# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 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
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#  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.
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data_[Mn(1)Cl2]

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H25 Cl2 Mn N5, C H2 Cl2'
_chemical_formula_sum            'C22 H27 Cl4 Mn N5'
_chemical_formula_weight         558.23

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pbca

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

_cell_length_a                   15.97620(17)
_cell_length_b                   15.10805(17)
_cell_length_c                   21.3826(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5161.10(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    173
_cell_measurement_reflns_used    23171
_cell_measurement_theta_min      2.8521
_cell_measurement_theta_max      32.6832

_exptl_crystal_description       blocks
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.30
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2296
_exptl_absorpt_coefficient_mu    0.946
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.712
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) 
(compiled Aug  3 2011,13:03:54) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            57742
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_sigmaI/netI    0.0187
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         3.13
_diffrn_reflns_theta_max         32.76
_reflns_number_total             9061
_reflns_number_gt                7581
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0453P)²+2.7041P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9061
_refine_ls_number_parameters     342
_refine_ls_number_restraints     124
_refine_ls_R_factor_all          0.0467
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0976
_refine_ls_wR_factor_gt          0.0908
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_restrained_S_all      1.118
_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
Mn Mn 0.367807(12) 0.262119(13) 0.595932(9) 0.01535(5) Uani 1 1 d . . .
Cl1 Cl 0.28191(2) 0.17101(2) 0.520386(16) 0.02692(8) Uani 1 1 d . . .
Cl2 Cl 0.45417(2) 0.34529(2) 0.676232(15) 0.02277(7) Uani 1 1 d . . .
N1 N 0.40325(7) 0.36111(7) 0.51857(5) 0.01755(19) Uani 1 1 d . . .
C2 C 0.45018(8) 0.33573(9) 0.46981(6) 0.0198(2) Uani 1 1 d . . .
C3 C 0.47073(10) 0.39369(10) 0.42168(7) 0.0254(3) Uani 1 1 d . . .
H3A H 0.5053 0.3748 0.3881 0.031 Uiso 1 1 calc R . .
C4 C 0.43983(10) 0.47955(10) 0.42351(7) 0.0271(3) Uani 1 1 d . . .
H4A H 0.4527 0.5202 0.3910 0.032 Uiso 1 1 calc R . .
C5 C 0.38997(9) 0.50529(9) 0.47348(7) 0.0235(3) Uani 1 1 d . . .
H5A H 0.3670 0.5632 0.4752 0.028 Uiso 1 1 calc R . .
C6 C 0.37431(8) 0.44459(8) 0.52100(6) 0.0186(2) Uani 1 1 d . . .
C7 C 0.47650(10) 0.23968(9) 0.47016(6) 0.0231(3) Uani 1 1 d . . .
H7A H 0.4330 0.2033 0.4496 0.028 Uiso 1 1 calc R . .
H7B H 0.5293 0.2328 0.4464 0.028 Uiso 1 1 calc R . .
N8 N 0.48880(7) 0.20896(7) 0.53462(5) 0.0198(2) Uani 1 1 d . . .
C9 C 0.48734(10) 0.11209(9) 0.53861(6) 0.0237(3) Uani 1 1 d . . .
H9A H 0.5396 0.0877 0.5207 0.028 Uiso 1 1 calc R . .
H9B H 0.4396 0.0888 0.5141 0.028 Uiso 1 1 calc R . .
C10 C 0.47911(9) 0.08341(9) 0.60579(6) 0.0214(2) Uani 1 1 d . . .
N11 N 0.42776(7) 0.13255(7) 0.64159(5) 0.0207(2) Uani 1 1 d . . .
C12 C 0.41997(9) 0.11038(10) 0.70218(6) 0.0244(3) Uani 1 1 d . . .
H12A H 0.3852 0.1458 0.7281 0.029 Uiso 1 1 calc R . .
