cl19 111.3(5) . . ?
Cl20 C27 Cl19 109.1(3) . . ?
C23 C27 Cl21 106.4(4) . . ?
Cl20 C27 Cl21 108.9(4) . . ?
Cl19 C27 Cl21 108.7(4) . . ?
C25 C28 Cl22 115.4(5) . . ?
C25 C28 Cl23 111.3(5) . . ?
Cl22 C28 Cl23 107.8(3) . . ?
C25 C28 Cl24 107.1(4) . . ?
Cl22 C28 Cl24 106.5(4) . . ?
Cl23 C28 Cl24 108.4(4) . . ?
C30 N29 Mn2 128.9(5) . . ?
C30 N29 H29 115.5 . . ?
Mn2 N29 H29 115.5 . . ?
N29 C30 N31 128.8(6) . . ?
N29 C30 C34 120.9(6) . . ?
N31 C30 C34 110.1(5) . . ?
C32 N31 C30 118.6(5) . . ?
N31 C32 N33 127.7(6) . . ?
N31 C32 C35 114.0(5) . . ?
N33 C32 C35 118.3(6) . . ?
C32 N33 Mn2 128.5(5) . . ?
C32 N33 H33 115.8 . . ?
Mn2 N33 H33 115.8 . . ?
C30 C34 Cl26 111.1(5) . . ?
C30 C34 Cl25 112.6(4) . . ?
Cl26 C34 Cl25 109.5(4) . . ?
C30 C34 Cl27 106.5(5) . . ?
Cl26 C34 Cl27 109.6(3) . . ?
Cl25 C34 Cl27 107.4(4) . . ?
C32 C35 Cl29 106.7(5) . . ?
C32 C35 Cl30 110.2(5) . . ?
Cl29 C35 Cl30 109.5(4) . . ?
C32 C35 Cl28 113.9(5) . . ?
Cl29 C35 Cl28 109.9(4) . . ?
Cl30 C35 Cl28 106.7(4) . . ?
C37 N36 Mn2 128.3(4) . . ?
C37 N36 H36 115.9 . . ?
Mn2 N36 H36 115.9 . . ?
N36 C37 N38 128.3(6) . . ?
N36 C37 C41 121.2(5) . . ?
N38 C37 C41 110.5(6) . . ?
C39 N38 C37 118.6(6) . . ?
N40 C39 N38 129.3(6) . . ?
N40 C39 C42 118.1(6) . . ?
N38 C39 C42 112.5(6) . . ?
C39 N40 Mn2 128.4(4) . . ?
C39 N40 H40 115.8 . . ?
Mn2 N40 H40 115.8 . . ?
C37 C41 Cl31 112.5(5) . . ?
C37 C41 Cl32 105.8(4) . . ?
Cl31 C41 Cl32 111.5(4) . . ?
C37 C41 Cl33 110.5(4) . . ?
Cl31 C41 Cl33 108.5(4) . . ?
Cl32 C41 Cl33 107.9(4) . . ?
C39 C42 Cl36 113.8(5) . . ?
C39 C42 Cl34 111.7(5) . . ?
Cl36 C42 Cl34 106.7(3) . . ?
C39 C42 Cl35 107.4(4) . . ?
Cl36 C42 Cl35 108.7(4) . . ?
Cl34 C42 Cl35 108.3(4) . . ?
N61 Mn3 N47 172.8(2) . . ?
N61 Mn3 N57 86.1(2) . . ?
N47 Mn3 N57 88.8(2) . . ?
N61 Mn3 N50 88.8(2) . . ?
N47 Mn3 N50 96.7(2) . . ?
N57 Mn3 N50 172.9(2) . . ?
N61 Mn3 N54 98.6(2) . . ?
N47 Mn3 N54 86.5(2) . . ?
N57 Mn3 N54 90.6(2) . . ?
N50 Mn3 N54 85.3(2) . . ?
N61 Mn3 N43 89.0(2) . . ?
N47 Mn3 N43 86.6(2) . . ?
N57 Mn3 N43 96.9(2) . . ?
N50 Mn3 N43 87.9(2) . . ?
N54 Mn3 N43 169.7(2) . . ?
C44 N43 Mn3 125.9(5) . . ?
C44 N43 H43 117.0 . . ?
Mn3 N43 H43 117.0 . . ?
N43 C44 N45 130.3(5) . . ?
N43 C44 C48 118.2(6) . . ?
N45 C44 C48 111.5(5) . . ?
C44 N45 C46 117.3(5) . . ?
N47 C46 N45 128.2(6) . . ?
N47 C46 C49 117.6(6) . . ?
N45 C46 C49 114.1(6) . . ?
C46 N47 Mn3 128.3(5) . . ?
C46 N47 H47 115.8 . . ?
Mn3 N47 H47 115.8 . . ?
C44 C48 Cl37 112.8(5) . . ?
C44 C48 Cl39 107.0(5) . . ?
Cl37 C48 Cl39 109.0(3) . . ?
C44 C48 Cl38 111.2(4) . . ?
Cl37 C48 Cl38 108.3(4) . . ?
Cl39 C48 Cl38 108.5(4) . . ?
C46 C49 Cl40 109.1(5) . . ?
C46 C49 Cl41 111.3(5) . . ?
Cl40 C49 Cl41 109.3(4) . . ?
C46 C49 Cl42 112.6(5) . . ?
Cl40 C49 Cl42 107.2(4) . . ?
Cl41 C49 Cl42 107.3(4) . . ?
C51 N50 Mn3 126.5(4) . . ?
C51 N50 H50 116.7 . . ?
Mn3 N50 H50 116.7 . . ?
N50 C51 N52 129.6(6) . . ?
N50 C51 C55 116.2(5) . . ?
N52 C51 C55 114.2(6) . . ?
C51 N52 C53 120.0(6) . . ?
N54 C53 N52 127.2(6) . . ?
N54 C53 C56 118.0(5) . . ?
N52 C53 C56 114.8(6) . . ?
C53 N54 Mn3 125.5(4) . . ?
C53 N54 H54 117.3 . . ?
Mn3 N54 H54 117.3 . . ?
C51 C55 Cl45 112.4(4) . . ?
C51 C55 Cl43 110.7(5) . . ?
Cl45 C55 Cl43 110.0(4) . . ?
C51 C55 Cl44 106.9(4) . . ?
Cl45 C55 Cl44 107.8(4) . . ?
Cl43 C55 Cl44 109.0(3) . . ?
C53 C56 Cl47 111.3(5) . . ?
C53 C56 Cl48 112.9(5) . . ?
Cl47 C56 Cl48 110.0(3) . . ?
C53 C56 Cl46 104.6(4) . . ?
Cl47 C56 Cl46 109.6(4) . . ?
Cl48 C56 Cl46 108.2(4) . . ?
C58 N57 Mn3 126.8(5) . . ?
C58 N57 H57 116.6 . . ?
Mn3 N57 H57 116.6 . . ?
N59 C58 N57 129.5(6) . . ?
N59 C58 C62 112.9(6) . . ?
N57 C58 C62 117.5(6) . . ?
C58 N59 C60 120.3(6) . . ?
N61 C60 N59 125.4(6) . . ?
N61 C60 C63 122.1(6) . . ?
N59 C60 C63 112.4(6) . . ?
C60 N61 Mn3 130.4(5) . . ?
C60 N61 H61 114.8 . . ?
Mn3 N61 H61 114.8 . . ?
C58 C62 Cl50 113.5(5) . . ?
C58 C62 Cl49 112.2(5) . . ?
Cl50 C62 Cl49 110.2(4) . . ?
C58 C62 Cl51 105.0(5) . . ?
Cl50 C62 Cl51 107.5(4) . . ?
Cl49 C62 Cl51 108.0(3) . . ?
C60 C63 Cl52 106.6(5) . . ?
C60 C63 Cl54 112.0(5) . . ?
Cl52 C63 Cl54 109.7(3) . . ?
C60 C63 Cl53 112.9(4) . . ?
Cl52 C63 Cl53 108.6(4) . . ?
Cl54 C63 Cl53 106.9(4) . . ?
N68 Mn4 N75 89.4(2) . . ?
N68 Mn4 N82 86.7(2) . . ?
N75 Mn4 N82 89.8(2) . . ?
N68 Mn4 N71 97.7(2) . . ?
N75 Mn4 N71 85.4(2) . . ?
N82 Mn4 N71 173.5(2) . . ?
N68 Mn4 N64 86.6(2) . . ?
N75 Mn4 N64 173.7(2) . . ?
N82 Mn4 N64 94.9(2) . . ?
N71 Mn4 N64 90.2(2) . . ?
N68 Mn4 N78 169.4(2) . . ?
N75 Mn4 N78 98.7(2) . . ?
N82 Mn4 N78 86.4(2) . . ?
N71 Mn4 N78 89.9(2) . . ?
N64 Mn4 N78 85.9(2) . . ?
C65 N64 Mn4 127.9(3) . . ?
C65 N64 H64 116.1 . . ?
Mn4 N64 H64 116.1 . . ?
N64 C65 N66 129.0(4) . . ?
N64 C65 C69 118.3(5) . . ?
N66 C65 C69 112.5(5) . . ?
C65 N66 C67 117.8(5) . . ?
N68 C67 N66 128.0(6) . . ?
N68 C67 C70 122.5(6) . . ?
N66 C67 C70 109.5(6) . . ?
C67 N68 Mn4 128.9(4) . . ?
C67 N68 H68 115.6 . . ?
Mn4 N68 H68 115.6 . . ?
C65 C69 Cl55 115.7(5) . . ?
C65 C69 Cl57 106.6(4) . . ?
Cl55 C69 Cl57 109.4(4) . . ?
C65 C69 Cl56 108.1(5) . . ?
Cl55 C69 Cl56 108.6(3) . . ?
Cl57 C69 Cl56 108.2(4) . . ?
C67 C70 Cl60 113.5(5) . . ?
C67 C70 Cl58 111.6(5) . . ?
Cl60 C70 Cl58 108.5(3) . . ?
C67 C70 Cl59 106.6(4) . . ?
Cl60 C70 Cl59 108.3(4) . . ?
Cl58 C70 Cl59 108.2(4) . . ?
C72 N71 Mn4 128.9(5) . . ?
C72 N71 H71 115.6 . . ?
Mn4 N71 H71 115.6 . . ?
N71 C72 N73 129.1(7) . . ?
N71 C72 C76 119.4(6) . . ?
N73 C72 C76 111.5(6) . . ?
C72 N73 C74 118.1(6) . . ?
N75 C74 N73 128.0(6) . . ?
N75 C74 C77 119.6(6) . . ?
N73 C74 C77 112.3(6) . . ?
C74 N75 Mn4 129.5(5) . . ?
C74 N75 H75 115.3 . . ?
Mn4 N75 H75 115.3 . . ?
C72 C76 Cl62 112.6(5) . . ?
C72 C76 Cl63 106.2(4) . . ?
Cl62 C76 Cl63 109.2(3) . . ?
C72 C76 Cl61 112.3(4) . . ?
Cl62 C76 Cl61 107.0(3) . . ?
Cl63 C76 Cl61 109.4(4) . . ?
C74 C77 Cl66 112.8(5) . . ?
C74 C77 Cl65 113.8(4) . . ?
Cl66 C77 Cl65 107.2(4) . . ?
C74 C77 Cl64 106.3(4) . . ?
Cl66 C77 Cl64 108.5(3) . . ?
Cl65 C77 Cl64 108.0(3) . . ?
C79 N78 Mn4 125.4(5) . . ?
C79 N78 H78 117.3 . . ?
Mn4 N78 H78 117.3 . . ?
N78 C79 N80 130.1(6) . . ?
N78 C79 C83 119.1(6) . . ?
N80 C79 C83 110.8(5) . . ?
C81 N80 C79 118.5(4) . . ?
N82 C81 N80 127.9(4) . . ?
N82 C81 C84 119.6(3) . . ?
N80 C81 C84 111.0(3) . . ?
N82 C81 C84' 119.3(3) . . ?
N80 C81 C84' 111.5(3) . . ?
C81 N82 Mn4 127.4(3) . . ?
C81 N82 H82 116.3 . . ?
Mn4 N82 H82 116.3 . . ?
C79 C83 Cl67 112.0(5) . . ?
C79 C83 Cl68 111.4(4) . . ?
Cl67 C83 Cl68 110.2(4) . . ?
C79 C83 Cl69 104.8(5) . . ?
Cl67 C83 Cl69 109.3(3) . . ?
Cl68 C83 Cl69 108.9(4) . . ?
C81 C84 Cl72 107.1(3) . . ?
C81 C84 Cl70 110.1(3) . . ?
Cl72 C84 Cl70 108.41(16) . . ?
C81 C84 Cl71 114.30(19) . . ?
Cl72 C84 Cl71 108.29(18) . . ?
Cl70 C84 Cl71 108.51(17) . . ?
C81 C84' Cl7B 114.5(2) . . ?
C81 C84' Cl7C 106.0(2) . . ?
Cl7B C84' Cl7C 107.50(17) . . ?
C81 C84' Cl7A 113.8(3) . . ?
Cl7B C84' Cl7A 107.07(17) . . ?
Cl7C C84' Cl7A 107.63(16) . . ?
O1 S1 C85 107.51(16) . . ?
O1 S1 C86 107.88(16) . . ?
C85 S1 C86 101.28(13) . . ?
O1 S1 H85F 118.3 . . ?
C86 S1 H85F 119.8 . . ?
O1 S1' C86' 108.71(16) . . ?
O1 S1' C85 107.43(16) . . ?
C86' S1' C85 101.31(17) . . ?
O1 S1' H85B 117.5 . . ?
C86' S1' H85B 120.1 . . ?
S1 C85 H85A 110.3 . . ?
S1' C85 H85A 127.0 . . ?
S1 C85 H85B 109.2 . . ?
H85A C85 H85B 109.5 . . ?
S1 C85 H85C 109.0 . . ?
S1' C85 H85C 119.2 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
S1 C85 H85D 126.4 . . ?
S1' C85 H85D 110.0 . . ?
H85C C85 H85D 124.2 . . ?
S1 C85 H85E 119.6 . . ?
S1' C85 H85E 108.7 . . ?
H85A C85 H85E 123.9 . . ?
H85D C85 H85E 109.5 . . ?
S1' C85 H85F 109.8 . . ?
H85D C85 H85F 109.5 . . ?
H85E C85 H85F 109.5 . . ?
S1' C86' H86D 109.5 . . ?
S1' C86' H86E 109.5 . . ?
H86D C86' H86E 109.5 . . ?
S1' C86' H86F 109.5 . . ?
H86D C86' H86F 109.5 . . ?
H86E C86' H86F 109.5 . . ?
O2 S2 C87 109.45(17) . . ?
O2 S2 C87' 109.46(14) . . ?
C87 S2 C87' 136.1(2) . . ?
O2 S2 C88' 109.16(18) . . ?
C87 S2 C88' 83.53(18) . . ?
C87' S2 C88' 102.09(16) . . ?
O2 S2 C88 108.99(18) . . ?
C87 S2 C88 102.19(15) . . ?
C87' S2 C88 83.6(2) . . ?
S2 C87 H87A 109.5 . . ?
S2 C87 H87B 109.5 . . ?
S2 C87 H87C 109.5 . . ?
S2 C88 H88A 109.5 . . ?
S2 C88 H88B 109.5 . . ?
S2 C88 H88C 109.5 . . ?
S2 C87' H87D 109.5 . . ?
S2 C87' H87E 109.5 . . ?
H87D C87' H87E 109.5 . . ?
S2 C87' H87F 109.5 . . ?
H87D C87' H87F 109.5 . . ?
H87E C87' H87F 109.5 . . ?
S2 C88' H88D 109.5 . . ?
S2 C88' H88E 109.5 . . ?
H88D C88' H88E 109.5 . . ?
S2 C88' H88F 109.5 . . ?
H88D C88' H88F 109.5 . . ?
H88E C88' H88F 109.5 . . ?
O3 S3 C90 108.66(18) . . ?
O3 S3 C89 108.44(17) . . ?
C90 S3 C89 101.57(15) . . ?
O3 S3' C90' 109.3(2) . . ?
O3 S3' C89' 109.23(19) . . ?
C90' S3' C89' 101.98(18) . . ?
S3' C89' H89D 109.5 . . ?
S3' C89' H89E 109.5 . . ?
H89D C89' H89E 109.5 . . ?
S3' C89' H89F 109.5 . . ?
H89D C89' H89F 109.5 . . ?
H89E C89' H89F 109.5 . . ?
S3' C90' H90D 109.5 . . ?
S3' C90' H90E 109.5 . . ?
H90D C90' H90E 109.5 . . ?
S3' C90' H90F 109.5 . . ?
H90D C90' H90F 109.5 . . ?
H90E C90' H90F 109.5 . . ?
O4 S4 C91 108.30(17) . . ?
O4 S4 C92 108.09(18) . . ?
C91 S4 C92 101.12(14) . . ?
S4 C91 H91A 109.5 . . ?
S4 C91 H911 109.5 . . ?
H91A C91 H911 109.5 . . ?
S4 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H911 C91 H91C 109.5 . . ?
S4 C92 H92A 109.5 . . ?
S4 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
S4 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?

