# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12ctt2_0ma
_database_code_depnum_ccdc_archive 'CCDC 1008981'
_audit_update_record             
;
2014-06-18 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;

_audit_creation_date             2014-06-12T13:34:52-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C15 H10 Mn N2 O4, C F3 O3 S'
_chemical_formula_sum            'C16 H10 F3 Mn N2 O7 S '
_chemical_formula_weight         486.27

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  -P2yn

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

_cell_length_a                   10.220(1)
_cell_length_b                   10.514(1)
_cell_length_c                   17.379(2)
_cell_angle_alpha                90.000
_cell_angle_beta                 90.604(5)
_cell_angle_gamma                90.000
_cell_volume                     1867.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    7619
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    100(2)
_exptl_crystal_description       Needle
_exptl_crystal_colour            Yellow
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.069
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976.0
_exptl_absorpt_coefficient_mu    0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_T_max  0.951

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            32050
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_theta_min         2.26
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_full        28.37
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_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 > 2σ(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.
;
_reflns_number_total             4648
_reflns_number_gt                3477
_reflns_threshold_expression     >2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0599
_refine_ls_R_factor_gt           0.0401
_refine_ls_wR_factor_ref         0.1038
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.024
_refine_ls_number_reflns         4687
_refine_ls_number_parameters     279
_refine_ls_number_restraints     3
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0483P)²+1.3168P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.588
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
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 0 '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 0.006 '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'
S S 0.1246 0.1234 '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'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mn01 0.24332(3) 0.29148(3) 0.369637(18) 0.01791(10) Uani d . 1 . . Mn
N02 0.15538(17) 0.20829(18) 0.46297(10) 0.0183(4) Uani d . 1 . . N
C01 0.1233(2) 0.2275(2) 0.30359(14) 0.0259(5) Uani d . 1 . . C
N01 0.34388(17) 0.12268(18) 0.37310(10) 0.0197(4) Uani d . 1 . . N
O04 0.38094(16) 0.34843(17) 0.45107(10) 0.0242(4) Uani d D 1 . . O
C020 0.0680(2) 0.0719(2) 0.59092(13) 0.0231(5) Uani d . 1 . . C
H20 0.0391 0.0283 0.6341 0.028 Uiso calc R 1 . . H