C13 C 0.46032(10) 0.03825(11) 0.72867(7) 0.0290(3) Uani 1 1 d . . .
H13A H 0.4524 0.0241 0.7716 0.035 Uiso 1 1 calc R . .
C14 C 0.51229(11) -0.01271(11) 0.69155(8) 0.0317(3) Uani 1 1 d . . .
H14A H 0.5404 -0.0627 0.7083 0.038 Uiso 1 1 calc R . .
C15 C 0.52244(10) 0.01072(10) 0.62929(8) 0.0287(3) Uani 1 1 d . . .
H15A H 0.5586 -0.0225 0.6030 0.034 Uiso 1 1 calc R . .
C16 C 0.32607(9) 0.46822(8) 0.57908(6) 0.0206(2) Uani 1 1 d . . .
H16A H 0.3654 0.4840 0.6131 0.025 Uiso 1 1 calc R . .
H16B H 0.2898 0.5200 0.5707 0.025 Uiso 1 1 calc R . .
N17 N 0.27450(7) 0.39225(7) 0.59825(5) 0.0184(2) Uani 1 1 d . . .
C18 C 0.24616(9) 0.39918(9) 0.66340(6) 0.0220(2) Uani 1 1 d . . .
H18A H 0.2025 0.4454 0.6669 0.026 Uiso 1 1 calc R . .
H18B H 0.2937 0.4161 0.6906 0.026 Uiso 1 1 calc R . .
C19 C 0.21117(8) 0.31088(9) 0.68393(6) 0.0202(2) Uani 1 1 d . . .
N20 N 0.25370(7) 0.23931(7) 0.66448(5) 0.0193(2) Uani 1 1 d . . .
C21 C 0.22327(9) 0.15931(9) 0.67902(7) 0.0235(3) Uani 1 1 d . . .
H21A H 0.2523 0.1085 0.6644 0.028 Uiso 1 1 calc R . .
C22 C 0.15145(10) 0.14702(11) 0.71438(8) 0.0300(3) Uani 1 1 d . . .
H22A H 0.1319 0.0891 0.7238 0.036 Uiso 1 1 calc R . .
C23 C 0.10879(10) 0.22095(11) 0.73564(8) 0.0322(3) Uani 1 1 d . . .
H23A H 0.0599 0.2148 0.7605 0.039 Uiso 1 1 calc R . .
C24 C 0.13885(9) 0.30406(11) 0.71987(7) 0.0274(3) Uani 1 1 d . . .
H24A H 0.1104 0.3558 0.7334 0.033 Uiso 1 1 calc R . .
C25 C 0.56710(9) 0.24452(10) 0.56042(7) 0.0256(3) Uani 1 1 d . . .
H25A H 0.6145 0.2229 0.5357 0.038 Uiso 1 1 calc R . .
H25B H 0.5733 0.2251 0.6039 0.038 Uiso 1 1 calc R . .
H25C H 0.5657 0.3093 0.5589 0.038 Uiso 1 1 calc R . .
C26 C 0.20222(9) 0.38373(11) 0.55610(8) 0.0289(3) Uani 1 1 d . . .
H26A H 0.1677 0.4372 0.5588 0.043 Uiso 1 1 calc R . .
H26B H 0.1688 0.3321 0.5683 0.043 Uiso 1 1 calc R . .
H26C H 0.2220 0.3762 0.5130 0.043 Uiso 1 1 calc R . .
C30 C 0.2614(6) 0.2559(6) 0.3657(4) 0.076(2) Uani 0.443(2) 1 d PDU A 1
H30A H 0.2090 0.2308 0.3485 0.092 Uiso 0.443(2) 1 calc PR A 1
H30B H 0.2669 0.2345 0.4093 0.092 Uiso 0.443(2) 1 calc PR A 1
Cl3 Cl 0.25206(10) 0.36864(14) 0.36719(8) 0.0744(6) Uani 0.443(2) 1 d PDU A 1
Cl4 Cl 0.3480(2) 0.2127(4) 0.32106(9) 0.0645(7) Uani 0.443(2) 1 d PDU A 1
C30A C 0.2428(7) 0.1291(7) 0.3598(5) 0.050(2) Uiso 0.210(4) 1 d PDU B 2
H30C H 0.2495 0.1248 0.4058 0.060 Uiso 0.210(4) 1 calc PR B 2
H30D H 0.1867 0.1544 0.3517 0.060 Uiso 0.210(4) 1 calc PR B 2
Cl3A Cl 0.3207(4) 0.2055(5) 0.3302(3) 0.0681(17) Uiso 0.210(4) 1 d PDU B 2
Cl4A Cl 0.2456(2) 0.0215(4) 0.32856(16) 0.0597(11) Uiso 0.210(4) 1 d PDU B 2
C30B C 0.2530(12) 0.1854(11) 0.3603(11) 0.063(4) Uiso 0.143(5) 1 d PDU C 3
H30E H 0.2007 0.2142 0.3461 0.075 Uiso 0.143(5) 1 calc PR C 3
H30F H 0.2564 0.1915 0.4064 0.075 Uiso 0.143(5) 1 calc PR C 3
Cl3B Cl 0.3394(5) 0.2379(4) 0.3257(3) 0.0427(16) Uiso 0.143(5) 1 d PDU C 3
Cl4B Cl 0.2508(8) 0.0718(8) 0.3401(7) 0.115(5) Uiso 0.143(5) 1 d PDU C 3
C30C C 0.2376(9) 0.1640(8) 0.3610(7) 0.036(3) Uiso 0.142(4) 1 d PDU D 4
H30G H 0.2396 0.1580 0.4071 0.043 Uiso 0.142(4) 1 calc PR D 4
H30H H 0.1790 0.1791 0.3504 0.043 Uiso 0.142(4) 1 calc PR D 4
Cl3C Cl 0.2971(7) 0.2583(6) 0.3431(5) 0.103(3) Uiso 0.142(4) 1 d PDU D 4
Cl4C Cl 0.2545(4) 0.0593(6) 0.3314(3) 0.0535(15) Uiso 0.142(4) 1 d PDU D 4
C30D C 0.268(6) 0.2512(13) 0.362(5) 0.080(7) Uiso 0.061(2) 1 d PDU E 5
H30I H 0.2071 0.2422 0.3557 0.096 Uiso 0.061(2) 1 calc PR E 5
H30J H 0.2782 0.2502 0.4080 0.096 Uiso 0.061(2) 1 calc PR E 5
Cl3D Cl 0.2960(9) 0.3571(8) 0.3329(7) 0.078(4) Uiso 0.061(2) 1 d PDU E 5
Cl4D Cl 0.3233(8) 0.1615(8) 0.3271(6) 0.058(3) Uiso 0.061(2) 1 d PDU E 5