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
N5 Mn1 N1 C2 -2.5(6) . . . . ?
N15 Mn1 N1 C2 173.5(6) . . . . ?
N8 Mn1 N1 C2 -99.3(6) . . . . ?
N19 Mn1 N1 C2 87.0(6) . . . . ?
Mn1 N1 C2 N3 -4.4(10) . . . . ?
Mn1 N1 C2 C6 170.5(4) . . . . ?
N1 C2 N3 C4 6.5(9) . . . . ?
C6 C2 N3 C4 -168.8(5) . . . . ?
C2 N3 C4 N5 0.9(10) . . . . ?
C2 N3 C4 C7 -177.6(5) . . . . ?
N3 C4 N5 Mn1 -10.3(10) . . . . ?
C7 C4 N5 Mn1 168.0(4) . . . . ?
N1 Mn1 N5 C4 9.3(6) . . . . ?
N12 Mn1 N5 C4 -177.4(6) . . . . ?
N8 Mn1 N5 C4 97.9(6) . . . . ?
N19 Mn1 N5 C4 -89.4(6) . . . . ?
N1 C2 C6 Cl3 156.2(5) . . . . ?
N3 C2 C6 Cl3 -28.1(6) . . . . ?
N1 C2 C6 Cl1 -83.3(6) . . . . ?
N3 C2 C6 Cl1 92.4(6) . . . . ?
N1 C2 C6 Cl2 35.1(7) . . . . ?
N3 C2 C6 Cl2 -149.3(5) . . . . ?
N5 C4 C7 Cl5 163.0(5) . . . . ?
N3 C4 C7 Cl5 -18.4(7) . . . . ?
N5 C4 C7 Cl4 -73.6(7) . . . . ?
N3 C4 C7 Cl4 105.0(5) . . . . ?
N5 C4 C7 Cl6 42.8(7) . . . . ?
N3 C4 C7 Cl6 -138.5(5) . . . . ?
N5 Mn1 N8 C9 102.6(5) . . . . ?
N1 Mn1 N8 C9 -172.6(5) . . . . ?
N12 Mn1 N8 C9 12.6(5) . . . . ?
N15 Mn1 N8 C9 -82.8(5) . . . . ?
N19 Mn1 N8 C9 -30.9(14) . . . . ?
Mn1 N8 C9 N10 -16.7(9) . . . . ?
Mn1 N8 C9 C13 162.1(4) . . . . ?
N8 C9 N10 C11 5.1(8) . . . . ?
C13 C9 N10 C11 -173.8(5) . . . . ?
C9 N10 C11 N12 7.4(9) . . . . ?
C9 N10 C11 C14 -172.6(5) . . . . ?
N10 C11 N12 Mn1 -7.6(9) . . . . ?
C14 C11 N12 Mn1 172.4(4) . . . . ?
N5 Mn1 N12 C11 -98.1(5) . . . . ?
N15 Mn1 N12 C11 85.3(5) . . . . ?
N8 Mn1 N12 C11 -1.4(5) . . . . ?
N19 Mn1 N12 C11 171.7(5) . . . . ?
N8 C9 C13 Cl7 149.4(5) . . . . ?
N10 C9 C13 Cl7 -31.6(6) . . . . ?
N8 C9 C13 Cl8 24.7(7) . . . . ?
N10 C9 C13 Cl8 -156.3(4) . . . . ?
N8 C9 C13 Cl9 -91.9(6) . . . . ?
N10 C9 C13 Cl9 87.1(5) . . . . ?
N12 C11 C14 Cl11 129.3(5) . . . . ?
N10 C11 C14 Cl11 -50.7(6) . . . . ?
N12 C11 C14 Cl12 -109.4(5) . . . . ?
N10 C11 C14 Cl12 70.6(6) . . . . ?
N12 C11 C14 Cl10 8.6(7) . . . . ?
N10 C11 C14 Cl10 -171.4(4) . . . . ?
N1 Mn1 N15 C16 -107.2(6) . . . . ?
N12 Mn1 N15 C16 79.3(6) . . . . ?
N8 Mn1 N15 C16 163.6(6) . . . . ?
N19 Mn1 N15 C16 -8.4(6) . . . . ?
Mn1 N15 C16 N17 -2.5(10) . . . . ?
Mn1 N15 C16 C20 175.4(4) . . . . ?
N15 C16 N17 C18 10.8(10) . . . . ?
C20 C16 N17 C18 -167.3(6) . . . . ?
C16 N17 C18 N19 -1.9(10) . . . . ?
C16 N17 C18 C21 179.9(6) . . . . ?
N17 C18 N19 Mn1 -14.2(10) . . . . ?
C21 C18 N19 Mn1 163.9(4) . . . . ?
N5 Mn1 N19 C18 -169.7(6) . . . . ?
N1 Mn1 N19 C18 105.3(5) . . . . ?
N12 Mn1 N19 C18 -79.1(5) . . . . ?
N15 Mn1 N19 C18 16.1(5) . . . . ?
N8 Mn1 N19 C18 -35.8(14) . . . . ?
N15 C16 C20 Cl15 140.7(6) . . . . ?
N17 C16 C20 Cl15 -41.1(7) . . . . ?
N15 C16 C20 Cl13 17.8(8) . . . . ?
N17 C16 C20 Cl13 -164.0(5) . . . . ?
N15 C16 C20 Cl14 -99.4(6) . . . . ?
N17 C16 C20 Cl14 78.8(6) . . . . ?
N19 C18 C21 Cl18 26.2(7) . . . . ?
N17 C18 C21 Cl18 -155.4(5) . . . . ?
N19 C18 C21 Cl17 150.6(5) . . . . ?
N17 C18 C21 Cl17 -31.1(7) . . . . ?
N19 C18 C21 Cl16 -91.8(6) . . . . ?
N17 C18 C21 Cl16 86.5(5) . . . . ?
N33 Mn2 N22 C23 29.0(15) . . . . ?
N36 Mn2 N22 C23 162.3(5) . . . . ?
N40 Mn2 N22 C23 -112.0(5) . . . . ?
N29 Mn2 N22 C23 71.4(5) . . . . ?
N26 Mn2 N22 C23 -24.0(5) . . . . ?
Mn2 N22 C23 N24 17.5(9) . . . . ?
Mn2 N22 C23 C27 -158.4(4) . . . . ?
N22 C23 N24 C25 5.8(9) . . . . ?
C27 C23 N24 C25 -178.1(5) . . . . ?
C23 N24 C25 N26 -13.4(9) . . . . ?
C23 N24 C25 C28 170.4(5) . . . . ?
N24 C25 N26 Mn2 -3.3(9) . . . . ?
C28 C25 N26 Mn2 172.9(4) . . . . ?
N33 Mn2 N26 C25 -154.2(5) . . . . ?
N40 Mn2 N26 C25 116.4(5) . . . . ?
N29 Mn2 N26 C25 -68.5(5) . . . . ?
N22 Mn2 N26 C25 17.8(5) . . . . ?
N22 C23 C27 Cl20 -27.6(6) . . . . ?
N24 C23 C27 Cl20 155.9(4) . . . . ?
N22 C23 C27 Cl19 -150.2(4) . . . . ?
N24 C23 C27 Cl19 33.2(6) . . . . ?
N22 C23 C27 Cl21 91.5(6) . . . . ?
N24 C23 C27 Cl21 -85.1(5) . . . . ?
N24 C25 C28 Cl22 -156.7(4) . . . . ?
N26 C25 C28 Cl22 26.6(7) . . . . ?
N24 C25 C28 Cl23 -33.4(7) . . . . ?
N26 C25 C28 Cl23 149.9(5) . . . . ?
N24 C25 C28 Cl24 85.0(6) . . . . ?
N26 C25 C28 Cl24 -91.8(6) . . . . ?
N33 Mn2 N29 C30 4.2(6) . . . . ?
N36 Mn2 N29 C30 101.8(6) . . . . ?
N22 Mn2 N29 C30 -169.1(6) . . . . ?
N26 Mn2 N29 C30 -83.2(6) . . . . ?
Mn2 N29 C30 N31 5.1(11) . . . . ?
Mn2 N29 C30 C34 179.3(5) . . . . ?
N29 C30 N31 C32 -8.1(11) . . . . ?
C34 C30 N31 C32 177.2(6) . . . . ?
C30 N31 C32 N33 -1.9(10) . . . . ?
C30 N31 C32 C35 176.3(6) . . . . ?
N31 C32 N33 Mn2 14.3(10) . . . . ?
C35 C32 N33 Mn2 -163.8(5) . . . . ?
N36 Mn2 N33 C32 -103.1(5) . . . . ?
N40 Mn2 N33 C32 171.2(6) . . . . ?
N29 Mn2 N33 C32 -12.8(5) . . . . ?
N22 Mn2 N33 C32 29.7(15) . . . . ?
N26 Mn2 N33 C32 82.6(5) . . . . ?
N29 C30 C34 Cl26 -118.8(6) . . . . ?
N31 C30 C34 Cl26 56.4(6) . . . . ?
N29 C30 C34 Cl25 4.4(8) . . . . ?
N31 C30 C34 Cl25 179.6(5) . . . . ?
N29 C30 C34 Cl27 121.9(6) . . . . ?
N31 C30 C34 Cl27 -62.9(6) . . . . ?
N31 C32 C35 Cl29 -80.4(6) . . . . ?
N33 C32 C35 Cl29 97.9(6) . . . . ?
N31 C32 C35 Cl30 38.3(7) . . . . ?
N33 C32 C35 Cl30 -143.3(5) . . . . ?
N31 C32 C35 Cl28 158.2(5) . . . . ?
N33 C32 C35 Cl28 -23.4(8) . . . . ?
N33 Mn2 N36 C37 -100.9(6) . . . . ?
N40 Mn2 N36 C37 -12.1(6) . . . . ?
N29 Mn2 N36 C37 173.1(6) . . . . ?
N22 Mn2 N36 C37 86.4(6) . . . . ?
Mn2 N36 C37 N38 13.4(10) . . . . ?
Mn2 N36 C37 C41 -165.8(4) . . . . ?
N36 C37 N38 C39 -3.5(10) . . . . ?
C41 C37 N38 C39 175.8(5) . . . . ?
C37 N38 C39 N40 -3.8(10) . . . . ?
C37 N38 C39 C42 171.9(5) . . . . ?
N38 C39 N40 Mn2 0.5(10) . . . . ?
C42 C39 N40 Mn2 -175.0(4) . . . . ?
N33 Mn2 N40 C39 103.5(6) . . . . ?
N36 Mn2 N40 C39 5.8(5) . . . . ?
N22 Mn2 N40 C39 -82.8(6) . . . . ?
N26 Mn2 N40 C39 -168.8(6) . . . . ?
N36 C37 C41 Cl31 -140.1(5) . . . . ?
N38 C37 C41 Cl31 40.6(6) . . . . ?
N36 C37 C41 Cl32 97.9(6) . . . . ?
N38 C37 C41 Cl32 -81.4(6) . . . . ?
N36 C37 C41 Cl33 -18.6(8) . . . . ?
N38 C37 C41 Cl33 162.0(4) . . . . ?
N40 C39 C42 Cl36 -155.2(5) . . . . ?
N38 C39 C42 Cl36 28.6(7) . . . . ?
N40 C39 C42 Cl34 -34.3(7) . . . . ?
N38 C39 C42 Cl34 149.4(5) . . . . ?
N40 C39 C42 Cl35 84.4(7) . . . . ?
N38 C39 C42 Cl35 -91.8(6) . . . . ?
N61 Mn3 N43 C44 178.5(6) . . . . ?
N47 Mn3 N43 C44 4.2(6) . . . . ?
N57 Mn3 N43 C44 92.6(6) . . . . ?
N50 Mn3 N43 C44 -92.6(6) . . . . ?
N54 Mn3 N43 C44 -43.7(16) . . . . ?
Mn3 N43 C44 N45 -16.1(11) . . . . ?