C019 0.2101(2) 0.0942(2) 0.48288(12) 0.0179(4) Uani d . 1 . . C
O02 0.36973(19) 0.39479(19) 0.23096(10) 0.0373(5) Uani d . 1 . . O
O03 0.10530(18) 0.53901(18) 0.37425(11) 0.0346(4) Uani d . 1 . . O
O01 0.05112(19) 0.18581(19) 0.26012(12) 0.0410(5) Uani d . 1 . . O
C03 0.1555(2) 0.4422(2) 0.37469(13) 0.0240(5) Uani d . 1 . . C
C017 0.2325(2) -0.0971(2) 0.56135(13) 0.0244(5) Uani d . 1 . . C
H17 0.208 -0.1447 0.604 0.029 Uiso calc R 1 . . H
C014 0.3681(2) -0.0712(2) 0.44845(14) 0.0238(5) Uani d . 1 . . C
C015 0.3108(2) 0.0479(2) 0.43384(12) 0.0182(4) Uani d . 1 . . C
C022 0.0573(2) 0.2511(2) 0.50568(13) 0.0218(5) Uani d . 1 . . C
H22 0.018 0.3279 0.4924 0.026 Uiso calc R 1 . . H
C02 0.3272(2) 0.3547(2) 0.28673(14) 0.0251(5) Uani d . 1 . . C
C018 0.1704(2) 0.0229(2) 0.54633(12) 0.0200(5) Uani d . 1 . . C
C021 0.0113(2) 0.1852(2) 0.56965(13) 0.0239(5) Uani d . 1 . . C
H21 -0.0577 0.218 0.5979 0.029 Uiso calc R 1 . . H
C012 0.4957(2) -0.0386(2) 0.33506(15) 0.0291(6) Uani d . 1 . . C
H12 0.5583 -0.0658 0.3003 0.035 Uiso calc R 1 . . H
C016 0.3264(2) -0.1417(2) 0.51395(14) 0.0273(5) Uani d . 1 . . C
H16 0.3647 -0.2201 0.5244 0.033 Uiso calc R 1 . . H
C011 0.4349(2) 0.0793(2) 0.32544(14) 0.0251(5) Uani d . 1 . . C
H11 0.459 0.1298 0.284 0.03 Uiso calc R 1 . . H
C013 0.4626(2) -0.1137(2) 0.39604(15) 0.0285(5) Uani d . 1 . . C
H13 0.5023 -0.1925 0.4029 0.034 Uiso calc R 1 . . H
S1 0.73346(6) 0.45163(7) 0.37972(4) 0.03049(16) Uani d . 1 . . S
F2 0.67246(17) 0.68605(17) 0.34450(9) 0.0464(4) Uani d . 1 . . F
F1 0.86569(14) 0.63139(15) 0.31215(9) 0.0357(4) Uani d . 1 . . F
F3 0.70214(15) 0.56242(17) 0.24660(8) 0.0411(4) Uani d . 1 . . F
O06 0.76726(19) 0.50053(19) 0.45498(10) 0.0371(5) Uani d . 1 . . O
O05 0.8280(2) 0.36618(19) 0.34729(12) 0.0439(5) Uani d . 1 . . O
O07 0.5992(2) 0.4133(3) 0.37311(13) 0.0572(7) Uani d . 1 . . O
C023 0.7428(2) 0.5904(3) 0.31741(14) 0.0274(5) Uani d . 1 . . C
H1A 0.450(2) 0.385(3) 0.4345(19) 0.068(12) Uiso d D 1 . . H
H1B 0.353(3) 0.403(3) 0.4835(18) 0.078(13) Uiso d D 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn01 C01 . 1.801(3) ?
Mn01 C02 . 1.811(2) ?
Mn01 C03 . 1.823(3) ?
Mn01 N01 . 2.051(2) ?
Mn01 N02 . 2.0578(19) ?
Mn01 O04 . 2.0730(17) ?
N02 C022 . 1.332(3) ?
N02 C019 . 1.367(3) ?
C01 O01 . 1.138(3) ?
N01 C011 . 1.333(3) ?
N01 C015 . 1.362(3) ?
O04 H1A . 0.857(18) ?
O04 H1B . 0.858(18) ?
C020 C021 . 1.373(3) ?
C020 C018 . 1.406(3) ?
C020 H20 . 0.93 ?
C019 C018 . 1.397(3) ?
C019 C015 . 1.429(3) ?
O02 C02 . 1.147(3) ?
O03 C03 . 1.140(3) ?
C017 C016 . 1.355(3) ?
C017 C018 . 1.435(3) ?
C017 H17 . 0.93 ?
C014 C015 . 1.404(3) ?
C014 C013 . 1.407(3) ?
C014 C016 . 1.427(3) ?
C022 C021 . 1.396(3) ?
C022 H22 . 0.93 ?
C021 H21 . 0.93 ?
C012 C013 . 1.367(4) ?
C012 C011 . 1.396(4) ?
C012 H12 . 0.93 ?
C016 H16 . 0.93 ?
C011 H11 . 0.93 ?
C013 H13 . 0.93 ?
S1 O07 . 1.434(2) ?
S1 O05 . 1.438(2) ?
S1 O06 . 1.4438(19) ?
S1 C023 . 1.820(3) ?
F2 C023 . 1.326(3) ?
F1 C023 . 1.332(3) ?
F3 C023 . 1.328(3) ?