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn N1 2.3008(11) . ?
Mn N20 2.3645(11) . ?
Mn N11 2.3880(12) . ?
Mn N17 2.4677(11) . ?
Mn N8 2.4698(11) . ?
Mn Cl1 2.5273(4) . ?
Mn Cl2 2.5359(4) . ?
N1 C2 1.3401(17) . ?
N1 C6 1.3444(16) . ?
C2 C3 1.3906(18) . ?
C2 C7 1.5108(19) . ?
C3 C4 1.388(2) . ?
C4 C5 1.388(2) . ?
C5 C6 1.3915(18) . ?
C6 C16 1.5046(19) . ?
C7 N8 1.4676(17) . ?
N8 C9 1.4663(17) . ?
N8 C25 1.4690(19) . ?
C9 C10 1.5062(19) . ?
C10 N11 1.3454(18) . ?
C10 C15 1.3921(19) . ?
N11 C12 1.3439(18) . ?
C12 C13 1.387(2) . ?
C13 C14 1.383(2) . ?
C14 C15 1.387(2) . ?
C16 N17 1.4712(17) . ?
N17 C18 1.4685(17) . ?
N17 C26 1.4705(18) . ?
C18 C19 1.5117(19) . ?
C19 N20 1.3430(17) . ?
C19 C24 1.3914(18) . ?
N20 C21 1.3394(17) . ?
C21 C22 1.387(2) . ?
C22 C23 1.385(2) . ?
C23 C24 1.386(2) . ?
C30 Cl3 1.711(8) . ?
C30 Cl4 1.803(6) . ?
C30A Cl4A 1.758(10) . ?
C30A Cl3A 1.812(10) . ?
C30B Cl3B 1.755(13) . ?
C30B Cl4B 1.771(13) . ?
C30C Cl4C 1.725(11) . ?
C30C Cl3C 1.755(12) . ?
C30D Cl3D 1.777(16) . ?
C30D Cl4D 1.787(16) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mn N20 136.90(4) . . ?
N1 Mn N11 136.72(4) . . ?
N20 Mn N11 86.35(4) . . ?
N1 Mn N17 69.22(4) . . ?
N20 Mn N17 68.77(4) . . ?
N11 Mn N17 152.52(4) . . ?
N1 Mn N8 68.72(4) . . ?
N20 Mn N8 152.26(4) . . ?
N11 Mn N8 68.69(4) . . ?
N17 Mn N8 137.94(4) . . ?
N1 Mn Cl1 91.61(3) . . ?
N20 Mn Cl1 84.16(3) . . ?
N11 Mn Cl1 91.87(3) . . ?
N17 Mn Cl1 96.82(3) . . ?
N8 Mn Cl1 84.76(3) . . ?
N1 Mn Cl2 91.77(3) . . ?
N20 Mn Cl2 94.13(3) . . ?
N11 Mn Cl2 84.90(3) . . ?
N17 Mn Cl2 85.43(3) . . ?
N8 Mn Cl2 95.43(3) . . ?
Cl1 Mn Cl2 176.445(14) . . ?
C2 N1 C6 119.40(11) . . ?
C2 N1 Mn 120.73(9) . . ?
C6 N1 Mn 119.82(8) . . ?
N1 C2 C3 121.85(12) . . ?
N1 C2 C7 115.26(11) . . ?
C3 C2 C7 122.87(12) . . ?
C4 C3 C2 118.92(13) . . ?
C5 C4 C3 119.17(13) . . ?
C4 C5 C6 118.72(13) . . ?
N1 C6 C5 121.89(12) . . ?
N1 C6 C16 115.52(11) . . ?
C5 C6 C16 122.58(12) . . ?
N8 C7 C2 110.22(11) . . ?
C9 N8 C7 111.60(11) . . ?
C9 N8 C25 110.90(11) . . ?
C7 N8 C25 110.55(11) . . ?
C9 N8 Mn 106.33(8) . . ?
C7 N8 Mn 106.92(8) . . ?
C25 N8 Mn 110.38(8) . . ?
N8 C9 C10 110.12(11) . . ?
N11 C10 C15 122.23(13) . . ?
N11 C10 C9 115.92(12) . . ?
C15 C10 C9 121.86(13) . . ?
C12 N11 C10 117.86(12) . . ?
C12 N11 Mn 124.15(10) . . ?
C10 N11 Mn 117.67(9) . . ?
N11 C12 C13 123.13(14) . . ?
C14 C13 C12 118.82(14) . . ?
C13 C14 C15 118.63(14) . . ?
C14 C15 C10 119.31(15) . . ?
N17 C16 C6 109.37(10) . . ?
C18 N17 C26 110.21(11) . . ?
C18 N17 C16 112.42(11) . . ?
C26 N17 C16 109.71(11) . . ?
C18 N17 Mn 105.20(8) . . ?
C26 N17 Mn 113.10(9) . . ?
C16 N17 Mn 106.12(8) . . ?
N17 C18 C19 109.06(11) . . ?
N20 C19 C24 122.11(13) . . ?
N20 C19 C18 115.69(11) . . ?
C24 C19 C18 122.19(12) . . ?
C21 N20 C19 118.10(12) . . ?
C21 N20 Mn 123.73(9) . . ?
C19 N20 Mn 117.69(9) . . ?
N20 C21 C22 123.22(14) . . ?
C23 C22 C21 118.56(14) . . ?
C22 C23 C24 118.70(14) . . ?
C23 C24 C19 119.28(14) . . ?
Cl3 C30 Cl4 115.9(5) . . ?
Cl4A C30A Cl3A 116.0(7) . . ?
Cl3B C30B Cl4B 110.5(10) . . ?
Cl4C C30C Cl3C 125.4(9) . . ?
Cl3D C30D Cl4D 114.1(14) . . ?