Mn3 N43 C44 C48 161.4(5) . . . . ?
N43 C44 N45 C46 10.9(11) . . . . ?
C48 C44 N45 C46 -166.8(6) . . . . ?
C44 N45 C46 N47 8.8(10) . . . . ?
C44 N45 C46 C49 -174.5(6) . . . . ?
N45 C46 N47 Mn3 -20.9(10) . . . . ?
C49 C46 N47 Mn3 162.5(5) . . . . ?
N57 Mn3 N47 C46 -84.7(6) . . . . ?
N50 Mn3 N47 C46 99.8(6) . . . . ?
N54 Mn3 N47 C46 -175.4(6) . . . . ?
N43 Mn3 N47 C46 12.3(6) . . . . ?
N43 C44 C48 Cl37 154.0(5) . . . . ?
N45 C44 C48 Cl37 -28.0(7) . . . . ?
N43 C44 C48 Cl39 -86.2(7) . . . . ?
N45 C44 C48 Cl39 91.8(6) . . . . ?
N43 C44 C48 Cl38 32.2(8) . . . . ?
N45 C44 C48 Cl38 -149.9(5) . . . . ?
N47 C46 C49 Cl40 71.7(6) . . . . ?
N45 C46 C49 Cl40 -105.4(6) . . . . ?
N47 C46 C49 Cl41 -49.0(8) . . . . ?
N45 C46 C49 Cl41 134.0(5) . . . . ?
N47 C46 C49 Cl42 -169.5(5) . . . . ?
N45 C46 C49 Cl42 13.4(7) . . . . ?
N61 Mn3 N50 C51 -104.0(6) . . . . ?
N47 Mn3 N50 C51 80.6(6) . . . . ?
N54 Mn3 N50 C51 -5.3(6) . . . . ?
N43 Mn3 N50 C51 166.9(6) . . . . ?
Mn3 N50 C51 N52 -11.8(11) . . . . ?
Mn3 N50 C51 C55 166.0(4) . . . . ?
N50 C51 N52 C53 15.0(11) . . . . ?
C55 C51 N52 C53 -162.8(6) . . . . ?
C51 N52 C53 N54 6.4(11) . . . . ?
C51 N52 C53 C56 -174.8(6) . . . . ?
N52 C53 N54 Mn3 -27.8(10) . . . . ?
C56 C53 N54 Mn3 153.4(4) . . . . ?
N61 Mn3 N54 C53 110.8(6) . . . . ?
N47 Mn3 N54 C53 -74.3(6) . . . . ?
N57 Mn3 N54 C53 -163.1(6) . . . . ?
N50 Mn3 N54 C53 22.7(6) . . . . ?
N43 Mn3 N54 C53 -26.4(16) . . . . ?
N50 C51 C55 Cl45 171.0(5) . . . . ?
N52 C51 C55 Cl45 -10.9(7) . . . . ?
N50 C51 C55 Cl43 47.6(7) . . . . ?
N52 C51 C55 Cl43 -134.3(5) . . . . ?
N50 C51 C55 Cl44 -71.0(6) . . . . ?
N52 C51 C55 Cl44 107.1(6) . . . . ?
N54 C53 C56 Cl47 150.4(5) . . . . ?
N52 C53 C56 Cl47 -28.5(7) . . . . ?
N54 C53 C56 Cl48 26.0(8) . . . . ?
N52 C53 C56 Cl48 -152.9(5) . . . . ?
N54 C53 C56 Cl46 -91.4(6) . . . . ?
N52 C53 C56 Cl46 89.7(6) . . . . ?
N61 Mn3 N57 C58 11.8(5) . . . . ?
N47 Mn3 N57 C58 -173.3(5) . . . . ?
N54 Mn3 N57 C58 -86.8(5) . . . . ?
N43 Mn3 N57 C58 100.3(5) . . . . ?
Mn3 N57 C58 N59 -13.3(10) . . . . ?
Mn3 N57 C58 C62 167.5(4) . . . . ?
N57 C58 N59 C60 1.5(10) . . . . ?
C62 C58 N59 C60 -179.3(5) . . . . ?
C58 N59 C60 N61 8.3(9) . . . . ?
C58 N59 C60 C63 -169.2(6) . . . . ?
N59 C60 N61 Mn3 -5.3(9) . . . . ?
C63 C60 N61 Mn3 171.9(4) . . . . ?
N57 Mn3 N61 C60 -3.5(5) . . . . ?
N50 Mn3 N61 C60 171.6(5) . . . . ?
N54 Mn3 N61 C60 86.5(5) . . . . ?
N43 Mn3 N61 C60 -100.5(5) . . . . ?
N59 C58 C62 Cl50 -157.8(5) . . . . ?
N57 C58 C62 Cl50 21.5(8) . . . . ?
N59 C58 C62 Cl49 -32.1(7) . . . . ?
N57 C58 C62 Cl49 147.2(5) . . . . ?
N59 C58 C62 Cl51 85.0(6) . . . . ?
N57 C58 C62 Cl51 -95.6(6) . . . . ?
N61 C60 C63 Cl52 -96.1(7) . . . . ?
N59 C60 C63 Cl52 81.5(5) . . . . ?
N61 C60 C63 Cl54 23.9(7) . . . . ?
N59 C60 C63 Cl54 -158.5(4) . . . . ?
N61 C60 C63 Cl53 144.8(5) . . . . ?
N59 C60 C63 Cl53 -37.7(7) . . . . ?
N68 Mn4 N64 C65 7.2(6) . . . . ?
N82 Mn4 N64 C65 -79.2(6) . . . . ?
N71 Mn4 N64 C65 104.9(6) . . . . ?
N78 Mn4 N64 C65 -165.2(6) . . . . ?
Mn4 N64 C65 N66 0.9(11) . . . . ?
Mn4 N64 C65 C69 -175.3(5) . . . . ?
N64 C65 N66 C67 -6.1(11) . . . . ?
C69 C65 N66 C67 170.3(6) . . . . ?
C65 N66 C67 N68 -1.9(11) . . . . ?
C65 N66 C67 C70 175.4(6) . . . . ?
N66 C67 N68 Mn4 14.5(11) . . . . ?
C70 C67 N68 Mn4 -162.4(5) . . . . ?
N75 Mn4 N68 C67 170.6(7) . . . . ?
N82 Mn4 N68 C67 80.8(6) . . . . ?
N71 Mn4 N68 C67 -104.1(6) . . . . ?
N64 Mn4 N68 C67 -14.3(6) . . . . ?
N78 Mn4 N68 C67 31.1(17) . . . . ?
N64 C65 C69 Cl55 -3.3(9) . . . . ?
N66 C65 C69 Cl55 180.0(5) . . . . ?
N64 C65 C69 Cl57 118.6(6) . . . . ?
N66 C65 C69 Cl57 -58.2(7) . . . . ?
N64 C65 C69 Cl56 -125.2(6) . . . . ?
N66 C65 C69 Cl56 58.0(6) . . . . ?
N68 C67 C70 Cl60 -148.2(6) . . . . ?
N66 C67 C70 Cl60 34.4(7) . . . . ?
N68 C67 C70 Cl58 -25.3(9) . . . . ?
N66 C67 C70 Cl58 157.3(5) . . . . ?
N68 C67 C70 Cl59 92.7(7) . . . . ?
N66 C67 C70 Cl59 -84.7(6) . . . . ?
N68 Mn4 N71 C72 -98.0(5) . . . . ?
N75 Mn4 N71 C72 -9.2(5) . . . . ?
N64 Mn4 N71 C72 175.4(5) . . . . ?
N78 Mn4 N71 C72 89.5(5) . . . . ?
Mn4 N71 C72 N73 8.3(9) . . . . ?
Mn4 N71 C72 C76 -168.3(4) . . . . ?
N71 C72 N73 C74 2.1(9) . . . . ?
C76 C72 N73 C74 179.0(5) . . . . ?
C72 N73 C74 N75 -8.8(9) . . . . ?
C72 N73 C74 C77 168.5(5) . . . . ?
N73 C74 N75 Mn4 4.6(9) . . . . ?
C77 C74 N75 Mn4 -172.6(4) . . . . ?
N68 Mn4 N75 C74 101.1(5) . . . . ?
N82 Mn4 N75 C74 -172.2(5) . . . . ?
N71 Mn4 N75 C74 3.4(5) . . . . ?
N78 Mn4 N75 C74 -85.9(5) . . . . ?
N71 C72 C76 Cl62 -26.7(7) . . . . ?
N73 C72 C76 Cl62 156.1(4) . . . . ?
N71 C72 C76 Cl63 92.8(6) . . . . ?
N73 C72 C76 Cl63 -84.4(5) . . . . ?
N71 C72 C76 Cl61 -147.6(5) . . . . ?
N73 C72 C76 Cl61 35.2(7) . . . . ?
N75 C74 C77 Cl66 -142.0(5) . . . . ?
N73 C74 C77 Cl66 40.4(6) . . . . ?
N75 C74 C77 Cl65 -19.6(7) . . . . ?
N73 C74 C77 Cl65 162.8(4) . . . . ?
N75 C74 C77 Cl64 99.1(6) . . . . ?
N73 C74 C77 Cl64 -78.4(6) . . . . ?
N68 Mn4 N78 C79 29.4(16) . . . . ?
N75 Mn4 N78 C79 -109.5(6) . . . . ?
N82 Mn4 N78 C79 -20.2(6) . . . . ?
N71 Mn4 N78 C79 165.1(6) . . . . ?
N64 Mn4 N78 C79 74.9(6) . . . . ?
Mn4 N78 C79 N80 16.4(11) . . . . ?
Mn4 N78 C79 C83 -162.4(5) . . . . ?
N78 C79 N80 C81 4.1(12) . . . . ?
C83 C79 N80 C81 -177.1(6) . . . . ?
C79 N80 C81 N82 -13.9(10) . . . . ?
C79 N80 C81 C84 152.2(6) . . . . ?
C79 N80 C81 C84' 179.2(5) . . . . ?
N80 C81 N82 Mn4 1.7(9) . . . . ?
C84 C81 N82 Mn4 -163.4(3) . . . . ?
C84' C81 N82 Mn4 167.7(3) . . . . ?
N68 Mn4 N82 C81 -159.6(5) . . . . ?
N75 Mn4 N82 C81 111.1(5) . . . . ?
N64 Mn4 N82 C81 -73.2(5) . . . . ?
N78 Mn4 N82 C81 12.3(5) . . . . ?
N78 C79 C83 Cl67 -149.5(6) . . . . ?
N80 C79 C83 Cl67 31.5(8) . . . . ?
N78 C79 C83 Cl68 -25.6(8) . . . . ?
N80 C79 C83 Cl68 155.5(5) . . . . ?
N78 C79 C83 Cl69 92.0(7) . . . . ?
N80 C79 C83 Cl69 -86.9(6) . . . . ?
N82 C81 C84 Cl72 -42.2(5) . . . . ?
N80 C81 C84 Cl72 150.4(4) . . . . ?
N82 C81 C84 Cl70 75.4(5) . . . . ?
N80 C81 C84 Cl70 -92.0(4) . . . . ?
N82 C81 C84 Cl71 -162.2(4) . . . . ?
N80 C81 C84 Cl71 30.4(5) . . . . ?
N82 C81 C84' Cl7B 14.6(6) . . . . ?
N80 C81 C84' Cl7B -177.2(4) . . . . ?
N82 C81 C84' Cl7C 132.9(4) . . . . ?
N80 C81 C84' Cl7C -58.9(5) . . . . ?
N82 C81 C84' Cl7A -109.0(5) . . . . ?
N80 C81 C84' Cl7A 59.1(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag