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
C01 Mn01 C02 87.42(11) . . ?
C01 Mn01 C03 91.32(11) . . ?
C02 Mn01 C03 87.52(11) . . ?
C01 Mn01 N01 91.90(10) . . ?
C02 Mn01 N01 95.71(10) . . ?
C03 Mn01 N01 175.53(9) . . ?
C01 Mn01 N02 92.49(10) . . ?
C02 Mn01 N02 176.04(9) . . ?
C03 Mn01 N02 96.44(9) . . ?
N01 Mn01 N02 80.33(8) . . ?
C01 Mn01 O04 174.50(9) . . ?
C02 Mn01 O04 96.52(9) . . ?
C03 Mn01 O04 92.68(9) . . ?
N01 Mn01 O04 83.91(8) . . ?
N02 Mn01 O04 83.31(7) . . ?
C022 N02 C019 117.68(19) . . ?
C022 N02 Mn01 129.27(16) . . ?
C019 N02 Mn01 113.04(14) . . ?
O01 C01 Mn01 177.5(2) . . ?
C011 N01 C015 117.7(2) . . ?
C011 N01 Mn01 129.09(17) . . ?
C015 N01 Mn01 113.21(14) . . ?
Mn01 O04 H1A 117(2) . . ?
Mn01 O04 H1B 114(2) . . ?
H1A O04 H1B 102(2) . . ?
C021 C020 C018 118.9(2) . . ?
C021 C020 H20 120.5 . . ?
C018 C020 H20 120.5 . . ?
N02 C019 C018 123.3(2) . . ?
N02 C019 C015 116.36(19) . . ?
C018 C019 C015 120.3(2) . . ?
O03 C03 Mn01 175.8(2) . . ?
C016 C017 C018 120.5(2) . . ?
C016 C017 H17 119.7 . . ?
C018 C017 H17 119.7 . . ?
C015 C014 C013 117.0(2) . . ?
C015 C014 C016 118.7(2) . . ?
C013 C014 C016 124.3(2) . . ?
N01 C015 C014 123.3(2) . . ?
N01 C015 C019 116.8(2) . . ?
C014 C015 C019 119.8(2) . . ?
N02 C022 C021 122.5(2) . . ?
N02 C022 H22 118.8 . . ?
C021 C022 H22 118.8 . . ?
O02 C02 Mn01 173.9(2) . . ?
C019 C018 C020 117.5(2) . . ?
C019 C018 C017 118.9(2) . . ?
C020 C018 C017 123.5(2) . . ?
C020 C021 C022 120.1(2) . . ?
C020 C021 H21 120 . . ?
C022 C021 H21 120 . . ?
C013 C012 C011 119.5(2) . . ?
C013 C012 H12 120.3 . . ?
C011 C012 H12 120.3 . . ?
C017 C016 C014 121.6(2) . . ?
C017 C016 H16 119.2 . . ?
C014 C016 H16 119.2 . . ?
N01 C011 C012 122.8(2) . . ?
N01 C011 H11 118.6 . . ?
C012 C011 H11 118.6 . . ?
C012 C013 C014 119.7(2) . . ?
C012 C013 H13 120.2 . . ?
C014 C013 H13 120.2 . . ?
O07 S1 O05 116.03(15) . . ?
O07 S1 O06 113.11(13) . . ?
O05 S1 O06 114.97(13) . . ?
O07 S1 C023 103.54(13) . . ?
O05 S1 C023 103.16(12) . . ?
O06 S1 C023 103.89(12) . . ?
F2 C023 F3 109.4(2) . . ?
F2 C023 F1 107.1(2) . . ?
F3 C023 F1 107.1(2) . . ?
F2 C023 S1 111.38(17) . . ?
F3 C023 S1 110.85(19) . . ?
F1 C023 S1 110.84(16) . . ?