_diffrn_measured_fraction_theta_max 0.949
_diffrn_reflns_theta_full        32.00
_diffrn_measured_fraction_theta_full 0.986
_refine_diff_density_max         0.971
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.068
_database_code_depnum_ccdc_archive 'CCDC 958982'
#######################################################################
#
#                 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_[Mn(2)(OTf)2]

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H19 F6 Mn N3 O8 S2'
_chemical_formula_sum            'C21 H19 F6 Mn N3 O8 S2'
_chemical_formula_weight         674.45

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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

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

_cell_length_a                   9.9713(3)
_cell_length_b                   10.0552(4)
_cell_length_c                   14.0070(5)
_cell_angle_alpha                95.426(3)
_cell_angle_beta                 99.237(3)
_cell_angle_gamma                99.809(3)
_cell_volume                     1355.14(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173
_cell_measurement_reflns_used    5636
_cell_measurement_theta_min      2.9834
_cell_measurement_theta_max      32.6773

_exptl_crystal_description       'tabular needles'
_exptl_crystal_colour            Colourless
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.653
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             682
_exptl_absorpt_coefficient_mu    0.733
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.767
_exptl_absorpt_correction_T_max  0.957
_exptl_absorpt_process_details   
; 
CrysAlisPro, Agilent Technologies, 
Version 1.171.35.11 (release 16-05-2011 CrysAlis171 .NET) 
(compiled May 16 2011,17:55:39) 
Analytical numeric absorption correction using a multifaceted crystal 
model based on expressions derived by R.C. Clark & J.S. Reid. 
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_detector_area_resol_mean 15.9825
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            15503
_diffrn_reflns_av_R_equivalents  0.0194
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.11
_diffrn_reflns_theta_max         32.75
_reflns_number_total             8885
_reflns_number_gt                6948
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0562P)²+0.3482P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         8885
_refine_ls_number_parameters     436
_refine_ls_number_restraints     326
_refine_ls_R_factor_all          0.0597
_refine_ls_R_factor_gt           0.0430
_refine_ls_wR_factor_ref         0.1200