N1 H1 O1 . 0.88 2.30 2.907(6) 126 ?
N15 H15 O1 . 0.88 2.30 2.940(6) 130 ?
N26 H26 O2 1_554 0.88 2.16 2.874(6) 137 ?
N40 H40 O2 1_554 0.88 2.23 2.866(6) 129 ?
N50 H50 O3 1_545 0.88 2.33 2.968(7) 129 ?
N61 H61 O3 1_545 0.88 2.40 2.986(7) 125 ?
N75 H75 O4 . 0.88 2.27 2.876(6) 126 ?
N82 H82 O4 . 0.88 2.33 2.986(6) 132 ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.907
_refine_diff_density_rms         0.140
_database_code_depnum_ccdc_archive 'CCDC 989102'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_NM15

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H6 Cl18 Fe N9, 2(C2 H6 O S)'
_chemical_formula_sum            'C16 H18 Cl18 Fe N9 O2 S2'
_chemical_formula_weight         1126.48

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'
Fe Fe 0.3463 0.8444 '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'
_symmetry_space_group_name_Hall  '-P 1'

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

_cell_length_a                   10.0591(4)
_cell_length_b                   13.5688(5)
_cell_length_c                   16.6349(6)
_cell_angle_alpha                79.4670(10)
_cell_angle_beta                 76.0640(10)
_cell_angle_gamma                75.1320(10)
_cell_volume                     2112.09(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    9558
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      28.23