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
O04 H1A O07 0.857(18) 1.892(19) 2.709(3) 159(3) .
O04 H1B O06 0.858(18) 1.923(19) 2.745(3) 160(3) 3_666
C011 H11 F1 0.93 2.46 3.205(3) 136.9 2_645
C013 H13 F2 0.93 2.39 3.143(3) 137.7 1_545
C017 H17 O05 0.93 2.51 3.305(3) 144.1 3_656
C020 H20 O02 0.93 2.56 3.203(3) 126.7 4_566

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_12stt1_0ma
_database_code_depnum_ccdc_archive 'CCDC 1008982'
_audit_update_record             
;
2014-06-18 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;

_audit_creation_date             2014-06-12T13:00:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#==============================================================================

# CHEMICAL DATA

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C13 H10 Mn N2 O4, C F3 O3 S'
_chemical_formula_sum            'C14 H10 F3 Mn N2 O7 S'
_chemical_formula_weight         462.25

#==============================================================================

# CRYSTAL DATA

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn '
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.6620(4)
_cell_length_b                   9.6493(4)
_cell_length_c                   17.1370(7)
_cell_angle_alpha                90.000
_cell_angle_beta                 93.195(2)
_cell_angle_gamma                90.000
_cell_volume                     1760.3(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9945
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.24
_cell_measurement_temperature    100(2)
_exptl_crystal_description       Cuboid
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.365
_exptl_crystal_size_mid          0.228
_exptl_crystal_size_min          0.211
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             928
_exptl_absorpt_coefficient_mu    0.941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.773
_exptl_absorpt_correction_T_max  0.820

#==============================================================================

# EXPERIMENTAL DATA

_exptl_special_details           
;
 ?
;
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_reflns_number            24272
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_av_unetI/netI     0.028
_diffrn_reflns_theta_min         2.2
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_full        28.39
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       22