_refine_ls_wR_factor_gt          0.1117
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.130
_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
Mn Mn 0.57048(3) 0.38666(3) 0.269199(18) 0.02701(8) Uani 1 1 d . . .
N1 N 0.49169(16) 0.57501(15) 0.31592(11) 0.0310(3) Uani 1 1 d . A .
C2 C 0.39403(19) 0.61762(19) 0.25452(15) 0.0338(4) Uani 1 1 d . . .
C3 C 0.3468(2) 0.7365(2) 0.27808(18) 0.0435(5) Uani 1 1 d . A .
H3A H 0.2793 0.7658 0.2331 0.052 Uiso 1 1 calc R . .
C4 C 0.3997(3) 0.8116(2) 0.36827(18) 0.0482(5) Uani 1 1 d . . .
H4A H 0.3682 0.8928 0.3862 0.058 Uiso 1 1 calc R A .
C5 C 0.4984(3) 0.7677(2) 0.43188(17) 0.0454(5) Uani 1 1 d . A .
H5A H 0.5351 0.8174 0.4944 0.054 Uiso 1 1 calc R . .
C6 C 0.5434(2) 0.64886(19) 0.40279(14) 0.0352(4) Uani 1 1 d . . .
C7 C 0.33622(19) 0.5277(2) 0.15999(15) 0.0363(4) Uani 1 1 d . A .
H7A H 0.2514 0.4643 0.1663 0.044 Uiso 1 1 calc R . .
H7B H 0.3121 0.5835 0.1076 0.044 Uiso 1 1 calc R . .
O8 O 0.43837(13) 0.45337(14) 0.13691(9) 0.0317(3) Uani 1 1 d . A .
C9 C 0.3884(2) 0.3499(2) 0.05609(14) 0.0367(4) Uani 1 1 d . . .
H9A H 0.3629 0.3912 -0.0041 0.044 Uiso 1 1 calc R A .
H9B H 0.3054 0.2884 0.0675 0.044 Uiso 1 1 calc R . .
C10 C 0.50191(19) 0.27169(19) 0.04544(13) 0.0312(3) Uani 1 1 d . A .
N11 N 0.59855(16) 0.27746(17) 0.12454(11) 0.0334(3) Uani 1 1 d . A .
C12 C 0.7063(2) 0.2162(2) 0.11544(15) 0.0395(4) Uani 1 1 d . . .
H12A H 0.7779 0.2237 0.1704 0.047 Uiso 1 1 calc R A .
C13 C 0.7173(2) 0.1427(2) 0.02955(16) 0.0446(5) Uani 1 1 d . A .
H13A H 0.7948 0.1004 0.0255 0.054 Uiso 1 1 calc R . .
C14 C 0.6139(3) 0.1321(2) -0.04986(16) 0.0490(5) Uani 1 1 d . . .
H14A H 0.6172 0.0793 -0.1091 0.059 Uiso 1 1 calc R A .
C15 C 0.5056(2) 0.1983(2) -0.04294(14) 0.0424(5) Uani 1 1 d . A .
H15A H 0.4345 0.1941 -0.0977 0.051 Uiso 1 1 calc R . .
C16 C 0.6559(2) 0.6001(2) 0.46690(14) 0.0399(4) Uani 1 1 d . A .
H16A H 0.7471 0.6548 0.4635 0.048 Uiso 1 1 calc R . .
H16B H 0.6420 0.6104 0.5354 0.048 Uiso 1 1 calc R . .
O17 O 0.65186(14) 0.46040(14) 0.43430(9) 0.0348(3) Uani 1 1 d . A .
C18 C 0.7722(2) 0.4114(2) 0.47348(15) 0.0394(4) Uani 1 1 d . . .
H18A H 0.7822 0.4169 0.5453 0.047 Uiso 1 1 calc R A .
H18B H 0.8555 0.4674 0.4576 0.047 Uiso 1 1 calc R . .
C19 C 0.75705(18) 0.2661(2) 0.42962(13) 0.0335(4) Uani 1 1 d . A .
N20 N 0.66549(15) 0.22574(16) 0.34617(11) 0.0314(3) Uani 1 1 d . A .
C21 C 0.6477(2) 0.0948(2) 0.30696(15) 0.0361(4) Uani 1 1 d . . .
H21A H 0.5806 0.0644 0.2493 0.043 Uiso 1 1 calc R A .
C22 C 0.7216(2) 0.0025(2) 0.34597(17) 0.0422(5) Uani 1 1 d . A .
H22A H 0.7079 -0.0882 0.3151 0.051 Uiso 1 1 calc R . .