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.771
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1114
_exptl_absorpt_coefficient_mu    1.628
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.660
_exptl_absorpt_correction_T_max  0.720
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      296(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 APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24444
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0267
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.57
_diffrn_reflns_theta_max         28.25
_reflns_number_total             10409
_reflns_number_gt                7390
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.06P)²+7P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10409
_refine_ls_number_parameters     421
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0993
_refine_ls_R_factor_gt           0.0749
_refine_ls_wR_factor_ref         0.1888
_refine_ls_wR_factor_gt          0.1718
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_restrained_S_all      1.005
_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 0.45166(5) 0.22678(3) 0.26908(3) 0.04214(10) Uani 1 1 d . . .
Cl1 Cl 0.10150(11) 0.09305(11) 0.47911(7) 0.0831(3) Uani 1 1 d . . .
Cl2 Cl 0.13886(15) 0.23709(10) 0.57352(9) 0.0963(4) Uani 1 1 d . . .
Cl3 Cl 0.31038(13) 0.03112(9) 0.57849(7) 0.0781(3) Uani 1 1 d . . .
Cl4 Cl 0.55313(16) 0.38027(9) 0.49844(10) 0.1182(4) Uani 1 1 d . . .
Cl5 Cl 0.66012(14) 0.16994(11) 0.55670(7) 0.0969(4) Uani 1 1 d . . .
Cl6 Cl 0.80300(12) 0.26595(14) 0.40633(9) 0.1093(5) Uani 1 1 d . . .
Cl7 Cl 0.6667(2) -0.12860(9) 0.23726(9) 0.1407(7) Uani 1 1 d . . .
Cl8 Cl 0.85392(17) -0.05872(13) 0.09209(13) 0.1349(6) Uani 1 1 d . . .
Cl9 Cl 0.57633(15) -0.06384(9) 0.08221(8) 0.0953(4) Uani 1 1 d . . .
Cl10 Cl 0.67505(19) 0.42812(11) 0.03098(9) 0.1076(5) Uani 1 1 d . . .
Cl11 Cl 0.58115(16) 0.29664(14) -0.04663(8) 0.1079(5) Uani 1 1 d . . .
Cl12 Cl 0.86367(15) 0.24588(15) -0.01832(10) 0.1125(6) Uani 1 1 d . . .
Cl13 Cl -0.05093(12) 0.28319(13) 0.19149(9) 0.1035(4) Uani 1 1 d . . .
Cl14 Cl 0.09506(16) 0.41273(11) 0.06788(8) 0.1020(4) Uani 1 1 d . . .
Cl15 Cl 0.18838(12) 0.19704(9) 0.07362(7) 0.0862(3) Uani 1 1 d . . .
Cl16 Cl 0.11433(18) 0.60910(9) 0.24033(10) 0.1017(4) Uani 1 1 d . . .
Cl17 Cl -0.00418(15) 0.48670(11) 0.38637(10) 0.1080(5) Uani 1 1 d . . .
Cl18 Cl 0.24766(13) 0.54541(9) 0.38087(9) 0.1069(3) Uani 1 1 d . . .
N1 N 0.3409(3) 0.1643(2) 0.36582(16) 0.0490(6) Uani 1 1 d . . .
H1 H 0.2885 0.1275 0.3577 0.059 Uiso 1 1 calc R . .
C2 C 0.3383(3) 0.1730(2) 0.4425(2) 0.0486(8) Uani 1 1 d . . .
N3 N 0.4250(3) 0.2105(2) 0.47095(18) 0.0560(7) Uani 1 1 d . . .
C4 C 0.5411(3) 0.2298(2) 0.4203(2) 0.0483(7) Uani 1 1 d . . .
N5 N 0.5761(3) 0.2305(2) 0.34050(17) 0.0486(6) Uani 1 1 d . . .
H5 H 0.6615 0.2327 0.3170 0.058 Uiso 1 1 calc R . .
C6 C 0.2261(4) 0.1360(3) 0.5146(2) 0.0571(9) Uani 1 1 d . . .
C7 C 0.6370(4) 0.2584(3) 0.4673(2) 0.0625(9) Uani 1 1 d . . .
N8 N 0.5502(3) 0.0916(2) 0.23753(17) 0.0521(7) Uani 1 1 d . . .
H8 H 0.5458 0.0398 0.2758 0.063 Uiso 1 1 calc R . .
C9 C 0.6209(4) 0.0732(3) 0.1648(2) 0.0583(9) Uani 1 1 d . . .
N10 N 0.6524(4) 0.1388(3) 0.09786(19) 0.0686(9) Uani 1 1 d . . .
C11 C 0.6336(4) 0.2366(3) 0.1059(2) 0.0555(9) Uani 1 1 d . . .
N12 N 0.5738(3) 0.2816(2) 0.17188(17) 0.0502(7) Uani 1 1 d . . .
H12 H 0.5897 0.3407 0.1726 0.060 Uiso 1 1 calc R . .
C13 C 0.6774(5) -0.0401(3) 0.1459(3) 0.0794(12) Uani 1 1 d . . .
C14 C 0.6870(4) 0.2991(4) 0.0227(2) 0.0681(11) Uani 1 1 d . . .
N15 N 0.3175(3) 0.23084(19) 0.20333(15) 0.0458(6) Uani 1 1 d . . .
H15 H 0.3327 0.1797 0.1760 0.055 Uiso 1 1 calc R . .
C16 C 0.2077(3) 0.3015(2) 0.19578(18) 0.0425(7) Uani 1 1 d . . .
N17 N 0.1557(3) 0.3840(2) 0.2359(2) 0.0624(8) Uani 1 1 d . . .
C18 C 0.2306(3) 0.4089(2) 0.28084(19) 0.0470(7) Uani 1 1 d . . .
N19 N 0.3528(3) 0.36131(19) 0.29489(16) 0.0475(6) Uani 1 1 d . . .
H19 H 0.3940 0.3932 0.3182 0.057 Uiso 1 1 calc R . .
C20 C 0.1150(3) 0.2974(3) 0.13550(19) 0.0489(8) Uani 1 1 d . . .
C21 C 0.1531(4) 0.5086(3) 0.3198(2) 0.0612(9) Uani 1 1 d . . .
S1 S 0.3883(2) 0.42713(16) 0.77613(13) 0.1204(7) Uani 0.50 1 d PD A 1
O1 O 0.3952(4) 0.53769(18) 0.7660(2) 0.1204(7) Uani 0.50 1 d PD A 1
C22 C 0.3347(5) 0.4018(4) 0.68840(15) 0.1204(7) Uani 0.50 1 d PD A 1
H22A H 0.3848 0.4335 0.6379 0.181 Uiso 0.50 1 calc PR A 1
H22B H 0.2356 0.4293 0.6929 0.181 Uiso 0.50 1 calc PR A 1
H22C H 0.3549 0.3289 0.6873 0.181 Uiso 0.50 1 calc PR A 1
C23 C 0.2543(4) 0.3983(4) 0.86186(17) 0.1204(7) Uani 0.50 1 d PD A 1
H23A H 0.1953 0.3646 0.8440 0.181 Uiso 0.50 1 calc PR A 1
H23B H 0.1988 0.4608 0.8826 0.181 Uiso 0.50 1 calc PR A 1
H23C H 0.2961 0.3537 0.9053 0.181 Uiso 0.50 1 calc PR A 1
S1' S 0.3491(2) 0.46278(15) 0.73017(18) 0.1204(7) Uani 0.50 1 d PD B 2
O1' O 0.3934(3) 0.55396(16) 0.7451(4) 0.1204(7) Uani 0.50 1 d PD B 2
C22' C 0.2002(3) 0.4388(3) 0.8074(4) 0.1204(7) Uani 0.50 1 d PD B 2
H22D H 0.1683 0.4925 0.8426 0.181 Uiso 0.50 1 calc PR B 2
H22E H 0.2257 0.3739 0.8406 0.181 Uiso 0.50 1 calc PR B 2
H22F H 0.1264 0.4372 0.7807 0.181 Uiso 0.50 1 calc PR B 2
C23' C 0.4809(3) 0.34855(19) 0.7450(5) 0.1204(7) Uani 0.50 1 d PD B 2
H23D H 0.5695 0.3579 0.7108 0.181 Uiso 0.50 1 calc PR B 2
H23E H 0.4557 0.2920 0.7295 0.181 Uiso 0.50 1 calc PR B 2
H23F H 0.4883 0.3342 0.8026 0.181 Uiso 0.50 1 calc PR B 2
S2 S 0.8504(2) 0.04690(16) 0.70432(17) 0.1410(7) Uani 0.50 1 d PD C 1
O2 O 0.7420(2) -0.0174(2) 0.7279(4) 0.1410(7) Uani 0.50 1 d PD C 1
C24 C 0.8007(4) 0.1483(2) 0.7677(3) 0.1410(7) Uani 0.50 1 d PD C 1
H24A H 0.7210 0.1977 0.7520 0.212 Uiso 0.50 1 calc PR C 1
H24B H 0.8776 0.1811 0.7599 0.212 Uiso 0.50 1 calc PR C 1
H24C H 0.7766 0.1207 0.8254 0.212 Uiso 0.50 1 calc PR C 1
C25 C 1.0116(2) -0.0267(3) 0.7312(4) 0.1410(7) Uani 0.50 1 d PD C 1
H25A H 1.0611 0.0183 0.7442 0.212 Uiso 0.50 1 calc PR C 1
H25B H 1.0682 -0.0614 0.6850 0.212 Uiso 0.50 1 calc PR C 1
H25C H 0.9922 -0.0764 0.7790 0.212 Uiso 0.50 1 calc PR C 1
S2' S 0.7836(2) 0.04315(16) 0.76400(18) 0.1410(7) Uani 0.50 1 d PD D 2
O2' O 0.7234(3) -0.0137(2) 0.7177(3) 0.1410(7) Uani 0.50 1 d PD D 2
C24' C 0.9614(2) 0.0447(3) 0.7150(5) 0.1410(7) Uani 0.50 1 d PD D 2
H24D H 1.0022 -0.0147 0.6864 0.212 Uiso 0.50 1 calc PR D 2
H24E H 1.0135 0.0439 0.7566 0.212 Uiso 0.50 1 calc PR D 2
H24F H 0.9643 0.1058 0.6756 0.212 Uiso 0.50 1 calc PR D 2
C25' C 0.6972(4) 0.17525(18) 0.7580(5) 0.1410(7) Uani 0.50 1 d PD D 2
H25D H 0.6058 0.1835 0.7463 0.212 Uiso 0.50 1 calc PR D 2
H25E H 0.7514 0.2141 0.7142 0.212 Uiso 0.50 1 calc PR D 2
H25F H 0.6879 0.1996 0.8102 0.212 Uiso 0.50 1 calc PR D 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
Fe1 N19 1.912(2) . ?
Fe1 N1 1.916(3) . ?
Fe1 N15 1.916(3) . ?
Fe1 N12 1.936(3) . ?
Fe1 N5 1.937(3) . ?
Fe1 N8 1.947(3) . ?
Cl1 C6 1.765(4) . ?
Cl2 C6 1.752(4) . ?
Cl3 C6 1.771(4) . ?
Cl4 C7 1.761(4) . ?
Cl5 C7 1.754(4) . ?
Cl6 C7 1.750(4) . ?
Cl7 C13 1.756(5) . ?
Cl8 C13 1.762(5) . ?
Cl9 C13 1.753(5) . ?
Cl10 C14 1.752(5) . ?
Cl11 C14 1.758(4) . ?
Cl12 C14 1.755(4) . ?
Cl13 C20 1.744(3) . ?
Cl14 C20 1.749(4) . ?
Cl15 C20 1.757(3) . ?
Cl16 C21 1.754(4) . ?
Cl17 C21 1.759(4) . ?
Cl18 C21 1.755(4) . ?
N1 C2 1.295(4) . ?
N1 H1 0.8600 . ?
C2 N3 1.326(5) . ?
C2 C6 1.544(5) . ?
N3 C4 1.321(4) . ?
C4 N5 1.287(4) . ?
C4 C7 1.537(5) . ?
N5 H5 0.8600 . ?
N8 C9 1.280(4) . ?
N8 H8 0.8600 . ?
C9 N10 1.320(5) . ?
C9 C13 1.558(5) . ?
N10 C11 1.319(5) . ?
C11 N12 1.295(4) . ?
C11 C14 1.540(5) . ?
N12 H12 0.8600 . ?
N15 C16 1.278(4) . ?
N15 H15 0.8600 . ?
C16 N17 1.333(4) . ?
C16 C20 1.541(4) . ?
N17 C18 1.317(5) . ?
C18 N19 1.288(4) . ?
C18 C21 1.548(4) . ?
N19 H19 0.8600 . ?
S1 O1 1.496(4) . ?
S1 C23 1.774(4) . ?
S1 C22 1.788(4) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
S1' O1' 1.496(4) . ?
S1' C22' 1.781(4) . ?
S1' C23' 1.784(4) . ?
C22' H22D 0.9600 . ?
C22' H22E 0.9600 . ?
C22' H22F 0.9600 . ?
C23' H23D 0.9600 . ?
C23' H23E 0.9600 . ?
C23' H23F 0.9600 . ?
S2 O2 1.504(4) . ?
S2 C24 1.783(4) . ?
S2 C25 1.784(4) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
S2' O2' 1.496(4) . ?
S2' C25' 1.776(4) . ?
S2' C24' 1.782(4) . ?
C24' H24D 0.9600 . ?
C24' H24E 0.9600 . ?
C24' H24F 0.9600 . ?
C25' H25D 0.9600 . ?
C25' H25E 0.9600 . ?
C25' H25F 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N19 Fe1 N1 91.30(11) . . ?
N19 Fe1 N15 88.61(11) . . ?
N1 Fe1 N15 91.08(12) . . ?
N19 Fe1 N12 92.17(12) . . ?
N1 Fe1 N12 176.09(11) . . ?
N15 Fe1 N12 90.81(12) . . ?
N19 Fe1 N5 87.28(11) . . ?
N1 Fe1 N5 87.13(12) . . ?
N15 Fe1 N5 175.48(11) . . ?
N12 Fe1 N5 91.24(12) . . ?
N19 Fe1 N8 177.27(12) . . ?
N1 Fe1 N8 90.30(12) . . ?
N15 Fe1 N8 89.15(11) . . ?
N12 Fe1 N8 86.30(12) . . ?
N5 Fe1 N8 95.01(12) . . ?
C2 N1 Fe1 125.4(2) . . ?
C2 N1 H1 117.3 . . ?
Fe1 N1 H1 117.3 . . ?
N1 C2 N3 128.0(3) . . ?
N1 C2 C6 120.8(3) . . ?
N3 C2 C6 111.2(3) . . ?
C4 N3 C2 119.6(3) . . ?
N5 C4 N3 128.1(3) . . ?
N5 C4 C7 120.1(3) . . ?
N3 C4 C7 111.7(3) . . ?
C4 N5 Fe1 125.2(2) . . ?
C4 N5 H5 117.4 . . ?
Fe1 N5 H5 117.4 . . ?
C2 C6 Cl2 109.1(3) . . ?
C2 C6 Cl1 112.8(3) . . ?
Cl2 C6 Cl1 109.1(2) . . ?
C2 C6 Cl3 108.8(2) . . ?
Cl2 C6 Cl3 109.7(2) . . ?
Cl1 C6 Cl3 107.3(2) . . ?
C4 C7 Cl6 113.4(3) . . ?
C4 C7 Cl5 111.1(3) . . ?
Cl6 C7 Cl5 108.2(2) . . ?
C4 C7 Cl4 107.0(2) . . ?
Cl6 C7 Cl4 108.2(2) . . ?
Cl5 C7 Cl4 108.7(2) . . ?
C9 N8 Fe1 125.6(2) . . ?
C9 N8 H8 117.2 . . ?
Fe1 N8 H8 117.2 . . ?
N8 C9 N10 129.0(3) . . ?
N8 C9 C13 119.6(3) . . ?
N10 C9 C13 111.3(3) . . ?
C11 N10 C9 119.2(3) . . ?
N12 C11 N10 127.9(3) . . ?
N12 C11 C14 120.5(3) . . ?
N10 C11 C14 111.5(3) . . ?
C11 N12 Fe1 125.4(3) . . ?
C11 N12 H12 117.3 . . ?
Fe1 N12 H12 117.3 . . ?
C9 C13 Cl9 108.2(3) . . ?
C9 C13 Cl7 112.2(3) . . ?
Cl9 C13 Cl7 108.8(3) . . ?
C9 C13 Cl8 110.3(3) . . ?
Cl9 C13 Cl8 108.7(2) . . ?
Cl7 C13 Cl8 108.6(2) . . ?
C11 C14 Cl10 113.6(3) . . ?
C11 C14 Cl12 111.0(3) . . ?
Cl10 C14 Cl12 107.2(3) . . ?
C11 C14 Cl11 107.1(3) . . ?
Cl10 C14 Cl11 107.7(2) . . ?
Cl12 C14 Cl11 110.1(2) . . ?
C16 N15 Fe1 126.9(2) . . ?
C16 N15 H15 116.5 . . ?
Fe1 N15 H15 116.5 . . ?
N15 C16 N17 128.1(3) . . ?
N15 C16 C20 120.8(3) . . ?
N17 C16 C20 111.1(3) . . ?
C18 N17 C16 119.9(3) . . ?
N19 C18 N17 128.4(3) . . ?
N19 C18 C21 120.0(3) . . ?
N17 C18 C21 111.6(3) . . ?
C18 N19 Fe1 126.4(2) . . ?
C18 N19 H19 116.8 . . ?
Fe1 N19 H19 116.8 . . ?
C16 C20 Cl13 110.1(2) . . ?
C16 C20 Cl14 109.1(2) . . ?
Cl13 C20 Cl14 108.36(18) . . ?
C16 C20 Cl15 112.8(2) . . ?
Cl13 C20 Cl15 109.0(2) . . ?
Cl14 C20 Cl15 107.41(17) . . ?
C18 C21 Cl16 109.5(3) . . ?
C18 C21 Cl18 113.7(3) . . ?
Cl16 C21 Cl18 109.3(2) . . ?
C18 C21 Cl17 108.0(3) . . ?
Cl16 C21 Cl17 109.5(2) . . ?
Cl18 C21 Cl17 106.8(2) . . ?
O1 S1 C23 111.3(2) . . ?
O1 S1 C22 110.0(2) . . ?
C23 S1 C22 103.5(2) . . ?
S1 C22 H22A 109.5 . . ?
S1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
S1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
S1 C23 H23A 109.5 . . ?
S1 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
S1 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1' S1' C22' 110.6(2) . . ?
O1' S1' C23' 110.4(2) . . ?
C22' S1' C23' 103.4(2) . . ?
S1' C22' H22D 109.5 . . ?
S1' C22' H22E 109.5 . . ?
H22D C22' H22E 109.5 . . ?
S1' C22' H22F 109.5 . . ?
H22D C22' H22F 109.5 . . ?
H22E C22' H22F 109.5 . . ?
S1' C23' H23D 109.5 . . ?
S1' C23' H23E 109.5 . . ?
H23D C23' H23E 109.5 . . ?
S1' C23' H23F 109.5 . . ?
H23D C23' H23F 109.5 . . ?
H23E C23' H23F 109.5 . . ?
O2 S2 C24 109.8(2) . . ?
O2 S2 C25 109.9(2) . . ?
C24 S2 C25 103.3(2) . . ?
S2 C24 H24A 109.5 . . ?
S2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
S2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
S2 C25 H25A 109.5 . . ?
S2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
S2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2' S2' C25' 110.9(2) . . ?
O2' S2' C24' 110.4(2) . . ?
C25' S2' C24' 103.8(2) . . ?
S2' C24' H24D 109.5 . . ?
S2' C24' H24E 109.5 . . ?
H24D C24' H24E 109.5 . . ?
S2' C24' H24F 109.5 . . ?
H24D C24' H24F 109.5 . . ?
H24E C24' H24F 109.5 . . ?
S2' C25' H25D 109.5 . . ?
S2' C25' H25E 109.5 . . ?
H25D C25' H25E 109.5 . . ?
S2' C25' H25F 109.5 . . ?
H25D C25' H25F 109.5 . . ?
H25E C25' H25F 109.5 . . ?