#==============================================================================

# STRUCTURE SOLUTION

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

#==============================================================================

# REFINEMENT DATA

_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 > 2σ(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.
;
_reflns_number_total             4410
_reflns_number_gt                3744
_reflns_threshold_expression     >2σ(I)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0536
_refine_ls_R_factor_gt           0.0446
_refine_ls_wR_factor_ref         0.1068
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.044
_refine_ls_number_reflns         4398
_refine_ls_number_parameters     315
_refine_ls_number_restraints     22
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0307P)²+3.5515P] where P=(Fo²+2Fc²)/3'
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.054
_refine_diff_density_min         -1.081
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
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 0 '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 0.006 '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'

_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'

#==============================================================================

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mn01 0.24815(3) 0.27550(4) 0.13677(2) 0.02092(10) Uani d . 1 . . Mn
O04 0.12272(19) 0.3509(2) 0.05062(13) 0.0372(5) Uani d D 1 . . O
N02 0.33530(17) 0.1964(2) 0.04354(11) 0.0216(4) Uani d . 1 . . N
C017 0.3296(2) 0.0166(3) -0.05324(13) 0.0255(5) Uani d . 1 . . C
H17 0.2929 -0.064 -0.0736 0.031 Uiso calc R 1 . . H
N01 0.15026(18) 0.0954(2) 0.11875(11) 0.0226(4) Uani d . 1 . . N
C016 0.2859(2) 0.0772(2) 0.01369(13) 0.0207(4) Uani d . 1 . . C
O01 0.4368(3) 0.1571(2) 0.24881(14) 0.0598(7) Uani d . 1 . . O
C013 0.0315(2) -0.1549(3) 0.08502(15) 0.0306(5) Uani d . 1 . . C
H13 -0.0068 -0.24 0.0746 0.037 Uiso calc R 1 . . H
C015 0.1841(2) 0.0178(2) 0.05787(13) 0.0214(4) Uani d . 1 . . C
C014 0.1267(2) -0.1087(2) 0.04002(14) 0.0264(5) Uani d . 1 . . C
H14 0.1521 -0.1614 -0.0017 0.032 Uiso calc R 1 . . H
C018 0.4284(2) 0.0782(3) -0.08908(14) 0.0304(5) Uani d . 1 . . C
H18 0.4588 0.0398 -0.1341 0.036 Uiso calc R 1 . . H
C012 -0.0056(2) -0.0736(3) 0.14528(15) 0.0313(5) Uani d . 1 . . C
H12 -0.0707 -0.1018 0.1756 0.038 Uiso calc R 1 . . H
C019 0.4815(2) 0.1975(3) -0.05710(15) 0.0310(5) Uani d . 1 . . C
H19 0.5493 0.2392 -0.0796 0.037 Uiso calc R 1 . . H
C02 0.1655(3) 0.3297(3) 0.22069(17) 0.0354(6) Uani d . 1 . . C
C01 0.3636(3) 0.2013(3) 0.20464(15) 0.0328(5) Uani d . 1 . . C
C020 0.4322(2) 0.2539(3) 0.00859(15) 0.0274(5) Uani d . 1 . . C
H20 0.4676 0.3348 0.0295 0.033 Uiso calc R 1 . . H
C011 0.0551(2) 0.0511(3) 0.16032(15) 0.0290(5) Uani d . 1 . . C
H11 0.029 0.1063 0.2008 0.035 Uiso calc R 1 . . H
C03 0.3283(3) 0.4411(3) 0.14342(15) 0.0334(6) Uani d . 1 . . C
O02 0.1226(2) 0.3610(2) 0.27764(14) 0.0565(7) Uani d . 1 . . O
O03 0.3730(2) 0.5481(2) 0.15104(13) 0.0554(7) Uani d . 1 . . O
S1 0.2023(2) -0.42314(18) -0.09798(13) 0.0365(4) Uani d P 0.603(6) A 1 S
F1 0.2132(4) -0.5092(6) -0.2530(3) 0.0363(10) Uani d P 0.603(6) A 1 F
F2 0.2381(4) -0.6652(4) -0.1614(3) 0.0479(11) Uani d P 0.603(6) A 1 F
O08 0.2097(6) -0.2852(4) -0.1252(2) 0.0579(15) Uani d PU 0.603(6) A 1 O
O09 0.0768(5) -0.4742(6) -0.0911(6) 0.137(4) Uani d PU 0.603(6) A 1 O
F3 0.3721(4) -0.5108(7) -0.1873(3) 0.0867(18) Uani d P 0.603(6) A 1 F
S2 0.2420(3) -0.4032(3) -0.11496(16) 0.0281(6) Uani d PD 0.397(6) A 2 S
F6 0.3614(5) -0.5968(7) -0.1863(3) 0.0475(15) Uani d P 0.397(6) A 2 F
F4 0.1728(8) -0.6474(8) -0.1605(4) 0.060(2) Uani d P 0.397(6) A 2 F
F5 0.1663(11) -0.5004(11) -0.2361(6) 0.085(3) Uani d P 0.397(6) A 2 F
O06 0.3382(7) -0.3112(6) -0.1403(3) 0.053(2) Uani d PU 0.397(6) A 2 O
O07 0.1153(8) -0.3546(11) -0.1243(4) 0.083(4) Uani d PU 0.397(6) A 2 O
C021 0.2500(3) -0.5381(3) -0.17930(16) 0.0350(6) Uani d D 1 . . C
O05 0.2763(3) -0.4638(3) -0.03658(12) 0.0601(7) Uani d . 1 . . O
H1A 0.055(2) 0.372(5) 0.071(2) 0.077(10) Uiso d D 1 . . H
H1B 0.153(4) 0.420(3) 0.024(2) 0.077(10) Uiso d D 1 . . H