C23 C 0.8163(2) 0.0459(3) 0.43130(18) 0.0472(5) Uani 1 1 d . . .
H23A H 0.8689 -0.0150 0.4602 0.057 Uiso 1 1 calc R A .
C24 C 0.8339(2) 0.1785(3) 0.47423(16) 0.0448(5) Uani 1 1 d . A .
H24A H 0.8977 0.2095 0.5334 0.054 Uiso 1 1 calc R . .
S30 S 0.27092(5) 0.14769(5) 0.27993(6) 0.03267(15) Uani 0.942(2) 1 d PDU A 1
O31 O 0.35933(19) 0.27927(18) 0.28139(18) 0.0417(4) Uani 0.942(2) 1 d PDU A 1
O32 O 0.2799(2) 0.0474(2) 0.20463(17) 0.0710(7) Uani 0.942(2) 1 d PDU A 1
O33 O 0.2719(2) 0.1054(2) 0.37431(14) 0.0591(5) Uani 0.942(2) 1 d PDU A 1
C30 C 0.0988(2) 0.1853(3) 0.2490(2) 0.0548(7) Uani 0.942(2) 1 d PDU A 1
F31 F 0.00250(17) 0.0744(2) 0.2431(2) 0.0888(7) Uani 0.942(2) 1 d PDU A 1
F32 F 0.0765(2) 0.2794(2) 0.3131(2) 0.0940(8) Uani 0.942(2) 1 d PDU A 1
F33 F 0.07932(17) 0.2310(2) 0.16205(15) 0.0832(7) Uani 0.942(2) 1 d PDU A 1
S30' S 0.2687(10) 0.1409(10) 0.2377(10) 0.038(2) Uiso 0.058(2) 1 d PDU A 2
O31' O 0.334(3) 0.2785(18) 0.275(3) 0.041(5) Uiso 0.058(2) 1 d PDU A 2
O32' O 0.282(3) 0.096(3) 0.1419(14) 0.073(5) Uiso 0.058(2) 1 d PDU A 2
O33' O 0.294(2) 0.046(2) 0.3075(17) 0.055(4) Uiso 0.058(2) 1 d PDU A 2
C30' C 0.0862(17) 0.141(2) 0.2295(16) 0.073(4) Uiso 0.058(2) 1 d PDU A 2
F31' F 0.030(2) 0.052(3) 0.283(2) 0.081(6) Uiso 0.058(2) 1 d PDU A 2
F32' F 0.061(2) 0.261(3) 0.258(2) 0.070(4) Uiso 0.058(2) 1 d PDU A 2
F33' F 0.022(2) 0.104(4) 0.1373(17) 0.108(6) Uiso 0.058(2) 1 d PDU A 2
S40 S 0.83213(7) 0.64107(6) 0.24816(4) 0.03438(16) Uani 0.933(3) 1 d PDU A 1
O41 O 0.7753(2) 0.5045(2) 0.2641(2) 0.0420(5) Uani 0.933(3) 1 d PDU A 1
O42 O 0.7335(2) 0.7075(2) 0.19503(14) 0.0515(5) Uani 0.933(3) 1 d PDU A 1
O43 O 0.9179(3) 0.7222(2) 0.33109(16) 0.0747(7) Uani 0.933(3) 1 d PDU A 1
C40 C 0.9448(3) 0.6095(3) 0.1614(3) 0.0627(8) Uani 0.933(3) 1 d PDU A 1
F41 F 1.0093(3) 0.7252(3) 0.1389(2) 0.1083(10) Uani 0.933(3) 1 d PDU A 1
F42 F 1.03961(19) 0.5431(3) 0.1999(2) 0.1007(8) Uani 0.933(3) 1 d PDU A 1
F43 F 0.8711(3) 0.5346(3) 0.07948(16) 0.0907(7) Uani 0.933(3) 1 d PDU A 1
S40' S 0.8868(15) 0.6261(11) 0.2713(9) 0.058(3) Uiso 0.067(3) 1 d PDU A 2
O41' O 0.800(2) 0.4945(18) 0.269(2) 0.026(5) Uiso 0.067(3) 1 d PDU A 2
O42' O 0.799(3) 0.720(2) 0.2296(18) 0.054(4) Uiso 0.067(3) 1 d PDU A 2
O43' O 0.969(3) 0.681(3) 0.3612(14) 0.074(5) Uiso 0.067(3) 1 d PDU A 2
C40' C 0.999(2) 0.602(2) 0.1873(16) 0.093(4) Uiso 0.067(3) 1 d PDU A 2
F41' F 1.046(4) 0.717(3) 0.154(3) 0.128(6) Uiso 0.067(3) 1 d PDU A 2
F42' F 1.107(3) 0.554(4) 0.232(2) 0.131(6) Uiso 0.067(3) 1 d PDU A 2
F43' F 0.935(3) 0.511(3) 0.1121(15) 0.069(4) Uiso 0.067(3) 1 d PDU A 2