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
N19 Fe1 N1 C2 -63.4(3) . . . . ?
N15 Fe1 N1 C2 -152.0(3) . . . . ?
N5 Fe1 N1 C2 23.9(3) . . . . ?
N8 Fe1 N1 C2 118.9(3) . . . . ?
Fe1 N1 C2 N3 -12.2(5) . . . . ?
Fe1 N1 C2 C6 168.9(2) . . . . ?
N1 C2 N3 C4 -10.3(5) . . . . ?
C6 C2 N3 C4 168.8(3) . . . . ?
C2 N3 C4 N5 10.4(5) . . . . ?
C2 N3 C4 C7 -172.2(3) . . . . ?
N3 C4 N5 Fe1 11.7(5) . . . . ?
C7 C4 N5 Fe1 -165.5(2) . . . . ?
N19 Fe1 N5 C4 67.7(3) . . . . ?
N1 Fe1 N5 C4 -23.7(3) . . . . ?
N12 Fe1 N5 C4 159.8(3) . . . . ?
N8 Fe1 N5 C4 -113.8(3) . . . . ?
N1 C2 C6 Cl2 -126.0(3) . . . . ?
N3 C2 C6 Cl2 54.9(3) . . . . ?
N1 C2 C6 Cl1 -4.7(4) . . . . ?
N3 C2 C6 Cl1 176.2(2) . . . . ?
N1 C2 C6 Cl3 114.3(3) . . . . ?
N3 C2 C6 Cl3 -64.8(3) . . . . ?
N5 C4 C7 Cl6 -11.4(4) . . . . ?
N3 C4 C7 Cl6 171.0(2) . . . . ?
N5 C4 C7 Cl5 -133.6(3) . . . . ?
N3 C4 C7 Cl5 48.8(3) . . . . ?
N5 C4 C7 Cl4 107.9(3) . . . . ?
N3 C4 C7 Cl4 -69.8(3) . . . . ?
N1 Fe1 N8 C9 161.5(3) . . . . ?
N15 Fe1 N8 C9 70.4(3) . . . . ?
N12 Fe1 N8 C9 -20.5(3) . . . . ?
N5 Fe1 N8 C9 -111.4(3) . . . . ?
Fe1 N8 C9 N10 5.7(6) . . . . ?
Fe1 N8 C9 C13 -171.9(3) . . . . ?
N8 C9 N10 C11 13.5(7) . . . . ?
C13 C9 N10 C11 -168.7(4) . . . . ?
C9 N10 C11 N12 -7.2(6) . . . . ?
C9 N10 C11 C14 175.5(4) . . . . ?
N10 C11 N12 Fe1 -17.3(6) . . . . ?
C14 C11 N12 Fe1 159.8(3) . . . . ?
N19 Fe1 N12 C11 -152.1(3) . . . . ?
N15 Fe1 N12 C11 -63.4(3) . . . . ?
N5 Fe1 N12 C11 120.6(3) . . . . ?
N8 Fe1 N12 C11 25.7(3) . . . . ?
N8 C9 C13 Cl9 106.8(4) . . . . ?
N10 C9 C13 Cl9 -71.3(4) . . . . ?
N8 C9 C13 Cl7 -13.2(5) . . . . ?
N10 C9 C13 Cl7 168.7(3) . . . . ?
N8 C9 C13 Cl8 -134.5(3) . . . . ?
N10 C9 C13 Cl8 47.5(4) . . . . ?
N12 C11 C14 Cl10 6.3(5) . . . . ?
N10 C11 C14 Cl10 -176.2(3) . . . . ?
N12 C11 C14 Cl12 127.3(3) . . . . ?
N10 C11 C14 Cl12 -55.2(4) . . . . ?
N12 C11 C14 Cl11 -112.5(4) . . . . ?
N10 C11 C14 Cl11 65.0(4) . . . . ?
N19 Fe1 N15 C16 -4.7(3) . . . . ?
N1 Fe1 N15 C16 86.6(3) . . . . ?
N12 Fe1 N15 C16 -96.8(3) . . . . ?
N8 Fe1 N15 C16 176.9(3) . . . . ?
Fe1 N15 C16 N17 -5.4(5) . . . . ?
Fe1 N15 C16 C20 175.7(2) . . . . ?
N15 C16 N17 C18 11.0(5) . . . . ?
C20 C16 N17 C18 -170.1(3) . . . . ?
C16 N17 C18 N19 -2.3(6) . . . . ?
C16 N17 C18 C21 178.2(3) . . . . ?
N17 C18 N19 Fe1 -10.7(5) . . . . ?
C21 C18 N19 Fe1 168.7(2) . . . . ?
N1 Fe1 N19 C18 -79.1(3) . . . . ?
N15 Fe1 N19 C18 11.9(3) . . . . ?
N12 Fe1 N19 C18 102.7(3) . . . . ?
N5 Fe1 N19 C18 -166.2(3) . . . . ?
N15 C16 C20 Cl13 115.1(3) . . . . ?
N17 C16 C20 Cl13 -63.9(3) . . . . ?
N15 C16 C20 Cl14 -126.1(3) . . . . ?
N17 C16 C20 Cl14 54.9(3) . . . . ?
N15 C16 C20 Cl15 -6.8(4) . . . . ?
N17 C16 C20 Cl15 174.1(2) . . . . ?
N19 C18 C21 Cl16 122.7(3) . . . . ?
N17 C18 C21 Cl16 -57.8(4) . . . . ?
N19 C18 C21 Cl18 0.2(4) . . . . ?
N17 C18 C21 Cl18 179.7(3) . . . . ?
N19 C18 C21 Cl17 -118.1(3) . . . . ?
N17 C18 C21 Cl17 61.4(4) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag

N1 H1 O2' 2_656 0.86 2.20 2.946(5) 145 ?
N1 H1 O2 2_656 0.86 2.36 3.117(5) 147 ?
N12 H12 O1 2_666 0.86 2.15 2.941(5) 153 ?
N12 H12 O1' 2_666 0.86 2.21 2.954(5) 144 ?
N19 H19 O1' 2_666 0.86 2.37 2.948(5) 125 ?
N19 H19 O1 2_666 0.86 2.54 3.061(5) 120 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.25
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         1.738
_refine_diff_density_min         -1.393
_refine_diff_density_rms         0.102
_database_code_depnum_ccdc_archive 'CCDC 988933'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_new1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C12 H6 Cl18 Co N9, 2(C2 H6 O S)'
_chemical_formula_sum            'C16 H18 Cl18 Co N9 O2 S2'
_chemical_formula_weight         1129.54

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_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_symmetry_Int_Tables_number      2

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

_cell_length_a                   10.171(3)
_cell_length_b                   13.499(4)
_cell_length_c                   16.468(5)
_cell_angle_alpha                79.309(6)
_cell_angle_beta                 76.007(6)
_cell_angle_gamma                74.967(6)
_cell_volume                     2100.6(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3264
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      27.96