#==============================================================================

# MOLECULAR GEOMETRY

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mn01 C01 . 1.795(3) ?
Mn01 C02 . 1.806(3) ?
Mn01 C03 . 1.812(3) ?
Mn01 N02 . 2.041(2) ?
Mn01 N01 . 2.042(2) ?
Mn01 O04 . 2.068(2) ?
O04 H1A . 0.842(14) ?
O04 H1B . 0.882(19) ?
N02 C020 . 1.343(3) ?
N02 C016 . 1.353(3) ?
C017 C018 . 1.383(3) ?
C017 C016 . 1.391(3) ?
C017 H17 . 0.93 ?
N01 C011 . 1.342(3) ?
N01 C015 . 1.350(3) ?
C016 C015 . 1.474(3) ?
O01 C01 . 1.139(3) ?
C013 C012 . 1.373(4) ?
C013 C014 . 1.382(3) ?
C013 H13 . 0.93 ?
C015 C014 . 1.392(3) ?
C014 H14 . 0.93 ?
C018 C019 . 1.383(4) ?
C018 H18 . 0.93 ?
C012 C011 . 1.383(3) ?
C012 H12 . 0.93 ?
C019 C020 . 1.380(4) ?
C019 H19 . 0.93 ?
C02 O02 . 1.141(3) ?
C020 H20 . 0.93 ?
C011 H11 . 0.93 ?
C03 O03 . 1.142(3) ?
S1 O05 . 1.338(3) ?
S1 O08 . 1.414(4) ?
S1 O09 . 1.437(5) ?
S1 C021 . 1.873(4) ?
F1 C021 . 1.331(6) ?
F2 C021 . 1.272(5) ?
F3 C021 . 1.344(5) ?
S2 O07 . 1.431(7) ?
S2 O06 . 1.442(7) ?
S2 O05 . 1.492(3) ?
S2 C021 . 1.711(4) ?
F6 C021 . 1.328(6) ?
F4 C021 . 1.387(6) ?
F5 C021 . 1.333(9) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C01 Mn01 C02 86.96(13) . . ?
C01 Mn01 C03 90.42(12) . . ?
C02 Mn01 C03 86.78(13) . . ?
C01 Mn01 N02 91.86(10) . . ?
C02 Mn01 N02 174.74(10) . . ?
C03 Mn01 N02 98.36(11) . . ?
C01 Mn01 N01 94.87(11) . . ?
C02 Mn01 N01 95.67(10) . . ?
C03 Mn01 N01 174.28(10) . . ?
N02 Mn01 N01 79.31(8) . . ?
C01 Mn01 O04 174.75(10) . . ?
C02 Mn01 O04 98.15(12) . . ?
C03 Mn01 O04 91.06(10) . . ?
N02 Mn01 O04 82.94(8) . . ?
N01 Mn01 O04 83.49(8) . . ?
Mn01 O04 H1A 109(3) . . ?
Mn01 O04 H1B 113(3) . . ?
H1A O04 H1B 112(4) . . ?
C020 N02 C016 118.4(2) . . ?
C020 N02 Mn01 126.17(17) . . ?
C016 N02 Mn01 115.42(14) . . ?
C018 C017 C016 119.0(2) . . ?
C018 C017 H17 120.5 . . ?
C016 C017 H17 120.5 . . ?
C011 N01 C015 118.4(2) . . ?
C011 N01 Mn01 125.89(16) . . ?
C015 N01 Mn01 115.64(15) . . ?
N02 C016 C017 121.9(2) . . ?
N02 C016 C015 114.75(19) . . ?
C017 C016 C015 123.4(2) . . ?
C012 C013 C014 119.1(2) . . ?
C012 C013 H13 120.5 . . ?
C014 C013 H13 120.5 . . ?
N01 C015 C014 121.5(2) . . ?
N01 C015 C016 114.7(2) . . ?
C014 C015 C016 123.8(2) . . ?
C013 C014 C015 119.2(2) . . ?
C013 C014 H14 120.4 . . ?
C015 C014 H14 120.4 . . ?
C019 C018 C017 119.1(2) . . ?
C019 C018 H18 120.4 . . ?
C017 C018 H18 120.4 . . ?
C013 C012 C011 119.1(2) . . ?
C013 C012 H12 120.5 . . ?
C011 C012 H12 120.5 . . ?
C020 C019 C018 119.1(2) . . ?
C020 C019 H19 120.5 . . ?
C018 C019 H19 120.5 . . ?
O02 C02 Mn01 173.9(3) . . ?
O01 C01 Mn01 178.3(3) . . ?
N02 C020 C019 122.6(2) . . ?
N02 C020 H20 118.7 . . ?
C019 C020 H20 118.7 . . ?
N01 C011 C012 122.6(2) . . ?
N01 C011 H11 118.7 . . ?
C012 C011 H11 118.7 . . ?
O03 C03 Mn01 175.4(3) . . ?
O05 S1 O08 119.6(3) . . ?
O05 S1 O09 110.2(4) . . ?
O08 S1 O09 114.8(4) . . ?
O05 S1 C021 103.82(17) . . ?
O08 S1 C021 106.9(3) . . ?
O09 S1 C021 98.7(3) . . ?
O07 S2 O06 116.6(6) . . ?
O07 S2 O05 114.3(4) . . ?
O06 S2 O05 111.7(3) . . ?
O07 S2 C021 104.9(4) . . ?
O06 S2 C021 102.3(3) . . ?
O05 S2 C021 105.29(19) . . ?
F2 C021 F6 73.3(4) . . ?
F2 C021 F1 113.7(4) . . ?
F6 C021 F1 102.8(3) . . ?
F2 C021 F5 111.5(6) . . ?
F6 C021 F5 128.0(6) . . ?
F1 C021 F5 26.0(5) . . ?
F2 C021 F3 108.9(4) . . ?
F6 C021 F3 36.6(3) . . ?
F1 C021 F3 95.6(4) . . ?
F5 C021 F3 119.0(7) . . ?
F2 C021 F4 30.9(3) . . ?
F6 C021 F4 104.0(5) . . ?
F1 C021 F4 103.4(4) . . ?
F5 C021 F4 89.7(7) . . ?
F3 C021 F4 139.8(5) . . ?
F2 C021 S2 124.7(3) . . ?
F6 C021 S2 117.4(3) . . ?
F1 C021 S2 115.5(3) . . ?
F5 C021 S2 102.0(5) . . ?
F3 C021 S2 90.0(3) . . ?
F4 C021 S2 112.2(4) . . ?
F2 C021 S1 110.9(3) . . ?
F6 C021 S1 127.0(3) . . ?
F1 C021 S1 120.3(3) . . ?
F5 C021 S1 100.6(5) . . ?
F3 C021 S1 105.3(3) . . ?
F4 C021 S1 95.1(3) . . ?
S2 C021 S1 17.24(10) . . ?
S1 O05 S2 22.01(9) . . ?

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
O04 H1A O09 0.842(14) 1.77(2) 2.567(5) 158(5) 3
O04 H1B O09 0.882(19) 2.33(4) 2.976(10) 131(4) 1_565
O04 H1B O05 0.882(19) 2.05(2) 2.895(4) 160(4) 1_565
C014 H14 O08 0.93 2.53 3.461(5) 173.7 .
C017 H17 O08 0.93 2.46 3.385(5) 176.1 .
C018 H18 O02 0.93 2.56 3.221(3) 128.5 4_665
C019 H19 O03 0.93 2.55 3.362(3) 145.8 3_665

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