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mn O41 2.1949(19) . ?
Mn O31 2.2369(19) . ?
Mn N1 2.2517(15) . ?
Mn N20 2.2809(15) . ?
Mn N11 2.2926(15) . ?
Mn O8 2.3176(13) . ?
Mn O17 2.3291(13) . ?
Mn O41' 2.36(2) . ?
Mn O31' 2.44(3) . ?
N1 C6 1.340(2) . ?
N1 C2 1.347(2) . ?
C2 C3 1.389(3) . ?
C2 C7 1.501(3) . ?
C3 C4 1.383(3) . ?
C4 C5 1.378(4) . ?
C5 C6 1.394(3) . ?
C6 C16 1.501(3) . ?
C7 O8 1.421(2) . ?
O8 C9 1.425(2) . ?
C9 C10 1.502(3) . ?
C10 N11 1.336(2) . ?
C10 C15 1.389(3) . ?
N11 C12 1.343(2) . ?
C12 C13 1.381(3) . ?
C13 C14 1.373(3) . ?
C14 C15 1.373(3) . ?
C16 O17 1.427(2) . ?
O17 C18 1.423(2) . ?
C18 C19 1.504(3) . ?
C19 N20 1.344(2) . ?
C19 C24 1.390(3) . ?
N20 C21 1.349(2) . ?
C21 C22 1.379(3) . ?
C22 C23 1.382(3) . ?
C23 C24 1.380(3) . ?
S30 O32 1.4130(18) . ?
S30 O33 1.4254(19) . ?
S30 O31 1.4559(18) . ?
S30 C30 1.813(2) . ?
C30 F32 1.314(4) . ?
C30 F31 1.329(3) . ?
C30 F33 1.339(3) . ?
S30' O32' 1.408(13) . ?
S30' O31' 1.435(13) . ?
S30' O33' 1.452(12) . ?
S30' C30' 1.805(15) . ?
C30' F32' 1.316(14) . ?
C30' F31' 1.330(14) . ?
C30' F33' 1.333(14) . ?
S40 O43 1.4181(19) . ?
S40 O42 1.4316(17) . ?
S40 O41 1.4462(19) . ?
S40 C40 1.824(3) . ?
C40 F41 1.321(3) . ?
C40 F42 1.323(3) . ?
C40 F43 1.342(4) . ?
S40' O43' 1.395(12) . ?
S40' O41' 1.450(13) . ?
S40' O42' 1.488(13) . ?
S40' C40' 1.778(15) . ?
C40' F43' 1.325(14) . ?
C40' F41' 1.328(14) . ?
C40' F42' 1.345(14) . ?