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.786
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1116
_exptl_absorpt_coefficient_mu    1.687
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6778
_exptl_absorpt_correction_T_max  0.7291
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2003)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      296(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 APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            38693
_diffrn_reflns_av_R_equivalents  0.0316
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.90
_diffrn_reflns_theta_max         28.30
_reflns_number_total             10016
_reflns_number_gt                5748
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'APEX2 v2008.6-1 (Bruker AXS)'
_computing_data_reduction        'SAINT V7.34A (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_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 F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1231P)²+2.0712P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         10016
_refine_ls_number_parameters     471
_refine_ls_number_restraints     95
_refine_ls_R_factor_all          0.1234
_refine_ls_R_factor_gt           0.0770
_refine_ls_wR_factor_ref         0.2395
_refine_ls_wR_factor_gt          0.1981
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.014
_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 0.04960(6) 0.26988(5) 0.23319(4) 0.0567(2) Uani 1 1 d . . .
N1 N -0.0681(5) 0.2163(4) 0.3301(3) 0.0666(11) Uani 1 1 d D . .
C2 C -0.1351(6) 0.2636(5) 0.3942(4) 0.0794(16) Uani 1 1 d . . .
N3 N -0.1570(6) 0.3638(5) 0.3981(4) 0.0937(17) Uani 1 1 d . . .
C4 C -0.1199(6) 0.4273(5) 0.3303(4) 0.0773(17) Uani 1 1 d . . .
N5 N -0.0414(5) 0.4053(3) 0.2596(3) 0.0692(12) Uani 1 1 d D . .
C6 C -0.1916(7) 0.2015(7) 0.4790(4) 0.095(2) Uani 1 1 d . . .
C7 C -0.1710(9) 0.5409(6) 0.3473(5) 0.111(3) Uani 1 1 d . . .
N8 N 0.1811(4) 0.2649(3) 0.3005(2) 0.0589(9) Uani 1 1 d D . .
C9 C 0.2902(5) 0.1951(4) 0.3068(3) 0.0547(10) Uani 1 1 d . . .
N10 N 0.3431(4) 0.1122(4) 0.2665(3) 0.0712(12) Uani 1 1 d . . .
C11 C 0.2665(5) 0.0875(4) 0.2217(3) 0.0610(12) Uani 1 1 d . . .
N12 N 0.1452(4) 0.1351(3) 0.2088(3) 0.0617(10) Uani 1 1 d D . .
C13 C 0.3828(6) 0.2004(4) 0.3672(3) 0.0649(12) Uani 1 1 d . . .
C14 C 0.3459(6) -0.0121(4) 0.1818(4) 0.0738(15) Uani 1 1 d . . .
N15 N 0.1647(5) 0.3285(3) 0.1358(3) 0.0633(10) Uani 1 1 d D . .
C16 C 0.1619(5) 0.3254(4) 0.0598(3) 0.0631(12) Uani 1 1 d . . .
N17 N 0.0701(5) 0.2946(4) 0.0300(3) 0.0725(12) Uani 1 1 d . . .
C18 C -0.0411(5) 0.2724(4) 0.0818(3) 0.0608(12) Uani 1 1 d . . .
N19 N -0.0730(5) 0.2669(3) 0.1629(3) 0.0638(11) Uani 1 1 d D . .
C20 C 0.2772(6) 0.3602(5) -0.0124(4) 0.0738(14) Uani 1 1 d . . .
C21 C -0.1370(7) 0.2431(5) 0.0343(4) 0.0836(17) Uani 1 1 d . . .
Cl1 Cl -0.1789(4) 0.0742(2) 0.47327(17) 0.1417(9) Uani 1 1 d . . .
Cl2 Cl -0.3673(2) 0.2562(3) 0.51729(17) 0.1403(10) Uani 1 1 d . . .
Cl3 Cl -0.0907(3) 0.2091(3) 0.55111(16) 0.1425(10) Uani 1 1 d . . .
Cl4 Cl -0.0745(3) 0.56207(17) 0.41568(14) 0.1188(7) Uani 1 1 d . . .
Cl5 Cl -0.3466(3) 0.5668(3) 0.3974(3) 0.2012(19) Uani 1 1 d . . .
Cl6 Cl -0.1431(5) 0.62899(17) 0.25394(18) 0.1888(18) Uani 1 1 d . . .
Cl7 Cl 0.4100(3) 0.08530(18) 0.43317(16) 0.1347(9) Uani 1 1 d . . .
Cl8 Cl 0.3091(2) 0.30037(16) 0.42975(12) 0.1037(6) Uani 1 1 d . . .
Cl9 Cl 0.5435(2) 0.2193(3) 0.30769(16) 0.1357(10) Uani 1 1 d . . .
Cl10 Cl 0.3908(3) -0.11283(13) 0.26068(15) 0.1157(7) Uani 1 1 d . . .
Cl11 Cl 0.4969(2) 0.01278(17) 0.11145(14) 0.1191(7) Uani 1 1 d . . .
Cl12 Cl 0.2494(2) -0.05013(18) 0.12187(18) 0.1328(10) Uani 1 1 d . . .
Cl13 Cl 0.3590(2) 0.25859(15) -0.07193(14) 0.1114(7) Uani 1 1 d . . .
Cl14 Cl 0.40029(19) 0.40184(18) 0.02313(13) 0.1022(5) Uani 1 1 d . . .
Cl15 Cl 0.1964(2) 0.46787(14) -0.07928(13) 0.0998(5) Uani 1 1 d . . .
Cl16 Cl -0.0515(3) 0.12130(18) 0.0021(2) 0.1431(11) Uani 1 1 d . . .
Cl17 Cl -0.1602(3) 0.3317(2) -0.05617(14) 0.1221(7) Uani 1 1 d . . .
Cl18 Cl -0.2994(2) 0.2343(3) 0.09596(16) 0.1307(9) Uani 1 1 d . . .
H15 H 0.230(7) 0.353(6) 0.147(5) 0.11(2) Uiso 1 1 d D . .
H1 H -0.062(6) 0.149(3) 0.345(4) 0.066(16) Uiso 1 1 d D . .
H12 H 0.113(7) 0.101(5) 0.179(4) 0.09(2) Uiso 1 1 d D . .
H8 H 0.167(8) 0.319(4) 0.327(5) 0.11(2) Uiso 1 1 d D . .
H19 H -0.132(7) 0.230(6) 0.194(5) 0.10(3) Uiso 1 1 d D . .
H5 H -0.027(9) 0.452(5) 0.215(4) 0.11(3) Uiso 1 1 d D . .
O3 O -0.1059(7) 0.0420(5) 0.2552(5) 0.135(2) Uani 1 1 d D . .
S1A S -0.1168(5) -0.0678(4) 0.2581(4) 0.177(2) Uani 0.760(6) 1 d PD A 1
C1A C -0.245(3) -0.0962(15) 0.3411(13) 0.245(14) Uani 0.760(6) 1 d PD A 1
H1A1 H -0.2263 -0.0844 0.3925 0.367 Uiso 0.760(6) 1 calc PR A 1
H1A2 H -0.2485 -0.1674 0.3450 0.367 Uiso 0.760(6) 1 calc PR A 1
H1A3 H -0.3331 -0.0526 0.3326 0.367 Uiso 0.760(6) 1 calc PR A 1
C2A C -0.219(4) -0.069(2) 0.1909(19) 0.306(19) Uani 0.760(6) 1 d PD A 1
H2A1 H -0.1739 -0.0505 0.1339 0.459 Uiso 0.760(6) 1 calc PR A 1
H2A2 H -0.3067 -0.0210 0.2042 0.459 Uiso 0.760(6) 1 calc PR A 1
H2A3 H -0.2353 -0.1377 0.1965 0.459 Uiso 0.760(6) 1 calc PR A 1
S1C S -0.2129(14) -0.0140(12) 0.2550(14) 0.177(2) Uani 0.240(6) 1 d PD A 2
C1C C -0.194(6) -0.125(3) 0.325(4) 0.245(14) Uani 0.240(6) 1 d PD A 2
H1C1 H -0.1818 -0.1092 0.3770 0.367 Uiso 0.240(6) 1 calc PR A 2
H1C2 H -0.1143 -0.1746 0.3020 0.367 Uiso 0.240(6) 1 calc PR A 2
H1C3 H -0.2757 -0.1520 0.3356 0.367 Uiso 0.240(6) 1 calc PR A 2
C2C C -0.156(7) -0.088(5) 0.174(3) 0.306(19) Uani 0.240(6) 1 d PD A 2
H2C1 H -0.0926 -0.0567 0.1299 0.459 Uiso 0.240(6) 1 calc PR A 2
H2C2 H -0.2336 -0.0921 0.1529 0.459 Uiso 0.240(6) 1 calc PR A 2
H2C3 H -0.1089 -0.1559 0.1946 0.459 Uiso 0.240(6) 1 calc PR A 2
O2 O 0.2415(10) 0.4774(6) 0.2264(5) 0.165(3) Uani 1 1 d DU . .
S2B S 0.3522(11) 0.5429(7) 0.2024(5) 0.178(2) Uani 0.473(5) 1 d PDU B 1
C1B C 0.497(2) 0.4688(19) 0.233(3) 0.216(5) Uani 0.473(5) 1 d PDU B 1
H1B1 H 0.5335 0.4112 0.2017 0.324 Uiso 0.473(5) 1 calc PR B 1
H1B2 H 0.4756 0.4439 0.2924 0.324 Uiso 0.473(5) 1 calc PR B 1
H1B3 H 0.5660 0.5094 0.2236 0.324 Uiso 0.473(5) 1 calc PR B 1
C3B C 0.317(3) 0.609(2) 0.2879(19) 0.216(5) Uani 0.473(5) 1 d PDU B 1
H3B1 H 0.2283 0.6573 0.2900 0.324 Uiso 0.473(5) 1 calc PR B 1
H3B2 H 0.3879 0.6464 0.2823 0.324 Uiso 0.473(5) 1 calc PR B 1
H3B3 H 0.3144 0.5612 0.3388 0.324 Uiso 0.473(5) 1 calc PR B 1
S2D S 0.2830(9) 0.5486(6) 0.2624(4) 0.178(2) Uani 0.527(5) 1 d PDU B 2
C1D C 0.4637(19) 0.519(2) 0.244(3) 0.216(5) Uani 0.527(5) 1 d PDU B 2
H1D1 H 0.4980 0.4465 0.2387 0.324 Uiso 0.527(5) 1 calc PR B 2
H1D2 H 0.4934 0.5343 0.2904 0.324 Uiso 0.527(5) 1 calc PR B 2
H1D3 H 0.4994 0.5590 0.1929 0.324 Uiso 0.527(5) 1 calc PR B 2
C3D C 0.287(3) 0.6640(12) 0.2049(19) 0.216(5) Uani 0.527(5) 1 d PDU B 2
H3D1 H 0.2066 0.6881 0.1803 0.324 Uiso 0.527(5) 1 calc PR B 2
H3D2 H 0.3696 0.6578 0.1610 0.324 Uiso 0.527(5) 1 calc PR B 2
H3D3 H 0.2888 0.7124 0.2405 0.324 Uiso 0.527(5) 1 calc PR B 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 N12 1.892(4) . ?
Co1 N1 1.897(5) . ?
Co1 N5 1.900(4) . ?
Co1 N19 1.907(4) . ?
Co1 N8 1.915(4) . ?
Co1 N15 1.915(5) . ?
N1 C2 1.290(7) . ?
N1 H1 0.89(4) . ?
C2 N3 1.323(9) . ?
C2 C6 1.552(10) . ?
N3 C4 1.316(9) . ?
C4 N5 1.279(8) . ?
C4 C7 1.543(8) . ?
N5 H5 0.89(4) . ?
C6 Cl1 1.708(9) . ?
C6 Cl2 1.755(7) . ?
C6 Cl3 1.778(7) . ?
C7 Cl5 1.749(9) . ?
C7 Cl4 1.764(7) . ?
C7 Cl6 1.773(11) . ?
N8 C9 1.268(6) . ?
N8 H8 0.88(4) . ?
C9 N10 1.331(6) . ?
C9 C13 1.548(6) . ?
N10 C11 1.329(6) . ?
C11 N12 1.283(6) . ?
C11 C14 1.549(6) . ?
N12 H12 0.89(4) . ?
C13 Cl7 1.723(6) . ?
C13 Cl9 1.745(6) . ?
C13 Cl8 1.750(5) . ?
C14 Cl10 1.748(6) . ?
C14 Cl11 1.754(7) . ?
C14 Cl12 1.767(6) . ?
N15 C16 1.268(6) . ?
N15 H15 0.88(4) . ?
C16 N17 1.336(7) . ?
C16 C20 1.554(9) . ?
N17 C18 1.309(7) . ?
C18 N19 1.290(7) . ?
C18 C21 1.551(7) . ?
N19 H19 0.89(4) . ?
C20 Cl13 1.745(5) . ?
C20 Cl14 1.752(6) . ?
C20 Cl15 1.796(6) . ?
C21 Cl18 1.738(8) . ?
C21 Cl17 1.751(7) . ?
C21 Cl16 1.760(6) . ?
O3 S1C 1.479(11) . ?
O3 S1A 1.506(7) . ?
S1A C1A 1.710(14) . ?
S1A C2A 1.702(18) . ?
C1A H1A1 0.9600 . ?
C1A H1A2 0.9600 . ?
C1A H1A3 0.9600 . ?
C2A H2A1 0.9600 . ?
C2A H2A2 0.9600 . ?
C2A H2A3 0.9600 . ?
S1C C1C 1.71(2) . ?
S1C C2C 1.71(2) . ?
C1C H1C1 0.9600 . ?
C1C H1C2 0.9600 . ?
C1C H1C3 0.9600 . ?
C2C H2C1 0.9600 . ?
C2C H2C2 0.9600 . ?
C2C H2C3 0.9600 . ?
O2 S2D 1.413(8) . ?
O2 S2B 1.541(9) . ?
S2B C1B 1.689(18) . ?
S2B C3B 1.724(17) . ?
C1B H1B1 0.9600 . ?
C1B H1B2 0.9600 . ?
C1B H1B3 0.9600 . ?
C3B H3B1 0.9600 . ?
C3B H3B2 0.9600 . ?
C3B H3B3 0.9600 . ?
S2D C3D 1.671(17) . ?
S2D C1D 1.739(17) . ?
C1D H1D1 0.9600 . ?
C1D H1D2 0.9600 . ?
C1D H1D3 0.9600 . ?
C3D H3D1 0.9600 . ?
C3D H3D2 0.9600 . ?
C3D H3D3 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N12 Co1 N1 91.6(2) . . ?
N12 Co1 N5 178.00(18) . . ?
N1 Co1 N5 88.6(2) . . ?
N12 Co1 N19 87.67(17) . . ?
N1 Co1 N19 91.3(2) . . ?
N5 Co1 N19 94.31(18) . . ?
N12 Co1 N8 88.57(17) . . ?
N1 Co1 N8 89.79(19) . . ?
N5 Co1 N8 89.44(17) . . ?
N19 Co1 N8 176.12(16) . . ?
N12 Co1 N15 90.26(19) . . ?
N1 Co1 N15 178.10(19) . . ?
N5 Co1 N15 89.5(2) . . ?
N19 Co1 N15 88.5(2) . . ?
N8 Co1 N15 90.52(18) . . ?
C2 N1 Co1 126.3(5) . . ?
C2 N1 H1 108(4) . . ?
Co1 N1 H1 122(4) . . ?
N1 C2 N3 126.3(7) . . ?
N1 C2 C6 120.2(6) . . ?
N3 C2 C6 113.3(5) . . ?
C4 N3 C2 120.4(5) . . ?
N5 C4 N3 128.6(5) . . ?
N5 C4 C7 120.0(7) . . ?
N3 C4 C7 111.1(6) . . ?
C4 N5 Co1 125.5(5) . . ?
C4 N5 H5 123(6) . . ?
Co1 N5 H5 111(6) . . ?
C2 C6 Cl1 114.3(4) . . ?
C2 C6 Cl2 110.8(5) . . ?
Cl1 C6 Cl2 107.3(4) . . ?
C2 C6 Cl3 106.1(5) . . ?
Cl1 C6 Cl3 108.7(5) . . ?
Cl2 C6 Cl3 109.5(4) . . ?
C4 C7 Cl5 111.0(7) . . ?
C4 C7 Cl4 108.3(4) . . ?
Cl5 C7 Cl4 107.8(4) . . ?
C4 C7 Cl6 112.2(5) . . ?
Cl5 C7 Cl6 110.4(4) . . ?
Cl4 C7 Cl6 106.9(5) . . ?
C9 N8 Co1 126.7(3) . . ?
C9 N8 H8 117(5) . . ?
Co1 N8 H8 116(5) . . ?
N8 C9 N10 128.9(4) . . ?
N8 C9 C13 120.2(4) . . ?
N10 C9 C13 110.9(4) . . ?
C9 N10 C11 118.6(4) . . ?
N12 C11 N10 128.7(4) . . ?
N12 C11 C14 121.1(4) . . ?
N10 C11 C14 110.2(4) . . ?
C11 N12 Co1 126.5(3) . . ?
C11 N12 H12 112(5) . . ?
Co1 N12 H12 121(5) . . ?
C9 C13 Cl7 109.6(4) . . ?
C9 C13 Cl9 109.0(3) . . ?
Cl7 C13 Cl9 108.4(3) . . ?
C9 C13 Cl8 112.8(3) . . ?
Cl7 C13 Cl8 108.1(3) . . ?
Cl9 C13 Cl8 108.7(3) . . ?
C11 C14 Cl10 109.9(4) . . ?
C11 C14 Cl11 108.5(4) . . ?
Cl10 C14 Cl11 109.7(3) . . ?
C11 C14 Cl12 112.6(4) . . ?
Cl10 C14 Cl12 109.6(3) . . ?
Cl11 C14 Cl12 106.3(3) . . ?
C16 N15 Co1 125.5(4) . . ?
C16 N15 H15 120(5) . . ?
Co1 N15 H15 114(5) . . ?
N15 C16 N17 128.6(5) . . ?
N15 C16 C20 119.7(5) . . ?
N17 C16 C20 111.7(4) . . ?
C18 N17 C16 119.5(4) . . ?
N19 C18 N17 128.8(4) . . ?
N19 C18 C21 119.7(5) . . ?
N17 C18 C21 111.4(5) . . ?
C18 N19 Co1 125.2(4) . . ?
C18 N19 H19 121(6) . . ?
Co1 N19 H19 106(6) . . ?
C16 C20 Cl13 109.0(4) . . ?
C16 C20 Cl14 113.7(4) . . ?
Cl13 C20 Cl14 110.2(3) . . ?
C16 C20 Cl15 108.3(4) . . ?
Cl13 C20 Cl15 108.7(3) . . ?
Cl14 C20 Cl15 106.8(3) . . ?
C18 C21 Cl18 113.6(4) . . ?
C18 C21 Cl17 111.0(5) . . ?
Cl18 C21 Cl17 108.7(3) . . ?
C18 C21 Cl16 106.6(4) . . ?
Cl18 C21 Cl16 108.6(4) . . ?
Cl17 C21 Cl16 108.1(4) . . ?
O3 S1A C1A 109.5(6) . . ?
O3 S1A C2A 108.6(10) . . ?
C1A S1A C2A 89.1(12) . . ?
S1A C1A H1A1 109.5 . . ?
S1A C1A H1A2 109.5 . . ?
H1A1 C1A H1A2 109.5 . . ?
S1A C1A H1A3 109.5 . . ?
H1A1 C1A H1A3 109.5 . . ?
H1A2 C1A H1A3 109.5 . . ?
S1A C2A H2A1 109.5 . . ?
S1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
S1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
O3 S1C C1C 109.3(14) . . ?
O3 S1C C2C 109.1(14) . . ?
C1C S1C C2C 89.1(14) . . ?
S1C C1C H1C1 109.5 . . ?
S1C C1C H1C2 109.5 . . ?
H1C1 C1C H1C2 109.5 . . ?
S1C C1C H1C3 109.5 . . ?
H1C1 C1C H1C3 109.5 . . ?
H1C2 C1C H1C3 109.5 . . ?
S1C C2C H2C1 109.5 . . ?
S1C C2C H2C2 109.5 . . ?
H2C1 C2C H2C2 109.5 . . ?
S1C C2C H2C3 109.5 . . ?
H2C1 C2C H2C3 109.5 . . ?
H2C2 C2C H2C3 109.5 . . ?
O2 S2B C1B 107.4(10) . . ?
O2 S2B C3B 102.8(9) . . ?
C1B S2B C3B 89.8(12) . . ?
S2B C1B H1B1 109.5 . . ?
S2B C1B H1B2 109.5 . . ?
H1B1 C1B H1B2 109.5 . . ?
S2B C1B H1B3 109.5 . . ?
H1B1 C1B H1B3 109.5 . . ?
H1B2 C1B H1B3 109.5 . . ?
S2B C3B H3B1 109.5 . . ?
S2B C3B H3B2 109.5 . . ?
H3B1 C3B H3B2 109.5 . . ?
S2B C3B H3B3 109.5 . . ?
H3B1 C3B H3B3 109.5 . . ?
H3B2 C3B H3B3 109.5 . . ?
O2 S2D C3D 116.4(9) . . ?
O2 S2D C1D 108.0(9) . . ?
C3D S2D C1D 89.3(11) . . ?
S2D C1D H1D1 109.5 . . ?
S2D C1D H1D2 109.5 . . ?
H1D1 C1D H1D2 109.5 . . ?
S2D C1D H1D3 109.5 . . ?
H1D1 C1D H1D3 109.5 . . ?
H1D2 C1D H1D3 109.5 . . ?
S2D C3D H3D1 109.5 . . ?
S2D C3D H3D2 109.5 . . ?
H3D1 C3D H3D2 109.5 . . ?
S2D C3D H3D3 109.5 . . ?
H3D1 C3D H3D3 109.5 . . ?
H3D2 C3D H3D3 109.5 . . ?

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
N12 Co1 N1 C2 157.3(5) . . . . ?
N5 Co1 N1 C2 -20.7(5) . . . . ?
N19 Co1 N1 C2 -115.0(5) . . . . ?
N8 Co1 N1 C2 68.8(5) . . . . ?
Co1 N1 C2 N3 14.2(9) . . . . ?
Co1 N1 C2 C6 -162.0(4) . . . . ?
N1 C2 N3 C4 6.3(10) . . . . ?
C6 C2 N3 C4 -177.3(6) . . . . ?
C2 N3 C4 N5 -13.2(11) . . . . ?
C2 N3 C4 C7 173.3(6) . . . . ?
N3 C4 N5 Co1 -1.4(9) . . . . ?
C7 C4 N5 Co1 171.6(4) . . . . ?
N1 Co1 N5 C4 14.7(5) . . . . ?
N19 Co1 N5 C4 105.9(5) . . . . ?
N8 Co1 N5 C4 -75.1(5) . . . . ?
N15 Co1 N5 C4 -165.6(5) . . . . ?
N1 C2 C6 Cl1 -8.9(8) . . . . ?
N3 C2 C6 Cl1 174.4(5) . . . . ?
N1 C2 C6 Cl2 -130.3(5) . . . . ?
N3 C2 C6 Cl2 53.0(7) . . . . ?
N1 C2 C6 Cl3 110.9(6) . . . . ?
N3 C2 C6 Cl3 -65.8(6) . . . . ?
N5 C4 C7 Cl5 137.7(6) . . . . ?
N3 C4 C7 Cl5 -48.1(7) . . . . ?
N5 C4 C7 Cl4 -104.2(6) . . . . ?
N3 C4 C7 Cl4 70.0(8) . . . . ?
N5 C4 C7 Cl6 13.6(8) . . . . ?
N3 C4 C7 Cl6 -172.2(5) . . . . ?
N12 Co1 N8 C9 7.2(5) . . . . ?
N1 Co1 N8 C9 98.9(5) . . . . ?
N5 Co1 N8 C9 -172.5(5) . . . . ?
N15 Co1 N8 C9 -83.0(5) . . . . ?
Co1 N8 C9 N10 3.3(8) . . . . ?
Co1 N8 C9 C13 -177.5(4) . . . . ?
N8 C9 N10 C11 -10.5(9) . . . . ?
C13 C9 N10 C11 170.2(5) . . . . ?
C9 N10 C11 N12 2.3(10) . . . . ?
C9 N10 C11 C14 -178.8(5) . . . . ?
N10 C11 N12 Co1 12.1(9) . . . . ?
C14 C11 N12 Co1 -166.7(4) . . . . ?
N1 Co1 N12 C11 -103.8(5) . . . . ?
N19 Co1 N12 C11 164.9(5) . . . . ?
N8 Co1 N12 C11 -14.1(5) . . . . ?
N15 Co1 N12 C11 76.4(5) . . . . ?
N8 C9 C13 Cl7 127.4(5) . . . . ?
N10 C9 C13 Cl7 -53.3(5) . . . . ?
N8 C9 C13 Cl9 -114.1(5) . . . . ?
N10 C9 C13 Cl9 65.3(5) . . . . ?
N8 C9 C13 Cl8 6.8(7) . . . . ?
N10 C9 C13 Cl8 -173.8(4) . . . . ?
N12 C11 C14 Cl10 -124.0(5) . . . . ?
N10 C11 C14 Cl10 56.9(6) . . . . ?
N12 C11 C14 Cl11 115.9(5) . . . . ?
N10 C11 C14 Cl11 -63.1(6) . . . . ?
N12 C11 C14 Cl12 -1.4(8) . . . . ?
N10 C11 C14 Cl12 179.5(5) . . . . ?
N12 Co1 N15 C16 69.2(4) . . . . ?
N5 Co1 N15 C16 -112.8(4) . . . . ?
N19 Co1 N15 C16 -18.5(4) . . . . ?
N8 Co1 N15 C16 157.8(4) . . . . ?
Co1 N15 C16 N17 9.6(8) . . . . ?
Co1 N15 C16 C20 -170.0(3) . . . . ?
N15 C16 N17 C18 7.0(8) . . . . ?
C20 C16 N17 C18 -173.4(4) . . . . ?
C16 N17 C18 N19 -6.8(8) . . . . ?
C16 N17 C18 C21 177.5(5) . . . . ?
N17 C18 N19 Co1 -10.1(8) . . . . ?
C21 C18 N19 Co1 165.4(4) . . . . ?
N12 Co1 N19 C18 -71.7(4) . . . . ?
N1 Co1 N19 C18 -163.3(4) . . . . ?
N5 Co1 N19 C18 108.0(4) . . . . ?
N15 Co1 N19 C18 18.6(4) . . . . ?
N15 C16 C20 Cl13 122.8(5) . . . . ?
N17 C16 C20 Cl13 -56.8(5) . . . . ?
N15 C16 C20 Cl14 -0.6(6) . . . . ?
N17 C16 C20 Cl14 179.8(4) . . . . ?
N15 C16 C20 Cl15 -119.1(5) . . . . ?
N17 C16 C20 Cl15 61.3(5) . . . . ?
N19 C18 C21 Cl18 14.2(7) . . . . ?
N17 C18 C21 Cl18 -169.6(4) . . . . ?
N19 C18 C21 Cl17 137.0(5) . . . . ?
N17 C18 C21 Cl17 -46.7(6) . . . . ?
N19 C18 C21 Cl16 -105.4(5) . . . . ?
N17 C18 C21 Cl16 70.8(6) . . . . ?
S1C O3 S1A C1A -56(2) . . . . ?
S1C O3 S1A C2A 40(2) . . . . ?
S1A O3 S1C C1C 41(2) . . . . ?
S1A O3 S1C C2C -55(3) . . . . ?
S2D O2 S2B C1B 92.2(15) . . . . ?
S2D O2 S2B C3B -1.7(13) . . . . ?
S2B O2 S2D C3D 55.1(14) . . . . ?
S2B O2 S2D C1D -43.3(15) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N15 H15 O2 0.89(4) 2.35(6) 3.062(7) 137(7) .
N15 H15 Cl14 0.89(4) 2.44(8) 2.927(5) 115(6) .
N1 H1 Cl1 0.90(4) 2.34(5) 2.944(6) 125(5) .
N1 H1 O3 0.90(4) 2.43(6) 2.997(7) 121(5) .
N12 H12 Cl12 0.89(4) 2.37(6) 2.940(4) 122(5) .
N12 H12 O3 0.89(4) 2.53(6) 3.009(7) 115(5) .
N8 H8 Cl8 0.89(4) 2.42(7) 2.915(4) 116(6) .
N8 H8 O2 0.89(4) 2.61(7) 3.057(8) 112(6) .
N19 H19 Cl18 0.89(4) 2.59(8) 2.941(4) 104(6) .
N19 H19 O3 0.89(4) 2.52(7) 3.194(8) 133(7) .
N5 H5 Cl6 0.89(4) 2.49(8) 2.918(5) 110(6) .

_diffrn_measured_fraction_theta_max 0.959
_diffrn_reflns_theta_full        27.50
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         1.275
_refine_diff_density_min         -0.646
_refine_diff_density_rms         0.106
_database_code_depnum_ccdc_archive 'CCDC 986029'