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
O41 Mn O31 175.88(8) . . ?
O41 Mn N1 92.23(7) . . ?
O31 Mn N1 83.91(7) . . ?
O41 Mn N20 91.84(7) . . ?
O31 Mn N20 89.94(7) . . ?
N1 Mn N20 135.80(6) . . ?
O41 Mn N11 82.84(8) . . ?
O31 Mn N11 100.95(7) . . ?
N1 Mn N11 136.06(6) . . ?
N20 Mn N11 88.10(6) . . ?
O41 Mn O8 100.51(7) . . ?
O31 Mn O8 79.54(7) . . ?
N1 Mn O8 69.79(5) . . ?
N20 Mn O8 151.48(5) . . ?
N11 Mn O8 68.33(5) . . ?
O41 Mn O17 79.32(8) . . ?
O31 Mn O17 97.89(7) . . ?
N1 Mn O17 69.18(5) . . ?
N20 Mn O17 68.43(5) . . ?
N11 Mn O17 149.79(5) . . ?
O8 Mn O17 138.93(5) . . ?
O31 Mn O41' 175.1(7) . . ?
N1 Mn O41' 96.9(6) . . ?
N20 Mn O41' 86.1(6) . . ?
N11 Mn O41' 81.8(7) . . ?
O8 Mn O41' 105.3(7) . . ?
O17 Mn O41' 78.0(7) . . ?
O41 Mn O31' 173.9(6) . . ?
N1 Mn O31' 81.9(6) . . ?
N20 Mn O31' 93.5(7) . . ?
N11 Mn O31' 100.2(7) . . ?
O8 Mn O31' 76.0(8) . . ?
O17 Mn O31' 100.0(8) . . ?
O41' Mn O31' 177.9(10) . . ?
C6 N1 C2 118.92(16) . . ?
C6 N1 Mn 121.26(13) . . ?
C2 N1 Mn 119.78(12) . . ?
N1 C2 C3 122.0(2) . . ?
N1 C2 C7 116.37(15) . . ?
C3 C2 C7 121.63(19) . . ?
C4 C3 C2 118.8(2) . . ?
C5 C4 C3 119.52(19) . . ?
C4 C5 C6 118.8(2) . . ?
N1 C6 C5 122.0(2) . . ?
N1 C6 C16 116.86(16) . . ?
C5 C6 C16 121.08(19) . . ?
O8 C7 C2 108.17(15) . . ?
C7 O8 C9 113.29(14) . . ?
C7 O8 Mn 115.23(11) . . ?
C9 O8 Mn 114.71(11) . . ?
O8 C9 C10 107.74(14) . . ?
N11 C10 C15 122.20(17) . . ?
N11 C10 C9 116.72(16) . . ?
C15 C10 C9 121.08(17) . . ?
C10 N11 C12 118.00(16) . . ?
C10 N11 Mn 118.71(12) . . ?
C12 N11 Mn 123.28(13) . . ?
N11 C12 C13 122.78(19) . . ?
C14 C13 C12 118.56(19) . . ?
C13 C14 C15 119.43(19) . . ?
C14 C15 C10 118.90(19) . . ?
O17 C16 C6 108.64(15) . . ?
C18 O17 C16 113.81(15) . . ?
C18 O17 Mn 113.98(11) . . ?
C16 O17 Mn 117.15(11) . . ?
O17 C18 C19 108.16(15) . . ?
N20 C19 C24 122.17(19) . . ?
N20 C19 C18 116.68(16) . . ?
C24 C19 C18 121.15(17) . . ?
C19 N20 C21 117.63(16) . . ?
C19 N20 Mn 118.38(13) . . ?
C21 N20 Mn 123.51(12) . . ?
N20 C21 C22 123.54(19) . . ?
C21 C22 C23 118.1(2) . . ?
C24 C23 C22 119.48(19) . . ?
C23 C24 C19 119.04(19) . . ?
O32 S30 O33 116.25(14) . . ?
O32 S30 O31 114.79(15) . . ?
O33 S30 O31 113.16(14) . . ?
O32 S30 C30 105.07(14) . . ?
O33 S30 C30 102.85(13) . . ?
O31 S30 C30 102.48(12) . . ?
S30 O31 Mn 145.41(13) . . ?
F32 C30 F31 108.9(2) . . ?
F32 C30 F33 107.0(3) . . ?
F31 C30 F33 106.4(2) . . ?
F32 C30 S30 111.7(2) . . ?
F31 C30 S30 111.1(2) . . ?
F33 C30 S30 111.63(18) . . ?
O32' S30' O31' 116.4(12) . . ?
O32' S30' O33' 114.6(12) . . ?
O31' S30' O33' 112.6(12) . . ?
O32' S30' C30' 104.1(10) . . ?
O31' S30' C30' 104.3(11) . . ?
O33' S30' C30' 102.9(10) . . ?
S30' O31' Mn 126.6(18) . . ?
F32' C30' F31' 108.2(14) . . ?
F32' C30' F33' 107.7(14) . . ?
F31' C30' F33' 107.5(14) . . ?
F32' C30' S30' 112.4(13) . . ?
F31' C30' S30' 111.2(12) . . ?
F33' C30' S30' 109.7(12) . . ?
O43 S40 O42 114.82(13) . . ?
O43 S40 O41 114.73(15) . . ?
O42 S40 O41 113.79(12) . . ?
O43 S40 C40 106.46(15) . . ?
O42 S40 C40 103.21(12) . . ?
O41 S40 C40 101.87(14) . . ?
S40 O41 Mn 137.00(14) . . ?
F41 C40 F42 108.0(2) . . ?
F41 C40 F43 108.9(3) . . ?
F42 C40 F43 108.7(3) . . ?
F41 C40 S40 110.8(2) . . ?
F42 C40 S40 110.0(2) . . ?
F43 C40 S40 110.42(18) . . ?
O43' S40' O41' 115.5(12) . . ?
O43' S40' O42' 113.1(11) . . ?
O41' S40' O42' 108.4(11) . . ?
O43' S40' C40' 107.5(10) . . ?
O41' S40' C40' 106.1(10) . . ?
O42' S40' C40' 105.6(10) . . ?
S40' O41' Mn 143.1(15) . . ?
F43' C40' F41' 108.6(14) . . ?
F43' C40' F42' 107.7(14) . . ?
F41' C40' F42' 109.0(14) . . ?
F43' C40' S40' 110.6(12) . . ?
F41' C40' S40' 111.8(13) . . ?
F42' C40' S40' 109.0(12) . . ?

_diffrn_measured_fraction_theta_max 0.887
_diffrn_reflns_theta_full        31.00
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.506
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.063

#===END


_database_code_depnum_ccdc_archive 'CCDC 958983'
